4003056 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 5.2000 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 6.0250 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 4.9500 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 6.2792 -1.8875 0.0000 C 0 0 3 0 0 0 0 0 0 5.6125 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 7.6750 -2.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 7.0667 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 4.1625 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5500 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 7 1 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 8 1 0 0 0 5 4 1 0 0 0 M END > 4003056 > 1.56 > 0.22 > 2 > 21.6 > 0 > 2 > FREE > MFCD09055206 > 938458-87-8 > 5-(bromomethyl)-3-ethyl-4,5-dihydroisoxazole $$$$ 4004341 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.5125 -2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 2.1792 -2.5792 0.0000 N 0 0 3 0 0 0 0 0 0 2.8500 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 -0.6417 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1792 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 4 3 2 0 0 0 M END > 4004341 > 1.34 > -1.67 > 0 > 17.8 > 0 > 1 > FREE > MFCD02179565 > 15803-02-8 > 4-bromo-1-methyl-1H-pyrazole $$$$ 4009611 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -0.4208 -0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2000 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2000 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9125 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9125 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3500 -0.5542 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8917 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 0.9833 0.0000 O 0 0 0 0 0 0 0 0 0 2.1292 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 8 2 0 0 0 10 8 1 0 0 0 11 3 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 4 5 1 0 0 0 7 9 1 0 0 0 M END > 4009611 > 2.12 > 0.1 > 2 > 35.3 > 0 > 3 > FREE > MFCD09055268 > 938458-97-0 > 5-bromo-2-(methoxymethyl)-1,3-benzoxazole $$$$ 4009614 Accelrys06182113592D 1 1.00000 0.00000 0 13 15 0 0 0 999 V2000 1.4292 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 -0.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0.9500 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0.1667 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.1708 0.0000 C 0 0 3 0 0 0 0 0 0 0.1667 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -0.6167 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 5 1 0 0 0 9 4 2 0 0 0 10 6 2 0 0 0 11 9 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 8 7 1 0 0 0 4 6 1 0 0 0 11 12 2 0 0 0 M END > 4009614 > 3.05 > -3.97 > 1 > 26.0 > 0 > 2 > FREE > MFCD08691458 > 915923-17-0 > 5-bromo-2-cyclopropyl-1,3-benzoxazole $$$$ 4010927 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 4.3125 1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 3.1000 1.9000 0.0000 N 0 0 3 0 0 0 0 0 0 3.7042 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3292 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 1.8625 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3792 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.8292 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 5.0625 1.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 8 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 2 5 1 0 0 0 M END > 4010927 > 0.72 > -1.09 > 2 > 17.8 > 0 > 1 > HBr > MFCD16039341 > 94614-84-3 > 1-(2-bromoethyl)-1H-imidazole hydrobromide $$$$ 4010929 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 0.3750 1.5333 0.0000 N 0 0 0 0 0 0 0 0 0 1.0875 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 1.5250 1.1583 0.0000 N 0 0 3 0 0 0 0 0 0 0.3750 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 1.0875 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 3.4000 1.8083 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6500 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 0.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 3 2 1 0 0 0 M END > 4010929 > 0.48 > -0.89 > 2 > 30.7 > 0 > 2 > HBr > MFCD16622075 > 94614-63-8 > 1-(2-bromoethyl)-1H-1,2,4-triazole hydrobromide $$$$ 4013432 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.9333 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3292 1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 1.9542 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7208 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.6500 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 0.8542 0.0000 O 0 0 0 0 0 0 0 0 0 2.3292 2.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8042 2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 1.0083 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 4 5 2 0 0 0 M END > 4013432 > 1.11 > -0.73 > 1 > 66.0 > 2 > 3 > FREE > MFCD06808784 > 82231-52-5 > 4-bromo-3-methyl-1H-pyrazole-5-carboxylic acid $$$$ 4013688 Accelrys06182113592D 1 1.00000 0.00000 0 13 12 0 0 0 999 V2000 7.8292 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 8.2417 -4.5875 0.0000 N 0 0 0 0 0 0 0 0 0 6.5875 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 7.0000 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 8.2417 -6.0167 0.0000 N 0 0 0 0 0 0 0 0 0 5.7625 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -6.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 5.3500 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 9.0667 -6.7292 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 11 1 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 6 2 0 0 0 11 9 2 0 0 0 12 10 1 0 0 0 12 7 2 0 0 0 M END > 4013688 > 1.48 > 0.62 > 3 > 59.1 > 2 > 2 > HCl > MFCD11843078 > 67386-39-4 > 2-(4-bromophenoxy)ethanimidamide hydrochloride $$$$ 4014101 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 4.9417 -4.6042 0.0000 N 0 0 0 0 0 0 0 0 0 5.6542 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -2.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 6.3792 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 7.2042 -4.6125 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 6 1 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 4 2 2 0 0 0 M END > 4014101 > 2.09 > -2.24 > 0 > 12.9 > 0 > 1 > HBr > MFCD11841280 > 1185568-51-7 > 4-bromo-2-methylpyridine hydrobromide $$$$ 4016104 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 2.2917 -0.9917 0.0000 N 0 0 3 0 0 0 0 0 0 2.9542 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 1.8625 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 -3.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5792 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 3 5 1 0 0 0 M END > 4016104 > 0.99 > -1.65 > 2 > 17.8 > 0 > 1 > FREE > MFCD03727235 > 119291-22-4 > 1-(2-bromoethyl)-1H-pyrazole $$$$ 4023663 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 -2.1500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 -0.8792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0708 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 1.0292 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -0.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.2208 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 4.1667 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 4.2167 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 11 10 2 0 0 0 9 11 1 0 0 0 M END > 4023663 > 1.91 > -2.92 > 2 > 29.1 > 1 > 1 > FREE > MFCD00462518 > 5326-87-4 > 2-bromo-N-phenylacetamide $$$$ 4027035 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 4.1917 1.6083 0.0000 N 0 0 0 0 0 0 0 0 0 8.0917 1.6083 0.0000 Br 0 0 0 0 0 0 0 0 0 5.4917 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 7.4417 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 6.1417 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 5.4917 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 6.7917 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 8.8417 1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 9 1 0 0 0 7 3 1 0 0 0 8 10 1 0 0 0 9 7 1 0 0 0 10 5 2 0 0 0 8 3 2 0 0 0 M END > 4027035 > 2.06 > -0.19 > 3 > 12.9 > 0 > 1 > HBr > MFCD13186328 > 41038-63-5 > 3-(3-bromopropyl)pyridine hydrobromide $$$$ 4028495 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 3.1000 1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 2.4417 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 1.2750 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7417 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 4.4917 -0.2167 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 6 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 5 2 0 0 0 9 8 1 0 0 0 9 7 2 0 0 0 M END > 4028495 > 1.53 > -1.2 > 2 > 12.9 > 0 > 1 > HBr > MFCD08274972 > 72996-65-7 > 2-(2-bromoethyl)pyridine hydrobromide $$$$ 4028964 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 2.5042 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.2542 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 3.6292 2.0167 0.0000 N 0 0 3 0 0 0 0 0 0 1.3542 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0.7417 2.1833 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3792 2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2542 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 2 2 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 13 10 1 0 0 0 14 12 1 0 0 0 6 7 2 0 0 0 13 14 1 0 0 0 M END > 4028964 > 1.78 > -2.59 > 1 > 36.1 > 1 > 1 > FREE > MFCD07021325 > 900019-45-6 > 1-[(4-bromo-1H-pyrrol-2-yl)carbonyl]piperidine $$$$ 4029005 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.1792 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 1.5958 0.0000 N 0 0 0 0 0 0 0 0 0 2.5542 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 3.6792 3.5458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1792 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 2.1792 3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4292 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 7 1 1 0 0 0 8 7 3 0 0 0 9 5 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 6 1 0 0 0 13 10 1 0 0 0 6 3 1 0 0 0 M END > 4029005 > 3.05 > -3.83 > 1 > 45.9 > 0 > 3 > FREE > MFCD03787138 > 113893-02-0 > 5-bromo-2-methoxy-4,6-dimethylnicotinonitrile $$$$ 4029249 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 1.5292 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 1.1875 0.0000 N 0 0 3 0 0 0 0 0 0 2.6542 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 2.4875 0.0000 N 0 0 0 0 0 0 0 0 0 2.2792 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 1.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0292 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 0.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 5 1 0 0 0 8 4 2 0 0 0 M END > 4029249 > 2.27 > -2.71 > 1 > 29.3 > 1 > 0 > HCl > MFCD10565005 > 1093619-91-0 > (2-amino-4-bromophenyl)dimethylamine hydrochloride $$$$ 4029408 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 1.0917 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0917 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3917 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 3.0375 2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0.4417 0.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3917 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0.4417 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 3.6875 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3375 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 5.0875 0.5208 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 7 2 1 0 0 0 8 5 2 0 0 0 9 1 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 8 4 1 0 0 0 M END > 4029408 > 3.83 > -4.04 > 2 > 12.0 > 1 > 0 > HCl > MFCD26959422 > 1609395-76-7 > (4-bromo-3-methylphenyl)ethylamine hydrochloride $$$$ 4029510 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.0667 1.6458 0.0000 N 0 0 0 0 0 0 0 0 0 1.4167 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 1.4167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 3.3667 1.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7667 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 6 2 0 0 0 6 4 1 0 0 0 7 3 2 0 0 0 8 4 1 0 0 0 9 2 1 0 0 0 5 3 1 0 0 0 M END > 4029510 > 0.09 > -1.97 > 0 > 34.9 > 0 > 2 > FREE > MFCD12198437 > 1123169-25-4 > 6-bromo-2-methyl-3(2H)-pyridazinone $$$$ 4029545 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.3125 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6875 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 1.9583 0.0000 N 0 0 0 0 0 0 0 0 0 1.5000 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 0.9083 0.0000 S 0 0 0 0 0 0 0 0 0 3.4375 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.6875 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8125 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 0.8375 0.0000 N 0 0 0 0 0 0 0 0 0 2.3125 3.4208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8125 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 4.5625 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 1 2 0 0 0 8 9 2 0 0 0 9 7 1 0 0 0 10 4 1 0 0 0 11 7 1 0 0 0 12 6 1 0 0 0 13 8 1 0 0 0 5 4 1 0 0 0 8 6 1 0 0 0 M END > 4029545 > 3.64 > -4.19 > 0 > 38.9 > 1 > 1 > FREE > MFCD02664323 > 383131-01-9 > 4-bromo-6,7-dimethyl-1,3-benzothiazol-2-amine $$$$ 4029556 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1417 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 2.1750 0.0000 N 0 0 0 0 0 0 0 0 0 1.4292 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 4.0750 1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2750 0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 4 2 0 0 0 8 5 1 0 0 0 9 4 1 0 0 0 6 5 2 0 0 0 M END > 4029556 > 1.72 > -2.05 > 1 > 53.1 > 2 > 2 > FREE > MFCD00832862 > 27746-02-7 > 4-bromo-1H-pyrrole-2-carboxylic acid $$$$ 4029787 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 1.4292 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 2.3917 0.5375 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0542 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 6 3 2 0 0 0 M END > 4029787 > 0.84 > -1.31 > 1 > 66.0 > 2 > 3 > FREE > MFCD00463984 > 13745-17-0 > 4-bromo-1H-pyrazole-5-carboxylic acid $$$$ 4030161 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.9500 1.8458 0.0000 N 0 0 0 0 0 0 0 0 0 1.9500 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 1.5042 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.6625 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 2.6625 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 3.3125 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3125 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 3.9625 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 3.9625 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 4.6125 1.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7542 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 4 1 0 0 0 7 5 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 8 1 0 0 0 11 3 1 0 0 0 12 11 1 0 0 0 2 5 1 0 0 0 9 7 2 0 0 0 M END > 4030161 > 1.47 > -2.11 > 1 > 48.9 > 2 > 2 > FREE > MFCD03197450 > 540516-28-7 > (5-bromo-1H-benzimidazol-2-yl)methanol $$$$ 4030598 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.4792 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0.2917 2.6083 0.0000 N 0 0 0 0 0 0 0 0 0 2.2292 2.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0.9792 2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0.3667 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1875 1.3583 0.0000 N 0 0 0 0 0 0 0 0 0 2.6042 0.4083 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1042 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 6 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 8 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 4 7 2 0 0 0 8 3 2 0 0 0 M END > 4030598 > 2.49 > -3.09 > 0 > 67.6 > 2 > 2 > FREE > MFCD03541051 > 42951-65-5 > 5-bromo-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine $$$$ 4031351 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.7000 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 3.8542 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 2.2208 0.0000 N 0 0 3 0 0 0 0 0 0 1.9500 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 2.9042 0.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5750 2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 4.4542 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 4 5 1 0 0 0 M END > 4031351 > 1.07 > -1.71 > 2 > 44.1 > 0 > 3 > FREE > MFCD02253785 > 211738-66-8 > methyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate $$$$ 4031452 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 3.0292 1.5583 0.0000 N 0 0 3 0 0 0 0 0 0 3.0292 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 1.8792 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 3.6792 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 1.1833 0.0000 C 0 0 3 0 0 0 0 0 0 4.3292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3292 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1917 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 9 7 2 0 0 0 10 3 1 0 0 0 11 9 1 0 0 0 12 8 1 0 0 0 13 8 1 0 0 0 14 8 1 0 0 0 4 5 1 0 0 0 11 6 2 0 0 0 M END > 4031452 > 2.57 > -3.25 > 1 > 30.2 > 0 > 2 > FREE > MFCD06660406 > 904813-42-9 > 3-bromo-2-tert-butylimidazo[1,2-a]pyrimidine $$$$ 4031600 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.1500 2.2042 0.0000 N 0 0 0 0 0 0 0 0 0 1.4667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 1.1500 0.0000 S 0 0 0 0 0 0 0 0 0 2.2792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 2.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0.1667 1.8958 0.0000 N 0 0 0 0 0 0 0 0 0 3.7792 2.2958 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6542 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 12 1 0 0 0 12 6 2 0 0 0 4 5 1 0 0 0 10 11 2 0 0 0 M END > 4031600 > 3.12 > -3.65 > 1 > 50.9 > 2 > 1 > FREE > MFCD04448799 > 872696-03-2 > 4-bromo-2-hydrazino-1,3-benzothiazole $$$$ 4031844 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.0000 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 3.3750 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 3.3750 1.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.8750 1.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.1250 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 1.1250 0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 6 4 2 0 0 0 M END > 4031844 > 3.36 > -3.82 > 0 > 26.0 > 1 > 0 > FREE > MFCD01764744 > 56978-48-4 > (4-bromo-2,3-dichlorophenyl)amine $$$$ 4031966 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.0500 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 2.0500 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 2.7625 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2.7625 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 4.0625 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 4.0625 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 4.7125 1.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4792 2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 4 2 0 0 0 7 5 2 0 0 0 8 10 2 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 2 1 0 0 0 12 8 1 0 0 0 13 9 1 0 0 0 4 2 1 0 0 0 6 8 1 0 0 0 M END > 4031966 > 2.57 > -3.15 > 1 > 36.0 > 2 > 1 > FREE > MFCD11053994 > 666752-18-7 > (5-bromo-3-methyl-1H-indol-2-yl)methanol $$$$ 4031974 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -0.2458 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9250 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 1.0875 0.0000 N 0 0 0 0 0 0 0 0 0 1.0542 1.8333 0.0000 N 0 0 3 0 0 0 0 0 0 -1.4333 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0583 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 2.9583 0.0000 O 0 0 0 0 0 0 0 0 0 2.3542 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1750 1.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7042 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 2 2 0 0 0 9 13 1 0 0 0 10 6 1 0 0 0 11 5 1 0 0 0 12 5 1 0 0 0 13 12 1 0 0 0 14 11 1 0 0 0 6 7 2 0 0 0 14 9 1 0 0 0 M END > 4031974 > 0.75 > -1.73 > 1 > 45.3 > 1 > 2 > FREE > MFCD07021345 > 900019-58-1 > 4-[(4-bromo-1H-pyrrol-2-yl)carbonyl]morpholine $$$$ 4032123 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.5000 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 3.3750 3.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6250 3.0833 0.0000 C 0 0 3 0 0 0 0 0 0 2.2500 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 3.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 3.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 1 0 0 0 7 5 1 0 0 0 3 6 1 0 0 0 M END > 4032123 > 1.28 > -1.5 > 0 > 9.2 > 0 > 1 > FREE > MFCD07371502 > 13047-01-3 > 3-bromotetrahydro-2H-pyran $$$$ 4032198 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.7667 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 1.1250 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0.4750 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0.4750 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0667 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 4 2 0 0 0 10 6 2 0 0 0 11 12 2 0 0 0 12 9 1 0 0 0 3 5 2 0 0 0 10 11 1 0 0 0 M END > 4032198 > 3.03 > -3.42 > 0 > 33.1 > 1 > 2 > FREE > MFCD00234482 > 939-16-2 > 3-bromo-2-quinolinol $$$$ 4034148 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.9917 1.6708 0.0000 N 0 0 3 0 0 0 0 0 0 2.7417 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0.8375 2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0.8375 1.2958 0.0000 N 0 0 0 0 0 0 0 0 0 1.5500 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.5500 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 4.2417 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 1.6708 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2417 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 6 2 0 0 0 5 7 2 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 11 1 0 0 0 10 2 1 0 0 0 11 10 2 0 0 0 12 9 1 0 0 0 13 8 1 0 0 0 4 5 1 0 0 0 8 9 2 0 0 0 M END > 4034148 > 0.6 > -1.46 > 1 > 43.6 > 0 > 3 > FREE > MFCD11054020 > 1060817-73-3 > 3-bromo-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine $$$$ 4034410 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.9000 1.1333 0.0000 N 0 0 3 0 0 0 0 0 0 2.6500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0.7417 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0.7417 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 3.0250 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 4.9000 1.1333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6500 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 7 2 0 0 0 5 8 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 6 2 0 0 0 10 3 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 6 1 0 0 0 4 5 1 0 0 0 11 10 2 0 0 0 M END > 4034410 > 0.6 > -1.46 > 1 > 43.6 > 0 > 3 > FREE > MFCD11505342 > 1082766-52-6 > 5-bromo-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine $$$$ 4035533 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 2.9875 1.8750 0.0000 N 0 0 3 0 0 0 0 0 0 3.5917 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 3.9667 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 1.9125 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5917 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 0.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 9 1 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 3 4 1 0 0 0 M END > 4035533 > 0.99 > -1.42 > 2 > 17.8 > 0 > 1 > HBr > MFCD12197373 > 581103-38-0 > 1-(2-bromoethyl)-2-methyl-1H-imidazole hydrobromide $$$$ 4035576 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.8667 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 3.3125 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 3.3125 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0250 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.0250 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0.9917 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 4.6292 1.9458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1167 2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 6 4 1 0 0 0 M END > 4035576 > 0.18 > -2.15 > 2 > 60.9 > 1 > 2 > FREE > MFCD12030834 > 1177354-50-5 > 2-(4-bromo-1H-pyrazol-1-yl)acetamide $$$$ 4035629 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1792 1.8583 0.0000 N 0 0 3 0 0 0 0 0 0 2.6167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 3.3375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 1.8583 0.0000 C 0 0 3 0 0 0 0 0 0 2.3917 0.5375 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0542 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 4 5 1 0 0 0 M END > 4035629 > 2.17 > -2.44 > 1 > 17.8 > 0 > 1 > FREE > MFCD18917011 > 1308384-38-4 > 5-bromo-1-isopropyl-1H-pyrazole $$$$ 4035636 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.3500 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.3500 0.8208 0.0000 N 0 0 3 0 0 0 0 0 0 0.6375 1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0.6375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1917 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 -0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9542 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 5 3 2 0 0 0 M END > 4035636 > 1.34 > -1.52 > 0 > 17.8 > 0 > 1 > FREE > MFCD11656572 > 361476-01-9 > 5-bromo-1-methyl-1H-pyrazole $$$$ 4035997 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.2542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 1.7708 0.0000 N 0 0 0 0 0 0 0 0 0 3.2292 1.7708 0.0000 N 0 0 0 0 0 0 0 0 0 3.4667 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5375 0.8208 0.0000 C 0 0 3 0 0 0 0 0 0 0.8042 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 -0.1375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1792 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -0.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 9 2 1 0 0 0 10 5 1 0 0 0 7 8 1 0 0 0 5 4 2 0 0 0 M END > 4035997 > 2.31 > -2.64 > 1 > 28.7 > 1 > 1 > HCl > MFCD26959424 > 1637774-78-7 > 4-bromo-5-cyclopropyl-3-methyl-1H-pyrazole hydrochloride $$$$ 4036279 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 4.1417 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 5.3542 1.0833 0.0000 N 0 0 3 0 0 0 0 0 0 4.7500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 5.1250 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 7.9000 1.6208 0.0000 Br 0 0 0 0 0 0 0 0 0 6.6292 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 7.3417 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 8.6417 0.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 9 1 0 0 0 8 6 1 0 0 0 9 8 1 0 0 0 2 5 1 0 0 0 M END > 4036279 > 1.05 > -1.48 > 3 > 17.8 > 0 > 1 > HBr > MFCD18917307 > 109914-45-6 > 1-(3-bromopropyl)-1H-imidazole hydrobromide $$$$ 4037584 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 3.5792 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 2.3667 1.9083 0.0000 C 0 0 3 0 0 0 0 0 0 1.0917 1.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9750 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 3.3500 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 2 7 1 0 0 0 M END > 4037584 > 1.05 > -1.3 > 1 > 9.2 > 0 > 1 > FREE > MFCD08234790 > 165253-29-2 > 3-(bromomethyl)tetrahydrofuran $$$$ 4039695 Accelrys06182113592D 1 1.00000 0.00000 0 9 10 0 0 0 999 V2000 2.4542 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 2.0792 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 1.1375 0.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0.6375 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 0.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 9 3 1 0 0 0 4 5 1 0 0 0 7 8 1 0 0 0 M END > 4039695 > 1.09 > -1.51 > 1 > 38.9 > 0 > 3 > FREE > MFCD12827917 > 121562-08-1 > 3-bromo-5-cyclopropyl-1,2,4-oxadiazole $$$$ 4039890 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 3.3375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 1.8583 0.0000 C 0 0 3 0 0 0 0 0 0 2.3917 0.5375 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0542 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 5 3 2 0 0 0 M END > 4039890 > 2.52 > -2.74 > 1 > 28.7 > 1 > 1 > FREE > MFCD16249535 > 60061-60-1 > 4-bromo-5-isopropyl-1H-pyrazole $$$$ 4039909 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.9375 1.3375 0.0000 N 0 0 3 0 0 0 0 0 0 2.3792 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 2.3792 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 1.3375 0.0000 C 0 0 3 0 0 0 0 0 0 3.7000 2.1500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8125 1.9875 0.0000 F 0 0 0 0 0 0 0 0 0 0.8125 0.6875 0.0000 F 0 0 0 0 0 0 0 0 0 3.7000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 4 5 1 0 0 0 M END > 4039909 > 1.9 > -2.36 > 1 > 17.8 > 0 > 1 > FREE > MFCD14702889 > 1215295-92-3 > 4-bromo-1-(difluoromethyl)-3-methyl-1H-pyrazole $$$$ 4040160 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 1.7292 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 2.4792 1.8333 0.0000 N 0 0 3 0 0 0 0 0 0 2.7792 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 2.2250 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 2.3083 0.0000 N 0 0 3 0 0 0 0 0 0 2.8542 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 -0.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6042 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 4.7292 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 4.7292 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 10 6 1 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 13 9 2 0 0 0 14 13 1 0 0 0 15 12 2 0 0 0 16 14 2 0 0 0 4 5 2 0 0 0 15 16 1 0 0 0 M END > 4040160 > 3.09 > -3.89 > 3 > 34.0 > 0 > 2 > FREE > MFCD14702897 > 1215296-00-6 > 1-benzyl-3-bromo-N,N-dimethyl-1H-1,2,4-triazol-5-amine $$$$ 4040469 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0917 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 1.7042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 2.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0.4917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 2.9833 0.0000 N 0 0 0 0 0 0 0 0 0 2.4167 2.0375 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2250 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 5 3 1 0 0 0 M END > 4040469 > -0.37 > -0.18 > 1 > 61.8 > 2 > 3 > FREE > MFCD14702904 > 23164-67-2 > (3-bromo-1H-1,2,4-triazol-5-yl)methanol $$$$ 4040511 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.8375 1.0917 0.0000 N 0 0 0 0 0 0 0 0 0 1.2292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 2.2125 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0.5167 0.8833 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1583 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 4 5 1 0 0 0 M END > 4040511 > 0.21 > -1.89 > 0 > 61.5 > 2 > 2 > FREE > MFCD20502839 > 15777-64-7 > 3-bromo-1H-1,2,4-triazol-5-ol $$$$ 4040627 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.8125 2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 2.1875 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5625 2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 2.7917 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 0.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5042 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3042 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 4 2 2 0 0 0 M END > 4040627 > 2.4 > -2.63 > 1 > 28.7 > 1 > 1 > FREE > MFCD17078878 > 736073-76-0 > 4-bromo-3-ethyl-5-methyl-1H-pyrazole $$$$ 4040688 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.6042 1.5250 0.0000 S 0 0 3 0 0 0 0 0 0 2.3542 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 1.6750 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0.8667 1.6583 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.6042 1.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3542 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 2 2 0 0 0 5 7 2 0 0 0 6 3 2 0 0 0 7 4 1 0 0 0 8 1 2 0 0 0 9 1 2 0 0 0 10 1 1 0 0 0 11 5 1 0 0 0 12 4 1 0 0 0 13 6 1 0 0 0 6 5 1 0 0 0 M END > 4040688 > 2.03 > -3.0 > 1 > 34.1 > 0 > 2 > FREE > MFCD14702910 > 14207-30-8 > 4-bromo-2,5-dimethylbenzenesulfonyl chloride $$$$ 4040849 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 3.0667 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0917 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 2.8417 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 2.3125 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3417 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 1.1417 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 2 0 0 0 9 5 1 0 0 0 3 5 2 0 0 0 M END > 4040849 > 1.66 > -1.99 > 1 > 45.8 > 1 > 2 > FREE > MFCD16556140 > 1287752-82-2 > 4-bromo-3-methyl-1H-pyrazole-5-carbaldehyde $$$$ 4041076 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 1.6667 1.2000 0.0000 N 0 0 3 0 0 0 0 0 0 2.3167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.2000 0.0000 C 0 0 3 0 0 0 0 0 0 4.2667 1.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6667 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 3.6167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 8 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 9 7 1 0 0 0 3 9 1 0 0 0 M END > 4041076 > 1.9 > -1.22 > 1 > 3.2 > 0 > 1 > HBr > MFCD00101673 > 89796-23-6 > 3-(bromomethyl)-1-methylpiperidine hydrobromide $$$$ 4044062 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 3.0000 0.3750 0.0000 N 0 0 3 0 0 0 0 0 0 2.3917 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 2.7667 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 0.1083 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7125 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0750 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 -0.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 8 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 7 1 0 0 0 5 3 1 0 0 0 M END > 4044062 > 1.87 > -1.19 > 2 > 3.2 > 0 > 1 > HBr > MFCD20441432 > 1390655-09-0 > 3-(bromomethyl)-1-ethylpyrrolidine hydrobromide $$$$ 4044701 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.8375 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 1.2292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 2.2125 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0.5167 0.8833 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.1542 0.8833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 4 5 1 0 0 0 M END > 4044701 > 1.41 > -1.74 > 0 > 41.6 > 1 > 2 > FREE > MFCD19691754 > 15777-55-6 > 5-bromo-3-chloro-1H-1,2,4-triazole $$$$ 4044778 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 2.4042 1.2500 0.0000 N 0 0 3 0 0 0 0 0 0 1.7542 0.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0.4542 0.8750 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4042 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7542 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.8042 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 9 7 1 0 0 0 M END > 4044778 > 2.1 > -1.39 > 1 > 3.2 > 0 > 1 > HBr > MFCD00179635 > 1390654-84-8 > 2-(bromomethyl)-1-methylpiperidine hydrobromide $$$$ 4044960 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.7917 1.6083 0.0000 N 0 0 3 0 0 0 0 0 0 1.3542 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7917 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6042 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 0.9958 0.0000 N 0 0 0 0 0 0 0 0 0 3.1167 0.1833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5625 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 6 3 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 10 9 1 0 0 0 5 3 1 0 0 0 M END > 4044960 > 2.19 > -2.79 > 1 > 28.7 > 0 > 1 > FREE > MFCD18917077 > 1308384-54-4 > 4-bromo-1-ethyl-1H-pyrrole-2-carbonitrile $$$$ 4045069 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.4750 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 -1.0792 0.0000 N 0 0 0 0 0 0 0 0 0 2.4000 -1.2292 0.0000 N 0 0 0 0 0 0 0 0 0 1.8292 -2.2167 0.0000 N 0 0 0 0 0 0 0 0 0 1.3542 -1.6917 0.0000 N 0 0 0 0 0 0 0 0 0 3.0875 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 3.0875 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.3125 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 4.3125 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 -3.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 6 2 0 0 0 9 10 2 0 0 0 10 8 1 0 0 0 11 7 2 0 0 0 12 9 1 0 0 0 2 5 1 0 0 0 9 11 1 0 0 0 M END > 4045069 > 2.59 > -3.05 > 1 > 54.5 > 1 > 3 > FREE > MFCD01651917 > 50907-23-8 > 5-(4-bromophenyl)-2H-tetrazole $$$$ 4045144 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.1500 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7625 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 -1.7542 0.0000 C 0 0 3 0 0 0 0 0 0 4.9917 -1.7542 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1500 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.7625 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 4 1 0 0 0 10 4 1 0 0 0 3 8 1 0 0 0 M END > 4045144 > 4.33 > -4.35 > 1 > 0.0 > 0 > 0 > FREE > MFCD01318112 > 5433-01-2 > 1-bromo-3-isopropylbenzene $$$$ 4045152 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 2.4625 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 -1.7167 0.0000 N 0 0 0 0 0 0 0 0 0 1.8500 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 2.4667 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 1.2375 -1.3667 0.0000 C 0 0 3 0 0 0 0 0 0 3.6917 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 6.1417 -2.7875 0.0000 Br 0 0 0 0 0 0 0 0 0 5.5292 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 4.9167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 4.9167 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2375 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0.6250 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 11 2 0 0 0 8 6 1 0 0 0 9 7 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 8 1 0 0 0 13 8 2 0 0 0 14 5 1 0 0 0 15 5 1 0 0 0 16 5 1 0 0 0 7 10 1 0 0 0 M END > 4045152 > 3.66 > -4.41 > 4 > 38.3 > 1 > 2 > FREE > MFCD08703140 > 68819-84-1 > tert-butyl (4-bromobenzyl)carbamate $$$$ 4045186 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 3.5417 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 4.1542 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.7750 -5.3417 0.0000 I 0 0 0 0 0 0 0 0 0 2.9292 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 -3.9250 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5417 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 5 1 0 0 0 6 8 2 0 0 0 M END > 4045186 > 2.78 > -3.64 > 0 > 12.9 > 0 > 1 > FREE > MFCD00691506 > 223463-13-6 > 5-bromo-2-iodopyridine $$$$ 4045232 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.0875 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0.6417 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.0875 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 1.8000 0.5875 0.0000 N 0 0 3 0 0 0 0 0 0 1.8000 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1083 0.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4042 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 4 3 1 0 0 0 M END > 4045232 > 0.56 > -0.86 > 0 > 30.7 > 0 > 2 > FREE > MFCD11109755 > 56616-91-2 > 3-bromo-1-methyl-1H-1,2,4-triazole $$$$ 4045534 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.7042 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 1.0917 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4875 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 0.7167 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 1.4667 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0917 2.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2250 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 3 4 1 0 0 0 M END > 4045534 > 1.63 > -1.98 > 2 > 30.7 > 0 > 2 > FREE > MFCD21364406 > 64907-53-5 > 5-bromo-1-propyl-1H-1,2,4-triazole $$$$ 4045678 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 2.9958 0.0000 O 0 0 0 0 0 0 0 0 0 1.0875 1.0958 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4042 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2333 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 3 5 1 0 0 0 M END > 4045678 > 1.65 > -1.91 > 0 > 46.3 > 1 > 3 > FREE > MFCD22575217 > 10067-92-2 > 4-bromo-5-methyl-3-isoxazolol $$$$ 4046171 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 6.0667 3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 4.6417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 4.6417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 3.3417 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 7 2 0 0 0 9 3 2 0 0 0 10 8 1 0 0 0 6 4 1 0 0 0 9 8 1 0 0 0 M END > 4046171 > 1.92 > -2.29 > 0 > 38.9 > 0 > 3 > FREE > MFCD13193309 > 1260863-86-2 > 6-bromo[1,3]oxazolo[4,5-b]pyridine $$$$ 4047486 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 3.7250 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2250 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 5.9750 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 4.4750 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9750 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.4750 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8375 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 6.7250 4.7917 0.0000 Br 0 0 0 0 0 0 0 0 0 6.7250 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 8.2250 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 3 1 0 0 0 10 2 1 0 0 0 11 2 1 0 0 0 5 9 2 0 0 0 M END > 4047486 > 1.26 > -1.85 > 1 > 33.1 > 1 > 2 > HCl > MFCD28024784 > 1609403-17-9 > 2-(5-bromo-3-pyridinyl)-2-propanol hydrochloride $$$$ 4047938 Accelrys06182113592D 1 1.00000 0.00000 0 6 6 0 0 0 999 V2000 3.0542 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.7208 0.0000 N 0 0 0 0 0 0 0 0 0 2.1750 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1750 3.1833 0.0000 S 0 0 0 0 0 0 0 0 0 0.7500 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 1.9708 0.0000 Br 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 2 5 2 0 0 0 M END > 4047938 > 1.58 > -1.75 > 0 > 12.9 > 0 > 1 > FREE > MFCD11110322 > 54390-97-5 > 5-bromoisothiazole $$$$ 4048787 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 5.9417 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 4.6417 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 5.9417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0417 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 3 2 0 0 0 9 5 1 0 0 0 10 6 2 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 6 3 1 0 0 0 12 11 2 0 0 0 M END > 4048787 > 2.02 > -2.55 > 0 > 25.8 > 0 > 2 > FREE > MFCD18436186 > 1264037-60-6 > 4-bromo-2-methylquinazoline $$$$ 4050580 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.7250 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 2.2250 2.3833 0.0000 C 0 0 3 0 0 0 0 0 0 6.0292 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 6.0292 3.1333 0.0000 N 0 0 0 0 0 0 0 0 0 1.8375 3.8333 0.0000 F 0 0 0 0 0 0 0 0 0 0.7500 2.1250 0.0000 F 0 0 0 0 0 0 0 0 0 2.3542 0.8875 0.0000 F 0 0 0 0 0 0 0 0 0 7.2417 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 4 1 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 6 5 1 0 0 0 M END > 4050580 > 2.05 > -2.52 > 1 > 28.7 > 1 > 1 > FREE > MFCD13189505 > 93608-11-8 > 5-bromo-3-(trifluoromethyl)-1H-pyrazole $$$$ 4085351 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.9875 1.8750 0.0000 N 0 0 3 0 0 0 0 0 0 3.5917 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 3.2167 2.5875 0.0000 N 0 0 0 0 0 0 0 0 0 3.9667 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7167 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 1.0042 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 8 1 0 0 0 3 5 1 0 0 0 M END > 4085351 > 0.4 > -0.94 > 2 > 39.9 > 0 > 3 > FREE > MFCD26940364 > 1559064-18-4 > 5-bromo-1-(methoxymethyl)-1H-1,2,4-triazole $$$$ 4085376 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0917 1.5833 0.0000 N 0 0 0 0 0 0 0 0 0 1.0917 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 2.2417 1.2083 0.0000 N 0 0 3 0 0 0 0 0 0 1.8042 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0.4792 0.3875 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3667 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 4.1167 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 8 1 0 0 0 3 4 1 0 0 0 M END > 4085376 > 0.4 > -0.94 > 2 > 39.9 > 0 > 3 > FREE > MFCD26940365 > 1559064-16-2 > 3-bromo-1-(methoxymethyl)-1H-1,2,4-triazole $$$$ 4085411 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 1.5375 1.4833 0.0000 N 0 0 3 0 0 0 0 0 0 1.5375 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0.3792 1.1083 0.0000 N 0 0 0 0 0 0 0 0 0 2.1875 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0.8250 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 1.8583 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5917 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 6 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 8 1 0 0 0 11 6 1 0 0 0 3 4 1 0 0 0 9 5 2 0 0 0 M END > 4085411 > 0.52 > 0 > 43.1 > 0 > 3 > FREE > MFCD11043988 > 1368328-57-7 > 6-bromo-3-methyl[1,2,4]triazolo[4,3-a]pyrimidine $$$$ 4171158 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 2.3375 -1.7500 0.0000 S 0 0 3 0 0 0 0 0 0 2.9875 -1.3750 0.0000 C 0 0 3 0 0 0 0 0 0 2.9875 -0.6250 0.0000 C 0 0 3 0 0 0 0 0 0 1.6917 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 -0.6250 0.0000 C 0 0 3 0 0 0 0 0 0 2.8667 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 1.8042 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 3.7292 -1.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1042 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 3.5667 -0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 4.4792 -2.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 1 2 0 0 0 7 1 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 3 1 0 0 0 5 3 1 0 0 0 M END > 4171158 > -0.84 > -6.02 > 0 > 80.4 > 2 > 4 > HCl > MFCD13186345 > 1239714-35-2 > 4-amino-2-bromotetrahydro-3-thiopheneol 1,1-dioxide hydrochloride $$$$ 4191652 Accelrys06182113592D 1 1.00000 0.00000 0 15 14 0 0 0 999 V2000 4.0250 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0250 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 0.1458 0.0000 S 0 0 0 0 0 0 0 0 0 4.8042 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 5.2875 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 -0.1042 0.0000 N 0 0 3 0 0 0 0 0 0 1.1625 -0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 3.3042 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 -1.9792 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5917 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 1.1625 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 6.1125 -1.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 6.9375 -1.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 8 1 0 0 0 7 13 1 0 0 0 8 1 1 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 11 6 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 4 5 2 0 0 0 7 12 1 0 0 0 M END > 4191652 > 2.43 > -2.05 > 2 > 15.3 > 1 > 2 > 2HCl > MFCD13186347 > 1269087-79-7 > 1-[(4-bromo-2-thienyl)methyl]piperazine dihydrochloride $$$$ 4300139 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.8000 2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0.8000 3.8833 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.5625 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5625 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3458 1.1458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 3 2 0 0 0 7 4 2 0 0 0 8 1 1 0 0 0 9 11 2 0 0 0 10 5 2 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 10 9 1 0 0 0 M END > 4300139 > 3.12 > -2.84 > 2 > 17.1 > 0 > 1 > FREE > MFCD01736608 > 161891-31-2 > (2E)-3-(4-bromophenyl)-3-chloroacrylaldehyde $$$$ 4303054 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.7500 0.1500 0.0000 S 0 0 0 0 0 0 0 0 0 -0.1833 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6125 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2375 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3708 -0.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2667 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 5 4 1 0 0 0 M END > 4303054 > 2.79 > -2.73 > 2 > 17.1 > 0 > 1 > FREE > MFCD01993682 > 32412-39-8 > 1-(5-bromo-2-thienyl)propan-1-one $$$$ 4900786 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.6167 -1.0167 0.0000 S 0 0 3 0 0 0 0 0 0 2.9667 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 3.2625 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 3.2042 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 2.1417 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 0.6875 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 2 0 0 0 6 7 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 2 6 2 0 0 0 M END > 4900786 > -0.75 > 0.42 > 1 > 34.1 > 0 > 2 > FREE > MFCD00456654 > 31554-48-0 > 3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide $$$$ 5122041 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -7.6167 -10.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4083 -16.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1.5917 -5.4250 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6583 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -13.7667 -10.7542 0.0000 N 0 0 0 0 0 0 0 0 0 4.6542 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 10.7000 10.6625 0.0000 C 0 0 0 0 0 0 0 0 0 13.7667 16.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 10.8125 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5250 5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 10.5667 0.0000 C 0 0 0 0 0 0 0 0 0 13.7417 5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 11 2 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 6 2 0 0 0 11 10 1 0 0 0 12 9 2 0 0 0 7 12 1 0 0 0 M END > 5122041 > 1.56 > -2.21 > 3 > 52.3 > 1 > 2 > FREE > MFCD00466099 > 35368-75-3 > 2-(4-bromophenoxy)acetamide $$$$ 5522464 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 -0.1125 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3125 -1.4167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9833 -1.4167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6500 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2000 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0.6375 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -2.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 6 2 0 0 0 9 10 2 0 0 0 10 8 1 0 0 0 11 7 2 0 0 0 12 9 1 0 0 0 3 5 2 0 0 0 11 9 1 0 0 0 M END > 5522464 > 1.44 > -2.07 > 1 > 38.9 > 0 > 3 > FREE > MFCD00491614 > 41420-90-0 > 2-(4-bromophenyl)-1,3,4-oxadiazole $$$$ 5722012 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 -3.5958 0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7708 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8958 0.7958 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7708 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8958 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5958 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4125 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4125 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2333 2.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 -5.2333 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 2 2 0 0 0 5 4 1 0 0 0 6 9 2 0 0 0 7 3 1 0 0 0 8 1 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 8 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 M END > 5722012 > 2.06 > -2.5 > 0 > 41.6 > 1 > 2 > FREE > MFCD00184166 > 28279-41-6 > 6-bromo-5-methyl-3H-imidazo[4,5-b]pyridine $$$$ 5845123 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 -2.3458 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6708 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1250 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3583 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6208 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9250 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0833 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8708 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5000 -0.0917 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2500 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3333 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 10 2 0 0 0 12 5 1 0 0 0 13 8 2 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 6 7 2 0 0 0 14 9 2 0 0 0 M END > 5845123 > 3.86 > -4.43 > 2 > 30.2 > 0 > 2 > FREE > MFCD01590312 > 359810-48-3 > 5-(2-bromo-4-methylphenyl)-2-furaldehyde $$$$ 5856042 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.5792 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0.5500 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 1.7000 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 2.3000 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9083 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 0.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.0958 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 1 2 0 0 0 9 7 2 0 0 0 10 13 2 0 0 0 11 6 2 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 5 4 1 0 0 0 10 9 1 0 0 0 M END > 5856042 > 1.82 > -2.52 > 2 > 42.0 > 1 > 2 > FREE > MFCD01593811 > 186253-84-9 > N-(5-bromo-2-pyridinyl)cyclopropanecarboxamide $$$$ 6019641 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 4.6542 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -5.2375 0.0000 N 0 0 0 0 0 0 0 0 0 -4.5833 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -10.7042 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 7.8292 -0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 7.7875 -10.6167 0.0000 C 0 0 3 0 0 0 0 0 0 -13.8375 5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -10.8167 10.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6375 5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -13.8750 16.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.6583 10.7042 0.0000 C 0 0 0 0 0 0 0 0 0 13.8750 -10.6167 0.0000 C 0 0 0 0 0 0 0 0 0 4.8000 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 4 2 0 0 0 8 11 2 0 0 0 9 3 2 0 0 0 10 8 1 0 0 0 11 9 1 0 0 0 12 6 1 0 0 0 13 6 1 0 0 0 8 7 1 0 0 0 M END > 6019641 > 2.31 > -2.94 > 2 > 42.0 > 1 > 2 > FREE > MFCD08691758 > 123788-44-3 > N-(5-bromo-2-pyridinyl)-2-methylpropanamide $$$$ 3001590 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 -0.0083 -0.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0.8000 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8083 -0.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0.6625 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 1.6250 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.7583 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4958 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 8 7 1 0 0 0 M END > 3001590 > 1.14 > -1.5 > 1 > 18.5 > 0 > 2 > FREE > MFCD09034161 > 33278-96-5 > 2-(bromomethyl)-2-methyl-1,3-dioxolane $$$$ 3001713 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 -0.2750 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 0.2333 0.0000 S 0 0 0 0 0 0 0 0 0 0.8167 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7083 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7583 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1083 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1250 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 1.6667 1.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.6750 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 4 2 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 3 6 2 0 0 0 M END > 3001713 > 2.57 > -2.9 > 1 > 37.3 > 1 > 2 > FREE > MFCD00079725 > 7311-63-9 > 5-bromothiophene-2-carboxylic acid $$$$ 3001777 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 1.5875 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 0.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0.9917 -0.8292 0.0000 S 0 0 0 0 0 0 0 0 0 0.0417 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 2.5875 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8083 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6958 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6750 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5958 -0.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 9 6 2 0 0 0 10 8 2 0 0 0 11 9 1 0 0 0 5 4 2 0 0 0 10 9 1 0 0 0 M END > 3001777 > 2.7 > -3.17 > 0 > 38.9 > 1 > 1 > FREE > MFCD00152229 > 15864-32-1 > 6-bromo-1,3-benzothiazol-2-amine $$$$ 3001788 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -0.8250 0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0125 0.3333 0.0000 N 0 0 3 0 0 0 0 0 0 0.4875 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5125 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 2.6750 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0125 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8875 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1083 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 7 3 0 0 0 7 10 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 4 1 0 0 0 12 5 1 0 0 0 4 3 2 0 0 0 M END > 3001788 > 1.47 > -2.38 > 2 > 41.6 > 0 > 2 > FREE > MFCD00475560 > 90006-21-6 > 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile $$$$ 3001838 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.4958 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8000 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1083 0.1625 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0.3750 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3000 -1.6542 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2417 0.1625 0.0000 O 0 0 0 0 0 0 0 0 0 2.1042 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 6 3 2 0 0 0 M END > 3001838 > 1.12 > -1.65 > 2 > 55.0 > 1 > 3 > FREE > MFCD00466326 > 81190-89-8 > methyl 4-bromo-1H-pyrazole-5-carboxylate $$$$ 3001950 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 0.1667 -0.0292 0.0000 S 0 0 3 0 0 0 0 0 0 -0.8250 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4208 0.7708 0.0000 S 0 0 0 0 0 0 0 0 0 1.1750 -0.0292 0.0000 N 0 0 3 0 0 0 0 0 0 -2.3708 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4125 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3625 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0.1667 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 3.1750 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 1.6667 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 1.0333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6667 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 6 1 0 0 0 8 1 2 0 0 0 9 1 2 0 0 0 10 14 1 0 0 0 11 4 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 12 1 0 0 0 15 11 1 0 0 0 10 15 1 0 0 0 7 5 2 0 0 0 M END > 3001950 > 1.87 > -2.06 > 1 > 49.4 > 1 > 4 > FREE > MFCD05664870 > 725688-07-3 > 1-[(5-bromo-2-thienyl)sulfonyl]piperazine $$$$ 3001964 Accelrys06182113592D 1 1.00000 0.00000 0 6 6 0 0 0 999 V2000 0.5917 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3708 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1750 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0.5667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3625 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 0.9458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 4 2 2 0 0 0 M END > 3001964 > 1.33 > -1.41 > 0 > 28.7 > 1 > 1 > FREE > MFCD00075602 > 2075-45-8 > 4-bromo-1H-pyrazole $$$$ 3002127 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 -0.0333 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6500 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8375 0.4583 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3458 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3375 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0.1542 -1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8292 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8375 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7083 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 3 1 0 0 0 11 10 1 0 0 0 5 2 2 0 0 0 M END > 3002127 > 1.17 > -1.8 > 2 > 55.1 > 1 > 3 > FREE > MFCD02090837 > 514800-97-6 > 4-bromo-1-ethyl-1H-pyrazole-5-carboxylic acid $$$$ 3002170 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 -0.4333 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3708 0.1458 0.0000 N 0 3 0 0 0 0 0 0 0 -0.1333 -1.1042 0.0000 N 0 0 0 0 0 0 0 0 0 1.2125 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 -1.1042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6708 1.1083 0.0000 O 0 5 0 0 0 0 0 0 0 -2.1583 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 2.1542 0.1333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 5 1 0 0 0 5 6 1 0 0 0 M CHG 2 3 1 7 -1 M END > 3002170 > 0.54 > -1.46 > 0 > 84.7 > 1 > 4 > FREE > MFCD00153930 > 24807-56-5 > 5-bromo-3-nitro-1H-1,2,4-triazole $$$$ 3002302 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 0.0417 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9458 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0.5417 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0.4417 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0417 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 1.5542 -0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0708 1.5833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0667 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 2 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 6 4 2 0 0 0 M END > 3002302 > 0.45 > -1.08 > 1 > 68.3 > 2 > 2 > FREE > MFCD01310787 > 89282-37-1 > 5-bromo-2-furohydrazide $$$$ 3002823 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 0.2167 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 0.3833 0.0000 N 0 0 3 0 0 0 0 0 0 -0.7083 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3125 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7083 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 1.0792 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 1.0792 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3125 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9833 -1.8875 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.8208 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8458 0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 1.0667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 10 1 0 0 0 9 4 1 0 0 0 10 6 2 0 0 0 11 3 1 0 0 0 12 9 2 0 0 0 13 9 1 0 0 0 14 7 1 0 0 0 15 10 1 0 0 0 5 4 2 0 0 0 7 8 2 0 0 0 M END > 3002823 > 2.11 > -2.97 > 1 > 67.5 > 1 > 4 > FREE > MFCD00455064 > 294194-46-0 > 3-bromo-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid $$$$ 3002869 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.4875 0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0.3250 0.3333 0.0000 N 0 0 3 0 0 0 0 0 0 1.1292 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1750 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4083 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5458 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 2.6750 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.5458 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0.3250 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 7 3 0 0 0 7 9 1 0 0 0 8 4 1 0 0 0 9 10 1 0 0 0 10 2 1 0 0 0 3 4 2 0 0 0 M END > 3002869 > 0.93 > -1.72 > 2 > 41.6 > 0 > 2 > FREE > MFCD08701108 > 1007518-24-2 > 3-(4-bromo-1H-pyrazol-1-yl)propanenitrile $$$$ 3003425 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -1.3333 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9958 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9958 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3333 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3333 0.3500 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3333 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9958 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3333 0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9958 2.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 3 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 8 2 0 0 0 11 3 1 0 0 0 12 8 1 0 0 0 7 10 1 0 0 0 M END > 3003425 > 1.9 > -3.55 > 1 > 75.4 > 3 > 2 > FREE > MFCD00017567 > 39635-10-4 > 5-bromo-2-hydroxybenzohydrazide $$$$ 3004167 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -0.8708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6000 1.4625 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8542 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 2.0792 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 2.6792 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 6 1 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 12 11 1 0 0 0 2 4 2 0 0 0 M END > 3004167 > 2.22 > -1.79 > 2 > 46.5 > 1 > 3 > FREE > MFCD01119128 > 60632-40-8 > 2-bromo-4-hydroxy-5-methoxybenzaldehyde $$$$ 3004202 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -0.8708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6000 1.4625 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8542 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 2.0792 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 2.6792 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 6 1 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 4 2 2 0 0 0 M END > 3004202 > 2.75 > -1.46 > 3 > 46.5 > 1 > 3 > FREE > MFCD01119132 > 340216-58-2 > 2-bromo-5-ethoxy-4-hydroxybenzaldehyde $$$$ 3004809 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 0.3000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4208 -0.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4500 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 2.0792 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 2.0542 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 9 2 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 1 1 0 0 0 11 3 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 6 4 2 0 0 0 M END > 3004809 > 2.63 > -3.34 > 4 > 35.5 > 0 > 3 > FREE > MFCD02256495 > 90109-65-2 > 3-bromo-4-ethoxy-5-methoxybenzaldehyde $$$$ 3004863 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 0.3000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4500 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4208 -0.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4500 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 2.0042 -0.6375 0.0000 C 0 0 3 0 0 0 0 0 0 2.6792 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 10 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 3 1 0 0 0 12 4 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 15 12 1 0 0 0 7 5 2 0 0 0 M END > 3004863 > 2.94 > -5.13 > 4 > 35.5 > 0 > 3 > FREE > MFCD02256544 > 400070-31-7 > 3-bromo-4-isopropoxy-5-methoxybenzaldehyde $$$$ 3004911 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 0.3000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4208 -0.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4500 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 2.0792 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 2.7167 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.2375 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 9 2 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 1 1 0 0 0 11 3 1 0 0 0 12 11 1 0 0 0 13 10 1 0 0 0 14 12 1 0 0 0 6 4 2 0 0 0 M END > 3004911 > 2.63 > -3.34 > 4 > 35.5 > 0 > 3 > FREE > MFCD02256580 > 81805-97-2 > 3-bromo-5-ethoxy-4-methoxybenzaldehyde $$$$ 3004917 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 0.3000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4208 -0.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4500 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 2.0792 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0.2375 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 9 2 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 1 1 0 0 0 11 3 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 13 1 0 0 0 15 12 1 0 0 0 4 6 2 0 0 0 M END > 3004917 > 3.16 > -3.7 > 5 > 35.5 > 0 > 3 > FREE > MFCD01169249 > 90109-64-1 > 3-bromo-4,5-diethoxybenzaldehyde $$$$ 3005044 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.3042 -0.1792 0.0000 N 0 0 0 0 0 0 0 0 0 1.9042 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3625 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 -1.7917 0.0000 S 0 0 0 0 0 0 0 0 0 0.3667 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4500 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 -0.9667 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3708 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1833 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 1.8000 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 6 2 0 0 0 10 11 2 0 0 0 11 9 1 0 0 0 12 8 2 0 0 0 13 10 1 0 0 0 4 5 1 0 0 0 10 12 1 0 0 0 M END > 3005044 > 3.2 > -3.79 > 1 > 38.9 > 1 > 1 > FREE > MFCD00051953 > 2103-94-8 > 4-(4-bromophenyl)-1,3-thiazol-2-amine $$$$ 3005189 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.4042 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0.4500 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9917 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 -1.7375 0.0000 S 0 0 0 0 0 0 0 0 0 0.4500 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3583 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0833 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9958 -0.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2583 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9750 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 9 7 2 0 0 0 10 9 1 0 0 0 11 6 2 0 0 0 12 11 1 0 0 0 13 12 2 0 0 0 5 4 1 0 0 0 9 13 1 0 0 0 M END > 3005189 > 3.2 > -3.79 > 1 > 38.9 > 1 > 1 > FREE > MFCD00170238 > 105512-81-0 > 4-(3-bromophenyl)-1,3-thiazol-2-amine $$$$ 3005328 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -0.1708 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 1.2583 0.0000 N 0 0 3 0 0 0 0 0 0 0.6917 -0.2417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1208 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0.6917 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6958 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 2.4250 1.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.4333 -1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 2 1 0 0 0 9 10 1 0 0 0 10 4 2 0 0 0 11 8 2 0 0 0 12 9 1 0 0 0 13 8 1 0 0 0 7 5 2 0 0 0 9 6 2 0 0 0 M END > 3005328 > 1.76 > -2.47 > 1 > 67.5 > 1 > 4 > FREE > MFCD12028406 > 912773-22-9 > 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylic acid $$$$ 3005385 Accelrys06182113592D 1 1.00000 0.00000 0 18 18 0 0 0 999 V2000 0.8792 0.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0.0167 -0.9125 0.0000 N 0 0 3 0 0 0 0 0 0 -0.8958 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0.0750 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 1.6917 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0875 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 1.3875 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5708 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 2.9875 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5708 -2.9792 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7792 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5625 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 -2.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 2 0 0 0 8 6 2 0 0 0 9 1 1 0 0 0 10 4 2 0 0 0 11 3 2 0 0 0 12 7 1 0 0 0 13 8 1 0 0 0 14 6 1 0 0 0 15 5 1 0 0 0 16 10 1 0 0 0 17 11 1 0 0 0 7 10 1 0 0 0 11 8 1 0 0 0 M END > 3005385 > 1.64 > -2.78 > 2 > 61.7 > 1 > 2 > HCl > MFCD08456820 > 1049752-43-3 > 1-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride $$$$ 3005903 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -1.4125 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4708 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9125 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0.0167 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8958 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4833 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5125 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -3.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3167 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2.2875 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 8 2 0 0 0 11 8 1 0 0 0 12 9 1 0 0 0 13 12 2 0 0 0 14 12 1 0 0 0 15 13 1 0 0 0 16 14 2 0 0 0 17 16 1 0 0 0 10 6 1 0 0 0 17 15 2 0 0 0 M END > 3005903 > 4.45 > -3.89 > 4 > 26.3 > 0 > 2 > FREE > MFCD00046154 > 121124-94-5 > 2-(benzyloxy)-5-bromobenzaldehyde $$$$ 3013794 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.3000 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0458 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3625 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5833 -2.6500 0.0000 O 0 0 0 0 0 0 0 0 0 1.3167 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9208 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.7375 -2.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.6000 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 2.4167 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 -0.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 9 1 0 0 0 5 3 1 0 0 0 6 4 2 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 1 1 0 0 0 11 4 1 0 0 0 12 7 1 0 0 0 13 8 1 0 0 0 12 8 2 0 0 0 M END > 3013794 > 2.88 > -5.49 > 3 > 46.5 > 1 > 3 > FREE > MFCD03422201 > 77228-67-2 > (4-bromo-2-chlorophenoxy)acetic acid $$$$ 3013825 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -0.0958 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 3.2292 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 3.4708 0.0000 O 0 0 0 0 0 0 0 0 0 3.8875 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2500 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 3.2292 3.4708 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.7500 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 3.9042 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 5.8875 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 1 1 0 0 0 9 3 2 0 0 0 10 5 2 0 0 0 11 9 1 0 0 0 12 11 2 0 0 0 12 10 1 0 0 0 M END > 3013825 > 2.12 > -2.25 > 3 > 46.5 > 1 > 3 > FREE > MFCD00234407 > 1879-56-7 > (2-bromophenoxy)acetic acid $$$$ 3013830 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 -1.2958 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3500 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0958 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 -1.5667 0.0000 C 0 0 3 0 0 0 0 0 0 -2.1708 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5500 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2667 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 -2.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.9958 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0.6500 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4667 2.7708 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.0958 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 3 2 0 0 0 9 12 2 0 0 0 10 4 1 0 0 0 11 2 1 0 0 0 12 8 1 0 0 0 13 9 1 0 0 0 14 6 1 0 0 0 5 9 1 0 0 0 M END > 3013830 > 3.41 > -2.58 > 3 > 46.5 > 1 > 3 > FREE > MFCD03422212 > 588681-97-4 > 2-(4-bromo-2-chlorophenoxy)propanoic acid $$$$ 3013843 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -2.3625 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4500 -2.8292 0.0000 C 0 0 3 0 0 0 0 0 0 0.3542 -2.8375 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4458 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 1.2667 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1625 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 3.0542 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 3.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0792 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 3.9875 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3500 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 11 2 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 5 2 0 0 0 11 10 1 0 0 0 12 9 2 0 0 0 13 2 1 0 0 0 12 7 1 0 0 0 M END > 3013843 > 2.88 > -2.64 > 3 > 46.5 > 1 > 3 > FREE > MFCD02295723 > 32019-08-2 > 2-(4-bromophenoxy)propanoic acid $$$$ 3013912 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 -2.4833 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6458 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3000 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4958 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0.8292 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -3.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.9458 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 2.4542 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 4.9375 -0.7167 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.9000 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0458 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 7 3 2 0 0 0 8 4 2 0 0 0 9 12 2 0 0 0 10 5 1 0 0 0 11 3 1 0 0 0 12 8 1 0 0 0 13 9 1 0 0 0 14 1 1 0 0 0 15 1 1 0 0 0 9 6 1 0 0 0 M END > 3013912 > 3.94 > -3.49 > 3 > 46.5 > 1 > 3 > FREE > MFCD03422265 > 588681-98-5 > 2-(4-bromo-2-chlorophenoxy)-2-methylpropanoic acid $$$$ 3013927 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 -2.1458 -1.2542 0.0000 C 0 0 3 0 0 0 0 0 0 -3.6625 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6458 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0.9167 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1833 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 3.9375 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 1.3833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4167 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0208 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 11 2 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 5 2 0 0 0 11 10 1 0 0 0 12 9 2 0 0 0 13 1 1 0 0 0 14 1 1 0 0 0 7 12 1 0 0 0 M END > 3013927 > 3.41 > -2.71 > 3 > 46.5 > 1 > 3 > FREE > MFCD01995843 > 7472-69-7 > 2-(4-bromophenoxy)-2-methylpropanoic acid $$$$ 3013954 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 0.3542 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.0167 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 1.4958 0.0000 S 0 0 0 0 0 0 0 0 0 0.0292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0.4375 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0.3500 3.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6833 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 4 2 0 0 0 8 5 1 0 0 0 9 4 1 0 0 0 6 5 2 0 0 0 M END > 3013954 > 2.57 > -3.68 > 1 > 37.3 > 1 > 2 > FREE > MFCD03422294 > 16694-18-1 > 4-bromothiophene-2-carboxylic acid $$$$ 3013956 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 0.3542 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 1.4958 0.0000 S 0 0 0 0 0 0 0 0 0 0.0167 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.4375 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0.3500 3.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6833 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 1.8167 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 10 1 0 0 0 5 4 2 0 0 0 M END > 3013956 > 3.6 > -4.21 > 2 > 37.3 > 1 > 2 > FREE > MFCD03422295 > 40477-61-0 > 4-bromo-5-ethylthiophene-2-carboxylic acid $$$$ 3013957 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.3542 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 1.4958 0.0000 S 0 0 0 0 0 0 0 0 0 0.0167 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.4375 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0.3500 3.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6833 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 1.8167 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0500 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 4 5 2 0 0 0 M END > 3013957 > 4.13 > -2.9 > 3 > 37.3 > 1 > 2 > FREE > MFCD03422296 > 869951-15-5 > 4-bromo-5-propylthiophene-2-carboxylic acid $$$$ 3013972 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -2.0833 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2208 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9625 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 1.5958 0.0000 C 0 0 3 0 0 0 0 0 0 -1.7833 2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3833 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6625 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1125 1.5708 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.2458 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0833 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9833 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 3 2 0 0 0 10 4 1 0 0 0 11 6 2 0 0 0 12 9 1 0 0 0 13 12 2 0 0 0 13 11 1 0 0 0 M END > 3013972 > 2.65 > -3.75 > 3 > 46.5 > 1 > 3 > FREE > MFCD02295722 > 7414-41-7 > 2-(2-bromophenoxy)propanoic acid $$$$ 3013973 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -2.0833 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2208 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8000 1.5958 0.0000 C 0 0 3 0 0 0 0 0 0 -0.9625 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7833 2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3833 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0833 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6625 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0.4875 0.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.9833 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 2 0 0 0 8 1 1 0 0 0 9 7 1 0 0 0 10 11 1 0 0 0 11 4 2 0 0 0 12 3 1 0 0 0 13 10 2 0 0 0 7 13 1 0 0 0 M END > 3013973 > 2.88 > -4.61 > 3 > 46.5 > 1 > 3 > FREE > MFCD01910032 > 41183-67-9 > 2-(3-bromophenoxy)propanoic acid $$$$ 3013974 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.1708 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4625 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4500 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3125 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6000 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7458 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.1500 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4500 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0.4542 2.3458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1042 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 3 2 0 0 0 8 1 1 0 0 0 9 7 1 0 0 0 10 11 1 0 0 0 11 6 2 0 0 0 12 10 2 0 0 0 12 7 1 0 0 0 M END > 3013974 > 2.35 > -2.86 > 3 > 46.5 > 1 > 3 > FREE > MFCD02081885 > 1798-99-8 > (3-bromophenoxy)acetic acid $$$$ 3014102 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -1.6333 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2125 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3458 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 1.0792 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 3.4333 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2708 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0.0167 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7125 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5958 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 3 1 0 0 0 7 11 1 0 0 0 8 6 1 0 0 0 9 7 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 12 8 2 0 0 0 13 8 1 0 0 0 14 1 2 0 0 0 15 2 2 0 0 0 16 14 1 0 0 0 17 16 2 0 0 0 15 17 1 0 0 0 10 7 2 0 0 0 M END > 3014102 > 4.41 > -5.03 > 4 > 26.3 > 0 > 2 > FREE > MFCD00595786 > 101046-14-4 > 2-[(4-bromobenzyl)oxy]benzaldehyde $$$$ 3014103 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -1.6333 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2125 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3458 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 1.0792 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 4.3667 1.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5292 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2708 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0.0167 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7125 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5958 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 3 1 0 0 0 7 9 2 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 11 15 2 0 0 0 12 1 2 0 0 0 13 2 2 0 0 0 14 11 1 0 0 0 15 9 1 0 0 0 16 12 1 0 0 0 17 16 2 0 0 0 17 13 1 0 0 0 14 8 2 0 0 0 M END > 3014103 > 4.41 > -3.93 > 4 > 26.3 > 0 > 2 > FREE > MFCD00553743 > 172685-68-6 > 2-[(3-bromobenzyl)oxy]benzaldehyde $$$$ 3014161 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 -1.0333 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3500 -0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0.2500 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4958 -3.4500 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0542 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 -1.0792 0.0000 C 0 0 3 0 0 0 0 0 0 2.8167 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 13 1 0 0 0 6 8 1 0 0 0 M END > 3014161 > 4.66 > -3.53 > 5 > 26.3 > 0 > 2 > FREE > MFCD03422447 > 669739-11-1 > 5-bromo-2-(3-methylbutoxy)benzaldehyde $$$$ 3014162 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 -1.0333 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4833 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3500 -0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0958 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 -3.4500 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5167 -1.1042 0.0000 C 0 0 3 0 0 0 0 0 0 2.3542 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 8 2 0 0 0 11 8 1 0 0 0 12 9 1 0 0 0 13 12 1 0 0 0 14 12 1 0 0 0 6 10 1 0 0 0 M END > 3014162 > 4.14 > -4.71 > 4 > 26.3 > 0 > 2 > FREE > MFCD03422448 > 222315-01-7 > 5-bromo-2-isobutoxybenzaldehyde $$$$ 3014179 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -2.3500 -0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 1.1292 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4833 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 4.1875 0.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.0958 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.7500 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 2 0 0 0 4 5 2 0 0 0 5 8 1 0 0 0 6 10 2 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 7 1 0 0 0 12 16 1 0 0 0 13 17 2 0 0 0 14 12 2 0 0 0 15 13 1 0 0 0 16 8 2 0 0 0 17 10 1 0 0 0 4 14 1 0 0 0 7 15 2 0 0 0 M END > 3014179 > 4.41 > -4.26 > 4 > 26.3 > 0 > 2 > FREE > MFCD03422458 > 137489-76-0 > 3-[(3-bromobenzyl)oxy]benzaldehyde $$$$ 3014180 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -2.3500 -0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 1.1292 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4833 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 -1.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7542 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7500 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 2 0 0 0 4 11 2 0 0 0 5 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 4 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 13 6 1 0 0 0 14 6 2 0 0 0 15 17 1 0 0 0 16 15 2 0 0 0 17 8 2 0 0 0 16 5 1 0 0 0 12 4 1 0 0 0 M END > 3014180 > 4.41 > -3.93 > 4 > 26.3 > 0 > 2 > FREE > MFCD02815463 > 168084-97-7 > 3-[(4-bromobenzyl)oxy]benzaldehyde $$$$ 3014213 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -2.9500 3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1125 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9708 3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7875 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3375 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -1.7375 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0458 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0333 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2875 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 2 0 0 0 4 12 2 0 0 0 5 3 1 0 0 0 6 9 2 0 0 0 7 6 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 7 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 5 1 0 0 0 14 5 2 0 0 0 15 17 2 0 0 0 16 15 1 0 0 0 17 9 1 0 0 0 11 4 1 0 0 0 7 16 2 0 0 0 M END > 3014213 > 4.41 > -5.03 > 4 > 26.3 > 0 > 2 > FREE > MFCD03422469 > 588676-02-2 > 4-[(3-bromobenzyl)oxy]benzaldehyde $$$$ 3014953 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -1.5833 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5833 0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0208 1.4708 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1458 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7125 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8333 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4625 1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -4.4083 0.1958 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.2708 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8333 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2708 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7125 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 9 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 11 5 2 0 0 0 12 5 1 0 0 0 10 6 2 0 0 0 M END > 3014953 > 1.01 > -1.88 > 2 > 55.1 > 2 > 1 > FREE > MFCD02612352 > 57676-50-3 > 2-(4-bromophenyl)acetohydrazide $$$$ 3015202 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 3.2667 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7958 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1500 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 3.9292 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 3.9500 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 1.9042 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8125 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8333 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0958 2.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.2667 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1708 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1708 0.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 8 1 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 4 2 0 0 0 10 13 2 0 0 0 11 2 1 0 0 0 12 7 1 0 0 0 13 9 1 0 0 0 14 10 1 0 0 0 10 3 1 0 0 0 M END > 3015202 > 1.74 > -1.08 > 3 > 64.4 > 2 > 2 > FREE > MFCD03423111 > 588680-03-9 > 2-(4-bromo-2-chlorophenoxy)acetohydrazide $$$$ 3015234 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 3.6875 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4708 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 4.5292 -0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3125 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6875 0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4500 -3.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.3125 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9708 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9708 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8125 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 10 3 2 0 0 0 11 6 2 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 11 13 1 0 0 0 M END > 3015234 > 0.98 > -3.9 > 3 > 64.4 > 2 > 2 > FREE > MFCD01162492 > 328085-17-2 > 2-(2-bromophenoxy)acetohydrazide $$$$ 3015239 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 1.6667 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8125 2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6625 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 2.1208 0.0000 C 0 0 3 0 0 0 0 0 0 -4.1625 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 3.3375 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8333 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3458 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1333 2.2125 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.2042 -0.7542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6833 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2208 -3.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7000 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 4 2 0 0 0 7 1 2 0 0 0 8 1 1 0 0 0 9 3 2 0 0 0 10 13 2 0 0 0 11 4 1 0 0 0 12 8 1 0 0 0 13 9 1 0 0 0 14 10 1 0 0 0 15 5 1 0 0 0 6 10 1 0 0 0 M END > 3015239 > 2.05 > -0.96 > 3 > 64.4 > 2 > 2 > FREE > MFCD03423121 > 588679-51-0 > 2-(4-bromo-2-chlorophenoxy)propanohydrazide $$$$ 3015252 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 1.6375 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1458 0.0000 C 0 0 3 0 0 0 0 0 0 -0.8333 2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0.8000 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 3.2875 0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6625 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 -0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 -4.1000 -3.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.3208 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1583 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 12 2 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 10 6 1 0 0 0 11 6 2 0 0 0 12 11 1 0 0 0 13 10 2 0 0 0 14 2 1 0 0 0 13 7 1 0 0 0 M END > 3015252 > 1.52 > -1.97 > 3 > 64.4 > 2 > 2 > FREE > MFCD00553740 > 325778-59-4 > 2-(4-bromophenoxy)propanohydrazide $$$$ 3015345 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.6875 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8833 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 1.4542 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 3.0667 2.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0.7042 -3.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 3.9167 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5958 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9208 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 6 1 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 4 5 2 0 0 0 M END > 3015345 > 2.04 > -1.38 > 2 > 55.1 > 2 > 1 > FREE > MFCD03423200 > 832737-57-2 > 4-bromo-5-ethylthiophene-2-carbohydrazide $$$$ 3015653 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -0.4333 -2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2958 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9625 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7958 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4958 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9625 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7833 -2.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.3208 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7625 3.5708 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7875 -0.9167 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 4 2 0 0 0 7 2 2 0 0 0 8 10 2 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 8 1 0 0 0 12 13 1 0 0 0 13 4 1 0 0 0 5 8 1 0 0 0 M END > 3015653 > 2.85 > -2.79 > 2 > 29.1 > 1 > 1 > FREE > MFCD00157385 > 195372-57-7 > N-(4-bromo-2-chlorophenyl)-2-chloroacetamide $$$$ 3015866 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 0.8542 0.7833 0.0000 N 0 0 3 0 0 0 0 0 0 0.2292 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 2.6708 0.0000 N 0 0 0 0 0 0 0 0 0 1.9875 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8333 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 0.4625 0.0000 S 0 0 0 0 0 0 0 0 0 -1.4125 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4333 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4875 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1500 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5500 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5500 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2833 1.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 2 0 0 0 10 1 1 0 0 0 11 12 2 0 0 0 12 9 1 0 0 0 13 8 2 0 0 0 14 11 1 0 0 0 5 3 1 0 0 0 11 13 1 0 0 0 M END > 3015866 > 2.71 > -1.52 > 1 > 30.7 > 0 > 2 > FREE > MFCD02740997 > 494194-50-2 > 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol $$$$ 3017972 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 2.2875 0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 1.3375 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 2.7208 0.0000 N 0 0 0 0 0 0 0 0 0 3.9000 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 2.1458 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3125 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -0.4500 0.0000 S 0 0 0 0 0 0 0 0 0 1.6667 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6125 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7958 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7458 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 1.3708 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6875 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 6 1 0 0 0 10 6 2 0 0 0 11 13 2 0 0 0 12 9 2 0 0 0 13 10 1 0 0 0 14 11 1 0 0 0 15 8 1 0 0 0 3 5 1 0 0 0 11 12 1 0 0 0 M END > 3017972 > 3.24 > -3.79 > 2 > 30.7 > 0 > 2 > FREE > MFCD02046304 > 337487-15-7 > 5-(4-bromophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol $$$$ 3020003 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 -1.4125 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8333 0.7250 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8333 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4125 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1250 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1250 -0.5042 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6250 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6250 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 0.3125 0.0000 N 0 0 3 0 0 0 0 0 0 -3.5500 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1250 1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5500 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1250 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -0.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0917 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 1 2 0 0 0 8 4 2 0 0 0 9 7 1 0 0 0 10 3 2 0 0 0 11 5 2 0 0 0 12 2 1 0 0 0 13 6 1 0 0 0 14 9 1 0 0 0 15 16 1 0 0 0 16 14 1 0 0 0 8 9 1 0 0 0 6 3 1 0 0 0 M END > 3020003 > 1.27 > -2.38 > 2 > 48.9 > 0 > 2 > FREE > MFCD04011652 > 841208-76-2 > 6-(2-bromoethyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione $$$$ 3020024 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 6.0167 -3.5500 0.0000 N 0 0 3 0 0 0 0 0 0 6.6875 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 5.6042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.4292 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 6.0167 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 -1.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 4.5667 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 6.9167 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 -5.6125 0.0000 C 0 0 3 0 0 0 0 0 0 4.5917 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 6.0167 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 11 1 0 0 0 5 3 1 0 0 0 M END > 3020024 > 3.86 > -4.29 > 3 > 17.8 > 0 > 1 > FREE > MFCD12027153 > 1171717-09-1 > 4-bromo-3,5-dimethyl-1-(3-methylbutyl)-1H-pyrazole $$$$ 3020025 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 6.6875 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 6.0167 -3.5500 0.0000 N 0 0 3 0 0 0 0 0 0 5.6042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.4292 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 -1.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 5.3042 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 6.0167 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 6.9167 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 8 1 0 0 0 8 2 1 0 0 0 9 7 2 0 0 0 10 4 1 0 0 0 11 5 1 0 0 0 3 4 2 0 0 0 M END > 3020025 > 2.65 > -3.03 > 2 > 17.8 > 0 > 1 > FREE > MFCD12027154 > 13369-76-1 > 1-allyl-4-bromo-3,5-dimethyl-1H-pyrazole $$$$ 3020096 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 5.1167 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 -3.7375 0.0000 N 0 0 0 0 0 0 0 0 0 5.1167 -2.4917 0.0000 N 0 0 0 0 0 0 0 0 0 3.6875 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6875 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8375 -3.7417 0.0000 N 0 0 0 0 0 0 0 0 0 2.9667 -2.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 4 5 2 0 0 0 M END > 3020096 > 0.58 > -0.97 > 0 > 51.8 > 1 > 2 > FREE > MFCD00012341 > 7752-82-1 > 5-bromopyrimidin-2-amine $$$$ 3020244 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 4.1000 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 4.7667 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 0.4750 0.0000 N 0 3 0 0 0 0 0 0 0 4.5125 -1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 3.6875 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 0.8875 0.0000 O 0 5 0 0 0 0 0 0 0 3.3792 0.8875 0.0000 O 0 0 0 0 0 0 0 0 0 5.5542 -0.5792 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2000 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 3 1 0 0 0 10 6 1 0 0 0 6 5 1 0 0 0 M CHG 2 4 1 7 -1 M END > 3020244 > 0.9 > -1.87 > 0 > 71.8 > 1 > 3 > FREE > MFCD00156130 > 18874-52-7 > 5-bromo-2-methyl-4-nitro-1H-imidazole $$$$ 3020259 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 6.7917 -1.0792 0.0000 S 0 0 3 0 0 0 0 0 0 6.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 -1.3125 0.0000 S 0 0 0 0 0 0 0 0 0 4.6667 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7375 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 7.0417 -0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 7.5875 -1.3292 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8792 -1.0792 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 5 1 0 0 0 7 1 2 0 0 0 8 1 2 0 0 0 9 1 1 0 0 0 10 4 1 0 0 0 6 4 2 0 0 0 M END > 3020259 > 0.72 > -1.72 > 1 > 34.1 > 0 > 2 > FREE > MFCD00084909 > 55854-46-1 > 5-bromothiophene-2-sulfonyl chloride $$$$ 3020265 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 6.4542 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 6.4625 -2.5875 0.0000 N 0 0 0 0 0 0 0 0 0 6.4542 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 5.7417 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 6.4542 -4.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0250 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 5.0250 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.3125 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 4.3125 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 4 2 0 0 0 8 5 2 0 0 0 9 7 1 0 0 0 10 9 2 0 0 0 10 8 1 0 0 0 M END > 3020265 > 0.78 > -1.31 > 1 > 29.4 > 0 > 2 > FREE > MFCD00001995 > 1592-00-3 > 1-bromo-2-isocyanatobenzene $$$$ 3020272 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 4.6750 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 -2.7750 0.0000 N 0 0 0 0 0 0 0 0 0 3.9542 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 6.1250 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 5.4000 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 6.1250 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 6.8417 -5.2542 0.0000 Br 0 0 0 0 0 0 0 0 0 4.6917 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 4.6917 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 5.4125 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 2 0 0 0 4 5 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 9 5 2 0 0 0 10 8 2 0 0 0 10 6 1 0 0 0 M END > 3020272 > 0.78 > -1.31 > 1 > 29.4 > 0 > 2 > FREE > MFCD00002014 > 23138-55-8 > 1-bromo-3-isocyanatobenzene $$$$ 3020276 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 4.9667 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 5.6917 -2.3625 0.0000 N 0 0 0 0 0 0 0 0 0 4.2542 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 5.6917 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 5.7125 -5.6750 0.0000 Br 0 0 0 0 0 0 0 0 0 6.4167 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9875 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 6.4167 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 10 2 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 5 9 1 0 0 0 M END > 3020276 > 0.78 > -1.31 > 1 > 29.4 > 0 > 2 > FREE > MFCD00002022 > 2493-02-9 > 1-bromo-4-isocyanatobenzene $$$$ 3020293 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 5.2625 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.5500 -0.8875 0.0000 N 0 0 0 0 0 0 0 0 0 3.8375 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5500 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 5.9792 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 3.8375 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5500 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 5.2667 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5500 -4.1917 0.0000 Br 0 0 0 0 0 0 0 0 0 5.2667 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 6 2 0 0 0 4 8 2 0 0 0 5 1 2 0 0 0 6 7 1 0 0 0 7 2 1 0 0 0 8 10 1 0 0 0 9 4 1 0 0 0 10 7 2 0 0 0 11 3 1 0 0 0 4 3 1 0 0 0 M END > 3020293 > 1.28 > -1.84 > 1 > 29.4 > 0 > 2 > FREE > MFCD01863700 > 1591-97-5 > 1-bromo-4-isocyanato-2-methylbenzene $$$$ 3020363 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 6.5375 -3.7917 0.0000 N 0 0 0 0 0 0 0 0 0 5.8250 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5375 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 -2.9667 0.0000 N 0 0 0 0 0 0 0 0 0 5.8250 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 -3.7917 0.0000 N 0 0 0 0 0 0 0 0 0 7.2542 -2.5542 0.0000 O 0 0 0 0 0 0 0 0 0 5.8250 -5.0292 0.0000 O 0 0 0 0 0 0 0 0 0 5.8250 -1.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 3 2 0 0 0 8 5 2 0 0 0 9 2 1 0 0 0 2 4 2 0 0 0 M END > 3020363 > 0.02 > -1.93 > 0 > 78.6 > 2 > 3 > FREE > MFCD00154757 > 4956-05-2 > 6-bromo-1,2,4-triazine-3,5(2H,4H)-dione $$$$ 3020398 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.9667 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 5.2417 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 4.7500 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 -2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 5.0000 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 3.2417 -1.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2500 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 2 2 0 0 0 8 4 2 0 0 0 9 6 1 0 0 0 10 5 2 0 0 0 11 12 2 0 0 0 12 6 1 0 0 0 2 3 1 0 0 0 11 10 1 0 0 0 M END > 3020398 > 1.69 > -2.29 > 0 > 46.2 > 1 > 2 > FREE > MFCD03618555 > 20780-72-7 > 4-bromo-1H-indole-2,3-dione $$$$ 3020433 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 5.0792 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3667 -3.7792 0.0000 N 0 0 3 0 0 0 0 0 0 5.0792 -2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 5.7917 -3.7792 0.0000 C 0 0 3 0 0 0 0 0 0 5.7917 -4.6125 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6042 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2750 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4625 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 3.0500 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 7.2292 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 10 6 1 0 0 0 11 8 1 0 0 0 10 9 1 0 0 0 M END > 3020433 > 1.23 > -1.86 > 2 > 20.3 > 0 > 1 > FREE > MFCD03030369 > 1119450-19-9 > 1-(2-bromobutanoyl)pyrrolidine $$$$ 3020435 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 0.2417 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -1.2167 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1958 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1458 -1.9792 0.0000 C 0 0 3 0 0 0 0 0 0 -0.9708 -2.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4542 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.2917 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2667 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0958 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 7 1 0 0 0 11 8 1 0 0 0 12 9 1 0 0 0 13 10 1 0 0 0 12 13 1 0 0 0 M END > 3020435 > 2.35 > -3.02 > 2 > 20.3 > 0 > 1 > FREE > MFCD03030383 > 1172770-52-3 > 1-(2-bromobutanoyl)azepane $$$$ 3020440 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.3125 0.5958 0.0000 N 0 0 3 0 0 0 0 0 0 -0.5958 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3083 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0.1167 0.5958 0.0000 C 0 0 3 0 0 0 0 0 0 -2.0250 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -0.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.0250 -0.6417 0.0000 C 0 0 3 0 0 0 0 0 0 -2.7375 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7458 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0250 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 12 8 1 0 0 0 13 10 1 0 0 0 11 8 1 0 0 0 M END > 3020440 > 2.31 > -2.98 > 2 > 20.3 > 0 > 1 > FREE > MFCD12027316 > 1119451-43-2 > 1-(2-bromobutanoyl)-3-methylpiperidine $$$$ 3020454 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 3.2500 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 3.2542 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 2.5292 0.1125 0.0000 C 0 0 3 0 0 0 0 0 0 2.5292 -0.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 4.6792 0.5333 0.0000 C 0 0 3 0 0 0 0 0 0 1.8167 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 4.6792 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 7 1 0 0 0 M END > 3020454 > 1.57 > -2.06 > 3 > 29.1 > 1 > 1 > FREE > MFCD12027349 > 41643-82-7 > 2-bromo-N-isopropylbutanamide $$$$ 4001944 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.4667 2.8750 0.0000 N 0 0 0 0 0 0 0 0 0 1.1875 2.1833 0.0000 N 0 0 3 0 0 0 0 0 0 0.0000 4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6625 0.6958 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4625 5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 9 5 1 0 0 0 3 4 2 0 0 0 M END > 4001944 > 1.26 > -1.86 > 2 > 17.8 > 0 > 1 > FREE > MFCD02855992 > 724704-85-2 > 1-(2-bromoethyl)-3-methyl-1H-pyrazole $$$$ 4002112 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.5375 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 0.1958 0.0000 S 0 0 0 0 0 0 0 0 0 -0.0458 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9458 0.4208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1542 1.2333 0.0000 C 0 0 3 0 0 0 0 0 0 4.0792 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 4 2 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 9 1 0 0 0 3 6 2 0 0 0 M END > 4002112 > 3.32 > -2.66 > 2 > 17.1 > 0 > 1 > FREE > MFCD05863653 > 32412-45-6 > 1-(5-bromo-2-thienyl)-2-methylpropan-1-one $$$$ 4002139 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 -2.1208 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0333 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0333 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1833 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8458 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4708 -0.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 4 2 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 5 6 1 0 0 0 8 9 1 0 0 0 M END > 4002139 > 2.34 > 0.82 > 0 > 26.0 > 0 > 2 > FREE > MFCD03095026 > 132244-31-6 > 5-bromo-1,3-benzoxazole $$$$ 4002140 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 -2.1208 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0333 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1833 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0333 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4708 -0.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6625 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2125 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 8 1 0 0 0 11 3 1 0 0 0 12 11 1 0 0 0 4 5 1 0 0 0 7 9 2 0 0 0 M END > 4002140 > 3.14 > 0.43 > 1 > 26.0 > 0 > 2 > FREE > MFCD09055180 > 938458-80-1 > 5-bromo-2-ethyl-1,3-benzoxazole $$$$ 4002141 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 -2.1208 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1833 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0333 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0333 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6625 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4708 -0.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1708 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 6 2 0 0 0 10 9 1 0 0 0 11 9 1 0 0 0 12 7 2 0 0 0 13 7 1 0 0 0 14 13 2 0 0 0 15 12 1 0 0 0 16 14 1 0 0 0 5 3 1 0 0 0 10 8 2 0 0 0 16 15 2 0 0 0 M END > 4002141 > 4.44 > -2.64 > 1 > 26.0 > 0 > 2 > FREE > MFCD09055181 > 69918-19-0 > 5-bromo-2-phenyl-1,3-benzoxazole $$$$ 4002142 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 -1.5958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1208 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1833 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0333 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0333 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6625 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 -3.8458 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4708 -0.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1708 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 11 2 0 0 0 9 5 1 0 0 0 10 7 2 0 0 0 11 6 1 0 0 0 12 9 2 0 0 0 13 10 1 0 0 0 14 6 2 0 0 0 15 16 2 0 0 0 16 14 1 0 0 0 5 4 2 0 0 0 8 15 1 0 0 0 12 10 1 0 0 0 M END > 4002142 > 3.02 > -3.53 > 1 > 38.9 > 0 > 3 > FREE > MFCD09055182 > 938458-81-2 > 5-bromo-2-pyridin-3-yl-1,3-benzoxazole $$$$ 4002143 Accelrys06182113592D 1 1.00000 0.00000 0 15 17 0 0 0 999 V2000 -1.5958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1208 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1833 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0333 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6625 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0333 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 1.4208 0.0000 S 0 0 0 0 0 0 0 0 0 -3.8458 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1500 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6583 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4708 -0.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 12 6 1 0 0 0 13 8 2 0 0 0 14 12 2 0 0 0 15 13 1 0 0 0 6 4 2 0 0 0 10 11 2 0 0 0 14 13 1 0 0 0 M END > 4002143 > 4.33 > -4.99 > 1 > 26.0 > 0 > 2 > FREE > MFCD08691416 > 915923-09-0 > 5-bromo-2-(2-thienyl)-1,3-benzoxazole $$$$ 4002728 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 4.0750 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 4.7917 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 4.7875 -0.8042 0.0000 N 0 0 0 0 0 0 0 0 0 5.5125 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 4.7917 1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 3.3542 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 6 1 0 0 0 5 4 2 0 0 0 6 1 1 0 0 0 7 1 2 0 0 0 8 2 2 0 0 0 9 6 2 0 0 0 10 7 1 0 0 0 11 10 2 0 0 0 12 10 1 0 0 0 11 9 1 0 0 0 3 5 1 0 0 0 M END > 4002728 > 1.23 > -1.81 > 0 > 45.8 > 1 > 2 > FREE > MFCD01219541 > 32084-59-6 > 6-bromoquinazolin-4(3H)-one $$$$ 4002740 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.7292 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 3.7292 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 3.0167 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 3.0167 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 -0.8375 0.0000 Br 0 0 0 0 0 0 0 0 0 5.1667 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 4.4500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 6 2 0 0 0 8 1 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 3 1 0 0 0 10 11 1 0 0 0 7 5 1 0 0 0 M END > 4002740 > 2.46 > 0.78 > 0 > 12.0 > 1 > 1 > FREE > MFCD06739047 > 17680-55-6 > 7-bromo-1,2,3,4-tetrahydroisoquinoline $$$$ 4002825 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 -1.1208 0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0.2125 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4083 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9458 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1250 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2.3625 -1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3208 1.6958 0.0000 Br 0 0 0 0 0 0 0 0 0 0.2917 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 -2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 10 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 6 1 0 0 0 5 2 2 0 0 0 M END > 4002825 > 0.67 > -1.52 > 3 > 63.3 > 1 > 4 > FREE > MFCD09743466 > 6567-34-6 > 3-(3-bromo-5-isoxazolyl)propanoic acid $$$$ 4002958 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.7292 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 -1.8917 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 -0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 2.4417 -1.8917 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3042 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3042 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 6 7 2 0 0 0 M END > 4002958 > 1.09 > -1.39 > 0 > 25.8 > 0 > 2 > FREE > MFCD08705769 > 120984-76-1 > 2-bromo-3-methylpyrazine $$$$ 4003017 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.8917 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 2.6125 0.0083 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6042 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 4.0375 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 1.1792 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 1 2 0 0 0 8 2 2 0 0 0 9 6 1 0 0 0 10 7 1 0 0 0 11 10 2 0 0 0 11 8 1 0 0 0 M END > 4003017 > 2.2 > -2.66 > 3 > 18.5 > 0 > 2 > FREE > MFCD21101767 > 68314-54-5 > 1-bromo-2-(methoxymethoxy)benzene $$$$ 4003055 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 5.6750 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 5.4250 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 6.0917 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 6.7625 -2.3000 0.0000 C 0 0 3 0 0 0 0 0 0 4.6292 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 8.1625 -2.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 7.5542 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 4.4667 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.0250 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 3.2375 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 8 1 0 0 0 8 5 1 0 0 0 9 6 2 0 0 0 10 6 1 0 0 0 11 10 2 0 0 0 12 9 1 0 0 0 13 11 1 0 0 0 4 5 1 0 0 0 13 12 2 0 0 0 M END > 4003055 > 3.02 > 0.7 > 2 > 21.6 > 0 > 2 > FREE > MFCD09055205 > 68843-61-8 > 5-(bromomethyl)-3-phenyl-4,5-dihydroisoxazole $$$$ 4003257 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 3.7625 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7625 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -4.1417 0.0000 N 0 0 0 0 0 0 0 0 0 4.5417 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 4.5500 -4.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9667 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 1 2 0 0 0 8 9 2 0 0 0 9 7 1 0 0 0 3 8 1 0 0 0 M END > 4003257 > 1.48 > -1.82 > 1 > 30.0 > 0 > 2 > FREE > MFCD04966945 > 128071-75-0 > 2-bromonicotinaldehyde $$$$ 4003258 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 5.1042 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 3.5292 -3.8542 0.0000 N 0 0 0 0 0 0 0 0 0 5.8875 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 6.6750 -2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 5.8917 -4.3125 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3125 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 4.3125 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 3.5292 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 9 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 1 2 0 0 0 9 8 1 0 0 0 7 3 1 0 0 0 M END > 4003258 > 1.48 > 0.8 > 1 > 30.0 > 0 > 2 > FREE > MFCD05864506 > 70201-43-3 > 3-bromoisonicotinaldehyde $$$$ 4003334 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 4.1167 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 3.3292 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 3.3292 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 1.1917 -0.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 5.4292 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 8 2 0 0 0 10 8 1 0 0 0 11 3 1 0 0 0 4 5 1 0 0 0 9 7 1 0 0 0 M END > 4003334 > 2.61 > -1.38 > 0 > 26.0 > 0 > 2 > FREE > MFCD08702771 > 5676-56-2 > 5-bromo-2-methyl-1,3-benzoxazole $$$$ 4004197 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 1.5667 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 2.0542 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.7750 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0.0542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6583 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6583 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3750 0.8708 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 2 2 0 0 0 8 3 2 0 0 0 9 10 2 0 0 0 10 8 1 0 0 0 11 9 1 0 0 0 5 4 1 0 0 0 9 6 1 0 0 0 M END > 4004197 > 1.83 > -2.31 > 0 > 29.1 > 1 > 1 > FREE > MFCD00456998 > 20870-78-4 > 5-bromo-1,3-dihydro-2H-indol-2-one $$$$ 4004367 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 0.1250 -0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0.5375 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2875 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8750 1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 4 2 1 0 0 0 M END > 4004367 > 1.54 > -1.79 > 1 > 32.9 > 1 > 1 > FREE > MFCD02179586 > 931-33-9 > 4-bromo-1H-pyrrole-2-carbaldehyde $$$$ 4005998 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.7708 -1.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0.3125 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1000 -2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0.5667 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5125 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 0.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3500 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 10 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 2 4 2 0 0 0 M END > 4005998 > 1.33 > -0.67 > 2 > 28.7 > 1 > 1 > FREE > MFCD00480987 > 83467-28-1 > 4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole $$$$ 4006048 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 0.7375 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0.7375 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0.0250 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6958 -1.3292 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0.0250 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 1 2 0 0 0 8 1 1 0 0 0 2 3 2 0 0 0 M END > 4006048 > 1.3 > -0.24 > 0 > 38.9 > 1 > 1 > FREE > MFCD01646060 > 13535-01-8 > 5-bromopyridin-3-amine $$$$ 4006069 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -1.5833 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 -0.2542 0.0000 N 0 0 3 0 0 0 0 0 0 -0.7708 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6333 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1833 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4708 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 -1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2208 -2.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2833 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4708 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2833 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0958 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0958 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 6 2 0 0 0 12 11 1 0 0 0 13 10 2 0 0 0 14 12 2 0 0 0 3 5 2 0 0 0 13 14 1 0 0 0 M END > 4006069 > 2.69 > -2.17 > 1 > 43.8 > 1 > 1 > FREE > MFCD04039926 > 69464-98-8 > 4-bromo-3-methyl-1-phenyl-1H-pyrazol-5-amine $$$$ 4006878 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 0.7500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 1.4167 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4500 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1000 -1.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5125 0.5458 0.0000 H 0 0 0 0 0 0 0 0 0 -0.6000 -0.5042 0.0000 H 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 8 2 0 0 0 7 6 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 5 2 0 0 0 12 4 1 0 0 0 13 4 1 0 0 0 9 6 1 0 0 0 M END > 4006878 > 1.32 > -1.89 > 2 > 43.1 > 1 > 1 > FREE > MFCD00126843 > 74860-13-2 > 2-(4-bromophenyl)acetamide $$$$ 4009499 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.8667 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7125 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3125 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -1.1792 0.0000 C 0 0 3 0 0 0 0 0 0 1.1042 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6708 -1.5542 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5500 -1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 1.2292 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 7 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 8 1 0 0 0 6 3 2 0 0 0 M END > 4009499 > -1.62 > -1.73 > 3 > 76.5 > 2 > 4 > FREE > MFCD02653298 > 682803-05-0 > 3-amino-3-(5-bromo-2-furyl)propanoic acid $$$$ 4009612 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 0.9500 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 1.4292 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0.1667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 -0.5458 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2625 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -0.3250 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6750 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 4 2 0 0 0 7 2 1 0 0 0 8 5 2 0 0 0 9 6 1 0 0 0 10 9 2 0 0 0 11 9 1 0 0 0 12 7 1 0 0 0 13 7 1 0 0 0 5 3 1 0 0 0 10 8 1 0 0 0 M END > 4009612 > 3.54 > -1.86 > 1 > 26.0 > 0 > 2 > FREE > MFCD08691457 > 915921-35-6 > 5-bromo-2-isopropyl-1,3-benzoxazole $$$$ 4010236 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 4.8167 -3.7542 0.0000 N 0 0 0 0 0 0 0 0 0 4.9042 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 4.0125 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 3.6000 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3375 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 7.0417 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 6.3292 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -1.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6000 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 6 1 0 0 0 9 10 1 0 0 0 10 8 2 0 0 0 11 7 1 0 0 0 12 9 1 0 0 0 13 4 1 0 0 0 14 5 1 0 0 0 15 13 2 0 0 0 16 15 1 0 0 0 5 3 1 0 0 0 14 16 2 0 0 0 11 9 2 0 0 0 M END > 4010236 > 4.39 > -2.47 > 1 > 26.0 > 0 > 2 > FREE > MFCD00168898 > 3164-13-4 > 2-(4-bromophenyl)-1,3-benzoxazole $$$$ 4010237 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 5.1125 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.6292 -3.8542 0.0000 N 0 0 0 0 0 0 0 0 0 4.6292 -2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 3.8417 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8417 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 7.1792 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 7.6000 -1.7375 0.0000 Br 0 0 0 0 0 0 0 0 0 6.3542 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 7.1792 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 7.5875 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 6 2 0 0 0 11 4 1 0 0 0 12 10 1 0 0 0 13 5 1 0 0 0 14 12 2 0 0 0 15 11 2 0 0 0 16 13 2 0 0 0 5 4 2 0 0 0 8 14 1 0 0 0 16 15 1 0 0 0 M END > 4010237 > 4.39 > -0.76 > 1 > 26.0 > 0 > 2 > FREE > MFCD01565105 > 99586-31-9 > 2-(3-bromophenyl)-1,3-benzoxazole $$$$ 4010238 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 5.2292 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 4.7417 -3.8875 0.0000 N 0 0 0 0 0 0 0 0 0 4.7417 -2.5542 0.0000 O 0 0 0 0 0 0 0 0 0 6.0542 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.9625 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.9625 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4667 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 6.0542 -1.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 6.4667 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2917 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 7.2917 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 7.7125 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 4 2 0 0 0 10 5 1 0 0 0 11 6 1 0 0 0 12 7 2 0 0 0 13 9 1 0 0 0 14 11 2 0 0 0 15 10 2 0 0 0 16 13 2 0 0 0 6 5 2 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 M END > 4010238 > 4.09 > -4.95 > 1 > 26.0 > 0 > 2 > FREE > MFCD00168891 > 73552-42-8 > 2-(2-bromophenyl)-1,3-benzoxazole $$$$ 4010242 Accelrys06182113592D 1 1.00000 0.00000 0 17 19 0 0 0 999 V2000 5.2292 -2.9167 0.0000 N 0 0 0 0 0 0 0 0 0 5.7125 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 4.4417 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 6.5375 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 3.0167 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0167 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -3.0792 0.0000 Br 0 0 0 0 0 0 0 0 0 6.9500 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 6.5375 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 7.7792 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 8.1917 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 6.9500 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 7.7792 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 6 2 0 0 0 10 9 1 0 0 0 11 9 1 0 0 0 12 7 1 0 0 0 13 12 1 0 0 0 14 12 2 0 0 0 15 14 1 0 0 0 16 13 2 0 0 0 17 15 2 0 0 0 5 4 1 0 0 0 8 10 2 0 0 0 16 17 1 0 0 0 M END > 4010242 > 4.18 > -2.21 > 2 > 26.0 > 0 > 2 > FREE > MFCD08691467 > 915921-41-4 > 2-benzyl-5-bromo-1,3-benzoxazole $$$$ 4010244 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 5.6667 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 5.6167 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 6.3875 -2.8542 0.0000 O 0 0 0 0 0 0 0 0 0 6.4625 -1.5250 0.0000 N 0 0 0 0 0 0 0 0 0 6.9125 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 -4.2125 0.0000 Br 0 0 0 0 0 0 0 0 0 7.7375 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 6 1 0 0 0 9 10 1 0 0 0 10 8 2 0 0 0 11 7 1 0 0 0 12 9 1 0 0 0 13 5 1 0 0 0 3 5 1 0 0 0 11 9 2 0 0 0 M END > 4010244 > 1.7 > -4.87 > 1 > 38.9 > 0 > 3 > FREE > MFCD00491620 > 41421-03-8 > 2-(4-bromophenyl)-5-methyl-1,3,4-oxadiazole $$$$ 4010245 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 5.5667 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 5.5167 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 6.3667 -1.5417 0.0000 N 0 0 0 0 0 0 0 0 0 6.8167 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 -2.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 4.8042 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 7.6417 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.0917 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 6 1 0 0 0 11 5 1 0 0 0 12 10 2 0 0 0 13 12 1 0 0 0 3 5 1 0 0 0 8 13 2 0 0 0 M END > 4010245 > 1.7 > -1.9 > 1 > 38.9 > 0 > 3 > FREE > MFCD08691468 > 41491-53-6 > 2-(3-bromophenyl)-5-methyl-1,3,4-oxadiazole $$$$ 4010247 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 5.3750 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 5.8500 -2.5792 0.0000 N 0 0 0 0 0 0 0 0 0 5.8667 -3.9042 0.0000 O 0 0 0 0 0 0 0 0 0 6.6375 -2.8292 0.0000 N 0 0 0 0 0 0 0 0 0 4.5417 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 6.6417 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1292 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -1.8167 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1292 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 7.3292 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 2 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 7 1 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 6 4 2 0 0 0 11 13 2 0 0 0 M END > 4010247 > 1.4 > -2.4 > 1 > 38.9 > 0 > 3 > FREE > MFCD00842555 > 352330-84-8 > 2-(2-bromophenyl)-5-methyl-1,3,4-oxadiazole $$$$ 4010248 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 5.6792 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 -2.3625 0.0000 N 0 0 0 0 0 0 0 0 0 6.3500 -3.6292 0.0000 S 0 0 0 0 0 0 0 0 0 6.7625 -2.3625 0.0000 N 0 0 0 0 0 0 0 0 0 7.0167 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8792 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9125 -2.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 4.6667 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 7.8042 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8750 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.2917 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 6 1 0 0 0 11 5 1 0 0 0 12 10 2 0 0 0 13 12 1 0 0 0 5 4 2 0 0 0 8 13 2 0 0 0 M END > 4010248 > 2.71 > -2.4 > 1 > 25.8 > 0 > 2 > FREE > MFCD08691469 > 173406-59-2 > 2-(3-bromophenyl)-5-methyl-1,3,4-thiadiazole $$$$ 4010249 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 5.2417 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5167 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 5.9042 -3.6792 0.0000 S 0 0 0 0 0 0 0 0 0 6.3417 -2.4125 0.0000 N 0 0 0 0 0 0 0 0 0 4.4417 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 6.5792 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 -2.0125 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2292 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 7.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 2 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 7 1 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 6 4 2 0 0 0 11 13 2 0 0 0 M END > 4010249 > 2.41 > -2.14 > 1 > 25.8 > 0 > 2 > FREE > MFCD08691470 > 915923-21-6 > 2-(2-bromophenyl)-5-methyl-1,3,4-thiadiazole $$$$ 4010925 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 4.5875 -1.9167 0.0000 N 0 0 0 0 0 0 0 0 0 4.8417 -2.7042 0.0000 N 0 0 3 0 0 0 0 0 0 4.1750 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.7625 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 5.6292 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -2.9625 0.0000 Cl 0 0 0 0 0 0 0 0 0 6.5917 -4.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 5.8042 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 9 1 0 0 0 9 6 1 0 0 0 3 4 2 0 0 0 M END > 4010925 > 1.92 > -0.21 > 2 > 17.8 > 0 > 1 > FREE > MFCD03727250 > 1011801-59-4 > 1-(2-bromoethyl)-4-chloro-1H-pyrazole $$$$ 4010945 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 5.1292 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.9125 -3.4375 0.0000 N 0 0 0 0 0 0 0 0 0 5.1292 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 6.3917 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 5.9125 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 7.2167 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 3.7000 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 6.1667 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 3.7000 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -4.4167 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9792 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 6.1667 -4.2250 0.0000 H 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 4 2 0 0 0 9 11 1 0 0 0 10 5 2 0 0 0 11 7 2 0 0 0 12 6 1 0 0 0 13 11 1 0 0 0 14 2 1 0 0 0 2 4 1 0 0 0 6 9 2 0 0 0 M END > 4010945 > 2.19 > -1.92 > 0 > 46.2 > 1 > 2 > FREE > MFCD00462954 > 108938-16-5 > 7-bromo-5-methyl-1H-indole-2,3-dione $$$$ 4011095 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 4.7792 -3.6917 0.0000 N 0 0 0 0 0 0 0 0 0 5.4917 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 6.2125 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 6.2167 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -2.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 5.4917 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 4 2 1 0 0 0 5 6 1 0 0 0 6 9 2 0 0 0 7 6 1 0 0 0 8 1 2 0 0 0 9 1 1 0 0 0 5 2 2 0 0 0 M END > 4011095 > 1.48 > 0.8 > 1 > 30.0 > 0 > 2 > FREE > MFCD03265758 > 113118-81-3 > 5-bromonicotinaldehyde $$$$ 4011807 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 5.5792 -11.0625 0.0000 S 0 0 3 0 0 0 0 0 0 6.2500 -10.5750 0.0000 C 0 0 0 0 0 0 0 0 0 6.1042 -11.7042 0.0000 O 0 0 0 0 0 0 0 0 0 4.9167 -11.5542 0.0000 O 0 0 0 0 0 0 0 0 0 4.9167 -10.5792 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9875 -9.7917 0.0000 C 0 0 3 0 0 0 0 0 0 6.4625 -9.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 6 7 1 0 0 0 M END > 4011807 > -0.51 > -0.13 > 0 > 34.1 > 0 > 2 > FREE > MFCD00456581 > 14008-53-8 > 3-bromotetrahydrothiophene 1,1-dioxide $$$$ 4012280 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 5.0792 -6.5667 0.0000 N 0 0 0 0 0 0 0 0 0 5.7917 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5125 -6.5667 0.0000 N 0 0 3 0 0 0 0 0 0 4.3667 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 7.9375 -7.3917 0.0000 N 0 0 0 0 0 0 0 0 0 3.6500 -6.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7917 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 6.5042 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2167 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 7.9375 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 7.2167 -7.7917 0.0000 C 0 0 0 0 0 0 0 0 0 4.3667 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 8.7542 -7.7917 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 12 1 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 13 1 0 0 0 11 9 1 0 0 0 12 8 1 0 0 0 13 4 2 0 0 0 7 10 2 0 0 0 11 5 1 0 0 0 M END > 4012280 > 1.08 > -3.53 > 1 > 28.2 > 1 > 2 > HCl > MFCD13031910 > 1185346-07-9 > 1-(6-bromo-2-pyridinyl)piperazine hydrochloride $$$$ 4012620 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 0.9667 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 1.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0.2542 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4583 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9667 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1708 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1708 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4583 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8833 2.3583 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5000 -0.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 5 2 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 9 7 2 0 0 0 M END > 4012620 > 1.66 > 0.98 > 1 > 49.9 > 2 > 1 > HCl > MFCD00464967 > 55368-42-8 > 4-bromobenzenecarboximidamide hydrochloride $$$$ 4013655 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 4.8875 -6.1625 0.0000 N 0 0 3 0 0 0 0 0 0 4.8875 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 6.3167 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 5.6000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.6000 -7.4042 0.0000 N 0 0 3 0 0 0 0 0 0 6.3167 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.1667 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 5.6000 -4.9250 0.0000 O 0 0 0 0 0 0 0 0 0 7.0375 -5.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1667 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 5.6000 -8.2292 0.0000 C 0 0 0 0 0 0 0 0 0 7.0375 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 2 2 0 0 0 8 4 2 0 0 0 9 3 1 0 0 0 10 1 1 0 0 0 11 5 1 0 0 0 12 6 1 0 0 0 6 5 1 0 0 0 M END > 4013655 > 1.15 > -0.29 > 0 > 44.0 > 0 > 2 > FREE > MFCD01150913 > 15018-59-4 > 5-bromo-1,3,6-trimethylpyrimidine-2,4(1H,3H)-dione $$$$ 4014100 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 5.6542 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 4.9375 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9375 -5.0250 0.0000 N 0 0 0 0 0 0 0 0 0 4.9375 -2.5417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2250 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 4.2250 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 6.3750 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 7.2000 -5.0250 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 6 2 0 0 0 4 2 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 1 1 0 0 0 7 5 2 0 0 0 M END > 4014100 > 2.09 > -0.03 > 0 > 12.9 > 0 > 1 > HBr > MFCD11841279 > 1185658-26-7 > 4-bromo-3-methylpyridine hydrobromide $$$$ 4014416 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 3.7417 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 4.4500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -1.0667 0.0000 N 0 0 0 0 0 0 0 0 0 3.7417 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 5.1667 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.3125 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 2.3125 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 -0.6667 0.0000 Br 0 0 0 0 0 0 0 0 0 5.1542 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 7 1 2 0 0 0 8 4 2 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 9 2 0 0 0 12 9 1 0 0 0 13 10 1 0 0 0 8 11 1 0 0 0 6 3 1 0 0 0 M END > 4014416 > 2.89 > 0.34 > 1 > 35.0 > 0 > 3 > FREE > MFCD08691583 > 915924-79-7 > 6-bromo-4-methoxyquinazoline $$$$ 4014422 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 4.5667 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 3.8625 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 5.2875 -0.8667 0.0000 N 0 0 0 0 0 0 0 0 0 4.5792 -2.1167 0.0000 N 0 0 0 0 0 0 0 0 0 3.8625 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5667 0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 3.1417 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -0.4667 0.0000 Br 0 0 0 0 0 0 0 0 0 6.0042 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 6 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 2 2 0 0 0 8 1 2 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 10 2 0 0 0 12 10 1 0 0 0 13 6 1 0 0 0 5 4 1 0 0 0 9 11 1 0 0 0 M END > 4014422 > 1.72 > -3.41 > 0 > 45.8 > 1 > 2 > FREE > MFCD00548197 > 5426-59-5 > 6-bromo-2-methylquinazolin-4(3H)-one $$$$ 4014590 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 4.2042 -1.9542 0.0000 N 0 0 0 0 0 0 0 0 0 2.7667 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 -0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 4.2042 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -2.3625 0.0000 N 0 0 0 0 0 0 0 0 0 2.0542 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 -0.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 4.9250 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 9 2 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 3 5 1 0 0 0 7 8 1 0 0 0 M END > 4014590 > 1.82 > -0.1 > 0 > 41.6 > 1 > 2 > FREE > MFCD08669469 > 42869-47-6 > 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine $$$$ 4014597 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 4.3250 -0.0334 0.0000 N 0 0 0 0 0 0 0 0 0 3.0583 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.8417 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 3.0584 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.8417 0.6291 0.0000 N 0 0 0 0 0 0 0 0 0 2.3458 -0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 2.3458 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.9083 0.7958 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 4 2 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 4 2 1 0 0 0 8 9 2 0 0 0 M END > 4014597 > 0.99 > -1.72 > 0 > 54.5 > 1 > 3 > FREE > MFCD08703628 > 92276-38-5 > 6-bromo-3H-[1,2,3]triazolo[4,5-b]pyridine $$$$ 4015719 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 4.4167 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 4.4167 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 5.8500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 5.8500 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5625 -1.5542 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7042 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 4 6 2 0 0 0 M END > 4015719 > 2.59 > -1.13 > 0 > 12.9 > 0 > 1 > FREE > MFCD00671475 > 5093-70-9 > 4-bromo-2,6-dimethylpyridine $$$$ 4015720 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 4.8458 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 4.8458 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4125 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 5.5583 -0.8167 0.0000 Br 0 0 0 0 0 0 0 0 0 5.5625 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 7.3417 -1.7458 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 4 2 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 2 1 0 0 0 3 5 2 0 0 0 M END > 4015720 > 2.54 > -2.77 > 0 > 12.9 > 0 > 1 > HCl > MFCD27923668 > 1956318-85-6 > 4-bromo-2,3-dimethylpyridine hydrochloride $$$$ 4016418 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 6.8625 -3.0417 0.0000 N 0 0 0 0 0 0 0 0 0 6.0667 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 7.3417 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 6.8542 -4.3792 0.0000 N 0 0 0 0 0 0 0 0 0 6.0750 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 5.3625 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 5.3625 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.6500 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.6500 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 -4.5375 0.0000 Br 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 9 2 0 0 0 9 7 1 0 0 0 10 8 1 0 0 0 4 2 1 0 0 0 6 8 1 0 0 0 M END > 4016418 > 2.51 > -4.43 > 0 > 28.7 > 1 > 1 > FREE > MFCD00460014 > 4887-88-1 > 6-bromo-1H-benzimidazole $$$$ 4016586 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.7333 -0.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0.3542 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0.6042 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4708 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8375 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1417 1.1333 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3917 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9583 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 10 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 2 4 2 0 0 0 M END > 4016586 > 1.21 > -0.76 > 2 > 26.0 > 0 > 2 > FREE > MFCD00459758 > 83467-35-0 > 4-(2-bromoethyl)-3,5-dimethylisoxazole $$$$ 4017458 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 7.9750 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 7.9750 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 7.2542 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 8.6875 0.0708 0.0000 Br 0 0 0 0 0 0 0 0 0 7.2542 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 7.9750 -2.8292 0.0000 H 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 8 2 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 8 1 0 0 0 4 9 2 0 0 0 M END > 4017458 > 2.98 > -3.2 > 1 > 17.1 > 0 > 1 > FREE > MFCD04971197 > 36276-24-1 > 3-bromo-4-methylbenzaldehyde $$$$ 4018335 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.4167 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 2.8542 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.4250 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.8625 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 -1.5292 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 5 2 0 0 0 8 2 1 0 0 0 9 7 1 0 0 0 10 8 1 0 0 0 4 6 2 0 0 0 9 8 2 0 0 0 M END > 4018335 > 3.56 > -3.68 > 0 > 13.1 > 0 > 1 > FREE > MFCD08669477 > 128851-73-0 > 6-bromo-1-benzofuran $$$$ 4018336 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 3.3625 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.7917 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 4.8000 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 -4.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9292 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 10 2 0 0 0 9 2 2 0 0 0 10 6 1 0 0 0 8 9 1 0 0 0 4 3 1 0 0 0 M END > 4018336 > 3.56 > -3.68 > 0 > 13.1 > 0 > 1 > FREE > MFCD09056755 > 128868-60-0 > 4-bromo-1-benzofuran $$$$ 4018525 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 2.2542 2.1208 0.0000 N 0 0 0 0 0 0 0 0 0 1.3042 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 2.2542 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0.5000 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 3.8417 1.3125 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 4 5 1 0 0 0 M END > 4018525 > 0.18 > -0.54 > 0 > 67.6 > 2 > 2 > FREE > MFCD18807020 > 389122-08-1 > 5-bromo-1H-1,2,4-triazol-3-amine $$$$ 4021926 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 6.2542 -3.8417 0.0000 S 0 0 3 0 0 0 0 0 0 5.5875 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5875 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 6.7750 -4.4792 0.0000 O 0 0 0 0 0 0 0 0 0 5.8417 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 6.9167 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.8000 -3.6125 0.0000 Br 0 0 0 0 0 0 0 0 0 6.6542 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 5 8 1 0 0 0 M END > 4021926 > 0.3 > -2.23 > 0 > 34.1 > 0 > 2 > FREE > MFCD00154890 > 56879-03-9 > 5-bromo-2,3-dihydrothiophene 1,1-dioxide $$$$ 4022320 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.3000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 6.8917 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4500 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0417 -0.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6.8917 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 -2.6667 0.0000 C 0 0 3 0 0 0 0 0 0 1.1500 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 4 1 0 0 0 9 4 2 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 12 10 1 0 0 0 6 2 1 0 0 0 M END > 4022320 > 3.21 > -3.8 > 3 > 12.0 > 1 > 1 > FREE > MFCD08691654 > 60376-97-8 > (4-bromobenzyl)isopropylamine $$$$ 4022321 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 6.8917 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 4.5917 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0417 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6.8917 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4500 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 3 1 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 7 3 1 0 0 0 M END > 4022321 > 3.43 > -2.6 > 4 > 12.0 > 1 > 1 > FREE > MFCD04592181 > 150869-52-6 > (4-bromobenzyl)propylamine $$$$ 4022322 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 2.3000 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 1.1500 -2.6625 0.0000 C 0 0 3 0 0 0 0 0 0 3.4500 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 6.8917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 8.0417 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6.8917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.4792 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 9.3667 -3.8125 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 7 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 5 1 0 0 0 10 5 2 0 0 0 11 2 1 0 0 0 12 2 1 0 0 0 13 2 1 0 0 0 8 4 2 0 0 0 M END > 4022322 > 3.61 > -2.79 > 3 > 12.0 > 1 > 1 > HCl > MFCD13186240 > 1209906-44-4 > N-(4-bromobenzyl)-2-methyl-2-propanamine hydrochloride $$$$ 4022323 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 2.3000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 6.8917 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4500 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0417 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 6.8917 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 -2.6625 0.0000 C 0 0 3 0 0 0 0 0 0 1.1500 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 9.3750 -4.6542 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 7 2 1 0 0 0 M END > 4022323 > 3.74 > -3.04 > 4 > 12.0 > 1 > 1 > HCl > MFCD07107486 > 1158472-86-6 > N-(4-bromobenzyl)-2-butanamine hydrochloride $$$$ 4022324 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 3.4417 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 8.0417 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.1917 -0.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 8.0417 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6.8917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6.8917 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5917 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 1.1417 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 10.5167 -2.6667 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 3 9 1 0 0 0 4 2 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 7 3 2 0 0 0 8 3 1 0 0 0 9 1 1 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 11 1 0 0 0 6 2 1 0 0 0 M END > 4022324 > 3.83 > -3.15 > 4 > 12.0 > 1 > 1 > HCl > MFCD07107380 > 1158624-48-6 > N-(4-bromobenzyl)-2-methyl-1-propanamine hydrochloride $$$$ 4022325 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 9.1875 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.6000 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 6.8917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 10.3292 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 9.1875 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 8.0417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 6.8917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.7417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.4417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 11.6542 -2.6667 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 3 7 2 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 6 2 0 0 0 9 3 1 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 8 3 1 0 0 0 M END > 4022325 > 3.96 > -3.23 > 5 > 12.0 > 1 > 1 > HCl > MFCD07105377 > 90389-57-4 > N-(4-bromobenzyl)-1-butanamine hydrochloride $$$$ 4022407 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.7417 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.4500 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -0.8667 0.0000 N 0 0 0 0 0 0 0 0 0 3.7417 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -2.1167 0.0000 N 0 0 0 0 0 0 0 0 0 5.1667 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 2.3125 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2.3125 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 -0.4667 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 7 1 2 0 0 0 8 4 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 10 2 0 0 0 12 10 1 0 0 0 8 11 1 0 0 0 6 3 1 0 0 0 M END > 4022407 > 1.96 > -1.79 > 0 > 51.8 > 1 > 2 > FREE > MFCD02228849 > 21419-48-7 > 6-bromoquinazolin-4-amine $$$$ 4022408 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 3.8375 -12.9792 0.0000 C 0 0 3 0 0 0 0 0 0 4.5542 -12.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1250 -12.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.8417 -13.8042 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -14.2167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -14.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.8417 -15.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -15.0417 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -15.0417 0.0000 C 0 0 0 0 0 0 0 0 0 3.8417 -16.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 4 2 0 0 0 7 8 2 0 0 0 8 6 1 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 2 3 1 0 0 0 7 9 1 0 0 0 M END > 4022408 > 3.95 > -2.51 > 1 > 0.0 > 0 > 0 > FREE > MFCD00101828 > 1124-14-7 > 1-bromo-4-cyclopropylbenzene $$$$ 4023079 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -1.2333 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 -1.1417 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2333 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -1.2917 0.0000 N 0 0 3 0 0 0 0 0 0 -2.6583 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6583 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0.0375 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 0.1958 0.0000 N 0 0 3 0 0 0 0 0 0 -3.3708 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9458 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0.8625 -0.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.9458 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 5 2 0 0 0 11 8 2 0 0 0 12 7 1 0 0 0 13 4 1 0 0 0 14 9 1 0 0 0 9 7 1 0 0 0 6 8 1 0 0 0 M END > 4023079 > 0.22 > -1.77 > 0 > 72.7 > 1 > 3 > FREE > MFCD00224895 > 15371-15-0 > 8-bromo-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione $$$$ 4023291 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 0.7417 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0.0250 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 1.4500 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 1.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4542 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0.0250 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6875 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6875 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 1 2 0 0 0 11 12 2 0 0 0 12 10 1 0 0 0 11 3 1 0 0 0 5 7 2 0 0 0 M END > 4023291 > 3.06 > -3.32 > 0 > 33.1 > 1 > 2 > FREE > MFCD00457011 > 1198-14-7 > 5-bromoquinolin-8-ol $$$$ 4023660 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.1958 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0.9375 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 3.5208 0.0000 O 0 0 0 0 0 0 0 0 0 4.1292 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -3.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 -5.2500 -0.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.2458 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 5.0875 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 9 1 1 0 0 0 10 11 2 0 0 0 11 3 1 0 0 0 12 10 1 0 0 0 6 12 2 0 0 0 M END > 4023660 > 2.88 > -1.47 > 2 > 29.1 > 1 > 1 > FREE > MFCD00719259 > 41964-65-2 > 2-bromo-N-(3-chlorophenyl)acetamide $$$$ 4023661 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -2.8625 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0333 2.8333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0208 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4000 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.4708 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 10 7 2 0 0 0 11 9 2 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 11 13 1 0 0 0 M END > 4023661 > 1.77 > -3.48 > 4 > 29.1 > 1 > 1 > FREE > MFCD06800319 > 64297-92-3 > 2-bromo-N-(2-phenylethyl)acetamide $$$$ 4023662 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.1458 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0500 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 1.0500 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 2.6958 0.0000 O 0 0 0 0 0 0 0 0 0 2.0500 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.2208 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 8 1 0 0 0 8 1 1 0 0 0 9 10 1 0 0 0 10 3 2 0 0 0 11 9 2 0 0 0 12 6 1 0 0 0 11 6 1 0 0 0 M END > 4023662 > 2.41 > -2.48 > 2 > 29.1 > 1 > 1 > FREE > MFCD02974383 > 5439-17-8 > 2-bromo-N-(3-methylphenyl)acetamide $$$$ 4023664 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -2.6625 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 3.0333 0.0000 O 0 0 0 0 0 0 0 0 0 2.6167 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -0.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.3958 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 4 2 0 0 0 6 8 1 0 0 0 7 1 2 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 10 11 1 0 0 0 11 1 1 0 0 0 12 3 1 0 0 0 13 6 1 0 0 0 3 6 2 0 0 0 M END > 4023664 > 2.86 > -2.4 > 2 > 29.1 > 1 > 1 > FREE > MFCD02974355 > 349120-87-2 > 2-bromo-N-(3,4-dimethylphenyl)acetamide $$$$ 4023665 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.7500 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0.0000 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6625 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0.8375 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2.5875 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -0.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.3958 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 4 1 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 7 2 0 0 0 10 11 1 0 0 0 11 3 1 0 0 0 12 4 1 0 0 0 13 8 1 0 0 0 5 8 2 0 0 0 M END > 4023665 > 2.26 > -3.41 > 2 > 29.1 > 1 > 1 > FREE > MFCD06149118 > 255909-04-7 > 2-bromo-N-(2,4-dimethylphenyl)acetamide $$$$ 4023666 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.6500 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7625 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -0.7792 0.0000 F 0 0 0 0 0 0 0 0 0 0.8875 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.8875 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -0.8000 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.3958 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 10 2 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 11 12 1 0 0 0 12 1 1 0 0 0 9 5 1 0 0 0 M END > 4023666 > 2.32 > -2.9 > 2 > 29.1 > 1 > 1 > FREE > MFCD02974368 > 2195-44-0 > 2-bromo-N-(4-fluorophenyl)acetamide $$$$ 4023667 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -2.8708 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0333 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0458 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4208 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7875 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -0.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.4708 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 5.2500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 8 2 0 0 0 6 4 1 0 0 0 7 4 2 0 0 0 8 7 1 0 0 0 9 6 2 0 0 0 10 11 1 0 0 0 11 1 1 0 0 0 12 5 1 0 0 0 13 12 1 0 0 0 9 5 1 0 0 0 M END > 4023667 > 1.99 > -2.87 > 3 > 38.3 > 1 > 2 > FREE > MFCD00719805 > 29182-87-4 > 2-bromo-N-(4-methoxyphenyl)acetamide $$$$ 4023668 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 0.9875 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1208 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0708 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 4.0667 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1625 -0.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.1625 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 1 1 0 0 0 8 1 2 0 0 0 9 6 2 0 0 0 10 11 1 0 0 0 11 3 1 0 0 0 12 6 1 0 0 0 13 5 1 0 0 0 5 9 1 0 0 0 M END > 4023668 > 2.91 > -2.68 > 2 > 29.1 > 1 > 1 > FREE > MFCD02974354 > 349120-86-1 > 2-bromo-N-(3,5-dimethylphenyl)acetamide $$$$ 4023669 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.0042 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0708 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 3.4625 0.0000 O 0 0 0 0 0 0 0 0 0 4.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 4.0500 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -0.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.0833 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 4 1 0 0 0 8 5 2 0 0 0 9 8 1 0 0 0 10 11 1 0 0 0 11 3 1 0 0 0 12 4 1 0 0 0 13 8 1 0 0 0 7 9 2 0 0 0 M END > 4023669 > 2.26 > -3.45 > 2 > 29.1 > 1 > 1 > FREE > MFCD02974356 > 349120-88-3 > 2-bromo-N-(2,5-dimethylphenyl)acetamide $$$$ 4023670 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.6625 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7625 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -0.8000 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.3958 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 8 2 0 0 0 6 4 1 0 0 0 7 4 2 0 0 0 8 7 1 0 0 0 9 6 2 0 0 0 10 11 1 0 0 0 11 1 1 0 0 0 12 5 1 0 0 0 9 5 1 0 0 0 M END > 4023670 > 2.41 > -2.9 > 2 > 29.1 > 1 > 1 > FREE > MFCD02751704 > 5343-65-7 > 2-bromo-N-(4-methylphenyl)acetamide $$$$ 4023671 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.2458 -0.0042 0.0000 N 0 0 3 0 0 0 0 0 0 -2.4458 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8458 3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 4.1167 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2208 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8208 -2.9667 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5375 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3375 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 9 1 0 0 0 5 2 1 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 10 7 1 0 0 0 10 4 1 0 0 0 M END > 4023671 > -0.06 > -2.92 > 1 > 29.5 > 0 > 2 > FREE > MFCD06800306 > 40299-87-4 > 4-(bromoacetyl)morpholine $$$$ 4023672 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 -0.7208 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 -0.5375 0.0000 N 0 0 3 0 0 0 0 0 0 -1.4000 2.6833 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5833 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1000 -1.0375 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5375 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.0375 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 M END > 4023672 > 1.01 > -0.67 > 3 > 20.3 > 0 > 1 > FREE > MFCD06800061 > 2430-01-5 > 2-bromo-N,N-diethylacetamide $$$$ 4023673 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.1500 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 -2.7042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0833 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 1.0292 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -2.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0667 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2208 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 4.1375 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 7 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 9 2 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 11 12 2 0 0 0 M END > 4023673 > 1.7 > -1.48 > 3 > 29.1 > 1 > 1 > FREE > MFCD00726815 > 2945-03-1 > N-benzyl-2-bromoacetamide $$$$ 4023674 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.2000 0.9458 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5625 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4833 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9833 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 -3.9792 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7167 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0.2375 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 4.4792 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 9 10 1 0 0 0 M END > 4023674 > 0.73 > -2.32 > 1 > 20.3 > 0 > 1 > FREE > MFCD06800357 > 1796-25-4 > 1-(bromoacetyl)piperidine $$$$ 4023675 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -0.8125 0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6625 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 0.7208 0.0000 C 0 0 3 0 0 0 0 0 0 -0.8208 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 1.6292 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1000 0.6708 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.2958 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1000 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 7 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 10 5 2 0 0 0 11 10 1 0 0 0 12 9 2 0 0 0 13 11 2 0 0 0 13 12 1 0 0 0 M END > 4023675 > 2.01 > -1.33 > 3 > 29.1 > 1 > 1 > FREE > MFCD05624926 > 70110-38-2 > 2-bromo-N-(1-phenylethyl)acetamide $$$$ 4023676 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 0.2000 -1.0667 0.0000 N 0 0 3 0 0 0 0 0 0 0.3375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8625 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 3.8542 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6833 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 -5.7875 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.3000 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 2 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 8 1 0 0 0 10 2 1 0 0 0 11 5 1 0 0 0 12 10 2 0 0 0 13 12 1 0 0 0 7 5 1 0 0 0 11 13 2 0 0 0 M END > 4023676 > 2.12 > -2.68 > 1 > 20.3 > 0 > 1 > FREE > MFCD00158553 > 73392-01-5 > 1-(bromoacetyl)indoline $$$$ 4023677 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.7125 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0.7792 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 3.2500 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1333 0.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.3333 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 4.1292 -2.1042 0.0000 O 0 0 0 0 0 0 0 0 0 3.2042 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 8 1 0 0 0 8 1 1 0 0 0 9 6 1 0 0 0 10 11 2 0 0 0 11 3 1 0 0 0 12 10 1 0 0 0 13 9 1 0 0 0 6 12 2 0 0 0 M END > 4023677 > 1.99 > -2.76 > 3 > 38.3 > 1 > 2 > FREE > MFCD02974364 > 29182-94-3 > 2-bromo-N-(3-methoxyphenyl)acetamide $$$$ 4023678 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 -1.5208 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6458 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6500 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 3.6500 -1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 1.0667 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9500 -0.8792 0.0000 C 0 0 3 0 0 0 0 0 0 -4.0500 0.5625 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.2208 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 4.0500 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2875 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 6 1 0 0 0 5 2 1 0 0 0 6 5 1 0 0 0 7 8 1 0 0 0 8 1 1 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 9 11 1 0 0 0 M END > 4023678 > 0.52 > -2.68 > 3 > 38.3 > 1 > 2 > FREE > MFCD06149124 > 90271-69-5 > 2-bromo-N-(tetrahydrofuran-2-ylmethyl)acetamide $$$$ 4023679 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 -2.1500 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0708 2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 1.0292 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 -5.2500 -0.9667 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.2208 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 4 1 0 0 0 9 8 1 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 10 11 1 0 0 0 M END > 4023679 > 1.71 > -1.27 > 2 > 29.1 > 1 > 1 > FREE > MFCD06149132 > 63177-66-2 > 2-bromo-N-cyclohexylacetamide $$$$ 4023680 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 0.9792 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0833 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 2.0375 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 4.1000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1958 -0.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0167 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1833 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 5.1875 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 4 2 0 0 0 6 3 1 0 0 0 7 9 1 0 0 0 8 1 1 0 0 0 9 4 1 0 0 0 10 8 2 0 0 0 11 3 1 0 0 0 12 10 1 0 0 0 13 6 1 0 0 0 6 12 2 0 0 0 M END > 4023680 > 2.21 > -2.26 > 2 > 29.1 > 1 > 1 > FREE > MFCD02974358 > 349120-89-4 > 2-bromo-N-(2,3-dimethylphenyl)acetamide $$$$ 4023681 Accelrys06182113592D 1 1.00000 0.00000 0 8 7 0 0 0 999 V2000 -0.7458 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0.6542 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8125 -1.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.4708 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 -1.1667 0.0000 C 0 0 3 0 0 0 0 0 0 4.7792 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 M END > 4023681 > 0.51 > -2.86 > 2 > 29.1 > 1 > 1 > FREE > MFCD06800256 > 75726-96-4 > 2-bromo-N-isopropylacetamide $$$$ 4023682 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -1.5125 1.8125 0.0000 N 0 0 3 0 0 0 0 0 0 -2.5125 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5208 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0.5042 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4958 -3.4042 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.5125 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 11 9 2 0 0 0 12 11 1 0 0 0 12 10 2 0 0 0 M END > 4023682 > 1.86 > -0.95 > 2 > 20.3 > 0 > 1 > FREE > MFCD01671340 > 29182-97-6 > 2-bromo-N-methyl-N-phenylacetamide $$$$ 4023683 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 -1.2708 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1125 0.7958 0.0000 N 0 0 3 0 0 0 0 0 0 -0.8125 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0.5875 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0.1500 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8500 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0208 2.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4667 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5500 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 6 4 2 0 0 0 7 5 2 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 10 2 1 0 0 0 11 2 1 0 0 0 M END > 4023683 > 1.5 > -2.45 > 5 > 20.3 > 0 > 1 > FREE > MFCD06800535 > 60277-03-4 > N,N-diallyl-2-bromoacetamide $$$$ 4023684 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -0.8333 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0.8000 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6958 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0.8042 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1125 0.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.3125 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6500 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.6375 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 10 13 2 0 0 0 M END > 4023684 > 1.4 > -2.07 > 3 > 38.3 > 1 > 2 > FREE > MFCD02974384 > 32428-69-6 > 2-bromo-N-(2-methoxyphenyl)acetamide $$$$ 4023685 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.5667 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -0.5042 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7958 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 1.6375 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8000 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 1.4375 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -2.7667 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.1583 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 9 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 1 1 0 0 0 10 11 1 0 0 0 11 2 1 0 0 0 7 6 2 0 0 0 M END > 4023685 > 0.88 > -2.18 > 3 > 42.2 > 1 > 2 > FREE > MFCD06800187 > 89791-75-3 > 2-bromo-N-(2-furylmethyl)acetamide $$$$ 4023686 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -1.0500 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 1.0500 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 1.0542 2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 -5.2500 -0.9792 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.2208 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1875 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 4.1875 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 4 1 0 0 0 11 9 2 0 0 0 12 11 1 0 0 0 12 10 2 0 0 0 M END > 4023686 > 1.72 > -1.54 > 2 > 29.1 > 1 > 1 > FREE > MFCD02974351 > 73383-95-6 > 2-bromo-N-(2-fluorophenyl)acetamide $$$$ 4023688 Accelrys06182113592D 1 1.00000 0.00000 0 7 6 0 0 0 999 V2000 -0.7458 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0.6792 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 -4.8208 -1.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.4708 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 M END > 4023688 > 0.2 > -0.88 > 2 > 29.1 > 1 > 1 > FREE > MFCD06800147 > 5327-00-4 > 2-bromo-N-ethylacetamide $$$$ 4023689 Accelrys06182113592D 1 1.00000 0.00000 0 6 5 0 0 0 999 V2000 -0.0708 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 3.0708 0.0000 O 0 0 0 0 0 0 0 0 0 1.7292 -2.9500 0.0000 N 0 0 0 0 0 0 0 0 0 -5.2500 -3.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.5333 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 M END > 4023689 > -0.32 > -0.59 > 1 > 29.1 > 1 > 1 > FREE > MFCD06800288 > 34680-81-4 > 2-bromo-N-methylacetamide $$$$ 4023690 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 3.6167 -1.0042 0.0000 S 0 0 0 0 0 0 0 0 0 1.9042 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5833 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6958 0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 4.1167 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 1.0167 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1208 0.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.2833 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 10 11 1 0 0 0 11 3 1 0 0 0 7 6 1 0 0 0 M END > 4023690 > 1.35 > -0.03 > 3 > 29.1 > 1 > 1 > FREE > MFCD06800381 > 883526-96-3 > 2-bromo-N-(2-thienylmethyl)acetamide $$$$ 4023691 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.6167 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8375 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6458 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4667 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7708 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 2.1458 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6708 -2.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.4208 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 5.2500 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 2 2 0 0 0 5 8 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 9 1 1 0 0 0 10 3 1 0 0 0 11 5 1 0 0 0 12 9 1 0 0 0 13 11 1 0 0 0 3 5 2 0 0 0 M END > 4023691 > 1.83 > -2.06 > 2 > 38.3 > 1 > 2 > FREE > MFCD06800273 > 337536-21-7 > 3-bromo-4-methoxy-N-methylbenzamide $$$$ 4024090 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -3.8833 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0333 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8000 2.4458 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0958 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7958 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0.7542 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 -2.4042 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.8125 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 3.5500 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 4.4542 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 2 1 0 0 0 5 9 2 0 0 0 6 1 2 0 0 0 7 2 2 0 0 0 8 1 1 0 0 0 9 7 1 0 0 0 10 3 1 0 0 0 11 8 1 0 0 0 12 5 1 0 0 0 13 12 1 0 0 0 5 3 1 0 0 0 M END > 4024090 > 1.17 > -1.77 > 2 > 64.4 > 2 > 2 > FREE > MFCD02188626 > 181136-33-4 > 3-bromo-4-methoxybenzohydrazide $$$$ 4024352 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.5750 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 6.2167 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -4.3625 0.0000 C 0 0 3 0 0 0 0 0 0 6.8667 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 -5.1125 0.0000 N 0 0 0 0 0 0 0 0 0 6.2042 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 6.8667 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 7.5125 -2.8542 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2792 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 4.2750 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 4 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 11 1 0 0 0 8 5 2 0 0 0 M END > 4024352 > 3.21 > -2.84 > 3 > 12.0 > 1 > 1 > FREE > MFCD08548452 > 912906-92-4 > 1-(4-bromophenyl)-N-methylpropan-1-amine $$$$ 4024354 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.5750 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 6.2167 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5667 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -4.3625 0.0000 C 0 0 3 0 0 0 0 0 0 6.8667 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 -5.1125 0.0000 N 0 0 0 0 0 0 0 0 0 6.2042 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 6.8667 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 7.5125 -2.8542 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2792 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 4.2750 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 4 1 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 8 5 2 0 0 0 M END > 4024354 > 3.74 > -2.6 > 4 > 12.0 > 1 > 1 > FREE > MFCD08691686 > 915923-68-1 > 1-(4-bromophenyl)-N-ethylpropan-1-amine $$$$ 4024585 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.0917 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 5.0917 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 4.3792 -1.7292 0.0000 C 0 0 3 0 0 0 0 0 0 5.8042 -0.9042 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -2.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3792 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 8 1 0 0 0 12 9 1 0 0 0 13 12 1 0 0 0 11 13 1 0 0 0 M END > 4024585 > 2.76 > -3.61 > 3 > 29.1 > 1 > 1 > FREE > MFCD00297068 > 905810-22-2 > 2-bromo-N-cyclohexylbutanamide $$$$ 4024586 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.0917 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 5.0917 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 4.3792 -1.7292 0.0000 C 0 0 3 0 0 0 0 0 0 5.8042 -0.9042 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -2.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3792 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4667 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 6.2125 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 12 8 1 0 0 0 12 11 1 0 0 0 M END > 4024586 > 2.2 > -3.37 > 3 > 29.1 > 1 > 1 > FREE > MFCD03030361 > 905811-01-0 > 2-bromo-N-cyclopentylbutanamide $$$$ 4024587 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 5.0917 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 5.0917 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 5.8042 -0.9042 0.0000 C 0 0 3 0 0 0 0 0 0 4.3792 -1.7292 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -2.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 6.5167 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 4 1 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 10 1 0 0 0 M END > 4024587 > 1.97 > -2.79 > 3 > 29.1 > 1 > 1 > FREE > MFCD00297061 > 95904-25-9 > 2-bromo-N-(tert-butyl)butanamide $$$$ 4024588 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.8125 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 5.8125 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 6.4792 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 5.1417 -0.4167 0.0000 S 0 0 0 0 0 0 0 0 0 6.2167 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 5.3917 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -1.7292 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -2.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3792 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 3 2 0 0 0 8 5 1 0 0 0 9 3 1 0 0 0 10 9 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 8 6 2 0 0 0 M END > 4024588 > 2.21 > -2.5 > 3 > 42.0 > 1 > 2 > FREE > MFCD08670219 > 116200-99-8 > 2-bromo-N-1,3-thiazol-2-ylbutanamide $$$$ 4024589 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 5.8125 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 6.5250 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 5 1 0 0 0 10 8 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 10 12 1 0 0 0 M END > 4024589 > 2.24 > -2.9 > 2 > 29.1 > 1 > 1 > FREE > MFCD08669986 > 94318-82-8 > 2-bromo-N-cyclohexylpropanamide $$$$ 4024590 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 5.8125 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4750 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.1500 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.4000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 6.2167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 8 1 0 0 0 11 10 1 0 0 0 M END > 4024590 > 1.68 > -2.82 > 2 > 29.1 > 1 > 1 > FREE > MFCD08685813 > 905810-23-3 > 2-bromo-N-cyclopentylpropanamide $$$$ 4024591 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 5.8125 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 6.5250 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 6.6042 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 4 1 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 M END > 4024591 > 1.44 > -2.24 > 2 > 29.1 > 1 > 1 > FREE > MFCD02752263 > 94318-80-6 > 2-bromo-N-(tert-butyl)propanamide $$$$ 4024592 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.8167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 6.4792 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 5.1500 -0.0167 0.0000 S 0 0 0 0 0 0 0 0 0 6.2250 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 5.4000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 3 2 0 0 0 8 5 1 0 0 0 9 3 1 0 0 0 10 9 1 0 0 0 11 9 1 0 0 0 8 6 2 0 0 0 M END > 4024592 > 1.68 > -1.95 > 2 > 42.0 > 1 > 2 > FREE > MFCD08087434 > 6521-08-0 > 2-bromo-N-1,3-thiazol-2-ylpropanamide $$$$ 4024593 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.8167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 6.4792 -0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.1500 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 6.2250 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.4000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 6.7125 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 7 6 2 0 0 0 M END > 4024593 > 2.18 > -2.35 > 2 > 42.0 > 1 > 2 > FREE > MFCD08670218 > 879609-86-6 > 2-bromo-N-(4-methyl-1,3-thiazol-2-yl)propanamide $$$$ 4024594 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 5.8167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 5.8250 1.9708 0.0000 F 0 0 0 0 0 0 0 0 0 5.1042 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 11 2 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 5 1 0 0 0 10 5 2 0 0 0 11 10 1 0 0 0 12 9 2 0 0 0 13 4 1 0 0 0 6 12 1 0 0 0 M END > 4024594 > 2.84 > -2.88 > 2 > 29.1 > 1 > 1 > FREE > MFCD00466096 > 905797-71-9 > 2-bromo-N-(4-fluorophenyl)propanamide $$$$ 4024595 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.8167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 6.5417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 5.1042 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 10 5 1 0 0 0 11 6 1 0 0 0 12 8 2 0 0 0 13 12 1 0 0 0 13 10 2 0 0 0 M END > 4024595 > 2.29 > -3.42 > 2 > 29.1 > 1 > 1 > FREE > MFCD08670216 > 19397-79-6 > 2-bromo-N-(2-methylphenyl)propanamide $$$$ 4024596 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 5.8167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 6.5417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 6.5417 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 4 2 0 0 0 7 5 1 0 0 0 8 6 1 0 0 0 9 10 2 0 0 0 10 4 1 0 0 0 11 9 1 0 0 0 12 5 1 0 0 0 13 8 1 0 0 0 11 8 2 0 0 0 M END > 4024596 > 2.94 > -2.92 > 2 > 29.1 > 1 > 1 > FREE > MFCD08670217 > 630119-85-6 > 2-bromo-N-(3-methylphenyl)propanamide $$$$ 4024597 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.1000 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8167 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 5.1000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 4.3875 -1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 5.8167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -1.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 5.8250 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 5.1042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 10 1 0 0 0 8 5 2 0 0 0 9 5 1 0 0 0 10 9 2 0 0 0 11 8 1 0 0 0 12 4 1 0 0 0 13 7 1 0 0 0 7 11 2 0 0 0 M END > 4024597 > 2.94 > -3.48 > 2 > 29.1 > 1 > 1 > FREE > MFCD00466382 > 58532-75-5 > 2-bromo-N-(4-methylphenyl)propanamide $$$$ 4024824 Accelrys06182113592D 1 1.00000 0.00000 0 13 12 0 0 0 999 V2000 1.0292 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 1.0500 2.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.2083 0.8500 0.0000 C 0 0 3 0 0 0 0 0 0 2.0667 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 7.3750 -2.7375 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 7 2 0 0 0 12 11 1 0 0 0 8 12 2 0 0 0 M END > 4024824 > 3.21 > -0.58 > 3 > 12.0 > 1 > 1 > HCl > MFCD08559395 > 1051919-30-2 > N-(2-bromobenzyl)-2-propanamine hydrochloride $$$$ 4024884 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 1.0167 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0500 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 1.0375 1.8333 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.1208 -0.0167 0.0000 C 0 0 3 0 0 0 0 0 0 2.0500 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1625 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1708 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1458 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 -3.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 7 2 0 0 0 12 9 1 0 0 0 13 11 1 0 0 0 8 13 2 0 0 0 M END > 4024884 > 3.74 > -1.13 > 4 > 12.0 > 1 > 1 > HCl > MFCD08559396 > 1051919-31-3 > N-(2-bromobenzyl)-2-butanamine hydrochloride $$$$ 4025333 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -0.0583 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4833 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0.6542 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7708 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3750 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 -0.2167 0.0000 C 0 0 3 0 0 0 0 0 0 2.0667 -1.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.7750 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1958 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 2 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 13 1 0 0 0 11 6 1 0 0 0 12 7 1 0 0 0 13 9 1 0 0 0 8 9 1 0 0 0 6 4 1 0 0 0 M END > 4025333 > 2.09 > -2.76 > 1 > 35.0 > 0 > 3 > FREE > MFCD03194374 > 78304-56-0 > 6-(bromomethyl)-2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidine $$$$ 4025963 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 4.5875 -7.7167 0.0000 N 0 0 0 0 0 0 0 0 0 4.0042 -8.1375 0.0000 C 0 0 0 0 0 0 0 0 0 4.2250 -8.8250 0.0000 N 0 0 0 0 0 0 0 0 0 5.1625 -8.1375 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 -7.9167 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 -7.9167 0.0000 N 0 0 0 0 0 0 0 0 0 6.3667 -8.4042 0.0000 C 0 0 0 0 0 0 0 0 0 5.9917 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 7.2000 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 6.6667 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 7.0500 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 7.8792 -7.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 8.5917 -8.8250 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 11 1 0 0 0 11 9 2 0 0 0 12 8 1 0 0 0 13 10 1 0 0 0 3 5 1 0 0 0 12 10 2 0 0 0 M END > 4025963 > 2.63 > -2.13 > 1 > 54.7 > 2 > 1 > H2O > MFCD13193978 > 1638221-25-6 > 5-(4-bromophenyl)-1H-imidazol-2-amine hydrate $$$$ 4026800 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.1292 1.2333 0.0000 N 0 0 3 0 0 0 0 0 0 0.9417 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 1.3167 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 2.7750 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2.0500 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0750 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 4.7250 1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7750 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0750 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 3 6 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 4 2 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 3 2 1 0 0 0 8 12 1 0 0 0 M END > 4026800 > 1.52 > -1.9 > 1 > 30.7 > 0 > 2 > FREE > MFCD09971233 > 375858-05-2 > 4-(3-bromophenyl)-4H-1,2,4-triazole $$$$ 4026805 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 3.0625 1.5833 0.0000 N 0 0 3 0 0 0 0 0 0 2.3125 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 4.1875 2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0.8125 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0.0625 1.5833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3125 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 2 2 0 0 0 6 4 2 0 0 0 7 3 2 0 0 0 8 10 2 0 0 0 9 1 1 0 0 0 10 5 1 0 0 0 11 8 1 0 0 0 12 14 1 0 0 0 13 3 1 0 0 0 14 9 1 0 0 0 12 4 1 0 0 0 8 6 1 0 0 0 M END > 4026805 > 2.77 > -2.86 > 0 > 20.3 > 0 > 1 > FREE > MFCD05664819 > 22190-40-5 > 1-acetyl-6-bromo-1,2,3,4-tetrahydroquinoline $$$$ 4027073 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 1.7292 2.5083 0.0000 N 0 0 3 0 0 0 0 0 0 1.2917 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0.5417 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 3.7417 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 0.5833 0.0000 O 0 0 0 0 0 0 0 0 0 3.7417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 3.4083 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5000 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 4.3917 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 3 2 0 0 0 8 2 2 0 0 0 9 6 1 0 0 0 10 5 2 0 0 0 11 9 2 0 0 0 12 6 1 0 0 0 13 1 1 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 3 5 1 0 0 0 7 11 1 0 0 0 M END > 4027073 > 2.63 > -2.59 > 1 > 37.4 > 0 > 2 > FREE > MFCD08754533 > 937664-94-3 > 7-bromo-1-ethyl-5-methyl-1H-indole-2,3-dione $$$$ 4027099 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.3042 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 1.2083 0.0000 N 0 0 0 0 0 0 0 0 0 2.3042 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 3.6042 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 2.9542 0.3083 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2542 2.5583 0.0000 F 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 10 2 0 0 0 8 1 2 0 0 0 9 4 2 0 0 0 10 8 1 0 0 0 11 5 2 0 0 0 12 6 1 0 0 0 13 10 1 0 0 0 2 4 1 0 0 0 6 7 1 0 0 0 M END > 4027099 > 1.83 > -2.92 > 0 > 46.2 > 1 > 2 > FREE > MFCD03150727 > 380431-78-7 > 7-bromo-5-fluoro-1H-indole-2,3-dione $$$$ 4027149 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 1.6542 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 1.4958 0.0000 N 0 0 0 0 0 0 0 0 0 1.6542 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 2.9542 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 1.1208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 1.4958 0.0000 C 0 0 3 0 0 0 0 0 0 4.2542 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 7 1 0 0 0 M END > 4027149 > 1.13 > -1.64 > 3 > 29.1 > 1 > 1 > FREE > MFCD10686559 > 95331-76-3 > 2-bromo-N-isobutylacetamide $$$$ 4027171 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 1.7292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 1.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0.4292 1.5583 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3792 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.0292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 4.9792 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 5.7292 0.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 7 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 9 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 10 1 0 0 0 6 8 2 0 0 0 M END > 4027171 > 2.9 > 0.71 > 3 > 12.0 > 1 > 1 > HCl > MFCD07106904 > 90389-53-0 > N-(3-bromobenzyl)ethanamine hydrochloride $$$$ 4027414 Accelrys06182113592D 1 1.00000 0.00000 0 8 7 0 0 0 999 V2000 2.4167 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 1.5000 0.0000 N 0 0 3 0 0 0 0 0 0 2.4167 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 3.0667 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 3.7167 1.8750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1250 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 M END > 4027414 > 0.48 > 0.81 > 1 > 20.3 > 0 > 1 > FREE > MFCD00045031 > 54537-47-2 > 2-bromo-N,N-dimethylpropanamide $$$$ 4027729 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 2.3542 2.0708 0.0000 N 0 0 3 0 0 0 0 0 0 3.0042 2.4458 0.0000 C 0 0 3 0 0 0 0 0 0 3.6542 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 2.0708 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3542 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 1.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 7 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 10 8 1 0 0 0 M END > 4027729 > 2.43 > -1.82 > 2 > 3.2 > 0 > 1 > HBr > MFCD09864560 > 1255717-22-6 > 2-(2-bromoethyl)-1-methylpiperidine hydrobromide $$$$ 4027883 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.7125 1.3625 0.0000 N 0 0 3 0 0 0 0 0 0 1.9625 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 3.1542 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 1.9708 0.0000 N 0 0 0 0 0 0 0 0 0 3.8667 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0.8042 1.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0.8042 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 4.4750 2.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9167 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 4.4750 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 2 0 0 0 7 3 2 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 11 5 1 0 0 0 12 4 1 0 0 0 13 7 1 0 0 0 7 5 1 0 0 0 9 10 2 0 0 0 M END > 4027883 > 0.57 > -3.59 > 1 > 72.3 > 1 > 4 > FREE > MFCD20502617 > 1020248-97-8 > 5-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1H-tetrazole $$$$ 4027912 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.3292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 3.7667 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 3.7667 1.7333 0.0000 N 0 0 0 0 0 0 0 0 0 4.4792 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 4.4792 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 2.1292 1.7333 0.0000 N 0 0 0 0 0 0 0 0 0 2.1292 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 1.4250 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4250 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 0.3125 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 2 1 0 0 0 9 8 2 0 0 0 10 7 2 0 0 0 11 9 1 0 0 0 5 6 2 0 0 0 10 9 1 0 0 0 M END > 4027912 > 0.03 > -1.07 > 1 > 72.3 > 1 > 4 > FREE > MFCD20502618 > 496918-93-5 > 5-(4-bromo-1H-pyrazol-1-yl)-1H-tetrazole $$$$ 4027974 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 3.1000 1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 2.4417 0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 1.8000 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 1.2750 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7417 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 4.4917 -0.2167 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 6 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 9 7 1 0 0 0 M END > 4027974 > 1.99 > 0.57 > 2 > 12.0 > 1 > 1 > HBr > MFCD12031713 > 1564-77-8 > 2-(2-bromoethyl)piperidine hydrobromide $$$$ 4028014 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.9000 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 2.6500 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 3.0250 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 1.4625 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 4.9000 1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 2 0 0 0 4 7 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 11 1 0 0 0 11 8 2 0 0 0 12 10 1 0 0 0 4 3 1 0 0 0 9 10 2 0 0 0 M END > 4028014 > 0.1 > 0.43 > 1 > 43.6 > 0 > 3 > FREE > MFCD09864573 > 959240-99-4 > 5-bromo-2-(4H-1,2,4-triazol-4-yl)pyridine $$$$ 4028087 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1875 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 1.1875 0.0000 N 0 0 0 0 0 0 0 0 0 3.4875 1.5625 0.0000 C 0 0 3 0 0 0 0 0 0 4.2375 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.8625 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 1.5375 1.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0.8875 1.5625 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5375 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 3 1 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 7 1 0 0 0 4 5 1 0 0 0 M END > 4028087 > 0.56 > -1.3 > 2 > 29.1 > 1 > 1 > FREE > MFCD10686587 > 1033693-07-0 > 2-bromo-N-cyclopropylpropanamide $$$$ 4028266 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 2.4167 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 1.5000 0.0000 N 0 0 3 0 0 0 0 0 0 2.4167 2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 3.0667 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 3.7167 1.8750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1167 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.4750 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 M END > 4028266 > 1.01 > -0.61 > 2 > 20.3 > 0 > 1 > FREE > MFCD11053939 > 1060817-26-6 > 2-bromo-N-ethyl-N-methylpropanamide $$$$ 4028382 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 4.8417 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 3.6875 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 3.6875 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 1.2000 0.0000 C 0 0 3 0 0 0 0 0 0 3.0375 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 3.0375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 4.6292 1.9125 0.0000 N 0 0 0 0 0 0 0 0 0 2.3792 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7375 1.3458 0.0000 Br 0 0 0 0 0 0 0 0 0 6.3417 -0.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 1 2 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 6 2 0 0 0 11 8 2 0 0 0 12 10 1 0 0 0 4 3 2 0 0 0 10 11 1 0 0 0 M END > 4028382 > 0.96 > -0.21 > 0 > 55.1 > 2 > 2 > HCl > MFCD08234491 > 119884-84-3 > 3-amino-5-bromo-1,3-dihydro-2H-indol-2-one hydrochloride $$$$ 4028416 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.4792 1.8958 0.0000 N 0 0 0 0 0 0 0 0 0 1.0375 1.2833 0.0000 N 0 0 3 0 0 0 0 0 0 1.4792 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0.2875 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0875 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 0.4708 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 4 3 2 0 0 0 M END > 4028416 > 1.87 > -4.16 > 1 > 17.8 > 0 > 1 > FREE > MFCD02823967 > 80308-80-1 > 4-bromo-1-vinyl-1H-pyrazole $$$$ 4028669 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.2917 2.0875 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 1.4833 0.0000 N 0 0 3 0 0 0 0 0 0 2.2917 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.6167 0.6708 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1042 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0.7292 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 7 1 0 0 0 3 4 2 0 0 0 M END > 4028669 > 0.64 > -1.3 > 2 > 38.0 > 1 > 2 > FREE > MFCD06804929 > 214614-81-0 > 2-(4-bromo-1H-pyrazol-1-yl)ethanol $$$$ 4028673 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 4.2167 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 3.6458 0.0000 N 0 0 3 0 0 0 0 0 0 3.0625 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4125 3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4125 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 3.0333 0.0000 O 0 0 0 0 0 0 0 0 0 4.0042 1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 1.7625 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7625 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 1.1125 2.2833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 5 2 0 0 0 7 3 2 0 0 0 8 1 2 0 0 0 9 4 2 0 0 0 10 7 1 0 0 0 11 2 1 0 0 0 12 6 1 0 0 0 13 10 1 0 0 0 3 5 1 0 0 0 10 12 2 0 0 0 M END > 4028673 > 1.61 > -2.01 > 0 > 37.4 > 0 > 2 > FREE > MFCD00456313 > 2058-72-2 > 5-bromo-1-methyl-1H-indole-2,3-dione $$$$ 4028726 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 4.1417 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 2.8417 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7917 1.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4917 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 0.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 3 7 2 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 6 2 0 0 0 9 3 1 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 8 3 1 0 0 0 M END > 4028726 > 2.9 > -2.32 > 3 > 12.0 > 1 > 1 > HCl > MFCD07106855 > 1129306-09-7 > N-(4-bromobenzyl)ethanamine hydrochloride $$$$ 4028856 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.5792 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 2.3000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.4750 0.0000 S 0 0 0 0 0 0 0 0 0 2.9417 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.9417 2.5833 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2417 0.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 4 2 0 0 0 8 6 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 4 5 1 0 0 0 9 7 1 0 0 0 M END > 4028856 > 3.41 > -4.04 > 0 > 38.9 > 1 > 1 > FREE > MFCD02664351 > 38338-20-4 > 4-bromo-6-chloro-1,3-benzothiazol-2-amine $$$$ 4028893 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.1167 1.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0.7417 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 1.0708 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1167 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 1.0708 0.0000 S 0 0 0 0 0 0 0 0 0 1.8667 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 6 8 2 0 0 0 M END > 4028893 > 2.34 > -2.69 > 1 > 12.9 > 0 > 1 > FREE > MFCD04974522 > 134872-23-4 > 2-bromo-5-(methylthio)pyridine $$$$ 4028930 Accelrys06182113592D 1 1.00000 0.00000 0 13 12 0 0 0 999 V2000 4.9792 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 4.3292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6292 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 3.6792 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 6.9292 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 6.2792 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0292 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 7.6792 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 9 2 2 0 0 0 10 4 2 0 0 0 11 9 1 0 0 0 12 11 2 0 0 0 10 12 1 0 0 0 M END > 4028930 > 0.49 > -1.29 > 2 > 55.1 > 2 > 2 > HCl > MFCD07286795 > 1046757-32-7 > N~1~-(2-bromophenyl)glycinamide hydrochloride $$$$ 4028954 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.1292 1.6083 0.0000 N 0 0 0 0 0 0 0 0 0 1.5667 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 2.2792 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 2.2792 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 0.8583 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 6 2 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 3 5 2 0 0 0 8 9 1 0 0 0 M END > 4028954 > 2.27 > -2.58 > 0 > 41.6 > 1 > 2 > FREE > MFCD00464510 > 32046-62-1 > 5-bromo-1H-1,2,3-benzotriazole $$$$ 4029047 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.3000 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 0.9208 0.0000 N 0 0 3 0 0 0 0 0 0 1.5667 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 2.6750 2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 1.4875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 3.8000 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 4.5500 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 5.3000 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 1.0042 1.9208 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8375 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 10 1 0 0 0 9 8 1 0 0 0 10 5 2 0 0 0 11 9 3 0 0 0 12 3 1 0 0 0 13 6 1 0 0 0 6 4 2 0 0 0 8 7 2 0 0 0 M END > 4029047 > 1.48 > -2.46 > 0 > 54.0 > 0 > 3 > FREE > MFCD00173620 > 339010-69-4 > 3-bromo-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile $$$$ 4029053 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 3.0625 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4125 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7125 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 -0.2917 0.0000 N 0 0 0 0 0 0 0 0 0 1.7625 1.2083 0.0000 N 0 0 3 0 0 0 0 0 0 3.7125 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.4125 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.3625 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 3.0625 1.9583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6875 1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.5750 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 3 2 0 0 0 9 1 1 0 0 0 10 5 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 13 10 1 0 0 0 4 7 2 0 0 0 13 12 1 0 0 0 M END > 4029053 > 1.31 > -2.1 > 1 > 49.0 > 1 > 2 > FREE > MFCD03617663 > 692749-93-2 > 4-bromo-5-(1-pyrrolidinyl)-3(2H)-pyridazinone $$$$ 4029062 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 5.2375 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 4.4875 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 1.1125 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6125 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0.3625 1.2208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4875 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4875 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 3.3625 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 3.7375 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 3 7 1 0 0 0 4 10 1 0 0 0 5 3 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 11 1 0 0 0 11 2 1 0 0 0 3 6 2 0 0 0 M END > 4029062 > 2.05 > -2.76 > 2 > 33.0 > 0 > 2 > FREE > MFCD00464958 > 39489-67-3 > (4-bromophenoxy)acetonitrile $$$$ 4029071 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 4.9042 1.4958 0.0000 N 0 0 0 0 0 0 0 0 0 4.2542 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 4.2542 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 2.2458 0.0000 F 0 0 0 0 0 0 0 0 0 3.6042 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 -0.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 6.8542 1.1208 0.0000 N 0 0 0 0 0 0 0 0 0 6.2042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 7.6042 -0.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 4 2 0 0 0 7 2 2 0 0 0 8 10 2 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 8 1 0 0 0 12 13 1 0 0 0 13 4 1 0 0 0 8 5 1 0 0 0 M END > 4029071 > 1.0 > -1.86 > 2 > 55.1 > 2 > 2 > HCl > MFCD18434572 > 1147207-13-3 > N~1~-(4-bromo-2-fluorophenyl)glycinamide hydrochloride $$$$ 4029151 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.8375 1.0958 0.0000 S 0 0 0 0 0 0 0 0 0 1.2292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 2.2125 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0.5167 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 3.1542 0.8833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 5 4 1 0 0 0 M END > 4029151 > 0.21 > -0.69 > 0 > 51.8 > 1 > 2 > FREE > MFCD00464325 > 37566-39-5 > 5-bromo-1,3,4-thiadiazol-2-amine $$$$ 4029161 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.6500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 1.9000 1.1333 0.0000 N 0 0 3 0 0 0 0 0 0 3.0250 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 2.4250 0.0000 Br 0 0 0 0 0 0 0 0 0 4.9000 1.1333 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 3 1 0 0 0 7 3 1 0 0 0 8 6 2 0 0 0 9 7 2 0 0 0 10 2 1 0 0 0 11 5 1 0 0 0 12 4 1 0 0 0 13 11 1 0 0 0 11 10 2 0 0 0 8 9 1 0 0 0 M END > 4029161 > 3.49 > -4.06 > 1 > 17.8 > 0 > 1 > FREE > MFCD03305814 > 866137-10-2 > 3-bromo-5-chloro-2-(1H-pyrrol-1-yl)pyridine $$$$ 4029174 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.5792 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 1.1417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.4750 0.0000 S 0 0 0 0 0 0 0 0 0 2.9417 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 4.2417 0.3333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9417 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 3 2 0 0 0 8 9 2 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 8 1 0 0 0 12 6 1 0 0 0 3 5 1 0 0 0 8 7 1 0 0 0 M END > 4029174 > 3.19 > -3.7 > 0 > 38.9 > 1 > 1 > FREE > MFCD09475492 > 681126-45-4 > 6-bromo-4-methyl-1,3-benzothiazol-2-amine $$$$ 4029187 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 -1.1708 3.8917 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5208 3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 2.3917 0.0000 N 0 0 0 0 0 0 0 0 0 1.4292 3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 3.5167 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7792 2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 3 8 1 0 0 0 4 6 1 0 0 0 5 2 1 0 0 0 6 5 2 0 0 0 7 4 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 4 3 2 0 0 0 M END > 4029187 > 1.16 > -1.8 > 0 > 36.7 > 0 > 2 > FREE > MFCD07367879 > 10386-27-3 > 2-bromoisonicotinonitrile $$$$ 4029203 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 4.1792 3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 2.5958 0.0000 N 0 0 3 0 0 0 0 0 0 3.7417 3.8083 0.0000 N 0 0 3 0 0 0 0 0 0 3.0250 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 3.1958 0.0000 O 0 0 0 0 0 0 0 0 0 3.9667 4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 3.9458 0.0000 N 0 0 0 0 0 0 0 0 0 1.0792 2.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 4 2 0 0 0 8 6 1 0 0 0 9 7 1 0 0 0 10 1 2 0 0 0 11 3 1 0 0 0 12 2 1 0 0 0 13 8 1 0 0 0 14 9 1 0 0 0 4 5 1 0 0 0 9 8 2 0 0 0 M END > 4029203 > 1.46 > -2.32 > 0 > 53.0 > 1 > 1 > FREE > MFCD06618584 > 24786-52-5 > 5-amino-6-bromo-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one $$$$ 4029327 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.0667 1.6458 0.0000 N 0 0 0 0 0 0 0 0 0 1.4167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 1.6458 0.0000 N 0 0 0 0 0 0 0 0 0 2.0667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 1.6458 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 0.1458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 2 1 0 0 0 6 8 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 4 1 0 0 0 6 4 2 0 0 0 M END > 4029327 > 1.04 > -1.46 > 0 > 64.9 > 2 > 1 > FREE > MFCD04113819 > 54903-86-5 > 3-bromo-2,6-pyridinediamine $$$$ 4029341 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0167 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0.3750 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 1.0167 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2750 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 7 1 0 0 0 7 4 2 0 0 0 8 4 1 0 0 0 6 3 2 0 0 0 M END > 4029341 > 1.3 > -1.58 > 0 > 38.9 > 1 > 1 > FREE > MFCD01646115 > 84249-14-9 > 4-bromo-2-pyridinamine $$$$ 4029495 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.8750 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.3750 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 4.1250 1.7750 0.0000 N 0 0 0 0 0 0 0 0 0 3.3750 0.4833 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 3.3750 3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 3 5 2 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 1 1 0 0 0 7 1 2 0 0 0 8 4 2 0 0 0 9 3 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 5 1 0 0 0 3 2 1 0 0 0 M END > 4029495 > 2.47 > -2.99 > 1 > 63.3 > 2 > 2 > FREE > MFCD05975057 > 860787-42-4 > 4-amino-3-bromo-5-methylbenzoic acid $$$$ 4029542 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 0.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 1.4417 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 2.1917 0.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3167 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 9 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 8 2 0 0 0 7 5 2 0 0 0 M END > 4029542 > 1.16 > -1.8 > 0 > 36.7 > 0 > 2 > FREE > MFCD00234143 > 13958-98-0 > 3-bromoisonicotinonitrile $$$$ 4029546 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.6875 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 2.2250 0.0000 S 0 0 0 0 0 0 0 0 0 0.5000 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4375 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 2.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4375 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 5 1 0 0 0 8 10 2 0 0 0 9 4 2 0 0 0 10 5 1 0 0 0 8 9 1 0 0 0 6 3 2 0 0 0 M END > 4029546 > 4.07 > -4.23 > 0 > 0.0 > 0 > 0 > FREE > MFCD06657729 > 1423-61-6 > 7-bromo-1-benzothiophene $$$$ 4029583 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.4667 2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 3.1167 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 3.7667 0.8375 0.0000 N 0 0 0 0 0 0 0 0 0 1.8167 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1750 0.8375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.4167 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 7 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 8 2 0 0 0 8 1 1 0 0 0 9 7 1 0 0 0 10 5 2 0 0 0 11 10 1 0 0 0 4 3 2 0 0 0 11 6 2 0 0 0 M END > 4029583 > 1.08 > -1.65 > 0 > 38.7 > 0 > 3 > FREE > MFCD01105748 > 52333-42-3 > 7-bromopyrido[2,3-b]pyrazine $$$$ 4029597 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 0.7542 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 3.0458 0.0000 C 0 0 3 0 0 0 0 0 0 1.7375 1.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0.5167 1.6833 0.0000 N 0 0 0 0 0 0 0 0 0 1.1292 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 3.6958 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3708 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7458 3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7458 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 1.8792 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8708 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 3.0458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 1 0 0 0 9 8 2 0 0 0 10 8 1 0 0 0 11 2 1 0 0 0 12 7 1 0 0 0 13 14 1 0 0 0 14 10 2 0 0 0 15 9 1 0 0 0 16 13 1 0 0 0 6 4 2 0 0 0 11 12 1 0 0 0 15 13 2 0 0 0 M END > 4029597 > 1.62 > -1.6 > 1 > 40.7 > 2 > 2 > FREE > MFCD09749762 > 7271-11-6 > 4-(4-bromophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine $$$$ 4029599 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 3.5250 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 0.9250 0.0000 N 0 0 0 0 0 0 0 0 0 4.1750 1.2333 0.0000 C 0 0 3 0 0 0 0 0 0 2.8792 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5250 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 5.3625 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 4.9875 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 6.1125 -0.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 7 1 2 0 0 0 8 7 1 0 0 0 9 2 1 0 0 0 10 8 2 0 0 0 11 3 1 0 0 0 12 11 1 0 0 0 10 5 1 0 0 0 9 12 1 0 0 0 M END > 4029599 > 2.8 > -2.23 > 1 > 12.0 > 1 > 1 > HCl > MFCD08456887 > 1171898-22-8 > 2-(3-bromophenyl)pyrrolidine hydrochloride $$$$ 4029668 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.7000 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0750 1.0708 0.0000 N 0 0 3 0 0 0 0 0 0 3.0750 2.3708 0.0000 N 0 0 0 0 0 0 0 0 0 1.9667 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5750 0.5125 0.0000 N 0 0 0 0 0 0 0 0 0 3.8250 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 2.5708 0.0000 N 0 0 0 0 0 0 0 0 0 3.8250 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 4.9500 1.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 11 1 0 0 0 9 4 1 0 0 0 10 9 3 0 0 0 11 3 2 0 0 0 12 8 1 0 0 0 7 5 2 0 0 0 8 6 2 0 0 0 M END > 4029668 > 1.21 > -2.12 > 0 > 54.0 > 0 > 3 > FREE > MFCD00461392 > 352637-44-6 > 6-bromopyrazolo[1,5-a]pyrimidine-3-carbonitrile $$$$ 4029686 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.9917 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 3.4292 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 0.9833 0.0000 S 0 0 0 0 0 0 0 0 0 2.2750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0.3292 -0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 4 2 0 0 0 7 6 1 0 0 0 8 5 2 0 0 0 9 7 2 0 0 0 10 2 1 0 0 0 11 7 1 0 0 0 12 9 1 0 0 0 5 3 1 0 0 0 9 8 1 0 0 0 M END > 4029686 > 3.19 > -3.7 > 0 > 38.9 > 1 > 1 > FREE > MFCD09755111 > 944887-82-5 > 5-bromo-6-methyl-1,3-benzothiazol-2-amine $$$$ 4029826 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.7542 -0.2417 0.0000 N 0 0 3 0 0 0 0 0 0 2.0417 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 2.7542 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 1.4208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3250 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 7 1 0 0 0 7 4 2 0 0 0 8 9 2 0 0 0 9 1 1 0 0 0 10 7 1 0 0 0 11 3 1 0 0 0 5 8 1 0 0 0 3 6 2 0 0 0 M END > 4029826 > 2.56 > -2.93 > 0 > 17.3 > 0 > 1 > FREE > MFCD06496197 > 217435-65-9 > 6-bromo-8-methylimidazo[1,2-a]pyridine $$$$ 4029872 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.3125 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 2.7542 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4667 0.9458 0.0000 N 0 0 3 0 0 0 0 0 0 3.4667 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 1.3208 0.0000 C 0 0 3 0 0 0 0 0 0 2.5167 2.6417 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3667 0.5958 0.0000 F 0 0 0 0 0 0 0 0 0 1.6292 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0.8250 1.4458 0.0000 F 0 0 0 0 0 0 0 0 0 4.0750 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0750 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 5 1 0 0 0 12 4 1 0 0 0 4 5 1 0 0 0 M END > 4029872 > 2.68 > -3.26 > 1 > 17.8 > 0 > 1 > FREE > MFCD04972688 > 721402-02-4 > 4-bromo-1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole $$$$ 4029881 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.5792 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 2.3000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.4750 0.0000 S 0 0 0 0 0 0 0 0 0 2.9417 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.9417 2.5833 0.0000 F 0 0 0 0 0 0 0 0 0 4.2417 0.3333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 4 2 0 0 0 8 6 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 4 5 1 0 0 0 9 7 1 0 0 0 M END > 4029881 > 2.84 > -3.43 > 0 > 38.9 > 1 > 1 > FREE > MFCD02664349 > 383131-45-1 > 6-bromo-4-fluoro-1,3-benzothiazol-2-amine $$$$ 4029891 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.3375 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 2.4708 0.0000 N 0 0 0 0 0 0 0 0 0 3.4917 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 3.4917 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 1.8583 0.0000 C 0 0 3 0 0 0 0 0 0 2.5417 0.5375 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3917 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 4 5 1 0 0 0 M END > 4029891 > 2.92 > -3.18 > 1 > 28.7 > 1 > 1 > FREE > MFCD00127339 > 60061-63-4 > 4-bromo-3-tert-butyl-1H-pyrazole $$$$ 4029939 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.1500 1.8583 0.0000 N 0 0 0 0 0 0 0 0 0 2.9000 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7750 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 4.0250 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0250 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 3.2750 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.9000 0.5583 0.0000 Br 0 0 0 0 0 0 0 0 0 4.0250 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 5.1500 1.8583 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1500 3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 4 2 0 0 0 7 2 1 0 0 0 8 10 1 0 0 0 9 3 1 0 0 0 10 7 2 0 0 0 11 8 1 0 0 0 12 4 1 0 0 0 8 5 2 0 0 0 M END > 4029939 > 2.2 > -2.9 > 1 > 29.1 > 1 > 1 > FREE > MFCD00040851 > 57045-85-9 > N-(2-bromo-4-chlorophenyl)acetamide $$$$ 4030024 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.5917 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 1.8792 2.6833 0.0000 N 0 0 0 0 0 0 0 0 0 2.5917 2.4458 0.0000 N 0 0 3 0 0 0 0 0 0 1.8792 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 3.2042 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1250 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 1.6542 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2042 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.8875 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 3 1 0 0 0 10 6 1 0 0 0 2 5 2 0 0 0 M END > 4030024 > 0.84 > -1.4 > 1 > 34.9 > 0 > 2 > FREE > MFCD04968842 > 925200-47-1 > 1-(4-bromo-1-methyl-1H-pyrazol-5-yl)ethanone $$$$ 4030036 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 3.0292 1.5583 0.0000 N 0 0 3 0 0 0 0 0 0 2.3167 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 1.8792 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0292 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 1.1833 0.0000 C 0 0 3 0 0 0 0 0 0 3.6792 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1917 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 2 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 9 2 1 0 0 0 10 7 2 0 0 0 11 10 1 0 0 0 12 6 1 0 0 0 13 6 1 0 0 0 14 6 1 0 0 0 3 4 1 0 0 0 11 8 2 0 0 0 M END > 4030036 > 3.69 > -4.2 > 1 > 17.3 > 0 > 1 > FREE > MFCD06660407 > 904813-48-5 > 3-bromo-2-tert-butylimidazo[1,2-a]pyridine $$$$ 4030122 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.0792 3.0333 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 4.5292 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3792 3.0333 0.0000 O 0 0 0 0 0 0 0 0 0 1.0792 5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2208 4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2208 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 6 1 0 0 0 12 13 1 0 0 0 13 11 2 0 0 0 4 3 1 0 0 0 12 10 2 0 0 0 M END > 4030122 > 3.53 > -3.95 > 0 > 33.1 > 1 > 2 > FREE > MFCD02315177 > 37778-22-6 > 3-bromo-4-methyl-2-quinolinol $$$$ 4030140 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.9375 1.7333 0.0000 N 0 0 0 0 0 0 0 0 0 1.4917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 3.9500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6000 0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 5 2 0 0 0 8 2 1 0 0 0 9 8 2 0 0 0 10 11 2 0 0 0 11 7 1 0 0 0 12 10 1 0 0 0 4 3 1 0 0 0 6 10 1 0 0 0 M END > 4030140 > 2.9 > -3.31 > 1 > 32.9 > 1 > 1 > FREE > MFCD06738773 > 53590-50-4 > 5-bromo-1H-indole-2-carbaldehyde $$$$ 4030165 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.5292 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 2.8167 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2.2167 1.6333 0.0000 S 0 0 0 0 0 0 0 0 0 1.6042 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 2.1417 0.0000 S 0 0 0 0 0 0 0 0 0 2.5917 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 1.4250 0.0000 Br 0 0 0 0 0 0 0 0 0 5.4625 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 1 2 0 0 0 7 2 2 0 0 0 8 6 1 0 0 0 9 3 2 0 0 0 10 9 1 0 0 0 11 5 1 0 0 0 12 7 1 0 0 0 8 7 1 0 0 0 10 5 2 0 0 0 M END > 4030165 > 3.86 > -4.39 > 1 > 12.9 > 0 > 1 > FREE > MFCD00206629 > 352018-87-2 > 4-(5-bromo-2-thienyl)-2-methyl-1,3-thiazole $$$$ 4030170 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.9542 1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 1.5125 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 2.6667 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7625 1.1833 0.0000 C 0 0 3 0 0 0 0 0 0 3.3167 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 4.6167 1.9333 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3875 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0.3875 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 4 2 0 0 0 7 2 1 0 0 0 8 5 2 0 0 0 9 6 1 0 0 0 10 9 2 0 0 0 11 9 1 0 0 0 12 7 1 0 0 0 13 7 1 0 0 0 3 5 1 0 0 0 10 8 1 0 0 0 M END > 4030170 > 1.78 > -2.48 > 1 > 48.9 > 2 > 2 > FREE > MFCD00457493 > 540516-29-8 > 1-(5-bromo-1H-benzimidazol-2-yl)ethanol $$$$ 4030251 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.9417 1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 2.1917 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 1.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9417 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 4.0667 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 7 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 3 5 1 0 0 0 M END > 4030251 > 2.24 > -2.59 > 1 > 22.1 > 0 > 2 > FREE > MFCD06655940 > 24207-22-5 > 2-bromo-3-methoxy-6-methylpyridine $$$$ 4030306 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.8375 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0.5375 2.3292 0.0000 N 0 0 0 0 0 0 0 0 0 1.1875 1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 1.8375 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 0.4500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7792 1.9542 0.0000 N 0 0 0 0 0 0 0 0 0 3.1292 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 4 2 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 10 7 2 0 0 0 10 6 1 0 0 0 M END > 4030306 > 1.96 > -2.58 > 0 > 49.8 > 1 > 1 > FREE > MFCD00234259 > 72115-09-4 > 5-amino-2-bromobenzonitrile $$$$ 4030426 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 -0.8750 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0.4542 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2083 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 0.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8750 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.4542 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2083 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 -1.4042 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 7 1 0 0 0 6 9 2 0 0 0 7 4 1 0 0 0 8 2 2 0 0 0 9 3 1 0 0 0 10 3 1 0 0 0 6 8 1 0 0 0 M END > 4030426 > 2.06 > -1.12 > 2 > 12.9 > 0 > 1 > HBr > MFCD09910197 > 1171575-53-3 > 2-(2-bromoethyl)-6-methylpyridine hydrobromide $$$$ 4030513 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.4292 1.2625 0.0000 N 0 0 3 0 0 0 0 0 0 2.4292 0.5125 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.5875 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 1.8250 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 4.3375 0.8875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0625 0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 3.3750 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 11 3 1 0 0 0 6 4 1 0 0 0 M END > 4030513 > 1.21 > -1.44 > 2 > 55.1 > 1 > 3 > FREE > MFCD03074362 > 512809-63-1 > (4-bromo-5-methyl-1H-pyrazol-1-yl)acetic acid $$$$ 4030627 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.6167 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 1.8667 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 3.7750 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 2.3583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4917 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 2 2 0 0 0 6 1 2 0 0 0 7 3 2 0 0 0 8 7 1 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 9 2 0 0 0 12 11 1 0 0 0 5 4 1 0 0 0 12 10 2 0 0 0 M END > 4030627 > 2.65 > -3.09 > 1 > 28.7 > 1 > 1 > FREE > MFCD08236774 > 450415-78-8 > 4-(2-bromophenyl)-1H-imidazole $$$$ 4030667 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.5792 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 2.3000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.4750 0.0000 S 0 0 0 0 0 0 0 0 0 2.9417 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.9417 2.5833 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 4 2 0 0 0 8 6 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 4 5 1 0 0 0 9 7 1 0 0 0 M END > 4030667 > 3.19 > -3.7 > 0 > 38.9 > 1 > 1 > FREE > MFCD02664332 > 76996-16-2 > 4-bromo-6-methyl-1,3-benzothiazol-2-amine $$$$ 4030704 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.3042 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 1.2083 0.0000 N 0 0 0 0 0 0 0 0 0 2.3042 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 3.6042 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 2.9542 0.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.2542 2.5583 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 10 1 0 0 0 8 1 1 0 0 0 9 4 2 0 0 0 10 8 2 0 0 0 11 5 2 0 0 0 12 6 1 0 0 0 13 10 1 0 0 0 4 2 1 0 0 0 7 6 2 0 0 0 M END > 4030704 > 2.4 > -3.15 > 0 > 46.2 > 1 > 2 > FREE > MFCD03618553 > 613656-97-6 > 5-bromo-7-chloro-1H-indole-2,3-dione $$$$ 4030728 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.6667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 1.8083 0.0000 N 0 0 0 0 0 0 0 0 0 2.6667 0.8208 0.0000 N 0 0 3 0 0 0 0 0 0 1.5125 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 3.3167 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7625 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 4.7167 0.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3875 0.5458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 9 1 0 0 0 9 6 2 0 0 0 10 4 1 0 0 0 12 10 1 0 0 0 5 4 2 0 0 0 7 8 2 0 0 0 M END > 4030728 > 0.88 > -1.5 > 1 > 30.2 > 0 > 2 > HBr > MFCD00728351 > 125058-21-1 > 2-(bromomethyl)imidazo[1,2-a]pyrimidine hydrobromide $$$$ 4030768 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 1.0917 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 1.7042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 2.9833 0.0000 S 0 0 0 0 0 0 0 0 0 0.4917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 2.0375 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2250 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 3.1625 1.8333 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 3 5 1 0 0 0 M END > 4030768 > 0.36 > -0.92 > 1 > 33.1 > 1 > 2 > HCl > MFCD26959734 > 1609396-56-6 > (2-bromo-1,3-thiazol-4-yl)methanol hydrochloride $$$$ 4030833 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.7625 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 3.2042 0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 3.2042 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.0083 1.2708 0.0000 C 0 0 3 0 0 0 0 0 0 3.9167 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6375 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8875 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 4.5250 2.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0083 2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 1.6375 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 2 2 0 0 0 8 6 2 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 5 7 1 0 0 0 M END > 4030833 > 1.47 > -1.66 > 2 > 55.1 > 1 > 3 > FREE > MFCD04969759 > 51292-42-3 > 2-(4-bromo-1H-pyrazol-1-yl)propanoic acid $$$$ 4030874 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 4.1417 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 4.7917 1.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4917 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 2.8417 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0.8917 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 0.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 10 1 0 0 0 7 4 1 0 0 0 8 5 2 0 0 0 9 2 1 0 0 0 10 11 1 0 0 0 11 9 1 0 0 0 8 2 1 0 0 0 M END > 4030874 > 2.26 > -1.7 > 3 > 35.2 > 1 > 2 > HCl > MFCD12547053 > 663941-79-5 > [2-(4-bromophenoxy)ethyl]amine hydrochloride $$$$ 4030942 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1917 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 3.3167 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 2.1917 0.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5667 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 3 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 9 1 0 0 0 9 7 2 0 0 0 8 5 2 0 0 0 M END > 4030942 > 1.16 > -1.8 > 0 > 36.7 > 0 > 2 > FREE > MFCD00234140 > 20577-26-8 > 2-bromonicotinonitrile $$$$ 4030983 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 1.5375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 1.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0.8250 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 1.5375 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0.5917 2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 2.8375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.8375 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 1.8583 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 9 6 2 0 0 0 10 9 1 0 0 0 11 9 1 0 0 0 2 4 1 0 0 0 10 7 2 0 0 0 M END > 4030983 > 2.24 > -2.66 > 0 > 54.7 > 2 > 1 > FREE > MFCD03426696 > 61272-71-7 > 5-bromo-1H-indazol-3-amine $$$$ 4031107 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.0542 1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 1.8667 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 1.9208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4917 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 9 2 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 4 5 1 0 0 0 12 11 2 0 0 0 M END > 4031107 > 2.48 > -2.96 > 1 > 38.9 > 0 > 3 > FREE > MFCD06795878 > 23432-94-2 > 3-bromo-5-phenyl-1,2,4-oxadiazole $$$$ 4031169 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.8542 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 2.4792 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 4.7292 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 0.1083 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4792 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 6 1 0 0 0 8 5 1 0 0 0 9 4 1 0 0 0 10 1 1 0 0 0 11 12 1 0 0 0 12 10 2 0 0 0 11 3 2 0 0 0 5 7 2 0 0 0 M END > 4031169 > 2.46 > -2.93 > 0 > 38.9 > 1 > 1 > FREE > MFCD01571832 > 53472-18-7 > 5-bromo-8-quinolinamine $$$$ 4031227 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.3667 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 2.7375 0.0000 N 0 0 0 0 0 0 0 0 0 1.9917 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 1.2417 1.4375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2417 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 1.9917 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 4.6167 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 4 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 1 1 0 0 0 11 13 1 0 0 0 12 9 1 0 0 0 13 10 2 0 0 0 11 3 2 0 0 0 7 5 1 0 0 0 M END > 4031227 > 3.23 > -3.7 > 1 > 22.1 > 0 > 2 > FREE > MFCD04966996 > 10522-47-1 > 5-bromo-8-methoxyquinoline $$$$ 4031235 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.9000 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 1.7042 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 3.0250 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 2.6583 0.0000 N 0 0 0 0 0 0 0 0 0 4.1500 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 4.9000 1.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1625 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 10 2 0 0 0 9 5 2 0 0 0 10 6 1 0 0 0 11 8 1 0 0 0 12 1 1 0 0 0 13 1 1 0 0 0 9 8 1 0 0 0 M END > 4031235 > 2.02 > -2.7 > 2 > 43.1 > 1 > 1 > FREE > MFCD07700230 > 850144-81-9 > 2-(4-bromophenyl)-2-methylpropanamide $$$$ 4031252 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.3542 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 2.3542 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 3.6542 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 1.9958 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4042 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 7 2 0 0 0 10 4 1 0 0 0 11 9 1 0 0 0 12 9 1 0 0 0 13 6 1 0 0 0 11 8 2 0 0 0 6 2 2 0 0 0 M END > 4031252 > 3.78 > -4.16 > 0 > 33.1 > 1 > 2 > FREE > MFCD00484433 > 103030-28-0 > 6-bromo-2-methyl-4-quinolinol $$$$ 4031261 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 3.5542 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 1.4583 0.0000 C 0 0 3 0 0 0 0 0 0 2.9042 2.2083 0.0000 Br 0 0 0 0 0 0 0 0 0 5.5042 1.4583 0.0000 N 0 0 0 0 0 0 0 0 0 4.2042 2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 3.5542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 4.8542 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -0.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 8 1 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 7 2 0 0 0 11 10 1 0 0 0 11 9 2 0 0 0 M END > 4031261 > 1.14 > -0.74 > 2 > 46.2 > 2 > 2 > HCl > MFCD05861635 > 849928-37-6 > 2-amino-1-(2-bromophenyl)ethanol hydrochloride $$$$ 4031289 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0500 2.4083 0.0000 N 0 0 0 0 0 0 0 0 0 1.4250 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0.4417 2.8458 0.0000 N 0 0 3 0 0 0 0 0 0 0.6750 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 1.8625 4.1583 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2708 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 7 1 0 0 0 5 2 2 0 0 0 M END > 4031289 > 2.13 > -2.4 > 1 > 17.8 > 0 > 1 > FREE > MFCD02655588 > 519018-28-1 > 4-bromo-1-ethyl-3-methyl-1H-pyrazole $$$$ 4031291 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.5792 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 2.3000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.4750 0.0000 S 0 0 0 0 0 0 0 0 0 2.9417 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.9417 2.5833 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2417 0.3333 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 4 2 0 0 0 8 6 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 4 5 1 0 0 0 9 7 1 0 0 0 M END > 4031291 > 2.84 > -3.43 > 0 > 38.9 > 1 > 1 > FREE > MFCD02664333 > 383131-15-5 > 4-bromo-6-fluoro-1,3-benzothiazol-2-amine $$$$ 4031319 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.6875 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 1.3125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 2.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0.5792 1.1750 0.0000 N 0 0 0 0 0 0 0 0 0 2.4375 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0.5000 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 2.4375 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 2.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 3 2 0 0 0 8 5 1 0 0 0 9 8 2 0 0 0 10 5 1 0 0 0 7 4 1 0 0 0 9 6 1 0 0 0 M END > 4031319 > 0.66 > -1.21 > 0 > 54.5 > 1 > 3 > FREE > MFCD05618111 > 767-69-1 > 6-bromo-9H-purine $$$$ 4031359 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.0417 2.2833 0.0000 N 0 0 3 0 0 0 0 0 0 1.6917 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 1.0417 3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3917 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.3417 2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 2.3417 3.7833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2583 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2583 3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9083 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9083 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 4 2 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 1 1 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 12 10 2 0 0 0 13 12 1 0 0 0 5 3 2 0 0 0 13 11 2 0 0 0 M END > 4031359 > 2.27 > -2.88 > 0 > 22.0 > 0 > 1 > FREE > MFCD00234612 > 941-91-3 > 3-bromo-1-methyl-2(1H)-quinolinone $$$$ 4031391 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 2.5292 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 2.0208 0.0000 N 0 0 3 0 0 0 0 0 0 1.7792 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0.6542 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0.2792 1.3708 0.0000 N 0 0 0 0 0 0 0 0 0 1.4042 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0.2792 2.6708 0.0000 Br 0 0 0 0 0 0 0 0 0 0.6542 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.1625 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 3.8125 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 9 1 0 0 0 6 3 2 0 0 0 7 1 2 0 0 0 8 4 1 0 0 0 9 12 2 0 0 0 10 2 1 0 0 0 11 2 1 0 0 0 12 3 1 0 0 0 13 11 1 0 0 0 14 10 1 0 0 0 14 13 1 0 0 0 4 5 2 0 0 0 M END > 4031391 > 1.04 > -1.95 > 1 > 33.2 > 0 > 2 > FREE > MFCD12198445 > 892548-11-7 > 2-bromo-4-(1-pyrrolidinylcarbonyl)pyridine $$$$ 4031424 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.5792 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 0.6250 0.0000 N 0 0 3 0 0 0 0 0 0 2.3125 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2.6875 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6875 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 3.4375 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.8125 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4375 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5625 1.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 2 0 0 0 8 4 2 0 0 0 9 10 2 0 0 0 10 6 1 0 0 0 11 2 1 0 0 0 12 9 1 0 0 0 5 4 1 0 0 0 8 9 1 0 0 0 M END > 4031424 > 1.86 > -2.44 > 0 > 20.3 > 0 > 1 > FREE > MFCD12755780 > 868066-91-5 > 5-bromo-2-methyl-1-isoindolinone $$$$ 4031465 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.3500 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 1.9750 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.3500 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 1.9750 3.0333 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2250 1.7333 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4750 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 4.2250 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 4.2250 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 4.6000 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 6 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 9 2 1 0 0 0 10 5 1 0 0 0 11 9 2 0 0 0 12 11 1 0 0 0 3 5 2 0 0 0 12 10 2 0 0 0 M END > 4031465 > 3.58 > -4.03 > 0 > 12.9 > 0 > 1 > FREE > MFCD05738886 > 74575-17-0 > 3-bromo-4-chloroquinoline $$$$ 4031533 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 3.2042 0.4250 0.0000 N 0 0 0 0 0 0 0 0 0 3.2792 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 3.3625 1.9208 0.0000 C 0 0 3 0 0 0 0 0 0 2.6125 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.1125 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.4875 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.3625 1.9208 0.0000 Br 0 0 0 0 0 0 0 0 0 4.0917 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 4.4667 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 4 2 0 0 0 7 9 2 0 0 0 8 5 2 0 0 0 9 6 1 0 0 0 10 7 1 0 0 0 11 3 1 0 0 0 12 3 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 13 14 1 0 0 0 8 7 1 0 0 0 M END > 4031533 > 3.89 > -4.61 > 1 > 23.8 > 0 > 1 > FREE > MFCD01536834 > 143328-19-2 > 1-(4-bromophenyl)cyclopentanecarbonitrile $$$$ 4031713 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.5792 1.9333 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.4542 1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 2.3292 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4542 1.2833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3292 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0792 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 5 1 0 0 0 9 3 1 0 0 0 8 6 2 0 0 0 M END > 4031713 > 2.11 > -2.37 > 1 > 24.9 > 1 > 1 > FREE > MFCD08272096 > 84539-30-0 > 5-bromo-N-methyl-2-pyridinamine $$$$ 4031723 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.9375 1.7333 0.0000 N 0 0 0 0 0 0 0 0 0 2.6500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.9500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6000 0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7417 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 9 2 0 0 0 9 7 1 0 0 0 10 8 1 0 0 0 11 3 1 0 0 0 12 11 1 0 0 0 2 4 1 0 0 0 8 6 1 0 0 0 M END > 4031723 > 2.12 > -2.66 > 1 > 36.0 > 2 > 1 > FREE > MFCD08689788 > 53590-48-0 > (5-bromo-1H-indol-2-yl)methanol $$$$ 4031831 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.7000 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 1.2333 0.0000 N 0 0 3 0 0 0 0 0 0 3.1375 2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9500 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 4.4542 2.6583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5750 2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 2.9042 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8250 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 9 1 0 0 0 5 4 2 0 0 0 M END > 4031831 > 2.17 > -2.64 > 2 > 31.2 > 0 > 2 > FREE > MFCD08275077 > 1196-90-3 > methyl 4-bromo-1-methyl-1H-pyrrole-2-carboxylate $$$$ 4031865 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.6917 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 3.3417 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 3.9917 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 2.6917 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 1.4708 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6917 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 1 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 12 5 2 0 0 0 7 3 1 0 0 0 M END > 4031865 > 2.66 > -3.1 > 0 > 38.9 > 1 > 1 > FREE > MFCD04037193 > 65340-75-2 > 8-bromo-4-quinolinamine $$$$ 4031879 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.3042 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.9500 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9500 3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0.6542 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3042 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0.6542 3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 8 1 0 0 0 7 2 1 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 6 3 2 0 0 0 M END > 4031879 > 1.66 > -2.01 > 0 > 53.4 > 2 > 3 > FREE > MFCD00234044 > 96245-97-5 > 3-bromo-2,4-pyridinediol $$$$ 4031887 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.6042 1.9208 0.0000 N 0 0 0 0 0 0 0 0 0 3.2542 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 1.9208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2542 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 5.2000 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 5.2000 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 8 1 0 0 0 8 3 2 0 0 0 9 4 1 0 0 0 10 4 2 0 0 0 11 9 2 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 7 6 2 0 0 0 13 11 1 0 0 0 M END > 4031887 > 3.69 > -4.06 > 1 > 12.9 > 0 > 1 > FREE > MFCD00234691 > 39774-26-0 > 2-bromo-6-phenylpyridine $$$$ 4031937 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.1792 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 1.8583 0.0000 N 0 0 0 0 0 0 0 0 0 1.8042 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9917 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6750 2.9083 0.0000 S 0 0 0 0 0 0 0 0 0 2.9292 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 2.9833 0.0000 N 0 0 0 0 0 0 0 0 0 4.0542 1.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3042 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 3 2 0 0 0 9 7 2 0 0 0 10 4 1 0 0 0 11 7 1 0 0 0 12 6 1 0 0 0 13 8 1 0 0 0 4 2 2 0 0 0 9 8 1 0 0 0 M END > 4031937 > 3.69 > -4.23 > 0 > 38.9 > 1 > 1 > FREE > MFCD02664348 > 383131-43-9 > 6-bromo-4,7-dimethyl-1,3-benzothiazol-2-amine $$$$ 4031944 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.5500 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5500 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 2.5375 0.0000 N 0 0 0 0 0 0 0 0 0 1.9000 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 1.2500 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2500 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 3.2000 3.2917 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2000 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 3.8500 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 3.8500 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 6 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 13 6 1 0 0 0 11 10 2 0 0 0 5 4 2 0 0 0 M END > 4031944 > 3.78 > -4.16 > 0 > 33.1 > 1 > 2 > FREE > MFCD00484434 > 1201-08-7 > 8-bromo-2-methyl-4-quinolinol $$$$ 4032060 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.8667 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 3.3125 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 3.3125 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0250 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.0250 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0.9917 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 4.6292 1.9458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1167 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 6 4 1 0 0 0 M END > 4032060 > 0.94 > -1.1 > 2 > 55.1 > 1 > 3 > FREE > MFCD00159632 > 82231-53-6 > (4-bromo-1H-pyrazol-1-yl)acetic acid $$$$ 4032178 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.6667 2.2375 0.0000 N 0 0 0 0 0 0 0 0 0 2.3792 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 1.4875 0.0000 N 0 0 3 0 0 0 0 0 0 2.8167 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 1.8625 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6125 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 8 1 0 0 0 4 2 2 0 0 0 M END > 4032178 > 2.13 > -2.4 > 1 > 17.8 > 0 > 1 > FREE > MFCD11500994 > 1171667-09-6 > 4-bromo-1-ethyl-5-methyl-1H-pyrazole $$$$ 4032641 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.3750 1.2958 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 1.2958 0.0000 C 0 0 3 0 0 0 0 0 0 3.6750 1.2958 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4292 0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 1.7292 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.3750 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 3 2 0 0 0 10 4 1 0 0 0 7 8 2 0 0 0 M END > 4032641 > 0.86 > -1.41 > 1 > 33.1 > 1 > 2 > FREE > MFCD12198456 > 139163-56-7 > 1-(6-bromo-2-pyridinyl)ethanol $$$$ 4032643 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.7500 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 2.4000 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.4500 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 3.0500 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 0.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.0500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 1.9583 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 3 1 0 0 0 10 8 2 0 0 0 11 8 1 0 0 0 10 6 1 0 0 0 M END > 4032643 > 1.63 > -2.3 > 1 > 43.1 > 1 > 1 > FREE > MFCD00482914 > 188774-55-2 > 5-bromo-2-chlorobenzamide $$$$ 4033093 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0875 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 1.0875 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 1.7125 0.0000 N 0 0 3 0 0 0 0 0 0 1.8000 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 0.8958 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8542 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1083 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 2 4 2 0 0 0 M END > 4033093 > 1.61 > -1.85 > 0 > 17.8 > 0 > 1 > FREE > MFCD09759006 > 5775-86-0 > 4-bromo-1,5-dimethyl-1H-pyrazole $$$$ 4033387 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.3792 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 1.7750 2.8958 0.0000 N 0 0 3 0 0 0 0 0 0 2.1500 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 3.4208 0.0000 O 0 0 0 0 0 0 0 0 0 2.5875 1.1375 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6500 2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 1.7750 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.3625 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 3 1 0 0 0 11 9 1 0 0 0 5 2 2 0 0 0 M END > 4033387 > 1.07 > -1.71 > 2 > 44.1 > 0 > 3 > FREE > MFCD01459850 > 514816-42-3 > methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate $$$$ 4033497 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 3.3667 1.6208 0.0000 N 0 0 3 0 0 0 0 0 0 3.8042 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 1.2458 0.0000 O 0 0 0 0 0 0 0 0 0 2.2417 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 3.5750 0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 1.4917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 2.9125 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8042 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 2 2 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 1 1 0 0 0 11 6 1 0 0 0 12 11 2 0 0 0 13 10 1 0 0 0 14 12 1 0 0 0 5 13 1 0 0 0 8 12 1 0 0 0 M END > 4033497 > 2.8 > -3.46 > 1 > 29.5 > 0 > 2 > FREE > MFCD11054012 > 1060817-68-6 > 3-(2-bromo-4-methylphenyl)-1,3-oxazolidin-2-one $$$$ 4033589 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.8667 1.2000 0.0000 N 0 0 3 0 0 0 0 0 0 2.6167 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 2.9917 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 1.4250 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 1.4250 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 1.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1167 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 2 0 0 0 4 7 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 11 5 1 0 0 0 12 10 1 0 0 0 13 9 1 0 0 0 3 4 1 0 0 0 10 11 2 0 0 0 M END > 4033589 > 0.6 > -1.46 > 1 > 43.6 > 0 > 3 > FREE > MFCD11054014 > 1060817-70-0 > 5-bromo-4-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine $$$$ 4033612 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.4792 1.8958 0.0000 N 0 0 0 0 0 0 0 0 0 1.0375 1.2833 0.0000 N 0 0 3 0 0 0 0 0 0 1.4792 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 0.4708 0.0000 Br 0 0 0 0 0 0 0 0 0 0.2875 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0875 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 3 4 2 0 0 0 M END > 4033612 > 1.87 > -2.07 > 1 > 17.8 > 0 > 1 > FREE > MFCD08235252 > 71229-85-1 > 4-bromo-1-ethyl-1H-pyrazole $$$$ 4033665 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.5917 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 1.8792 2.6833 0.0000 N 0 0 0 0 0 0 0 0 0 2.5917 2.4458 0.0000 N 0 0 3 0 0 0 0 0 0 1.8792 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 3.2042 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1250 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 1.6542 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8875 1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 3.2042 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 3 1 0 0 0 2 5 2 0 0 0 M END > 4033665 > 0.64 > -1.25 > 1 > 55.1 > 1 > 3 > FREE > MFCD00463982 > 84547-84-2 > 4-bromo-1-methyl-1H-pyrazole-5-carboxylic acid $$$$ 4033839 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 1.7500 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 2.4000 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.4500 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 3.0500 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 0.4500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7000 1.9583 0.0000 N 0 0 0 0 0 0 0 0 0 3.0500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 0.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 4 2 0 0 0 9 3 1 0 0 0 10 8 1 0 0 0 11 8 1 0 0 0 11 6 2 0 0 0 M END > 4033839 > -0.16 > -1.94 > 1 > 69.1 > 2 > 1 > HCl > MFCD18434585 > 1211398-47-8 > 5-amino-2-bromobenzamide hydrochloride $$$$ 4033842 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 0.9792 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 1.9625 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 1.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6750 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 3 4 1 0 0 0 M END > 4033842 > 1.48 > -1.74 > 0 > 28.7 > 1 > 1 > FREE > MFCD13811109 > 1049118-07-1 > 4-bromo-2,5-dimethyl-1H-imidazole $$$$ 4033968 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.5875 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 1.1417 1.7958 0.0000 N 0 0 3 0 0 0 0 0 0 2.3000 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 0.9750 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3917 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0.0167 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 4 3 2 0 0 0 M END > 4033968 > 2.4 > -2.74 > 1 > 17.8 > 0 > 1 > FREE > MFCD11054017 > 51108-51-1 > 4-bromo-1-ethyl-3,5-dimethyl-1H-pyrazole $$$$ 4034030 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.7292 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 1.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3375 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 2.1042 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9125 -0.1917 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0500 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 2 5 2 0 0 0 M END > 4034030 > 1.61 > -1.85 > 0 > 17.8 > 0 > 1 > FREE > MFCD00985488 > 5775-82-6 > 4-bromo-1,3-dimethyl-1H-pyrazole $$$$ 4034334 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.9000 1.1333 0.0000 N 0 0 3 0 0 0 0 0 0 2.6500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0.7417 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0.7417 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 3.0250 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 2.4250 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 4.9000 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 7 2 0 0 0 5 8 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 6 2 0 0 0 10 3 1 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 13 12 1 0 0 0 4 5 1 0 0 0 12 10 2 0 0 0 M END > 4034334 > 0.6 > -1.46 > 1 > 43.6 > 0 > 3 > FREE > MFCD12198490 > 1123169-57-2 > 3-bromo-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine $$$$ 4034437 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 1.6667 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 3.6125 2.6833 0.0000 O 0 0 0 0 0 0 0 0 0 2.9667 1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2833 2.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6667 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 3 2 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 10 2 1 0 0 0 11 4 2 0 0 0 12 11 1 0 0 0 13 9 2 0 0 0 14 13 1 0 0 0 14 5 2 0 0 0 12 10 2 0 0 0 M END > 4034437 > 2.82 > -3.43 > 1 > 43.1 > 1 > 1 > FREE > MFCD12198491 > 22531-59-5 > 5-bromo-1-naphthamide $$$$ 4034748 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.6000 1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5208 2.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0.6000 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0.5625 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0.5625 -3.3542 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7042 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5208 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5208 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0250 3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7083 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 9 2 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 6 2 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 2 1 0 0 0 12 2 1 0 0 0 8 4 1 0 0 0 M END > 4034748 > 4.3 > -4.54 > 2 > 9.2 > 0 > 1 > FREE > MFCD00792676 > 60876-70-2 > 1-bromo-4-tert-butoxybenzene $$$$ 4034752 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 -1.4333 -1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1958 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 0.8625 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1958 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 1.0417 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6708 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4333 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6708 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 -1.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 8 2 0 0 0 8 6 1 0 0 0 7 2 1 0 0 0 M END > 4034752 > 1.43 > -0.38 > 1 > 12.9 > 0 > 1 > HBr > MFCD01321314 > 4916-55-6 > 3-(bromomethyl)pyridine hydrobromide $$$$ 4034754 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 -1.9583 0.6583 0.0000 N 0 3 0 0 0 0 0 0 0 -0.7083 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7083 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0833 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 -3.2208 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 1.7667 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5542 2.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0.5292 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 -2.2167 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 1 2 0 0 0 8 10 1 0 0 0 9 3 1 0 0 0 10 4 2 0 0 0 11 8 1 0 0 0 5 8 2 0 0 0 M CHG 2 1 1 6 -1 M END > 4034754 > 2.59 > -3.41 > 0 > 43.1 > 0 > 2 > FREE > MFCD01930221 > 321-23-3 > 4-bromo-2-fluoro-1-nitrobenzene $$$$ 4034835 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.8625 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.8792 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 2.1125 2.2833 0.0000 N 0 0 3 0 0 0 0 0 0 3.0917 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.4875 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 3.5833 0.0000 O 0 0 0 0 0 0 0 0 0 3.8042 1.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.0500 2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 1.6667 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 4.4875 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.9250 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 3 1 0 0 0 11 9 1 0 0 0 12 10 1 0 0 0 2 5 2 0 0 0 M END > 4034835 > 1.6 > -2.27 > 3 > 44.1 > 0 > 3 > FREE > MFCD12827498 > 1185320-26-6 > methyl 4-bromo-1-ethyl-1H-pyrazole-5-carboxylate $$$$ 4034925 Accelrys06182113592D 1 1.00000 0.00000 0 9 10 0 0 0 999 V2000 2.4542 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 3.0667 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 1.1375 0.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0.6375 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 0.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 9 4 1 0 0 0 3 5 1 0 0 0 8 7 1 0 0 0 M END > 4034925 > 1.38 > -1.75 > 1 > 41.6 > 1 > 2 > FREE > MFCD19103366 > 82767-64-4 > 5-bromo-3-cyclopropyl-1H-1,2,4-triazole $$$$ 4034977 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.6125 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 1.2375 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4250 2.6708 0.0000 N 0 0 0 0 0 0 0 0 0 1.1125 2.9833 0.0000 S 0 0 0 0 0 0 0 0 0 0.5042 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3625 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 1.6125 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3625 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 1.4208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2375 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4875 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 6 2 0 0 0 10 5 1 0 0 0 11 7 1 0 0 0 12 9 1 0 0 0 5 3 2 0 0 0 8 7 2 0 0 0 M END > 4034977 > 2.9 > -3.45 > 0 > 25.8 > 0 > 2 > FREE > MFCD00854729 > 61889-26-7 > 3-bromo-4,6-dimethylisothiazolo[5,4-b]pyridine $$$$ 4035003 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.7875 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.2292 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9417 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 2.0375 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.2292 2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 3.9417 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 2.4625 0.0000 S 0 0 0 0 0 0 0 0 0 1.5917 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 0.5375 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 7 1 0 0 0 10 8 1 0 0 0 11 2 1 0 0 0 6 3 2 0 0 0 9 10 2 0 0 0 M END > 4035003 > 3.02 > -3.45 > 1 > 28.7 > 1 > 1 > FREE > MFCD26647573 > 4-bromo-5-(2-thienyl)-1H-pyrazole $$$$ 4035018 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.6250 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 3.3750 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 2.2500 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 3.7500 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 1.7750 0.0000 N 0 0 3 0 0 0 0 0 0 2.6250 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 3.3750 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5000 1.7750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1250 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 3 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 5 1 0 0 0 7 4 1 0 0 0 M END > 4035018 > 1.18 > -1.69 > 1 > 29.0 > 0 > 2 > FREE > MFCD11223476 > 14959-33-2 > 6-bromo-N,N-dimethyl-3-pyridazinamine $$$$ 4035052 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.6167 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 1.9958 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 2.2250 0.0000 N 0 0 0 0 0 0 0 0 0 3.7667 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 2.2708 0.0000 N 0 0 0 0 0 0 0 0 0 2.8292 0.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7417 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 2 1 0 0 0 9 7 2 0 0 0 10 6 2 0 0 0 11 12 2 0 0 0 12 10 1 0 0 0 5 3 2 0 0 0 11 9 1 0 0 0 M END > 4035052 > 1.94 > -2.49 > 1 > 41.6 > 1 > 2 > FREE > MFCD14657914 > 166196-52-7 > 2-(4-bromo-1H-pyrazol-5-yl)pyridine $$$$ 4035065 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.7750 2.1708 0.0000 N 0 0 0 0 0 0 0 0 0 2.3375 1.5708 0.0000 N 0 0 3 0 0 0 0 0 0 2.7750 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0.4625 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.2125 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0.0875 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 4.0917 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0875 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 2 1 0 0 0 9 6 2 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 4 3 2 0 0 0 M END > 4035065 > 0.38 > -1.11 > 3 > 60.9 > 1 > 2 > FREE > MFCD12030835 > 1177349-02-8 > 3-(4-bromo-1H-pyrazol-1-yl)propanamide $$$$ 4035089 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 2.9292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3292 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 1.9542 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7167 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3292 2.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6500 1.3583 0.0000 C 0 0 3 0 0 0 0 0 0 1.0042 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.8042 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 4.9500 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 10 7 1 0 0 0 5 4 2 0 0 0 M END > 4035089 > 2.79 > -3.07 > 1 > 28.7 > 1 > 1 > HCl > MFCD26959423 > 60061-69-0 > 4-bromo-5-isopropyl-3-methyl-1H-pyrazole hydrochloride $$$$ 4035104 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1417 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 3.3542 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 2.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0.8750 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 4.0750 1.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2750 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 5 2 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 3 6 1 0 0 0 M END > 4035104 > 0.88 > -1.46 > 1 > 56.0 > 1 > 2 > FREE > MFCD11870082 > 848501-94-0 > 2-bromo-1,3-thiazole-4-carboxamide $$$$ 4035112 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 4.2042 0.3750 0.0000 N 0 0 3 0 0 0 0 0 0 3.6000 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 3.9750 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 3.2250 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 4.9167 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 5.4792 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 5.3250 -0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 6.1917 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 2.7875 -0.9417 0.0000 Br 0 0 0 0 0 0 0 0 0 6.7500 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 7 1 0 0 0 10 4 1 0 0 0 11 9 1 0 0 0 4 6 1 0 0 0 M END > 4035112 > 0.44 > -1.17 > 2 > 46.9 > 1 > 2 > FREE > MFCD12819524 > 1179904-89-2 > 2-(4-bromo-1H-pyrazol-1-yl)-N-methylacetamide $$$$ 4035115 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.0542 1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 3.7667 0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 1.8667 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 4.3750 1.9208 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7417 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 9 7 2 0 0 0 10 6 2 0 0 0 11 12 2 0 0 0 12 10 1 0 0 0 4 5 1 0 0 0 11 9 1 0 0 0 M END > 4035115 > 1.56 > -2.18 > 1 > 54.5 > 1 > 3 > FREE > MFCD13188572 > 219508-87-9 > 2-(3-bromo-1H-1,2,4-triazol-5-yl)pyridine $$$$ 4035137 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.1000 1.0750 0.0000 N 0 0 0 0 0 0 0 0 0 2.4917 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 3.4750 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 1.7792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6250 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 4.4167 0.8625 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2167 0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0.5042 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 4 5 1 0 0 0 M END > 4035137 > 0.34 > -0.99 > 2 > 67.9 > 1 > 4 > FREE > MFCD13188574 > 704911-47-7 > methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate $$$$ 4035171 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.9875 1.8750 0.0000 N 0 0 3 0 0 0 0 0 0 3.5917 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 3.2167 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 1.9125 0.0000 Br 0 0 0 0 0 0 0 0 0 3.9667 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 9 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 6 8 1 0 0 0 M END > 4035171 > 0.34 > -0.89 > 2 > 20.3 > 0 > 1 > FREE > MFCD09804536 > 117018-99-2 > 1-(2-bromoethyl)-2-pyrrolidinone $$$$ 4035180 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.6917 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 1.1583 0.0000 N 0 0 3 0 0 0 0 0 0 2.4042 1.5333 0.0000 N 0 0 0 0 0 0 0 0 0 1.6917 0.5583 0.0000 N 0 0 0 0 0 0 0 0 0 2.4042 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 1.1583 0.0000 C 0 0 3 0 0 0 0 0 0 1.4625 2.4833 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1292 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 5 4 2 0 0 0 M END > 4035180 > 1.47 > -1.84 > 1 > 30.7 > 0 > 2 > FREE > MFCD19982710 > 111340-37-5 > 5-bromo-1-isopropyl-1H-1,2,4-triazole $$$$ 4035185 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 3.1042 1.1083 0.0000 N 0 0 0 0 0 0 0 0 0 2.5000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 3.7125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 3.4792 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 1.7875 0.9000 0.0000 S 0 0 0 0 0 0 0 0 0 4.4292 0.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2292 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 8 1 0 0 0 4 5 1 0 0 0 M END > 4035185 > 2.36 > -2.73 > 2 > 41.6 > 1 > 2 > FREE > MFCD13188577 > 1209935-35-2 > 5-bromo-3-(ethylthio)-1H-1,2,4-triazole $$$$ 4035206 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.4292 1.8375 0.0000 N 0 0 3 0 0 0 0 0 0 2.4292 1.0875 0.0000 N 0 0 0 0 0 0 0 0 0 3.5792 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0.4542 1.6708 0.0000 N 0 0 0 0 0 0 0 0 0 1.1375 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 1.8250 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 1.4625 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3750 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 3.3750 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 7 3 0 0 0 7 8 1 0 0 0 8 1 1 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 11 5 1 0 0 0 3 5 1 0 0 0 M END > 4035206 > 1.2 > -2.06 > 1 > 41.6 > 0 > 2 > FREE > MFCD00084904 > 175137-59-4 > (4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile $$$$ 4035216 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0917 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 1.7042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 2.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 2.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0.4917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 2.0375 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2250 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 4 3 1 0 0 0 M END > 4035216 > 1.47 > -1.74 > 1 > 41.6 > 1 > 2 > FREE > MFCD12827510 > 15777-58-9 > 3-bromo-5-ethyl-1H-1,2,4-triazole $$$$ 4035217 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.2917 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 3.4500 2.0708 0.0000 N 0 0 0 0 0 0 0 0 0 2.7375 2.3000 0.0000 N 0 0 0 0 0 0 0 0 0 3.4500 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0.0417 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 2.5042 0.3708 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4167 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 10 1 0 0 0 8 2 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 11 6 2 0 0 0 12 6 1 0 0 0 5 3 2 0 0 0 9 7 2 0 0 0 M END > 4035217 > 1.73 > -2.31 > 1 > 41.6 > 1 > 2 > FREE > MFCD14657915 > 166196-54-9 > 4-(4-bromo-1H-pyrazol-5-yl)pyridine $$$$ 4035239 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.9000 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 2.3417 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2.3417 2.3708 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 2.1333 0.0000 N 0 0 3 0 0 0 0 0 0 1.1500 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7750 2.4083 0.0000 O 0 0 0 0 0 0 0 0 0 2.1042 0.4375 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7750 1.1083 0.0000 O 0 0 0 0 0 0 0 0 0 3.6625 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 5 4 1 0 0 0 M END > 4035239 > 0.64 > -1.25 > 1 > 55.1 > 1 > 3 > FREE > MFCD00463988 > 84547-86-4 > 4-bromo-1-methyl-1H-pyrazole-3-carboxylic acid $$$$ 4035328 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 2.1000 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 1.4917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.7250 0.4125 0.0000 N 0 0 3 0 0 0 0 0 0 2.4750 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 2.7042 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 1.3583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2792 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 4 3 1 0 0 0 M END > 4035328 > 0.63 > -0.92 > 0 > 30.7 > 0 > 2 > FREE > MFCD11109756 > 16681-72-4 > 5-bromo-1-methyl-1H-1,2,4-triazole $$$$ 4035332 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.0875 1.8458 0.0000 N 0 0 0 0 0 0 0 0 0 1.6917 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.7125 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 2.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2333 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 4 3 1 0 0 0 M END > 4035332 > 0.94 > -1.18 > 0 > 41.6 > 1 > 2 > FREE > MFCD13188583 > 26557-90-4 > 3-bromo-5-methyl-1H-1,2,4-triazole $$$$ 4035350 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.5625 1.7750 0.0000 N 0 0 3 0 0 0 0 0 0 2.5625 1.0250 0.0000 N 0 0 0 0 0 0 0 0 0 3.2750 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 4.4667 1.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 0.6667 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 1.1917 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 3.5042 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 7 2 0 0 0 10 7 1 0 0 0 11 3 1 0 0 0 12 5 1 0 0 0 5 4 1 0 0 0 M END > 4035350 > 0.72 > -1.5 > 2 > 60.9 > 1 > 2 > FREE > MFCD00297284 > 1005668-21-2 > 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetamide $$$$ 4035359 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 3.1500 1.6583 0.0000 N 0 0 3 0 0 0 0 0 0 3.5917 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 4.3042 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.2750 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 2.0250 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 4.9125 2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9000 0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0.9000 1.6583 0.0000 N 0 0 0 0 0 0 0 0 0 3.3625 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 4.9125 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 8 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 3 1 0 0 0 10 6 2 0 0 0 11 6 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 5 3 1 0 0 0 M END > 4035359 > 0.91 > -1.78 > 3 > 60.9 > 1 > 2 > FREE > MFCD12030832 > 1177284-74-0 > 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanamide $$$$ 4035399 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1417 1.6625 0.0000 N 0 0 0 0 0 0 0 0 0 1.3917 1.6625 0.0000 N 0 0 0 0 0 0 0 0 0 2.5167 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0.2667 1.0125 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1417 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 1.3917 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.6417 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 5 1 0 0 0 8 4 1 0 0 0 M END > 4035399 > 1.17 > -1.57 > 1 > 37.8 > 1 > 2 > FREE > MFCD13188585 > 1208657-07-1 > 6-bromo-N-methyl-3-pyridazinamine $$$$ 4035405 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 3.0000 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 2.2500 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 3.3750 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 -0.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0000 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 3 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 4 7 1 0 0 0 M END > 4035405 > 0.98 > -1.31 > 0 > 46.0 > 1 > 3 > FREE > MFCD11223475 > 51355-94-3 > 6-bromo-3-pyridazinol $$$$ 4035425 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.5667 1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 1.9625 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 3.1750 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 1.2500 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 3.8875 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8417 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0.5875 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 3 5 1 0 0 0 M END > 4035425 > 2.26 > -2.62 > 1 > 41.6 > 1 > 2 > FREE > MFCD13188587 > 146858-36-8 > 5-bromo-3-tert-butyl-1H-1,2,4-triazole $$$$ 4035465 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3500 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.7417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 1.9750 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 1.0292 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 5 4 1 0 0 0 M END > 4035465 > 1.87 > -2.18 > 1 > 41.6 > 1 > 2 > FREE > MFCD12197751 > 141831-72-3 > 3-bromo-5-isopropyl-1H-1,2,4-triazole $$$$ 4035476 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.1250 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 0.7333 0.0000 S 0 0 0 0 0 0 0 0 0 1.8375 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8375 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 1.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4417 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 3 5 1 0 0 0 M END > 4035476 > 2.35 > -2.61 > 0 > 12.9 > 0 > 1 > FREE > MFCD11501629 > 29947-24-8 > 2-bromo-4,5-dimethyl-1,3-thiazole $$$$ 4035556 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 2.4042 1.1375 0.0000 N 0 0 0 0 0 0 0 0 0 1.8000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0125 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 2.7792 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 1.0875 0.9333 0.0000 S 0 0 0 0 0 0 0 0 0 3.7250 0.9333 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5292 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 4 5 1 0 0 0 M END > 4035556 > 1.83 > -2.18 > 1 > 41.6 > 1 > 2 > FREE > MFCD13188591 > 15777-62-5 > 5-bromo-3-(methylthio)-1H-1,2,4-triazole $$$$ 4035563 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 3.6667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 1.2208 0.0000 S 0 0 0 0 0 0 0 0 0 4.3792 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 4.9375 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 1.1792 0.5083 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7375 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 3 2 0 0 0 8 3 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 11 8 1 0 0 0 5 6 2 0 0 0 M END > 4035563 > 2.62 > -3.15 > 3 > 26.3 > 0 > 2 > FREE > MFCD09834150 > 108499-32-7 > methyl 5-(bromomethyl)-2-thiophenecarboxylate $$$$ 4035781 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 2.8292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 4.1292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 4.1292 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 2.1875 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 2.8292 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 5.4292 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5375 1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 4.7792 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 5.4292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0042 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0.9625 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 1 2 0 0 0 8 10 1 0 0 0 9 6 1 0 0 0 10 5 2 0 0 0 11 4 1 0 0 0 12 8 1 0 0 0 13 9 1 0 0 0 14 9 1 0 0 0 15 9 1 0 0 0 8 11 2 0 0 0 M END > 4035781 > 2.2 > -3.08 > 3 > 64.1 > 1 > 4 > FREE > MFCD13188600 > 883231-23-0 > tert-butyl (5-bromo-2-pyrimidinyl)carbamate $$$$ 4035824 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.1042 1.8958 0.0000 N 0 0 0 0 0 0 0 0 0 1.7125 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 3.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0.5000 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7292 3.0458 0.0000 N 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2125 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 2.6083 0.0000 C 0 0 3 0 0 0 0 0 0 -1.4833 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 8 1 0 0 0 5 3 1 0 0 0 M END > 4035824 > 2.4 > -2.74 > 2 > 41.6 > 1 > 2 > FREE > MFCD12827518 > 141831-73-4 > 3-bromo-5-isobutyl-1H-1,2,4-triazole $$$$ 4035901 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.1042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 2.7292 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 3.7125 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 1.9125 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7792 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 4.4250 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 1.2250 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0.5125 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 5 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 10 9 1 0 0 0 3 4 1 0 0 0 M END > 4035901 > 1.38 > -1.87 > 2 > 37.9 > 1 > 2 > FREE > MFCD13188608 > 1287752-78-6 > 4-bromo-5-(methoxymethyl)-3-methyl-1H-pyrazole $$$$ 4036004 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.0875 1.8458 0.0000 N 0 0 0 0 0 0 0 0 0 1.6917 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 2.9958 0.0000 O 0 0 0 0 0 0 0 0 0 2.4042 2.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2333 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 5 3 1 0 0 0 M END > 4036004 > 0.65 > -0.94 > 0 > 38.9 > 0 > 3 > FREE > MFCD26938058 > 960053-90-1 > 5-bromo-3-methyl-1,2,4-oxadiazole $$$$ 4036005 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.6667 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 2.3167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 2.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9667 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 3.6167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 5 1 0 0 0 8 9 1 0 0 0 9 3 2 0 0 0 10 3 1 0 0 0 11 7 2 0 0 0 12 7 1 0 0 0 11 6 1 0 0 0 4 8 2 0 0 0 M END > 4036005 > 3.48 > -3.79 > 0 > 12.9 > 0 > 1 > FREE > MFCD11505108 > 1070879-23-0 > 4-bromo-6-methylquinoline $$$$ 4036026 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 2.9125 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 1.0458 0.0000 N 0 0 0 0 0 0 0 0 0 2.9125 3.2458 0.0000 C 0 0 3 0 0 0 0 0 0 2.7875 0.7458 0.0000 S 0 0 0 0 0 0 0 0 0 2.1792 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 4.0375 1.2958 0.0000 N 0 0 0 0 0 0 0 0 0 4.0375 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 4.4125 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 3.4417 3.7750 0.0000 F 0 0 0 0 0 0 0 0 0 2.4292 3.8208 0.0000 F 0 0 0 0 0 0 0 0 0 2.3000 2.8208 0.0000 F 0 0 0 0 0 0 0 0 0 1.6167 2.2958 0.0000 Br 0 0 0 0 0 0 0 0 0 5.1625 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 7 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 10 9 1 0 0 0 11 5 1 0 0 0 12 5 1 0 0 0 13 5 1 0 0 0 14 7 1 0 0 0 15 10 1 0 0 0 6 4 1 0 0 0 8 10 2 0 0 0 M END > 4036026 > 3.35 > -4.23 > 1 > 25.8 > 0 > 2 > FREE > MFCD00470227 > 296797-19-8 > 3-bromo-6-methyl-4-(trifluoromethyl)isothiazolo[5,4-b]pyridine $$$$ 4036054 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.0542 1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 1.8667 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 1.9208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4917 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 9 2 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 5 4 1 0 0 0 12 11 2 0 0 0 M END > 4036054 > 2.77 > -3.2 > 1 > 41.6 > 1 > 2 > FREE > MFCD13188619 > 15777-59-0 > 3-bromo-5-phenyl-1H-1,2,4-triazole $$$$ 4036058 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 2.9167 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 2.3125 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2.5417 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 3.5250 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.2917 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 1.6000 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 4.2375 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5917 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 10 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 3 5 1 0 0 0 9 8 1 0 0 0 M END > 4036058 > 1.94 > -2.33 > 1 > 41.6 > 1 > 2 > FREE > MFCD13188620 > 1199215-81-0 > 5-bromo-3-cyclobutyl-1H-1,2,4-triazole $$$$ 4036062 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.0667 1.6458 0.0000 N 0 0 0 0 0 0 0 0 0 1.4167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 1.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7667 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 6 2 0 0 0 6 3 1 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 4 5 1 0 0 0 M END > 4036062 > 2.54 > -2.73 > 0 > 12.9 > 0 > 1 > FREE > MFCD11869959 > 99132-28-2 > 6-bromo-2,3-dimethylpyridine $$$$ 4036095 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.5917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.0375 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 3.0375 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 1.8417 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 2.8042 2.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4667 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 4.3542 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 4 1 0 0 0 11 9 1 0 0 0 4 5 1 0 0 0 M END > 4036095 > 1.08 > -1.73 > 2 > 52.3 > 0 > 4 > FREE > MFCD12028409 > 850832-54-1 > methyl 4-bromo-5-methyl-3-isoxazolecarboxylate $$$$ 4036126 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.6375 1.6375 0.0000 N 0 0 3 0 0 0 0 0 0 3.0750 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 3.7917 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0750 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 4.3917 2.4583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8875 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 4.3917 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7625 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 1.5125 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 11 1 0 0 0 11 7 1 0 0 0 5 3 1 0 0 0 M END > 4036126 > 1.26 > -0.86 > 2 > 43.8 > 1 > 2 > FREE > MFCD04968764 > 562815-07-0 > 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethanamine $$$$ 4036169 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.8375 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 1.4625 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.6500 0.0000 N 0 0 3 0 0 0 0 0 0 2.2125 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 0.8833 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1542 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 5 2 2 0 0 0 M END > 4036169 > 1.34 > -1.52 > 0 > 17.8 > 0 > 1 > FREE > MFCD11110668 > 151049-87-5 > 3-bromo-1-methyl-1H-pyrazole $$$$ 4036251 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.3042 1.7833 0.0000 N 0 0 0 0 0 0 0 0 0 2.9125 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 2.9333 0.0000 N 0 0 0 0 0 0 0 0 0 1.7000 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 2.9333 0.0000 N 0 0 0 0 0 0 0 0 0 3.6292 1.9875 0.0000 C 0 0 3 0 0 0 0 0 0 0.9875 1.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8542 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 11 9 1 0 0 0 3 5 1 0 0 0 10 11 1 0 0 0 M END > 4036251 > 2.5 > -2.91 > 1 > 41.6 > 1 > 2 > FREE > MFCD13188624 > 1210976-47-8 > 5-bromo-3-cyclopentyl-1H-1,2,4-triazole $$$$ 4036273 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.1042 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 3.8167 0.9375 0.0000 C 0 0 3 0 0 0 0 0 0 1.8917 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 2.1250 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 4.2250 0.3083 0.0000 F 0 0 0 0 0 0 0 0 0 4.4792 1.2875 0.0000 F 0 0 0 0 0 0 0 0 0 3.5250 1.6250 0.0000 F 0 0 0 0 0 0 0 0 0 1.1792 0.9375 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 3 1 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 6 4 2 0 0 0 M END > 4036273 > 1.65 > -2.18 > 1 > 41.6 > 1 > 2 > FREE > MFCD12827526 > 1185320-36-8 > 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole $$$$ 4036383 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 1.6917 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 1.1583 0.0000 N 0 0 3 0 0 0 0 0 0 2.4042 1.5333 0.0000 N 0 0 0 0 0 0 0 0 0 2.4042 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 1.1583 0.0000 C 0 0 3 0 0 0 0 0 0 1.4625 2.4833 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1292 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 0.5083 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 4 5 2 0 0 0 M END > 4036383 > 1.72 > -2.05 > 1 > 17.8 > 0 > 1 > HCl > MFCD26959531 > 1609396-67-9 > 2-bromo-1-isopropyl-1H-imidazole hydrochloride $$$$ 4036400 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0917 1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 1.6917 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0.4792 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 1.4667 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 2.4042 2.0458 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2333 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7875 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5000 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 5 1 0 0 0 M END > 4036400 > 0.45 > -0.98 > 2 > 50.8 > 1 > 3 > FREE > MFCD13188628 > 1210892-10-6 > 5-bromo-3-(methoxymethyl)-1H-1,2,4-triazole $$$$ 4036526 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.3292 1.5208 0.0000 N 0 0 0 0 0 0 0 0 0 1.3292 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 0.3958 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9792 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 5 4 2 0 0 0 M END > 4036526 > 2.59 > -2.77 > 0 > 12.9 > 0 > 1 > FREE > MFCD00082591 > 4926-26-5 > 2-bromo-4,6-dimethylpyridine $$$$ 4036708 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 0.2917 -0.3167 0.0000 N 0 0 3 0 0 0 0 0 0 3.1500 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 0.9208 0.0000 N 0 0 0 0 0 0 0 0 0 3.1500 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4250 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 0.5083 0.0000 C 0 0 3 0 0 0 0 0 0 1.0000 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0.2917 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1375 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5750 0.5083 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8625 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 9 1 0 0 0 7 10 1 0 0 0 8 7 1 0 0 0 9 1 1 0 0 0 10 1 1 0 0 0 11 5 1 0 0 0 12 13 1 0 0 0 13 2 1 0 0 0 14 11 1 0 0 0 15 11 2 0 0 0 16 15 1 0 0 0 17 14 2 0 0 0 18 16 2 0 0 0 6 8 1 0 0 0 17 18 1 0 0 0 M END > 4036708 > 1.52 > -2.77 > 4 > 32.3 > 1 > 2 > FREE > MFCD16493946 > 209223-86-9 > N-(1-benzylpiperidin-4-yl)-2-bromoacetamide $$$$ 4036734 Accelrys06182113592D 1 1.00000 0.00000 0 13 12 0 0 0 999 V2000 6.6542 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 -5.5917 0.0000 N 0 0 0 0 0 0 0 0 0 3.8000 -6.0042 0.0000 N 0 0 0 0 0 0 0 0 0 6.6625 -6.8292 0.0000 O 0 0 0 0 0 0 0 0 0 4.5125 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 8.0917 -6.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 7.3667 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0875 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0875 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.8000 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 8.9125 -6.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 2 0 0 0 4 1 2 0 0 0 5 6 1 0 0 0 6 2 1 0 0 0 7 8 1 0 0 0 8 1 1 0 0 0 9 3 1 0 0 0 10 5 1 0 0 0 11 12 1 0 0 0 12 10 2 0 0 0 11 9 2 0 0 0 M END > 4036734 > 0.21 > -1.06 > 3 > 42.0 > 1 > 2 > HCl > MFCD28122924 > 1638221-28-9 > 2-bromo-N-(2-pyridinylmethyl)acetamide hydrochloride $$$$ 4036822 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 -1.1958 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2000 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2083 3.0625 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4833 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4833 0.1708 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6208 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3333 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0500 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1958 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0458 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3333 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7708 2.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.9083 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 3 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 12 1 0 0 0 11 7 2 0 0 0 12 9 2 0 0 0 13 8 1 0 0 0 14 10 1 0 0 0 15 2 2 0 0 0 16 5 1 0 0 0 15 11 1 0 0 0 13 10 2 0 0 0 M END > 4036822 > 3.67 > -4.59 > 1 > 36.7 > 0 > 2 > FREE > MFCD14702880 > 881423-31-0 > 4-(4-bromophenyl)-2-methylnicotinonitrile $$$$ 4037329 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 7.5500 -3.5417 0.0000 N 0 0 0 0 0 0 0 0 0 8.2250 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 8.2292 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 7.1292 -2.9625 0.0000 C 0 0 3 0 0 0 0 0 0 7.5542 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 8.8417 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 8.8417 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 9.4542 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 9.4542 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 10.0667 -2.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 10.7667 -3.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 6.4250 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.7750 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 3 2 0 0 0 7 2 2 0 0 0 8 9 2 0 0 0 9 7 1 0 0 0 10 8 1 0 0 0 12 4 1 0 0 0 13 4 1 0 0 0 3 5 1 0 0 0 6 8 1 0 0 0 M END > 4037329 > 3.98 > -4.25 > 0 > 12.0 > 1 > 0 > HCl > MFCD28891802 > 2230913-73-0 > 5-bromo-2,2-dimethylindoline hydrochloride $$$$ 4037418 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 8.1667 -2.1292 0.0000 N 0 0 3 0 0 0 0 0 0 7.7167 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 8.1042 -0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 8.8292 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 8.7917 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 7.0167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 9.4250 -2.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 7.9875 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 6.6292 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 6.7000 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.9917 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 5.9250 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6042 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 6 2 0 0 0 10 6 1 0 0 0 11 10 2 0 0 0 12 9 1 0 0 0 13 11 1 0 0 0 3 5 1 0 0 0 13 12 2 0 0 0 M END > 4037418 > 2.98 > -3.48 > 1 > 17.8 > 0 > 1 > FREE > MFCD16987784 > 71045-44-8 > 5-bromo-1-methyl-2-phenyl-1H-imidazole $$$$ 4037553 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.5167 0.7333 0.0000 S 0 0 3 0 0 0 0 0 0 3.2625 0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 2.7792 1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 1.8667 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2250 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 -0.0750 0.7333 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8667 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0.5750 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 1.2250 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 9 1 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 6 10 1 0 0 0 M END > 4037553 > 0.1 > -0.94 > 1 > 34.1 > 0 > 2 > FREE > MFCD16556115 > 1227465-51-1 > 3-(bromomethyl)tetrahydro-2H-thiopyran 1,1-dioxide $$$$ 4037569 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.3750 1.2958 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 1.2958 0.0000 C 0 0 3 0 0 0 0 0 0 3.6750 1.2958 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7292 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.3750 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.0250 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 8 2 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 4 1 0 0 0 7 6 1 0 0 0 M END > 4037569 > 3.02 > -3.24 > 1 > 12.9 > 0 > 1 > FREE > MFCD11223220 > 1037223-35-0 > 2-bromo-6-isopropylpyridine $$$$ 4037793 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 7.6917 -3.0042 0.0000 N 0 0 3 0 0 0 0 0 0 7.0750 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 7.6917 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.3667 -3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 8.3625 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 8.7792 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.4625 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4625 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 7.0750 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0750 -4.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 4 2 0 0 0 7 2 2 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 10 2 1 0 0 0 5 6 1 0 0 0 8 7 1 0 0 0 M END > 4037793 > 2.56 > -2.82 > 0 > 17.3 > 0 > 1 > FREE > MFCD06739220 > 885275-75-2 > 7-bromopyrazolo[1,5-a]pyridine $$$$ 4037918 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 6.6792 -3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 6.0667 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2917 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 6.6792 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 7.2917 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.4542 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 7.9042 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 5.4542 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 -3.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 5 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 3 2 0 0 0 9 6 2 0 0 0 10 7 1 0 0 0 11 10 2 0 0 0 12 10 1 0 0 0 6 4 1 0 0 0 9 11 1 0 0 0 M END > 4037918 > 1.82 > -2.39 > 0 > 32.9 > 1 > 1 > FREE > MFCD09743441 > 99465-10-8 > 7-bromo-2(1H)-quinolinone $$$$ 4038340 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 10.5292 -4.9042 0.0000 C 0 0 3 0 0 0 0 0 0 9.5292 -5.7167 0.0000 O 0 0 0 0 0 0 0 0 0 9.5250 -4.1167 0.0000 O 0 0 0 0 0 0 0 0 0 10.2250 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 10.2167 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 11.5917 -5.5125 0.0000 Br 0 0 0 0 0 0 0 0 0 11.2375 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 8.9750 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 8.9750 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 9 8 1 0 0 0 M END > 4038340 > 0.31 > -0.89 > 1 > 18.5 > 0 > 2 > FREE > MFCD22394049 > 1849266-44-9 > 6-(bromomethyl)-1,4-dioxepane $$$$ 4038437 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 5.7750 -3.6542 0.0000 C 0 0 3 0 0 0 0 0 0 5.4167 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 6.1292 -4.2667 0.0000 C 0 0 3 0 0 0 0 0 0 5.4167 -3.0375 0.0000 F 0 0 0 0 0 0 0 0 0 6.1250 -3.0375 0.0000 F 0 0 0 0 0 0 0 0 0 6.7417 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 7.9667 -4.6167 0.0000 Br 0 0 0 0 0 0 0 0 0 7.3542 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 2 3 1 0 0 0 M END > 4038437 > 1.96 > -2.97 > 2 > 0.0 > 0 > 0 > FREE > MFCD18250119 > 1260664-73-0 > 2-(2-bromoethyl)-1,1-difluorocyclopropane $$$$ 4038642 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 5.0250 -10.2875 0.0000 C 0 0 3 0 0 0 0 0 0 5.3792 -10.9000 0.0000 C 0 0 3 0 0 0 0 0 0 4.6667 -10.9000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6667 -9.6667 0.0000 F 0 0 0 0 0 0 0 0 0 5.3750 -9.6667 0.0000 F 0 0 0 0 0 0 0 0 0 5.9917 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 6.6042 -10.8917 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 2 3 1 0 0 0 M END > 4038642 > 1.44 > -2.42 > 1 > 0.0 > 0 > 0 > FREE > MFCD06797749 > 77613-65-1 > 2-(bromomethyl)-1,1-difluorocyclopropane $$$$ 4038663 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0042 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 4.2042 1.1708 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6125 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2167 1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 1.2375 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 7 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 4 8 1 0 0 0 M END > 4038663 > 1.43 > -1.73 > 2 > 9.2 > 0 > 1 > FREE > MFCD17078851 > 1229624-12-7 > 3-(2-bromoethyl)tetrahydrofuran $$$$ 4038819 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 3.3167 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 -4.4375 0.0000 N 0 0 3 0 0 0 0 0 0 3.9917 -4.6542 0.0000 N 0 0 0 0 0 0 0 0 0 3.9875 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.4042 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2042 -2.8292 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 4 1 0 0 0 5 3 2 0 0 0 7 9 2 0 0 0 M END > 4038819 > 2.56 > -2.83 > 0 > 17.3 > 0 > 1 > FREE > MFCD06661764 > 5910-12-3 > 3-bromopyrazolo[1,5-a]pyridine $$$$ 4038940 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.2542 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.9833 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5000 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 1.0417 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0417 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 9 4 2 0 0 0 10 3 2 0 0 0 11 12 2 0 0 0 12 10 1 0 0 0 6 5 2 0 0 0 11 9 1 0 0 0 M END > 4038940 > 3.81 > -3.5 > 0 > 20.2 > 1 > 1 > FREE > MFCD01712260 > 5498-31-7 > 4-bromo-2-naphthol $$$$ 4038952 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.0000 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 3.8792 2.1833 0.0000 N 0 0 3 0 0 0 0 0 0 5.3042 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 4.1375 0.0000 N 0 0 0 0 0 0 0 0 0 3.8792 4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 4.6875 0.0000 O 0 0 0 0 0 0 0 0 0 6.5167 1.7625 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 3.4167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 3 4 2 0 0 0 M END > 4038952 > 0.89 > -1.46 > 1 > 55.1 > 1 > 3 > FREE > MFCD10696277 > 852180-96-2 > 2-bromo-1-methyl-1H-imidazole-5-carboxylic acid $$$$ 4039606 Accelrys06182113592D 1 1.00000 0.00000 0 6 6 0 0 0 999 V2000 5.3167 -11.3167 0.0000 N 0 0 0 0 0 0 0 0 0 5.6750 -10.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.0250 -11.3167 0.0000 S 0 0 0 0 0 0 0 0 0 6.2417 -10.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 -10.6417 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 -9.5167 0.0000 Br 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 4 2 2 0 0 0 M END > 4039606 > 1.79 > -1.93 > 0 > 12.9 > 0 > 1 > FREE > MFCD06657593 > 24340-77-0 > 4-bromoisothiazole $$$$ 4039721 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 3.0917 1.6625 0.0000 N 0 0 0 0 0 0 0 0 0 2.6542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.8042 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 3.8042 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 3.0917 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 1.9042 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 1.8708 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7792 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 7 1 0 0 0 10 6 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 13 9 1 0 0 0 5 4 1 0 0 0 12 9 2 0 0 0 M END > 4039721 > 3.27 > -3.73 > 1 > 41.6 > 1 > 2 > FREE > MFCD16556122 > 1227465-57-7 > 3-bromo-5-(3-methylphenyl)-1H-1,2,4-triazole $$$$ 4039731 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.8375 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 1.2292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 2.4417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0.5167 0.8833 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1542 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 3 5 1 0 0 0 M END > 4039731 > 0.65 > -0.94 > 0 > 38.9 > 0 > 3 > FREE > MFCD18381907 > 1228427-07-3 > 3-bromo-5-methyl-1,2,4-oxadiazole $$$$ 4039784 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 3.8042 1.6833 0.0000 N 0 0 0 0 0 0 0 0 0 3.3667 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 3.8042 0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 5.1250 1.8958 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2417 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 9 2 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 5 4 1 0 0 0 12 11 2 0 0 0 M END > 4039784 > 3.27 > -3.73 > 1 > 41.6 > 1 > 2 > FREE > MFCD16556123 > 1227465-72-6 > 3-bromo-5-(4-methylphenyl)-1H-1,2,4-triazole $$$$ 4039821 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 2.4042 1.1375 0.0000 S 0 0 0 0 0 0 0 0 0 1.8000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 3.0125 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0875 0.9333 0.0000 N 0 0 0 0 0 0 0 0 0 3.7250 0.9333 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5292 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 5 3 1 0 0 0 M END > 4039821 > 1.94 > -2.27 > 1 > 24.9 > 1 > 1 > FREE > MFCD14702791 > 37653-33-1 > 5-bromo-N-methyl-1,3-thiazol-2-amine $$$$ 4039823 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.3625 2.4083 0.0000 N 0 0 0 0 0 0 0 0 0 2.1125 2.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0.9875 3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2.4875 3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0.2375 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 3.2375 3.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3625 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1125 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8875 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 8 4 1 0 0 0 M END > 4039823 > 1.7 > -2.13 > 2 > 37.8 > 1 > 2 > FREE > MFCD16556124 > 111454-69-4 > 6-bromo-N-ethyl-3-pyridazinamine $$$$ 4039847 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0917 1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 1.6917 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 2.9958 0.0000 O 0 0 0 0 0 0 0 0 0 2.4042 2.0458 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2333 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7875 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 3 5 1 0 0 0 M END > 4039847 > 1.7 > -2.05 > 2 > 38.9 > 0 > 3 > FREE > MFCD18381910 > 1256643-63-6 > 3-bromo-5-propyl-1,2,4-oxadiazole $$$$ 4039885 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 1.3917 1.2375 0.0000 N 0 0 3 0 0 0 0 0 0 1.7667 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 4.0167 1.8833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.8917 1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0.6417 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 3.6417 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.7667 0.5875 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 9 1 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 7 1 0 0 0 7 5 1 0 0 0 M END > 4039885 > 1.75 > -1.09 > 1 > 3.2 > 0 > 1 > HBr > MFCD16618478 > 98338-26-2 > 4-(bromomethyl)-1-methylpiperidine hydrobromide $$$$ 4039932 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.7625 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 3.2042 0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 3.2042 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.0083 1.2708 0.0000 C 0 0 3 0 0 0 0 0 0 3.9167 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6375 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8875 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 2.0083 2.5708 0.0000 N 0 0 0 0 0 0 0 0 0 4.5250 2.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6375 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 2 2 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 4 1 0 0 0 5 7 1 0 0 0 M END > 4039932 > 0.49 > -1.21 > 2 > 60.9 > 1 > 2 > FREE > MFCD12824359 > 1183357-58-5 > 2-(4-bromo-1H-pyrazol-1-yl)propanamide $$$$ 4039940 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.5667 1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 1.9625 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1750 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 2.1917 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 1.2500 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 3.8875 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8417 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0.5875 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 4 5 1 0 0 0 M END > 4039940 > 1.97 > -2.38 > 1 > 38.9 > 0 > 3 > FREE > MFCD25909849 > 1559059-83-4 > 3-bromo-5-tert-butyl-1,2,4-oxadiazole $$$$ 4039956 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.9792 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 2.4167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 0.9208 0.0000 N 0 0 3 0 0 0 0 0 0 3.1292 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 2.6208 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8542 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0.8542 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 3.7375 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.7375 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 4 1 0 0 0 5 4 1 0 0 0 M END > 4039956 > 0.91 > -1.58 > 1 > 55.1 > 1 > 3 > FREE > MFCD02090877 > 5775-91-7 > 4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxylic acid $$$$ 4039959 Accelrys06182113592D 1 1.00000 0.00000 0 13 11 0 0 0 999 V2000 2.6792 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1250 0.9250 0.0000 N 0 0 0 0 0 0 0 0 0 3.1250 2.1458 0.0000 N 0 0 3 0 0 0 0 0 0 3.8375 1.9083 0.0000 N 0 0 0 0 0 0 0 0 0 3.8375 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 1.5333 0.0000 N 0 0 3 0 0 0 0 0 0 4.4417 0.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 2.8917 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.1917 0.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.9417 0.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 8 1 0 0 0 4 5 2 0 0 0 M END > 4039959 > 1.85 > -2.38 > 2 > 34.0 > 0 > 2 > 2HCl > MFCD26959476 > 1609396-12-4 > 3-bromo-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine dihydrochloride $$$$ 4039963 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 6.3875 -10.7000 0.0000 N 0 0 0 0 0 0 0 0 0 5.9000 -11.3625 0.0000 C 0 0 0 0 0 0 0 0 0 7.1708 -10.9500 0.0000 C 0 0 0 0 0 0 0 0 0 6.3875 -12.0333 0.0000 N 0 0 0 0 0 0 0 0 0 7.1708 -11.7750 0.0000 N 0 0 0 0 0 0 0 0 0 5.0750 -11.3625 0.0000 N 0 0 3 0 0 0 0 0 0 7.8375 -10.4667 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4250 -11.3625 0.0000 O 0 0 0 0 0 0 0 0 0 4.6625 -12.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.6625 -10.6500 0.0000 C 0 0 0 0 0 0 0 0 0 3.8375 -10.6500 0.0000 C 0 0 0 0 0 0 0 0 0 3.8375 -12.0792 0.0000 C 0 0 0 0 0 0 0 0 0 9.3333 -11.4875 0.0000 Cl 0 0 0 0 0 0 0 0 0 10.3708 -11.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 11 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 9 1 0 0 0 4 5 1 0 0 0 8 12 1 0 0 0 M END > 4039963 > 1.04 > -1.79 > 1 > 54.0 > 1 > 3 > 2HCl > MFCD32219188 > 4-(3-bromo-1H-1,2,4-triazol-5-yl)morpholine dihydrochloride $$$$ 4039969 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3500 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.7417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9750 -0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 2.7250 -0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 1.0292 0.8458 0.0000 N 0 0 3 0 0 0 0 0 0 3.6667 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 5 4 1 0 0 0 M END > 4039969 > 1.39 > -1.78 > 1 > 44.8 > 1 > 2 > FREE > MFCD17078860 > 1243250-05-6 > 3-bromo-N,N-dimethyl-1H-1,2,4-triazol-5-amine $$$$ 4039970 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3500 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.7417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9750 -0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 2.7250 -0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 1.0292 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 3.6667 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8750 1.5833 0.0000 N 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 4 5 1 0 0 0 M END > 4039970 > 0.12 > -2.01 > 1 > 84.7 > 2 > 3 > FREE > MFCD16556127 > 1207755-03-0 > 3-bromo-1H-1,2,4-triazole-5-carboxamide $$$$ 4040032 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 2.8292 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 1.3000 0.0000 N 0 0 3 0 0 0 0 0 0 2.1792 1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 4.1292 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 1.5292 1.6750 0.0000 C 0 0 3 0 0 0 0 0 0 4.7792 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1292 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 5.4292 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.7792 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 5.4292 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 2.8000 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4792 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 10 2 0 0 0 10 8 1 0 0 0 11 7 2 0 0 0 12 9 1 0 0 0 13 2 1 0 0 0 14 6 1 0 0 0 15 6 1 0 0 0 16 6 1 0 0 0 11 9 1 0 0 0 M END > 4040032 > 3.63 > -4.38 > 3 > 29.5 > 0 > 2 > FREE > MFCD12913712 > 639520-70-0 > tert-butyl (4-bromophenyl)methylcarbamate $$$$ 4040094 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3500 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.7417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 1.9750 -0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 1.0292 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 4 5 1 0 0 0 M END > 4040094 > 1.57 > -1.94 > 1 > 38.9 > 0 > 3 > FREE > MFCD17078865 > 121562-07-0 > 3-bromo-5-isopropyl-1,2,4-oxadiazole $$$$ 4040140 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 6.5542 -11.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8792 -10.6542 0.0000 N 0 0 0 0 0 0 0 0 0 7.3417 -10.8875 0.0000 N 0 0 3 0 0 0 0 0 0 5.2125 -11.1417 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 -11.9292 0.0000 N 0 0 0 0 0 0 0 0 0 5.4667 -11.9292 0.0000 N 0 0 0 0 0 0 0 0 0 8.4167 -10.1000 0.0000 N 0 0 0 0 0 0 0 0 0 7.5958 -10.1000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0042 -11.3667 0.0000 C 0 0 0 0 0 0 0 0 0 8.6750 -10.8875 0.0000 C 0 0 0 0 0 0 0 0 0 4.4250 -10.8875 0.0000 Br 0 0 0 0 0 0 0 0 0 10.1542 -11.3042 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 8 2 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 9 2 0 0 0 11 4 1 0 0 0 6 4 2 0 0 0 7 10 1 0 0 0 M END > 4040140 > 0.46 > -1.15 > 1 > 59.4 > 1 > 3 > HBr > 3-bromo-5-(1H-imidazol-1-yl)-1H-1,2,4-triazole hydrobromide $$$$ 4040158 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1042 2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 2.7542 1.2250 0.0000 N 0 0 0 0 0 0 0 0 0 2.1042 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2.7542 3.4792 0.0000 Br 0 0 0 0 0 0 0 0 0 4.0542 1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 1.4542 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 6 2 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 3 1 0 0 0 2 5 1 0 0 0 M END > 4040158 > 1.72 > -2.05 > 0 > 46.0 > 1 > 3 > FREE > MFCD26938123 > 1603339-26-9 > 6-bromo-2-methyl-4-pyrimidinol $$$$ 4040171 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 6.3417 -10.6042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5167 -10.6042 0.0000 N 0 0 3 0 0 0 0 0 0 6.6042 -11.3875 0.0000 N 0 0 0 0 0 0 0 0 0 5.9292 -11.8667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2625 -11.3875 0.0000 C 0 0 0 0 0 0 0 0 0 6.8292 -9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 9.2500 -11.1792 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0292 -9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 7.6500 -10.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 5 4 2 0 0 0 M END > 4040171 > 0.77 > -1.14 > 1 > 17.8 > 0 > 1 > HBr > MFCD28894980 > 1864074-91-8 > 2-(bromomethyl)-1-methyl-1H-imidazole hydrobromide $$$$ 4040186 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3417 1.4958 0.0000 S 0 0 0 0 0 0 0 0 0 1.7375 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 0.3458 0.0000 N 0 0 0 0 0 0 0 0 0 2.7167 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0250 1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 3.6667 1.2833 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1625 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 5 4 1 0 0 0 M END > 4040186 > 2.44 > -2.8 > 1 > 24.9 > 1 > 1 > FREE > MFCD17078870 > 878890-10-9 > 5-bromo-N,4-dimethyl-1,3-thiazol-2-amine $$$$ 4040284 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 3.7292 2.7583 0.0000 N 0 0 3 0 0 0 0 0 0 3.8125 2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 4.4167 3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 4.9167 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 2.5833 0.0000 Br 0 0 0 0 0 0 0 0 0 4.5750 3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 4.8500 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 6.4167 1.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 9 2 0 0 0 12 9 1 0 0 0 13 12 2 0 0 0 14 11 1 0 0 0 15 14 2 0 0 0 5 4 1 0 0 0 13 15 1 0 0 0 M END > 4040284 > 3.64 > -4.24 > 2 > 17.8 > 0 > 1 > HCl > MFCD18071275 > 2103396-94-5 > 1-benzyl-4-bromo-3,5-dimethyl-1H-pyrazole hydrochloride $$$$ 4040305 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 3.7042 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 2.7250 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 2.4917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 4.5792 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 3.1000 2.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 4.9792 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 1.7792 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 5.6917 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 4 5 2 0 0 0 M END > 4040305 > 1.39 > -1.98 > 2 > 55.0 > 1 > 3 > FREE > MFCD13704192 > 1232838-31-1 > methyl 4-bromo-3-methyl-1H-pyrazole-5-carboxylate $$$$ 4040328 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.8292 1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 1.2250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 2.4417 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 4.4250 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 4.9792 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0.5125 0.8958 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1542 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 3.7125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 4.5792 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 10 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 6 1 0 0 0 5 3 1 0 0 0 M END > 4040328 > 0.2 > -0.58 > 3 > 78.9 > 2 > 4 > FREE > MFCD16556134 > 933690-20-1 > 3-(3-bromo-1H-1,2,4-triazol-5-yl)propanoic acid $$$$ 4040412 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 0.9792 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 1.9625 3.0333 0.0000 N 0 0 3 0 0 0 0 0 0 2.1667 1.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0.0292 3.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6750 3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 4 5 1 0 0 0 M END > 4040412 > 0.33 > -0.78 > 0 > 56.7 > 1 > 2 > FREE > MFCD21646972 > 1365957-74-9 > 3-bromo-1-methyl-1H-1,2,4-triazol-5-amine $$$$ 4040458 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 1.3500 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 2.1000 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3292 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 1.7250 3.4708 0.0000 S 0 0 0 0 0 0 0 0 0 2.5417 1.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0417 3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 3 5 1 0 0 0 M END > 4040458 > 1.9 > -2.12 > 0 > 12.9 > 0 > 1 > FREE > MFCD16038719 > 132221-51-3 > 4-bromo-5-methyl-1,3-thiazole $$$$ 4040475 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.2500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 4.6417 0.0000 N 0 0 0 0 0 0 0 0 0 3.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5000 4.6417 0.0000 N 0 0 0 0 0 0 0 0 0 4.5000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 2.2500 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 6.7500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 1 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 6 4 2 0 0 0 M END > 4040475 > -0.41 > -1.54 > 0 > 45.8 > 1 > 2 > FREE > MFCD09701342 > 954240-46-1 > 4-bromo-6-methyl-3(2H)-pyridazinone $$$$ 4040489 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3500 1.0583 0.0000 S 0 0 0 0 0 0 0 0 0 1.7417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9750 -0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 2.9542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 5 3 1 0 0 0 M END > 4040489 > 2.82 > -3.12 > 1 > 12.9 > 0 > 1 > FREE > MFCD11223413 > 1086382-46-8 > 5-bromo-2-isopropyl-1,3-thiazole $$$$ 4040503 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 3.7042 0.3750 0.0000 N 0 0 3 0 0 0 0 0 0 3.0917 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 3.4667 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.4875 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 4.9750 0.1083 0.0000 C 0 0 3 0 0 0 0 0 0 5.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2792 -0.9417 0.0000 Br 0 0 0 0 0 0 0 0 0 6.4542 -0.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 9 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 9 1 1 0 0 0 10 4 1 0 0 0 5 4 1 0 0 0 7 8 1 0 0 0 M END > 4040503 > 2.31 > -2.64 > 2 > 17.8 > 0 > 1 > HCl > MFCD26959425 > 1609407-65-9 > 4-bromo-1-(cyclopropylmethyl)-1H-pyrazole hydrochloride $$$$ 4040523 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.6042 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 2.8417 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6250 0.3458 0.0000 N 0 0 3 0 0 0 0 0 0 1.4167 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 3.5542 0.1125 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9125 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 3 5 1 0 0 0 M END > 4040523 > 0.26 > -2.14 > 1 > 50.7 > 1 > 2 > FREE > MFCD17078876 > 1243250-10-3 > 5-bromo-2-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one $$$$ 4040623 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.4792 1.7958 0.0000 S 0 0 3 0 0 0 0 0 0 2.2292 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0.7417 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 1.5417 1.0458 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.7292 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 0.4958 0.0000 Br 0 0 0 0 0 0 0 0 0 4.4792 1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 4.8542 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 10 2 0 0 0 9 2 2 0 0 0 10 9 1 0 0 0 11 4 1 0 0 0 12 8 1 0 0 0 13 12 1 0 0 0 4 8 1 0 0 0 M END > 4040623 > 0.86 > -2.02 > 2 > 43.4 > 0 > 3 > FREE > MFCD03989643 > 23094-96-4 > 3-bromo-4-methoxybenzenesulfonyl chloride $$$$ 4040631 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.1042 1.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0.6625 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 1.8167 0.6375 0.0000 N 0 0 3 0 0 0 0 0 0 1.8167 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 2.4250 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 1.2458 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0875 1.0125 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7167 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 4.4000 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 3 4 1 0 0 0 M END > 4040631 > 1.13 > -1.87 > 4 > 57.0 > 0 > 4 > FREE > MFCD17078879 > 1243250-13-6 > ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate $$$$ 4040701 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 4.5417 3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 5.9667 2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 6.8542 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 4.6167 0.0000 N 0 0 0 0 0 0 0 0 0 3.3292 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 5.9667 5.0792 0.0000 N 0 0 0 0 0 0 0 0 0 1.9625 2.8583 0.0000 N 0 0 3 0 0 0 0 0 0 3.4875 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 8.3542 3.8750 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 5 1 0 0 0 8 5 2 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 7 1 0 0 0 6 3 2 0 0 0 M END > 4040701 > 0.1 > -2.19 > 1 > 61.9 > 1 > 3 > FREE > MFCD16618445 > 1228553-15-8 > 3-bromo-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide $$$$ 4040703 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.1542 1.7125 0.0000 N 0 0 0 0 0 0 0 0 0 1.5542 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 0.5583 0.0000 N 0 0 0 0 0 0 0 0 0 1.7792 0.5583 0.0000 N 0 0 3 0 0 0 0 0 0 0.8375 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 3.4792 1.5083 0.0000 Br 0 0 0 0 0 0 0 0 0 0.6792 2.2375 0.0000 N 0 0 0 0 0 0 0 0 0 1.3417 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 5 1 0 0 0 4 5 1 0 0 0 M END > 4040703 > 0.77 > -1.26 > 1 > 68.8 > 2 > 2 > FREE > MFCD02656609 > 1243250-18-1 > 3-bromo-5-hydrazino-1-methyl-1H-1,2,4-triazole $$$$ 4040705 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.0542 1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 1.8667 1.1000 0.0000 C 0 0 3 0 0 0 0 0 0 4.3750 1.9208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4917 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 5 4 1 0 0 0 11 12 1 0 0 0 M END > 4040705 > 3.06 > -3.49 > 1 > 41.6 > 1 > 2 > FREE > MFCD16556137 > 1227465-62-4 > 3-bromo-5-cyclohexyl-1H-1,2,4-triazole $$$$ 4040733 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.1917 1.5958 0.0000 N 0 0 3 0 0 0 0 0 0 1.8250 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0875 1.1083 0.0000 N 0 0 0 0 0 0 0 0 0 2.9500 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 1.0125 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 2.9500 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 2.2458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3625 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 4.0750 0.2958 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 2 1 0 0 0 8 4 2 0 0 0 9 8 1 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 3 6 1 0 0 0 7 9 2 0 0 0 M END > 4040733 > 2.79 > -3.12 > 0 > 17.3 > 0 > 1 > HCl > MFCD28024707 > 1609400-03-4 > 5-bromo-2-methylimidazo[1,2-a]pyridine hydrochloride $$$$ 4040742 Accelrys06182113592D 1 1.00000 0.00000 0 12 10 0 0 0 999 V2000 2.2042 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 1.1208 0.0000 N 0 0 0 0 0 0 0 0 0 2.4292 2.2750 0.0000 N 0 0 3 0 0 0 0 0 0 3.1792 2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 3.4167 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 1.3333 0.0000 N 0 0 3 0 0 0 0 0 0 4.1292 1.3333 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9917 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 4.8750 0.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.6250 0.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 4 5 2 0 0 0 M END > 4040742 > 1.32 > -1.82 > 1 > 34.0 > 0 > 2 > 2HCl > MFCD26959475 > 1609395-34-7 > 3-bromo-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine dihydrochloride $$$$ 4040795 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.6042 1.5250 0.0000 S 0 0 3 0 0 0 0 0 0 2.3542 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 1.6750 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0.8667 1.6583 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8542 0.2250 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3542 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 6 2 0 0 0 8 1 2 0 0 0 9 1 2 0 0 0 10 1 1 0 0 0 11 5 1 0 0 0 12 4 1 0 0 0 13 7 1 0 0 0 5 7 1 0 0 0 M END > 4040795 > 2.03 > -3.0 > 1 > 34.1 > 0 > 2 > FREE > MFCD16556139 > 72256-96-3 > 5-bromo-2,4-dimethylbenzenesulfonyl chloride $$$$ 4040813 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.8292 1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 1.2250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 2.4417 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 4.4250 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 4.9792 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0.5125 0.8958 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1542 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 4.5792 1.3583 0.0000 N 0 0 0 0 0 0 0 0 0 3.7125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 11 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 11 9 1 0 0 0 5 3 1 0 0 0 M END > 4040813 > -0.72 > -1.49 > 3 > 84.7 > 2 > 3 > FREE > MFCD18783047 > 1279219-37-2 > 3-(3-bromo-1H-1,2,4-triazol-5-yl)propanamide $$$$ 4040817 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 3.1292 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 4.5542 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 1.1708 0.0000 S 0 0 0 0 0 0 0 0 0 4.5542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 5.7667 4.0125 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7667 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 3 4 1 0 0 0 M END > 4040817 > 2.33 > -2.59 > 0 > 12.9 > 0 > 1 > FREE > MFCD20491436 > 90672-80-3 > 4-bromo-2,5-dimethyl-1,3-thiazole $$$$ 4040837 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 2.9167 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 2.3125 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.5250 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.2917 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 2.5417 -0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 1.6000 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 4.2375 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5917 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 10 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 4 5 1 0 0 0 8 9 1 0 0 0 M END > 4040837 > 1.65 > -2.09 > 1 > 38.9 > 0 > 3 > FREE > MFCD21364386 > 1359822-65-3 > 3-bromo-5-cyclobutyl-1,2,4-oxadiazole $$$$ 4040855 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.7375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 3.1125 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 1.9875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8625 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 4.2375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6125 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 3.1125 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.6125 1.9208 0.0000 N 0 0 0 0 0 0 0 0 0 3.8625 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 4.9875 1.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8625 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 9 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 7 2 0 0 0 10 5 1 0 0 0 11 8 1 0 0 0 4 5 2 0 0 0 M END > 4040855 > 0.02 > -2.11 > 1 > 54.9 > 1 > 3 > FREE > MFCD26938181 > 1621367-90-5 > 6-bromo-N-methyl-3-pyridazinecarboxamide $$$$ 4040879 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.8792 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 2.1292 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 3.2542 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7542 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 -0.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 2.8792 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0.6292 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 3 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 8 1 0 0 0 4 7 1 0 0 0 M END > 4040879 > 0.8 > -1.26 > 1 > 35.0 > 0 > 3 > FREE > MFCD09702456 > 17321-29-8 > 3-bromo-6-methoxypyridazine $$$$ 4040885 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.6000 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 2.4958 0.0000 N 0 0 0 0 0 0 0 0 0 2.1542 1.2833 0.0000 N 0 0 3 0 0 0 0 0 0 1.4417 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 1.4417 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 3.3500 1.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0.8375 2.7042 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3917 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.7250 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7250 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 4.4750 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 4.4750 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 4.8500 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 9 1 0 0 0 13 11 1 0 0 0 4 5 2 0 0 0 12 13 1 0 0 0 M END > 4040885 > 2.51 > -3.14 > 1 > 34.0 > 0 > 2 > FREE > MFCD17078882 > 1243250-23-8 > 1-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)piperidine $$$$ 4040896 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 4.3500 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 4.1167 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 5.0625 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 5.2167 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 3.7417 2.3125 0.0000 Br 0 0 0 0 0 0 0 0 0 5.6167 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 6.3292 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 6.8917 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 2 0 0 0 8 2 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 6 3 2 0 0 0 M END > 4040896 > 1.65 > -2.21 > 3 > 55.0 > 1 > 3 > FREE > MFCD10697501 > 5932-34-3 > ethyl 4-bromo-1H-pyrazole-5-carboxylate $$$$ 4040972 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.2875 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 2.7292 1.7833 0.0000 N 0 0 3 0 0 0 0 0 0 3.4417 1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 3.4417 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5375 1.1750 0.0000 N 0 0 3 0 0 0 0 0 0 4.0500 0.3625 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0375 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 2.4917 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 1.1625 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1625 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0.4125 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0.4125 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 12 1 0 0 0 9 3 1 0 0 0 10 6 1 0 0 0 11 6 1 0 0 0 12 11 1 0 0 0 13 10 1 0 0 0 4 5 2 0 0 0 13 8 1 0 0 0 M END > 4040972 > 0.98 > -1.84 > 1 > 43.2 > 0 > 3 > FREE > MFCD17078883 > 1243250-25-0 > 4-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)morpholine $$$$ 4040974 Accelrys06182113592D 1 1.00000 0.00000 0 9 10 0 0 0 999 V2000 2.2667 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.7125 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 1.5167 1.8583 0.0000 C 0 0 3 0 0 0 0 0 0 2.7125 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0.8667 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 0.5333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 2 1 0 0 0 9 2 1 0 0 0 7 6 1 0 0 0 3 8 2 0 0 0 M END > 4040974 > 2.04 > -2.31 > 1 > 28.7 > 1 > 1 > FREE > MFCD16249536 > 957345-28-7 > 4-bromo-5-cyclopropyl-1H-pyrazole $$$$ 4041002 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 3.6167 1.0833 0.0000 S 0 0 0 0 0 0 0 0 0 3.9917 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 3.0125 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 4.2250 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 1.2875 0.0000 Br 0 0 0 0 0 0 0 0 0 4.9375 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 5.4917 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 1.0833 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 5 2 1 0 0 0 M END > 4041002 > 2.4 > -2.65 > 1 > 12.9 > 0 > 1 > HCl > MFCD28024709 > 1609406-77-0 > 5-bromo-2-ethyl-1,3-thiazole hydrochloride $$$$ 4041004 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 0.9792 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0.7500 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 3.0333 0.0000 N 0 0 3 0 0 0 0 0 0 2.1667 1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0.0292 3.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6750 3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 3 5 1 0 0 0 M END > 4041004 > -0.27 > -1.58 > 0 > 50.7 > 1 > 2 > FREE > MFCD16556143 > 22354-79-6 > 5-bromo-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one $$$$ 4041070 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.2417 3.0458 0.0000 N 0 0 0 0 0 0 0 0 0 2.4917 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 2.9708 0.0000 N 0 0 0 0 0 0 0 0 0 1.9417 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 1.8583 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 3.7917 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 2.2083 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8500 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 7 1 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 2 5 1 0 0 0 8 9 2 0 0 0 M END > 4041070 > 0.89 > -1.52 > 0 > 80.5 > 2 > 3 > FREE > MFCD12196922 > 83255-86-1 > 3-bromo-1H-pyrazolo[3,4-d]pyrimidin-4-amine $$$$ 4041109 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.7667 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 1.1250 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0.4750 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0.4750 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0667 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 4 2 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 3 5 2 0 0 0 M END > 4041109 > 1.44 > -1.9 > 0 > 32.9 > 1 > 1 > FREE > MFCD16556144 > 1227465-70-4 > 3-bromo-5,6-dimethyl-2(1H)-pyridinone $$$$ 4041111 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.6042 1.5250 0.0000 S 0 0 3 0 0 0 0 0 0 2.3542 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.4792 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 1.6750 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0.8667 1.6583 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.3542 2.8208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8542 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 6 2 0 0 0 8 1 2 0 0 0 9 1 2 0 0 0 10 1 1 0 0 0 11 4 1 0 0 0 12 5 1 0 0 0 13 7 1 0 0 0 5 7 1 0 0 0 M END > 4041111 > 1.98 > -2.96 > 1 > 34.1 > 0 > 2 > FREE > MFCD14702917 > 71795-72-7 > 2-bromo-4,5-dimethylbenzenesulfonyl chloride $$$$ 4041192 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.1042 1.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0.6667 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 1.8167 0.6500 0.0000 N 0 0 3 0 0 0 0 0 0 1.8167 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0833 1.0250 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7167 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 4.4042 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 3 4 1 0 0 0 M END > 4041192 > 0.6 > -1.32 > 3 > 57.0 > 0 > 4 > FREE > MFCD00479131 > 709021-70-5 > methyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate $$$$ 4041239 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.1042 1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0.6667 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 1.8167 0.6458 0.0000 N 0 0 3 0 0 0 0 0 0 1.8167 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4250 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1125 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0833 1.0208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1875 1.2583 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 3 4 1 0 0 0 M END > 4041239 > 0.24 > -0.51 > 2 > 68.0 > 1 > 4 > FREE > MFCD28142538 > 1449369-00-9 > (3-bromo-1H-1,2,4-triazol-1-yl)acetic acid $$$$ 4041316 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 3.7042 1.7833 0.0000 S 0 0 3 0 0 0 0 0 0 3.0542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 1.7542 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 4.2792 2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 1.7542 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 2.3958 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.0542 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 0.2833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1042 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 1.1042 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 1 2 0 0 0 7 10 2 0 0 0 8 1 1 0 0 0 9 2 2 0 0 0 10 9 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 12 1 0 0 0 4 7 1 0 0 0 M END > 4041316 > 0.86 > -2.02 > 2 > 43.4 > 0 > 3 > FREE > MFCD14702923 > 1215295-91-2 > 4-bromo-3-methoxybenzenesulfonyl chloride $$$$ 4041375 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0917 1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 1.6917 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 2.0458 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2333 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7875 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 3 1 0 0 0 M END > 4041375 > 2.0 > -2.29 > 2 > 41.6 > 1 > 2 > FREE > MFCD16556150 > 141831-71-2 > 3-bromo-5-propyl-1H-1,2,4-triazole $$$$ 4041378 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.0167 1.7083 0.0000 N 0 0 3 0 0 0 0 0 0 1.6417 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 2.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0.9125 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 2.0167 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0.3542 0.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1792 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 8 1 0 0 0 8 5 1 0 0 0 9 2 1 0 0 0 10 5 2 0 0 0 11 4 1 0 0 0 12 6 1 0 0 0 6 4 1 0 0 0 9 7 2 0 0 0 M END > 4041378 > 0.15 > -2.31 > 0 > 63.0 > 1 > 3 > FREE > MFCD14702925 > 1215295-89-8 > 3-bromo-2-methylpyrazolo[1,5-d][1,2,4]triazin-7(6H)-one $$$$ 4041463 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0917 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 1.7042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 2.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0.4917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 2.9833 0.0000 O 0 0 0 0 0 0 0 0 0 2.4167 2.0375 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2250 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 3 5 1 0 0 0 M END > 4041463 > 1.18 > -1.5 > 1 > 38.9 > 0 > 3 > FREE > MFCD18381922 > 1256643-25-0 > 3-bromo-5-ethyl-1,2,4-oxadiazole $$$$ 4041486 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.5000 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 1.0542 1.3375 0.0000 N 0 0 3 0 0 0 0 0 0 1.5000 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3042 1.3375 0.0000 C 0 0 3 0 0 0 0 0 0 2.8167 0.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 2.8167 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 3 4 2 0 0 0 M END > 4041486 > 2.44 > -2.77 > 1 > 17.8 > 0 > 1 > FREE > MFCD14702926 > 1215295-87-6 > 4-bromo-1-isopropyl-3-methyl-1H-pyrazole $$$$ 4041506 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.1958 1.8500 0.0000 N 0 0 0 0 0 0 0 0 0 1.4875 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4875 0.8708 0.0000 S 0 0 0 0 0 0 0 0 0 2.1958 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 2.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7667 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 4.8917 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 9 2 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 5 4 1 0 0 0 11 12 2 0 0 0 M END > 4041506 > 3.5 > -3.94 > 1 > 12.9 > 0 > 1 > FREE > MFCD09746507 > 57516-16-2 > 2-bromo-4-phenyl-1,3-thiazole $$$$ 4041525 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.4167 1.4708 0.0000 N 0 0 0 0 0 0 0 0 0 1.7667 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 1.1167 1.4708 0.0000 N 0 0 0 0 0 0 0 0 0 3.7167 1.4708 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 3 2 0 0 0 9 5 1 0 0 0 4 7 2 0 0 0 M END > 4041525 > 1.41 > -1.78 > 1 > 37.8 > 1 > 2 > FREE > MFCD26938229 > 1823878-78-9 > 6-bromo-N-methyl-2-pyrazinamine $$$$ 4041568 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.1042 1.5875 0.0000 N 0 0 0 0 0 0 0 0 0 2.4542 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4542 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 4.4042 1.5875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8042 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 6 2 0 0 0 6 3 1 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 5 4 1 0 0 0 11 9 1 0 0 0 M END > 4041568 > 3.16 > -3.45 > 0 > 12.9 > 0 > 1 > FREE > MFCD11848715 > 71308-91-3 > 2-bromo-5,6,7,8-tetrahydroquinoline $$$$ 4041607 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 -0.7375 0.4708 0.0000 C 0 0 3 0 0 0 0 0 0 -2.0083 -0.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0.5292 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 1.7708 0.0000 F 0 0 0 0 0 0 0 0 0 -0.2750 1.7708 0.0000 F 0 0 0 0 0 0 0 0 0 -3.2708 0.4708 0.0000 F 0 0 0 0 0 0 0 0 0 -2.0208 -1.6667 0.0000 F 0 0 0 0 0 0 0 0 0 3.0542 -0.2625 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7917 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 3 1 0 0 0 M END > 4041607 > 1.8 > -3.0 > 3 > 0.0 > 0 > 0 > FREE > MFCD00153082 > 234443-20-0 > 4-bromo-1,1,2,2-tetrafluorobutane $$$$ 4041608 Accelrys06182113592D 1 1.00000 0.00000 0 7 6 0 0 0 999 V2000 3.7375 0.2833 0.0000 F 0 0 0 0 0 0 0 0 0 -3.6625 0.2833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5042 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4333 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1958 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 3 1 0 0 0 6 7 1 0 0 0 7 5 1 0 0 0 M END > 4041608 > 2.46 > -2.54 > 4 > 0.0 > 0 > 0 > FREE > MFCD01709395 > 407-97-6 > 1-bromo-5-fluoropentane $$$$ 4042147 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 7.3500 -4.9250 0.0000 N 0 0 3 0 0 0 0 0 0 8.0250 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 7.3417 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 8.0167 -3.9917 0.0000 N 0 0 0 0 0 0 0 0 0 8.4375 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 6.7292 -5.2875 0.0000 N 0 0 0 0 0 0 0 0 0 6.7292 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 8.2500 -5.8167 0.0000 Br 0 0 0 0 0 0 0 0 0 6.1167 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 6.1167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 6 2 0 0 0 10 9 1 0 0 0 4 5 1 0 0 0 7 10 2 0 0 0 M END > 4042147 > 1.84 > -2.22 > 0 > 30.2 > 0 > 2 > FREE > MFCD09757672 > 18087-73-5 > 3-bromoimidazo[1,2-b]pyridazine $$$$ 4042182 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 4.5042 -4.0042 0.0000 N 0 0 3 0 0 0 0 0 0 4.5042 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1792 -4.2250 0.0000 N 0 0 0 0 0 0 0 0 0 5.1750 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.8875 -4.3750 0.0000 N 0 0 0 0 0 0 0 0 0 3.8875 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 5.3917 -2.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2750 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3042 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 6 2 0 0 0 10 9 1 0 0 0 11 5 1 0 0 0 5 4 1 0 0 0 7 10 2 0 0 0 M END > 4042182 > 2.84 > -3.18 > 0 > 30.2 > 0 > 2 > FREE > MFCD22395241 > 53902-89-9 > 3-bromo-2-methylpyrazolo[1,5-b]pyridazine $$$$ 4042328 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 4.1792 -2.9250 0.0000 N 0 0 3 0 0 0 0 0 0 4.8000 -3.2875 0.0000 N 0 0 0 0 0 0 0 0 0 4.1792 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 5.4167 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8000 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 5.4167 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 6.0292 -3.2792 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 6 2 0 0 0 10 5 1 0 0 0 4 8 1 0 0 0 9 5 1 0 0 0 M END > 4042328 > 1.84 > -2.22 > 0 > 30.2 > 0 > 2 > FREE > MFCD12198219 > 1159977-65-7 > 6-bromoimidazo[1,2-b]pyridazine $$$$ 4042592 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3500 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.7417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9750 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 2.9542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 3 5 1 0 0 0 M END > 4042592 > 2.13 > -2.4 > 1 > 28.7 > 1 > 1 > FREE > MFCD19103367 > 1256643-65-8 > 5-bromo-2-isopropyl-1H-imidazole $$$$ 4042604 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.0917 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 1.8042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0917 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 2.2417 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4917 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0.4792 0.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9917 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4917 2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 5.2417 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 10 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 6 1 0 0 0 12 11 1 0 0 0 2 5 2 0 0 0 M END > 4042604 > 1.05 > -1.8 > 4 > 52.3 > 0 > 4 > FREE > MFCD19103329 > 861543-76-2 > methyl 3-(3-bromo-5-isoxazolyl)propanoate $$$$ 4042628 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.9375 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 0.7333 0.0000 S 0 0 0 0 0 0 0 0 0 2.3792 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 3.0917 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 1.3375 0.0000 N 0 0 3 0 0 0 0 0 0 3.7000 0.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7000 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8125 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0.8125 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 4 5 2 0 0 0 M END > 4042628 > 2.62 > -3.06 > 1 > 16.1 > 0 > 1 > FREE > MFCD19544154 > 874508-77-7 > 5-bromo-N,N,4-trimethyl-1,3-thiazol-2-amine $$$$ 4042718 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 2.7917 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 1.0708 0.0000 N 0 0 3 0 0 0 0 0 0 3.1667 2.3708 0.0000 N 0 0 0 0 0 0 0 0 0 2.6667 0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 3.9167 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 4.2917 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 1.6625 2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 5.0417 1.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 2 1 0 0 0 9 10 1 0 0 0 10 4 2 0 0 0 11 8 2 0 0 0 12 8 1 0 0 0 13 9 1 0 0 0 7 5 2 0 0 0 9 6 2 0 0 0 M END > 4042718 > 0.73 > -1.58 > 1 > 73.3 > 1 > 3 > FREE > MFCD17078895 > 1243249-99-1 > 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxamide $$$$ 4042873 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 1.6667 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 1.9583 0.0000 N 0 0 3 0 0 0 0 0 0 1.4292 2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 2.0417 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.2250 1.3458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.8542 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 1.3458 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 5 4 2 0 0 0 M END > 4042873 > 1.41 > -1.69 > 1 > 17.8 > 0 > 1 > HCl > MFCD26959532 > 1390654-34-8 > 2-bromo-1-ethyl-1H-imidazole hydrochloride $$$$ 4042903 Accelrys06182113592D 1 1.00000 0.00000 0 16 15 0 0 0 999 V2000 6.0292 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 4.8792 1.0458 0.0000 N 0 0 3 0 0 0 0 0 0 4.8792 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 6.7792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 1.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 7.1542 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 3.5792 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 7.1542 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 7.9042 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 8.6417 -0.0792 0.0000 Br 0 0 0 0 0 0 0 0 0 9.3875 -0.0792 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 2 1 0 0 0 10 6 2 0 0 0 11 7 2 0 0 0 12 8 2 0 0 0 13 6 1 0 0 0 14 13 1 0 0 0 4 5 1 0 0 0 11 12 1 0 0 0 M END > 4042903 > 1.3 > -2.17 > 2 > 43.6 > 0 > 3 > 2HBr > MFCD26959402 > 1609406-64-5 > methyl 3-bromoimidazo[1,2-a]pyridine-2-carboxylate dihydrobromide $$$$ 4042906 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.9042 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 1.9042 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 1.5708 0.0000 C 0 0 3 0 0 0 0 0 0 3.8125 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.6167 1.2625 0.0000 F 0 0 0 0 0 0 0 0 0 1.3792 2.3125 0.0000 F 0 0 0 0 0 0 0 0 0 2.8500 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 3 1 0 0 0 4 5 1 0 0 0 M END > 4042906 > 1.9 > -2.36 > 1 > 17.8 > 0 > 1 > FREE > MFCD17078896 > 1243250-04-5 > 4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrazole $$$$ 4043008 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.9375 1.7333 0.0000 N 0 0 0 0 0 0 0 0 0 1.9375 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 2.6500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 3.3000 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.9500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6000 0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7417 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 4 2 0 0 0 8 9 2 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 2 4 1 0 0 0 7 8 1 0 0 0 M END > 4043008 > 2.35 > -2.86 > 1 > 41.6 > 1 > 2 > FREE > MFCD11035947 > 68175-12-2 > 6-bromo-2-ethyl-3H-imidazo[4,5-b]pyridine $$$$ 4043150 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 3.5667 1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 3.1917 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 4.1792 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2.9625 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 3.9417 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 4.8917 1.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2500 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 2 5 1 0 0 0 M END > 4043150 > 2.26 > -2.52 > 2 > 28.7 > 1 > 1 > FREE > MFCD18447676 > 1268334-93-5 > 5-bromo-2-propyl-1H-imidazole $$$$ 4043179 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.1042 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 2.8750 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 1.8917 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1250 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 0.9375 0.0000 C 0 0 3 0 0 0 0 0 0 1.1792 0.9375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2250 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 4.4792 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.5250 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 5 4 2 0 0 0 M END > 4043179 > 2.53 > -2.85 > 1 > 28.7 > 1 > 1 > FREE > MFCD26940356 > 1559067-54-7 > 5-bromo-2-tert-butyl-1H-imidazole $$$$ 4043240 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.9792 1.8583 0.0000 N 0 0 3 0 0 0 0 0 0 2.7292 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 3.1583 0.0000 N 0 0 0 0 0 0 0 0 0 2.7292 3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1042 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0.8542 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 1.6042 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 4.9792 3.1583 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2292 3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 7 2 2 0 0 0 8 3 2 0 0 0 9 1 1 0 0 0 10 4 1 0 0 0 11 12 1 0 0 0 12 10 1 0 0 0 4 6 2 0 0 0 M END > 4043240 > 0.67 > -1.47 > 2 > 54.9 > 1 > 2 > FREE > MFCD20502902 > 1256643-05-6 > 5-(2-bromoethyl)-3-methyl-2,4(1H,3H)-pyrimidinedione $$$$ 4043262 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 0.9250 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 1.3667 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 1.4958 0.0000 N 0 0 3 0 0 0 0 0 0 2.0792 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 1.3667 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 0.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6792 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 4 3 1 0 0 0 M END > 4043262 > 1.16 > -1.48 > 1 > 30.7 > 0 > 2 > FREE > MFCD16987772 > 64907-55-7 > 5-bromo-1-ethyl-1H-1,2,4-triazole $$$$ 4043304 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 6.6208 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 6.2083 -4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 5.5375 -4.7083 0.0000 N 0 0 3 0 0 0 0 0 0 5.7958 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 6.8750 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 7.1083 -6.1583 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 5.3042 -6.1583 0.0000 C 0 0 0 0 0 0 0 0 0 7.9292 -6.0750 0.0000 Br 0 0 0 0 0 0 0 0 0 7.6583 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 9.5625 -5.0250 0.0000 Br 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 2 3 1 0 0 0 M END > 4043304 > 1.48 > -1.94 > 1 > 17.8 > 0 > 1 > HBr > MFCD30718768 > 2089257-43-0 > 4-(bromomethyl)-1,3,5-trimethyl-1H-pyrazole hydrobromide $$$$ 4043392 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 2.8917 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 2.1083 0.0000 N 0 0 0 0 0 0 0 0 0 4.0500 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 4.0500 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 4.7000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.7000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 6.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7667 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 1.0167 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 9 6 2 0 0 0 10 8 2 0 0 0 11 7 2 0 0 0 12 9 1 0 0 0 13 7 1 0 0 0 14 13 1 0 0 0 4 3 1 0 0 0 10 9 1 0 0 0 M END > 4043392 > 1.74 > -2.54 > 2 > 43.6 > 0 > 3 > FREE > MFCD01648244 > 354548-08-6 > methyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate $$$$ 4043527 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.6667 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 1.9583 0.0000 N 0 0 3 0 0 0 0 0 0 2.6500 2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 1.4292 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 1.2250 1.3458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.8542 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 5 3 2 0 0 0 M END > 4043527 > 1.87 > -2.07 > 1 > 17.8 > 0 > 1 > FREE > MFCD18447684 > 1268334-99-1 > 5-bromo-1-ethyl-1H-pyrazole $$$$ 4043654 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 2.4167 1.4708 0.0000 N 0 0 0 0 0 0 0 0 0 1.7667 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 1.4708 0.0000 N 0 0 0 0 0 0 0 0 0 3.7167 1.4708 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4667 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 2.4167 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4667 -0.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 9 1 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 8 7 2 0 0 0 M END > 4043654 > 1.73 > -2.05 > 1 > 50.9 > 2 > 1 > HCl > MFCD20441420 > 1955553-71-5 > 2-bromo-6-hydrazinopyridine hydrochloride $$$$ 4043700 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.6667 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 2.3167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 2.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.9667 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 3.6167 1.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 5 1 0 0 0 8 9 1 0 0 0 9 3 2 0 0 0 10 3 1 0 0 0 11 7 2 0 0 0 12 7 1 0 0 0 6 11 1 0 0 0 4 8 2 0 0 0 M END > 4043700 > 3.71 > -4.14 > 0 > 12.9 > 0 > 1 > FREE > MFCD00511001 > 65340-70-7 > 6-bromo-4-chloroquinoline $$$$ 4043763 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 3.4000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.6875 1.7333 0.0000 N 0 0 0 0 0 0 0 0 0 3.4000 0.7500 0.0000 N 0 0 3 0 0 0 0 0 0 2.6875 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 4.0500 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 4.0500 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.7000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.7000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 5.3500 0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1167 0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0.3667 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 2 1 0 0 0 9 10 1 0 0 0 10 6 2 0 0 0 11 8 2 0 0 0 12 9 1 0 0 0 13 8 1 0 0 0 14 13 1 0 0 0 2 5 2 0 0 0 7 9 2 0 0 0 M END > 4043763 > 0.57 > -1.56 > 2 > 56.5 > 0 > 4 > FREE > MFCD18381944 > 1211519-98-0 > methyl 6-bromoimidazo[1,2-a]pyrimidine-2-carboxylate $$$$ 4043791 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 2.4167 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 1.6667 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 2.6500 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 1.8083 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2250 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0.4792 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 4 2 1 0 0 0 M END > 4043791 > 2.13 > -2.29 > 1 > 28.7 > 1 > 1 > FREE > MFCD16620172 > 15802-79-6 > 4-bromo-3-ethyl-1H-pyrazole $$$$ 4043970 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.3917 0.5625 0.0000 S 0 0 3 0 0 0 0 0 0 3.0792 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 2.7667 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 1.7917 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 0.5625 0.0000 C 0 0 3 0 0 0 0 0 0 -0.8000 0.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0875 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 7 1 0 0 0 7 6 1 0 0 0 M END > 4043970 > -0.08 > -0.79 > 2 > 34.1 > 0 > 2 > FREE > MFCD11099936 > 89599-51-9 > 3-(2-bromoethyl)tetrahydrothiophene 1,1-dioxide $$$$ 4044199 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 1.6792 1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 2.2875 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 1.9125 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.6625 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 4.1667 1.3958 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9667 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 4.9125 0.6875 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 8 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 5 3 1 0 0 0 M END > 4044199 > 1.34 > -0.64 > 1 > 3.2 > 0 > 1 > HBr > MFCD20441434 > 1390654-77-9 > 3-(bromomethyl)-1-methylpyrrolidine hydrobromide $$$$ 4044350 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.1250 1.7750 0.0000 N 0 0 0 0 0 0 0 0 0 1.1250 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0.7500 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 4 2 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 5 2 1 0 0 0 M END > 4044350 > 1.09 > -1.39 > 0 > 25.8 > 0 > 2 > FREE > MFCD07375143 > 7752-78-5 > 5-bromo-2-methylpyrimidine $$$$ 4044418 Accelrys06182113592D 1 1.00000 0.00000 0 10 8 0 0 0 999 V2000 5.6667 -3.5250 0.0000 N 0 0 0 0 0 0 0 0 0 6.3417 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 6.0792 -2.2625 0.0000 N 0 0 0 0 0 0 0 0 0 5.0083 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 -2.2625 0.0000 N 0 0 0 0 0 0 0 0 0 7.1250 -3.3042 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2125 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6000 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 9.0958 -3.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 9.1542 -2.2167 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 3 5 1 0 0 0 M END > 4044418 > -0.38 > 0.75 > 1 > 67.6 > 2 > 3 > 2HBr > MFCD32219189 > [(3-bromo-1H-1,2,4-triazol-5-yl)methyl]amine dihydrobromide $$$$ 4044498 Accelrys06182113592D 1 1.00000 0.00000 0 8 7 0 0 0 999 V2000 7.2458 -4.5083 0.0000 N 0 0 0 0 0 0 0 0 0 6.5792 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 6.8333 -5.7792 0.0000 S 0 0 0 0 0 0 0 0 0 7.9250 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 7.6625 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 5.1708 -5.2917 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7917 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 8.9667 -5.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 7 1 0 0 0 7 2 1 0 0 0 5 3 1 0 0 0 M END > 4044498 > 1.27 > -1.58 > 1 > 12.9 > 0 > 1 > HBr > MFCD18432673 > 1263378-94-4 > 2-(bromomethyl)-1,3-thiazole hydrobromide $$$$ 4044613 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.1000 1.0750 0.0000 N 0 0 0 0 0 0 0 0 0 2.4917 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 3.4750 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 1.7792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6250 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 4.4167 0.8625 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2167 0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0.5042 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 5 4 1 0 0 0 M END > 4044613 > 0.47 > -1.1 > 1 > 70.7 > 2 > 3 > FREE > MFCD17430384 > 1232793-93-9 > 3-bromo-N-methyl-1H-1,2,4-triazole-5-carboxamide $$$$ 4044712 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 1.4625 2.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0.4792 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.0875 1.0958 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4042 2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2333 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 5 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 3 4 1 0 0 0 M END > 4044712 > 1.03 > -1.37 > 0 > 52.0 > 1 > 2 > FREE > MFCD09038913 > 33084-49-0 > 4-bromo-3-methyl-5-isoxazolamine $$$$ 4044791 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.8250 1.6000 0.0000 N 0 0 3 0 0 0 0 0 0 1.3792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.8250 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 0.9958 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 0.1833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5917 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 6 3 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 5 3 1 0 0 0 M END > 4044791 > 1.66 > -2.23 > 0 > 28.7 > 0 > 1 > FREE > MFCD18917074 > 1289207-30-2 > 4-bromo-1-methyl-1H-pyrrole-2-carbonitrile $$$$ 4044806 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 2.8917 0.7125 0.0000 N 0 0 3 0 0 0 0 0 0 2.2875 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6625 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 0.9458 0.0000 C 0 0 3 0 0 0 0 0 0 1.6792 0.7125 0.0000 C 0 0 3 0 0 0 0 0 0 1.9125 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.4125 0.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9667 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7667 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 4.1667 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 4.9125 -0.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 8 1 0 0 0 8 5 1 0 0 0 9 4 1 0 0 0 10 4 1 0 0 0 5 6 1 0 0 0 M END > 4044806 > 2.18 > -1.56 > 2 > 3.2 > 0 > 1 > HBr > MFCD20441433 > 1390654-98-4 > 3-(bromomethyl)-1-isopropylpyrrolidine hydrobromide $$$$ 4044965 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0917 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 1.7042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 2.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 2.9833 0.0000 N 0 0 0 0 0 0 0 0 0 2.4167 2.0375 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2250 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7833 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 4 5 1 0 0 0 M END > 4044965 > 1.43 > -1.72 > 1 > 50.8 > 1 > 3 > FREE > MFCD19982760 > 15777-61-4 > 3-bromo-5-methoxy-1H-1,2,4-triazole $$$$ 4044994 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 4.0875 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 1.3583 0.0000 N 0 0 3 0 0 0 0 0 0 1.8375 1.3583 0.0000 N 0 0 3 0 0 0 0 0 0 1.0875 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 4.4625 2.0083 0.0000 O 0 0 0 0 0 0 0 0 0 4.4625 0.7083 0.0000 O 0 0 0 0 0 0 0 0 0 2.9625 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2.9625 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 2.0083 0.0000 O 0 0 0 0 0 0 0 0 0 5.2125 2.0083 0.0000 C 0 0 3 0 0 0 0 0 0 0.7125 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0375 0.7083 0.0000 Br 0 0 0 0 0 0 0 0 0 5.4042 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 5.9500 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 9 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 7 1 0 0 0 11 4 2 0 0 0 12 5 1 0 0 0 13 4 1 0 0 0 14 13 1 0 0 0 15 12 1 0 0 0 16 12 1 0 0 0 17 12 1 0 0 0 3 10 1 0 0 0 M END > 4044994 > 1.91 > -3.07 > 3 > 49.8 > 0 > 3 > FREE > MFCD16990579 > 112257-12-2 > tert-butyl 4-(bromoacetyl)-1-piperazinecarboxylate $$$$ 4045008 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 2.3292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 1.5000 0.0000 N 0 0 3 0 0 0 0 0 0 2.3292 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 1.6792 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 1.6792 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 8 1 0 0 0 M END > 4045008 > 1.01 > -1.48 > 2 > 20.3 > 0 > 1 > FREE > MFCD17235599 > 39221-60-8 > 2-bromo-N,N-dimethylbutanamide $$$$ 4045037 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.8625 2.3583 0.0000 N 0 0 0 0 0 0 0 0 0 2.1750 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 1.3083 0.0000 N 0 0 3 0 0 0 0 0 0 2.9875 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3625 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0.4250 0.5333 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3625 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1125 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1125 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.4875 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2375 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 10 1 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 12 1 0 0 0 12 9 2 0 0 0 4 3 1 0 0 0 11 8 2 0 0 0 M END > 4045037 > 2.31 > -2.82 > 2 > 17.8 > 0 > 1 > HBr > MFCD19104826 > 82118-51-2 > 1-(2-bromoethyl)-1H-benzimidazole hydrobromide $$$$ 4045053 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.4292 -2.8625 0.0000 N 0 0 0 0 0 0 0 0 0 3.8500 -3.4292 0.0000 N 0 0 3 0 0 0 0 0 0 4.5167 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.5250 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 3.8417 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 5.1375 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 5.1375 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7500 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7500 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 6.3625 -2.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6375 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 6 2 0 0 0 10 8 1 0 0 0 11 2 1 0 0 0 4 3 2 0 0 0 9 8 1 0 0 0 M END > 4045053 > 2.7 > -3.05 > 0 > 17.8 > 0 > 1 > FREE > MFCD09878568 > 465529-57-1 > 5-bromo-1-methyl-1H-indazole $$$$ 4045061 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 5.9417 -9.7667 0.0000 C 0 0 0 0 0 0 0 0 0 6.5542 -9.4125 0.0000 N 0 3 0 0 0 0 0 0 0 5.9417 -10.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 -10.8375 0.0000 N 0 0 0 0 0 0 0 0 0 5.3292 -9.4167 0.0000 C 0 0 0 0 0 0 0 0 0 6.5625 -10.8375 0.0000 N 0 0 0 0 0 0 0 0 0 7.1750 -9.7625 0.0000 O 0 5 0 0 0 0 0 0 0 6.5542 -8.7042 0.0000 O 0 0 0 0 0 0 0 0 0 4.7167 -9.7750 0.0000 C 0 0 0 0 0 0 0 0 0 7.1792 -11.8917 0.0000 C 0 0 3 0 0 0 0 0 0 4.7167 -10.4792 0.0000 C 0 0 0 0 0 0 0 0 0 6.5625 -11.5417 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 -9.4167 0.0000 Br 0 0 0 0 0 0 0 0 0 7.1792 -12.6042 0.0000 C 0 0 0 0 0 0 0 0 0 7.7917 -11.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.8625 -12.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 2 2 0 0 0 9 5 1 0 0 0 10 12 1 0 0 0 11 9 2 0 0 0 12 6 1 0 0 0 13 9 1 0 0 0 14 10 1 0 0 0 15 10 1 0 0 0 16 10 1 0 0 0 11 4 1 0 0 0 M CHG 2 2 1 7 -1 M END > 4045061 > 4.75 > -5.36 > 3 > 68.1 > 1 > 3 > FREE > MFCD14650451 > 1250639-63-4 > 5-bromo-N-(2,2-dimethylpropyl)-3-nitro-2-pyridinamine $$$$ 4045086 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 2.5167 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1250 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -5.0792 0.0000 O 0 0 0 0 0 0 0 0 0 1.9000 -2.9542 0.0000 O 0 0 0 0 0 0 0 0 0 3.7417 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 3.7375 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 -5.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 3 2 0 0 0 8 10 2 0 0 0 9 3 1 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 12 8 1 0 0 0 4 8 1 0 0 0 6 11 1 0 0 0 M END > 4045086 > 2.88 > -3.32 > 0 > 26.3 > 0 > 2 > FREE > MFCD09744055 > 18442-22-3 > 7-bromo-2,3-dihydro-4H-chromen-4-one $$$$ 4045089 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 5.8125 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 5.2000 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 6.4250 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 4.5875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.9750 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 7.0375 -3.0875 0.0000 O 0 0 0 0 0 0 0 0 0 3.3625 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 4.5875 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2000 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 6.4167 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 6.4292 -4.1542 0.0000 Br 0 0 0 0 0 0 0 0 0 3.9750 -2.0292 0.0000 O 0 0 0 0 0 0 0 0 0 7.0292 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.3625 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 3 2 0 0 0 8 5 2 0 0 0 9 10 1 0 0 0 10 6 2 0 0 0 11 3 1 0 0 0 12 6 1 0 0 0 13 5 1 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 4 9 2 0 0 0 M END > 4045089 > 2.78 > -3.57 > 4 > 52.6 > 0 > 4 > FREE > MFCD00048050 > 28730-78-1 > dimethyl 4-bromoisophthalate $$$$ 4045097 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 3.1542 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.8250 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 -3.2375 0.0000 N 0 0 3 0 0 0 0 0 0 3.8292 -3.4500 0.0000 N 0 0 0 0 0 0 0 0 0 4.2417 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2.5417 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 2.5417 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 4.0417 -1.6292 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 9 1 0 0 0 9 6 2 0 0 0 10 2 1 0 0 0 4 5 2 0 0 0 8 7 2 0 0 0 M END > 4045097 > 0.73 > -1.27 > 0 > 30.2 > 0 > 2 > FREE > MFCD09832893 > 55405-67-9 > 3-bromopyrazolo[1,5-a]pyrimidine $$$$ 4045099 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 5.5042 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 6.1167 -2.0917 0.0000 N 0 3 0 0 0 0 0 0 0 5.5042 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8917 -3.5167 0.0000 N 0 0 0 0 0 0 0 0 0 6.1167 -3.5167 0.0000 N 0 0 0 0 0 0 0 0 0 4.8917 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 6.1167 -4.2292 0.0000 C 0 0 3 0 0 0 0 0 0 6.7292 -2.4417 0.0000 O 0 5 0 0 0 0 0 0 0 6.1167 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 5.7667 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 6.4792 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -2.1000 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 3 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 2 2 0 0 0 10 7 1 0 0 0 11 7 1 0 0 0 12 6 1 0 0 0 13 12 2 0 0 0 14 12 1 0 0 0 13 4 1 0 0 0 11 10 1 0 0 0 M CHG 2 2 1 8 -1 M END > 4045099 > 3.35 > -3.94 > 2 > 68.1 > 1 > 3 > FREE > MFCD08692115 > 1010422-24-8 > 5-bromo-N-cyclopropyl-3-nitro-2-pyridinamine $$$$ 4045105 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 1.9542 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 -0.9375 0.0000 N 0 3 0 0 0 0 0 0 0 1.9542 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5750 -2.3625 0.0000 N 0 0 0 0 0 0 0 0 0 1.3417 -2.3625 0.0000 N 0 0 0 0 0 0 0 0 0 1.3417 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 -1.2875 0.0000 O 0 5 0 0 0 0 0 0 0 2.5667 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 2.5750 -3.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0.7292 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0.7292 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -0.9417 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9625 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 4.4125 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8042 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 3 2 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 11 9 1 0 0 0 12 10 2 0 0 0 13 10 1 0 0 0 14 9 1 0 0 0 15 11 2 0 0 0 16 11 1 0 0 0 17 16 2 0 0 0 18 15 1 0 0 0 19 17 1 0 0 0 5 12 1 0 0 0 18 19 2 0 0 0 M CHG 2 2 1 7 -1 M END > 4045105 > 4.87 > -5.71 > 3 > 68.1 > 1 > 3 > FREE > MFCD16381254 > 1307996-20-8 > 5-bromo-3-nitro-N-(1-phenylethyl)-2-pyridinamine $$$$ 4045111 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 6.5792 -4.1417 0.0000 N 0 3 0 0 0 0 0 0 0 5.9667 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9667 -5.2125 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -5.5667 0.0000 N 0 0 0 0 0 0 0 0 0 5.3542 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 4.7417 -5.2125 0.0000 C 0 0 0 0 0 0 0 0 0 7.1917 -4.4917 0.0000 O 0 5 0 0 0 0 0 0 0 6.5792 -3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 6.5792 -5.5667 0.0000 N 0 0 0 0 0 0 0 0 0 4.7417 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1292 -5.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 10 2 0 0 0 7 1 1 0 0 0 8 1 2 0 0 0 9 3 1 0 0 0 10 5 1 0 0 0 11 6 1 0 0 0 4 6 1 0 0 0 M CHG 2 1 1 7 -1 M END > 4045111 > 2.65 > -3.05 > 0 > 82.0 > 1 > 3 > FREE > MFCD07774108 > 84487-04-7 > 6-bromo-3-nitro-2-pyridinamine $$$$ 4045113 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 4.9000 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 5.5125 -2.4792 0.0000 N 0 3 0 0 0 0 0 0 0 4.9000 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 4.2875 -3.9042 0.0000 N 0 0 0 0 0 0 0 0 0 4.2875 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 6.1292 -2.8292 0.0000 O 0 5 0 0 0 0 0 0 0 5.5125 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 3.6750 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 5.5167 -3.9042 0.0000 N 0 0 0 0 0 0 0 0 0 3.6750 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 -2.4875 0.0000 Br 0 0 0 0 0 0 0 0 0 6.1292 -5.6750 0.0000 O 0 0 0 0 0 0 0 0 0 5.5167 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 6.1292 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 6.7500 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 6.7500 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 5 1 0 0 0 9 3 1 0 0 0 10 8 2 0 0 0 11 8 1 0 0 0 12 14 1 0 0 0 13 9 1 0 0 0 14 13 1 0 0 0 15 12 1 0 0 0 16 15 1 0 0 0 10 4 1 0 0 0 M CHG 2 2 1 6 -1 M END > 4045113 > 3.11 > -3.97 > 5 > 77.3 > 1 > 4 > FREE > MFCD14650450 > 1249309-23-6 > 5-bromo-N-(2-ethoxyethyl)-3-nitro-2-pyridinamine $$$$ 4045139 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 4.4292 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0542 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 3.2042 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 3.8292 -4.1792 0.0000 O 0 0 0 0 0 0 0 0 0 5.0417 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 3.2125 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 5.6667 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.6625 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 6.2875 -4.1542 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 1 2 0 0 0 8 5 2 0 0 0 9 3 2 0 0 0 10 11 2 0 0 0 11 7 1 0 0 0 12 10 1 0 0 0 4 10 1 0 0 0 6 8 1 0 0 0 M END > 4045139 > 2.28 > -2.79 > 0 > 30.2 > 0 > 2 > FREE > MFCD12196350 > 168759-60-2 > 7-bromo-4H-chromen-4-one $$$$ 4045158 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.9167 -1.3000 0.0000 N 0 3 0 0 0 0 0 0 0 2.5292 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.9125 -0.5917 0.0000 O 0 5 0 0 0 0 0 0 0 1.3000 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 4.3667 -1.2917 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3667 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 1.9167 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 7 2 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 1 2 0 0 0 10 5 1 0 0 0 11 6 1 0 0 0 12 4 1 0 0 0 6 5 1 0 0 0 M CHG 2 1 1 8 -1 M END > 4045158 > 2.82 > -2.72 > 0 > 63.4 > 1 > 3 > FREE > MFCD11101017 > 14401-60-6 > 2-bromo-5-methyl-4-nitrophenol $$$$ 4045193 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 4.6125 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.2250 -2.3417 0.0000 N 0 3 0 0 0 0 0 0 0 4.6125 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 4.0000 -3.7667 0.0000 N 0 0 0 0 0 0 0 0 0 4.0000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 -3.7667 0.0000 N 0 0 0 0 0 0 0 0 0 5.8417 -2.6917 0.0000 O 0 5 0 0 0 0 0 0 0 5.2250 -1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 3.3875 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7750 -2.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 5.2292 -4.4792 0.0000 C 0 0 3 0 0 0 0 0 0 5.8417 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 4.6167 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 4.6125 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 2 2 0 0 0 9 5 1 0 0 0 10 9 2 0 0 0 11 9 1 0 0 0 12 6 1 0 0 0 13 12 1 0 0 0 14 12 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 10 4 1 0 0 0 M CHG 2 2 1 7 -1 M END > 4045193 > 4.93 > -5.51 > 4 > 68.1 > 1 > 3 > FREE > MFCD14650436 > 1306102-61-3 > 5-bromo-N-(1-ethylpropyl)-3-nitro-2-pyridinamine $$$$ 4045196 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 4.5542 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 5.7792 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7792 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.9417 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 5.1667 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 6.3917 -4.6292 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3250 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7125 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 1.4875 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 1.4875 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 13 11 1 0 0 0 14 13 2 0 0 0 15 12 1 0 0 0 16 14 1 0 0 0 3 6 2 0 0 0 15 16 2 0 0 0 M END > 4045196 > 4.77 > -5.32 > 3 > 9.2 > 0 > 1 > FREE > MFCD13181618 > 130722-44-0 > 1-(benzyloxy)-3-bromo-5-fluorobenzene $$$$ 4045200 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.3042 -1.6792 0.0000 N 0 0 0 0 0 0 0 0 0 4.5292 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 -2.7542 0.0000 N 0 0 0 0 0 0 0 0 0 5.7542 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 6.3667 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 7 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 9 11 1 0 0 0 10 3 1 0 0 0 11 8 2 0 0 0 12 9 1 0 0 0 2 4 2 0 0 0 6 9 2 0 0 0 M END > 4045200 > 2.62 > -3.06 > 0 > 38.9 > 1 > 1 > FREE > MFCD11101002 > 891785-28-7 > 6-bromo-3-isoquinolinamine $$$$ 4045201 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 4.8917 -5.6500 0.0000 N 0 3 0 0 0 0 0 0 0 5.5042 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 6.1167 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5042 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 -5.2917 0.0000 O 0 5 0 0 0 0 0 0 0 4.8917 -6.3542 0.0000 O 0 0 0 0 0 0 0 0 0 4.8917 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 6.1167 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.7292 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 4.8917 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 6.7292 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 7.3500 -5.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2875 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 3.6750 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 3.0625 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 4 1 0 0 0 9 3 2 0 0 0 10 7 1 0 0 0 11 8 2 0 0 0 12 9 1 0 0 0 13 10 1 0 0 0 14 13 2 0 0 0 15 13 1 0 0 0 16 15 2 0 0 0 17 14 1 0 0 0 18 16 1 0 0 0 9 11 1 0 0 0 17 18 2 0 0 0 M CHG 2 1 1 5 -1 M END > 4045201 > 4.22 > -5.44 > 3 > 52.4 > 0 > 3 > FREE > MFCD13476870 > 383868-64-2 > 1-(benzyloxy)-4-bromo-2-nitrobenzene $$$$ 4045207 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 5.7542 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 6.3667 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.5250 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 6.3667 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 -4.0625 0.0000 N 0 0 0 0 0 0 0 0 0 6.9792 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 -1.9292 0.0000 N 0 0 0 0 0 0 0 0 0 6.9792 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 7.5917 -3.3542 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 4 2 0 0 0 9 3 1 0 0 0 10 8 1 0 0 0 11 8 1 0 0 0 10 6 2 0 0 0 M END > 4045207 > 1.71 > -2.23 > 1 > 69.1 > 2 > 1 > FREE > MFCD04037881 > 16313-66-9 > 2-amino-5-bromobenzamide $$$$ 4045229 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.9792 2.3458 0.0000 N 0 0 0 0 0 0 0 0 0 1.9792 1.1333 0.0000 N 0 0 3 0 0 0 0 0 0 1.5375 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.4125 2.3958 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3417 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 3.9917 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.9917 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 4.7375 0.4208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 4 2 0 0 0 10 5 2 0 0 0 11 12 2 0 0 0 12 10 1 0 0 0 2 4 1 0 0 0 11 9 1 0 0 0 M END > 4045229 > 2.69 > -3.14 > 1 > 17.8 > 0 > 1 > HBr > MFCD09702343 > 934570-40-8 > 2-(bromomethyl)-1-methyl-1H-benzimidazole hydrobromide $$$$ 4045235 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.6250 -1.0917 0.0000 N 0 0 0 0 0 0 0 0 0 1.5375 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7917 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 3.6667 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 -2.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3042 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 5 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 3 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 3 2 1 0 0 0 M END > 4045235 > 2.07 > -2.58 > 0 > 39.6 > 1 > 1 > FREE > MFCD20502407 > 1350521-56-0 > 4-bromo-5-methyl-1H-pyrrole-2-carbonitrile $$$$ 4045252 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.4042 2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 2.0167 2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 3.6208 0.0000 N 0 0 0 0 0 0 0 0 0 1.7792 3.6208 0.0000 N 0 0 3 0 0 0 0 0 0 0.0875 2.6708 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7292 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 2.2250 4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 5 4 1 0 0 0 M END > 4045252 > 1.27 > -1.69 > 1 > 39.9 > 0 > 3 > FREE > MFCD19103657 > 1306739-06-9 > 3-bromo-5-methoxy-1-methyl-1H-1,2,4-triazole $$$$ 4045324 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 3.1042 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 4.4042 2.1625 0.0000 N 0 0 3 0 0 0 0 0 0 2.4542 3.2958 0.0000 N 0 0 0 0 0 0 0 0 0 2.4542 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 3.1042 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 1.7875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8042 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 5.0500 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 4.4042 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 7 2 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 10 4 1 0 0 0 11 3 1 0 0 0 12 3 1 0 0 0 10 8 2 0 0 0 M END > 4045324 > 0.49 > -1.29 > 1 > 33.2 > 0 > 2 > FREE > MFCD01788370 > 292170-96-8 > 5-bromo-N,N-dimethylnicotinamide $$$$ 4045359 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3500 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.7417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9750 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 2.9542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 1.0292 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 3 5 1 0 0 0 M END > 4045359 > 1.82 > -2.15 > 1 > 38.9 > 0 > 3 > FREE > MFCD26938385 > 1784408-02-1 > 5-bromo-3-isopropyl-1,2,4-oxadiazole $$$$ 4045366 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 4.8167 -1.6042 0.0000 N 0 0 0 0 0 0 0 0 0 4.3292 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 -2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 5.6000 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6000 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 6.2667 -3.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 6 3 0 0 0 5 7 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 5 1 0 0 0 3 5 1 0 0 0 M END > 4045366 > 1.61 > -2.09 > 0 > 39.6 > 1 > 1 > FREE > MFCD20502410 > 1221435-18-2 > 4-bromo-1H-pyrrole-2-carbonitrile $$$$ 4045438 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.8667 1.8458 0.0000 N 0 0 3 0 0 0 0 0 0 1.4292 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 3.1917 0.4208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6375 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 6 3 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 10 3 1 0 0 0 4 5 1 0 0 0 M END > 4045438 > 1.71 > -2.38 > 0 > 28.7 > 0 > 1 > FREE > MFCD20502411 > 142057-56-5 > 4-bromo-1,5-dimethyl-1H-pyrrole-2-carbonitrile $$$$ 4045491 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.6542 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 1.2333 0.0000 N 0 0 3 0 0 0 0 0 0 3.8125 1.4583 0.0000 N 0 0 0 0 0 0 0 0 0 3.1000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 3.8125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 2.8667 3.1583 0.0000 Br 0 0 0 0 0 0 0 0 0 2.8667 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 2.4833 0.0000 O 0 0 0 0 0 0 0 0 0 4.4167 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 5 1 0 0 0 12 10 1 0 0 0 3 5 2 0 0 0 M END > 4045491 > 1.11 > -1.85 > 2 > 44.1 > 0 > 3 > FREE > MFCD19691762 > 660408-08-2 > methyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate $$$$ 4045497 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 4.4042 -2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 5.4875 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 -1.0042 0.0000 N 0 0 0 0 0 0 0 0 0 3.3542 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2750 -1.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7167 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 5 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 7 3 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 2 3 1 0 0 0 M END > 4045497 > 2.6 > -3.14 > 1 > 39.6 > 1 > 1 > FREE > MFCD21364404 > 1354783-31-5 > 4-bromo-5-ethyl-1H-pyrrole-2-carbonitrile $$$$ 4045498 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.8250 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 2.4292 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.4500 3.6125 0.0000 N 0 0 0 0 0 0 0 0 0 2.1917 3.6125 0.0000 N 0 0 3 0 0 0 0 0 0 3.1417 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 2.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0.5042 2.6708 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6375 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 6 3 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 5 4 1 0 0 0 M END > 4045498 > 0.65 > -1.38 > 0 > 54.5 > 0 > 3 > FREE > MFCD20502412 > 1350521-71-9 > 3-bromo-1-methyl-1H-1,2,4-triazole-5-carbonitrile $$$$ 4045515 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.1250 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 1.8375 0.9625 0.0000 N 0 0 3 0 0 0 0 0 0 1.8375 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 1.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4417 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 4 3 1 0 0 0 M END > 4045515 > 0.82 > -1.19 > 0 > 30.7 > 0 > 2 > FREE > MFCD21364405 > 56616-93-4 > 3-bromo-1,5-dimethyl-1H-1,2,4-triazole $$$$ 4045598 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 10.0833 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 10.7042 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 9.4667 -8.0292 0.0000 C 0 0 3 0 0 0 0 0 0 11.3167 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 8.8542 -7.6750 0.0000 N 0 0 0 0 0 0 0 0 0 11.9375 -8.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 10.0833 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 10.7042 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 11.3167 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 9.4667 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 1 2 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 4 9 1 0 0 0 M END > 4045598 > 2.27 > -1.59 > 1 > 26.0 > 1 > 1 > FREE > MFCD07780647 > 74877-08-0 > 1-(3-bromophenyl)ethanamine $$$$ 4045629 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.0875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 2.2833 0.0000 N 0 0 3 0 0 0 0 0 0 0.4792 2.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0.7125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0875 1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2333 2.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4042 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 4 5 1 0 0 0 M END > 4045629 > -0.11 > -0.41 > 0 > 20.3 > 0 > 1 > FREE > MFCD16877739 > 33693-57-1 > 3-bromo-1-methyl-2-pyrrolidinone $$$$ 4045633 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 2.3667 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 1.7625 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 1.9917 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 2.9792 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.7417 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 1.0500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 0.3625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 5 3 1 0 0 0 M END > 4045633 > 0.21 > -0.57 > 1 > 38.9 > 0 > 3 > FREE > MFCD22422032 > 540524-13-8 > 3-(bromomethyl)-1,2,4-oxadiazole $$$$ 4045641 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 3.1042 1.8958 0.0000 N 0 0 3 0 0 0 0 0 0 2.1250 2.6083 0.0000 N 0 0 0 0 0 0 0 0 0 1.8917 1.8958 0.0000 N 0 0 0 0 0 0 0 0 0 2.5000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 5.0917 1.9333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5000 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 0.7083 0.0000 Br 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 9 1 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 2 3 1 0 0 0 M END > 4045641 > 0.37 > -0.9 > 2 > 30.7 > 0 > 2 > HBr > MFCD27756487 > 1417355-34-0 > 4-(2-bromoethyl)-3-methyl-4H-1,2,4-triazole hydrobromide $$$$ 4045654 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.8042 1.5708 0.0000 N 0 0 3 0 0 0 0 0 0 1.0667 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.9917 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 1.6792 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 2.1792 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 1.9208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 2 1 0 0 0 3 4 1 0 0 0 7 9 2 0 0 0 M END > 4045654 > 2.11 > -2.45 > 0 > 30.2 > 0 > 2 > FREE > MFCD11111699 > 4922-68-3 > 3-bromo[1,2,4]triazolo[4,3-a]pyridine $$$$ 4045670 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 0.7542 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 1.5667 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0.8292 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 1.9417 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0.2792 1.8833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9417 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2.6917 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 4 1 0 0 0 8 2 2 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 2 5 1 0 0 0 10 9 2 0 0 0 M END > 4045670 > 1.73 > -2.12 > 0 > 41.6 > 1 > 2 > FREE > MFCD08669476 > 68618-36-0 > 3-bromo-1H-pyrazolo[3,4-b]pyridine $$$$ 4045674 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.6417 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 1.9292 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6417 1.6208 0.0000 N 0 0 3 0 0 0 0 0 0 1.4875 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7375 1.2458 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6917 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0.9625 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 7 1 0 0 0 2 4 2 0 0 0 M END > 4045674 > 2.28 > -2.53 > 1 > 17.8 > 0 > 1 > FREE > MFCD22548406 > 1393728-48-7 > 4-bromo-5-ethyl-1-methyl-1H-pyrazole $$$$ 4045679 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 2.4042 1.1375 0.0000 N 0 0 0 0 0 0 0 0 0 1.8000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 3.0125 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 1.0875 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 0.4333 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7250 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 3 5 1 0 0 0 M END > 4045679 > 0.47 > -0.89 > 1 > 38.9 > 0 > 3 > FREE > MFCD16250353 > 959406-40-7 > 3-(bromomethyl)-5-methyl-1,2,4-oxadiazole $$$$ 4045681 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.2167 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 2.0708 0.0000 N 0 0 3 0 0 0 0 0 0 1.7792 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 2.0042 0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4625 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0.4625 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 1 1 0 0 0 7 6 3 0 0 0 8 4 1 0 0 0 9 2 1 0 0 0 10 3 1 0 0 0 11 5 1 0 0 0 2 5 1 0 0 0 M END > 4045681 > 2.14 > -2.85 > 0 > 28.7 > 0 > 1 > FREE > MFCD22548407 > 1393728-46-5 > 4-bromo-1,2,5-trimethyl-1H-pyrrole-3-carbonitrile $$$$ 4045682 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 0.9792 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 1.7292 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 3.0333 0.0000 N 0 0 3 0 0 0 0 0 0 1.3542 3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0.7500 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 1.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6750 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 4 3 1 0 0 0 M END > 4045682 > 0.82 > -1.19 > 0 > 30.7 > 0 > 2 > FREE > MFCD22066399 > 56616-96-7 > 5-bromo-1,3-dimethyl-1H-1,2,4-triazole $$$$ 4045685 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.6875 1.6708 0.0000 N 0 0 3 0 0 0 0 0 0 1.1875 2.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0.5000 1.9208 0.0000 N 0 0 0 0 0 0 0 0 0 1.3125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 1.1750 0.0000 N 0 0 0 0 0 0 0 0 0 2.4375 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4375 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 2.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 6 1 0 0 0 5 3 1 0 0 0 9 7 2 0 0 0 M END > 4045685 > 1.09 > -1.58 > 0 > 43.1 > 0 > 3 > FREE > MFCD22575218 > 242815-90-3 > 5-bromotetrazolo[1,5-a]pyridine $$$$ 4045694 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.4042 2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 1.7792 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.9083 0.0000 N 0 0 3 0 0 0 0 0 0 1.0292 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2250 4.2167 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7292 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0.0875 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 5 2 2 0 0 0 M END > 4045694 > 2.28 > -2.53 > 1 > 17.8 > 0 > 1 > FREE > MFCD21666883 > 61592-32-3 > 4-bromo-3-ethyl-1-methyl-1H-pyrazole $$$$ 4045697 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.3542 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 2.9625 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 1.6417 1.2250 0.0000 C 0 0 3 0 0 0 0 0 0 3.5667 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 2.1708 0.0000 N 0 0 0 0 0 0 0 0 0 2.5875 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 1.2292 1.8583 0.0000 F 0 0 0 0 0 0 0 0 0 0.9792 0.8750 0.0000 F 0 0 0 0 0 0 0 0 0 1.9292 0.5333 0.0000 F 0 0 0 0 0 0 0 0 0 4.2792 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 1.7250 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 4 5 2 0 0 0 M END > 4045697 > 1.48 > -2.15 > 2 > 38.9 > 0 > 3 > FREE > MFCD26938426 > 1609396-23-7 > 3-(bromomethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole $$$$ 4045716 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.0250 2.0000 0.0000 N 0 0 3 0 0 0 0 0 0 1.5875 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2.0250 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7417 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7917 2.7125 0.0000 C 0 0 3 0 0 0 0 0 0 2.7417 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8375 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.0875 1.3958 0.0000 N 0 0 0 0 0 0 0 0 0 2.2917 3.2708 0.0000 F 0 0 0 0 0 0 0 0 0 1.0625 2.8708 0.0000 F 0 0 0 0 0 0 0 0 0 3.3417 0.5833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 4 2 0 0 0 7 2 1 0 0 0 8 7 3 0 0 0 9 5 1 0 0 0 10 5 1 0 0 0 11 6 1 0 0 0 6 3 1 0 0 0 M END > 4045716 > 1.45 > -2.32 > 1 > 28.7 > 0 > 1 > FREE > MFCD26940361 > 1559067-57-0 > 4-bromo-1-(difluoromethyl)-1H-pyrrole-2-carbonitrile $$$$ 4045726 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3500 1.0583 0.0000 S 0 0 0 0 0 0 0 0 0 1.9750 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 1.7417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.7250 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 1.0292 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 0.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4667 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 5 2 1 0 0 0 M END > 4045726 > 2.41 > -2.77 > 1 > 25.8 > 0 > 2 > FREE > MFCD09965539 > 1019111-62-6 > 2-bromo-5-isopropyl-1,3,4-thiadiazole $$$$ 4045731 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.8125 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2.5250 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 1.8125 0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 2.9667 0.8375 0.0000 N 0 0 0 0 0 0 0 0 0 2.5250 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7542 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 5 1 0 0 0 4 2 1 0 0 0 M END > 4045731 > 0.91 > -1.27 > 1 > 38.9 > 0 > 3 > FREE > MFCD18785611 > 90507-32-7 > 3-(bromomethyl)-4-methyl-1,2,5-oxadiazole $$$$ 4045732 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.8000 1.5833 0.0000 N 0 0 3 0 0 0 0 0 0 1.3625 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 2.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0.6125 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1375 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 3.1167 0.1625 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0667 2.8583 0.0000 F 0 0 0 0 0 0 0 0 0 0.8375 2.4583 0.0000 F 0 0 0 0 0 0 0 0 0 3.1167 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 3 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 6 1 0 0 0 12 3 1 0 0 0 5 4 1 0 0 0 M END > 4045732 > 1.91 > -2.81 > 1 > 28.7 > 0 > 1 > FREE > MFCD26940362 > 1559064-11-7 > 4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carbonitrile $$$$ 4045743 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 1.7542 0.3750 0.0000 N 0 0 3 0 0 0 0 0 0 0.7750 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0.5417 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 1.1500 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1.5250 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7375 0.4208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0250 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 4.4875 -0.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 2 3 1 0 0 0 M END > 4045743 > 0.11 > -0.58 > 2 > 30.7 > 0 > 2 > HBr > MFCD27756482 > 1417360-85-0 > 4-(2-bromoethyl)-4H-1,2,4-triazole hydrobromide $$$$ 4045749 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.3917 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 1.7875 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 3.0000 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 1.0750 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 0.3833 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7125 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 8 1 0 0 0 3 5 1 0 0 0 M END > 4045749 > 1.0 > -1.45 > 2 > 38.9 > 0 > 3 > FREE > MFCD22422034 > 1393728-47-6 > 3-(bromomethyl)-5-ethyl-1,2,4-oxadiazole $$$$ 4045758 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.5750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 0.7333 0.0000 N 0 0 3 0 0 0 0 0 0 0.8625 1.7208 0.0000 N 0 0 0 0 0 0 0 0 0 2.2250 1.8583 0.0000 N 0 0 0 0 0 0 0 0 0 2.2250 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0.8625 0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0.4167 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.5250 0.3583 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 9 1 0 0 0 9 4 2 0 0 0 10 8 1 0 0 0 6 7 2 0 0 0 5 8 2 0 0 0 M END > 4045758 > 0.26 > -0.88 > 0 > 43.1 > 0 > 3 > FREE > MFCD09971401 > 89167-24-8 > 6-bromo[1,2,4]triazolo[1,5-a]pyrimidine $$$$ 4045772 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 2.2500 1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0.7500 1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0.0000 1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1250 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.8750 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 2 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 5 2 1 0 0 0 M END > 4045772 > 2.08 > -2.3 > 0 > 0.0 > 0 > 0 > FREE > MFCD07357446 > 32358-88-6 > 4-bromotetrahydro-2H-thiopyran $$$$ 4045793 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.6000 1.8083 0.0000 N 0 0 0 0 0 0 0 0 0 2.2042 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0.9917 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.2250 2.9583 0.0000 N 0 0 0 0 0 0 0 0 0 1.9750 2.9583 0.0000 O 0 0 0 0 0 0 0 0 0 2.9167 2.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0.2792 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 2.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4750 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.0750 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 4 5 1 0 0 0 M END > 4045793 > 1.35 > -1.85 > 2 > 38.9 > 0 > 3 > FREE > MFCD22422035 > 1312700-11-0 > 3-(bromomethyl)-5-isopropyl-1,2,4-oxadiazole $$$$ 4045794 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 6.2833 -10.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.7625 -11.5042 0.0000 C 0 0 0 0 0 0 0 0 0 6.7625 -10.1708 0.0000 C 0 0 0 0 0 0 0 0 0 7.5500 -10.4167 0.0000 N 0 0 0 0 0 0 0 0 0 7.5500 -11.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.4583 -10.8292 0.0000 C 0 0 0 0 0 0 0 0 0 4.6333 -10.8292 0.0000 N 0 0 0 0 0 0 0 0 0 6.5125 -12.2875 0.0000 Br 0 0 0 0 0 0 0 0 0 6.5125 -9.3708 0.0000 C 0 0 0 0 0 0 0 0 0 8.2167 -11.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 6 3 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 5 1 0 0 0 4 5 1 0 0 0 M END > 4045794 > 2.68 > -3.21 > 0 > 39.6 > 1 > 1 > FREE > MFCD21336982 > 562074-42-4 > 4-bromo-2,5-dimethyl-1H-pyrrole-3-carbonitrile $$$$ 4046131 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 3.1292 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 2.2500 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 4.5542 3.1333 0.0000 S 0 0 0 0 0 0 0 0 0 5.7667 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0.7500 2.3833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 5 4 1 0 0 0 M END > 4046131 > 1.01 > -1.38 > 0 > 51.8 > 1 > 2 > FREE > MFCD13193591 > 1101173-93-6 > 3-bromo-1,2,4-thiadiazol-5-amine $$$$ 4046211 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.5000 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 3.7500 2.0500 0.0000 C 0 0 3 0 0 0 0 0 0 6.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0000 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 7 2 1 0 0 0 M END > 4046211 > 1.45 > -1.75 > 1 > 9.2 > 0 > 1 > FREE > MFCD08235012 > 116131-44-3 > 3-(bromomethyl)tetrahydro-2H-pyran $$$$ 4046328 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.8292 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 2.2542 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9750 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5958 -1.3917 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6875 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0.8292 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 2 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 4 2 0 0 0 12 8 1 0 0 0 9 11 1 0 0 0 M END > 4046328 > 1.28 > -1.97 > 3 > 39.2 > 0 > 3 > FREE > MFCD11045049 > 907191-65-5 > methyl (6-bromo-2-pyridinyl)acetate $$$$ 4046482 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.3417 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 4.6417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 3.3417 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 5.9417 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 2.0417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 8.5417 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 8 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 10 1 0 0 0 10 6 2 0 0 0 11 7 1 0 0 0 12 9 1 0 0 0 5 3 2 0 0 0 4 9 2 0 0 0 M END > 4046482 > 0.71 > -1.45 > 0 > 51.6 > 0 > 4 > FREE > MFCD08706339 > 91225-51-3 > 2-bromo-6-methylpyrazino[2,3-b]pyrazine $$$$ 4046535 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.6042 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7375 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7375 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 3.4667 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4667 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 2.6042 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 2.6042 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8667 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 4 2 0 0 0 8 1 1 0 0 0 9 2 1 0 0 0 6 3 2 0 0 0 M END > 4046535 > -0.65 > -1.48 > 0 > 45.8 > 1 > 2 > FREE > MFCD09999225 > 89089-19-0 > 5-bromo-6-chloro-4(3H)-pyrimidinone $$$$ 4046557 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.0542 3.0000 0.0000 N 0 0 3 0 0 0 0 0 0 3.0542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 4.3542 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 4.8875 0.0000 Br 0 0 0 0 0 0 0 0 0 6.9542 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 5 2 0 0 0 9 8 1 0 0 0 10 3 1 0 0 0 11 8 1 0 0 0 4 6 1 0 0 0 9 7 2 0 0 0 M END > 4046557 > 2.37 > -2.79 > 0 > 17.3 > 0 > 1 > FREE > MFCD12827770 > 1186405-11-7 > 3-bromo-6-fluoroimidazo[1,2-a]pyridine $$$$ 4046770 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.7625 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4542 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 2.5542 -1.1167 0.0000 S 0 0 0 0 0 0 0 0 0 1.7667 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.0500 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 2.9542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0500 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 0.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 4 2 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 8 1 0 0 0 2 6 2 0 0 0 7 8 1 0 0 0 M END > 4046770 > 1.74 > -2.26 > 0 > 25.8 > 0 > 2 > FREE > MFCD07375013 > 886372-88-9 > 6-bromo[1,3]thiazolo[5,4-b]pyridine $$$$ 4047192 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.4542 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 2.5542 -1.1167 0.0000 S 0 0 0 0 0 0 0 0 0 1.7625 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0500 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 1.0500 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 0.2333 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7792 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 2 0 0 0 7 4 2 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 8 1 0 0 0 11 5 1 0 0 0 3 2 1 0 0 0 9 6 1 0 0 0 M END > 4047192 > 1.99 > -2.57 > 0 > 25.8 > 0 > 2 > FREE > MFCD07375016 > 886372-92-5 > 6-bromo-2-methyl[1,3]thiazolo[5,4-b]pyridine $$$$ 4047435 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 3.0542 3.0000 0.0000 N 0 0 3 0 0 0 0 0 0 3.0542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 1.6292 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 4.3542 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 2 2 0 0 0 5 7 2 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 8 1 0 0 0 5 4 1 0 0 0 9 3 2 0 0 0 M END > 4047435 > 0.26 > -0.88 > 0 > 43.1 > 0 > 3 > FREE > MFCD09994391 > 1019023-12-1 > 6-bromo[1,2,4]triazolo[4,3-a]pyrimidine $$$$ 4047516 Accelrys06182113592D 1 1.00000 0.00000 0 15 14 0 0 0 999 V2000 -0.3458 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5833 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0.6667 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -1.0542 0.0000 N 0 0 3 0 0 0 0 0 0 -0.7333 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 0.8000 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0375 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3458 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5125 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5125 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 -1.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.3667 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 6 2 0 0 0 10 6 1 0 0 0 11 9 1 0 0 0 12 10 2 0 0 0 13 12 1 0 0 0 5 4 1 0 0 0 13 11 2 0 0 0 M END > 4047516 > 2.99 > -3.48 > 1 > 17.8 > 0 > 1 > HCl H2O > MFCD28024785 > 105994-55-6 > 4-bromo-1-methyl-3-phenyl-1H-pyrazole hydrochloride hydrate $$$$ 4047602 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 6.9667 -3.2375 0.0000 N 0 0 0 0 0 0 0 0 0 6.2542 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 7.6792 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 7.6792 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 8.4000 -1.5917 0.0000 Br 0 0 0 0 0 0 0 0 0 5.5417 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 6 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 11 1 0 0 0 11 9 1 0 0 0 4 2 1 0 0 0 10 8 1 0 0 0 M END > 4047602 > 3.44 > -3.69 > 0 > 12.9 > 0 > 1 > FREE > MFCD11111668 > 82132-68-1 > 3-bromo-5,6,7,8-tetrahydroquinoline $$$$ 4047731 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 4.5000 2.0500 0.0000 C 0 0 3 0 0 0 0 0 0 5.7917 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 5.7917 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 2.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0.7500 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2500 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 2.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 3 2 1 0 0 0 M END > 4047731 > 0.94 > -0.7 > 2 > 20.2 > 1 > 1 > FREE > MFCD09908100 > 21994-20-7 > 2-bromo-1-cyclopropylethanol $$$$ 4048808 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.3417 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 2.0417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 3.3417 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 5.9417 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0.7500 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 6 3 2 0 0 0 M END > 4048808 > 1.74 > -2.17 > 1 > 35.0 > 0 > 3 > FREE > MFCD19382397 > 4319-87-3 > 5-bromo-4-methoxy-6-methylpyrimidine $$$$ 4048919 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 4.1000 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 4.0167 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.7917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2125 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -3.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 4.8167 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 6.2500 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 8 1 0 0 0 7 1 1 0 0 0 8 9 1 0 0 0 9 7 1 0 0 0 4 5 2 0 0 0 M END > 4048919 > 2.88 > -3.04 > 3 > 13.1 > 0 > 1 > FREE > MFCD11613484 > 92513-83-2 > 2-(3-bromopropyl)furan $$$$ 4049086 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 4.5000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 2.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0.7500 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2500 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 2.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 6.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 6.7500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 7.5000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 9 1 0 0 0 10 8 2 0 0 0 M END > 4049086 > 1.82 > -1.71 > 2 > 20.2 > 1 > 1 > FREE > MFCD00540454 > 2425-28-7 > 2-bromo-1-phenylethanol $$$$ 4049108 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 6.1917 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 5.7125 -2.9042 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -1.8375 0.0000 N 0 0 3 0 0 0 0 0 0 4.9292 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 7.0167 -2.2417 0.0000 C 0 0 3 0 0 0 0 0 0 4.2125 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 5.9542 -0.7917 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5042 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 7.4292 -2.9542 0.0000 F 0 0 0 0 0 0 0 0 0 7.6167 -1.6750 0.0000 F 0 0 0 0 0 0 0 0 0 7.1917 -1.4292 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 2 1 0 0 0 10 7 2 0 0 0 11 8 2 0 0 0 12 6 1 0 0 0 13 6 1 0 0 0 14 6 1 0 0 0 5 4 1 0 0 0 11 10 1 0 0 0 M END > 4049108 > 3.16 > -3.83 > 1 > 17.3 > 0 > 1 > FREE > MFCD11111688 > 503172-42-7 > 3-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine $$$$ 4049243 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 4.6417 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 3.3417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 5.9417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 2.0417 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 5.9417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 8 2 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 5 1 0 0 0 10 6 2 0 0 0 11 10 1 0 0 0 4 3 1 0 0 0 7 11 2 0 0 0 M END > 4049243 > 0.25 > -2.26 > 0 > 51.6 > 0 > 4 > FREE > MFCD20327970 > 882856-62-4 > 2-bromopyrazino[2,3-b]pyrazine $$$$ 4049766 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 5.8417 -3.1542 0.0000 N 0 0 0 0 0 0 0 0 0 6.5542 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8375 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 6.5542 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 7.2667 -3.1500 0.0000 Br 0 0 0 0 0 0 0 0 0 5.8292 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 4.4125 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 4.4125 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 3 2 0 0 0 10 5 2 0 0 0 11 9 1 0 0 0 12 11 2 0 0 0 4 6 2 0 0 0 12 10 1 0 0 0 M END > 4049766 > 3.38 > -3.71 > 0 > 12.9 > 0 > 1 > FREE > MFCD08705663 > 64658-04-4 > 2-bromo-4-methylquinoline $$$$ 4050415 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 5.3375 -1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 4.6667 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7500 -3.0292 0.0000 N 0 0 0 0 0 0 0 0 0 4.9250 -3.0292 0.0000 N 0 0 0 0 0 0 0 0 0 6.0042 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 3.8875 -1.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 6.7917 -1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 5 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 4 3 1 0 0 0 M END > 4050415 > 0.67 > 0.43 > 0 > 41.6 > 1 > 2 > FREE > MFCD09055371 > 7343-33-1 > 5-bromo-1H-1,2,4-triazole $$$$ 4051121 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.1792 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 -7.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7625 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9250 -5.9917 0.0000 F 0 0 0 0 0 0 0 0 0 2.4875 -5.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4417 -8.4750 0.0000 O 0 0 0 0 0 0 0 0 0 3.9250 -7.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 3 1 0 0 0 10 1 1 0 0 0 6 4 1 0 0 0 M END > 4051121 > 3.31 > -2.94 > 0 > 20.2 > 1 > 1 > FREE > MFCD22414511 > 1262516-23-3 > 4-bromo-3-fluoro-2-methylphenol $$$$ 4053281 Accelrys06182113592D 1 1.00000 0.00000 0 9 10 0 0 0 999 V2000 5.9792 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 6.1625 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 6.7667 -1.6000 0.0000 C 0 0 2 0 0 0 0 0 0 6.1625 -2.6542 0.0000 C 0 0 2 0 0 0 0 0 0 6.7667 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 5.5542 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 7.3792 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 -1.5917 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 3 2 1 0 0 0 4 1 1 1 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 3 8 1 1 0 0 9 8 1 0 0 0 6 7 1 0 0 0 5 3 1 0 0 0 M END > 4053281 > 1.3 > -1.7 > 1 > 9.2 > 0 > 1 > FREE > MFCD28897218 > 1864003-02-0 > rac-(1R,2S,4S)-2-(bromomethyl)-7-oxabicyclo[2.2.1]heptane $$$$ 4054467 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 3.5167 -8.7542 0.0000 N 0 0 0 0 0 0 0 0 0 5.7750 -8.7542 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2375 -5.8500 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2292 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 4.9500 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.8000 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 4 1 0 0 0 9 10 1 0 0 0 10 6 2 0 0 0 9 4 2 0 0 0 M END > 4054467 > 1.6 > -0.62 > 2 > 12.9 > 0 > 1 > HBr > MFCD16988656 > 41039-91-2 > 3-(2-bromoethyl)pyridine hydrobromide $$$$ 4054989 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.2042 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.2042 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.4875 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.4875 -5.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7792 -7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -8.4792 0.0000 O 0 0 0 0 0 0 0 0 0 3.9167 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 10 9 1 0 0 0 4 7 2 0 0 0 M END > 4054989 > 3.48 > -3.06 > 1 > 20.2 > 1 > 1 > FREE > MFCD16997652 > 99873-30-0 > 4-bromo-3-ethylphenol $$$$ 4056264 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 10.1625 -7.2750 0.0000 C 0 0 0 0 0 0 0 0 0 10.1625 -8.6917 0.0000 N 0 0 0 0 0 0 0 0 0 10.7667 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 9.5500 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 10.7667 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 9.5500 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 10.1625 -6.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 11.3875 -7.2667 0.0000 O 0 0 0 0 0 0 0 0 0 8.9292 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 11.9917 -7.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 4 2 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 8 1 0 0 0 2 5 2 0 0 0 M END > 4056264 > 2.15 > -2.51 > 1 > 22.1 > 0 > 2 > FREE > MFCD17168572 > 1256804-48-4 > 4-bromo-5-methoxy-2-methylpyridine $$$$ 4058285 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 15.2000 -4.8417 0.0000 S 0 0 3 0 0 0 0 0 0 14.5792 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 14.5792 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 14.8375 -4.2167 0.0000 O 0 0 0 0 0 0 0 0 0 15.5625 -5.4625 0.0000 O 0 0 0 0 0 0 0 0 0 13.9625 -6.2667 0.0000 N 0 0 0 0 0 0 0 0 0 15.1917 -6.2875 0.0000 Br 0 0 0 0 0 0 0 0 0 15.8167 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 13.9625 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 13.3500 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 13.3500 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 2 0 0 0 6 3 2 0 0 0 7 3 1 0 0 0 8 1 1 0 0 0 9 2 2 0 0 0 10 11 2 0 0 0 11 9 1 0 0 0 6 10 1 0 0 0 M END > 4058285 > -0.03 > -0.9 > 1 > 47.0 > 0 > 3 > FREE > MFCD14702655 > 1209459-11-9 > 2-bromo-3-(methylsulfonyl)pyridine $$$$ 4058880 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 10.3667 -7.9375 0.0000 N 0 0 0 0 0 0 0 0 0 10.7167 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 11.2917 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 11.0667 -7.9375 0.0000 N 0 0 3 0 0 0 0 0 0 10.1417 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 11.9667 -7.0417 0.0000 Br 0 0 0 0 0 0 0 0 0 9.4667 -7.0417 0.0000 C 0 0 3 0 0 0 0 0 0 11.4792 -8.5042 0.0000 C 0 0 0 0 0 0 0 0 0 9.3167 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 8.9417 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 10 7 1 0 0 0 2 3 2 0 0 0 M END > 4058880 > 2.58 > -2.89 > 1 > 17.8 > 0 > 1 > FREE > MFCD22398329 > 1780931-99-8 > 5-bromo-3-isopropyl-1-methyl-1H-pyrazole $$$$ 4060462 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 8.2792 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 7.3500 -2.8792 0.0000 N 0 0 0 0 0 0 0 0 0 8.0625 -2.8792 0.0000 N 0 0 3 0 0 0 0 0 0 7.7042 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 7.1292 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 8.9542 -1.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 6.4542 -1.9917 0.0000 Br 0 0 0 0 0 0 0 0 0 8.4750 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 5 2 2 0 0 0 M END > 4060462 > 2.08 > -2.4 > 0 > 17.8 > 0 > 1 > FREE > MFCD22395740 > 1785538-05-7 > 3-bromo-5-chloro-1-methyl-1H-pyrazole $$$$ 4061539 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.7792 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -5.9750 0.0000 O 0 0 0 0 0 0 0 0 0 2.4917 -8.4875 0.0000 F 0 0 0 0 0 0 0 0 0 2.4875 -5.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0542 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 4 1 0 0 0 10 1 1 0 0 0 4 6 2 0 0 0 M END > 4061539 > 3.31 > -2.94 > 0 > 20.2 > 1 > 1 > FREE > MFCD22414738 > 1559064-08-2 > 6-bromo-3-fluoro-2-methylphenol $$$$ 4061731 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 7.5042 -5.3958 0.0000 N 0 0 0 0 0 0 0 0 0 6.7750 -5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 6.0625 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 6.0708 -3.7708 0.0000 Br 0 0 0 0 0 0 0 0 0 6.7833 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 7.5125 -6.2208 0.0000 C 0 0 0 0 0 0 0 0 0 5.3333 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 6.0958 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 6.7958 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 8.7792 -5.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 3 1 0 0 0 8 9 2 0 0 0 9 6 1 0 0 0 3 8 1 0 0 0 M END > 4061731 > 1.89 > -0.87 > 1 > 12.9 > 0 > 1 > HBr > MFCD08437504 > 1189920-82-8 > 2-(bromomethyl)-3-methylpyridine hydrobromide $$$$ 4063090 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 5.1292 -3.8167 0.0000 N 0 0 3 0 0 0 0 0 0 5.1292 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 -2.8792 0.0000 N 0 0 0 0 0 0 0 0 0 5.8042 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 6.2250 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 -3.1042 0.0000 N 0 0 0 0 0 0 0 0 0 4.5125 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 6.0292 -4.7042 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 9 1 0 0 0 8 1 1 0 0 0 9 8 2 0 0 0 10 5 2 0 0 0 11 4 1 0 0 0 6 3 1 0 0 0 5 7 1 0 0 0 M END > 4063090 > 0.91 > -1.54 > 0 > 50.2 > 1 > 2 > FREE > MFCD22395500 > 689297-67-4 > 3-bromoimidazo[1,2-a]pyrazin-8(7H)-one $$$$ 4064018 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.7750 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 1.7750 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 -7.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1917 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -6.0125 0.0000 F 0 0 0 0 0 0 0 0 0 2.4875 -5.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5167 -8.4792 0.0000 O 0 0 0 0 0 0 0 0 0 3.9167 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 6 1 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 4 1 0 0 0 9 3 1 0 0 0 10 6 1 0 0 0 4 5 2 0 0 0 M END > 4064018 > 3.31 > -2.94 > 0 > 20.2 > 1 > 1 > FREE > MFCD22414503 > 1600166-21-9 > 4-bromo-5-fluoro-2-methylphenol $$$$ 4065025 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 10.5000 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 10.7250 -8.1792 0.0000 N 0 0 0 0 0 0 0 0 0 11.0750 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 11.6500 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 11.4250 -8.1792 0.0000 N 0 0 3 0 0 0 0 0 0 9.8250 -7.2875 0.0000 C 0 0 3 0 0 0 0 0 0 12.3250 -7.2875 0.0000 Br 0 0 0 0 0 0 0 0 0 9.6750 -6.5917 0.0000 F 0 0 0 0 0 0 0 0 0 9.3000 -7.7667 0.0000 F 0 0 0 0 0 0 0 0 0 9.1125 -7.2875 0.0000 F 0 0 0 0 0 0 0 0 0 11.8375 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 5 1 0 0 0 4 5 1 0 0 0 M END > 4065025 > 1.9 > -2.49 > 0 > 17.8 > 0 > 1 > FREE > MFCD16616796 > 524740-42-9 > 5-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole $$$$ 4065156 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.1417 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3750 -4.5792 0.0000 N 0 0 0 0 0 0 0 0 0 3.1417 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -5.6417 0.0000 N 0 0 0 0 0 0 0 0 0 3.7542 -3.5125 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3750 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 9 1 2 0 0 0 10 11 2 0 0 0 11 9 1 0 0 0 5 10 1 0 0 0 7 3 1 0 0 0 M END > 4065156 > 1.6 > -2.09 > 0 > 25.8 > 0 > 2 > FREE > MFCD00234383 > 68336-81-2 > 5-bromo-1,6-naphthyridine $$$$ 4065972 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.6542 -1.9917 0.0000 N 0 0 3 0 0 0 0 0 0 3.0417 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2.4250 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 3.0417 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 -0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 3.6542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 5.5042 -0.9250 0.0000 Br 0 0 0 0 0 0 0 0 0 4.8917 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 8 1 1 0 0 0 9 10 1 0 0 0 10 6 1 0 0 0 5 7 1 0 0 0 M END > 4065972 > 0.84 > -1.42 > 1 > 20.3 > 0 > 1 > FREE > MFCD22396872 > 1824463-97-9 > 5-(bromomethyl)-1-methyl-2-piperidinone $$$$ 4067086 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 6.8667 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 6.8667 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 7.4792 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 6.2542 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 6.2542 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 7.4792 -1.0917 0.0000 Br 0 0 0 0 0 0 0 0 0 8.0917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 7.4792 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 8.0917 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 9 1 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 8 7 2 0 0 0 M END > 4067086 > 1.7 > -2.02 > 0 > 52.0 > 2 > 0 > FREE > MFCD09842434 > 1575-36-6 > (2-amino-3-bromophenyl)amine $$$$ 4069660 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 10.7167 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 10.3667 -8.0042 0.0000 N 0 0 0 0 0 0 0 0 0 10.1417 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 11.2917 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 11.0667 -8.0042 0.0000 N 0 0 0 0 0 0 0 0 0 9.4667 -7.1125 0.0000 C 0 0 3 0 0 0 0 0 0 11.9667 -7.1125 0.0000 Br 0 0 0 0 0 0 0 0 0 9.3167 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 8.9417 -7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 8.7625 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 5 2 1 0 0 0 M END > 4069660 > 3.08 > -3.31 > 1 > 28.7 > 1 > 1 > FREE > MFCD22398335 > 5-bromo-3-tert-butyl-1H-pyrazole $$$$ 4070587 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 10.3417 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 10.9542 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 9.6667 -8.2042 0.0000 O 0 0 0 0 0 0 0 0 0 10.3292 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 10.9542 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 11.5667 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 11.5667 -7.2750 0.0000 C 0 0 0 0 0 0 0 0 0 12.1792 -8.3417 0.0000 Br 0 0 0 0 0 0 0 0 0 9.2500 -7.6375 0.0000 C 0 0 0 0 0 0 0 0 0 9.6625 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 9 10 1 0 0 0 7 6 1 0 0 0 M END > 4070587 > 3.03 > -3.24 > 0 > 9.2 > 0 > 1 > FREE > MFCD08704305 > 189035-22-1 > 6-bromo-2,3-dihydro-1-benzofuran $$$$ 4071559 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 5.6917 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.1125 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 6.7875 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 6.1125 -3.2125 0.0000 N 0 0 0 0 0 0 0 0 0 6.7875 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 7.4042 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9875 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 7.4000 -1.2167 0.0000 Br 0 0 0 0 0 0 0 0 0 7.4042 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 8.0250 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 8.0250 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 1 2 0 0 0 8 6 1 0 0 0 9 5 1 0 0 0 10 9 2 0 0 0 11 6 2 0 0 0 3 5 2 0 0 0 10 11 1 0 0 0 M END > 4071559 > 1.65 > -2.16 > 0 > 48.6 > 2 > 1 > FREE > MFCD17267704 > 40644-16-4 > 4-bromo-1,3-dihydro-2H-benzimidazol-2-one $$$$ 4071604 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 8.2542 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 8.2542 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 8.8750 -1.9792 0.0000 C 0 0 3 0 0 0 0 0 0 9.4917 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 10.7167 -1.6167 0.0000 Br 0 0 0 0 0 0 0 0 0 8.8750 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 7.6417 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 7.6417 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 10.1042 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 9 1 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 2 6 1 0 0 0 M END > 4071604 > 0.94 > -1.43 > 2 > 18.5 > 0 > 2 > FREE > MFCD18806210 > 926624-52-4 > 2-(2-bromoethyl)-1,4-dioxane $$$$ 4072195 Accelrys06182113592D 1 1.00000 0.00000 0 9 10 0 0 0 999 V2000 9.0667 -2.1042 0.0000 O 0 0 0 0 0 0 0 0 0 9.2542 -1.4250 0.0000 C 0 0 1 0 0 0 0 0 0 9.8625 -1.7750 0.0000 C 0 0 1 0 0 0 0 0 0 9.2542 -2.8292 0.0000 C 0 0 2 0 0 0 0 0 0 9.8625 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 8.6500 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 8.6500 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 10.4750 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 11.0917 -1.7667 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 3 2 1 0 0 0 4 1 1 1 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 3 8 1 6 0 0 9 8 1 0 0 0 6 7 1 0 0 0 5 3 1 0 0 0 M END > 4072195 > 1.3 > -1.7 > 1 > 9.2 > 0 > 1 > FREE > MFCD28897217 > 1864003-35-9 > rac-(1R,2R,4S)-2-(bromomethyl)-7-oxabicyclo[2.2.1]heptane $$$$ 4072546 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 10.7042 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 10.7042 -8.3792 0.0000 C 0 0 0 0 0 0 0 0 0 11.3167 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 10.0292 -8.6042 0.0000 O 0 0 0 0 0 0 0 0 0 11.3167 -6.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 9.6167 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 10.0292 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 11.9292 -8.3792 0.0000 C 0 0 0 0 0 0 0 0 0 11.3167 -8.7375 0.0000 C 0 0 0 0 0 0 0 0 0 11.9292 -7.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 7 1 0 0 0 7 1 1 0 0 0 8 10 1 0 0 0 9 2 1 0 0 0 10 3 2 0 0 0 4 6 1 0 0 0 8 9 2 0 0 0 M END > 4072546 > 3.03 > -3.24 > 0 > 9.2 > 0 > 1 > FREE > MFCD09880294 > 774220-36-9 > 4-bromo-2,3-dihydro-1-benzofuran $$$$ 4072621 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 9.8292 -7.2750 0.0000 N 0 0 3 0 0 0 0 0 0 9.8292 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 10.5042 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 10.5042 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 10.9167 -7.6292 0.0000 C 0 0 3 0 0 0 0 0 0 9.2542 -8.4042 0.0000 O 0 0 0 0 0 0 0 0 0 9.2667 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 11.9917 -8.2417 0.0000 Br 0 0 0 0 0 0 0 0 0 11.6292 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 1 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 5 4 1 0 0 0 M END > 4072621 > 0.37 > -0.92 > 1 > 20.3 > 0 > 1 > FREE > MFCD22398144 > 1824342-89-3 > 4-(bromomethyl)-1-methyl-2-pyrrolidinone $$$$ 4074511 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 7.7500 -3.5750 0.0000 N 0 0 0 0 0 0 0 0 0 8.1000 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 8.6750 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 8.4542 -3.5750 0.0000 N 0 0 0 0 0 0 0 0 0 7.5292 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 9.3500 -2.6792 0.0000 Br 0 0 0 0 0 0 0 0 0 6.8542 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 3 2 2 0 0 0 M END > 4074511 > 1.85 > -1.96 > 0 > 28.7 > 1 > 1 > FREE > MFCD00233969 > 57097-81-1 > 5-bromo-3-methyl-1H-pyrazole $$$$ 4074696 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 8.7417 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 8.1292 -4.6667 0.0000 N 0 0 0 0 0 0 0 0 0 8.7417 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 9.3625 -4.6667 0.0000 Br 0 0 0 0 0 0 0 0 0 9.3542 -3.2417 0.0000 S 0 0 0 0 0 0 0 0 0 7.5167 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 8.1292 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 9.3542 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 7.5167 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 2 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 6 9 2 0 0 0 M END > 4074696 > 2.73 > -3.02 > 1 > 12.9 > 0 > 1 > FREE > MFCD14702661 > 884863-17-6 > 2-bromo-3-(methylthio)pyridine $$$$ 4075635 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 6.3167 -3.4667 0.0000 N 0 0 3 0 0 0 0 0 0 5.7000 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 6.3167 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 -2.5375 0.0000 N 0 0 0 0 0 0 0 0 0 5.0875 -2.7625 0.0000 N 0 0 0 0 0 0 0 0 0 6.9917 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 5.0875 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 7.4125 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 5.7000 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 5.7042 -4.5417 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 9 2 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 6 2 0 0 0 9 3 1 0 0 0 10 2 1 0 0 0 8 4 1 0 0 0 7 5 1 0 0 0 M END > 4075635 > 1.09 > -1.58 > 0 > 30.2 > 0 > 2 > FREE > MFCD08460076 > 87597-26-0 > 5-bromoimidazo[1,2-a]pyrazine $$$$ 4075939 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 6.1542 -2.2917 0.0000 N 0 0 3 0 0 0 0 0 0 5.5417 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 6.7667 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 5.5417 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.1542 -3.0042 0.0000 C 0 0 3 0 0 0 0 0 0 6.7667 -1.2292 0.0000 C 0 0 3 0 0 0 0 0 0 6.1542 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 8.0042 -1.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 7.3917 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 6.7667 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 9 10 1 0 0 0 10 7 1 0 0 0 11 6 1 0 0 0 12 6 1 0 0 0 5 8 1 0 0 0 M END > 4075939 > 1.72 > -2.38 > 2 > 20.3 > 0 > 1 > FREE > MFCD22396874 > 1824129-89-6 > 5-(bromomethyl)-1-isopropyl-2-piperidinone $$$$ 4076303 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 9.8292 -7.1750 0.0000 N 0 0 0 0 0 0 0 0 0 9.8292 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 9.2542 -8.3000 0.0000 O 0 0 0 0 0 0 0 0 0 10.5042 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 10.9167 -7.5250 0.0000 C 0 0 3 0 0 0 0 0 0 10.5042 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 11.9917 -8.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 11.6292 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 5 1 0 0 0 5 4 1 0 0 0 M END > 4076303 > -0.69 > 0.09 > 1 > 29.1 > 1 > 1 > FREE > MFCD20627666 > 945671-51-2 > 4-(bromomethyl)-2-pyrrolidinone $$$$ 4076633 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 10.8417 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 11.5167 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 10.8417 -8.2917 0.0000 N 0 0 3 0 0 0 0 0 0 11.5167 -8.5125 0.0000 N 0 0 0 0 0 0 0 0 0 11.9375 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 10.2250 -7.2292 0.0000 N 0 0 0 0 0 0 0 0 0 11.7292 -6.6875 0.0000 Br 0 0 0 0 0 0 0 0 0 10.2250 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 9.6042 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 9.6042 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 5 4 2 0 0 0 10 8 1 0 0 0 M END > 4076633 > 1.48 > -1.94 > 0 > 29.8 > 1 > 1 > FREE > MFCD22398237 > 1505818-73-4 > 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine $$$$ 4076690 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 10.3667 -7.9375 0.0000 N 0 0 0 0 0 0 0 0 0 10.7167 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 11.2917 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 11.0667 -7.9375 0.0000 N 0 0 3 0 0 0 0 0 0 10.1417 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 9.4667 -7.0417 0.0000 C 0 0 3 0 0 0 0 0 0 8.9875 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 8.7667 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 11.9667 -7.0417 0.0000 Br 0 0 0 0 0 0 0 0 0 11.4792 -8.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 2 3 2 0 0 0 8 7 1 0 0 0 M END > 4076690 > 2.29 > -2.62 > 1 > 17.8 > 0 > 1 > FREE > MFCD22398333 > 1785570-49-1 > 5-bromo-3-cyclopropyl-1-methyl-1H-pyrazole $$$$ 4077285 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 2.7167 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 3.8125 -4.8292 0.0000 O 0 0 0 0 0 0 0 0 0 2.1042 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 -3.4167 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3917 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 9 1 0 0 0 9 4 2 0 0 0 10 3 1 0 0 0 7 2 1 0 0 0 10 8 2 0 0 0 M END > 4077285 > 2.62 > -2.89 > 0 > 9.2 > 0 > 1 > FREE > MFCD22397733 > 1402667-16-6 > 4-bromo-1,3-dihydro-2-benzofuran $$$$ 4078114 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.2125 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2042 -7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -7.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 3.9250 -5.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.9250 -7.6542 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.4875 -5.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4875 -8.4792 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 4 1 0 0 0 6 4 1 0 0 0 M END > 4078114 > 3.7 > -3.54 > 0 > 20.2 > 1 > 1 > FREE > MFCD00152292 > 1940-44-9 > 4-bromo-2,3-dichlorophenol $$$$ 4079532 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 4.9417 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 -8.3625 0.0000 N 0 0 0 0 0 0 0 0 0 4.2750 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6042 -7.5750 0.0000 S 0 0 0 0 0 0 0 0 0 5.3625 -8.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9500 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -5.8500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4792 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 6.4292 -8.3625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 2 5 2 0 0 0 M END > 4079532 > 1.6 > -1.97 > 1 > 12.9 > 0 > 1 > HBr > MFCD26937572 > 1256562-26-1 > 5-(bromomethyl)-4-methyl-1,3-thiazole hydrobromide $$$$ 4079721 Accelrys06182113592D 1 1.00000 0.00000 0 6 5 0 0 0 999 V2000 4.2292 -8.3250 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 -9.1542 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -5.8500 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2250 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9500 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 4 1 0 0 0 M END > 4079721 > 2.13 > -2.09 > 2 > 0.0 > 0 > 0 > FREE > MFCD02258725 > 28077-72-7 > 5-bromo-1-pentyne $$$$ 4083176 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.7917 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 1.8167 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -6.0375 0.0000 O 0 0 0 0 0 0 0 0 0 2.4875 -5.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1042 -7.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.2417 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 8 1 0 0 0 8 3 2 0 0 0 9 2 1 0 0 0 7 9 2 0 0 0 M END > 4083176 > 2.98 > -2.68 > 0 > 20.2 > 1 > 1 > FREE > MFCD09907875 > 2040-88-2 > 2-bromo-6-chlorophenol $$$$ 4083361 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 10.8417 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 11.5167 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 10.8417 -8.2917 0.0000 N 0 0 3 0 0 0 0 0 0 11.5167 -8.5125 0.0000 N 0 0 0 0 0 0 0 0 0 11.9292 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 10.2292 -7.2375 0.0000 N 0 0 0 0 0 0 0 0 0 11.7292 -6.6917 0.0000 Br 0 0 0 0 0 0 0 0 0 10.2292 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 12.6417 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 9.6167 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 9.6167 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 10 11 1 0 0 0 11 6 1 0 0 0 4 5 2 0 0 0 8 10 1 0 0 0 M END > 4083361 > 1.94 > -2.43 > 0 > 29.8 > 1 > 1 > FREE > MFCD22398252 > 1542340-73-7 > 3-bromo-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine $$$$ 4083449 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.8292 -3.0417 0.0000 C 0 0 3 0 0 0 0 0 0 1.8250 -2.3292 0.0000 F 0 0 0 0 0 0 0 0 0 1.2042 -3.3917 0.0000 F 0 0 0 0 0 0 0 0 0 1.8292 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 4.2875 -3.7542 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0542 -3.7542 0.0000 C 0 0 3 0 0 0 0 0 0 3.6667 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 10 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 7 9 1 0 0 0 M END > 4083449 > 2.36 > -3.51 > 1 > 0.0 > 0 > 0 > FREE > MFCD11847776 > 858121-94-5 > 4-(bromomethyl)-1,1-difluorocyclohexane $$$$ 4084344 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 10.8417 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 11.5167 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 10.8417 -8.2917 0.0000 N 0 0 3 0 0 0 0 0 0 11.5167 -8.5125 0.0000 N 0 0 0 0 0 0 0 0 0 11.9375 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 10.2250 -7.2292 0.0000 N 0 0 0 0 0 0 0 0 0 10.2250 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 9.6042 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 11.7292 -6.6875 0.0000 Br 0 0 0 0 0 0 0 0 0 9.6042 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 12.6417 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 10 1 0 0 0 9 2 1 0 0 0 10 6 2 0 0 0 11 5 1 0 0 0 5 4 2 0 0 0 8 7 2 0 0 0 M END > 4084344 > 1.19 > -1.76 > 0 > 30.2 > 0 > 2 > FREE > MFCD10000857 > 1159981-96-0 > 3-bromo-2-methylpyrazolo[1,5-a]pyrimidine $$$$ 4085308 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.3667 1.3375 0.0000 S 0 0 3 0 0 0 0 0 0 1.8125 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.8125 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 2.5250 0.9625 0.0000 C 0 0 2 0 0 0 0 0 0 2.5250 1.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0.8125 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0.8125 0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 3.1292 0.5208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1292 2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 2 0 0 0 7 1 2 0 0 0 4 8 1 6 0 0 5 9 1 1 0 0 4 5 1 0 0 0 M END > 4085308 > -1.27 > 0.32 > 0 > 54.4 > 1 > 3 > FREE > MFCD08706466 > 20688-40-8 > trans-4-bromotetrahydro-3-thiopheneol 1,1-dioxide $$$$ 4085365 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 3.1625 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 2.9292 0.0708 0.0000 N 0 0 3 0 0 0 0 0 0 2.1792 0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 1.9500 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 3.8750 1.0083 0.0000 C 0 0 3 0 0 0 0 0 0 1.2375 1.0083 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8375 1.7583 0.0000 F 0 0 0 0 0 0 0 0 0 4.0417 0.2833 0.0000 F 0 0 0 0 0 0 0 0 0 4.6167 1.1125 0.0000 F 0 0 0 0 0 0 0 0 0 3.3667 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 3 1 0 0 0 5 4 2 0 0 0 M END > 4085365 > 1.83 > -2.44 > 0 > 30.7 > 0 > 2 > FREE > MFCD28024804 > 1609402-81-4 > 3-bromo-1-methyl-5-(trifluoromethyl)-1H-1,2,4-triazole $$$$ 4085375 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.2167 1.5833 0.0000 N 0 0 3 0 0 0 0 0 0 1.5042 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 2.2167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0625 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 3.5167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0.3125 1.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.1667 1.9583 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 4 1 0 0 0 11 8 1 0 0 0 2 4 1 0 0 0 7 9 2 0 0 0 M END > 4085375 > 2.72 > -3.21 > 0 > 17.3 > 0 > 1 > FREE > MFCD11976188 > 851916-84-2 > 6-bromo-2-chloroimidazo[1,2-a]pyridine $$$$ 4085378 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.7792 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 1.1667 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 2.1542 0.7875 0.0000 N 0 0 3 0 0 0 0 0 0 2.3833 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4542 1.7333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5917 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 3.2542 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 3 4 1 0 0 0 M END > 4085378 > 1.35 > -1.74 > 1 > 30.7 > 0 > 2 > FREE > MFCD26940366 > 1559064-19-5 > 3-bromo-5-ethyl-1-methyl-1H-1,2,4-triazole $$$$ 4085402 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.3000 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2.7417 0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 2.7417 1.9542 0.0000 N 0 0 0 0 0 0 0 0 0 3.4542 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 3.4542 1.7208 0.0000 N 0 0 3 0 0 0 0 0 0 1.5500 1.3458 0.0000 C 0 0 3 0 0 0 0 0 0 4.0542 0.5333 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3542 2.0708 0.0000 F 0 0 0 0 0 0 0 0 0 0.8125 1.2208 0.0000 F 0 0 0 0 0 0 0 0 0 1.6125 0.5958 0.0000 F 0 0 0 0 0 0 0 0 0 4.0542 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 5 1 0 0 0 5 4 1 0 0 0 M END > 4085402 > 1.83 > -2.44 > 0 > 30.7 > 0 > 2 > FREE > MFCD26940367 > 1559067-55-8 > 5-bromo-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole $$$$ 4085406 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.3042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 2.3042 0.6958 0.0000 N 0 0 3 0 0 0 0 0 0 1.5917 0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 2.9542 1.8208 0.0000 N 0 0 0 0 0 0 0 0 0 1.1542 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 4.2542 0.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4042 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 9 1 0 0 0 9 5 2 0 0 0 10 8 1 0 0 0 11 6 1 0 0 0 4 6 2 0 0 0 7 8 2 0 0 0 M END > 4085406 > 0.52 > -1.2 > 0 > 43.1 > 0 > 3 > FREE > MFCD16987575 > 1250444-41-7 > 6-bromo-2-methyl[1,2,4]triazolo[1,5-a]pyrimidine $$$$ 4085415 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 3.5625 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 3.3292 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3500 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 4.2750 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 4.4292 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 2.1333 -0.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 4.8292 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 1.6292 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 4 5 2 0 0 0 M END > 4085415 > 2.34 > -2.79 > 2 > 42.1 > 1 > 2 > FREE > MFCD24557994 > 203207-18-5 > methyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate $$$$ 4085416 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.6875 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0.5792 1.1750 0.0000 N 0 0 0 0 0 0 0 0 0 1.3125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 2.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0.5000 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4375 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2.4375 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 2.8125 2.3208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 1 2 0 0 0 7 10 2 0 0 0 8 6 1 0 0 0 9 3 2 0 0 0 10 6 1 0 0 0 5 2 2 0 0 0 9 7 1 0 0 0 M END > 4085416 > 0.91 > -1.42 > 0 > 41.6 > 1 > 2 > FREE > MFCD18253837 > 90993-26-3 > 7-bromo-1H-imidazo[4,5-c]pyridine $$$$ 4085421 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 4.8250 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9500 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 5.2000 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 5.2000 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 3.7000 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 4.0750 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 2.5750 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 2.5750 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 6.3250 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 1.8250 2.5208 0.0000 C 0 0 3 0 0 0 0 0 0 5.9500 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 5.9500 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 7.0750 1.2208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6292 3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0875 2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 2 2 0 0 0 9 12 1 0 0 0 10 7 1 0 0 0 11 3 1 0 0 0 12 4 2 0 0 0 13 9 1 0 0 0 14 10 1 0 0 0 15 10 1 0 0 0 16 10 1 0 0 0 11 9 2 0 0 0 M END > 4085421 > 1.41 > 4 > 76.1 > 2 > 4 > FREE > MFCD26130617 > 1452182-34-1 > tert-butyl 2-(5-bromo-2-pyrimidinyl)hydrazinecarboxylate $$$$ 4085426 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.6875 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 3.1292 1.9583 0.0000 N 0 0 3 0 0 0 0 0 0 3.8417 1.7208 0.0000 N 0 0 0 0 0 0 0 0 0 3.8417 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 4.4500 0.5333 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5625 0.6958 0.0000 O 0 0 0 0 0 0 0 0 0 2.9000 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0.8125 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 10 3 1 0 0 0 11 9 1 0 0 0 5 4 2 0 0 0 M END > 4085426 > 0.88 > -1.56 > 2 > 57.0 > 0 > 4 > FREE > MFCD26940368 > 1559067-56-9 > methyl 3-bromo-1-methyl-1H-1,2,4-triazole-5-carboxylate $$$$ 4085440 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 3.4292 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 4.0417 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 3.6667 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.6500 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 4.8542 2.8583 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1667 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 5.3625 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.4500 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8917 2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 4 5 2 0 0 0 M END > 4085440 > 2.87 > -3.34 > 3 > 42.1 > 1 > 2 > FREE > MFCD22581480 > 25907-29-3 > ethyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate $$$$ 4085448 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.3042 2.1333 0.0000 N 0 0 0 0 0 0 0 0 0 2.9125 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 3.2833 0.0000 N 0 0 0 0 0 0 0 0 0 1.7000 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 3.2833 0.0000 N 0 0 3 0 0 0 0 0 0 3.6292 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 1.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0.9875 2.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1792 2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 1.4917 3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 4.9000 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 3 5 1 0 0 0 M END > 4085448 > 0.88 > -1.56 > 2 > 57.0 > 0 > 4 > FREE > MFCD26130618 > 1358573-94-0 > methyl 5-bromo-1-methyl-1H-1,2,4-triazole-3-carboxylate $$$$ 4085450 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 2.4292 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 1.8250 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 3.1417 0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 2.1958 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 1.4500 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 0.1083 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5042 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 8 1 0 0 0 8 5 1 0 0 0 5 6 1 0 0 0 M END > 4085450 > -0.08 > 1 > 26.3 > 0 > 2 > FREE > MFCD20621199 > 32730-32-8 > 5-(bromomethyl)dihydro-2(3H)-furanone $$$$ 4085467 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0500 2.4083 0.0000 N 0 0 0 0 0 0 0 0 0 1.6542 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4250 3.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0.6750 3.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0.4417 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 2.6208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8625 4.1583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 8 1 0 0 0 4 3 1 0 0 0 M END > 4085467 > 1.35 > -1.74 > 1 > 30.7 > 0 > 2 > FREE > MFCD26940369 > 1545783-53-6 > 5-bromo-3-ethyl-1-methyl-1H-1,2,4-triazole $$$$ 4085475 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 5.0167 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 5.0167 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.5917 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 -6.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3000 -2.9417 0.0000 O 0 0 0 0 0 0 0 0 0 5.7375 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 5.7292 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 1 1 0 0 0 10 2 1 0 0 0 4 6 1 0 0 0 M END > 4085475 > 3.41 > -3.0 > 0 > 20.2 > 1 > 1 > FREE > MFCD07778969 > 22802-37-5 > 4-bromo-2,3-dimethylphenol $$$$ 4085657 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.6167 1.7833 0.0000 N 0 0 0 0 0 0 0 0 0 3.3667 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 3.0833 0.0000 O 0 0 0 0 0 0 0 0 0 2.6167 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 1.1333 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1167 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 4.4917 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 4.8667 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 3 2 0 0 0 8 7 1 0 0 0 9 2 1 0 0 0 10 4 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 8 5 2 0 0 0 M END > 4085657 > 1.05 > -1.79 > 2 > 59.4 > 1 > 4 > FREE > MFCD06655957 > 54232-43-8 > 6-bromo-5-methoxy-2-pyridinecarboxylic acid $$$$ 4085673 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 2.2042 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 1.1208 0.0000 N 0 0 0 0 0 0 0 0 0 2.4292 2.2750 0.0000 N 0 0 3 0 0 0 0 0 0 3.1792 2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 3.4167 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 4.1292 1.3333 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9292 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 1.9917 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 10 3 1 0 0 0 4 5 2 0 0 0 M END > 4085673 > -0.08 > -1.94 > 1 > 73.8 > 1 > 3 > FREE > MFCD26938485 > 3-bromo-1-methyl-1H-1,2,4-triazole-5-carboxamide $$$$ 4086285 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 4.1708 -3.2917 0.0000 N 0 0 0 0 0 0 0 0 0 4.5833 -2.0125 0.0000 S 0 0 0 0 0 0 0 0 0 3.4958 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 5.6250 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 6.2458 -2.5042 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7083 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 3.2625 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 7.6542 -2.9333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 5 2 1 0 0 0 M END > 4086285 > 2.72 > -3.03 > 1 > 12.9 > 0 > 1 > HBr > MFCD29127444 > 2072824-46-3 > 2-(bromomethyl)-4,5-dimethyl-1,3-thiazole hydrobromide $$$$ 4086453 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0292 1.6833 0.0000 N 0 0 0 0 0 0 0 0 0 1.0292 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 2.1792 1.3083 0.0000 N 0 0 3 0 0 0 0 0 0 1.7417 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 0.4958 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9292 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.9750 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 4 3 1 0 0 0 M END > 4086453 > 1.35 > -1.74 > 1 > 30.7 > 0 > 2 > FREE > MFCD26938740 > 1823357-20-5 > 3-bromo-1-ethyl-5-methyl-1H-1,2,4-triazole $$$$ 4086781 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.5000 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 1.0542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 2.2125 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 0.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0.3042 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 2.8167 2.1500 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0708 1.9875 0.0000 N 0 0 0 0 0 0 0 0 0 2.8167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 3 5 1 0 0 0 M END > 4086781 > -0.08 > -1.94 > 1 > 73.8 > 1 > 3 > FREE > MFCD26938852 > 1823348-87-3 > 5-bromo-1-methyl-1H-1,2,4-triazole-3-carboxamide $$$$ 4086937 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0500 2.4083 0.0000 N 0 0 0 0 0 0 0 0 0 1.6542 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0.6750 3.5625 0.0000 N 0 0 0 0 0 0 0 0 0 1.4250 3.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0.4417 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 2.6208 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2708 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.8625 4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 3.1208 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 5 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 4 3 1 0 0 0 M END > 4086937 > 0.02 > -0.62 > 1 > 50.9 > 1 > 3 > FREE > MFCD26938903 > 1823337-52-5 > (5-bromo-1-methyl-1H-1,2,4-triazol-3-yl)methanol $$$$ 4086994 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.0917 1.8375 0.0000 S 0 0 0 0 0 0 0 0 0 1.6917 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.7167 2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 2.0458 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2333 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7875 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 3 1 0 0 0 M END > 4086994 > 2.59 > -2.92 > 2 > 25.8 > 0 > 2 > FREE > MFCD18345061 > 1343023-33-5 > 2-bromo-5-propyl-1,3,4-thiadiazole $$$$ 4087098 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.6042 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 1.8542 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1.6250 0.3458 0.0000 N 0 0 3 0 0 0 0 0 0 2.2292 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 2.8417 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 1.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9125 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 4 3 1 0 0 0 M END > 4087098 > 1.35 > -1.74 > 1 > 30.7 > 0 > 2 > FREE > MFCD26938949 > 1638221-51-8 > 5-bromo-1-ethyl-3-methyl-1H-1,2,4-triazole $$$$ 4087263 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.8417 1.0875 0.0000 N 0 0 0 0 0 0 0 0 0 1.2292 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 2.2167 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 2.4417 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 4.4292 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 4.5875 1.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0.5167 0.8833 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1542 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 4.9875 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 5.7000 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 10 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 6 1 0 0 0 12 11 1 0 0 0 3 5 1 0 0 0 M END > 4087263 > 0.58 > -1.4 > 4 > 67.9 > 1 > 4 > FREE > MFCD18783026 > methyl 3-(5-bromo-1H-1,2,4-triazol-3-yl)propanoate $$$$ 4087511 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.5000 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 1.0542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 2.2125 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 0.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0.3042 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 2.8167 2.1500 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0708 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 2.8167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 3 5 1 0 0 0 M END > 4087511 > 0.3 > -0.96 > 1 > 68.0 > 1 > 4 > FREE > MFCD24498164 > 1514615-46-3 > 5-bromo-1-methyl-1H-1,2,4-triazole-3-carboxylic acid $$$$ 4087919 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 2.3667 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 2.7375 0.0000 N 0 0 0 0 0 0 0 0 0 1.9917 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 1.2417 1.4375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2417 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 1.9917 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 4.6167 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 0.7875 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 4 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 5 1 0 0 0 10 1 1 0 0 0 11 13 1 0 0 0 12 9 1 0 0 0 13 10 2 0 0 0 11 3 2 0 0 0 7 5 1 0 0 0 M END > 4087919 > 3.23 > -3.7 > 1 > 22.1 > 0 > 2 > HCl > MFCD27966317 > 1559059-91-4 > 5-bromo-8-methoxyquinoline hydrochloride $$$$ 4087939 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 6.4792 -5.8292 0.0000 N 0 0 0 0 0 0 0 0 0 5.9875 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 6.4792 -7.1750 0.0000 S 0 0 0 0 0 0 0 0 0 7.2667 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 7.2667 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 -6.5042 0.0000 Br 0 0 0 0 0 0 0 0 0 7.9375 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 7.9375 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 9.5292 -6.5542 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 3 5 1 0 0 0 M END > 4087939 > 2.35 > -2.61 > 0 > 12.9 > 0 > 1 > HBr > MFCD18071181 > 1559060-02-4 > 2-bromo-4,5-dimethyl-1,3-thiazole hydrobromide $$$$ 4087940 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 6.6542 -7.0917 0.0000 N 0 0 0 0 0 0 0 0 0 7.3375 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 7.0750 -5.8167 0.0000 N 0 0 0 0 0 0 0 0 0 5.9917 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 6.2417 -5.8167 0.0000 N 0 0 0 0 0 0 0 0 0 8.1250 -6.8667 0.0000 Br 0 0 0 0 0 0 0 0 0 5.2042 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5792 -6.3125 0.0000 O 0 0 0 0 0 0 0 0 0 9.5917 -5.6167 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 5 3 1 0 0 0 M END > 4087940 > -0.37 > -0.18 > 1 > 61.8 > 2 > 3 > HBr > MFCD27966324 > 1559059-96-9 > (3-bromo-1H-1,2,4-triazol-5-yl)methanol hydrobromide $$$$ 4088019 Accelrys06182113592D 1 1.00000 0.00000 0 9 7 0 0 0 999 V2000 3.5542 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 -4.5042 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1292 -3.6875 0.0000 N 0 0 0 0 0 0 0 0 0 2.8417 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 5.0875 -4.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 7 1 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 M END > 4088019 > 1.72 > -0.95 > 4 > 12.0 > 1 > 1 > HCl > MFCD03596894 > 1432026-86-2 > N-allyl-2-bromo-2-propen-1-amine hydrochloride $$$$ 4088144 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.6750 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0.0000 2.3833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3792 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 1.1625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0.4500 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 5.0750 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 5.0750 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 5.9375 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 5.9375 3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 7 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 9 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 8 6 2 0 0 0 M END > 4088144 > 3.96 > -3.34 > 5 > 12.0 > 1 > 1 > FREE > MFCD07409983 > 60509-39-9 > (3-bromobenzyl)butylamine $$$$ 4088407 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.3042 3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.8042 2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 2.1042 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4375 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 1.6625 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3750 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 4.3042 3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2.8125 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 8 2 0 0 0 4 11 1 0 0 0 5 12 1 0 0 0 6 3 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 5 1 0 0 0 10 5 2 0 0 0 11 1 1 0 0 0 12 4 1 0 0 0 3 7 1 0 0 0 M END > 4088407 > 3.15 > -2.53 > 4 > 12.0 > 1 > 1 > FREE > MFCD07406233 > 99359-28-1 > N-(4-bromobenzyl)-2-propen-1-amine $$$$ 4088494 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -0.5000 1.3750 0.0000 N 0 0 3 0 0 0 0 0 0 -1.0000 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5000 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -2.9542 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0000 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5000 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9083 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 7 1 0 0 0 5 4 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 8 3 2 0 0 0 9 3 1 0 0 0 10 1 1 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 13 10 1 0 0 0 13 12 1 0 0 0 6 4 2 0 0 0 M END > 4088494 > 3.47 > -2.91 > 2 > 3.2 > 0 > 1 > FREE > MFCD06080622 > 4897-55-6 > 1-(4-bromobenzyl)pyrrolidine $$$$ 4088510 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 4.3417 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 1.6750 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0.9667 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.4958 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6417 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3500 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9000 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 3.2708 0.0000 C 0 0 3 0 0 0 0 0 0 6.3417 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 6.3417 4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 10 1 0 0 0 8 1 1 0 0 0 9 7 2 0 0 0 10 5 2 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 13 11 1 0 0 0 3 9 1 0 0 0 M END > 4088510 > 3.83 > -3.23 > 4 > 12.0 > 1 > 1 > FREE > MFCD04482541 > 869949-43-9 > (3-bromobenzyl)isobutylamine $$$$ 4088516 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.9667 2.0458 0.0000 C 0 0 3 0 0 0 0 0 0 1.1042 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 3.4667 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 4.7000 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 4.4375 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 5.9292 -1.2625 0.0000 Br 0 0 0 0 0 0 0 0 0 6.1125 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 6.3750 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 8 1 0 0 0 7 6 2 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 10 12 1 0 0 0 11 10 2 0 0 0 12 8 2 0 0 0 3 2 1 0 0 0 11 7 1 0 0 0 M END > 4088516 > 2.73 > -2.17 > 3 > 12.0 > 1 > 1 > FREE > MFCD07408575 > 892570-95-5 > (3-bromobenzyl)cyclopropylamine $$$$ 4088571 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 6.6000 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 7.3125 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 7.3125 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 8.0292 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 8.0292 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 8.7417 -3.3542 0.0000 Br 0 0 0 0 0 0 0 0 0 5.8792 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 5.8792 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 4.4417 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 5.1625 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 9 1 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 10 2 1 0 0 0 11 7 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 6 4 2 0 0 0 M END > 4088571 > 2.96 > -2.5 > 4 > 21.3 > 1 > 2 > FREE > MFCD07405831 > 893581-54-9 > (5-bromo-2-ethoxybenzyl)methylamine $$$$ 4088644 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 4.2042 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 3.3417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6750 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.3958 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0750 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 1.1542 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4417 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 5.9375 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.0750 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 5.9375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 10 1 0 0 0 9 8 2 0 0 0 10 5 2 0 0 0 11 7 1 0 0 0 12 7 1 0 0 0 13 11 1 0 0 0 4 9 1 0 0 0 M END > 4088644 > 3.74 > -3.15 > 4 > 12.0 > 1 > 1 > FREE > MFCD04588160 > 869949-42-8 > (3-bromobenzyl)sec-butylamine $$$$ 4088851 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 1.7250 2.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0.8542 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 2.0958 0.0000 N 0 0 0 0 0 0 0 0 0 3.2167 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.1250 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 7.0917 0.2125 0.0000 Br 0 0 0 0 0 0 0 0 0 5.8542 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 5.4167 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8875 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.4417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 10 1 0 0 0 7 5 1 0 0 0 8 6 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 11 7 2 0 0 0 12 7 1 0 0 0 3 2 1 0 0 0 9 6 2 0 0 0 M END > 4088851 > 2.73 > -2.17 > 3 > 12.0 > 1 > 1 > FREE > MFCD07408132 > 70894-73-4 > (4-bromobenzyl)cyclopropylamine $$$$ 4089042 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 0.9917 5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 3.9875 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 2.9917 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 6.0250 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3417 5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 6.4042 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 8.8292 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9875 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 7.6250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 11 1 0 0 0 10 13 1 0 0 0 11 2 1 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 7 3 1 0 0 0 M END > 4089042 > 2.11 > -1.78 > 5 > 32.3 > 2 > 2 > FREE > MFCD04569557 > 721453-52-7 > 3-[(4-bromobenzyl)amino]-1-propanol $$$$ 4089223 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 0.2750 1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0.9667 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 -3.1167 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1042 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5583 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6958 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0.5542 2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3875 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1125 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 7 1 0 0 0 5 4 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 8 3 2 0 0 0 9 3 1 0 0 0 10 1 1 0 0 0 11 1 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 13 1 0 0 0 12 14 1 0 0 0 6 4 2 0 0 0 M END > 4089223 > 4.03 > -3.49 > 2 > 3.2 > 0 > 1 > FREE > MFCD06080709 > 178162-69-1 > 1-(4-bromobenzyl)piperidine $$$$ 4089535 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.2750 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.2667 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 2.9917 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 2.9917 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 1.5542 0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 1.5542 1.7250 0.0000 Br 0 0 0 0 0 0 0 0 0 4.4167 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9875 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 4 2 0 0 0 9 3 2 0 0 0 10 6 1 0 0 0 11 12 2 0 0 0 12 9 1 0 0 0 11 8 1 0 0 0 M END > 4089535 > 1.77 > -2.39 > 2 > 42.0 > 1 > 2 > FREE > MFCD08691902 > 59281-37-7 > 2-bromo-N-2-pyridinylpropanamide $$$$ 4089638 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 3.4792 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 3.4958 0.0000 N 0 0 0 0 0 0 0 0 0 2.7750 5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.8375 9.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 4.4792 7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.1292 5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7750 6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.4167 4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 12 1 0 0 0 10 3 1 0 0 0 11 2 1 0 0 0 12 11 1 0 0 0 3 7 1 0 0 0 M END > 4089638 > 1.78 > -1.39 > 4 > 32.3 > 2 > 2 > FREE > MFCD03786026 > 774191-64-9 > 2-[(4-bromobenzyl)amino]ethanol $$$$ 4089913 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -1.0083 0.9458 0.0000 N 0 0 3 0 0 0 0 0 0 -1.5000 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0083 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 -1.6542 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4083 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0083 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0083 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0.2000 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6708 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 10 2 0 0 0 10 3 1 0 0 0 11 9 1 0 0 0 12 8 1 0 0 0 13 7 1 0 0 0 13 12 1 0 0 0 5 11 2 0 0 0 M END > 4089913 > 3.47 > -2.91 > 2 > 3.2 > 0 > 1 > FREE > MFCD06080721 > 168820-15-3 > 1-(3-bromobenzyl)pyrrolidine $$$$ 4089919 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.8917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6750 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0.4417 4.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9375 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 7 1 0 0 0 4 3 2 0 0 0 5 8 1 0 0 0 6 4 1 0 0 0 7 10 1 0 0 0 8 1 1 0 0 0 9 12 1 0 0 0 10 5 1 0 0 0 11 9 2 0 0 0 12 7 2 0 0 0 11 4 1 0 0 0 M END > 4089919 > 3.15 > -2.53 > 4 > 12.0 > 1 > 1 > FREE > MFCD07406272 > 893569-90-9 > N-(3-bromobenzyl)-2-propen-1-amine $$$$ 4090151 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.6750 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0.4500 4.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9417 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0.2667 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 1.2375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 4.4042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 7 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 9 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 5 2 0 0 0 10 3 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 8 6 2 0 0 0 M END > 4090151 > 3.43 > -2.79 > 4 > 12.0 > 1 > 1 > FREE > MFCD04522794 > 90389-92-7 > (3-bromobenzyl)propylamine $$$$ 4090438 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.0417 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 3.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 1.3417 -0.9042 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7792 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 3.0125 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 7.1500 3.6708 0.0000 O 0 0 0 0 0 0 0 0 0 4.1542 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 6.6500 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 8.1417 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 12 1 0 0 0 10 3 1 0 0 0 11 2 1 0 0 0 12 11 1 0 0 0 13 9 1 0 0 0 3 7 1 0 0 0 M END > 4090438 > 2.4 > -2.03 > 5 > 21.3 > 1 > 2 > FREE > MFCD07408135 > 728948-30-9 > (4-bromobenzyl)(2-methoxyethyl)amine $$$$ 4090606 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.3292 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.9792 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 5.8792 1.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0.0000 3.3333 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3250 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 7.0875 3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 8.3042 5.5917 0.0000 O 0 0 0 0 0 0 0 0 0 1.6125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0875 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 4.6792 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 8.3042 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 10 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 9 1 0 0 0 7 11 1 0 0 0 8 13 1 0 0 0 9 3 1 0 0 0 10 5 1 0 0 0 11 6 1 0 0 0 12 2 1 0 0 0 13 5 2 0 0 0 8 12 2 0 0 0 M END > 4090606 > 2.11 > -1.78 > 5 > 32.3 > 2 > 2 > FREE > MFCD03867001 > 721958-92-5 > 3-[(3-bromobenzyl)amino]-1-propanol $$$$ 4091215 Accelrys06182113592D 1 1.00000 0.00000 0 11 10 0 0 0 999 V2000 7.0417 -6.0917 0.0000 N 0 0 0 0 0 0 0 0 0 6.3750 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 7.7042 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 6.6292 -7.3667 0.0000 N 0 0 0 0 0 0 0 0 0 7.4542 -7.3667 0.0000 N 0 0 0 0 0 0 0 0 0 5.5917 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.4167 -5.5167 0.0000 O 0 0 0 0 0 0 0 0 0 8.4917 -6.3292 0.0000 Br 0 0 0 0 0 0 0 0 0 4.9667 -6.8792 0.0000 O 0 0 0 0 0 0 0 0 0 4.1875 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 10.3417 -6.7750 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 4 5 1 0 0 0 M END > 4091215 > 0.34 > -0.99 > 2 > 67.9 > 1 > 4 > HBr > MFCD28122928 > 1638221-30-3 > methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate hydrobromide $$$$ 4091221 Accelrys06182113592D 1 1.00000 0.00000 0 13 12 0 0 0 999 V2000 6.9500 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 7.6625 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 6.9500 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 8.3792 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 7.6625 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 8.3792 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 5.5042 -6.7417 0.0000 N 0 0 0 0 0 0 0 0 0 7.6625 -4.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 6.2292 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 7.6625 -7.9667 0.0000 O 0 0 0 0 0 0 0 0 0 4.8000 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 6.9500 -8.3792 0.0000 C 0 0 0 0 0 0 0 0 0 10.3042 -6.3042 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 9 1 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 10 2 1 0 0 0 11 7 1 0 0 0 12 10 1 0 0 0 4 6 1 0 0 0 M END > 4091221 > 2.43 > -1.95 > 3 > 21.3 > 1 > 2 > HBr > MFCD05982323 > 1049789-48-1 > (5-bromo-2-methoxybenzyl)methylamine hydrobromide $$$$ 4091306 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 4.2917 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 4.9042 -3.8917 0.0000 N 0 0 0 0 0 0 0 0 0 3.6792 -3.9042 0.0000 O 0 0 0 0 0 0 0 0 0 4.2875 -2.8375 0.0000 O 0 0 0 0 0 0 0 0 0 3.0625 -3.5500 0.0000 C 0 0 3 0 0 0 0 0 0 5.5167 -3.5417 0.0000 C 0 0 2 0 0 0 0 0 0 6.1292 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 7.9792 -3.5417 0.0000 Br 0 0 0 0 0 0 0 0 0 6.7500 -3.5417 0.0000 C 0 0 2 0 0 0 0 0 0 6.1292 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 5.5167 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 7.3667 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.8792 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 6.7500 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 2 1 1 0 0 7 6 1 0 0 0 8 12 1 0 0 0 9 7 1 0 0 0 10 11 1 0 0 0 11 6 1 0 0 0 9 12 1 1 0 0 13 5 1 0 0 0 14 5 1 0 0 0 15 5 1 0 0 0 16 10 1 0 0 0 16 9 1 0 0 0 M END > 4091306 > 3.65 > -4.45 > 4 > 38.3 > 1 > 2 > FREE > MFCD28344060 > 1657033-38-9 > tert-butyl [cis-3-(bromomethyl)cyclohexyl]carbamate $$$$ 4091321 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 5.1917 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8042 -3.8917 0.0000 N 0 0 0 0 0 0 0 0 0 4.5792 -3.9042 0.0000 O 0 0 0 0 0 0 0 0 0 5.1917 -2.8375 0.0000 O 0 0 0 0 0 0 0 0 0 3.9667 -3.5500 0.0000 C 0 0 3 0 0 0 0 0 0 6.4250 -3.5417 0.0000 C 0 0 1 0 0 0 0 0 0 7.0375 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 8.8875 -3.5417 0.0000 Br 0 0 0 0 0 0 0 0 0 7.6542 -3.5417 0.0000 C 0 0 2 0 0 0 0 0 0 7.0375 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 6.4250 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 8.2750 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 3.9625 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 7.6542 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 2 1 6 0 0 7 6 1 0 0 0 8 12 1 0 0 0 9 7 1 0 0 0 10 11 1 0 0 0 11 6 1 0 0 0 9 12 1 1 0 0 13 5 1 0 0 0 14 5 1 0 0 0 15 5 1 0 0 0 16 10 1 0 0 0 16 9 1 0 0 0 M END > 4091321 > 3.65 > -4.45 > 4 > 38.3 > 1 > 2 > FREE > MFCD12022626 > 1212405-03-2 > tert-butyl [trans-3-(bromomethyl)cyclohexyl]carbamate $$$$ 4092756 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 2.6250 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 2.2500 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 1.1250 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3750 1.0250 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3750 1.0250 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 6 2 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 5 4 1 0 0 0 M END > 4092756 > 0.78 > -1.16 > 0 > 25.8 > 0 > 2 > FREE > MFCD09835164 > 947533-45-1 > 2-bromo-5-fluoropyrimidine $$$$ 4095773 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 3.0292 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 3.0292 -0.2667 0.0000 N 0 0 3 0 0 0 0 0 0 3.7417 0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 2.3792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1875 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 3.7417 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 0.8583 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 4 1 0 0 0 9 3 1 0 0 0 10 6 1 0 0 0 9 8 2 0 0 0 6 7 1 0 0 0 M END > 4095773 > 2.19 > -2.51 > 0 > 17.3 > 0 > 1 > FREE > MFCD07778353 > 808744-34-5 > 7-bromoimidazo[1,2-a]pyridine $$$$ 4102324 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 1.7875 1.2500 0.0000 N 0 0 3 0 0 0 0 0 0 1.4125 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 2.9125 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2875 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2.5375 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9125 0.6083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.1167 2.2458 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6625 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9125 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 5 1 0 0 0 9 6 2 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 5 1 0 0 0 13 8 1 0 0 0 7 9 1 0 0 0 8 4 2 0 0 0 M END > 4102324 > 2.35 > -3.11 > 0 > 30.2 > 0 > 2 > FREE > MFCD22690746 > 1429309-40-9 > 3-bromo-7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidine $$$$ 4103273 Accelrys06182113592D 1 1.00000 0.00000 0 16 15 0 0 0 999 V2000 2.8000 -8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4667 -9.0875 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 -7.8125 0.0000 N 0 0 0 0 0 0 0 0 0 4.1417 -8.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.8792 -7.8125 0.0000 N 0 0 0 0 0 0 0 0 0 2.0167 -8.8583 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 -8.3042 0.0000 O 0 0 0 0 0 0 0 0 0 4.9250 -8.8583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8417 -9.6667 0.0000 O 0 0 0 0 0 0 0 0 0 8.2458 -8.4000 0.0000 N 0 0 3 0 0 0 0 0 0 8.9603 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 7.5314 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 8.2458 -9.2250 0.0000 C 0 0 0 0 0 0 0 0 0 9.6748 -8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 6.8169 -8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 7.5314 -9.6375 0.0000 C 0 0 0 0 0 0 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 5 4 1 0 0 0 10 11 1 0 0 0 2 1 1 0 0 0 10 12 1 0 0 0 3 1 2 0 0 0 10 13 1 0 0 0 4 2 2 0 0 0 11 14 1 0 0 0 5 3 1 0 0 0 12 15 1 0 0 0 6 1 1 0 0 0 13 16 1 0 0 0 M END > 4103273 > 0.18 > -0.76 > 1 > 78.9 > 2 > 4 > N(C2H5)3 > MFCD32641778 > 5-bromo-1H-1,2,4-triazole-3-carboxylic acid N,N-diethylethanamine salt $$$$ 4103939 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 0.5542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0.5542 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 1.3042 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5708 0.8583 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3042 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 2.1500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 9 4 1 0 0 0 7 3 1 0 0 0 M END > 4103939 > 2.28 > -2.66 > 0 > 38.9 > 1 > 1 > FREE > MFCD21025849 > 1354021-09-2 > 4-bromo-2-chloro-3-pyridinamine $$$$ 4104018 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 1.6542 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0417 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2.8042 1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 2.3667 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 1.1250 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0.3625 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 2.6000 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3292 0.4958 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 4 2 0 0 0 7 2 2 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 9 1 0 0 0 5 6 1 0 0 0 M END > 4104018 > 1.73 > -2.17 > 2 > 50.4 > 1 > 3 > FREE > MFCD24465466 > 1361950-47-1 > 2-(bromomethyl)-3-furoic acid $$$$ 4108197 Accelrys06182113592D 1 1.00000 0.00000 0 6 6 0 0 0 999 V2000 1.8792 -1.9417 0.0000 N 0 0 0 0 0 0 0 0 0 2.5500 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 1.4667 -3.2167 0.0000 S 0 0 0 0 0 0 0 0 0 1.2167 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 3.3375 -2.1750 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 4 3 1 0 0 0 M END > 4108197 > 1.27 > -1.49 > 0 > 25.8 > 0 > 2 > FREE > MFCD11848380 > 1036990-54-1 > 3-bromo-1,2,4-thiadiazole $$$$ 4108254 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 4.6417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 5.9417 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 8.5417 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 2.0417 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 4.6417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 3 1 0 0 0 10 1 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 5 12 2 0 0 0 M END > 4108254 > 2.24 > -2.42 > 2 > 37.3 > 1 > 2 > FREE > MFCD09864672 > 958454-33-6 > (2-bromo-3-fluorophenyl)acetic acid $$$$ 4108255 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 3.7500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 3.0000 4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.0000 4.6417 0.0000 C 0 0 3 0 0 0 0 0 0 3.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 7.5000 4.6417 0.0000 F 0 0 0 0 0 0 0 0 0 5.2500 5.9417 0.0000 F 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0.7500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 5.9417 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 2 0 0 0 8 4 1 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 6 2 0 0 0 12 7 1 0 0 0 11 7 1 0 0 0 M END > 4108255 > 3.14 > -3.64 > 2 > 9.2 > 0 > 1 > FREE > MFCD11036068 > 954235-78-0 > 4-bromo-2-(difluoromethoxy)-1-fluorobenzene $$$$ 4108256 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 4.0292 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.0292 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8625 4.1167 0.0000 C 0 0 3 0 0 0 0 0 0 2.8625 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 5.3292 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 6.6292 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 6.6292 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 7.9292 3.9375 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1917 5.5792 0.0000 O 0 0 0 0 0 0 0 0 0 1.4000 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 7 1 0 0 0 10 4 1 0 0 0 11 5 1 0 0 0 12 4 1 0 0 0 13 12 1 0 0 0 13 11 1 0 0 0 8 6 1 0 0 0 M END > 4108256 > 2.65 > -2.73 > 0 > 29.5 > 1 > 2 > FREE > MFCD18373967 > 1261999-53-4 > 7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol $$$$ 4108257 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 3.3417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 5.9417 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 2.0417 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 5.9417 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 4.6417 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0417 5.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 4 1 0 0 0 10 12 2 0 0 0 11 4 2 0 0 0 12 5 1 0 0 0 10 11 1 0 0 0 M END > 4108257 > 2.88 > -3.42 > 2 > 9.2 > 0 > 1 > FREE > MFCD11036073 > 954235-98-4 > 1-bromo-2-(difluoromethoxy)-3-fluorobenzene $$$$ 4108258 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 3.7500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 3.0000 4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.0000 4.6417 0.0000 C 0 0 3 0 0 0 0 0 0 3.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 7.5000 4.6417 0.0000 F 0 0 0 0 0 0 0 0 0 5.2500 5.9417 0.0000 F 0 0 0 0 0 0 0 0 0 3.7500 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 5.9417 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 3 2 0 0 0 8 4 1 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 6 2 0 0 0 12 7 1 0 0 0 11 7 1 0 0 0 M END > 4108258 > 2.92 > -3.45 > 2 > 9.2 > 0 > 1 > FREE > MFCD11036070 > 954235-83-7 > 1-bromo-2-(difluoromethoxy)-4-fluorobenzene $$$$ 4108260 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 1 0 999 V2000 3.3917 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 -1.7417 0.0000 N 0 0 3 0 0 0 0 0 0 4.1042 -2.9792 0.0000 O 0 0 0 0 0 0 0 0 0 4.1042 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 -2.9792 0.0000 O 0 0 0 0 0 0 0 0 0 4.1042 -3.8042 0.0000 C 0 0 3 0 0 0 0 0 0 4.1042 -0.5125 0.0000 C 0 0 1 0 0 0 0 0 0 2.6792 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 5.5292 -0.5167 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6792 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 2 1 0 0 0 9 11 1 0 0 0 10 8 1 0 0 0 7 11 1 6 0 0 12 10 1 0 0 0 13 6 1 0 0 0 14 6 1 0 0 0 15 6 1 0 0 0 7 12 1 0 0 0 M END > 4108260 > 2.62 > -3.47 > 3 > 29.5 > 0 > 2 > FREE > MFCD11111933 > 158406-99-6 > tert-butyl (3S)-3-(bromomethyl)-1-piperidinecarboxylate $$$$ 4108262 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 4.6417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 2.0417 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 7.2417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 2.0417 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 5.9417 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 8.5417 5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 11 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 4 1 0 0 0 11 6 2 0 0 0 12 7 1 0 0 0 5 7 2 0 0 0 M END > 4108262 > 3.34 > -3.81 > 2 > 9.2 > 0 > 1 > FREE > MFCD11036067 > 147992-27-6 > 4-bromo-1-(difluoromethoxy)-2-fluorobenzene $$$$ 4108263 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 3.3417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 5.9417 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 3.3417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 5.9417 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 4.6417 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 11 1 0 0 0 10 4 1 0 0 0 11 5 2 0 0 0 12 5 1 0 0 0 10 9 2 0 0 0 M END > 4108263 > 3.35 > -3.79 > 2 > 9.2 > 0 > 1 > FREE > MFCD11036075 > 954236-08-9 > 1-bromo-2-(difluoromethoxy)-3-methylbenzene $$$$ 4108266 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 3.0000 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 3.7500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 3.3583 0.0000 C 0 0 3 0 0 0 0 0 0 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 6.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7500 4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 4.6417 0.0000 O 0 0 0 0 0 0 0 0 0 5.2500 4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 6.0000 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 1 2 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 10 9 2 0 0 0 11 4 1 0 0 0 10 3 1 0 0 0 M END > 4108266 > 2.12 > -2.1 > 1 > 20.2 > 1 > 1 > FREE > MFCD16140247 > 1221715-80-5 > 1-(3-bromo-2-fluorophenyl)ethanol $$$$ 4108270 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 3.5250 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2.7750 2.0500 0.0000 N 0 0 3 0 0 0 0 0 0 2.5167 4.4625 0.0000 N 0 0 0 0 0 0 0 0 0 5.0250 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.5250 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.0250 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.7750 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 5.7750 4.6417 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 4 2 0 0 0 10 4 1 0 0 0 6 5 2 0 0 0 8 7 2 0 0 0 M END > 4108270 > 1.77 > -2.15 > 0 > 17.3 > 0 > 1 > FREE > MFCD08706060 > 850349-02-9 > 8-bromoimidazo[1,2-a]pyridine $$$$ 4108271 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 4.6417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 2.0417 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 5.9417 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 2.0417 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 5.9417 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 8.5417 5.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 5.9417 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 10 1 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 6 2 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 5 7 2 0 0 0 M END > 4108271 > 3.81 > -4.18 > 2 > 9.2 > 0 > 1 > FREE > MFCD11036069 > 888327-32-0 > 4-bromo-1-(difluoromethoxy)-2-methylbenzene $$$$ 4108273 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 5.9792 -10.8542 0.0000 N 0 0 3 0 0 0 0 0 0 6.6917 -9.6167 0.0000 C 0 0 0 0 0 0 0 0 0 6.6917 -10.4417 0.0000 C 0 0 0 0 0 0 0 0 0 5.9792 -9.2042 0.0000 C 0 0 0 0 0 0 0 0 0 7.4125 -9.2042 0.0000 Br 0 0 0 0 0 0 0 0 0 8.1250 -10.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.2667 -9.6167 0.0000 C 0 0 0 0 0 0 0 0 0 5.2667 -10.4417 0.0000 C 0 0 0 0 0 0 0 0 0 5.9792 -11.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 7 1 0 0 0 5 2 1 0 0 0 7 8 1 0 0 0 8 1 1 0 0 0 9 1 1 0 0 0 4 2 2 0 0 0 M END > 4108273 > 1.93 > -1.13 > 0 > 3.2 > 0 > 1 > HCl > MFCD07778482 > 850411-25-5 > 5-bromo-1-methyl-1,2,3,6-tetrahydropyridine hydrochloride $$$$ 4108274 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 4.6417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 2.0417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.9417 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 4.6417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 8.3042 1.9458 0.0000 F 0 0 0 0 0 0 0 0 0 8.3917 3.9708 0.0000 F 0 0 0 0 0 0 0 0 0 6.3792 4.2167 0.0000 F 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.3417 6.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 8 2 0 0 0 8 6 1 0 0 0 9 2 1 0 0 0 10 3 1 0 0 0 11 3 1 0 0 0 12 3 1 0 0 0 13 4 1 0 0 0 14 8 1 0 0 0 4 7 1 0 0 0 M END > 4108274 > 4.52 > -5.18 > 1 > 35.2 > 1 > 1 > FREE > MFCD08236694 > 885266-98-8 > 4-bromo-2-chloro-6-(trifluoromethoxy)aniline $$$$ 4108275 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 2.2500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 3.4708 0.0000 S 0 0 0 0 0 0 0 0 0 3.1292 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.8542 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.8542 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.2500 0.0000 I 0 0 0 0 0 0 0 0 0 7.1542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 7.1542 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.4542 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 5 1 0 0 0 8 1 1 0 0 0 9 6 2 0 0 0 10 7 2 0 0 0 11 9 1 0 0 0 5 4 2 0 0 0 10 9 1 0 0 0 M END > 4108275 > 6.48 > -7.21 > 0 > 0.0 > 0 > 0 > FREE > MFCD08706227 > 306762-46-9 > 5-bromo-2-iodo-1-benzothiophene $$$$ 4108279 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 1 0 999 V2000 2.9667 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -1.7542 0.0000 N 0 0 3 0 0 0 0 0 0 3.6875 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 3.6792 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 3.6875 -3.8167 0.0000 C 0 0 3 0 0 0 0 0 0 3.6792 -0.5167 0.0000 C 0 0 2 0 0 0 0 0 0 2.2542 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 5.1125 -0.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2542 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.8875 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 2 1 0 0 0 9 11 1 0 0 0 10 8 1 0 0 0 7 11 1 1 0 0 12 10 1 0 0 0 13 6 1 0 0 0 14 6 1 0 0 0 15 6 1 0 0 0 7 12 1 0 0 0 M END > 4108279 > 2.62 > -3.47 > 3 > 29.5 > 0 > 2 > FREE > MFCD11111932 > 1002359-91-2 > tert-butyl (3R)-3-(bromomethyl)-1-piperidinecarboxylate $$$$ 4108281 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -1.5333 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7458 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7458 1.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0.5167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8625 0.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0.5167 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6750 -1.2875 0.0000 N 0 0 0 0 0 0 0 0 0 1.6750 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2083 1.3333 0.0000 F 0 0 0 0 0 0 0 0 0 -4.1833 -0.1792 0.0000 F 0 0 0 0 0 0 0 0 0 -2.7458 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 2.8250 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.8250 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 1.3833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 5 1 0 0 0 10 5 1 0 0 0 11 5 1 0 0 0 12 8 2 0 0 0 13 7 2 0 0 0 14 12 1 0 0 0 4 6 2 0 0 0 13 12 1 0 0 0 M END > 4108281 > 2.5 > -3.28 > 0 > 41.6 > 1 > 2 > FREE > MFCD00223329 > 13577-72-5 > 6-bromo-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine $$$$ 4108282 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 -0.9500 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 -0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0.6667 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3833 -0.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1458 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 11 2 0 0 0 6 3 2 0 0 0 7 4 1 0 0 0 8 2 2 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 6 5 1 0 0 0 8 9 1 0 0 0 M END > 4108282 > 1.66 > -2.14 > 0 > 25.8 > 0 > 2 > FREE > MFCD07778500 > 89892-22-8 > 7-bromoquinazoline $$$$ 4108283 Accelrys06182113592D 1 1.00000 0.00000 0 16 15 0 0 0 999 V2000 6.7833 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 6.0625 -11.5958 0.0000 N 0 0 0 0 0 0 0 0 0 5.3542 -11.1833 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -10.3625 0.0000 C 0 0 0 0 0 0 0 0 0 4.6458 -11.5958 0.0000 N 0 0 0 0 0 0 0 0 0 7.4917 -11.6167 0.0000 O 0 0 0 0 0 0 0 0 0 6.7833 -10.3833 0.0000 O 0 0 0 0 0 0 0 0 0 8.2125 -11.2083 0.0000 C 0 0 3 0 0 0 0 0 0 4.6458 -9.9500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 -11.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 -10.3625 0.0000 C 0 0 0 0 0 0 0 0 0 4.6458 -9.1292 0.0000 Br 0 0 0 0 0 0 0 0 0 7.8000 -10.4500 0.0000 C 0 0 0 0 0 0 0 0 0 8.5167 -10.4292 0.0000 C 0 0 0 0 0 0 0 0 0 8.9167 -11.6125 0.0000 C 0 0 0 0 0 0 0 0 0 9.9667 -10.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 1 2 0 0 0 8 6 1 0 0 0 9 4 2 0 0 0 10 5 1 0 0 0 11 10 2 0 0 0 12 9 1 0 0 0 13 8 1 0 0 0 14 8 1 0 0 0 15 8 1 0 0 0 9 11 1 0 0 0 M END > 4108283 > 2.67 > -3.47 > 3 > 51.2 > 1 > 3 > HCl > MFCD09037866 > 2121653-47-0 > tert-butyl (4-bromo-2-pyridinyl)carbamate hydrochloride $$$$ 4108291 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.3167 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8167 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 1.0667 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0.6917 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 2 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 4 2 0 0 0 8 10 1 0 0 0 9 3 1 0 0 0 10 9 1 0 0 0 3 7 1 0 0 0 M END > 4108291 > 2.13 > -1.98 > 2 > 20.2 > 1 > 1 > FREE > MFCD00002897 > 4654-39-1 > 2-(4-bromophenyl)ethanol $$$$ 4108293 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 2.1167 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6167 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 3.1458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1167 0.5458 0.0000 F 0 0 0 0 0 0 0 0 0 1.3667 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 4.3667 1.8458 0.0000 F 0 0 0 0 0 0 0 0 0 0.9917 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 1 1 0 0 0 10 6 1 0 0 0 11 9 1 0 0 0 6 5 2 0 0 0 M END > 4108293 > 2.85 > -3.26 > 1 > 9.2 > 0 > 1 > FREE > MFCD00070754 > 202865-59-6 > 1-bromo-3,5-difluoro-2-methoxybenzene $$$$ 4108297 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 6.2250 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 6.6375 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 6.2250 -7.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 8.8750 -5.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.9875 -5.0167 0.0000 N 0 0 0 0 0 0 0 0 0 5.4000 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 6.6375 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 7.4625 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 7.4625 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 7.8750 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 1 2 0 0 0 8 2 2 0 0 0 9 7 1 0 0 0 10 9 2 0 0 0 10 8 1 0 0 0 M END > 4108297 > 1.86 > -1.14 > 1 > 26.0 > 1 > 1 > HCl > MFCD00012853 > 5465-63-4 > (2-bromobenzyl)amine hydrochloride $$$$ 4108300 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.3042 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 2.9542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1.0042 1.8750 0.0000 O 0 5 0 0 0 0 0 0 0 3.6042 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 3.6042 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.2542 1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9542 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 2 2 0 0 0 9 5 1 0 0 0 10 4 1 0 0 0 11 7 1 0 0 0 12 3 1 0 0 0 7 9 2 0 0 0 M CHG 2 2 1 6 -1 M END > 4108300 > 2.26 > -3.36 > 1 > 56.0 > 0 > 3 > FREE > MFCD06659505 > 884495-15-2 > 5-bromo-2-chloro-4-methyl-3-nitropyridine $$$$ 4108304 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.0667 1.6458 0.0000 N 0 0 0 0 0 0 0 0 0 1.4167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2.0667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2.7167 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 1.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7667 0.1458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7667 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 6 2 0 0 0 6 3 1 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 2 1 0 0 0 5 4 1 0 0 0 M END > 4108304 > 2.82 > -3.12 > 0 > 12.9 > 0 > 1 > FREE > MFCD07375117 > 132606-40-7 > 3-bromo-6-chloro-2-methylpyridine $$$$ 4108305 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.3792 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 1.7583 0.0000 N 0 0 0 0 0 0 0 0 0 3.7542 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 1.7583 0.0000 Br 0 0 0 0 0 0 0 0 0 3.7542 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.8792 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.3792 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 6 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 10 1 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 4 2 0 0 0 11 4 1 0 0 0 8 11 2 0 0 0 9 7 2 0 0 0 M END > 4108305 > 2.73 > -3.05 > 0 > 12.9 > 0 > 1 > FREE > MFCD04973298 > 63927-22-0 > 8-bromoisoquinoline $$$$ 4108306 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.5750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 0.7333 0.0000 N 0 0 3 0 0 0 0 0 0 2.2250 1.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0.8625 1.7208 0.0000 N 0 0 0 0 0 0 0 0 0 2.2250 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8625 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 3.5250 0.3583 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 7 1 0 0 0 7 3 2 0 0 0 8 4 1 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 9 8 2 0 0 0 6 5 2 0 0 0 M END > 4108306 > 1.33 > -1.78 > 0 > 30.2 > 0 > 2 > FREE > MFCD09261434 > 865156-68-9 > 6-bromoimidazo[1,2-a]pyrimidine $$$$ 4108308 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 1.1042 2.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0.7292 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 1.7458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7292 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 2.9792 1.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 3 4 2 0 0 0 M END > 4108308 > 2.39 > -2.76 > 0 > 38.9 > 1 > 1 > FREE > MFCD02682092 > 588729-99-1 > 5-bromo-2-chloro-3-pyridinamine $$$$ 4108309 Accelrys06182113592D 1 1.00000 0.00000 0 6 6 0 0 0 999 V2000 1.1250 1.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0.6792 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.8375 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8375 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 1.1250 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0708 1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 4 5 1 0 0 0 M END > 4108309 > 1.49 > -1.67 > 0 > 12.9 > 0 > 1 > FREE > MFCD06657592 > 34259-99-9 > 4-bromo-1,3-thiazole $$$$ 4108310 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.1167 1.7583 0.0000 N 0 3 0 0 0 0 0 0 0 1.8667 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 1.1083 0.0000 N 0 0 0 0 0 0 0 0 0 2.2417 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 2.4083 0.0000 O 0 5 0 0 0 0 0 0 0 3.3667 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7417 1.1083 0.0000 O 0 0 0 0 0 0 0 0 0 2.9917 2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 1.7583 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8667 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 2 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 9 2 0 0 0 8 1 2 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 3 7 1 0 0 0 M CHG 2 1 1 6 -1 M END > 4108310 > 1.66 > -2.59 > 1 > 56.0 > 0 > 3 > FREE > MFCD03095219 > 22282-96-8 > 6-bromo-2-methyl-3-nitropyridine $$$$ 4108312 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 4.0417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 4.0417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 4.6917 2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 2.7417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 5.3417 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 3.3917 2.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.7417 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 -0.7917 0.0000 Br 0 0 0 0 0 0 0 0 0 5.9917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 6.6417 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 4 2 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 7 1 0 0 0 12 8 1 0 0 0 13 12 1 0 0 0 6 10 2 0 0 0 M END > 4108312 > 3.63 > -4.22 > 3 > 26.3 > 0 > 2 > FREE > MFCD00013635 > 76008-73-6 > ethyl 5-bromo-2-chlorobenzoate $$$$ 4108313 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 2.0542 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0.7542 1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0542 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4042 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7000 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 8 2 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 7 6 1 0 0 0 M END > 4108313 > 3.41 > -3.49 > 0 > 0.0 > 0 > 0 > FREE > MFCD04972694 > 59907-12-9 > 1-bromo-2-fluoro-3-methylbenzene $$$$ 4108315 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 1.4417 1.6125 0.0000 N 0 0 3 0 0 0 0 0 0 1.4417 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0.7250 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 2.0875 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2.0875 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 2.7375 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0.2875 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0.7250 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 1.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 6 1 0 0 0 8 9 2 0 0 0 9 1 1 0 0 0 10 6 1 0 0 0 3 8 1 0 0 0 7 5 2 0 0 0 M END > 4108315 > 2.1 > -2.43 > 0 > 17.3 > 0 > 1 > FREE > MFCD06496200 > 6188-23-4 > 6-bromoimidazo[1,2-a]pyridine $$$$ 4108320 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 1.7667 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0.4750 0.8375 0.0000 N 0 0 0 0 0 0 0 0 0 2.4167 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 1.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1167 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0.4750 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 6 1 0 0 0 9 4 1 0 0 0 10 11 2 0 0 0 11 1 1 0 0 0 9 2 2 0 0 0 6 7 2 0 0 0 M END > 4108320 > 2.73 > -3.05 > 0 > 12.9 > 0 > 1 > FREE > MFCD04973299 > 34784-05-9 > 6-bromoisoquinoline $$$$ 4108967 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 3.0125 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3000 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 4.4458 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 2.3000 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.0125 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 -4.4292 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5792 -1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.4375 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 5.1583 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 5.1542 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 1 1 0 0 0 9 6 1 0 0 0 10 4 1 0 0 0 11 5 2 0 0 0 12 11 1 0 0 0 7 4 2 0 0 0 10 12 2 0 0 0 M END > 4108967 > 3.1 > -3.62 > 0 > 12.9 > 0 > 1 > FREE > MFCD11110270 > 16567-11-6 > 8-bromo-6-chloroquinoline $$$$ 4109657 Accelrys06182113592D 1 1.00000 0.00000 0 7 7 0 0 0 999 V2000 7.4750 -3.3792 0.0000 N 0 0 0 0 0 0 0 0 0 7.8292 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4042 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 8.1875 -3.3792 0.0000 N 0 0 0 0 0 0 0 0 0 7.2542 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 9.0792 -2.4917 0.0000 Br 0 0 0 0 0 0 0 0 0 6.5792 -2.4917 0.0000 Br 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 3 2 2 0 0 0 M END > 4109657 > 2.41 > -2.91 > 0 > 28.7 > 1 > 1 > FREE > MFCD00159645 > 67460-86-0 > 3,5-dibromo-1H-pyrazole $$$$ 4110358 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 0.3875 -9.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5625 -8.4250 0.0000 N 0 0 3 0 0 0 0 0 0 -0.2958 -9.3042 0.0000 O 0 0 0 0 0 0 0 0 0 1.2625 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0.9000 -9.6000 0.0000 O 0 0 0 0 0 0 0 0 0 1.5875 -7.6500 0.0000 C 0 0 3 0 0 0 0 0 0 -0.4708 -9.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0.5917 -6.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0.0125 -7.9750 0.0000 C 0 0 0 0 0 0 0 0 0 1.2875 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -8.2917 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2917 -7.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1583 -10.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 -10.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6375 -10.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 13 1 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 12 1 0 0 0 12 6 1 0 0 0 13 9 1 0 0 0 14 7 1 0 0 0 15 7 1 0 0 0 16 7 1 0 0 0 8 10 1 0 0 0 M END > 4110358 > 1.67 > -2.77 > 3 > 38.8 > 0 > 3 > FREE > MFCD24857239 > tert-butyl 6-(bromomethyl)-1,4-oxazepane-4-carboxylate $$$$ 4110379 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 5.0292 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 5.7500 -6.8792 0.0000 N 0 0 0 0 0 0 0 0 0 5.0292 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 5.7375 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 4.3250 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 6.4542 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 6.4500 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 4.3250 -4.4292 0.0000 F 0 0 0 0 0 0 0 0 0 7.1542 -5.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6167 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 3.6167 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 4.3250 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 7 1 0 0 0 7 4 2 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 12 3 2 0 0 0 12 10 1 0 0 0 2 6 2 0 0 0 M END > 4110379 > 3.22 > -3.6 > 0 > 12.9 > 0 > 1 > FREE > MFCD22690573 > 1416439-00-3 > 3-bromo-5-fluoroquinoline $$$$ 4110381 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 6.7750 -6.3875 0.0000 N 0 0 0 0 0 0 0 0 0 6.0500 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3375 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 6.0500 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 6.7667 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 5.3375 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 4.6250 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 7.4875 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 7.4792 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 4.6250 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 3.9125 -6.3917 0.0000 F 0 0 0 0 0 0 0 0 0 8.1917 -4.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 9 2 0 0 0 6 4 2 0 0 0 7 3 1 0 0 0 8 1 2 0 0 0 9 8 1 0 0 0 10 6 1 0 0 0 11 7 1 0 0 0 12 9 1 0 0 0 4 5 1 0 0 0 7 10 2 0 0 0 M END > 4110381 > 3.21 > -3.59 > 0 > 12.9 > 0 > 1 > FREE > MFCD22690583 > 225366-90-5 > 3-bromo-7-fluoroquinoline $$$$ 4110391 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 5.7167 -10.9458 0.0000 N 0 0 3 0 0 0 0 0 0 4.8917 -10.9500 0.0000 C 0 0 0 0 0 0 0 0 0 6.9833 -10.5292 0.0000 C 0 0 0 0 0 0 0 0 0 6.2000 -10.2792 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 -11.6125 0.0000 C 0 0 0 0 0 0 0 0 0 6.9875 -11.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.4833 -11.6667 0.0000 O 0 0 0 0 0 0 0 0 0 4.4750 -10.2375 0.0000 O 0 0 0 0 0 0 0 0 0 7.7000 -10.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.6583 -11.6708 0.0000 C 0 0 3 0 0 0 0 0 0 7.7000 -11.7667 0.0000 C 0 0 0 0 0 0 0 0 0 8.4167 -10.5250 0.0000 C 0 0 0 0 0 0 0 0 0 8.4167 -11.3542 0.0000 C 0 0 0 0 0 0 0 0 0 9.8458 -10.5167 0.0000 Br 0 0 0 0 0 0 0 0 0 9.1292 -10.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 -11.6667 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 -10.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 -12.4917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 2 1 0 0 0 8 2 2 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 6 1 0 0 0 12 9 2 0 0 0 13 11 2 0 0 0 14 15 1 0 0 0 15 12 1 0 0 0 16 10 1 0 0 0 17 10 1 0 0 0 18 10 1 0 0 0 3 6 2 0 0 0 12 13 1 0 0 0 M END > 4110391 > 3.14 > -4.16 > 3 > 29.5 > 0 > 2 > FREE > MFCD16996078 > 201342-42-9 > tert-butyl 5-(bromomethyl)-1,3-dihydro-2H-isoindole-2-carboxylate $$$$ 4110423 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 4.6417 2.6458 0.0000 N 0 0 3 0 0 0 0 0 0 4.6417 4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 4.5917 0.0000 N 0 0 0 0 0 0 0 0 0 3.3417 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 3.3417 4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 2.0417 4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 6.5292 0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0.7500 1.8958 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 5 2 0 0 0 9 8 1 0 0 0 10 3 1 0 0 0 11 8 1 0 0 0 6 4 1 0 0 0 7 9 2 0 0 0 M END > 4110423 > 3.38 > -4.44 > 0 > 17.3 > 0 > 1 > FREE > MFCD18800553 > 474706-74-6 > 6-bromo-3-iodoimidazo[1,2-a]pyridine $$$$ 4110442 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 4.8542 -3.1167 0.0000 N 0 0 3 0 0 0 0 0 0 4.1917 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 5.5250 -2.6292 0.0000 N 0 0 0 0 0 0 0 0 0 4.4417 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 5.2667 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 -3.9417 0.0000 C 0 0 3 0 0 0 0 0 0 3.4042 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 -4.3625 0.0000 O 0 0 0 0 0 0 0 0 0 2.7917 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 5.7542 -1.1792 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1542 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 5.5750 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 5 1 0 0 0 11 6 1 0 0 0 12 8 1 0 0 0 13 11 1 0 0 0 14 13 1 0 0 0 5 4 1 0 0 0 12 14 1 0 0 0 M END > 4110442 > 0.8 > -1.77 > 2 > 44.1 > 0 > 3 > FREE > MFCD31618004 > 2227206-50-8 > 3-bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-carbaldehyde $$$$ 4110459 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 3.3875 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 1.9625 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 4.2667 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 1.1708 0.0000 S 0 0 0 0 0 0 0 0 0 1.9625 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 4.0125 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7667 2.3833 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 5 4 1 0 0 0 M END > 4110459 > 3.16 > -3.77 > 0 > 12.9 > 0 > 1 > FREE > MFCD23135672 > 1206708-88-4 > 2,4-dibromo-5-methyl-1,3-thiazole $$$$ 4110465 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 7.1042 -11.7750 0.0000 N 0 0 0 0 0 0 0 0 0 6.6167 -12.4458 0.0000 C 0 0 0 0 0 0 0 0 0 7.8875 -12.0333 0.0000 C 0 0 0 0 0 0 0 0 0 7.1042 -13.1125 0.0000 N 0 0 0 0 0 0 0 0 0 7.8875 -12.8583 0.0000 N 0 0 0 0 0 0 0 0 0 5.7917 -12.4458 0.0000 N 0 0 3 0 0 0 0 0 0 4.1417 -12.4458 0.0000 N 0 0 0 0 0 0 0 0 0 8.5542 -11.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 5.3792 -11.7292 0.0000 C 0 0 0 0 0 0 0 0 0 5.3792 -13.1625 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -13.1625 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -11.7292 0.0000 C 0 0 0 0 0 0 0 0 0 6.3083 -9.3875 0.0000 Br 0 0 0 0 0 0 0 0 0 7.4667 -9.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 12 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 9 1 0 0 0 5 4 1 0 0 0 7 11 1 0 0 0 M END > 4110465 > -0.26 > 0.34 > 1 > 56.8 > 2 > 3 > 2HBr > MFCD32641779 > 1-(3-bromo-1H-1,2,4-triazol-5-yl)piperazine dihydrobromide $$$$ 4110474 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 0.6167 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0.4125 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2458 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9958 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5833 -0.8542 0.0000 N 0 0 3 0 0 0 0 0 0 1.0792 -1.4917 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3583 1.7250 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.0833 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 4 5 1 0 0 0 M END > 4110474 > 1.99 > -2.66 > 0 > 30.7 > 0 > 2 > FREE > MFCD09426402 > 23579-79-5 > 3,5-dibromo-1-methyl-1H-1,2,4-triazole $$$$ 4110480 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 3.1292 3.8708 0.0000 N 0 0 0 0 0 0 0 0 0 2.2500 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 1.4458 0.0000 N 0 0 0 0 0 0 0 0 0 4.5542 1.9083 0.0000 N 0 0 3 0 0 0 0 0 0 4.5542 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.6583 0.0000 Br 0 0 0 0 0 0 0 0 0 5.7667 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 8.3542 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 7.1417 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 9 1 0 0 0 9 7 1 0 0 0 4 3 1 0 0 0 M END > 4110480 > -0.06 > -0.55 > 2 > 50.9 > 1 > 3 > FREE > MFCD28142549 > 1630763-72-2 > 2-(3-bromo-1H-1,2,4-triazol-1-yl)ethanol $$$$ 4110489 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 3.1292 3.8708 0.0000 N 0 0 0 0 0 0 0 0 0 2.2500 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 1.4458 0.0000 N 0 0 0 0 0 0 0 0 0 4.5542 1.9083 0.0000 N 0 0 3 0 0 0 0 0 0 4.5542 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 5.7667 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 7.1417 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 8.3542 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0.7500 2.6583 0.0000 Br 0 0 0 0 0 0 0 0 0 7.2917 3.1250 0.0000 N 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 4 3 1 0 0 0 M END > 4110489 > -0.75 > -1.37 > 2 > 73.8 > 1 > 3 > FREE > MFCD28142539 > 1630763-71-1 > 2-(3-bromo-1H-1,2,4-triazol-1-yl)acetamide $$$$ 4110493 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.9542 3.2833 0.0000 N 0 0 3 0 0 0 0 0 0 5.5500 1.4583 0.0000 N 0 0 0 0 0 0 0 0 0 4.0875 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 3.8708 0.0000 N 0 0 0 0 0 0 0 0 0 6.3167 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 2.7000 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 1.2750 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 7.8125 2.8750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5167 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 8 1 0 0 0 5 2 1 0 0 0 10 11 1 0 0 0 M END > 4110493 > 0.03 > -0.83 > 0 > 49.2 > 0 > 4 > FREE > MFCD28400932 > 1674390-11-4 > 2-bromo-7,8-dihydro[1,2,4]triazolo[5,1-b][1,5,3]dioxazepine $$$$ 4110498 Accelrys06182113592D 1 1.00000 0.00000 0 11 12 0 0 0 999 V2000 3.4625 -6.1000 0.0000 N 0 0 3 0 0 0 0 0 0 3.4542 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7417 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2417 -5.0125 0.0000 N 0 0 0 0 0 0 0 0 0 2.7417 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4.2500 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 4.7292 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.7417 -7.3417 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7375 -4.0375 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 1 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 11 5 1 0 0 0 9 4 1 0 0 0 5 7 2 0 0 0 M END > 4110498 > 2.35 > -2.76 > 0 > 37.5 > 1 > 2 > FREE > 5-bromoimidazo[1,2-a]pyridin-8-ol $$$$ 4110510 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 8.2250 3.3958 0.0000 N 0 0 0 0 0 0 0 0 0 5.9167 4.1375 0.0000 N 0 0 3 0 0 0 0 0 0 7.3417 4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 5.9167 2.6458 0.0000 N 0 0 0 0 0 0 0 0 0 7.3417 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 4.7042 5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 3.3292 4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 3.1750 2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 7.8042 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 7.8042 6.0292 0.0000 O 0 0 0 0 0 0 0 0 0 2.1167 5.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0.7500 4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 5 1 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 11 1 0 0 0 2 4 1 0 0 0 M END > 4110510 > 0.79 > -1.6 > 3 > 77.2 > 1 > 5 > FREE > MFCD28400930 > 1674389-82-2 > methyl (3-bromo-5-hydroxy-1H-1,2,4-triazol-1-yl)acetate $$$$ 4110520 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 6.8042 4.0917 0.0000 N 0 0 0 0 0 0 0 0 0 4.5000 3.3583 0.0000 N 0 0 3 0 0 0 0 0 0 5.3792 2.1458 0.0000 N 0 0 0 0 0 0 0 0 0 6.8042 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 5.3792 4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 8.0167 1.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 4.9167 5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 11 5 1 0 0 0 2 3 1 0 0 0 M END > 4110520 > 0.45 > -0.8 > 2 > 68.0 > 1 > 4 > FREE > MFCD28400945 > 1674389-95-7 > (3-bromo-5-methyl-1H-1,2,4-triazol-1-yl)acetic acid $$$$ 4110577 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 4.5000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 5.3792 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 5.3792 0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 6.8042 1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 6.8042 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 8.0167 3.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2500 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0.7500 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 5 1 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 5 4 2 0 0 0 M END > 4110577 > 0.54 > -1.16 > 2 > 52.3 > 0 > 4 > FREE > MFCD12022344 > methyl 3-bromo-5-isoxazolecarboxylate $$$$ 4110594 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 3.3875 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 4.2667 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 1.9625 3.1333 0.0000 N 0 0 3 0 0 0 0 0 0 5.7667 2.3833 0.0000 C 0 0 3 0 0 0 0 0 0 7.0667 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7500 4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 9 3 1 0 0 0 10 5 1 0 0 0 5 4 1 0 0 0 8 7 1 0 0 0 M END > 4110594 > 0.79 > -1.35 > 1 > 30.7 > 0 > 2 > FREE > MFCD30529739 > 5-bromo-3-cyclopropyl-1-methyl-1H-1,2,4-triazole $$$$ 4110595 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 -0.4833 0.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0.3000 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 -0.7875 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4833 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9708 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0.9667 0.5208 0.0000 C 0 0 3 0 0 0 0 0 0 1.3042 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7958 -0.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9667 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 9 5 1 0 0 0 10 3 1 0 0 0 3 4 1 0 0 0 7 8 1 0 0 0 M END > 4110595 > 0.79 > -1.35 > 1 > 30.7 > 0 > 2 > FREE > MFCD30570289 > 3-bromo-5-cyclopropyl-1-methyl-1H-1,2,4-triazole $$$$ 4110599 Accelrys06182113592D 1 1.00000 0.00000 0 10 9 0 0 0 999 V2000 6.8208 -10.7917 0.0000 N 0 0 0 0 0 0 0 0 0 7.4917 -11.2792 0.0000 C 0 0 0 0 0 0 0 0 0 7.2333 -12.0667 0.0000 N 0 0 0 0 0 0 0 0 0 6.1583 -11.2792 0.0000 C 0 0 0 0 0 0 0 0 0 6.4083 -12.0667 0.0000 N 0 0 0 0 0 0 0 0 0 5.3750 -11.0250 0.0000 C 0 0 0 0 0 0 0 0 0 8.2792 -11.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 4.4167 -9.9625 0.0000 N 0 0 0 0 0 0 0 0 0 5.2042 -10.2167 0.0000 C 0 0 0 0 0 0 0 0 0 10.4042 -11.7417 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 6 1 0 0 0 3 5 1 0 0 0 M END > 4110599 > 0.12 > 0.31 > 2 > 67.6 > 2 > 3 > HBr > 2-(3-bromo-1H-1,2,4-triazol-5-yl)ethanamine hydrobromide $$$$ 4110602 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -1.4333 -15.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0958 -15.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -16.3000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8458 -16.3000 0.0000 N 0 0 3 0 0 0 0 0 0 -0.7583 -15.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8708 -15.2542 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0292 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3333 -16.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0.6375 -15.8125 0.0000 O 0 0 0 0 0 0 0 0 0 1.4250 -15.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 5 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 9 7 1 0 0 0 10 9 1 0 0 0 4 3 1 0 0 0 M END > 4110602 > 0.66 > -1.27 > 2 > 39.9 > 0 > 3 > FREE > 5-bromo-3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole $$$$ 4110603 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 5.2375 -14.8875 0.0000 N 0 0 0 0 0 0 0 0 0 5.9042 -15.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.5750 -15.3667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8250 -16.1542 0.0000 N 0 0 0 0 0 0 0 0 0 5.6500 -16.1542 0.0000 N 0 0 3 0 0 0 0 0 0 3.7917 -15.1167 0.0000 Br 0 0 0 0 0 0 0 0 0 6.6917 -15.1167 0.0000 C 0 0 0 0 0 0 0 0 0 6.1292 -16.8250 0.0000 C 0 0 0 0 0 0 0 0 0 7.3042 -15.6667 0.0000 O 0 0 0 0 0 0 0 0 0 8.0917 -15.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 10 9 1 0 0 0 4 5 1 0 0 0 M END > 4110603 > 0.66 > -1.27 > 2 > 39.9 > 0 > 3 > FREE > 3-bromo-5-(methoxymethyl)-1-methyl-1H-1,2,4-triazole $$$$ 4191314 Accelrys06182113592D 1 1.00000 0.00000 0 9 8 0 0 0 999 V2000 1.0625 0.6250 0.0000 S 0 0 0 0 0 0 0 0 0 0.3917 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0.6500 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.4750 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3250 0.6958 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1542 1.1083 0.0000 N 0 0 0 0 0 0 0 0 0 2.4417 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 0.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 8 1 0 0 0 8 3 1 0 0 0 5 4 1 0 0 0 M END > 4191314 > 1.64 > -2.52 > 1 > 26.0 > 1 > 1 > HCl > MFCD08752581 > 1001414-56-7 > [(5-bromo-2-thienyl)methyl]amine hydrochloride $$$$ 4300131 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 0.6042 -0.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0.5875 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0958 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 1.7542 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0.9000 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7000 -0.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0667 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7000 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7000 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 2 1 0 0 0 11 10 2 0 0 0 12 1 1 0 0 0 13 8 1 0 0 0 14 5 1 0 0 0 15 9 1 0 0 0 16 15 1 0 0 0 2 4 1 0 0 0 7 9 2 0 0 0 M END > 4300131 > 3.46 > -2.54 > 2 > 31.2 > 0 > 2 > FREE > MFCD05864564 > 111083-32-0 > 6-bromo-5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde $$$$ 4300332 Accelrys06182113592D 1 1.00000 0.00000 0 8 8 0 0 0 999 V2000 1.5667 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 -1.4542 0.0000 S 0 0 0 0 0 0 0 0 0 2.1292 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5000 2.5875 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 5 3 1 0 0 0 M END > 4300332 > 2.25 > -2.65 > 1 > 17.1 > 0 > 1 > FREE > MFCD01318960 > 18791-78-1 > 4-bromothiophene-3-carbaldehyde $$$$ 4400497 Accelrys06182113592D 1 1.00000 0.00000 0 18 20 0 0 0 999 V2000 -0.7958 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7958 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3708 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2125 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2125 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7958 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2208 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5333 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5333 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1000 0.7833 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3667 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 2 0 0 0 4 2 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 7 2 0 0 0 10 4 1 0 0 0 11 8 2 0 0 0 12 7 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 5 1 0 0 0 16 6 1 0 0 0 17 15 1 0 0 0 18 17 1 0 0 0 3 4 1 0 0 0 18 16 1 0 0 0 10 13 2 0 0 0 M END > 4400497 > 4.65 > -4.14 > 1 > 50.2 > 1 > 3 > FREE > MFCD00681032 > 37509-14-1 > 7-bromo-1,2,3,4-tetrahydroacridine-9-carboxylic acid $$$$ 4401378 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4875 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 1.7667 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 2.6958 0.0000 O 0 0 0 0 0 0 0 0 0 2.4875 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3500 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3458 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0708 -1.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 3.2000 0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 3.7792 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 2 0 0 0 7 1 2 0 0 0 8 3 2 0 0 0 9 11 2 0 0 0 10 5 2 0 0 0 11 7 1 0 0 0 12 13 2 0 0 0 13 6 1 0 0 0 14 5 1 0 0 0 15 12 1 0 0 0 16 7 1 0 0 0 17 16 1 0 0 0 3 9 1 0 0 0 8 12 1 0 0 0 M END > 4401378 > 3.48 > -1.84 > 3 > 46.5 > 1 > 3 > FREE > MFCD02669590 > 329269-13-8 > (6-bromo-2-methoxy-1-naphthyl)acetic acid $$$$ 5100225 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 3.3292 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.3292 -1.4500 0.0000 N 0 0 3 0 0 0 0 0 0 2.5417 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.5417 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 1.8292 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 1.8292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 4.3917 0.8458 0.0000 O 0 0 0 0 0 0 0 0 0 1.1167 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 3.5875 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 0.0458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 3 2 0 0 0 8 1 1 0 0 0 9 8 2 0 0 0 10 7 1 0 0 0 11 10 2 0 0 0 12 2 1 0 0 0 13 10 1 0 0 0 2 5 1 0 0 0 11 6 1 0 0 0 M END > 5100225 > 3.1 > -0.25 > 1 > 22.0 > 0 > 1 > FREE > MFCD03906373 > 10102-94-0 > 5-bromo-1-methyl-1H-indole-3-carbaldehyde $$$$ 5101702 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 0.7042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2125 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.1042 0.0000 C 0 0 3 0 0 0 0 0 0 -3.1333 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2125 3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0708 3.3333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6292 -3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 4.5500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5500 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 6 2 0 0 0 6 3 1 0 0 0 7 2 2 0 0 0 8 5 1 0 0 0 9 4 1 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 7 5 1 0 0 0 M END > 5101702 > 2.8 > -5.66 > 2 > 20.2 > 1 > 1 > FREE > MFCD00021911 > 4489-22-9 > 1-(4-bromophenyl)-1-propanol $$$$ 5101703 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -0.7000 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1958 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7875 -0.8167 0.0000 C 0 0 3 0 0 0 0 0 0 -3.6708 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6708 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1958 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1833 2.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7875 -2.5500 0.0000 O 0 0 0 0 0 0 0 0 0 2.2792 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 5.2292 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 7 2 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 4 1 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 6 5 1 0 0 0 M END > 5101703 > 3.33 > -2.66 > 3 > 20.2 > 1 > 1 > FREE > MFCD00021926 > 22135-53-1 > 1-(4-bromophenyl)-1-butanol $$$$ 5101775 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -1.9250 9.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2792 9.5167 0.0000 N 0 0 3 0 0 0 0 0 0 1.8042 16.0000 0.0000 O 0 0 0 0 0 0 0 0 0 9.2625 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7333 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 9.2625 -9.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 -9.7167 0.0000 C 0 0 0 0 0 0 0 0 0 12.9917 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 12.8000 -16.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -12.9417 15.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -12.9917 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 8 2 0 0 0 8 6 1 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 3 1 0 0 0 12 3 1 0 0 0 7 9 1 0 0 0 M END > 5101775 > 1.55 > -3.21 > 1 > 20.3 > 0 > 1 > FREE > MFCD00463696 > 18469-37-9 > 4-bromo-N,N-dimethylbenzamide $$$$ 5128501 Accelrys06182113592D 1 1.00000 0.00000 0 17 19 0 0 0 999 V2000 -3.4208 0.6458 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4208 -0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9125 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9458 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3958 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9458 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8708 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3958 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8708 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 1.5458 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.4708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4708 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9833 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9833 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 3 1 0 0 0 7 4 2 0 0 0 8 6 1 0 0 0 9 6 2 0 0 0 10 12 2 0 0 0 11 8 2 0 0 0 12 9 1 0 0 0 13 10 1 0 0 0 14 4 1 0 0 0 15 7 1 0 0 0 16 14 2 0 0 0 17 16 1 0 0 0 5 2 2 0 0 0 17 15 2 0 0 0 11 10 1 0 0 0 M END > 5128501 > 4.25 > -4.91 > 1 > 25.8 > 0 > 2 > FREE > MFCD00222258 > 5021-45-4 > 2-(4-bromophenyl)quinoxaline $$$$ 5130428 Accelrys06182113592D 1 1.00000 0.00000 0 15 17 0 0 0 999 V2000 7.0375 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 6.3167 -6.5917 0.0000 N 0 0 0 0 0 0 0 0 0 7.0417 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.6000 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 5.5917 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8792 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.8792 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 7.7500 -7.4375 0.0000 O 0 0 0 0 0 0 0 0 0 4.1667 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 7.7667 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 4.1667 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.4542 -4.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 8.4792 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 8.4792 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 4 2 0 0 0 8 5 2 0 0 0 9 6 2 0 0 0 10 7 1 0 0 0 11 3 1 0 0 0 12 8 1 0 0 0 13 10 1 0 0 0 14 6 1 0 0 0 15 14 1 0 0 0 5 4 1 0 0 0 11 15 1 0 0 0 12 10 2 0 0 0 M END > 5130428 > 3.46 > -4.08 > 0 > 32.9 > 1 > 1 > FREE > MFCD00459403 > 59514-18-0 > 6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-one $$$$ 5130444 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 -0.4833 -0.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0.1000 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6458 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6458 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5208 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2208 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2208 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2958 1.5958 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2542 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 9 6 2 0 0 0 10 1 1 0 0 0 11 3 1 0 0 0 12 13 1 0 0 0 13 7 2 0 0 0 14 12 1 0 0 0 15 6 1 0 0 0 16 15 1 0 0 0 4 3 1 0 0 0 8 12 2 0 0 0 11 16 1 0 0 0 M END > 5130444 > 3.65 > -4.35 > 0 > 22.0 > 0 > 1 > FREE > MFCD00459405 > 59514-19-1 > 6-bromo-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one $$$$ 5131629 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -0.9500 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9500 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3708 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6958 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0.2042 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0.2042 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6958 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1208 -0.6000 0.0000 Br 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 5 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 3 1 0 0 0 11 4 1 0 0 0 12 9 1 0 0 0 13 9 1 0 0 0 4 2 1 0 0 0 8 12 2 0 0 0 M END > 5131629 > 3.5 > -3.94 > 0 > 66.2 > 2 > 4 > FREE > MFCD00457865 > 1910-90-3 > 6-bromo-2,3-quinoxalinediol $$$$ 5136053 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 -1.4208 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6458 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2000 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6625 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0833 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8000 1.3458 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.1833 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8625 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8833 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5625 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 5 2 0 0 0 7 3 1 0 0 0 8 13 1 0 0 0 9 8 1 0 0 0 10 7 2 0 0 0 11 7 1 0 0 0 12 10 1 0 0 0 13 11 2 0 0 0 14 5 1 0 0 0 12 8 2 0 0 0 M END > 5136053 > 1.92 > -2.71 > 3 > 46.2 > 1 > 2 > FREE > MFCD00017819 > 38418-24-5 > N-(4-bromophenyl)-3-oxobutanamide $$$$ 5148120 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.2958 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7333 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1125 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1000 1.1708 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5792 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 3.9375 0.0833 0.0000 C 0 0 3 0 0 0 0 0 0 3.9792 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 5.2375 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 11 1 0 0 0 3 6 2 0 0 0 M END > 5148120 > 2.56 > -3.18 > 3 > 42.2 > 1 > 2 > FREE > MFCD00498023 > 300381-28-6 > 5-bromo-N-isobutyl-2-furamide $$$$ 5157026 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 1.4042 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 1.9000 0.0000 N 0 0 3 0 0 0 0 0 0 0.6500 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.3875 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8708 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6500 1.5125 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1667 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.6500 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1125 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8958 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.6875 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 8 2 1 0 0 0 9 2 1 0 0 0 10 3 2 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 13 9 1 0 0 0 14 8 1 0 0 0 15 13 1 0 0 0 6 12 1 0 0 0 14 15 1 0 0 0 M END > 5157026 > 2.74 > -3.5 > 1 > 20.3 > 0 > 1 > FREE > MFCD00194116 > 59507-53-8 > 1-(3-bromobenzoyl)piperidine $$$$ 5181594 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 -1.9708 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7458 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7458 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1625 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1625 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1625 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1500 -3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9833 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7833 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5458 1.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3458 -0.8667 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5208 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1708 2.4333 0.0000 H 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 1 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 2 1 0 0 0 11 10 2 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 8 1 0 0 0 15 13 1 0 0 0 16 10 1 0 0 0 4 2 2 0 0 0 M END > 5181594 > 1.76 > -2.69 > 4 > 52.6 > 0 > 4 > FREE > MFCD00452230 > 52783-83-2 > 5-bromo-4-formyl-2-methoxyphenyl acetate $$$$ 5211655 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -4.1125 1.9458 0.0000 N 0 3 0 0 0 0 0 0 0 -3.2958 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1000 2.8500 0.0000 O 0 5 0 0 0 0 0 0 0 0.7667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9125 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 1.5875 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0500 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2500 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4708 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6500 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4500 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6708 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9667 2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 7 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 13 1 0 0 0 8 4 2 0 0 0 9 2 1 0 0 0 10 2 2 0 0 0 11 6 2 0 0 0 12 6 1 0 0 0 13 14 1 0 0 0 14 17 2 0 0 0 15 18 1 0 0 0 16 9 2 0 0 0 17 10 1 0 0 0 18 12 2 0 0 0 19 11 1 0 0 0 20 15 1 0 0 0 14 16 1 0 0 0 15 19 2 0 0 0 M CHG 2 1 1 3 -1 M END > 5211655 > 4.0 > -5.46 > 4 > 69.4 > 0 > 4 > FREE > MFCD00428549 > 111946-84-0 > 1-(4-bromophenyl)-2-(4-nitrophenoxy)ethanone $$$$ 5216238 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -0.5708 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5708 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3333 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3333 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0.9875 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1125 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 0.1708 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 0.2125 0.0000 Br 0 0 0 0 0 0 0 0 0 0.2042 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.9875 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 9 1 0 0 0 8 2 1 0 0 0 9 4 2 0 0 0 10 7 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 7 3 2 0 0 0 M END > 5216238 > 3.04 > -3.46 > 2 > 43.1 > 1 > 1 > FREE > MFCD00561831 > 36372-62-0 > 1-(2-amino-4-bromophenyl)propan-1-one $$$$ 5216515 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.9458 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -2.5875 0.0000 C 0 0 3 0 0 0 0 0 0 -3.1625 -2.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.1833 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7208 1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 2.4542 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 2.9375 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 1 1 0 0 0 10 4 1 0 0 0 11 7 1 0 0 0 12 7 1 0 0 0 13 7 1 0 0 0 5 2 1 0 0 0 M END > 5216515 > 3.67 > -3.54 > 1 > 40.5 > 2 > 2 > FREE > MFCD00168258 > 38475-36-4 > 3-bromo-5-tert-butylbenzene-1,2-diol $$$$ 5219413 Accelrys06182113592D 1 1.00000 0.00000 0 18 21 0 0 0 999 V2000 -1.4000 0.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0.1667 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4333 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6708 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8625 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8875 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8333 0.8958 0.0000 C 0 0 3 0 0 0 0 0 0 -3.8833 1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6208 2.8958 0.0000 C 0 0 3 0 0 0 0 0 0 3.0500 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0.8875 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2958 2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2708 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 3.0500 -2.5042 0.0000 Br 0 0 0 0 0 0 0 0 0 4.4292 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 10 4 1 0 0 0 11 13 1 0 0 0 12 2 1 0 0 0 13 12 2 0 0 0 14 9 1 0 0 0 15 9 1 0 0 0 16 10 1 0 0 0 17 7 1 0 0 0 18 11 1 0 0 0 15 8 1 0 0 0 14 10 1 0 0 0 16 8 1 0 0 0 11 7 2 0 0 0 M END > 5219413 > 5.6 > -5.65 > 1 > 20.2 > 1 > 1 > FREE > MFCD01825625 > 63013-55-8 > 4-(1-adamantyl)-2-bromophenol $$$$ 5225515 Accelrys06182113592D 1 1.00000 0.00000 0 21 23 0 0 0 999 V2000 5.6667 -2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 5.0667 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 4.6875 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 5.4375 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -2.3875 0.0000 S 0 0 0 0 0 0 0 0 0 4.2542 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 3.5042 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0042 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 -3.5875 0.0000 S 0 0 0 0 0 0 0 0 0 1.8375 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 5.8875 -1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 1.1292 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0.5667 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -3.6375 0.0000 Br 0 0 0 0 0 0 0 0 0 6.3792 -2.6292 0.0000 H 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 6 1 0 0 0 10 11 1 0 0 0 11 9 2 0 0 0 12 2 2 0 0 0 13 7 1 0 0 0 14 4 2 0 0 0 15 13 1 0 0 0 16 13 2 0 0 0 17 18 2 0 0 0 18 16 1 0 0 0 19 15 2 0 0 0 20 17 1 0 0 0 21 1 1 0 0 0 5 3 1 0 0 0 7 10 2 0 0 0 19 17 1 0 0 0 M END > 5225515 > 3.94 > -5.23 > 2 > 42.2 > 1 > 2 > FREE > MFCD20502973 > 1383845-75-7 > (5Z)-5-{[5-(4-bromophenyl)-2-furyl]methylene}-2-thioxo-1,3-thiazolidin-4-one $$$$ 5226017 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 4.0042 -2.6375 0.0000 N 0 0 3 0 0 0 0 0 0 4.4500 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.2000 -2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 1.9875 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 1.9875 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.6375 -3.5375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.2375 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3375 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 2 2 0 0 0 9 6 2 0 0 0 10 5 2 0 0 0 11 9 1 0 0 0 12 6 1 0 0 0 13 1 1 0 0 0 14 11 1 0 0 0 3 5 1 0 0 0 7 11 2 0 0 0 M END > 5226017 > 2.1 > -2.85 > 0 > 37.4 > 0 > 2 > FREE > MFCD00566037 > 124807-89-2 > 7-bromo-1,5-dimethyl-1H-indole-2,3-dione $$$$ 5245801 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 2.4875 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 1.2167 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 3.9542 0.1625 0.0000 N 0 0 3 0 0 0 0 0 0 2.4125 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 1.6250 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1792 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0.3917 0.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 3.9625 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 4.7167 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 4.7375 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 5.5042 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 5.5042 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 5 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 13 1 0 0 0 4 7 2 0 0 0 12 14 1 0 0 0 M END > 5245801 > 1.92 > -2.72 > 1 > 33.4 > 0 > 2 > FREE > MFCD00460880 > 57785-36-1 > 1-(5-bromo-2-furoyl)piperidine $$$$ 5245803 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -1.3500 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9708 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4958 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 -1.4167 0.0000 N 0 0 3 0 0 0 0 0 0 -0.8833 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 4.5292 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0500 1.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8167 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 13 1 0 0 0 10 4 1 0 0 0 11 5 1 0 0 0 12 5 1 0 0 0 13 12 1 0 0 0 14 11 1 0 0 0 7 4 2 0 0 0 9 14 1 0 0 0 M END > 5245803 > 0.89 > -1.86 > 1 > 42.7 > 0 > 3 > FREE > MFCD00460882 > 57785-37-2 > 4-(5-bromo-2-furoyl)morpholine $$$$ 5245842 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 7.0542 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 8.9292 -10.7667 0.0000 O 0 0 0 0 0 0 0 0 0 12.9875 -10.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.1500 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 9.9875 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 13.5167 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -2.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0.3000 -8.9000 0.0000 O 0 0 0 0 0 0 0 0 0 16.0000 -12.8792 0.0000 Br 0 0 0 0 0 0 0 0 0 5.1000 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0667 5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 6.9042 7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 5.8500 11.4417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9708 9.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 11 2 0 0 0 14 13 1 0 0 0 15 12 2 0 0 0 16 14 2 0 0 0 6 3 2 0 0 0 15 16 1 0 0 0 M END > 5245842 > 3.07 > -3.86 > 3 > 42.2 > 1 > 2 > FREE > MFCD00454467 > 117845-23-5 > N-benzyl-5-bromo-2-furamide $$$$ 5245867 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 9.3667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 6.6792 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 11.2042 -3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 13.6667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 10.7167 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 13.3542 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 -3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 1.2792 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -3.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4125 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7500 -3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4125 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7500 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4208 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 6 1 0 0 0 9 2 2 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 12 10 2 0 0 0 13 12 1 0 0 0 14 15 1 0 0 0 15 8 2 0 0 0 16 14 2 0 0 0 17 13 1 0 0 0 7 4 2 0 0 0 12 16 1 0 0 0 M END > 5245867 > 2.86 > -3.81 > 3 > 51.5 > 1 > 3 > FREE > MFCD00438946 > 75991-00-3 > 5-bromo-N-(3-methoxyphenyl)-2-furamide $$$$ 5245879 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -6.2792 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5625 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -8.8167 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -12.2042 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -8.2042 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 -2.0042 0.0000 N 0 0 0 0 0 0 0 0 0 -11.8667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 4.5292 0.0000 O 0 0 0 0 0 0 0 0 0 2.9542 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -15.6292 4.3542 0.0000 Br 0 0 0 0 0 0 0 0 0 10.4667 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8500 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 4.8792 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 8.5375 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 8.5042 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 14.1542 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 16.0000 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 6 1 0 0 0 10 4 1 0 0 0 11 14 2 0 0 0 12 9 1 0 0 0 13 9 2 0 0 0 14 13 1 0 0 0 15 12 2 0 0 0 16 11 1 0 0 0 17 16 1 0 0 0 4 7 2 0 0 0 11 15 1 0 0 0 M END > 5245879 > 2.86 > -3.81 > 3 > 51.5 > 1 > 3 > FREE > MFCD00438954 > 31136-81-9 > 5-bromo-N-(4-methoxyphenyl)-2-furamide $$$$ 5245885 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 -6.4292 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0292 4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 -12.5000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.4000 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7500 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 -12.1500 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7500 4.6500 0.0000 O 0 0 0 0 0 0 0 0 0 -16.0000 4.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0292 -2.0542 0.0000 C 0 0 3 0 0 0 0 0 0 4.9542 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 5.0000 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 8.7042 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 8.7500 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 10.7042 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 15 14 1 0 0 0 4 7 2 0 0 0 15 13 1 0 0 0 M END > 5245885 > 3.13 > -3.86 > 2 > 42.2 > 1 > 2 > FREE > MFCD00454478 > 117845-24-6 > 5-bromo-N-cyclohexyl-2-furamide $$$$ 5245899 Accelrys06182113592D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 -6.4292 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0292 4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7500 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 -12.5000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.4000 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 -12.1500 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7500 4.6500 0.0000 O 0 0 0 0 0 0 0 0 0 -16.0000 4.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 8.7500 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 5.0000 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 8.7792 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 10.7500 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 10.6417 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.8667 -12.0292 0.0000 C 0 0 0 0 0 0 0 0 0 8.7042 -12.0542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 2 2 0 0 0 11 5 1 0 0 0 12 9 1 0 0 0 13 7 1 0 0 0 14 13 2 0 0 0 15 9 1 0 0 0 16 14 1 0 0 0 17 12 1 0 0 0 18 15 2 0 0 0 19 18 1 0 0 0 5 8 2 0 0 0 16 12 2 0 0 0 17 19 2 0 0 0 M END > 5245899 > 4.07 > -4.98 > 2 > 42.2 > 1 > 2 > FREE > MFCD00430977 > 40337-11-9 > 5-bromo-N-1-naphthyl-2-furamide $$$$ 5245919 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 -3.6625 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4833 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -7.3167 -2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.6875 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7708 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6458 -7.8042 0.0000 N 0 0 0 0 0 0 0 0 0 -7.5292 3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 2.6292 -9.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -13.5167 0.2125 0.0000 Br 0 0 0 0 0 0 0 0 0 6.0792 -8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 9.3667 -10.2292 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 -13.8375 0.0000 C 0 0 0 0 0 0 0 0 0 9.2042 -14.2167 0.0000 C 0 0 0 0 0 0 0 0 0 12.8167 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 6 1 0 0 0 10 4 1 0 0 0 11 9 1 0 0 0 12 11 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 15 13 2 0 0 0 16 12 1 0 0 0 4 7 2 0 0 0 12 15 1 0 0 0 M END > 5245919 > 3.39 > -4.14 > 2 > 42.2 > 1 > 2 > FREE > MFCD00454489 > 58472-52-9 > 5-bromo-N-(3-methylphenyl)-2-furamide $$$$ 5245988 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 -2.3000 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7542 -7.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0.6667 -12.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8333 -8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 1.9625 0.0000 N 0 0 0 0 0 0 0 0 0 -3.9333 -12.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3667 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 3.6542 -15.7875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8875 6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1000 9.0042 0.0000 C 0 0 0 0 0 0 0 0 0 5.8875 9.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1000 13.6167 0.0000 C 0 0 0 0 0 0 0 0 0 5.8875 13.6167 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 10 2 0 0 0 13 11 2 0 0 0 14 12 1 0 0 0 15 14 2 0 0 0 4 7 2 0 0 0 13 15 1 0 0 0 M END > 5245988 > 2.89 > -3.61 > 2 > 42.2 > 1 > 2 > FREE > MFCD00454504 > 58217-60-0 > 5-bromo-N-phenyl-2-furamide $$$$ 5246076 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -11.0542 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0875 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -12.4167 -0.4542 0.0000 O 0 0 0 0 0 0 0 0 0 -14.2042 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0917 -3.6542 0.0000 N 0 0 3 0 0 0 0 0 0 -12.0500 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -14.0167 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0917 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 -16.0000 -0.3292 0.0000 Br 0 0 0 0 0 0 0 0 0 -6.1542 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -8.8667 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -7.3542 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7083 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 13 10 1 0 0 0 4 7 2 0 0 0 12 13 1 0 0 0 M END > 5246076 > 1.36 > -2.14 > 1 > 33.4 > 0 > 2 > FREE > MFCD00460935 > 157642-10-9 > 1-(5-bromo-2-furoyl)pyrrolidine $$$$ 5246562 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 2.4875 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 3.1875 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 1.2167 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4125 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 3.9542 0.1625 0.0000 N 0 0 0 0 0 0 0 0 0 1.6250 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1792 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 6.0500 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0.3917 0.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 4.6542 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 6.0417 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 4.6417 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 5.3417 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 12 2 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 12 11 1 0 0 0 13 15 2 0 0 0 14 11 2 0 0 0 15 14 1 0 0 0 4 7 2 0 0 0 9 13 1 0 0 0 M END > 5246562 > 2.09 > -2.93 > 2 > 55.1 > 1 > 3 > FREE > MFCD00578497 > 43151-32-2 > 5-bromo-N-3-pyridinyl-2-furamide $$$$ 5246878 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -3.8125 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.1292 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4792 6.3375 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0167 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7083 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 -9.4875 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 2.0500 6.8792 0.0000 O 0 0 0 0 0 0 0 0 0 -13.4875 6.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 6.0000 0.1000 0.0000 C 0 0 3 0 0 0 0 0 0 7.5667 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 7.3000 3.7333 0.0000 C 0 0 0 0 0 0 0 0 0 10.6042 5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 11.2167 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 14.3667 4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 14.6542 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 14 11 1 0 0 0 15 16 1 0 0 0 16 13 1 0 0 0 17 14 1 0 0 0 7 4 2 0 0 0 15 17 1 0 0 0 M END > 5246878 > 4.25 > -5.02 > 2 > 42.2 > 1 > 2 > FREE > MFCD00441287 > 310453-09-9 > 5-bromo-N-cyclooctyl-2-furamide $$$$ 5246885 Accelrys06182113592D 1 1.00000 0.00000 0 18 20 0 0 0 999 V2000 -0.5208 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2833 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 3.8542 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6833 -1.1042 0.0000 N 0 0 0 0 0 0 0 0 0 -11.6292 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -8.8667 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -13.0042 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -13.5292 3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 -7.4375 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -15.7542 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 -16.0000 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6833 -5.9042 0.0000 O 0 0 0 0 0 0 0 0 0 -11.5375 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 6.2375 -5.8542 0.0000 Br 0 0 0 0 0 0 0 0 0 -8.7792 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 9 1 0 0 0 8 5 1 0 0 0 9 12 2 0 0 0 10 16 1 0 0 0 11 7 1 0 0 0 12 6 1 0 0 0 13 10 1 0 0 0 14 11 1 0 0 0 15 2 2 0 0 0 16 18 2 0 0 0 17 4 1 0 0 0 18 12 1 0 0 0 8 4 2 0 0 0 10 7 2 0 0 0 14 13 1 0 0 0 M END > 5246885 > 2.41 > -3.52 > 2 > 60.7 > 1 > 4 > FREE > MFCD00441293 > 306766-58-5 > N-1,3-benzodioxol-5-yl-5-bromo-2-furamide $$$$ 5249942 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.5833 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5833 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3958 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3958 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5833 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0292 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0.0292 -1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1958 -1.7667 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0292 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7625 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 6 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 2 1 0 0 0 10 3 1 0 0 0 11 6 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 3 4 1 0 0 0 M END > 5249942 > 3.12 > -3.65 > 3 > 46.5 > 1 > 3 > FREE > MFCD00579044 > 20035-44-3 > 5-bromo-3-ethoxy-2-hydroxybenzaldehyde $$$$ 5250071 Accelrys06182113592D 1 1.00000 0.00000 0 17 19 0 0 0 999 V2000 -1.9208 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3833 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7833 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7833 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4833 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5833 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5833 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3833 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1833 0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 -4.3833 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.4667 -0.4375 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0625 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 2 0 0 0 9 5 1 0 0 0 10 7 2 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 13 10 1 0 0 0 14 11 1 0 0 0 15 6 1 0 0 0 16 15 2 0 0 0 17 16 1 0 0 0 3 5 1 0 0 0 13 9 2 0 0 0 11 17 2 0 0 0 M END > 5250071 > 3.84 > -4.59 > 1 > 52.0 > 1 > 2 > FREE > MFCD00445929 > 293737-81-2 > 2-(3-bromophenyl)-1,3-benzoxazol-5-amine $$$$ 5259222 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -2.3500 4.5542 0.0000 N 0 3 0 0 0 0 0 0 0 -2.3708 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3833 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3833 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0.6292 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3833 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 5.0875 0.0000 O 0 5 0 0 0 0 0 0 0 -3.3333 5.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0.6542 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0.6292 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3708 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3833 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3833 3.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.3625 -2.4042 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6167 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 2 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 1 1 0 0 0 10 1 2 0 0 0 11 3 2 0 0 0 12 7 2 0 0 0 13 14 2 0 0 0 14 8 1 0 0 0 15 8 1 0 0 0 16 12 1 0 0 0 17 7 1 0 0 0 18 12 1 0 0 0 19 17 2 0 0 0 20 19 1 0 0 0 6 13 1 0 0 0 18 20 2 0 0 0 M CHG 2 1 1 9 -1 M END > 5259222 > 3.44 > -5.12 > 2 > 72.2 > 1 > 3 > FREE > MFCD00584129 > 349619-73-4 > N-(2-bromophenyl)-4-chloro-3-nitrobenzamide $$$$ 5264381 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 10.7375 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 12.4917 -5.0750 0.0000 N 0 0 3 0 0 0 0 0 0 8.9792 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 10.7375 -2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 7.2542 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 8.9792 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 7.2542 -8.0917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5250 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 -8.1167 0.0000 Br 0 0 0 0 0 0 0 0 0 12.4792 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 14.2417 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 14.2417 -8.1000 0.0000 C 0 0 0 0 0 0 0 0 0 15.9917 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 3 2 0 0 0 7 8 2 0 0 0 8 6 1 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 2 1 0 0 0 12 2 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 15 14 1 0 0 0 7 9 1 0 0 0 15 13 1 0 0 0 M END > 5264381 > 2.74 > -3.5 > 1 > 20.3 > 0 > 1 > FREE > MFCD00447936 > 98612-93-2 > 1-(4-bromobenzoyl)piperidine $$$$ 5281112 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -2.8458 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2208 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0458 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6208 2.3833 0.0000 S 0 0 0 0 0 0 0 0 0 -3.6208 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8458 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0208 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0.4000 2.8458 0.0000 Br 0 0 0 0 0 0 0 0 0 -6.0167 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4458 3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0292 3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2208 4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 7 1 2 0 0 0 8 4 1 0 0 0 9 4 2 0 0 0 10 11 2 0 0 0 11 9 1 0 0 0 12 8 2 0 0 0 13 10 1 0 0 0 14 3 2 0 0 0 15 2 2 0 0 0 16 17 2 0 0 0 17 15 1 0 0 0 10 12 1 0 0 0 16 14 1 0 0 0 M END > 5281112 > 3.68 > -4.59 > 4 > 30.0 > 0 > 2 > FREE > MFCD00442971 > 5898-19-1 > 1-(4-bromophenyl)-2-(pyridin-2-ylthio)ethanone $$$$ 5300094 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -4.6125 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0958 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0958 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8500 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8500 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6125 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 0.9708 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8333 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3333 0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3958 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0708 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5708 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4333 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 2 0 0 0 5 1 2 0 0 0 6 1 1 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 9 2 1 0 0 0 10 1 1 0 0 0 11 8 1 0 0 0 12 9 1 0 0 0 13 10 1 0 0 0 3 2 2 0 0 0 M END > 5300094 > 3.21 > -3.73 > 5 > 18.5 > 0 > 2 > FREE > MFCD00596637 > 6267-37-4 > 1-(3-bromopropoxy)-4-methoxybenzene $$$$ 5300126 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -3.1125 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5333 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5125 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6958 -0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3125 -3.5042 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.9125 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3333 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9333 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1125 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2708 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5333 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9958 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 6 1 0 0 0 8 3 1 0 0 0 9 1 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 13 10 2 0 0 0 M END > 5300126 > 2.86 > -3.43 > 5 > 18.5 > 0 > 2 > FREE > MFCD00596668 > 67563-72-8 > 1-(3-bromopropoxy)-2-methoxybenzene $$$$ 5300128 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -3.0708 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0708 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4708 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2958 -3.6792 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.8958 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4708 -1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6708 0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8708 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2958 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8958 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4708 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8708 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2958 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 12 2 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 2 2 0 0 0 12 3 1 0 0 0 13 7 1 0 0 0 11 8 1 0 0 0 M END > 5300128 > 3.21 > -3.73 > 5 > 18.5 > 0 > 2 > FREE > MFCD00596670 > 3245-40-7 > 1-(3-bromopropoxy)-3-methoxybenzene $$$$ 5304453 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -0.8458 -1.0167 0.0000 N 0 0 3 0 0 0 0 0 0 -1.9833 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1000 -1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0.3000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4375 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4375 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 1.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8208 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 3 2 0 0 0 7 8 2 0 0 0 8 6 1 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 1 1 0 0 0 12 2 1 0 0 0 7 9 1 0 0 0 M END > 5304453 > 2.11 > -2.67 > 1 > 20.3 > 0 > 1 > FREE > MFCD00094195 > 50438-47-6 > N-(4-bromophenyl)-N-methylacetamide $$$$ 5310035 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 0.4000 -0.4042 0.0000 S 0 0 0 0 0 0 0 0 0 -0.0333 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0.4042 0.7958 0.0000 N 0 0 0 0 0 0 0 0 0 1.1167 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7833 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1500 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1500 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2833 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9125 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9083 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0333 0.1958 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 12 1 0 0 0 11 8 1 0 0 0 12 9 2 0 0 0 13 10 1 0 0 0 3 5 1 0 0 0 11 10 2 0 0 0 M END > 5310035 > 2.36 > -3.08 > 1 > 51.8 > 1 > 2 > FREE > MFCD00469706 > 13178-12-6 > 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine $$$$ 5328083 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -2.9125 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1333 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1333 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1333 2.6125 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.6958 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6958 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1500 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4708 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4708 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 11 1 0 0 0 9 3 1 0 0 0 10 5 1 0 0 0 11 15 1 0 0 0 12 8 2 0 0 0 13 8 1 0 0 0 14 10 1 0 0 0 15 14 1 0 0 0 16 7 2 0 0 0 17 16 1 0 0 0 18 13 2 0 0 0 19 12 1 0 0 0 20 18 1 0 0 0 9 17 2 0 0 0 20 19 2 0 0 0 M END > 5328083 > 4.01 > -5.05 > 6 > 29.1 > 1 > 1 > FREE > MFCD00779778 > 332408-69-2 > 2-bromo-N-(4-phenylbutyl)benzamide $$$$ 5328241 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -2.1333 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6958 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1333 -0.1167 0.0000 N 0 0 0 0 0 0 0 0 0 -4.4708 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2500 0.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1542 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9125 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6958 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4708 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0.1500 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 13 1 0 0 0 9 2 2 0 0 0 10 9 1 0 0 0 11 5 1 0 0 0 12 10 2 0 0 0 13 17 1 0 0 0 14 8 2 0 0 0 15 8 1 0 0 0 16 11 1 0 0 0 17 16 1 0 0 0 18 15 2 0 0 0 19 14 1 0 0 0 20 18 1 0 0 0 6 12 1 0 0 0 20 19 2 0 0 0 M END > 5328241 > 4.93 > -5.83 > 6 > 29.1 > 1 > 1 > FREE > MFCD00810017 > 333396-16-0 > 3-bromo-N-(4-phenylbutyl)benzamide $$$$ 5328478 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.6792 3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 5.4500 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3833 3.1250 0.0000 N 0 0 0 0 0 0 0 0 0 12.4167 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.2625 9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 15.8125 2.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8667 -9.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -8.9375 9.2542 0.0000 C 0 0 3 0 0 0 0 0 0 16.0000 -9.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5083 15.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.4500 -15.3375 0.0000 C 0 0 0 0 0 0 0 0 0 12.4167 -15.3375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 4 2 0 0 0 10 8 1 0 0 0 11 8 1 0 0 0 12 7 1 0 0 0 13 12 2 0 0 0 13 9 1 0 0 0 M END > 5328478 > 1.84 > -2.54 > 2 > 29.1 > 1 > 1 > FREE > MFCD00779656 > 64141-90-8 > 2-bromo-N-isopropylbenzamide $$$$ 5329413 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.4750 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -7.2750 2.5625 0.0000 N 0 0 0 0 0 0 0 0 0 1.6167 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 1.4625 7.6542 0.0000 O 0 0 0 0 0 0 0 0 0 7.3375 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 10.2667 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -7.6417 0.0000 Br 0 0 0 0 0 0 0 0 0 -10.1917 7.5917 0.0000 C 0 0 3 0 0 0 0 0 0 -1.3208 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 -12.5917 0.0000 C 0 0 0 0 0 0 0 0 0 7.3375 -12.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -7.3750 12.5917 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 12 8 1 0 0 0 13 8 1 0 0 0 6 11 1 0 0 0 M END > 5329413 > 2.76 > -3.33 > 2 > 29.1 > 1 > 1 > FREE > MFCD00779673 > 35306-75-3 > 3-bromo-N-isopropylbenzamide $$$$ 5334050 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -2.1208 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3458 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1208 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9000 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6833 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4708 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4708 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6833 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2458 2.6125 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1667 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5958 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5958 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0.9292 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 8 1 0 0 0 8 6 2 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 13 1 0 0 0 12 4 1 0 0 0 13 17 1 0 0 0 14 11 2 0 0 0 15 11 1 0 0 0 16 12 1 0 0 0 17 16 1 0 0 0 18 15 2 0 0 0 19 14 1 0 0 0 20 18 1 0 0 0 9 7 2 0 0 0 20 19 2 0 0 0 M END > 5334050 > 4.93 > -5.83 > 6 > 29.1 > 1 > 1 > FREE > MFCD00813650 > 415694-66-5 > 4-bromo-N-(4-phenylbutyl)benzamide $$$$ 5339492 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 -0.7708 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1625 0.5458 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1625 -0.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9208 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3208 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9208 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3458 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 1.5375 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 -0.1292 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.3458 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 7 1 0 0 0 6 1 1 0 0 0 7 3 2 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 4 1 0 0 0 11 13 1 0 0 0 12 8 1 0 0 0 13 9 2 0 0 0 14 11 1 0 0 0 15 7 1 0 0 0 12 11 2 0 0 0 4 5 2 0 0 0 M END > 5339492 > 3.78 > -4.36 > 1 > 46.0 > 1 > 3 > FREE > MFCD00697484 > 180606-52-4 > 2-(4-bromophenyl)-6-methyl-4-pyrimidinol $$$$ 5340354 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -3.1333 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1333 -0.0042 0.0000 N 0 0 3 0 0 0 0 0 0 -4.1583 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7708 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7708 0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5500 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5500 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8333 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 -1.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 -5.1708 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3500 0.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 -5.1708 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 10 1 0 0 0 10 6 2 0 0 0 11 4 1 0 0 0 12 8 2 0 0 0 13 9 1 0 0 0 14 8 1 0 0 0 3 5 2 0 0 0 9 7 2 0 0 0 M END > 5340354 > 1.87 > -2.82 > 1 > 67.5 > 1 > 4 > FREE > MFCD00297265 > 499190-16-8 > 6-bromo-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxylic acid $$$$ 5340843 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 0.8375 0.1708 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6833 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.8375 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1000 0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1000 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 -1.3042 0.0000 N 0 0 0 0 0 0 0 0 0 1.7000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1625 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 3.4042 0.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.1625 0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 7 2 0 0 0 10 9 1 0 0 0 11 8 2 0 0 0 12 9 1 0 0 0 13 8 1 0 0 0 2 5 1 0 0 0 10 6 2 0 0 0 M END > 5340843 > 1.76 > -2.47 > 1 > 67.5 > 1 > 4 > FREE > MFCD00297254 > 300717-72-0 > 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylic acid $$$$ 5343907 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -0.6208 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 -7.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9500 -7.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 -7.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0.3667 -8.3042 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6208 -6.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.9500 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 -7.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 -8.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0500 -8.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 -7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 7 2 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 8 13 2 0 0 0 M END > 5343907 > 2.06 > -2.73 > 3 > 29.1 > 1 > 1 > FREE > MFCD01212206 > 346695-08-7 > 2-bromo-N-propylbenzamide $$$$ 5345790 Accelrys06182113592D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 -1.1333 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -1.6292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6333 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6333 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0.2000 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4625 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1458 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6458 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7833 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 1.3375 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6458 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2958 -0.3667 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 2 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 9 3 1 0 0 0 10 7 2 0 0 0 11 6 1 0 0 0 12 8 1 0 0 0 13 8 2 0 0 0 14 9 2 0 0 0 15 7 1 0 0 0 16 18 2 0 0 0 17 14 1 0 0 0 18 13 1 0 0 0 19 12 2 0 0 0 20 14 1 0 0 0 21 16 1 0 0 0 22 15 1 0 0 0 23 21 1 0 0 0 6 2 2 0 0 0 11 17 2 0 0 0 16 19 1 0 0 0 M END > 5345790 > 5.15 > -6.31 > 4 > 48.4 > 0 > 4 > FREE > MFCD01549129 > 355432-91-6 > methyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate $$$$ 5346231 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.6792 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 6.3917 -1.8417 0.0000 N 0 0 3 0 0 0 0 0 0 4.3792 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 4.3750 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0292 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 7.0417 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.4000 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 4 2 0 0 0 11 7 1 0 0 0 12 11 2 0 0 0 10 12 1 0 0 0 M END > 5346231 > 1.55 > -2.18 > 1 > 20.3 > 0 > 1 > FREE > MFCD00463635 > 54616-47-6 > 2-bromo-N,N-dimethylbenzamide $$$$ 5346330 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 -0.7000 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2000 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 -1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7125 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0500 0.9208 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7125 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0.7167 0.9208 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2125 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8625 0.1333 0.0000 Br 0 0 0 0 0 0 0 0 0 0.2542 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 7 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 2 1 0 0 0 9 5 2 0 0 0 10 5 1 0 0 0 11 4 1 0 0 0 12 8 2 0 0 0 13 10 1 0 0 0 14 12 1 0 0 0 15 12 1 0 0 0 16 7 1 0 0 0 3 4 2 0 0 0 14 11 2 0 0 0 M END > 5346330 > 2.12 > -3.06 > 1 > 68.0 > 2 > 2 > FREE > MFCD00115250 > 215778-63-5 > 6-bromo-2-methylquinoline-4-carbohydrazide $$$$ 5346660 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.6792 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 6.3917 -1.8417 0.0000 N 0 0 0 0 0 0 0 0 0 5.0292 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 -0.7375 0.0000 Br 0 0 0 0 0 0 0 0 0 7.0375 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 7.6917 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 8.3417 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 9 1 0 0 0 8 5 1 0 0 0 9 6 2 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 8 7 2 0 0 0 M END > 5346660 > 2.98 > -3.52 > 3 > 29.1 > 1 > 1 > FREE > MFCD01212029 > 223557-19-5 > 4-bromo-N-propylbenzamide $$$$ 5348174 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 -1.9375 9.5167 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7917 16.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.3000 9.5167 0.0000 N 0 0 0 0 0 0 0 0 0 9.2500 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7458 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 9.2500 -9.7167 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 -9.7167 0.0000 C 0 0 0 0 0 0 0 0 0 12.9792 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 12.7875 -16.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -12.9792 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 8 2 0 0 0 8 6 1 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 7 9 1 0 0 0 M END > 5348174 > 1.93 > -2.41 > 1 > 29.1 > 1 > 1 > FREE > MFCD00462943 > 27466-83-7 > 4-bromo-N-methylbenzamide $$$$ 5348641 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 8.0667 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 8.8167 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 7.7000 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 9.1875 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 9.1875 -0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 8.0667 0.9833 0.0000 Br 0 0 0 0 0 0 0 0 0 7.7000 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 6.9500 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 9.9375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.9500 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 10.3167 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 6.5667 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 1 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 10 7 2 0 0 0 11 9 1 0 0 0 12 10 1 0 0 0 8 12 2 0 0 0 M END > 5348641 > 1.54 > -2.17 > 2 > 29.1 > 1 > 1 > FREE > MFCD01211894 > 80031-02-3 > 2-bromo-N-ethylbenzamide $$$$ 5353450 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -3.8625 8.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5833 4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7000 12.3042 0.0000 O 0 0 0 0 0 0 0 0 0 -8.3417 8.3792 0.0000 N 0 0 0 0 0 0 0 0 0 -3.7500 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5208 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0375 -6.8500 0.0000 Br 0 0 0 0 0 0 0 0 0 -10.7167 12.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -8.5667 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 8 1 0 0 0 8 6 2 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 12 11 1 0 0 0 7 9 2 0 0 0 M END > 5353450 > 2.46 > -2.96 > 2 > 29.1 > 1 > 1 > FREE > MFCD01211865 > 41882-25-1 > 4-bromo-N-ethylbenzamide $$$$ 5357048 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 5.0292 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 5.6792 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 6.3917 -1.8417 0.0000 N 0 0 0 0 0 0 0 0 0 4.3750 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0292 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 7.0375 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 1 2 0 0 0 8 3 2 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 10 2 0 0 0 8 11 1 0 0 0 M END > 5357048 > 1.01 > -1.62 > 1 > 29.1 > 1 > 1 > FREE > MFCD00099250 > 61436-88-2 > 2-bromo-N-methylbenzamide $$$$ 5359906 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -2.9625 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4708 2.1125 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4333 0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1625 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8625 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3958 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7000 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3458 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8000 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.3875 1.3958 0.0000 Br 0 0 0 0 0 0 0 0 0 -5.5208 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 7 1 0 0 0 6 2 1 0 0 0 7 3 2 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 11 1 0 0 0 11 9 2 0 0 0 12 8 1 0 0 0 13 10 1 0 0 0 14 5 1 0 0 0 6 5 2 0 0 0 12 10 2 0 0 0 M END > 5359906 > 3.16 > -3.71 > 1 > 25.8 > 0 > 2 > FREE > MFCD01825850 > 174720-38-8 > 2-(4-bromophenyl)-5-methylpyrimidine $$$$ 5361438 Accelrys06182113592D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 -0.4958 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4958 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1125 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 1.1375 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0.3042 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0.3167 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9208 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9208 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7333 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7333 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 1.1333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7667 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5500 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3625 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 2 2 0 0 0 10 4 2 0 0 0 11 6 1 0 0 0 12 7 1 0 0 0 13 8 1 0 0 0 14 11 2 0 0 0 15 21 2 0 0 0 16 14 1 0 0 0 17 15 1 0 0 0 18 13 1 0 0 0 19 13 2 0 0 0 20 18 2 0 0 0 21 19 1 0 0 0 22 14 1 0 0 0 23 22 1 0 0 0 7 5 1 0 0 0 20 15 1 0 0 0 12 16 2 0 0 0 M END > 5361438 > 3.58 > -4.99 > 3 > 68.5 > 1 > 4 > FREE > MFCD00966761 > 314272-99-6 > N-(4-bromophenyl)-6-methoxy-2-oxo-2H-chromene-3-carboxamide $$$$ 5376260 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -1.1125 -1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2625 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2458 -0.5667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7208 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1708 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0.4542 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 -1.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0.3375 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.9375 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0542 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 -3.8042 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 6 2 0 0 0 9 6 1 0 0 0 10 12 1 0 0 0 11 8 1 0 0 0 12 9 2 0 0 0 13 10 1 0 0 0 5 3 1 0 0 0 10 11 2 0 0 0 M END > 5376260 > 2.05 > -2.69 > 1 > 67.6 > 2 > 2 > FREE > MFCD00846705 > 54464-13-0 > 5-(4-bromophenyl)-4H-1,2,4-triazol-3-amine $$$$ 5402316 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 -3.5333 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7500 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3208 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3208 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7500 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3708 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0.4167 0.1708 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1500 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 -1.1875 0.0000 C 0 0 3 0 0 0 0 0 0 -5.1458 1.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2000 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5333 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7333 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 11 1 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 4 2 0 0 0 10 4 1 0 0 0 11 8 1 0 0 0 12 1 1 0 0 0 13 5 1 0 0 0 14 10 1 0 0 0 15 7 1 0 0 0 16 12 1 0 0 0 17 12 1 0 0 0 7 6 2 0 0 0 M END > 5402316 > 2.74 > -3.74 > 4 > 64.4 > 2 > 2 > FREE > MFCD00815925 > 415943-40-7 > 2-(4-bromo-2-isopropyl-5-methylphenoxy)acetohydrazide $$$$ 5402490 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 -3.6333 0.5333 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1500 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4000 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1500 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4000 1.2708 0.0000 S 0 0 0 0 0 0 0 0 0 -1.6958 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0.7500 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4708 2.1625 0.0000 S 0 0 0 0 0 0 0 0 0 -0.2125 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4708 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0.7500 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 -2.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6458 -2.1042 0.0000 O 0 0 0 0 0 0 0 0 0 1.2375 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 2.1667 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 14 1 0 0 0 11 2 2 0 0 0 12 7 1 0 0 0 13 4 2 0 0 0 14 12 2 0 0 0 15 9 1 0 0 0 16 8 1 0 0 0 17 14 1 0 0 0 18 17 1 0 0 0 3 5 1 0 0 0 10 9 2 0 0 0 M END > 5402490 > 2.04 > -2.89 > 2 > 58.6 > 2 > 3 > FREE > MFCD00815940 > 331711-38-7 > (5Z)-5-(3-bromo-2-hydroxy-5-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one $$$$ 5469887 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 -1.3833 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 -1.2000 0.0000 C 0 0 3 0 0 0 0 0 0 -1.3833 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2458 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 -3.3542 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2458 -1.7375 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4208 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2083 -3.3542 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2458 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4208 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2458 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4208 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1833 2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.3625 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 5 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 4 2 0 0 0 10 8 1 0 0 0 11 7 2 0 0 0 12 10 2 0 0 0 13 7 1 0 0 0 14 3 1 0 0 0 15 12 1 0 0 0 16 8 2 0 0 0 17 16 1 0 0 0 18 17 2 0 0 0 19 13 1 0 0 0 6 4 1 0 0 0 12 18 1 0 0 0 M END > 5469887 > 2.96 > -4.1 > 3 > 67.4 > 2 > 3 > FREE > MFCD00426369 > 299404-81-2 > methyl 4-(3-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate $$$$ 5470148 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 1.7542 2.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0.1875 2.2833 0.0000 N 0 0 3 0 0 0 0 0 0 1.0542 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4542 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9208 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5208 1.1333 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.9208 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1125 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1125 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6458 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4708 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6625 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 0.9958 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 10 2 0 0 0 7 14 1 0 0 0 8 6 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 11 7 2 0 0 0 12 7 1 0 0 0 13 2 1 0 0 0 14 15 1 0 0 0 15 13 1 0 0 0 2 5 1 0 0 0 9 6 1 0 0 0 M END > 5470148 > 2.76 > -3.5 > 4 > 27.0 > 0 > 2 > HCl > MFCD13186357 > 1609407-08-0 > 1-[2-(4-bromophenoxy)ethyl]-1H-imidazole hydrochloride $$$$ 5471033 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.6000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 2.1958 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.1833 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0125 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7625 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7625 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4333 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7000 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 10 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 9 2 0 0 0 8 2 2 0 0 0 9 3 1 0 0 0 10 11 1 0 0 0 11 6 1 0 0 0 12 5 1 0 0 0 7 8 1 0 0 0 M END > 5471033 > 2.88 > -3.35 > 4 > 18.5 > 0 > 2 > FREE > MFCD00980056 > 3245-45-2 > 1-(2-bromoethoxy)-3-methoxybenzene $$$$ 5472112 Accelrys06182113592D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 -1.7208 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7208 2.4333 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1000 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1000 2.4333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5333 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3500 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 1.5292 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 2.3500 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3500 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 -0.4042 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.3458 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5333 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1708 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3500 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1708 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 7 1 0 0 0 11 12 1 0 0 0 12 10 2 0 0 0 13 9 1 0 0 0 14 11 1 0 0 0 15 8 1 0 0 0 16 6 2 0 0 0 17 8 2 0 0 0 18 16 1 0 0 0 19 18 2 0 0 0 4 5 1 0 0 0 19 17 1 0 0 0 11 13 2 0 0 0 M END > 5472112 > 4.36 > -4.64 > 2 > 48.9 > 2 > 2 > FREE > MFCD20502978 > 416877-45-7 > 2-[5-(4-bromophenyl)-1H-pyrazol-3-yl]phenol $$$$ 5475603 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 5.1667 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 -2.9292 0.0000 N 0 0 0 0 0 0 0 0 0 3.9500 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 2.8292 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 -1.6292 0.0000 Br 0 0 0 0 0 0 0 0 0 3.9500 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 5.7000 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 10 2 0 0 0 9 1 1 0 0 0 10 3 1 0 0 0 11 8 1 0 0 0 11 6 2 0 0 0 M END > 5475603 > 2.28 > -2.71 > 1 > 29.1 > 1 > 1 > FREE > MFCD00461391 > 621-38-5 > N-(3-bromophenyl)acetamide $$$$ 5478979 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 1.7542 2.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0.1875 2.2833 0.0000 N 0 0 3 0 0 0 0 0 0 1.0542 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4542 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.1708 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.4708 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6458 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6625 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1125 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1125 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9208 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9208 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.6750 0.9958 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 6 1 0 0 0 9 11 1 0 0 0 10 2 1 0 0 0 11 10 1 0 0 0 12 6 1 0 0 0 13 7 1 0 0 0 14 15 1 0 0 0 15 13 2 0 0 0 5 2 1 0 0 0 12 14 2 0 0 0 M END > 5478979 > 2.53 > -3.31 > 4 > 27.0 > 0 > 2 > HCl > MFCD13186277 > 1609407-95-5 > 1-[2-(2-bromophenoxy)ethyl]-1H-imidazole hydrochloride $$$$ 5511892 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -2.1000 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8625 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0833 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8833 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 -3.2042 0.0000 Br 0 0 0 0 0 0 0 0 0 0.2375 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5208 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2833 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6625 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1625 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0.2375 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5208 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 14 1 0 0 0 7 6 1 0 0 0 8 16 1 0 0 0 9 4 2 0 0 0 10 4 1 0 0 0 11 5 2 0 0 0 12 5 1 0 0 0 13 9 1 0 0 0 14 10 2 0 0 0 15 11 1 0 0 0 16 12 2 0 0 0 17 8 1 0 0 0 15 8 2 0 0 0 6 13 2 0 0 0 M END > 5511892 > 5.3 > -5.84 > 3 > 36.8 > 1 > 2 > FREE > MFCD00638810 > 22715-74-8 > (1E)-1-(4-bromophenyl)-3-(4-methylphenyl)triaz-1-ene $$$$ 5522659 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 4.9875 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 5.3667 -1.8667 0.0000 N 0 0 0 0 0 0 0 0 0 5.3667 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 6.1167 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -1.2167 0.0000 C 0 0 3 0 0 0 0 0 0 7.6167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 8.3667 -1.8542 0.0000 Br 0 0 0 0 0 0 0 0 0 6.4875 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 6.4875 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 7.2375 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 7.2375 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 11 2 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 4 2 0 0 0 10 8 2 0 0 0 11 9 1 0 0 0 12 5 1 0 0 0 13 5 1 0 0 0 6 10 1 0 0 0 M END > 5522659 > 3.12 > -3.63 > 2 > 29.1 > 1 > 1 > FREE > MFCD00774531 > 7160-08-9 > N-(4-bromophenyl)-2-methylpropanamide $$$$ 5524390 Accelrys06182113592D 1 1.00000 0.00000 0 21 22 0 0 0 999 V2000 1.1000 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 -1.2000 0.0000 S 0 0 0 0 0 0 0 0 0 2.0375 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2375 -1.3792 0.0000 N 0 0 0 0 0 0 0 0 0 2.5792 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5958 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6208 0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3208 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1625 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 2.3542 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0208 -0.8542 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5542 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4833 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3208 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1625 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 7 1 0 0 0 10 7 2 0 0 0 11 8 2 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 14 8 1 0 0 0 15 4 1 0 0 0 16 13 1 0 0 0 17 6 1 0 0 0 18 9 1 0 0 0 19 18 2 0 0 0 20 19 1 0 0 0 21 14 1 0 0 0 6 4 2 0 0 0 20 13 2 0 0 0 M END > 5524390 > 4.66 > -5.86 > 4 > 55.4 > 1 > 3 > FREE > MFCD01243541 > 353781-69-8 > methyl 2-[(3-bromobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate $$$$ 5526078 Accelrys06182113592D 1 1.00000 0.00000 0 21 21 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.0333 0.0000 F 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 6 1 0 0 0 5 2 2 0 0 0 6 14 1 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 7 2 0 0 0 10 12 1 0 0 0 11 7 1 0 0 0 12 1 1 0 0 0 13 2 1 0 0 0 14 17 1 0 0 0 15 4 2 0 0 0 16 6 2 0 0 0 17 10 1 0 0 0 18 13 1 0 0 0 19 16 1 0 0 0 20 19 2 0 0 0 5 9 1 0 0 0 20 15 1 0 0 0 M END > 5526078 > 4.67 > -4.65 > 6 > 21.3 > 1 > 2 > HBr > MFCD13186382 > 1609407-23-9 > N-(5-bromo-2-methoxybenzyl)-2-(2-fluorophenyl)ethanamine hydrobromide $$$$ 5526905 Accelrys06182113592D 1 1.00000 0.00000 0 21 21 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 -5.3500 3.3833 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6708 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 15 2 0 0 0 7 5 2 0 0 0 8 12 1 0 0 0 9 5 1 0 0 0 10 6 1 0 0 0 11 19 1 0 0 0 12 1 1 0 0 0 13 2 1 0 0 0 14 17 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 17 11 1 0 0 0 18 8 1 0 0 0 19 18 1 0 0 0 20 13 1 0 0 0 4 7 1 0 0 0 14 6 1 0 0 0 M END > 5526905 > 5.24 > -5.26 > 6 > 21.3 > 1 > 2 > HBr > MFCD13186383 > 1609407-09-1 > N-(5-bromo-2-methoxybenzyl)-2-(4-chlorophenyl)ethanamine hydrobromide $$$$ 5528589 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 0.1875 -0.0917 0.0000 N 0 0 3 0 0 0 0 0 0 0.1875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7208 1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 1.8042 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7208 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2458 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 1.8042 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1708 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 2.6167 -0.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.5625 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1708 -1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 2.6167 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 5 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 3 1 0 0 0 13 5 1 0 0 0 14 11 2 0 0 0 15 11 1 0 0 0 16 9 1 0 0 0 8 4 1 0 0 0 9 6 2 0 0 0 M END > 5528589 > 0.8 > -1.58 > 2 > 100.6 > 2 > 6 > FREE > MFCD01103634 > 709635-25-6 > (6-bromo-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid $$$$ 5531840 Accelrys06182113592D 1 1.00000 0.00000 0 21 21 0 0 0 999 V2000 1.0292 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 4.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3542 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 -5.3500 3.3833 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9958 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 1.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 13 2 0 0 0 8 6 1 0 0 0 9 17 1 0 0 0 10 7 1 0 0 0 11 19 1 0 0 0 12 2 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 15 11 2 0 0 0 16 11 1 0 0 0 17 6 1 0 0 0 18 9 1 0 0 0 19 18 1 0 0 0 20 12 1 0 0 0 4 8 2 0 0 0 14 7 1 0 0 0 M END > 5531840 > 5.01 > -5.06 > 6 > 21.3 > 1 > 2 > HBr > MFCD13186397 > 1609403-93-1 > N-(3-bromo-4-methoxybenzyl)-2-(4-chlorophenyl)ethanamine hydrobromide $$$$ 5531989 Accelrys06182113592D 1 1.00000 0.00000 0 15 14 0 0 0 999 V2000 -0.8500 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8500 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1500 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 2.7708 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.5125 1.5625 0.0000 C 0 0 3 0 0 0 0 0 0 -2.1958 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0.5292 4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1958 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8500 3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5125 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6875 0.7625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 12 1 0 0 0 9 11 1 0 0 0 10 9 2 0 0 0 11 5 2 0 0 0 12 7 1 0 0 0 13 8 1 0 0 0 14 7 1 0 0 0 4 10 1 0 0 0 M END > 5531989 > 2.71 > -2.39 > 5 > 21.3 > 1 > 2 > HBr > MFCD13186398 > 1609403-39-5 > N-(3-bromobenzyl)-1-methoxy-2-propanamine hydrobromide $$$$ 5534113 Accelrys06182113592D 1 1.00000 0.00000 0 15 14 0 0 0 999 V2000 0.5500 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1500 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 1.2042 1.0708 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.5125 1.8333 0.0000 C 0 0 3 0 0 0 0 0 0 -2.8500 1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0.5500 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1708 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5125 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5125 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.7042 1.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 10 1 0 0 0 8 1 2 0 0 0 9 3 2 0 0 0 10 6 1 0 0 0 11 7 1 0 0 0 12 6 1 0 0 0 13 8 1 0 0 0 14 13 2 0 0 0 14 9 1 0 0 0 M END > 5534113 > 2.71 > -2.39 > 5 > 21.3 > 1 > 2 > HBr > MFCD13186305 > 1609401-34-4 > N-(2-bromobenzyl)-1-methoxy-2-propanamine hydrobromide $$$$ 5534745 Accelrys06182113592D 1 1.00000 0.00000 0 15 14 0 0 0 999 V2000 -0.8000 1.9125 0.0000 N 0 0 0 0 0 0 0 0 0 1.2167 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8208 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 4.3042 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2167 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.5375 4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0.5375 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4625 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 -2.1625 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1458 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8458 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4458 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 0.7333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 9 2 0 0 0 7 8 1 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 1 1 0 0 0 11 12 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 10 1 0 0 0 6 2 1 0 0 0 M END > 5534745 > 2.71 > -2.39 > 5 > 21.3 > 1 > 2 > HBr > MFCD13186309 > 1609404-12-7 > N-(4-bromobenzyl)-1-methoxy-2-propanamine hydrobromide $$$$ 5534877 Accelrys06182113592D 1 1.00000 0.00000 0 17 16 0 0 0 999 V2000 1.0292 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7000 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 4.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 2.3667 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 3.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 1.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 5 9 2 0 0 0 M END > 5534877 > 4.1 > -3.78 > 6 > 21.3 > 1 > 2 > HBr > MFCD13186401 > 1609407-30-8 > N-(3-bromo-4-methoxybenzyl)-3-pentanamine hydrobromide $$$$ 5536068 Accelrys06182113592D 1 1.00000 0.00000 0 17 16 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 3.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 5 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 6 8 1 0 0 0 M END > 5536068 > 4.33 > -3.98 > 6 > 21.3 > 1 > 2 > HBr > MFCD13186280 > 1609404-11-6 > N-(5-bromo-2-methoxybenzyl)-3-pentanamine hydrobromide $$$$ 5537834 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 2.2542 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0167 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 -1.5500 0.0000 N 0 0 3 0 0 0 0 0 0 1.7542 -0.3500 0.0000 N 0 0 0 0 0 0 0 0 0 3.4000 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0792 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 -0.2375 0.0000 O 0 0 0 0 0 0 0 0 0 3.0292 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.4000 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 3.0167 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1917 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.1500 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 2 2 0 0 0 9 5 1 0 0 0 10 9 2 0 0 0 11 10 1 0 0 0 12 3 1 0 0 0 13 5 2 0 0 0 14 13 1 0 0 0 15 14 2 0 0 0 7 6 2 0 0 0 15 10 1 0 0 0 M END > 5537834 > 2.65 > -3.4 > 2 > 34.9 > 0 > 2 > FREE > MFCD00792019 > 300849-76-7 > (3-bromophenyl)(1-methyl-1H-imidazol-2-yl)methanone $$$$ 5538912 Accelrys06182113592D 1 1.00000 0.00000 0 21 21 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 -5.3500 1.8000 0.0000 F 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 14 1 0 0 0 7 6 2 0 0 0 8 5 2 0 0 0 9 12 1 0 0 0 10 5 1 0 0 0 11 7 1 0 0 0 12 1 1 0 0 0 13 2 1 0 0 0 14 19 1 0 0 0 15 18 1 0 0 0 16 15 2 0 0 0 17 9 1 0 0 0 18 14 2 0 0 0 19 17 1 0 0 0 20 13 1 0 0 0 4 8 1 0 0 0 16 7 1 0 0 0 M END > 5538912 > 4.67 > -4.65 > 6 > 21.3 > 1 > 2 > HBr > MFCD13186402 > 1609409-20-2 > N-(5-bromo-2-methoxybenzyl)-2-(3-fluorophenyl)ethanamine hydrobromide $$$$ 5539963 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 9 1 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 10 2 1 0 0 0 11 7 1 0 0 0 12 10 1 0 0 0 6 4 1 0 0 0 M END > 5539963 > 2.43 > -1.95 > 3 > 21.3 > 1 > 2 > FREE > MFCD02040868 > 137469-70-6 > (5-bromo-2-methoxybenzyl)methylamine $$$$ 5542521 Accelrys06182113592D 1 1.00000 0.00000 0 19 19 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5333 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2958 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6708 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3458 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 5 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 14 1 0 0 0 16 13 1 0 0 0 17 16 1 0 0 0 18 15 1 0 0 0 6 8 1 0 0 0 18 17 1 0 0 0 M END > 5542521 > 5.02 > -4.76 > 4 > 21.3 > 1 > 2 > HBr > MFCD13186410 > 1609395-64-3 > N-(5-bromo-2-methoxybenzyl)cycloheptanamine hydrobromide $$$$ 5544480 Accelrys06182113592D 1 1.00000 0.00000 0 23 24 0 0 0 999 V2000 -4.0625 3.2333 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0500 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5333 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3625 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3000 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1333 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4375 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 11 10 2 0 0 0 12 19 1 0 0 0 13 10 1 0 0 0 14 12 1 0 0 0 15 7 1 0 0 0 16 3 1 0 0 0 17 5 1 0 0 0 18 6 1 0 0 0 19 16 1 0 0 0 20 15 1 0 0 0 21 22 1 0 0 0 22 18 2 0 0 0 3 5 1 0 0 0 17 21 2 0 0 0 11 9 1 0 0 0 M END > 5544480 > 4.52 > -4.67 > 6 > 37.0 > 2 > 2 > HBr > MFCD13186415 > 1609407-64-8 > N-(5-bromo-2-methoxybenzyl)-2-(1H-indol-3-yl)ethanamine hydrobromide $$$$ 5544706 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 5.8000 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9792 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 6.0542 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 5.4000 -1.9292 0.0000 S 0 0 0 0 0 0 0 0 0 4.7292 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 6.2792 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 5.9375 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 7.0917 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 7.2375 -5.2125 0.0000 C 0 0 0 0 0 0 0 0 0 6.4167 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 7.5792 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7167 -5.8875 0.0000 Br 0 0 0 0 0 0 0 0 0 6.8417 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 3.9417 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 6 1 0 0 0 9 11 1 0 0 0 10 7 1 0 0 0 11 8 2 0 0 0 12 9 1 0 0 0 13 3 1 0 0 0 14 5 1 0 0 0 4 5 1 0 0 0 10 9 2 0 0 0 M END > 5544706 > 4.15 > -4.7 > 1 > 12.9 > 0 > 1 > FREE > MFCD01021041 > 397283-49-7 > 4-(4-bromophenyl)-2,5-dimethyl-1,3-thiazole $$$$ 5547271 Accelrys06182113592D 1 1.00000 0.00000 0 21 21 0 0 0 999 V2000 -3.3125 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7042 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.3542 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 3.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6333 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 0.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 1 0 0 0 5 11 1 0 0 0 6 1 1 0 0 0 7 16 1 0 0 0 8 5 1 0 0 0 9 2 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 13 7 2 0 0 0 14 3 1 0 0 0 15 2 2 0 0 0 16 4 1 0 0 0 17 18 2 0 0 0 18 3 1 0 0 0 19 6 1 0 0 0 20 14 1 0 0 0 17 15 1 0 0 0 10 5 2 0 0 0 M END > 5547271 > 3.19 > -3.37 > 6 > 30.5 > 1 > 3 > HBr > MFCD13186427 > 1609407-67-1 > (4-bromobenzyl)(2,3-dimethoxybenzyl)amine hydrobromide $$$$ 5548045 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6958 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7000 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1708 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 5 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 14 1 0 0 0 16 13 1 0 0 0 6 8 1 0 0 0 16 15 1 0 0 0 M END > 5548045 > 3.9 > -3.6 > 4 > 21.3 > 1 > 2 > HBr > MFCD13186432 > 1609404-13-8 > N-(5-bromo-2-methoxybenzyl)cyclopentanamine hydrobromide $$$$ 5549545 Accelrys06182113592D 1 1.00000 0.00000 0 22 22 0 0 0 999 V2000 -4.6708 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3500 1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0.3542 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 3.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7042 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3500 3.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0.3542 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0042 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3500 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 1.7458 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 13 2 0 0 0 7 5 2 0 0 0 8 1 1 0 0 0 9 18 1 0 0 0 10 17 1 0 0 0 11 6 1 0 0 0 12 16 2 0 0 0 13 15 1 0 0 0 14 2 1 0 0 0 15 10 2 0 0 0 16 10 1 0 0 0 17 9 1 0 0 0 18 19 1 0 0 0 19 5 1 0 0 0 20 8 1 0 0 0 21 14 1 0 0 0 7 4 1 0 0 0 12 6 1 0 0 0 M END > 5549545 > 4.13 > -4.27 > 7 > 30.5 > 1 > 3 > HCl > MFCD13186435 > 133344-82-8 > N-(4-bromobenzyl)-2-(3,4-dimethoxyphenyl)ethanamine hydrochloride $$$$ 5550047 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 -2.7208 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8833 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5208 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1625 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7833 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5833 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 -3.7625 -2.8292 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0208 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 4 2 0 0 0 8 4 1 0 0 0 9 3 1 0 0 0 10 12 1 0 0 0 11 8 1 0 0 0 12 16 1 0 0 0 13 10 1 0 0 0 14 10 2 0 0 0 15 11 1 0 0 0 16 15 1 0 0 0 17 13 2 0 0 0 18 14 1 0 0 0 19 18 2 0 0 0 3 6 2 0 0 0 19 17 1 0 0 0 M END > 5550047 > 4.11 > -5.06 > 6 > 42.2 > 1 > 2 > FREE > MFCD00816448 > 353466-89-4 > 5-bromo-N-(4-phenylbutyl)-2-furamide $$$$ 5553133 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 -0.3958 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5125 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.2875 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6333 0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0.7667 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6125 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7333 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7125 2.4625 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.8500 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4500 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9292 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0.5042 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6292 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5500 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 5 2 0 0 0 9 3 2 0 0 0 10 5 1 0 0 0 11 13 2 0 0 0 12 7 2 0 0 0 13 9 1 0 0 0 14 12 1 0 0 0 15 4 2 0 0 0 16 15 1 0 0 0 17 16 2 0 0 0 18 11 1 0 0 0 19 14 1 0 0 0 17 12 1 0 0 0 11 8 1 0 0 0 M END > 5553133 > 3.51 > -4.53 > 3 > 38.3 > 1 > 2 > FREE > MFCD00981203 > 353782-91-9 > N-(2-bromo-4-methylphenyl)-3-methoxybenzamide $$$$ 5553212 Accelrys06182113592D 1 1.00000 0.00000 0 17 16 0 0 0 999 V2000 0.5292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 1.8667 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 4.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1875 0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5333 1.7708 0.0000 C 0 0 3 0 0 0 0 0 0 -2.8708 1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1958 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5333 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 0.6125 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 5 1 0 0 0 12 13 1 0 0 0 13 11 1 0 0 0 14 10 1 0 0 0 15 12 1 0 0 0 16 11 1 0 0 0 8 6 1 0 0 0 M END > 5553212 > 2.77 > -2.66 > 6 > 30.5 > 1 > 3 > HBr > MFCD13186446 > 1609403-35-1 > N-(5-bromo-2-methoxybenzyl)-1-methoxy-2-propanamine hydrobromide $$$$ 5555901 Accelrys06182113592D 1 1.00000 0.00000 0 20 20 0 0 0 999 V2000 0.3500 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 0.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.6708 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3500 3.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0.3500 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3500 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 0.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 8 1 0 0 0 5 11 1 0 0 0 6 16 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 9 6 1 0 0 0 10 6 2 0 0 0 11 1 1 0 0 0 12 4 1 0 0 0 13 1 2 0 0 0 14 2 2 0 0 0 15 5 1 0 0 0 16 15 1 0 0 0 17 12 1 0 0 0 18 13 1 0 0 0 19 18 2 0 0 0 14 19 1 0 0 0 7 4 2 0 0 0 M END > 5555901 > 4.39 > -4.28 > 6 > 21.3 > 1 > 2 > HBr > MFCD13186261 > 1609395-79-0 > N-(2-bromobenzyl)-2-(4-methoxyphenyl)ethanamine hydrobromide $$$$ 5556487 Accelrys06182113592D 1 1.00000 0.00000 0 14 13 0 0 0 999 V2000 2.6375 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6750 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 3.3500 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0.0000 2.3958 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3500 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8625 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 4.2125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1250 4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 5 2 0 0 0 7 9 1 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 11 2 1 0 0 0 12 7 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 4 6 1 0 0 0 M END > 5556487 > 2.96 > -2.5 > 4 > 21.3 > 1 > 2 > HCl > MFCD06620095 > 1049784-01-1 > N-(5-bromo-2-methoxybenzyl)ethanamine hydrochloride $$$$ 5556733 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -3.9958 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7458 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7333 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2208 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2.3500 1.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3500 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 0.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 2 0 0 0 7 2 2 0 0 0 8 15 1 0 0 0 9 6 1 0 0 0 10 14 1 0 0 0 11 10 2 0 0 0 12 9 2 0 0 0 13 11 1 0 0 0 14 16 1 0 0 0 15 9 1 0 0 0 16 8 1 0 0 0 17 19 1 0 0 0 18 17 2 0 0 0 19 14 2 0 0 0 5 4 1 0 0 0 7 12 1 0 0 0 11 18 1 0 0 0 M END > 5556733 > 3.1 > -3.17 > 4 > 30.5 > 1 > 3 > HBr > MFCD13186263 > 1987244-68-7 > (1,3-benzodioxol-5-ylmethyl)(3-bromobenzyl)amine hydrobromide $$$$ 5558647 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -3.8125 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4333 -6.5292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6833 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4333 -5.2292 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3125 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5625 -5.8792 0.0000 C 0 0 3 0 0 0 0 0 0 -1.5625 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 -7.8292 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.5625 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3125 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1833 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9333 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9333 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 10 2 0 0 0 10 3 1 0 0 0 11 9 1 0 0 0 12 6 1 0 0 0 13 6 1 0 0 0 7 11 2 0 0 0 M END > 5558647 > 3.12 > -3.63 > 2 > 29.1 > 1 > 1 > FREE > MFCD01214249 > 39241-02-6 > N-(3-bromophenyl)-2-methylpropanamide $$$$ 5559298 Accelrys06182113592D 1 1.00000 0.00000 0 19 19 0 0 0 999 V2000 1.0292 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7000 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 4.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 2.3667 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5333 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6208 3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2958 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6708 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3458 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 1.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 14 1 0 0 0 16 13 1 0 0 0 17 16 1 0 0 0 18 15 1 0 0 0 5 9 2 0 0 0 18 17 1 0 0 0 M END > 5559298 > 4.79 > -4.56 > 4 > 21.3 > 1 > 2 > HBr > MFCD13186459 > 1609408-84-5 > N-(3-bromo-4-methoxybenzyl)cycloheptanamine hydrobromide $$$$ 5561082 Accelrys06182113592D 1 1.00000 0.00000 0 21 21 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3125 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3458 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 8 1 0 0 0 6 3 1 0 0 0 7 13 2 0 0 0 8 1 1 0 0 0 9 6 2 0 0 0 10 18 1 0 0 0 11 6 1 0 0 0 12 2 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 15 10 2 0 0 0 16 10 1 0 0 0 17 7 1 0 0 0 18 5 1 0 0 0 19 12 1 0 0 0 20 17 1 0 0 0 9 4 1 0 0 0 14 7 1 0 0 0 M END > 5561082 > 3.51 > -3.64 > 6 > 30.5 > 1 > 3 > HBr > MFCD13186490 > 1609404-35-4 > (5-bromo-2-methoxybenzyl)(4-methoxybenzyl)amine hydrobromide $$$$ 5564867 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 -2.4833 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9708 -1.5292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4333 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5833 -2.4000 0.0000 S 0 0 0 0 0 0 0 0 0 -3.3958 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1708 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4333 -2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9000 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4000 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0.6042 -0.6167 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.9583 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 9 4 2 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 13 2 0 0 0 13 11 1 0 0 0 14 10 2 0 0 0 15 12 1 0 0 0 16 6 1 0 0 0 7 6 2 0 0 0 14 12 1 0 0 0 M END > 5564867 > 3.28 > -4.17 > 2 > 42.0 > 1 > 2 > FREE > MFCD00725899 > 302967-87-9 > 4-bromo-N-(4-methyl-1,3-thiazol-2-yl)benzamide $$$$ 5566631 Accelrys06182113592D 1 1.00000 0.00000 0 22 22 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.3125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9958 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3500 3.3833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3500 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 14 1 0 0 0 7 5 2 0 0 0 8 11 1 0 0 0 9 5 1 0 0 0 10 19 1 0 0 0 11 1 1 0 0 0 12 2 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 16 10 2 0 0 0 17 6 1 0 0 0 18 8 1 0 0 0 19 18 1 0 0 0 20 12 1 0 0 0 21 17 1 0 0 0 4 7 1 0 0 0 13 6 2 0 0 0 M END > 5566631 > 4.45 > -4.54 > 7 > 30.5 > 1 > 3 > HBr > MFCD13186510 > 1609403-91-9 > N-(5-bromo-2-methoxybenzyl)-2-(4-methoxyphenyl)ethanamine hydrobromide $$$$ 5567348 Accelrys06182113592D 1 1.00000 0.00000 0 18 18 0 0 0 999 V2000 0.3500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.6542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 4.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0000 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 1.6542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4000 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 5 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 17 15 1 0 0 0 6 8 1 0 0 0 16 17 1 0 0 0 M END > 5567348 > 4.46 > -4.18 > 4 > 21.3 > 1 > 2 > HBr > MFCD13186512 > 1609400-26-1 > N-(5-bromo-2-methoxybenzyl)cyclohexanamine hydrobromide $$$$ 5571263 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 1.0292 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7000 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 4.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 2.3667 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6958 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7000 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1708 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 1.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 14 1 0 0 0 16 13 1 0 0 0 5 9 2 0 0 0 16 15 1 0 0 0 M END > 5571263 > 3.67 > -3.4 > 4 > 21.3 > 1 > 2 > HBr > MFCD13186521 > 1609400-02-3 > N-(3-bromo-4-methoxybenzyl)cyclopentanamine hydrobromide $$$$ 5572604 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 -2.0708 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8708 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8500 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0500 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5125 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4708 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4125 -2.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0958 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2500 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2500 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4708 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8708 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4708 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 5 2 0 0 0 9 4 2 0 0 0 10 5 1 0 0 0 11 12 2 0 0 0 12 9 1 0 0 0 13 2 2 0 0 0 14 7 1 0 0 0 15 7 2 0 0 0 16 11 1 0 0 0 17 14 1 0 0 0 18 13 1 0 0 0 19 18 2 0 0 0 19 15 1 0 0 0 8 11 1 0 0 0 M END > 5572604 > 3.44 > -4.47 > 3 > 38.3 > 1 > 2 > FREE > MFCD01309856 > 353784-16-4 > N-(2-bromo-4-methylphenyl)-2-methoxybenzamide $$$$ 5572668 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -1.5458 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1625 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4000 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1625 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6833 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4000 -1.9667 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1375 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.7542 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6833 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2833 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4458 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6833 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4458 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3000 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8208 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 1 2 0 0 0 7 2 2 0 0 0 8 5 2 0 0 0 9 4 2 0 0 0 10 5 1 0 0 0 11 12 2 0 0 0 12 9 1 0 0 0 13 2 1 0 0 0 14 7 1 0 0 0 15 7 1 0 0 0 16 14 1 0 0 0 17 11 1 0 0 0 18 13 2 0 0 0 19 16 1 0 0 0 20 18 1 0 0 0 20 15 2 0 0 0 11 8 1 0 0 0 M END > 5572668 > 3.97 > -5.03 > 4 > 38.3 > 1 > 2 > FREE > MFCD01033967 > 314022-94-1 > N-(2-bromo-4-methylphenyl)-2-ethoxybenzamide $$$$ 5572992 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -2.3708 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1125 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9500 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2125 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 1.0500 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1708 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2708 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9500 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.5292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4208 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1125 -1.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 4.7667 1.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.6167 -2.0667 0.0000 O 0 0 0 0 0 0 0 0 0 2.9500 2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 2.5500 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2000 3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 1 2 0 0 0 9 10 1 0 0 0 10 5 2 0 0 0 11 9 2 0 0 0 12 7 2 0 0 0 13 8 1 0 0 0 14 2 2 0 0 0 15 6 1 0 0 0 16 11 1 0 0 0 17 10 1 0 0 0 18 12 1 0 0 0 19 17 1 0 0 0 20 18 1 0 0 0 6 13 2 0 0 0 12 11 1 0 0 0 M END > 5572992 > 2.85 > -4.26 > 4 > 60.7 > 1 > 4 > FREE > MFCD00783393 > 314022-39-4 > 5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-2-furamide $$$$ 5573589 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 -1.2625 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5458 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4000 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4833 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4000 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1625 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0.4375 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2625 1.0125 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1208 -1.5167 0.0000 F 0 0 0 0 0 0 0 0 0 0.9000 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 1.1542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 1.6375 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 2 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 2 2 0 0 0 10 8 1 0 0 0 11 5 1 0 0 0 12 10 1 0 0 0 13 8 2 0 0 0 14 10 2 0 0 0 15 13 1 0 0 0 16 15 2 0 0 0 7 5 2 0 0 0 16 14 1 0 0 0 M END > 5573589 > 2.56 > -3.46 > 2 > 42.2 > 1 > 2 > FREE > MFCD01327954 > 312704-38-4 > 5-bromo-N-(2-fluorophenyl)-2-furamide $$$$ 5574958 Accelrys06182113592D 1 1.00000 0.00000 0 18 18 0 0 0 999 V2000 1.0292 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 1.7000 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3542 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 4.0167 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 3 0 0 0 0 0 0 2.3667 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 1.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 10 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 17 15 1 0 0 0 5 9 2 0 0 0 16 17 1 0 0 0 M END > 5574958 > 4.23 > -3.98 > 4 > 21.3 > 1 > 2 > HBr > MFCD13186533 > 1609406-65-6 > N-(3-bromo-4-methoxybenzyl)cyclohexanamine hydrobromide $$$$ 5575346 Accelrys06182113592D 1 1.00000 0.00000 0 21 21 0 0 0 999 V2000 -3.9958 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9958 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3125 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2708 1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6333 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0.3542 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 3.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7042 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0.3542 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0292 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9500 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3458 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 0.6333 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 17 1 0 0 0 6 3 1 0 0 0 7 13 2 0 0 0 8 6 2 0 0 0 9 1 1 0 0 0 10 18 1 0 0 0 11 7 1 0 0 0 12 16 2 0 0 0 13 15 1 0 0 0 14 2 1 0 0 0 15 10 2 0 0 0 16 10 1 0 0 0 17 6 1 0 0 0 18 5 1 0 0 0 19 9 1 0 0 0 20 14 1 0 0 0 4 8 1 0 0 0 12 7 1 0 0 0 M END > 5575346 > 3.19 > -3.37 > 6 > 30.5 > 1 > 3 > HBr > MFCD13186535 > 1609407-69-3 > (4-bromobenzyl)(3,4-dimethoxybenzyl)amine hydrobromide $$$$ 5575973 Accelrys06182113592D 1 1.00000 0.00000 0 17 16 0 0 0 999 V2000 1.2292 3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0.5500 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 2.4625 0.0000 N 0 0 0 0 0 0 0 0 0 1.8875 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 4.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2125 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 2.5875 3.5458 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5500 2.1208 0.0000 C 0 0 3 0 0 0 0 0 0 -2.8958 2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1958 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5875 4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5333 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6125 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 3.3542 1.3625 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 6 1 0 0 0 10 2 1 0 0 0 11 4 1 0 0 0 12 13 1 0 0 0 13 11 1 0 0 0 14 10 1 0 0 0 15 12 1 0 0 0 16 11 1 0 0 0 9 5 2 0 0 0 M END > 5575973 > 2.54 > -2.46 > 6 > 30.5 > 1 > 3 > HBr > MFCD13186464 > 1609406-74-7 > N-(3-bromo-4-methoxybenzyl)-1-methoxy-2-propanamine hydrobromide $$$$ 5578304 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.9000 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 1.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4208 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8958 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1958 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 11 1 0 0 0 8 5 1 0 0 0 9 1 1 0 0 0 10 2 1 0 0 0 11 12 1 0 0 0 12 8 1 0 0 0 4 6 2 0 0 0 M END > 5578304 > 3.74 > -4.07 > 3 > 9.2 > 0 > 1 > FREE > MFCD02030854 > 3351-53-9 > 2-bromoethyl 3,4-dimethylphenyl ether $$$$ 5580615 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.0958 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4208 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0.6167 1.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4958 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2833 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 2 1 0 0 0 8 10 1 0 0 0 9 1 1 0 0 0 10 11 1 0 0 0 11 7 1 0 0 0 12 5 1 0 0 0 6 4 2 0 0 0 M END > 5580615 > 3.79 > -4.11 > 3 > 9.2 > 0 > 1 > FREE > MFCD02030842 > 18800-35-6 > 1-(2-bromoethoxy)-2,4-dimethylbenzene $$$$ 5581725 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -2.0958 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4625 0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 -1.4208 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0.6167 1.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.9000 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6625 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 8 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 11 1 0 0 0 9 3 1 0 0 0 10 3 1 0 0 0 11 4 1 0 0 0 12 6 2 0 0 0 13 12 1 0 0 0 13 7 2 0 0 0 M END > 5581725 > 3.82 > -4.24 > 4 > 9.2 > 0 > 1 > FREE > MFCD02030521 > 3245-44-1 > 1-(2-bromoethoxy)-2-isopropylbenzene $$$$ 5582744 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.0958 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4208 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0.6167 1.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.7125 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4958 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8958 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 11 1 0 0 0 6 9 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 10 3 1 0 0 0 11 12 1 0 0 0 12 4 1 0 0 0 8 6 2 0 0 0 M END > 5582744 > 3.74 > -4.07 > 3 > 9.2 > 0 > 1 > FREE > MFCD02030741 > 37136-95-1 > 1-(2-bromoethoxy)-2,3-dimethylbenzene $$$$ 5583941 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 -1.6458 -0.4375 0.0000 N 0 0 3 0 0 0 0 0 0 -1.7333 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5708 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9125 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0625 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0.1875 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0.5500 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4125 -1.5542 0.0000 S 0 0 0 0 0 0 0 0 0 -0.5958 0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 1.3042 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1958 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1167 1.6000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6667 -0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0125 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 4 2 0 0 0 10 7 2 0 0 0 11 7 1 0 0 0 12 1 1 0 0 0 13 10 1 0 0 0 14 11 2 0 0 0 15 14 1 0 0 0 16 14 1 0 0 0 17 10 1 0 0 0 18 12 1 0 0 0 3 5 1 0 0 0 15 13 2 0 0 0 M END > 5583941 > 3.16 > -3.83 > 2 > 40.5 > 1 > 2 > FREE > MFCD01021844 > 313470-10-9 > (5E)-5-(5-bromo-2-hydroxybenzylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one $$$$ 5584082 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.0958 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0958 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4208 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0.6167 1.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4625 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0125 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7125 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 8 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 3 1 0 0 0 10 5 1 0 0 0 11 12 1 0 0 0 12 6 2 0 0 0 11 7 2 0 0 0 M END > 5584082 > 3.82 > -4.14 > 4 > 9.2 > 0 > 1 > FREE > MFCD02030511 > 915922-20-2 > 1-(2-bromoethoxy)-2-ethylbenzene $$$$ 5587422 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 0.6042 2.2833 0.0000 N 0 0 0 0 0 0 0 0 0 1.4292 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2125 2.7458 0.0000 C 0 0 3 0 0 0 0 0 0 -1.0500 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0500 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8500 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6708 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6708 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4833 0.8500 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4500 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2125 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 4 2 0 0 0 7 4 1 0 0 0 8 10 1 0 0 0 9 6 1 0 0 0 10 7 2 0 0 0 11 8 1 0 0 0 12 2 1 0 0 0 13 3 1 0 0 0 8 9 2 0 0 0 M END > 5587422 > 2.12 > -2.78 > 2 > 29.1 > 1 > 1 > FREE > MFCD01123268 > 92520-16-6 > N-[1-(4-bromophenyl)ethyl]acetamide $$$$ 5602641 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 -3.3625 0.0625 0.0000 N 0 0 3 0 0 0 0 0 0 -3.7625 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1125 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9625 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6125 -0.7042 0.0000 S 0 0 0 0 0 0 0 0 0 -2.8208 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3333 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0333 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5500 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2208 -0.0667 0.0000 S 0 0 0 0 0 0 0 0 0 -1.3625 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4958 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6625 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3625 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2125 -1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2625 -1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4833 -0.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.4500 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 2 2 0 0 0 11 14 1 0 0 0 12 7 1 0 0 0 13 4 2 0 0 0 14 12 2 0 0 0 15 1 1 0 0 0 16 8 1 0 0 0 17 9 1 0 0 0 18 14 1 0 0 0 19 17 1 0 0 0 5 3 1 0 0 0 11 9 2 0 0 0 M END > 5602641 > 2.4 > -3.88 > 2 > 49.8 > 1 > 3 > FREE > MFCD00617414 > 326019-49-2 > (5E)-5-(5-bromo-2-hydroxy-3-methoxybenzylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one $$$$ 5618445 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 4.1792 2.3750 0.0000 N 0 0 0 0 0 0 0 0 0 2.7875 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 5.5375 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 2.0375 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 5.5417 4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 2.6917 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 6.8917 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0.6375 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 7.8667 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0.7375 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 11 8 2 0 0 0 12 11 1 0 0 0 9 12 2 0 0 0 M END > 5618445 > 1.93 > -2.51 > 2 > 29.1 > 1 > 1 > FREE > MFCD00791243 > 60751-73-7 > N-(2-bromophenyl)propanamide $$$$ 5620330 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -6.6292 6.6500 0.0000 N 0 0 0 0 0 0 0 0 0 -8.5292 9.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0708 6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -12.0667 9.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 9.7667 0.0000 O 0 0 0 0 0 0 0 0 0 -13.9792 6.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.2500 3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7167 12.8292 0.0000 C 0 0 0 0 0 0 0 0 0 -13.8375 12.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 -8.4875 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -12.1167 15.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 2 2 0 0 0 9 4 2 0 0 0 10 7 1 0 0 0 11 8 1 0 0 0 12 10 1 0 0 0 13 11 2 0 0 0 9 13 1 0 0 0 M END > 5620330 > 2.46 > -3.07 > 3 > 29.1 > 1 > 1 > FREE > MFCD00462544 > 443122-64-3 > N-(2-bromophenyl)butanamide $$$$ 5620393 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -5.4958 5.5042 0.0000 N 0 0 0 0 0 0 0 0 0 -6.9542 8.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -9.9417 8.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -11.3792 10.6917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1125 8.0875 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4708 10.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -11.4875 5.5292 0.0000 Br 0 0 0 0 0 0 0 0 0 -9.8667 13.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -6.9292 13.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0458 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -11.2542 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8500 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 4 2 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 10 2 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 12 9 1 0 0 0 13 11 1 0 0 0 5 9 1 0 0 0 M END > 5620393 > 2.43 > -3.04 > 2 > 29.1 > 1 > 1 > FREE > MFCD00791250 > 5285-53-0 > N-(2-bromo-4-methylphenyl)propanamide $$$$ 5625303 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.4000 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 -1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4000 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 1.1292 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 1.4833 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4000 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9833 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2708 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 10 2 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 5 9 1 0 0 0 M END > 5625303 > 3.34 > -3.82 > 3 > 29.1 > 1 > 1 > FREE > MFCD00463007 > 119199-11-0 > N-(4-bromophenyl)butanamide $$$$ 5651817 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 6.7292 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 6.7292 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 7.5417 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 7.5417 -3.8667 0.0000 O 0 0 0 0 0 0 0 0 0 5.9042 -3.8667 0.0000 N 0 0 0 0 0 0 0 0 0 7.5417 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 8.3542 -7.1500 0.0000 Br 0 0 0 0 0 0 0 0 0 5.9167 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5.9167 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 6.7292 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 5.1917 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 8 2 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 11 5 1 0 0 0 6 10 2 0 0 0 M END > 5651817 > 1.93 > -2.41 > 1 > 29.1 > 1 > 1 > FREE > MFCD01060879 > 49834-22-2 > 3-bromo-N-methylbenzamide $$$$ 5652998 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.6792 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 6.3917 -1.8417 0.0000 N 0 0 0 0 0 0 0 0 0 3.7292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0750 -2.2417 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0292 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 7.0375 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 7.6917 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 8.3417 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 8 1 0 0 0 10 5 1 0 0 0 11 9 2 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 11 6 1 0 0 0 M END > 5652998 > 2.98 > -3.52 > 3 > 29.1 > 1 > 1 > FREE > MFCD01215160 > 35306-74-2 > 3-bromo-N-propylbenzamide $$$$ 5663685 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.6792 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 6.3917 -1.8417 0.0000 N 0 0 3 0 0 0 0 0 0 5.6667 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 4.3792 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0750 -2.2417 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0292 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 7.0417 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 6.4000 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 8 1 0 0 0 10 3 1 0 0 0 11 3 1 0 0 0 12 9 2 0 0 0 12 6 1 0 0 0 M END > 5663685 > 1.55 > -2.18 > 1 > 20.3 > 0 > 1 > FREE > MFCD01215179 > 24167-51-9 > 3-bromo-N,N-dimethylbenzamide $$$$ 5664757 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -1.4458 5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 7.3542 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 10.1042 0.0000 O 0 0 0 0 0 0 0 0 0 -7.2292 5.0125 0.0000 N 0 0 0 0 0 0 0 0 0 10.2875 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -5.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.2875 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 -10.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -10.1292 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 7.3542 -10.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 8 1 0 0 0 10 5 1 0 0 0 11 9 2 0 0 0 12 10 1 0 0 0 6 11 1 0 0 0 M END > 5664757 > 2.46 > -2.96 > 2 > 29.1 > 1 > 1 > FREE > MFCD01215180 > 26819-10-3 > 3-bromo-N-ethylbenzamide $$$$ 5669084 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -1.7125 -0.0292 0.0000 N 0 0 3 0 0 0 0 0 0 -2.1125 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4625 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3125 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -0.8000 0.0000 S 0 0 0 0 0 0 0 0 0 -1.1708 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5625 -0.1667 0.0000 S 0 0 0 0 0 0 0 0 0 0.2792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4958 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8458 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0125 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7125 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5625 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0.3792 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0.1542 -0.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0.2000 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1208 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 2 2 0 0 0 11 14 1 0 0 0 12 7 1 0 0 0 13 4 2 0 0 0 14 12 2 0 0 0 15 1 1 0 0 0 16 8 1 0 0 0 17 9 1 0 0 0 18 14 1 0 0 0 19 17 1 0 0 0 20 15 1 0 0 0 3 5 1 0 0 0 9 11 2 0 0 0 M END > 5669084 > 2.93 > -4.43 > 3 > 49.8 > 1 > 3 > FREE > MFCD01152484 > 359899-47-1 > (5E)-5-(5-bromo-2-hydroxy-3-methoxybenzylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one $$$$ 5678220 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 -1.7000 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2333 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7625 -1.0542 0.0000 S 0 0 0 0 0 0 0 0 0 0.7042 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 1.1667 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5000 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 1.1500 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4708 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 2.6000 -0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 3.5292 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0.7000 3.0208 0.0000 Br 0 0 0 0 0 0 0 0 0 4.0000 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 13 2 0 0 0 11 7 2 0 0 0 12 3 2 0 0 0 13 11 1 0 0 0 14 4 2 0 0 0 15 8 1 0 0 0 16 9 1 0 0 0 17 13 1 0 0 0 18 16 1 0 0 0 19 18 1 0 0 0 5 2 1 0 0 0 9 10 1 0 0 0 M END > 5678220 > 2.51 > -3.85 > 3 > 75.6 > 2 > 4 > FREE > MFCD01102426 > 313530-35-7 > (5E)-5-(5-bromo-3-ethoxy-2-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione $$$$ 5678493 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 -3.5708 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0208 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8500 1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8500 2.3625 0.0000 N 0 0 3 0 0 0 0 0 0 -3.5708 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8000 0.6500 0.0000 N 0 3 0 0 0 0 0 0 0 -2.2125 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5500 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5333 0.4333 0.0000 O 0 5 0 0 0 0 0 0 0 -3.3458 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7708 1.9833 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8708 2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8333 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5500 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 6 2 0 0 0 11 2 1 0 0 0 12 8 2 0 0 0 13 5 1 0 0 0 14 8 1 0 0 0 5 4 1 0 0 0 M CHG 2 6 1 9 -1 M END > 5678493 > 1.03 > -2.0 > 2 > 98.3 > 1 > 5 > FREE > MFCD00297272 > 345637-67-4 > (4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid $$$$ 5689881 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 -0.3625 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 -1.2042 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3625 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0500 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 1.2208 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8375 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 3.1375 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7458 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7458 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4500 0.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7375 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 2 0 0 0 7 2 1 0 0 0 8 1 1 0 0 0 9 5 1 0 0 0 10 3 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 8 2 0 0 0 14 7 1 0 0 0 15 13 1 0 0 0 16 13 1 0 0 0 17 6 1 0 0 0 18 12 1 0 0 0 9 15 2 0 0 0 6 2 1 0 0 0 M END > 5689881 > 3.91 > -4.92 > 3 > 30.0 > 0 > 2 > FREE > MFCD01143185 > 27311-88-2 > 4-(6-bromo-4-chloro-2-methylquinolin-3-yl)butan-2-one $$$$ 5694884 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -0.7833 4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 3.9792 3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 5.0000 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3500 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -7.7042 8.1917 0.0000 N 0 0 0 0 0 0 0 0 0 1.1667 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0125 12.2375 0.0000 O 0 0 0 0 0 0 0 0 0 9.0375 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 -9.9375 12.1292 0.0000 C 0 0 3 0 0 0 0 0 0 -7.8292 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -14.5167 12.0667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 10 1 0 0 0 7 4 2 0 0 0 M END > 5694884 > 1.94 > -2.55 > 2 > 42.2 > 1 > 2 > FREE > MFCD00460312 > 300381-08-2 > 5-bromo-N-isopropyl-2-furamide $$$$ 5721479 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 7.0042 -3.4792 0.0000 N 0 0 0 0 0 0 0 0 0 6.7792 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 5.8000 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 6.4000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 6.0167 -4.1875 0.0000 S 0 0 0 0 0 0 0 0 0 5.0875 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4.5292 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 7.2167 -4.8000 0.0000 S 0 0 0 0 0 0 0 0 0 6.4042 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 3.8167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 -2.7667 0.0000 Br 0 0 0 0 0 0 0 0 0 4.6792 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2542 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 4 2 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 12 7 2 0 0 0 13 10 2 0 0 0 14 12 1 0 0 0 15 14 2 0 0 0 3 5 1 0 0 0 13 15 1 0 0 0 M END > 5721479 > 2.66 > -3.66 > 1 > 29.1 > 1 > 1 > FREE > MFCD04054552 > 1310743-09-9 > (5Z)-5-(2-bromobenzylidene)-2-thioxo-1,3-thiazolidin-4-one $$$$ 5731127 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -2.4500 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0208 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4500 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6000 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0208 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0333 0.8458 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.6000 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0.1875 0.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3958 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0458 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0333 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 5 2 0 0 0 8 1 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 8 1 0 0 0 12 5 1 0 0 0 7 4 1 0 0 0 M END > 5731127 > 3.92 > -4.36 > 3 > 9.2 > 0 > 1 > FREE > MFCD02030850 > 910032-21-2 > 2-(2-bromoethoxy)-1-chloro-4-methylbenzene $$$$ 5731243 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -3.0500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0500 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8625 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8625 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3125 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 -4.6708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1333 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0.8375 1.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1708 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2833 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2458 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 2 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 8 1 0 0 0 12 6 1 0 0 0 4 7 2 0 0 0 M END > 5731243 > 3.92 > -4.36 > 3 > 9.2 > 0 > 1 > FREE > MFCD02030839 > 796098-78-7 > 1-(2-bromoethoxy)-2-chloro-4-methylbenzene $$$$ 5731297 Accelrys06182113592D 1 1.00000 0.00000 0 21 23 0 0 0 999 V2000 1.1417 0.4708 0.0000 N 0 0 3 0 0 0 0 0 0 1.1417 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7917 -0.6542 0.0000 S 0 0 0 0 0 0 0 0 0 3.0917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0917 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2.7125 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4875 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0.6125 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4917 -0.6542 0.0000 S 0 0 0 0 0 0 0 0 0 3.4625 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.9750 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.2667 -3.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1125 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3083 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6458 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0333 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5583 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 9 7 1 0 0 0 10 1 1 0 0 0 11 2 2 0 0 0 12 13 1 0 0 0 13 7 2 0 0 0 14 3 2 0 0 0 15 8 1 0 0 0 16 10 1 0 0 0 17 16 2 0 0 0 18 16 1 0 0 0 19 18 2 0 0 0 20 17 1 0 0 0 21 19 1 0 0 0 4 5 1 0 0 0 20 21 2 0 0 0 12 8 2 0 0 0 M END > 5731297 > 3.94 > -5.34 > 3 > 33.4 > 0 > 2 > FREE > MFCD01361886 > 851304-82-0 > (5Z)-3-benzyl-5-[(5-bromo-2-furyl)methylene]-2-thioxo-1,3-thiazolidin-4-one $$$$ 5735570 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 0.1167 0.6333 0.0000 N 0 0 3 0 0 0 0 0 0 0.1167 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4125 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.4125 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7625 -0.4917 0.0000 S 0 0 0 0 0 0 0 0 0 2.0625 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 2.0625 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.6792 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.4542 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5333 -0.4875 0.0000 S 0 0 0 0 0 0 0 0 0 2.4292 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.9417 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4208 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.2375 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 9 7 1 0 0 0 10 2 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 13 4 2 0 0 0 14 1 1 0 0 0 15 8 1 0 0 0 3 5 1 0 0 0 11 8 2 0 0 0 M END > 5735570 > 2.18 > -3.28 > 1 > 33.4 > 0 > 2 > FREE > MFCD01361727 > 292024-92-1 > (5Z)-5-[(5-bromo-2-furyl)methylene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one $$$$ 5738337 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -3.0500 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8625 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2500 0.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.1333 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0.8375 1.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 -4.6708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8625 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6708 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8833 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2833 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 11 1 0 0 0 7 9 1 0 0 0 8 2 1 0 0 0 9 3 2 0 0 0 10 3 1 0 0 0 11 12 1 0 0 0 12 5 1 0 0 0 8 7 2 0 0 0 M END > 5738337 > 3.92 > -4.36 > 3 > 9.2 > 0 > 1 > FREE > MFCD02030848 > 26646-29-7 > 2-(2-bromoethoxy)-1-chloro-3-methylbenzene $$$$ 5739905 Accelrys06182113592D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 0.6875 0.0083 0.0000 N 0 0 3 0 0 0 0 0 0 0.6875 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9792 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 -1.1167 0.0000 S 0 0 0 0 0 0 0 0 0 2.6292 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0.0375 -1.1167 0.0000 S 0 0 0 0 0 0 0 0 0 3.0042 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 3.2375 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1542 0.5375 0.0000 C 0 0 3 0 0 0 0 0 0 2.5167 0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 1.8042 -3.6292 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.5708 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.3500 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1833 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1000 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9083 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 9 7 1 0 0 0 10 2 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 13 1 1 0 0 0 14 4 2 0 0 0 15 8 1 0 0 0 16 13 1 0 0 0 17 13 1 0 0 0 18 17 1 0 0 0 19 16 1 0 0 0 20 18 1 0 0 0 3 5 1 0 0 0 19 20 1 0 0 0 11 8 2 0 0 0 M END > 5739905 > 4.12 > -5.43 > 2 > 33.4 > 0 > 2 > FREE > MFCD01361916 > 292034-08-3 > (5Z)-5-[(5-bromo-2-furyl)methylene]-3-cyclohexyl-2-thioxo-1,3-thiazolidin-4-one $$$$ 5742016 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 0.4167 0.6333 0.0000 N 0 0 3 0 0 0 0 0 0 0.4167 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0667 -0.4917 0.0000 S 0 0 0 0 0 0 0 0 0 2.3667 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 2.3667 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.9875 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.7625 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2333 -0.4875 0.0000 S 0 0 0 0 0 0 0 0 0 2.7375 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1125 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.5417 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8375 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 9 7 1 0 0 0 10 2 2 0 0 0 11 12 1 0 0 0 12 7 2 0 0 0 13 4 2 0 0 0 14 1 1 0 0 0 15 8 1 0 0 0 16 14 1 0 0 0 3 5 1 0 0 0 11 8 2 0 0 0 M END > 5742016 > 2.71 > -3.83 > 2 > 33.4 > 0 > 2 > FREE > MFCD01361759 > 292075-95-7 > (5Z)-5-[(5-bromo-2-furyl)methylene]-3-ethyl-2-thioxo-1,3-thiazolidin-4-one $$$$ 5760111 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.8750 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5292 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.5292 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8750 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 2.2250 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 2.2292 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 -2.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5250 0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 2.8750 -2.8917 0.0000 O 0 0 0 0 0 0 0 0 0 2.2250 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2250 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 2 1 0 0 0 5 8 2 0 0 0 6 1 2 0 0 0 7 2 2 0 0 0 8 7 1 0 0 0 9 3 1 0 0 0 10 1 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 3 5 1 0 0 0 M END > 5760111 > 3.22 > -3.74 > 3 > 46.5 > 1 > 3 > FREE > MFCD01143606 > 24507-29-7 > 3-bromo-4-ethoxybenzoic acid $$$$ 5785293 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 2.9875 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 3.1708 0.0000 N 0 0 0 0 0 0 0 0 0 3.1500 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1792 3.3208 0.0000 O 0 0 0 0 0 0 0 0 0 3.6542 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3042 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 1.3042 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3000 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1125 0.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 4.8042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 2 1 0 0 0 8 4 2 0 0 0 9 7 2 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 12 14 1 0 0 0 13 9 1 0 0 0 14 10 2 0 0 0 15 12 1 0 0 0 16 11 1 0 0 0 5 3 1 0 0 0 12 13 2 0 0 0 M END > 5785293 > 3.34 > -4.11 > 3 > 52.3 > 0 > 4 > FREE > MFCD01654962 > 420805-61-4 > methyl 3-(4-bromophenyl)isoxazole-4-carboxylate $$$$ 5789332 Accelrys06182113592D 1 1.00000 0.00000 0 18 20 0 0 0 999 V2000 -0.3625 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3625 0.1708 0.0000 N 0 0 3 0 0 0 0 0 0 -1.0208 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0208 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4208 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4458 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5458 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5458 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1458 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2458 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2333 0.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4667 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 5 2 0 0 0 10 6 1 0 0 0 11 10 1 0 0 0 12 10 2 0 0 0 13 15 2 0 0 0 14 11 2 0 0 0 15 12 1 0 0 0 16 7 1 0 0 0 17 13 1 0 0 0 18 9 1 0 0 0 6 3 2 0 0 0 8 7 2 0 0 0 13 14 1 0 0 0 M END > 5789332 > 4.93 > -5.61 > 1 > 30.2 > 0 > 2 > FREE > MFCD00634583 > 310422-24-3 > 2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine $$$$ 5792284 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 0.1042 -0.1167 0.0000 N 0 0 3 0 0 0 0 0 0 -0.5833 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 -1.3375 0.0000 C 0 0 3 0 0 0 0 0 0 -2.6833 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0833 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9833 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0958 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6708 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7708 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8208 3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.6708 -2.5292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5958 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 16 1 0 0 0 6 4 2 0 0 0 7 4 1 0 0 0 8 9 1 0 0 0 9 7 2 0 0 0 10 6 1 0 0 0 11 8 1 0 0 0 12 3 1 0 0 0 13 1 1 0 0 0 14 1 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 5 15 1 0 0 0 8 10 2 0 0 0 M END > 5792284 > 2.03 > -2.02 > 3 > 32.7 > 1 > 3 > FREE > MFCD01831634 > 7155-26-2 > 1-(4-bromophenyl)-2-morpholin-4-ylethanol $$$$ 5792788 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 2.4542 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5875 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 3.6333 0.0000 N 0 0 0 0 0 0 0 0 0 2.6167 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 3.7958 0.0000 O 0 0 0 0 0 0 0 0 0 3.1292 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7792 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 1.8792 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0208 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 3.5292 0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0208 -0.1500 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0208 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 7 1 0 0 0 7 1 2 0 0 0 8 5 2 0 0 0 9 4 2 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 12 10 1 0 0 0 13 5 1 0 0 0 14 13 2 0 0 0 15 14 1 0 0 0 16 11 1 0 0 0 6 3 1 0 0 0 10 15 2 0 0 0 M END > 5792788 > 3.34 > -4.11 > 3 > 52.3 > 0 > 4 > FREE > MFCD01655069 > 267651-85-4 > methyl 3-(3-bromophenyl)isoxazole-4-carboxylate $$$$ 5815957 Accelrys06182113592D 1 1.00000 0.00000 0 15 17 0 0 0 999 V2000 1.0000 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0.4792 -0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0.4792 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 1.8792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 3.3167 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2.3375 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 3.2375 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.1625 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1625 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9458 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 2 1 0 0 0 8 4 2 0 0 0 9 3 1 0 0 0 10 8 1 0 0 0 11 6 1 0 0 0 12 7 1 0 0 0 13 9 1 0 0 0 14 12 2 0 0 0 15 13 2 0 0 0 7 9 2 0 0 0 10 6 2 0 0 0 14 15 1 0 0 0 M END > 5815957 > 3.93 > -4.48 > 1 > 41.8 > 1 > 2 > FREE > MFCD00453108 > 18249-68-8 > 2-(5-bromo-2-furyl)-1H-benzimidazole $$$$ 5830337 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 2.4667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2875 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.6333 0.0000 N 0 0 0 0 0 0 0 0 0 3.1500 2.5708 0.0000 N 0 3 0 0 0 0 0 0 0 1.5042 1.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0.6000 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.7375 2.1500 0.0000 O 0 5 0 0 0 0 0 0 0 3.3292 3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 1.8875 3.4958 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0667 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0.4042 3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 5 1 0 0 0 9 5 2 0 0 0 10 2 1 0 0 0 11 7 2 0 0 0 12 7 1 0 0 0 6 3 1 0 0 0 M CHG 2 5 1 8 -1 M END > 5830337 > 0.66 > -1.88 > 1 > 109.1 > 2 > 5 > FREE > MFCD00195041 > 84547-93-3 > 4-bromo-3-nitro-1H-pyrazole-5-carboxylic acid $$$$ 5843203 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -3.1333 -8.2167 0.0000 N 0 0 0 0 0 0 0 0 0 -12.7042 -2.7667 0.0000 N 0 0 0 0 0 0 0 0 0 -6.3417 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 6.5500 -2.8167 0.0000 O 0 0 0 0 0 0 0 0 0 -15.9542 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -12.8167 8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2958 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 13.8167 0.0000 Br 0 0 0 0 0 0 0 0 0 -6.4167 8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 6.4792 -13.8167 0.0000 C 0 0 0 0 0 0 0 0 0 12.8250 -13.8167 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -8.3542 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 2 2 0 0 0 7 10 2 0 0 0 8 3 2 0 0 0 9 7 1 0 0 0 10 8 1 0 0 0 11 4 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 7 6 1 0 0 0 M END > 5843203 > 2.53 > -3.13 > 3 > 42.0 > 1 > 2 > FREE > MFCD02210530 > 148612-12-8 > N-(5-bromo-2-pyridinyl)butanamide $$$$ 5846891 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 2.3417 -2.9292 0.0000 N 0 0 0 0 0 0 0 0 0 2.9500 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2.5750 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 -3.6417 0.0000 S 0 0 0 0 0 0 0 0 0 3.5542 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2.9500 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2.9500 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 4.2542 -0.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9500 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 3.6000 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 8 2 0 0 0 8 6 1 0 0 0 9 11 2 0 0 0 10 6 2 0 0 0 11 10 1 0 0 0 12 3 1 0 0 0 13 7 1 0 0 0 14 9 1 0 0 0 15 14 1 0 0 0 4 5 1 0 0 0 7 9 1 0 0 0 M END > 5846891 > 3.06 > -3.89 > 2 > 48.1 > 1 > 2 > FREE > MFCD01539893 > 189011-00-5 > 4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine $$$$ 5851236 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 4.5042 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7875 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7875 -4.6667 0.0000 N 0 0 0 0 0 0 0 0 0 3.0750 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 5.2167 -3.8375 0.0000 N 0 0 0 0 0 0 0 0 0 3.7875 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0750 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 2.3542 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 3.0750 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -1.3625 0.0000 Br 0 0 0 0 0 0 0 0 0 5.2125 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 5.9292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 5.9292 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 5 2 0 0 0 10 8 2 0 0 0 11 7 1 0 0 0 12 2 1 0 0 0 13 6 2 0 0 0 14 5 1 0 0 0 15 13 1 0 0 0 15 12 2 0 0 0 7 10 1 0 0 0 M END > 5851236 > 2.64 > -3.39 > 1 > 42.0 > 1 > 2 > FREE > MFCD00449411 > 99851-80-6 > N-(5-bromo-8-quinolinyl)acetamide $$$$ 5870418 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 -0.6208 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3375 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0583 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3458 -0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0.1000 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0583 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7708 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3375 2.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0.1000 2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7708 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4833 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8125 0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4833 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1958 1.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 2 0 0 0 9 2 2 0 0 0 10 6 2 0 0 0 11 7 2 0 0 0 12 8 1 0 0 0 13 6 1 0 0 0 14 11 1 0 0 0 15 12 1 0 0 0 3 7 1 0 0 0 14 12 2 0 0 0 M END > 5870418 > 2.34 > -2.76 > 1 > 70.2 > 2 > 3 > FREE > MFCD01909532 > 302553-00-0 > 6-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid $$$$ 5874638 Accelrys06182113592D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 3.7042 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 -2.9500 0.0000 N 0 0 0 0 0 0 0 0 0 3.0542 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7542 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 1.7542 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0500 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 1.0500 -3.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0.6000 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 5.6542 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0542 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.3042 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 6.9542 -2.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 5.6542 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 6.3042 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 3 2 0 0 0 6 14 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 7 1 0 0 0 10 2 1 0 0 0 11 1 2 0 0 0 12 10 2 0 0 0 13 3 1 0 0 0 14 13 2 0 0 0 15 12 1 0 0 0 16 15 1 0 0 0 17 18 2 0 0 0 18 10 1 0 0 0 19 17 1 0 0 0 4 6 2 0 0 0 8 9 1 0 0 0 19 15 2 0 0 0 M END > 5874638 > 3.45 > -4.48 > 2 > 47.6 > 1 > 3 > FREE > MFCD02211174 > 349114-14-3 > N-(3-bromophenyl)-1,3-benzodioxole-5-carboxamide $$$$ 5902240 Accelrys06182113592D 1 1.00000 0.00000 0 21 23 0 0 0 999 V2000 1.9292 -1.1792 0.0000 N 0 0 3 0 0 0 0 0 0 2.1792 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 3.0125 -1.9667 0.0000 S 0 0 0 0 0 0 0 0 0 3.9792 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 6.1375 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 5.4625 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 4.8042 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 5.8917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 5.0625 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 6.8500 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 1.1792 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 6.8417 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 7.5667 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 8.2792 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 7.5542 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 8.2792 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 8.9875 -2.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 6 1 0 0 0 10 12 1 0 0 0 11 2 2 0 0 0 12 9 2 0 0 0 13 7 1 0 0 0 14 4 2 0 0 0 15 1 1 0 0 0 16 13 2 0 0 0 17 13 1 0 0 0 18 20 1 0 0 0 19 16 1 0 0 0 20 17 2 0 0 0 21 18 1 0 0 0 3 5 1 0 0 0 10 7 2 0 0 0 18 19 2 0 0 0 M END > 5902240 > 4.28 > -5.62 > 2 > 33.4 > 0 > 2 > FREE > MFCD02211430 > 312926-36-6 > (5Z)-5-{[5-(4-bromophenyl)-2-furyl]methylene}-3-methyl-2-thioxo-1,3-thiazolidin-4-one $$$$ 5903224 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 1.9292 -1.1792 0.0000 N 0 0 3 0 0 0 0 0 0 2.1792 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0125 -1.9667 0.0000 S 0 0 0 0 0 0 0 0 0 3.9792 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 6.4500 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 6.0417 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 6.0292 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 4.8042 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 5.2125 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 5.2125 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 6.4542 0.6458 0.0000 Br 0 0 0 0 0 0 0 0 0 7.2750 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 6.4375 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 7.2625 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 4 2 0 0 0 7 9 2 0 0 0 8 12 2 0 0 0 9 14 1 0 0 0 10 6 1 0 0 0 11 2 2 0 0 0 12 10 1 0 0 0 13 3 2 0 0 0 14 10 2 0 0 0 15 1 1 0 0 0 16 8 1 0 0 0 17 7 1 0 0 0 18 9 1 0 0 0 19 18 1 0 0 0 4 5 1 0 0 0 7 8 1 0 0 0 M END > 5903224 > 2.12 > -3.64 > 2 > 49.8 > 1 > 3 > FREE > MFCD02211434 > 58215-51-3 > (5Z)-5-(3-bromo-4-hydroxy-5-methoxybenzylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one $$$$ 5910827 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.6500 0.5833 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1333 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0.3042 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6458 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9333 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1958 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2500 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0.8500 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8333 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 1 0 0 0 9 8 2 0 0 0 10 3 1 0 0 0 11 5 1 0 0 0 12 8 1 0 0 0 4 5 1 0 0 0 M END > 5910827 > 1.57 > -2.23 > 2 > 34.9 > 0 > 2 > FREE > MFCD03885074 > 1004017-87-1 > 1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetone $$$$ 5912717 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 0.6500 0.5833 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1333 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0.3042 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6458 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9333 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1958 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 3.1667 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0.8500 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8333 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 7 2 0 0 0 10 3 1 0 0 0 11 7 1 0 0 0 12 5 1 0 0 0 5 4 1 0 0 0 M END > 5912717 > 1.48 > -1.77 > 2 > 55.1 > 1 > 3 > FREE > MFCD00297197 > 312309-43-6 > (4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid $$$$ 5918099 Accelrys06182113592D 1 1.00000 0.00000 0 23 25 0 0 0 999 V2000 0.0542 -1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 1.0500 -1.3375 0.0000 N 0 0 3 0 0 0 0 0 0 0.1375 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5125 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5500 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0708 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6208 3.0333 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0958 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6125 1.0333 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.0500 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0958 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8292 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6125 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 2 1 0 0 0 11 7 2 0 0 0 12 9 2 0 0 0 13 11 1 0 0 0 14 9 1 0 0 0 15 13 1 0 0 0 16 7 1 0 0 0 17 16 2 0 0 0 18 10 1 0 0 0 19 10 2 0 0 0 20 17 1 0 0 0 21 19 1 0 0 0 22 18 2 0 0 0 23 21 2 0 0 0 3 5 2 0 0 0 20 13 2 0 0 0 23 22 1 0 0 0 M END > 5918099 > 5.3 > -6.02 > 4 > 55.1 > 1 > 3 > FREE > MFCD02633809 > 372107-21-6 > (2E)-3-[3-(3-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylic acid $$$$ 5921951 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 0.7542 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0.2000 -1.4167 0.0000 N 0 0 3 0 0 0 0 0 0 -0.7625 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 -0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7625 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.0875 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6208 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 0.5625 0.0000 S 0 0 0 0 0 0 0 0 0 -2.4833 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0.5375 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4833 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3458 0.3458 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 2 2 0 0 0 8 5 1 0 0 0 9 8 2 0 0 0 10 6 1 0 0 0 11 4 1 0 0 0 12 8 1 0 0 0 13 11 2 0 0 0 14 3 1 0 0 0 15 10 2 0 0 0 16 13 1 0 0 0 6 4 2 0 0 0 9 7 1 0 0 0 15 13 1 0 0 0 M END > 5921951 > 3.03 > -5.05 > 0 > 43.6 > 0 > 3 > FREE > MFCD00090728 > 23563-33-9 > 8-bromo-5-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol $$$$ 5924139 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 0.8792 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 1.7375 0.1958 0.0000 N 0 0 0 0 0 0 0 0 0 1.7375 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8833 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8833 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6625 -0.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 5.2542 -1.8792 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.6167 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 2 2 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 12 1 0 0 0 10 18 1 0 0 0 11 6 1 0 0 0 12 7 2 0 0 0 13 9 1 0 0 0 14 10 1 0 0 0 15 8 2 0 0 0 16 8 1 0 0 0 17 15 1 0 0 0 18 16 2 0 0 0 11 9 2 0 0 0 10 17 2 0 0 0 M END > 5924139 > 4.63 > -5.52 > 4 > 29.1 > 1 > 1 > FREE > MFCD01220318 > 28012-58-0 > 1-(4-bromophenyl)-2-[(4-chlorophenyl)amino]ethanone $$$$ 5924424 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 -1.1333 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5125 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6500 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8167 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6708 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8000 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1625 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6500 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6500 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1708 -0.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 3.8167 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 12 1 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 10 1 0 0 0 10 5 2 0 0 0 11 4 1 0 0 0 12 7 1 0 0 0 13 9 1 0 0 0 14 17 1 0 0 0 15 8 2 0 0 0 16 8 1 0 0 0 17 16 2 0 0 0 18 15 1 0 0 0 19 14 1 0 0 0 11 9 2 0 0 0 18 14 2 0 0 0 M END > 5924424 > 4.52 > -5.38 > 5 > 29.1 > 1 > 1 > FREE > MFCD01220247 > 37155-15-0 > 1-(4-bromophenyl)-3-[(4-methylphenyl)amino]propan-1-one $$$$ 5927359 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -4.0000 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0000 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0833 -2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0625 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8958 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7833 -2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9208 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0000 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9000 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0625 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0208 2.7958 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4792 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 3.5792 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 4.6375 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 2 1 0 0 0 6 12 1 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 10 1 0 0 0 10 5 2 0 0 0 11 4 1 0 0 0 12 7 1 0 0 0 13 9 1 0 0 0 14 18 1 0 0 0 15 8 2 0 0 0 16 8 1 0 0 0 17 15 1 0 0 0 18 16 2 0 0 0 19 14 1 0 0 0 20 19 1 0 0 0 11 9 2 0 0 0 17 14 2 0 0 0 M END > 5927359 > 5.05 > -5.93 > 6 > 29.1 > 1 > 1 > FREE > MFCD00423361 > 423735-02-8 > 1-(4-bromophenyl)-3-[(4-ethylphenyl)amino]propan-1-one $$$$ 5934658 Accelrys06182113592D 1 1.00000 0.00000 0 16 18 0 0 0 999 V2000 -0.8208 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4458 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8208 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2000 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6833 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4458 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.3375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0625 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0167 2.1458 0.0000 C 0 0 3 0 0 0 0 0 0 -2.0625 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7000 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3208 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4375 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 7 2 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 2 1 0 0 0 9 3 1 0 0 0 10 6 1 0 0 0 11 7 1 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 14 12 1 0 0 0 15 5 1 0 0 0 16 10 1 0 0 0 10 8 1 0 0 0 5 4 1 0 0 0 13 11 2 0 0 0 M END > 5934658 > 4.49 > -5.06 > 0 > 22.1 > 0 > 2 > FREE > MFCD00455419 > 332898-44-9 > 8-bromo-2,4-dimethyl-2,3-dihydrofuro[3,2-c]quinoline $$$$ 5937785 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 1.5167 -3.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0.8375 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 -6.6375 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1542 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0.1500 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9167 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -6.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 10 1 0 0 0 4 2 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 11 1 0 0 0 10 1 1 0 0 0 11 1 1 0 0 0 12 9 2 0 0 0 13 9 1 0 0 0 14 13 2 0 0 0 15 12 1 0 0 0 16 15 2 0 0 0 6 2 2 0 0 0 14 16 1 0 0 0 M END > 5937785 > 3.53 > -3.22 > 4 > 12.0 > 1 > 1 > HCl > MFCD07112376 > 55097-56-8 > N-benzyl-1-(4-bromophenyl)methanamine hydrochloride $$$$ 5939911 Accelrys06182113592D 1 1.00000 0.00000 0 21 22 0 0 0 999 V2000 2.2375 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 -3.1042 0.0000 N 0 0 0 0 0 0 0 0 0 2.2375 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 3.0500 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.0500 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 2.2375 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0500 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 1.4167 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3667 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.3292 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 1.5500 -4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.2333 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0.6167 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8333 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1708 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 4 2 0 0 0 6 3 1 0 0 0 7 3 2 0 0 0 8 1 2 0 0 0 9 11 2 0 0 0 10 6 2 0 0 0 11 7 1 0 0 0 12 5 1 0 0 0 13 4 1 0 0 0 14 5 1 0 0 0 15 16 1 0 0 0 16 13 2 0 0 0 17 10 1 0 0 0 18 11 1 0 0 0 19 15 1 0 0 0 20 17 1 0 0 0 21 18 1 0 0 0 9 10 1 0 0 0 15 12 2 0 0 0 M END > 5939911 > 3.51 > -4.75 > 4 > 47.6 > 1 > 3 > FREE > MFCD01357428 > 352688-91-6 > N-(2-bromo-4-methylphenyl)-3,5-dimethoxybenzamide $$$$ 5940253 Accelrys06182113592D 1 1.00000 0.00000 0 12 11 0 0 0 999 V2000 1.5167 -3.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0.9167 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2958 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -4.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.3000 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0.3167 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 -2.7000 0.0000 C 0 0 3 0 0 0 0 0 0 3.4167 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6375 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 -4.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 7 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 1 1 0 0 0 10 9 1 0 0 0 11 9 1 0 0 0 8 3 2 0 0 0 M END > 5940253 > 3.64 > -3.88 > 2 > 12.0 > 1 > 0 > HBr > MFCD13186556 > 1609396-26-0 > (4-bromophenyl)isopropylamine hydrobromide $$$$ 5940969 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 3.2667 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 4.1000 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 5.3417 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 4.5042 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 5.7500 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 5.3292 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 6.5792 -3.2250 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0250 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 4 1 0 0 0 6 3 2 0 0 0 7 2 1 0 0 0 8 9 1 0 0 0 9 7 2 0 0 0 10 8 1 0 0 0 11 3 1 0 0 0 12 4 1 0 0 0 13 11 1 0 0 0 8 5 2 0 0 0 M END > 5940969 > 2.66 > -3.24 > 2 > 29.1 > 1 > 1 > FREE > MFCD03245415 > 461413-87-6 > N-(4-bromo-2-methylphenyl)propanamide $$$$ 5946538 Accelrys06182113592D 1 1.00000 0.00000 0 10 11 0 0 0 999 V2000 0.0292 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0.9500 -0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0.8792 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0.0292 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 1.4875 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7708 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5708 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5708 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3708 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 4 1 0 0 0 8 9 1 0 0 0 9 5 2 0 0 0 10 8 1 0 0 0 6 3 2 0 0 0 8 7 2 0 0 0 M END > 5946538 > 1.56 > -1.97 > 0 > 41.6 > 1 > 2 > FREE > MFCD00196765 > 28279-49-4 > 6-bromo-3H-imidazo[4,5-b]pyridine $$$$ 5954366 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 0.7375 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 0.8625 0.0000 N 0 0 3 0 0 0 0 0 0 0.9667 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1.9542 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0375 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 2.6667 1.0958 0.0000 S 0 0 0 0 0 0 0 0 0 -0.5458 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 1.3667 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4333 2.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0833 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8000 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 1 0 0 0 7 4 2 0 0 0 8 5 2 0 0 0 9 2 1 0 0 0 10 8 1 0 0 0 11 5 1 0 0 0 12 8 1 0 0 0 13 11 2 0 0 0 14 13 1 0 0 0 4 6 1 0 0 0 14 12 2 0 0 0 M END > 5954366 > 0.92 > -1.96 > 1 > 33.6 > 1 > 1 > FREE > MFCD01423134 > 58064-57-6 > 5-(2-bromophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione $$$$ 5957528 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 5.3417 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 9.0667 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 8.2417 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 7.8292 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 6.5792 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 6.5792 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 9.4792 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 5.3417 -2.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 4.5167 -3.5375 0.0000 O 0 0 0 0 0 0 0 0 0 5.3292 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 9.4792 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 4.1042 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 8 2 2 0 0 0 9 3 1 0 0 0 10 4 2 0 0 0 11 2 1 0 0 0 12 1 1 0 0 0 13 3 1 0 0 0 14 4 1 0 0 0 15 12 1 0 0 0 16 13 1 0 0 0 17 15 1 0 0 0 8 7 1 0 0 0 M END > 5957528 > 3.13 > -3.67 > 5 > 55.8 > 1 > 4 > FREE > MFCD01873769 > 354531-46-7 > (2E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)acrylic acid $$$$ 5958276 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 8.6500 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 7.8250 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 5.3417 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 7.4167 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 6.1667 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 9.0667 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 6.5875 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3417 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 -4.6042 0.0000 Br 0 0 0 0 0 0 0 0 0 9.0667 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 6.1750 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 4.1125 -3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 3.7000 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 1 0 0 0 4 2 2 0 0 0 5 9 1 0 0 0 6 8 2 0 0 0 7 1 2 0 0 0 8 4 1 0 0 0 9 12 2 0 0 0 10 3 1 0 0 0 11 1 1 0 0 0 12 8 1 0 0 0 13 5 1 0 0 0 14 13 1 0 0 0 3 5 2 0 0 0 M END > 5958276 > 2.93 > -3.18 > 3 > 46.5 > 1 > 3 > FREE > MFCD01848832 > 151539-49-0 > (2E)-3-(3-bromo-4-methoxyphenyl)acrylic acid $$$$ 5959689 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 5.3417 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 6.5917 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 7.4167 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 6.1792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3417 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 6.1792 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 7.8375 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 8.6625 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0792 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 4.9250 -5.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 9.0792 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 4.1042 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 6.5875 -2.4542 0.0000 O 0 0 0 0 0 0 0 0 0 3.6875 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 6.1667 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 8 3 2 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 13 5 1 0 0 0 14 4 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 7 2 2 0 0 0 M END > 5959689 > 2.95 > -3.42 > 4 > 55.8 > 1 > 4 > FREE > MFCD02212375 > 1415601-70-5 > (2E)-3-(5-bromo-2,4-dimethoxyphenyl)acrylic acid $$$$ 5961326 Accelrys06182113592D 1 1.00000 0.00000 0 15 17 0 0 0 999 V2000 -3.0625 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1458 1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5333 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0625 2.6833 0.0000 N 0 0 3 0 0 0 0 0 0 -2.1208 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0000 1.4125 0.0000 S 0 0 0 0 0 0 0 0 0 -0.6125 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1208 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9708 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5708 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0.8542 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2875 2.1708 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 9 7 2 0 0 0 10 4 1 0 0 0 11 13 2 0 0 0 12 6 1 0 0 0 13 9 1 0 0 0 14 8 2 0 0 0 15 11 1 0 0 0 12 10 1 0 0 0 5 3 2 0 0 0 14 11 1 0 0 0 M END > 5961326 > 3.59 > -4.31 > 1 > 17.8 > 0 > 1 > FREE > MFCD00268935 > 35181-52-3 > 6-(4-bromophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole $$$$ 5965837 Accelrys06182113592D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 3.4542 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.9167 4.1167 0.0000 N 0 0 0 0 0 0 0 0 0 4.6167 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 5.8000 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 5.3625 4.0917 0.0000 N 0 0 0 0 0 0 0 0 0 2.5000 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 6.7542 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 8.0167 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 9.2542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 10.4542 2.8708 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2417 4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 2.4917 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 6.7500 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 7.9875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 9.2417 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2417 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 6 2 0 0 0 9 7 1 0 0 0 10 9 2 0 0 0 11 10 1 0 0 0 12 8 1 0 0 0 13 6 1 0 0 0 14 7 2 0 0 0 15 14 1 0 0 0 16 8 1 0 0 0 17 15 2 0 0 0 18 13 2 0 0 0 19 18 1 0 0 0 5 4 1 0 0 0 19 16 2 0 0 0 10 17 1 0 0 0 M END > 5965837 > 4.36 > -4.64 > 2 > 48.9 > 2 > 2 > FREE > MFCD20502997 > 423751-80-8 > 2-[5-(3-bromophenyl)-1H-pyrazol-3-yl]phenol $$$$ 5967408 Accelrys06182113592D 1 1.00000 0.00000 0 18 18 0 0 0 999 V2000 5.7625 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 7.0042 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 7.8375 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 6.5917 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 5.3417 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.7625 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 6.5917 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 8.2500 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 9.0750 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 9.4917 -4.2417 0.0000 O 0 0 0 0 0 0 0 0 0 5.3375 -5.6792 0.0000 Br 0 0 0 0 0 0 0 0 0 9.4917 -5.6750 0.0000 O 0 0 0 0 0 0 0 0 0 4.5167 -4.2375 0.0000 O 0 0 0 0 0 0 0 0 0 7.0042 -2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 4.1042 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5875 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 8 3 2 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 11 6 1 0 0 0 12 9 1 0 0 0 13 5 1 0 0 0 14 4 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 17 16 1 0 0 0 18 15 1 0 0 0 2 7 2 0 0 0 M END > 5967408 > 4.01 > -4.53 > 6 > 55.8 > 1 > 4 > FREE > MFCD02212564 > 423752-65-2 > (2E)-3-(5-bromo-2,4-diethoxyphenyl)acrylic acid $$$$ 5968578 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 5.7542 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 7.0042 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 7.8375 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 6.5875 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 5.3417 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 5.7542 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 8.2500 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5875 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 9.0750 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 9.4917 -3.5375 0.0000 O 0 0 0 0 0 0 0 0 0 7.0042 -2.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 9.4917 -4.9667 0.0000 O 0 0 0 0 0 0 0 0 0 4.5167 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 5.3375 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 4.1042 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 3.2750 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 3 2 0 0 0 8 6 1 0 0 0 9 7 1 0 0 0 10 9 2 0 0 0 11 4 1 0 0 0 12 9 1 0 0 0 13 5 1 0 0 0 14 6 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 17 15 1 0 0 0 2 8 2 0 0 0 M END > 5968578 > 3.36 > -3.87 > 5 > 55.8 > 1 > 4 > FREE > MFCD02212599 > 423753-00-8 > (2E)-3-(2-bromo-4-ethoxy-5-methoxyphenyl)acrylic acid $$$$ 5971672 Accelrys06182113592D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 4.6792 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 4.1167 0.0000 N 0 0 0 0 0 0 0 0 0 5.8417 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 7.0250 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 6.5875 4.0875 0.0000 N 0 0 0 0 0 0 0 0 0 3.7250 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4792 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 7.9750 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 9.2375 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 10.4792 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 11.6875 2.8708 0.0000 Br 0 0 0 0 0 0 0 0 0 7.9667 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 9.2042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 10.4667 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 7 1 0 0 0 11 8 1 0 0 0 12 7 1 0 0 0 13 11 2 0 0 0 14 9 2 0 0 0 15 14 1 0 0 0 16 13 1 0 0 0 17 8 2 0 0 0 18 17 1 0 0 0 19 18 2 0 0 0 20 15 1 0 0 0 5 4 1 0 0 0 15 10 2 0 0 0 13 19 1 0 0 0 M END > 5971672 > 4.86 > -5.17 > 2 > 48.9 > 2 > 2 > FREE > MFCD20502999 > 423753-91-7 > 2-[5-(3-bromophenyl)-1H-pyrazol-3-yl]-5-methylphenol $$$$ 5975138 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 4.9375 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 5.3500 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 8.6625 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 7.8375 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 7.4250 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5917 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 6.1792 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 6.1792 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 9.0792 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 4.9375 -1.8167 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1125 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 4.9292 -4.6917 0.0000 O 0 0 0 0 0 0 0 0 0 9.0792 -4.6917 0.0000 O 0 0 0 0 0 0 0 0 0 4.1000 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 8 2 2 0 0 0 9 3 1 0 0 0 10 4 2 0 0 0 11 2 1 0 0 0 12 1 1 0 0 0 13 3 1 0 0 0 14 4 1 0 0 0 15 13 1 0 0 0 16 12 1 0 0 0 17 15 1 0 0 0 8 7 1 0 0 0 M END > 5975138 > 3.13 > -3.67 > 5 > 55.8 > 1 > 4 > FREE > MFCD02212744 > 423736-20-3 > (2E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)acrylic acid $$$$ 5989176 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 5.3542 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 6.5917 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 7.4250 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 6.1792 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 4.9375 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 7.8417 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 6.1792 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 8.6667 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 9.0792 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 6.5917 -1.8167 0.0000 Br 0 0 0 0 0 0 0 0 0 9.0792 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 4.1042 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 4.9292 -4.6875 0.0000 O 0 0 0 0 0 0 0 0 0 4.1000 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 3 2 0 0 0 8 6 1 0 0 0 9 7 1 0 0 0 10 9 2 0 0 0 11 4 1 0 0 0 12 9 1 0 0 0 13 5 1 0 0 0 14 6 1 0 0 0 15 14 1 0 0 0 16 13 1 0 0 0 17 15 1 0 0 0 2 8 2 0 0 0 M END > 5989176 > 3.36 > -3.87 > 5 > 55.8 > 1 > 4 > FREE > MFCD02213004 > 423747-21-1 > (2E)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)acrylic acid $$$$ 6043582 Accelrys06182113592D 1 1.00000 0.00000 0 18 20 0 0 0 999 V2000 4.9292 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 4.2417 -3.7375 0.0000 N 0 0 0 0 0 0 0 0 0 4.9292 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -3.7417 0.0000 C 0 0 3 0 0 0 0 0 0 2.8542 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1667 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 5.6167 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 5.6042 -4.5292 0.0000 N 0 0 0 0 0 0 0 0 0 2.1667 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 1.4917 -2.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 7.6667 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 6.3167 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 6.3167 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 6.9792 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 4 1 0 0 0 8 5 1 0 0 0 9 7 2 0 0 0 10 3 1 0 0 0 11 6 1 0 0 0 12 8 2 0 0 0 13 9 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 6 1 0 0 0 17 11 1 0 0 0 18 17 1 0 0 0 5 4 2 0 0 0 10 15 1 0 0 0 12 9 1 0 0 0 M END > 6043582 > 2.91 > -2.93 > 3 > 48.0 > 3 > 2 > FREE > MFCD00584022 > 221028-13-3 > 2-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethanol $$$$ 6050358 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 5.1667 2.6708 0.0000 S 0 0 3 0 0 0 0 0 0 2.8250 6.7042 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9458 6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2833 2.6708 0.0000 N 0 0 0 0 0 0 0 0 0 9.2042 5.0042 0.0000 O 0 0 0 0 0 0 0 0 0 1.0500 0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 -8.9667 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 7.5125 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -11.3125 6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2833 10.7417 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 6.7042 0.0000 Br 0 0 0 0 0 0 0 0 0 -8.9667 10.7417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 1 2 0 0 0 7 4 2 0 0 0 8 1 1 0 0 0 9 12 2 0 0 0 10 3 2 0 0 0 11 9 1 0 0 0 12 10 1 0 0 0 9 7 1 0 0 0 M END > 6050358 > 1.04 > -1.92 > 1 > 59.1 > 1 > 3 > FREE > MFCD00739958 > 89466-22-8 > N-(5-bromo-2-pyridinyl)methanesulfonamide $$$$ 6052841 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 -1.6708 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2833 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2833 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4333 -0.6875 0.0000 N 0 0 3 0 0 0 0 0 0 -0.5208 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.9875 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6500 -2.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1333 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5208 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7958 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8125 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 9 2 0 0 0 7 2 1 0 0 0 8 10 1 0 0 0 9 8 1 0 0 0 10 3 2 0 0 0 11 4 1 0 0 0 12 4 1 0 0 0 8 5 2 0 0 0 M END > 6052841 > 2.97 > -3.4 > 2 > 20.3 > 0 > 1 > FREE > MFCD01593654 > 56479-63-1 > 3-bromo-4-(dimethylamino)benzaldehyde $$$$ 6082123 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 5.6625 -3.9250 0.0000 N 0 0 3 0 0 0 0 0 0 5.7542 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 6.9667 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 6.4125 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 6.5625 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.2250 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 7.7875 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 4.2167 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 8.2792 -4.7625 0.0000 O 0 0 0 0 0 0 0 0 0 5.1417 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 2.7875 -2.2875 0.0000 Br 0 0 0 0 0 0 0 0 0 6.5792 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 2.7917 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 12 1 0 0 0 11 3 1 0 0 0 12 9 2 0 0 0 13 11 2 0 0 0 14 2 1 0 0 0 15 10 1 0 0 0 16 4 1 0 0 0 17 8 1 0 0 0 5 3 1 0 0 0 8 10 2 0 0 0 M END > 6082123 > 5.08 > -5.67 > 2 > 22.0 > 0 > 1 > FREE > MFCD02215353 > 347331-84-4 > 1-(4-bromo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde $$$$ 6083304 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -1.8000 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2625 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7833 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2458 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3125 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2125 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2500 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7500 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0.2542 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2833 1.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.8000 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7625 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3458 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 2 1 0 0 0 10 1 1 0 0 0 11 5 2 0 0 0 12 11 1 0 0 0 13 11 1 0 0 0 7 12 2 0 0 0 M END > 6083304 > 1.83 > -2.54 > 3 > 52.3 > 1 > 2 > FREE > MFCD02012260 > 102066-01-3 > 2-(2-bromo-4-methylphenoxy)acetamide $$$$ 6085252 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 3.6917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3417 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.0417 -2.5417 0.0000 N 0 0 0 0 0 0 0 0 0 2.3917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 1.7417 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 1.0917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0.4417 -2.5417 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7417 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 2.3917 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0917 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 4 2 0 0 0 7 2 1 0 0 0 8 7 2 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 11 12 2 0 0 0 12 4 1 0 0 0 13 11 1 0 0 0 14 7 1 0 0 0 9 13 2 0 0 0 M END > 6085252 > 1.92 > -2.71 > 3 > 46.2 > 1 > 2 > FREE > MFCD01001276 > 61579-06-4 > N-(3-bromophenyl)-3-oxobutanamide $$$$ 6092451 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 3.6917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0417 -2.5417 0.0000 N 0 0 0 0 0 0 0 0 0 4.3417 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 2.3917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 1.7417 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9917 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 1.7417 -3.2917 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3917 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 1.0917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 5.6417 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7417 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 1.0917 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 4 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 6 1 0 0 0 10 4 1 0 0 0 11 6 1 0 0 0 12 7 1 0 0 0 13 10 2 0 0 0 14 13 1 0 0 0 11 14 2 0 0 0 M END > 6092451 > 1.04 > -1.96 > 3 > 46.2 > 1 > 2 > FREE > MFCD00466777 > 52700-65-9 > N-(2-bromophenyl)-3-oxobutanamide $$$$ 6101392 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -3.2958 8.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8208 4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0792 8.5875 0.0000 N 0 0 3 0 0 0 0 0 0 4.1667 4.1167 0.0000 O 0 0 0 0 0 0 0 0 0 5.2292 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -11.9000 11.4792 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4708 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 -9.7667 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -14.5167 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0500 12.8292 0.0000 O 0 0 0 0 0 0 0 0 0 -16.0000 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 9.4667 -2.8792 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 4 1 0 0 0 6 3 1 0 0 0 7 2 2 0 0 0 8 7 1 0 0 0 9 3 1 0 0 0 10 9 2 0 0 0 11 1 2 0 0 0 12 6 2 0 0 0 13 5 1 0 0 0 12 10 1 0 0 0 8 5 2 0 0 0 M END > 6101392 > 3.04 > -3.55 > 1 > 48.0 > 0 > 3 > FREE > MFCD01358020 > 551925-55-4 > 1-(5-bromo-2-furoyl)-1H-pyrazole $$$$ 6102025 Accelrys06182113592D 1 1.00000 0.00000 0 24 26 0 0 0 999 V2000 -1.9500 7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2208 7.4375 0.0000 N 0 0 0 0 0 0 0 0 0 2.9667 4.6792 0.0000 C 0 0 3 0 0 0 0 0 0 -6.9542 10.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3125 4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 10.2375 0.0000 O 0 0 0 0 0 0 0 0 0 -10.1875 10.2875 0.0000 C 0 0 0 0 0 0 0 0 0 4.6042 7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 4.6500 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -11.9375 7.4875 0.0000 Br 0 0 0 0 0 0 0 0 0 -5.3000 13.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -11.8042 13.1000 0.0000 C 0 0 0 0 0 0 0 0 0 7.9292 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 10.2667 0.0000 C 0 0 0 0 0 0 0 0 0 7.8292 7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2.9000 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 -6.9167 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.5375 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 4.5375 13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 9.4000 10.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.5375 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -10.2375 15.9500 0.0000 C 0 0 0 0 0 0 0 0 0 7.8292 13.1792 0.0000 C 0 0 0 0 0 0 0 0 0 7.8292 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 3 1 0 0 0 9 3 1 0 0 0 10 7 1 0 0 0 11 4 2 0 0 0 12 7 2 0 0 0 13 9 2 0 0 0 14 8 2 0 0 0 15 8 1 0 0 0 16 9 1 0 0 0 17 11 1 0 0 0 18 13 1 0 0 0 19 14 1 0 0 0 20 15 2 0 0 0 21 16 2 0 0 0 22 17 2 0 0 0 23 20 1 0 0 0 24 21 1 0 0 0 12 22 1 0 0 0 24 18 2 0 0 0 23 19 2 0 0 0 M END > 6102025 > 4.94 > -6.19 > 5 > 29.1 > 1 > 1 > FREE > MFCD01358792 > 349439-57-2 > N-(2-bromophenyl)-3,3-diphenylpropanamide $$$$ 6109875 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -1.3500 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3500 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 -0.3000 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8708 1.0458 0.0000 N 0 0 3 0 0 0 0 0 0 -2.8708 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1125 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5333 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5333 1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0333 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6500 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1125 2.3625 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1125 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 0.6000 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.6500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 7 1 0 0 0 10 5 2 0 0 0 11 6 2 0 0 0 12 3 1 0 0 0 13 9 1 0 0 0 14 4 1 0 0 0 9 8 2 0 0 0 4 6 1 0 0 0 M END > 6109875 > 0.93 > -1.88 > 0 > 72.7 > 1 > 3 > FREE > MFCD01848460 > 10381-75-6 > 8-bromo-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione $$$$ 6110364 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 -2.5708 5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0500 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5625 5.5667 0.0000 N 0 0 0 0 0 0 0 0 0 1.9042 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 8.1875 0.0000 O 0 0 0 0 0 0 0 0 0 -7.0542 8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0292 8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 5.5292 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.4958 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -11.5167 10.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -7.1042 13.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5625 10.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.3875 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0292 13.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -14.5000 10.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0125 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 2 2 0 0 0 10 7 2 0 0 0 11 12 1 0 0 0 12 6 2 0 0 0 13 4 2 0 0 0 14 11 2 0 0 0 15 10 1 0 0 0 16 9 1 0 0 0 17 15 1 0 0 0 18 16 2 0 0 0 13 18 1 0 0 0 10 14 1 0 0 0 M END > 6110364 > 3.82 > -4.68 > 3 > 29.1 > 1 > 1 > FREE > MFCD00442704 > 306745-90-4 > 2-bromo-N-(3-ethylphenyl)benzamide $$$$ 6113245 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -9.1500 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 -8.2792 -0.0167 0.0000 C 0 0 3 0 0 0 0 0 0 -10.8292 -1.5167 0.0000 N 0 0 0 0 0 0 0 0 0 -6.8167 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -8.2792 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 -11.6875 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3292 -2.9875 0.0000 O 0 0 0 0 0 0 0 0 0 -13.4042 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 -14.2500 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 -11.7542 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -10.8500 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -13.4042 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 1 2 0 0 0 8 6 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 11 12 1 0 0 0 12 6 2 0 0 0 13 11 2 0 0 0 5 4 1 0 0 0 13 9 1 0 0 0 M END > 6113245 > 2.64 > -3.2 > 2 > 29.1 > 1 > 1 > FREE > MFCD00029065 > 14372-07-7 > N-(3-bromophenyl)cyclopropanecarboxamide $$$$ 6114463 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 -1.2208 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0458 6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6542 6.4875 0.0000 N 0 0 0 0 0 0 0 0 0 -8.5917 9.6542 0.0000 C 0 0 0 0 0 0 0 0 0 2.3042 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9500 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2208 9.6292 0.0000 O 0 0 0 0 0 0 0 0 0 -12.1917 9.6542 0.0000 C 0 0 0 0 0 0 0 0 0 3.9500 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -14.1292 6.5292 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1292 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5958 -5.7167 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.1292 6.3042 0.0000 O 0 0 0 0 0 0 0 0 0 -6.7542 12.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -13.9875 12.7792 0.0000 C 0 0 0 0 0 0 0 0 0 7.5792 6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -8.5500 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -12.2375 15.9500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 1 2 0 0 0 7 2 2 0 0 0 8 4 1 0 0 0 9 5 2 0 0 0 10 6 1 0 0 0 11 8 1 0 0 0 12 10 2 0 0 0 13 10 1 0 0 0 14 5 1 0 0 0 15 4 2 0 0 0 16 8 2 0 0 0 17 14 1 0 0 0 18 15 1 0 0 0 19 18 2 0 0 0 9 12 1 0 0 0 16 19 1 0 0 0 M END > 6114463 > 3.71 > -4.86 > 3 > 38.3 > 1 > 2 > FREE > MFCD01356367 > 349538-99-4 > N-(2-bromophenyl)-5-chloro-2-methoxybenzamide $$$$ 6122598 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 -2.2208 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0833 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2208 -3.2292 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2208 3.2333 0.0000 N 0 0 0 0 0 0 0 0 0 1.4792 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 -5.9333 1.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.3708 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0833 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 9 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 2 2 0 0 0 9 3 1 0 0 0 4 8 1 0 0 0 M END > 6122598 > 1.04 > -1.46 > 0 > 64.9 > 2 > 1 > FREE > MFCD01692479 > 4635-08-9 > 5-bromo-3,4-pyridinediamine $$$$ 6124551 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 -2.8458 5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8208 5.7542 0.0000 N 0 0 0 0 0 0 0 0 0 -7.3167 8.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -10.2292 8.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 -11.7292 10.8542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2958 8.3042 0.0000 O 0 0 0 0 0 0 0 0 0 -5.8000 10.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6542 3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -10.2292 13.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -11.7542 5.7292 0.0000 F 0 0 0 0 0 0 0 0 0 -7.2792 13.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -11.7792 16.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.8833 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 3.2042 5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3625 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 6.0875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 6.2000 5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 7.6375 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 4 2 0 0 0 7 1 2 0 0 0 8 3 2 0 0 0 9 5 1 0 0 0 10 12 2 0 0 0 11 4 1 0 0 0 12 8 1 0 0 0 13 10 1 0 0 0 14 5 1 0 0 0 15 9 2 0 0 0 16 9 1 0 0 0 17 14 1 0 0 0 18 15 1 0 0 0 19 16 2 0 0 0 20 19 1 0 0 0 20 18 2 0 0 0 6 10 1 0 0 0 M END > 6124551 > 4.29 > -5.32 > 4 > 29.1 > 1 > 1 > FREE > MFCD01359462 > 349431-99-8 > N-(4-bromo-2-fluorophenyl)-2-phenylbutanamide $$$$ 6131131 Accelrys06182113592D 1 1.00000 0.00000 0 9 9 0 0 0 999 V2000 0.7042 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1333 -2.0167 0.0000 S 0 0 0 0 0 0 0 0 0 -0.9708 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0.3875 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6333 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 1.8667 -2.7792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9708 -1.6792 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 4 2 0 0 0 8 4 1 0 0 0 9 3 1 0 0 0 3 6 2 0 0 0 M END > 6131131 > 1.43 > -1.92 > 1 > 43.1 > 1 > 1 > FREE > MFCD01922020 > 76371-66-9 > 5-bromo-2-thiophenecarboxamide $$$$ 6138801 Accelrys06182113592D 1 1.00000 0.00000 0 17 19 0 0 0 999 V2000 -0.1458 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1458 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0.6667 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9500 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6667 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9500 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 -0.7042 0.0000 C 0 0 3 0 0 0 0 0 0 -0.1458 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7625 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9333 2.5833 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7625 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5708 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6500 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5708 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3208 1.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 2 0 0 0 6 4 2 0 0 0 7 3 1 0 0 0 8 1 1 0 0 0 9 7 1 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 12 8 2 0 0 0 13 6 1 0 0 0 14 11 2 0 0 0 15 8 1 0 0 0 16 14 1 0 0 0 17 14 1 0 0 0 6 2 1 0 0 0 9 10 1 0 0 0 16 13 2 0 0 0 M END > 6138801 > 4.02 > -4.76 > 2 > 50.2 > 1 > 3 > FREE > MFCD00807678 > 313241-16-6 > 6-bromo-2-cyclopropylquinoline-4-carboxylic acid $$$$ 6140947 Accelrys06182113592D 1 1.00000 0.00000 0 17 19 0 0 0 999 V2000 6.3042 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 6.3000 1.9708 0.0000 N 0 0 3 0 0 0 0 0 0 6.9542 0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 5.6500 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 6.3042 -0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 6.9667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 6.3000 3.5625 0.0000 O 0 0 0 0 0 0 0 0 0 4.9875 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 4.3292 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 3.6500 1.1333 0.0000 Br 0 0 0 0 0 0 0 0 0 6.9500 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 5.6375 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 6.9500 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 5.6292 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 9 17 1 0 0 0 10 5 2 0 0 0 11 6 1 0 0 0 12 11 2 0 0 0 13 11 1 0 0 0 14 3 1 0 0 0 15 3 1 0 0 0 16 14 1 0 0 0 17 15 1 0 0 0 7 5 1 0 0 0 9 16 1 0 0 0 12 10 1 0 0 0 M END > 6140947 > 2.52 > -3.5 > 1 > 38.2 > 0 > 3 > FREE > MFCD00441044 > 307538-52-9 > 6-bromo-4-morpholin-4-ylquinazoline $$$$ 6154544 Accelrys06182113592D 1 1.00000 0.00000 0 18 20 0 0 0 999 V2000 6.2167 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 6.2167 1.5333 0.0000 N 0 0 3 0 0 0 0 0 0 6.7875 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 6.2042 2.9333 0.0000 N 0 0 3 0 0 0 0 0 0 5.6500 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 6.2167 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 6.8000 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 5.6375 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 6.7875 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 5.0792 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 5.6375 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 6.7875 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.7792 0.8708 0.0000 Br 0 0 0 0 0 0 0 0 0 6.2042 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 14 1 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 10 3 1 0 0 0 11 3 1 0 0 0 12 6 2 0 0 0 13 10 1 0 0 0 14 11 1 0 0 0 15 7 1 0 0 0 16 15 2 0 0 0 17 15 1 0 0 0 18 5 1 0 0 0 8 6 1 0 0 0 5 13 1 0 0 0 12 16 1 0 0 0 M END > 6154544 > 2.08 > -2.21 > 1 > 32.3 > 0 > 3 > FREE > MFCD02166831 > 307538-54-1 > 6-bromo-4-(4-methylpiperazin-1-yl)quinazoline $$$$ 6183322 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 -1.5708 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5708 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0458 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0833 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0458 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0833 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5833 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6125 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5833 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0500 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0500 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5458 -0.1042 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.5833 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 6 1 0 0 0 5 3 2 0 0 0 6 1 2 0 0 0 7 3 1 0 0 0 8 4 2 0 0 0 9 5 1 0 0 0 10 7 2 0 0 0 11 10 1 0 0 0 12 10 1 0 0 0 13 1 1 0 0 0 2 5 1 0 0 0 11 9 2 0 0 0 M END > 6183322 > 2.32 > -2.92 > 0 > 32.9 > 1 > 1 > FREE > MFCD02159765 > 89446-19-5 > 6-bromo-4-methyl-2(1H)-quinolinone $$$$ 6196970 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 -1.6708 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2500 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9958 2.4333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8333 1.9333 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6500 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3125 2.0708 0.0000 S 0 0 0 0 0 0 0 0 0 1.3875 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.1500 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4500 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 1.9875 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 3.0667 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.8500 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2.7500 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 4.4000 -0.8542 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.3333 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 9 1 0 0 0 8 7 1 0 0 0 9 6 1 0 0 0 10 7 2 0 0 0 11 8 2 0 0 0 12 8 1 0 0 0 13 14 1 0 0 0 14 12 2 0 0 0 15 11 1 0 0 0 16 13 1 0 0 0 17 5 1 0 0 0 3 4 1 0 0 0 13 15 2 0 0 0 M END > 6196970 > 1.95 > -3.14 > 4 > 58.6 > 1 > 3 > FREE > MFCD20503000 > 37664-35-0 > 1-(4-bromophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone $$$$ 6230715 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.0042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 1.8792 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 2.7792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5375 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 5.4167 -1.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 4.5375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9208 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 8 2 0 0 0 7 6 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 5 2 0 0 0 12 4 1 0 0 0 9 6 1 0 0 0 M END > 6230715 > 1.55 > -2.19 > 2 > 29.1 > 1 > 1 > FREE > MFCD02577126 > 7713-76-0 > 2-(4-bromophenyl)-N-methylacetamide $$$$ 6235529 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 5.6792 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 5.0292 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 6.3917 -1.8417 0.0000 N 0 0 0 0 0 0 0 0 0 5.0292 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 7.6917 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 8.3417 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3875 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0792 -0.7375 0.0000 Br 0 0 0 0 0 0 0 0 0 7.0375 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 13 1 0 0 0 8 7 2 0 0 0 9 11 1 0 0 0 10 5 1 0 0 0 11 6 2 0 0 0 12 9 1 0 0 0 13 4 1 0 0 0 10 9 2 0 0 0 M END > 6235529 > 2.7 > -3.26 > 3 > 29.1 > 1 > 1 > FREE > MFCD00465196 > 39887-27-9 > N-allyl-4-bromobenzamide $$$$ 6238031 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.6042 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 -3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0.4667 -0.5542 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3167 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0.4625 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2500 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 4.0375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 3 1 1 0 0 0 4 6 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 7 2 0 0 0 9 4 1 0 0 0 10 3 1 0 0 0 11 6 1 0 0 0 12 11 1 0 0 0 13 10 1 0 0 0 4 2 1 0 0 0 M END > 6238031 > 2.45 > -3.08 > 3 > 35.5 > 0 > 3 > FREE > MFCD00156964 > 31558-41-5 > 4-bromo-2,5-dimethoxybenzaldehyde $$$$ 6248865 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 2.1292 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 2.8167 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0.8292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 3.3167 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 2.9417 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 1.4792 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0.1792 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0.8292 0.2958 0.0000 F 0 0 0 0 0 0 0 0 0 0.8292 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4708 -1.9667 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 5 1 0 0 0 8 4 2 0 0 0 9 2 2 0 0 0 10 6 1 0 0 0 11 14 2 0 0 0 12 10 2 0 0 0 13 4 1 0 0 0 14 9 1 0 0 0 15 11 1 0 0 0 6 7 2 0 0 0 8 11 1 0 0 0 M END > 6248865 > 3.81 > -4.42 > 2 > 30.2 > 0 > 2 > FREE > MFCD03199045 > 444284-83-7 > 5-(4-bromo-2-fluorophenyl)-2-furaldehyde $$$$ 6283910 Accelrys06182113592D 1 1.00000 0.00000 0 12 13 0 0 0 999 V2000 -2.6000 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6708 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4333 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 -3.6333 -1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 -4.1000 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 -2.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.8000 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9958 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9958 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 6 1 0 0 0 9 6 2 0 0 0 10 8 2 0 0 0 11 9 1 0 0 0 12 11 2 0 0 0 5 4 1 0 0 0 12 10 1 0 0 0 M END > 6283910 > 2.74 > -3.16 > 1 > 28.7 > 1 > 1 > FREE > MFCD03312923 > 858514-11-1 > 5-bromo-4-phenyl-1H-imidazole $$$$ 6377737 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 7.0375 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 6.8042 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8292 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 6.4292 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 6.0542 -4.2417 0.0000 S 0 0 0 0 0 0 0 0 0 5.1167 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 4.5542 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 3.8417 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 7.2417 -4.8500 0.0000 S 0 0 0 0 0 0 0 0 0 4.7042 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1417 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 6.4375 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 2.5667 -3.8042 0.0000 O 0 0 0 0 0 0 0 0 0 4.2917 -5.7542 0.0000 Br 0 0 0 0 0 0 0 0 0 3.6917 -2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 2.4167 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9792 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 13 2 0 0 0 11 2 2 0 0 0 12 7 2 0 0 0 13 12 1 0 0 0 14 4 2 0 0 0 15 9 1 0 0 0 16 13 1 0 0 0 17 8 1 0 0 0 18 15 1 0 0 0 19 17 1 0 0 0 3 5 1 0 0 0 9 10 1 0 0 0 M END > 6377737 > 2.4 > -3.87 > 3 > 47.6 > 1 > 3 > FREE > MFCD01647948 > 352694-18-9 > (5Z)-5-(5-bromo-2,3-dimethoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one $$$$ 6421315 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 2.1000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3500 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2.7625 -1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 3.1750 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 3.4292 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3167 -1.2417 0.0000 S 0 0 0 0 0 0 0 0 0 4.2167 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.8667 -2.9542 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1417 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 4.8292 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0.8125 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0.6417 1.9833 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7625 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.3625 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0.1917 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 7 2 0 0 0 11 16 1 0 0 0 12 11 1 0 0 0 13 9 2 0 0 0 14 9 1 0 0 0 15 13 1 0 0 0 16 14 2 0 0 0 4 5 2 0 0 0 15 11 2 0 0 0 M END > 6421315 > 4.84 > -5.65 > 3 > 30.2 > 0 > 2 > FREE > MFCD02624402 > 425681-51-2 > 4-bromo-5-[(4-chlorophenyl)thio]-2-furaldehyde $$$$ 6438021 Accelrys06182113592D 1 1.00000 0.00000 0 12 12 0 0 0 999 V2000 1.5250 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9500 2.5500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1042 2.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5375 3.3708 0.0000 O 0 0 0 0 0 0 0 0 0 2.2542 3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 10 2 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 6 4 2 0 0 0 M END > 6438021 > 2.94 > -3.54 > 2 > 26.3 > 0 > 2 > FREE > MFCD02629407 > 161565-36-2 > 3-bromo-5-chloro-4-methoxybenzaldehyde $$$$ 6439485 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 1.5167 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5250 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 2.2292 4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2167 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 1.5250 4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 2.2250 3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9250 2.5458 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 2.9500 4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6083 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 10 1 0 0 0 6 2 2 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 5 2 0 0 0 10 4 1 0 0 0 11 13 2 0 0 0 12 2 1 0 0 0 13 8 1 0 0 0 14 3 1 0 0 0 15 5 1 0 0 0 16 14 1 0 0 0 8 6 1 0 0 0 M END > 6439485 > 1.39 > -2.1 > 5 > 72.8 > 1 > 5 > FREE > MFCD02256512 > 677012-43-0 > (2-bromo-4-formyl-6-methoxyphenoxy)acetic acid $$$$ 6446149 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 1.5292 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 3.3958 0.0000 O 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9625 0.9083 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0917 2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 2.2292 3.8083 0.0000 C 0 0 3 0 0 0 0 0 0 -0.6208 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 8 2 0 0 0 10 4 1 0 0 0 11 5 1 0 0 0 12 7 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 15 12 1 0 0 0 4 2 1 0 0 0 M END > 6446149 > 3.17 > -3.9 > 4 > 35.5 > 0 > 3 > FREE > MFCD02256810 > 56517-33-0 > 2-bromo-4-isopropoxy-5-methoxybenzaldehyde $$$$ 6448216 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.5042 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2167 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9292 2.5333 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0917 2.5458 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5125 3.3708 0.0000 O 0 0 0 0 0 0 0 0 0 2.2250 3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 10 2 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 6 4 2 0 0 0 M END > 6448216 > 3.47 > -4.09 > 3 > 26.3 > 0 > 2 > FREE > MFCD05863698 > 884497-58-9 > 3-bromo-5-chloro-4-ethoxybenzaldehyde $$$$ 6450624 Accelrys06182113592D 1 1.00000 0.00000 0 20 21 0 0 0 999 V2000 1.5042 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 2.2375 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7917 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 1.5125 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9500 2.5833 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0.0875 2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 2.9625 5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 3.6875 6.2917 0.0000 F 0 0 0 0 0 0 0 0 0 1.5292 5.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.2500 6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6333 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 6 2 0 0 0 8 10 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 12 3 1 0 0 0 13 15 2 0 0 0 14 13 1 0 0 0 15 11 1 0 0 0 16 14 1 0 0 0 17 19 2 0 0 0 18 17 1 0 0 0 19 15 1 0 0 0 20 12 1 0 0 0 5 7 1 0 0 0 14 18 2 0 0 0 M END > 6450624 > 4.01 > -5.1 > 5 > 35.5 > 0 > 3 > FREE > MFCD01990233 > 346459-51-6 > 3-bromo-4-[(3-fluorobenzyl)oxy]-5-methoxybenzaldehyde $$$$ 6451701 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.5292 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 3.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0.8042 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 1.5167 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0.0917 2.5708 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 3.8083 0.0000 C 0 0 3 0 0 0 0 0 0 2.9542 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2375 4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 9 2 0 0 0 7 10 1 0 0 0 8 2 1 0 0 0 9 7 1 0 0 0 10 5 2 0 0 0 11 3 1 0 0 0 12 11 1 0 0 0 13 11 1 0 0 0 7 4 2 0 0 0 M END > 6451701 > 3.29 > -3.78 > 3 > 26.3 > 0 > 2 > FREE > MFCD02629653 > 191602-84-3 > 3-bromo-4-isopropoxybenzaldehyde $$$$ 6453242 Accelrys06182113592D 1 1.00000 0.00000 0 11 11 0 0 0 999 V2000 1.5042 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9167 2.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1000 2.5333 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5125 3.3458 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 2 0 0 0 6 5 1 0 0 0 7 10 2 0 0 0 8 3 1 0 0 0 9 2 1 0 0 0 10 6 1 0 0 0 11 1 1 0 0 0 6 4 2 0 0 0 M END > 6453242 > 2.6 > -2.56 > 1 > 37.3 > 1 > 2 > FREE > MFCD04129026 > 1849-76-9 > 3-bromo-5-chloro-4-hydroxybenzaldehyde $$$$ 6459326 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 0.2375 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1083 -1.0625 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7833 -2.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0.9042 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7958 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9375 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9042 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0.2417 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2417 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 2.9167 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0.9167 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 3.5708 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 3 1 0 0 0 7 1 2 0 0 0 8 4 1 0 0 0 9 4 2 0 0 0 10 11 2 0 0 0 11 9 1 0 0 0 12 8 2 0 0 0 13 10 1 0 0 0 10 12 1 0 0 0 5 6 1 0 0 0 M END > 6459326 > 2.28 > -2.9 > 2 > 29.1 > 1 > 1 > FREE > MFCD00740167 > 306745-64-2 > 4-bromo-N-cyclopropylbenzamide $$$$ 6473228 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 1.5167 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 4.3792 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 2.9500 0.9083 0.0000 O 0 0 0 0 0 0 0 0 0 4.3792 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 3.6625 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 5.1000 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0.0917 2.5625 0.0000 Br 0 0 0 0 0 0 0 0 0 5.8167 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 10 1 0 0 0 4 1 2 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 1 1 0 0 0 8 2 2 0 0 0 9 7 2 0 0 0 10 5 1 0 0 0 11 4 1 0 0 0 12 11 2 0 0 0 13 3 1 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 12 8 1 0 0 0 M END > 6473228 > 2.3 > -3.15 > 5 > 52.6 > 0 > 4 > FREE > MFCD02629616 > 24581-99-5 > methyl (4-bromo-2-formylphenoxy)acetate $$$$ 6482465 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.6292 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 4.1000 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 4.9250 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 4.1042 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 6.5792 -3.1417 0.0000 O 0 0 0 0 0 0 0 0 0 5.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 3.6792 -3.8417 0.0000 Br 0 0 0 0 0 0 0 0 0 6.1667 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.8667 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 2.4542 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 9 3 1 0 0 0 10 8 1 0 0 0 11 6 2 0 0 0 12 13 1 0 0 0 13 1 1 0 0 0 8 5 2 0 0 0 M END > 6482465 > 3.05 > -3.55 > 4 > 26.3 > 0 > 2 > FREE > MFCD02604576 > 428487-30-3 > 3-bromo-4-(2-propyn-1-yloxy)benzaldehyde $$$$ 6484056 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 2.2167 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 2.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9500 0.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5042 3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0.0875 2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6250 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3458 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 7 2 0 0 0 10 3 1 0 0 0 11 2 1 0 0 0 12 5 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 6 5 2 0 0 0 M END > 6484056 > 3.02 > -3.82 > 3 > 46.5 > 1 > 3 > FREE > MFCD03923602 > 597545-04-5 > 2-bromo-3-chloro-5-ethoxy-4-hydroxybenzaldehyde $$$$ 6486451 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 1.9292 2.1833 0.0000 N 0 0 3 0 0 0 0 0 0 1.1042 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 3.3917 4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 3.6750 0.0000 F 0 0 0 0 0 0 0 0 0 3.7250 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 3.8792 4.8292 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 6 2 0 0 0 10 3 1 0 0 0 11 10 2 0 0 0 12 14 2 0 0 0 13 7 1 0 0 0 14 9 1 0 0 0 15 2 1 0 0 0 16 4 1 0 0 0 17 12 1 0 0 0 5 3 1 0 0 0 12 8 1 0 0 0 M END > 6486451 > 4.73 > -5.4 > 2 > 22.0 > 0 > 1 > FREE > MFCD02611662 > 428495-37-8 > 1-(4-bromo-2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde $$$$ 6488232 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.2167 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5042 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.9292 2.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9500 0.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5042 3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0.0875 2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0.0875 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 7 2 0 0 0 10 3 1 0 0 0 11 2 1 0 0 0 12 5 1 0 0 0 13 12 1 0 0 0 6 5 2 0 0 0 M END > 6488232 > 2.49 > -3.26 > 2 > 46.5 > 1 > 3 > FREE > MFCD04208551 > 90004-83-4 > 2-bromo-3-chloro-4-hydroxy-5-methoxybenzaldehyde $$$$ 6492205 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 2.2667 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 1.5667 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5750 3.3625 0.0000 O 0 0 0 0 0 0 0 0 0 2.2542 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 1.5417 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 2.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0.8792 4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 1.6125 5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.1750 5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 1.6167 5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.1917 5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0.9125 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 2 2 0 0 0 6 9 2 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 7 1 0 0 0 10 3 1 0 0 0 11 7 2 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 14 12 1 0 0 0 15 13 1 0 0 0 16 14 2 0 0 0 17 16 1 0 0 0 5 11 1 0 0 0 15 17 2 0 0 0 M END > 6492205 > 4.22 > -4.92 > 4 > 26.3 > 0 > 2 > FREE > MFCD02629356 > 69455-12-5 > 4-(benzyloxy)-3-bromobenzaldehyde $$$$ 6494122 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 1.9292 2.1833 0.0000 N 0 0 3 0 0 0 0 0 0 1.1042 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 3.7250 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 4.5417 3.3333 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5667 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 6 2 0 0 0 8 3 1 0 0 0 9 8 2 0 0 0 10 7 1 0 0 0 11 2 1 0 0 0 12 4 1 0 0 0 13 6 1 0 0 0 14 10 1 0 0 0 15 13 2 0 0 0 16 15 1 0 0 0 3 5 1 0 0 0 16 10 2 0 0 0 M END > 6494122 > 4.58 > -5.14 > 2 > 22.0 > 0 > 1 > FREE > MFCD02629487 > 812642-64-1 > 1-(3-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde $$$$ 6498188 Accelrys06182113592D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 1.4167 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 1.0542 -0.1792 0.0000 N 0 0 3 0 0 0 0 0 0 1.6875 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.9875 1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2833 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5708 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4208 2.8208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0167 2.8208 0.0000 O 0 0 0 0 0 0 0 0 0 1.6792 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 12 10 2 0 0 0 13 3 1 0 0 0 14 12 1 0 0 0 15 12 1 0 0 0 16 9 1 0 0 0 17 4 1 0 0 0 18 5 1 0 0 0 19 17 2 0 0 0 20 18 2 0 0 0 5 4 2 0 0 0 20 19 1 0 0 0 11 14 2 0 0 0 M END > 6498188 > 3.99 > -4.45 > 3 > 50.1 > 2 > 2 > FREE > MFCD01464660 > 383902-28-1 > 4-bromo-2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol $$$$ 6499165 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 1.5042 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2125 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 2.2250 4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 2.2292 5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 2.9167 2.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1000 2.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5125 3.3458 0.0000 O 0 0 0 0 0 0 0 0 0 2.2250 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 14 1 0 0 0 5 4 3 0 0 0 6 2 1 0 0 0 7 3 2 0 0 0 8 7 1 0 0 0 9 12 2 0 0 0 10 3 1 0 0 0 11 2 1 0 0 0 12 8 1 0 0 0 13 1 1 0 0 0 14 13 1 0 0 0 8 6 2 0 0 0 M END > 6499165 > 3.54 > -4.22 > 4 > 26.3 > 0 > 2 > FREE > MFCD02611657 > 444059-52-3 > 3-bromo-5-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde $$$$ 6513408 Accelrys06182113592D 1 1.00000 0.00000 0 17 19 0 0 0 999 V2000 2.9917 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 3.0792 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 2.3292 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 2.1917 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7792 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7917 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0.9625 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 5.2250 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0.5500 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 4.5042 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2250 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0.5500 1.6083 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.9417 -2.4667 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 4 1 0 0 0 7 2 1 0 0 0 8 5 1 0 0 0 9 7 1 0 0 0 10 7 2 0 0 0 11 6 2 0 0 0 12 14 2 0 0 0 13 11 1 0 0 0 14 10 1 0 0 0 15 9 2 0 0 0 16 11 1 0 0 0 17 12 1 0 0 0 3 5 1 0 0 0 8 13 2 0 0 0 15 12 1 0 0 0 M END > 6513408 > 5.16 > -5.86 > 1 > 26.0 > 0 > 2 > FREE > MFCD01974201 > 122351-86-4 > 2-(4-bromophenyl)-5-chloro-1,3-benzoxazole $$$$ 6515389 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 1.9292 2.1833 0.0000 N 0 0 3 0 0 0 0 0 0 1.1042 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8500 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 2.0792 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0.8042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0.6167 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 3.6750 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9667 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 3.2417 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7250 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 3.3917 4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 2 1 0 0 0 11 8 1 0 0 0 12 4 1 0 0 0 13 6 2 0 0 0 14 8 2 0 0 0 15 13 1 0 0 0 16 15 2 0 0 0 3 5 1 0 0 0 14 16 1 0 0 0 M END > 6515389 > 4.58 > -5.14 > 2 > 22.0 > 0 > 1 > FREE > MFCD02629486 > 662154-13-4 > 1-(2-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde $$$$ 6518172 Accelrys06182113592D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 4.0292 -1.7792 0.0000 N 0 0 3 0 0 0 0 0 0 3.3000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 4.7417 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 3.3042 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.7500 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0417 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0167 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.3292 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 2.6167 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6250 1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 4.0167 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 1.8625 -4.6875 0.0000 Br 0 0 0 0 0 0 0 0 0 4.7542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0500 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 4.7625 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 1 1 0 0 0 7 3 1 0 0 0 8 6 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 2 2 0 0 0 12 10 2 0 0 0 13 7 2 0 0 0 14 11 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 17 6 1 0 0 0 18 19 1 0 0 0 19 17 2 0 0 0 20 10 1 0 0 0 7 2 1 0 0 0 18 9 2 0 0 0 14 15 2 0 0 0 M END > 6518172 > 4.45 > -5.43 > 2 > 29.5 > 0 > 2 > FREE > MFCD02235322 > 374911-94-1 > 1-[3-(6-bromo-2H-1,3-benzoxazin-3(4H)-yl)phenyl]ethanone $$$$ 6525745 Accelrys06182113592D 1 1.00000 0.00000 0 18 18 0 0 0 999 V2000 1.2042 4.1875 0.0000 N 0 0 0 0 0 0 0 0 0 4.1250 6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 4.4792 7.9625 0.0000 C 0 0 0 0 0 0 0 0 0 5.8375 8.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7792 6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 2.4250 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4250 4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 3.4917 8.9417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7917 7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 4.8417 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 4.8875 0.0000 H 0 0 0 0 0 0 0 0 0 7.2250 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 1 1 0 0 0 8 1 1 0 0 0 9 11 1 0 0 0 10 9 2 0 0 0 11 5 2 0 0 0 12 6 2 0 0 0 13 6 1 0 0 0 14 13 2 0 0 0 15 12 1 0 0 0 16 15 2 0 0 0 17 1 1 0 0 0 14 16 1 0 0 0 3 10 1 0 0 0 M END > 6525745 > 3.53 > -3.22 > 4 > 12.0 > 1 > 1 > HCl > MFCD26959361 > 70251-04-6 > N-benzyl-1-(3-bromophenyl)methanamine hydrochloride $$$$ 6530210 Accelrys06182113592D 1 1.00000 0.00000 0 22 24 0 0 0 999 V2000 1.4167 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 1.0542 -0.1792 0.0000 N 0 0 3 0 0 0 0 0 0 1.6875 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.9875 1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2833 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5708 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4208 2.8208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0167 2.8208 0.0000 O 0 0 0 0 0 0 0 0 0 1.6792 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0958 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9208 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 12 10 2 0 0 0 13 3 1 0 0 0 14 12 1 0 0 0 15 12 1 0 0 0 16 9 1 0 0 0 17 4 1 0 0 0 18 5 1 0 0 0 19 13 1 0 0 0 20 17 2 0 0 0 21 18 2 0 0 0 22 19 1 0 0 0 5 4 2 0 0 0 21 20 1 0 0 0 11 14 2 0 0 0 M END > 6530210 > 5.05 > -5.56 > 5 > 50.1 > 2 > 2 > FREE > MFCD02943223 > 384351-72-8 > 4-bromo-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol $$$$ 6530473 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.0125 1.9125 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5458 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 0.9333 0.0000 N 0 0 3 0 0 0 0 0 0 -1.7625 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8333 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7458 2.5625 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.2833 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 -0.9167 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 3 1 0 0 0 7 4 1 0 0 0 8 2 1 0 0 0 9 10 1 0 0 0 10 6 1 0 0 0 2 4 2 0 0 0 M END > 6530473 > 2.2 > -2.71 > 2 > 17.8 > 0 > 1 > FREE > MFCD02855999 > 108354-41-2 > 4-bromo-1-(2-chloroethyl)-5-methyl-1H-pyrazole $$$$ 6542504 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 1.4375 4.9375 0.0000 N 0 0 0 0 0 0 0 0 0 2.6542 5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 4.7125 8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 3.0125 6.9875 0.0000 C 0 0 0 0 0 0 0 0 0 6.0667 9.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 1.4375 3.5458 0.0000 C 0 0 3 0 0 0 0 0 0 2.3667 9.3375 0.0000 C 0 0 0 0 0 0 0 0 0 3.7167 9.6917 0.0000 C 0 0 0 0 0 0 0 0 0 2.0167 7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 1.0250 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 1.9167 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0.3792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 5.6375 0.0000 H 0 0 0 0 0 0 0 0 0 7.4667 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 5 1 0 0 0 4 3 2 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 1 1 0 0 0 8 10 1 0 0 0 9 8 2 0 0 0 10 5 2 0 0 0 11 7 1 0 0 0 12 7 1 0 0 0 13 11 1 0 0 0 14 12 1 0 0 0 15 13 1 0 0 0 16 1 1 0 0 0 14 15 1 0 0 0 4 9 1 0 0 0 M END > 6542504 > 4.4 > -3.91 > 3 > 12.0 > 1 > 1 > HCl > MFCD07104904 > 1158215-01-0 > N-(3-bromobenzyl)cyclohexanamine hydrochloride $$$$ 6547878 Accelrys06182113592D 1 1.00000 0.00000 0 23 26 0 0 0 999 V2000 3.3000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 4.0292 -1.7792 0.0000 N 0 0 3 0 0 0 0 0 0 3.3042 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 4.7417 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 4.7500 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0167 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 2.5792 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4.0417 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 4.0167 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 4.7542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 3.3250 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 1.1417 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0500 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 3.3292 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 4.7625 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4292 -4.6792 0.0000 Br 0 0 0 0 0 0 0 0 0 4.0625 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 3.3500 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 7 1 0 0 0 6 5 1 0 0 0 7 1 1 0 0 0 8 4 1 0 0 0 9 2 1 0 0 0 10 4 1 0 0 0 11 8 1 0 0 0 12 13 1 0 0 0 13 7 2 0 0 0 14 9 1 0 0 0 15 9 2 0 0 0 16 17 1 0 0 0 17 10 2 0 0 0 18 19 2 0 0 0 19 15 1 0 0 0 20 14 2 0 0 0 21 16 1 0 0 0 22 18 1 0 0 0 23 22 1 0 0 0 8 12 2 0 0 0 2 6 1 0 0 0 16 11 2 0 0 0 20 18 1 0 0 0 M END > 6547878 > 5.87 > -6.91 > 2 > 21.7 > 0 > 2 > FREE > MFCD02242654 > 376374-34-4 > 8-bromo-2-(4-methoxyphenyl)-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine $$$$ 6548114 Accelrys06182113592D 1 1.00000 0.00000 0 10 10 0 0 0 999 V2000 -0.0125 1.9125 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7625 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 0.9333 0.0000 N 0 0 3 0 0 0 0 0 0 -0.8333 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5458 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7458 2.5625 0.0000 Br 0 0 0 0 0 0 0 0 0 0.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7458 3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 1.7875 -0.9167 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 4 1 0 0 0 9 10 1 0 0 0 10 7 1 0 0 0 2 5 2 0 0 0 M END > 6548114 > 2.2 > -2.71 > 2 > 17.8 > 0 > 1 > FREE > MFCD02855998 > 108354-38-7 > 4-bromo-1-(2-chloroethyl)-3-methyl-1H-pyrazole $$$$ 6558694 Accelrys06182113592D 1 1.00000 0.00000 0 18 20 0 0 0 999 V2000 3.2875 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 2.5667 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 3.2875 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 2.5625 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 1.8417 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 1.8500 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5625 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 4.7167 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 5.4292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 6.1417 -0.1542 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1292 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 1.1292 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.7167 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 5.4292 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0.4167 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 4 2 0 0 0 9 7 2 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 5 2 0 0 0 13 6 2 0 0 0 14 7 1 0 0 0 15 14 2 0 0 0 16 15 1 0 0 0 17 12 1 0 0 0 18 13 1 0 0 0 5 6 1 0 0 0 16 10 2 0 0 0 17 18 2 0 0 0 M END > 6558694 > 3.42 > -4.32 > 1 > 43.1 > 0 > 3 > FREE > MFCD01974195 > 53463-67-5 > 2-(3-bromophenyl)-4H-3,1-benzoxazin-4-one $$$$ 6563261 Accelrys06182113592D 1 1.00000 0.00000 0 21 23 0 0 0 999 V2000 1.4167 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 2.2542 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 1.0542 -0.1792 0.0000 N 0 0 3 0 0 0 0 0 0 1.6875 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0.9875 1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2833 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0.1375 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2708 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5708 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0.2167 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1333 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4208 2.8208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0167 2.8208 0.0000 O 0 0 0 0 0 0 0 0 0 1.6792 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0958 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 3.1542 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 6 1 0 0 0 9 7 2 0 0 0 10 7 1 0 0 0 11 9 1 0 0 0 12 10 2 0 0 0 13 3 1 0 0 0 14 12 1 0 0 0 15 12 1 0 0 0 16 9 1 0 0 0 17 4 1 0 0 0 18 5 1 0 0 0 19 13 1 0 0 0 20 17 2 0 0 0 21 18 2 0 0 0 4 5 2 0 0 0 20 21 1 0 0 0 14 11 2 0 0 0 M END > 6563261 > 4.52 > -5.01 > 4 > 50.1 > 2 > 2 > FREE > MFCD02921656 > 364748-24-3 > 4-bromo-2-{[(1-ethyl-1H-benzimidazol-2-yl)amino]methyl}phenol $$$$ 6589948 Accelrys06182113592D 1 1.00000 0.00000 0 14 14 0 0 0 999 V2000 3.6375 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 3.6375 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 4.8500 2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 7.2750 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 2.4167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2125 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 1.2125 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 7.2750 4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 6.0625 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 4.8500 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 8.4875 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 2.4167 4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 10 1 0 0 0 6 2 1 0 0 0 7 3 2 0 0 0 8 7 1 0 0 0 9 5 2 0 0 0 10 4 1 0 0 0 11 2 1 0 0 0 12 5 1 0 0 0 13 3 1 0 0 0 14 8 1 0 0 0 8 6 2 0 0 0 M END > 6589948 > 3.12 > -3.36 > 3 > 46.5 > 1 > 3 > FREE > MFCD02628398 > 38206-98-3 > (2-bromo-4,6-dimethylphenoxy)acetic acid $$$$ 6599056 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 3.6917 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.1667 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 3.1667 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 3.6917 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.1750 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 2.6500 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1292 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 4.2125 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 4.7292 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 2.1292 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 -1.5417 0.0000 Br 0 0 0 0 0 0 0 0 0 4.7292 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 2 0 0 0 4 2 2 0 0 0 5 1 1 0 0 0 6 7 1 0 0 0 7 1 2 0 0 0 8 2 1 0 0 0 9 5 2 0 0 0 10 4 1 0 0 0 11 8 2 0 0 0 12 5 1 0 0 0 13 6 1 0 0 0 14 11 1 0 0 0 15 11 1 0 0 0 16 12 1 0 0 0 4 3 1 0 0 0 14 10 2 0 0 0 M END > 6599056 > 3.42 > -4.18 > 2 > 59.4 > 1 > 4 > FREE > MFCD03013652 > 66416-74-8 > methyl 6-bromo-2-hydroxyquinoline-4-carboxylate $$$$ 6608061 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -4.4833 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1958 5.9667 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1958 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0625 2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 2.3667 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 11.5000 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -1.9417 0.0000 Br 0 0 0 0 0 0 0 0 0 9.2167 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 9.2167 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6500 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 4.6500 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 -11.3542 5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 3 1 0 0 0 6 8 2 0 0 0 7 6 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 5 2 0 0 0 12 4 1 0 0 0 13 12 1 0 0 0 9 6 1 0 0 0 M END > 6608061 > 2.08 > -2.74 > 3 > 29.1 > 1 > 1 > FREE > MFCD02860731 > 223555-90-6 > 2-(4-bromophenyl)-N-ethylacetamide $$$$ 6617565 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 -0.7000 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2958 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5500 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1833 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0208 0.7833 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.2208 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6708 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4833 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0500 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 1.1167 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 1.4500 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 10 1 0 0 0 7 6 1 0 0 0 8 5 2 0 0 0 9 5 1 0 0 0 10 9 2 0 0 0 11 8 1 0 0 0 12 2 1 0 0 0 13 2 1 0 0 0 11 6 2 0 0 0 M END > 6617565 > 1.83 > -2.53 > 2 > 20.3 > 0 > 1 > FREE > MFCD02860725 > 19715-80-1 > 2-(4-bromophenyl)-N,N-dimethylacetamide $$$$ 6625984 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 1.9167 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 1.5167 -1.9792 0.0000 N 0 3 0 0 0 0 0 0 0 1.4917 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 1.8917 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7417 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0.6792 -1.9917 0.0000 O 0 5 0 0 0 0 0 0 0 1.9292 -2.6917 0.0000 O 0 0 0 0 0 0 0 0 0 2.7167 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1417 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 4.3917 -1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0.6542 -0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 1.4792 0.8958 0.0000 Br 0 0 0 0 0 0 0 0 0 3.9667 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 2 2 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 13 2 0 0 0 11 3 1 0 0 0 12 4 1 0 0 0 13 9 1 0 0 0 4 8 1 0 0 0 M CHG 2 2 1 6 -1 M END > 6625984 > 2.13 > -2.82 > 1 > 80.4 > 1 > 4 > FREE > MFCD02629362 > 98555-49-8 > 3-bromo-4-hydroxy-5-nitrobenzaldehyde $$$$ 6634179 Accelrys06182113592D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 4.1542 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 6.8375 -4.2750 0.0000 S 0 0 0 0 0 0 0 0 0 7.5667 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 6.7542 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 7.9417 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 6.1125 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 7.4417 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 5.4542 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8125 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2.8500 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5042 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 7.8667 -5.1167 0.0000 Br 0 0 0 0 0 0 0 0 0 4.8125 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8500 -4.2792 0.0000 O 0 0 0 0 0 0 0 0 0 2.2042 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2042 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 2.8500 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 8 5 2 0 0 0 9 10 1 0 0 0 10 1 1 0 0 0 11 4 1 0 0 0 12 4 1 0 0 0 13 15 1 0 0 0 14 3 1 0 0 0 15 10 2 0 0 0 16 11 1 0 0 0 17 19 2 0 0 0 18 11 2 0 0 0 19 12 1 0 0 0 13 12 2 0 0 0 17 18 1 0 0 0 6 3 2 0 0 0 M END > 6634179 > 4.92 > -5.24 > 2 > 33.1 > 1 > 2 > FREE > MFCD01929801 > 1818235-97-0 > 2-[(E)-2-(5-bromo-2-thienyl)vinyl]quinolin-8-ol $$$$ 6634325 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 7.1875 -2.9750 0.0000 S 0 0 0 0 0 0 0 0 0 5.8542 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 6.1000 -3.7542 0.0000 N 0 0 0 0 0 0 0 0 0 6.9250 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 6.5250 -1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 4.6167 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 7.4042 -4.4292 0.0000 S 0 0 0 0 0 0 0 0 0 3.0542 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 4.1750 -5.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5042 -2.1792 0.0000 O 0 0 0 0 0 0 0 0 0 7.0667 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 2 2 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 4 1 0 0 0 12 8 1 0 0 0 13 10 2 0 0 0 14 13 1 0 0 0 15 13 1 0 0 0 16 8 1 0 0 0 17 11 1 0 0 0 18 16 1 0 0 0 2 3 1 0 0 0 12 14 2 0 0 0 M END > 6634325 > 2.76 > -4.06 > 3 > 38.7 > 0 > 3 > FREE > MFCD02377355 > 430459-57-7 > (4Z)-4-(5-bromo-2-methoxybenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one $$$$ 6634537 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.5042 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.2250 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 2.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 3.8667 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 -0.7792 0.0000 Br 0 0 0 0 0 0 0 0 0 4.5167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 5.1667 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0.5542 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 9 2 0 0 0 6 5 1 0 0 0 7 4 1 0 0 0 8 4 2 0 0 0 9 8 1 0 0 0 10 7 2 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 5 1 0 0 0 M END > 6634537 > 1.94 > -2.63 > 3 > 38.3 > 1 > 2 > FREE > MFCD03138731 > 104703-38-0 > N-(4-bromophenyl)-2-methoxyacetamide $$$$ 6634987 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 0.8542 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1.6292 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2333 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 2.3792 -0.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6000 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 1.6292 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 3.1292 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9708 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 2.3792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.1375 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 2 0 0 0 5 3 2 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 7 1 0 0 0 9 2 1 0 0 0 10 4 1 0 0 0 11 8 1 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 13 10 2 0 0 0 M END > 6634987 > 1.06 > -1.88 > 3 > 38.3 > 1 > 2 > FREE > MFCD03138775 > 430450-95-6 > N-(2-bromophenyl)-2-methoxyacetamide $$$$ 6635930 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 8.1375 -13.1125 0.0000 C 0 0 0 0 0 0 0 0 0 9.8042 -11.5417 0.0000 N 0 0 0 0 0 0 0 0 0 11.8375 -10.4667 0.0000 C 0 0 0 0 0 0 0 0 0 9.2750 -15.1167 0.0000 O 0 0 0 0 0 0 0 0 0 13.7917 -11.6917 0.0000 C 0 0 0 0 0 0 0 0 0 5.9125 -13.7500 0.0000 C 0 0 3 0 0 0 0 0 0 13.7125 -13.9917 0.0000 Br 0 0 0 0 0 0 0 0 0 11.9167 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 15.8250 -10.6042 0.0000 C 0 0 0 0 0 0 0 0 0 4.2417 -12.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.3542 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 13.9542 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 15.9042 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 2 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 3 2 0 0 0 9 5 2 0 0 0 10 6 1 0 0 0 11 6 1 0 0 0 12 8 1 0 0 0 13 12 2 0 0 0 9 13 1 0 0 0 M END > 6635930 > 2.24 > -2.88 > 2 > 29.1 > 1 > 1 > FREE > MFCD01217025 > 430458-62-1 > N-(2-bromophenyl)-2-methylpropanamide $$$$ 6636244 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 7.1875 -2.9750 0.0000 S 0 0 0 0 0 0 0 0 0 6.1000 -3.7542 0.0000 N 0 0 0 0 0 0 0 0 0 5.8542 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 6.9250 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 6.5167 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 6.5250 -1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 4.4542 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 7.4042 -4.4292 0.0000 S 0 0 0 0 0 0 0 0 0 4.6167 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 4.1750 -5.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0542 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 3.6667 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 3.2167 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 5 2 0 0 0 8 6 1 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 13 14 1 0 0 0 14 8 2 0 0 0 15 13 2 0 0 0 16 9 1 0 0 0 3 2 1 0 0 0 11 15 1 0 0 0 M END > 6636244 > 2.7 > -3.79 > 2 > 29.4 > 0 > 2 > FREE > MFCD02377267 > 430458-93-8 > (4Z)-4-(3-bromobenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one $$$$ 6636382 Accelrys06182113592D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 4.2792 -3.8542 0.0000 N 0 0 0 0 0 0 0 0 0 3.6250 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 6.2292 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 5.5792 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 6.8792 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 3.6250 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 7.5292 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 4.2792 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 7.5250 -2.7292 0.0000 Br 0 0 0 0 0 0 0 0 0 4.9292 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -4.6042 0.0000 O 0 0 0 0 0 0 0 0 0 2.3167 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 2.3167 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 6.8792 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 8.1792 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 8.1792 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 7.5292 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 2 1 0 0 0 9 5 2 0 0 0 10 12 1 0 0 0 11 9 1 0 0 0 12 6 2 0 0 0 13 7 1 0 0 0 14 16 2 0 0 0 15 7 2 0 0 0 16 8 1 0 0 0 17 5 1 0 0 0 18 9 1 0 0 0 19 20 1 0 0 0 20 17 2 0 0 0 10 8 2 0 0 0 14 15 1 0 0 0 19 18 2 0 0 0 M END > 6636382 > 5.23 > -5.47 > 2 > 33.1 > 1 > 2 > FREE > MFCD02376212 > 430460-55-2 > 2-[(E)-2-(2-bromophenyl)vinyl]quinolin-8-ol $$$$ 6637255 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 3.7042 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 5.1292 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.1292 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 3.7042 -4.3542 0.0000 O 0 0 0 0 0 0 0 0 0 5.8417 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 -0.6417 0.0000 Br 0 0 0 0 0 0 0 0 0 2.9875 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2750 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 6.5542 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 5.8417 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 6.5542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.5542 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 1 1 0 0 0 9 8 1 0 0 0 10 11 2 0 0 0 11 3 1 0 0 0 12 10 1 0 0 0 13 9 1 0 0 0 12 6 2 0 0 0 M END > 6637255 > 1.94 > -2.63 > 3 > 38.3 > 1 > 2 > FREE > MFCD03139019 > 430463-83-5 > N-(3-bromophenyl)-2-methoxyacetamide $$$$ 6637322 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 7.7042 -2.9042 0.0000 S 0 0 0 0 0 0 0 0 0 6.6167 -3.6792 0.0000 N 0 0 0 0 0 0 0 0 0 6.3667 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 7.4417 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 7.0375 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 5.5875 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 7.0417 -1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 4.1875 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 3.7375 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 7.9250 -4.3542 0.0000 S 0 0 0 0 0 0 0 0 0 4.5167 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7917 -3.2042 0.0000 Br 0 0 0 0 0 0 0 0 0 5.1375 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 3.1167 -4.8125 0.0000 O 0 0 0 0 0 0 0 0 0 7.5792 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 3.2875 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 10 1 0 0 0 8 6 1 0 0 0 9 5 2 0 0 0 10 8 2 0 0 0 11 13 1 0 0 0 12 4 1 0 0 0 13 15 2 0 0 0 14 7 1 0 0 0 15 8 1 0 0 0 16 11 1 0 0 0 17 12 1 0 0 0 18 16 1 0 0 0 3 2 1 0 0 0 7 11 2 0 0 0 M END > 6637322 > 2.52 > -3.87 > 3 > 38.7 > 0 > 3 > FREE > MFCD02377460 > 430464-08-7 > (4Z)-4-(3-bromo-4-methoxybenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one $$$$ 6637368 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 3.9125 -2.8167 0.0000 N 0 0 0 0 0 0 0 0 0 4.7292 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 4.4292 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 3.7250 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 5.0542 -3.5042 0.0000 S 0 0 0 0 0 0 0 0 0 4.4917 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 5.2417 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 5.1625 -2.0417 0.0000 N 0 0 0 0 0 0 0 0 0 5.3042 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 2.9667 -3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 5.9167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 6.0625 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 6.6625 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 4.6292 -6.5042 0.0000 Br 0 0 0 0 0 0 0 0 0 6.7292 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 7.3417 -4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 7.2750 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 7.9542 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 2 2 0 0 0 9 7 2 0 0 0 10 4 2 0 0 0 11 7 1 0 0 0 12 9 1 0 0 0 13 11 2 0 0 0 14 9 1 0 0 0 15 13 1 0 0 0 16 13 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 3 5 1 0 0 0 12 15 2 0 0 0 M END > 6637368 > 2.41 > -3.64 > 3 > 62.2 > 2 > 3 > FREE > MFCD02377548 > 430464-20-3 > (5Z)-5-(2-bromo-5-ethoxybenzylidene)-2-imino-1,3-thiazolidin-4-one $$$$ 6637436 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 7.5375 -3.1542 0.0000 S 0 0 0 0 0 0 0 0 0 6.4500 -3.9375 0.0000 N 0 0 0 0 0 0 0 0 0 6.2042 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 7.2750 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 6.8667 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 5.4167 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 6.8750 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 7.7542 -4.6125 0.0000 S 0 0 0 0 0 0 0 0 0 4.8042 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 3.5667 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2.9542 -5.0792 0.0000 Br 0 0 0 0 0 0 0 0 0 4.0167 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 4.9667 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 4.3542 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 3.4042 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 7.4167 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 1 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 5 2 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 14 1 0 0 0 11 10 1 0 0 0 12 9 2 0 0 0 13 9 1 0 0 0 14 13 2 0 0 0 15 12 1 0 0 0 16 8 1 0 0 0 3 2 1 0 0 0 15 10 2 0 0 0 M END > 6637436 > 2.7 > -3.79 > 2 > 29.4 > 0 > 2 > FREE > MFCD02377309 > 430464-36-1 > (4Z)-4-(4-bromobenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one $$$$ 6641225 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 -0.7958 4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1625 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4.0042 3.9583 0.0000 O 0 0 0 0 0 0 0 0 0 5.0292 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3708 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -7.7542 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 1.1792 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0125 12.3167 0.0000 O 0 0 0 0 0 0 0 0 0 -9.8667 12.0000 0.0000 C 0 0 3 0 0 0 0 0 0 9.0875 -2.7542 0.0000 Br 0 0 0 0 0 0 0 0 0 -12.1542 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0542 14.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -13.8667 9.8792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 2 2 0 0 0 9 6 1 0 0 0 10 4 1 0 0 0 11 9 1 0 0 0 12 9 1 0 0 0 13 9 1 0 0 0 7 4 2 0 0 0 M END > 6641225 > 2.34 > -2.99 > 2 > 42.2 > 1 > 2 > FREE > MFCD00625618 > 356562-19-1 > 5-bromo-N-(tert-butyl)-2-furamide $$$$ 6642094 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 10.7500 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 12.0667 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 10.5750 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 9.0792 -8.7792 0.0000 C 0 0 0 0 0 0 0 0 0 9.3667 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 8.3375 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 13.3792 -6.9917 0.0000 N 0 0 3 0 0 0 0 0 0 12.0792 -4.7125 0.0000 O 0 0 0 0 0 0 0 0 0 8.4500 -10.1542 0.0000 Br 0 0 0 0 0 0 0 0 0 14.7042 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 13.3625 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 14.6542 -9.2750 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -7.0375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 1 2 0 0 0 6 5 1 0 0 0 7 2 1 0 0 0 8 2 2 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 11 7 1 0 0 0 12 11 1 0 0 0 13 10 1 0 0 0 6 4 2 0 0 0 M END > 6642094 > 1.78 > -2.52 > 3 > 33.4 > 0 > 2 > FREE > MFCD00460313 > 57785-35-0 > 5-bromo-N,N-diethyl-2-furamide $$$$ 6654402 Accelrys06182113592D 1 1.00000 0.00000 0 13 14 0 0 0 999 V2000 0.9292 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0.9292 -0.5875 0.0000 C 0 0 3 0 0 0 0 0 0 1.3875 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6125 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 1.6875 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3708 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 1.6000 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.6125 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1333 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1333 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 1 2 0 0 0 8 6 1 0 0 0 9 8 1 0 0 0 10 6 2 0 0 0 11 8 2 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 4 5 1 0 0 0 13 11 1 0 0 0 M END > 6654402 > 1.76 > -2.45 > 2 > 29.1 > 1 > 1 > FREE > MFCD02602205 > 444151-72-8 > N-(2-bromophenyl)cyclopropanecarboxamide $$$$ 6702454 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 2.8417 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 2.8625 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 1.2458 0.0000 C 0 0 3 0 0 0 0 0 0 2.4292 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 2.0292 1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 3.6667 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 1.6042 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 1.5917 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 2.6833 0.0000 O 0 0 0 0 0 0 0 0 0 1.1792 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1792 -2.3292 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1042 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 5 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 4 2 0 0 0 8 1 1 0 0 0 9 2 1 0 0 0 10 8 2 0 0 0 11 6 2 0 0 0 12 4 1 0 0 0 13 11 1 0 0 0 14 11 1 0 0 0 15 5 1 0 0 0 9 13 2 0 0 0 M END > 6702454 > 2.5 > -2.93 > 4 > 63.6 > 1 > 4 > FREE > MFCD04083026 > 171347-47-0 > 2-(4-bromo-2-formylphenoxy)propanoic acid $$$$ 6725612 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 2.7417 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 3.2250 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9625 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 1.2542 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 4.0542 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0.5292 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2292 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 4.4542 -0.1917 0.0000 O 0 0 0 0 0 0 0 0 0 1.2667 -2.6125 0.0000 Br 0 0 0 0 0 0 0 0 0 4.4750 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2083 -0.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 2 1 0 0 0 8 6 2 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 11 7 2 0 0 0 12 6 1 0 0 0 13 7 1 0 0 0 14 10 1 0 0 0 5 4 1 0 0 0 9 10 2 0 0 0 M END > 6725612 > 4.12 > -4.73 > 1 > 50.4 > 1 > 3 > FREE > MFCD04208738 > 190775-65-6 > 7-bromo-5-chloro-1-benzofuran-2-carboxylic acid $$$$ 6734075 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 2.8292 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 2.4292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 1.5917 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 1.1667 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4042 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 2.8417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 3.6542 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 3.2542 -3.3917 0.0000 O 0 0 0 0 0 0 0 0 0 3.2500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 1.1917 -1.2750 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1667 1.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.0167 -2.6792 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 8 2 0 0 0 6 1 2 0 0 0 7 11 1 0 0 0 8 6 1 0 0 0 9 1 1 0 0 0 10 7 2 0 0 0 11 4 1 0 0 0 12 9 2 0 0 0 13 3 1 0 0 0 14 8 1 0 0 0 15 7 1 0 0 0 5 3 1 0 0 0 M END > 6734075 > 2.46 > -3.05 > 4 > 63.6 > 1 > 4 > FREE > MFCD04083028 > 590395-61-2 > (2-bromo-4-chloro-6-formylphenoxy)acetic acid $$$$ 6745535 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 2.7417 -1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 3.2167 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.9667 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 1.9542 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2.7292 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4.0417 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 1.2625 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0.5417 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2375 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0.5250 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 4.4500 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 4.4667 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 1.2792 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1958 -0.1500 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0000 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 7 2 0 0 0 9 4 1 0 0 0 10 8 1 0 0 0 11 6 2 0 0 0 12 6 1 0 0 0 13 7 1 0 0 0 14 10 1 0 0 0 15 13 1 0 0 0 5 4 1 0 0 0 9 10 2 0 0 0 M END > 6745535 > 3.45 > -4.12 > 2 > 59.7 > 1 > 4 > FREE > MFCD04352513 > 20037-37-0 > 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid $$$$ 6749751 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 1.9375 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.2167 -2.7250 0.0000 N 0 0 3 0 0 0 0 0 0 1.9375 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6500 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2083 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 3.3667 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.2250 -1.0750 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3667 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 4.0792 -1.0667 0.0000 N 0 0 0 0 0 0 0 0 0 1.2292 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0.5125 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2000 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 3 1 0 0 0 5 1 1 0 0 0 6 13 1 0 0 0 7 9 1 0 0 0 8 3 1 0 0 0 9 5 2 0 0 0 10 7 1 0 0 0 11 2 1 0 0 0 12 2 1 0 0 0 13 12 1 0 0 0 14 11 1 0 0 0 4 7 2 0 0 0 14 6 1 0 0 0 M END > 6749751 > 1.93 > -2.72 > 1 > 38.5 > 1 > 1 > FREE > MFCD02081966 > 347324-26-9 > (3-bromo-4-morpholin-4-ylphenyl)amine $$$$ 6750243 Accelrys06182113592D 1 1.00000 0.00000 0 15 15 0 0 0 999 V2000 1.6917 -1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0.4417 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2.5167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2.9167 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.3000 0.0000 C 0 0 3 0 0 0 0 0 0 3.7417 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3833 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 2.9417 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 5.4292 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 4.1792 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 0.1458 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0042 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 3.7667 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 3 1 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 4 1 0 0 0 7 2 2 0 0 0 8 3 1 0 0 0 9 12 2 0 0 0 10 14 1 0 0 0 11 4 1 0 0 0 12 10 1 0 0 0 13 2 1 0 0 0 14 8 2 0 0 0 15 5 1 0 0 0 10 6 2 0 0 0 M END > 6750243 > 2.27 > -2.73 > 4 > 63.6 > 1 > 4 > FREE > MFCD05625234 > 812642-67-4 > 2-(2-bromo-4-formylphenoxy)propanoic acid $$$$ 6755508 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 1.9292 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1875 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 3.0125 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 3.2667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 1.1500 0.3583 0.0000 S 0 0 0 0 0 0 0 0 0 4.0542 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 1.6917 -1.3417 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5375 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 4.6625 -0.1917 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6958 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2500 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0.7125 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8583 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0917 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3083 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 6 1 0 0 0 10 7 2 0 0 0 11 15 1 0 0 0 12 9 2 0 0 0 13 9 1 0 0 0 14 12 1 0 0 0 15 13 2 0 0 0 16 11 1 0 0 0 4 5 2 0 0 0 14 11 2 0 0 0 M END > 6755508 > 4.62 > -5.31 > 3 > 30.2 > 0 > 2 > FREE > MFCD03762927 > 597545-05-6 > 4-bromo-5-[(4-methylphenyl)thio]-2-furaldehyde $$$$ 6763869 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 2.6000 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6250 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0.9542 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 3.8750 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 1.3542 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 3.4250 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 4.2875 -1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 3.0417 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 3.8542 -0.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0.9667 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0.9375 1.2250 0.0000 Br 0 0 0 0 0 0 0 0 0 4.3000 -3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 1.3917 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 8 2 0 0 0 6 1 2 0 0 0 7 11 1 0 0 0 8 6 1 0 0 0 9 1 1 0 0 0 10 7 2 0 0 0 11 4 1 0 0 0 12 9 2 0 0 0 13 3 1 0 0 0 14 8 1 0 0 0 15 7 1 0 0 0 16 13 1 0 0 0 5 3 1 0 0 0 M END > 6763869 > 1.62 > -2.3 > 5 > 72.8 > 1 > 5 > FREE > MFCD04083027 > 20037-38-1 > (4-bromo-2-formyl-6-methoxyphenoxy)acetic acid $$$$ 6791247 Accelrys06182113592D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 0.4875 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3125 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 1.2667 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0208 2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0.9292 2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2125 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 2.1917 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9708 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4667 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 2.8542 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3458 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9833 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 4.0667 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2458 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8458 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.8000 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 3.4000 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8625 -0.2875 0.0000 Br 0 0 0 0 0 0 0 0 0 5.0000 0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 2 0 0 0 5 3 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 6 2 0 0 0 9 7 2 0 0 0 10 7 1 0 0 0 11 6 1 0 0 0 12 14 1 0 0 0 13 16 1 0 0 0 14 11 2 0 0 0 15 8 1 0 0 0 16 10 2 0 0 0 17 9 1 0 0 0 18 12 1 0 0 0 19 13 1 0 0 0 4 5 1 0 0 0 17 13 2 0 0 0 12 15 2 0 0 0 M END > 6791247 > 4.15 > -4.47 > 2 > 59.2 > 1 > 4 > FREE > MFCD03705955 > 422536-00-3 > 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenol $$$$ 6791496 Accelrys06182113592D 1 1.00000 0.00000 0 21 22 0 0 0 999 V2000 8.5292 -2.4500 0.0000 N 0 0 0 0 0 0 0 0 0 7.7542 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 9.2250 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 4.2500 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 9.9292 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 7.7417 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 4.2417 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 7.0542 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 9.9417 -1.6417 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5375 -1.2250 0.0000 C 0 0 3 0 0 0 0 0 0 5.6542 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 9.2167 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 10.6292 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 2.8167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5417 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 9.9167 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 10.6167 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 7 2 0 0 0 5 3 1 0 0 0 6 2 2 0 0 0 7 15 1 0 0 0 8 14 2 0 0 0 9 10 1 0 0 0 10 2 1 0 0 0 11 9 1 0 0 0 12 5 1 0 0 0 13 4 1 0 0 0 14 11 1 0 0 0 15 11 2 0 0 0 16 3 2 0 0 0 17 5 2 0 0 0 18 13 1 0 0 0 19 13 1 0 0 0 20 16 1 0 0 0 21 20 2 0 0 0 21 17 1 0 0 0 4 8 1 0 0 0 M END > 6791496 > 4.34 > -5.45 > 5 > 38.3 > 1 > 2 > FREE > MFCD03143314 > 431995-26-5 > N-(2-bromophenyl)-2-(4-isopropylphenoxy)acetamide $$$$ 6795887 Accelrys06182113592D 1 1.00000 0.00000 0 22 23 0 0 0 999 V2000 8.5292 -2.4500 0.0000 N 0 0 0 0 0 0 0 0 0 9.2792 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 10.0417 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 10.8000 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 4.2500 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7417 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 9.2667 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 4.2417 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 10.7917 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 7.0542 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 5.6500 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 3.5375 -1.2250 0.0000 C 0 0 3 0 0 0 0 0 0 10.0167 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 11.5500 -4.2417 0.0000 Br 0 0 0 0 0 0 0 0 0 10.0500 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 3.5417 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 4 2 0 0 0 6 10 1 0 0 0 7 3 2 0 0 0 8 2 2 0 0 0 9 17 1 0 0 0 10 18 2 0 0 0 11 13 1 0 0 0 12 16 2 0 0 0 13 3 1 0 0 0 14 11 1 0 0 0 15 6 1 0 0 0 16 8 1 0 0 0 17 14 2 0 0 0 18 14 1 0 0 0 19 12 1 0 0 0 20 4 1 0 0 0 21 15 1 0 0 0 22 15 1 0 0 0 5 12 1 0 0 0 9 6 2 0 0 0 M END > 6795887 > 5.07 > -6.18 > 5 > 38.3 > 1 > 2 > FREE > MFCD03143456 > 432496-28-1 > N-(4-bromo-2-methylphenyl)-2-(4-isopropylphenoxy)acetamide $$$$ 6796747 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 -2.7500 1.9125 0.0000 N 0 3 0 0 0 0 0 0 0 1.4375 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0.9667 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8333 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2000 2.7083 0.0000 O 0 5 0 0 0 0 0 0 0 -0.4458 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2125 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0.0375 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 2.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3667 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 1.4042 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0.9375 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 3 10 2 0 0 0 4 11 1 0 0 0 5 1 1 0 0 0 6 5 2 0 0 0 7 1 1 0 0 0 8 6 1 0 0 0 9 1 2 0 0 0 10 8 1 0 0 0 11 8 2 0 0 0 12 3 1 0 0 0 13 2 1 0 0 0 14 4 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 2 3 1 0 0 0 M CHG 2 1 1 7 -1 M END > 6796747 > 2.74 > -4.03 > 3 > 72.6 > 1 > 4 > FREE > MFCD03143477 > 432496-77-0 > 2-bromo-6-ethoxy-4-[(E)-2-nitrovinyl]phenol $$$$ 6801729 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 6.3375 2.1958 0.0000 N 0 0 3 0 0 0 0 0 0 4.2125 5.8292 0.0000 O 0 0 0 0 0 0 0 0 0 2.8042 5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 7.0167 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 6.3167 4.6292 0.0000 C 0 0 3 0 0 0 0 0 0 4.9167 4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2.7917 8.2542 0.0000 Br 0 0 0 0 0 0 0 0 0 7.0167 5.8292 0.0000 O 0 0 0 0 0 0 0 0 0 6.9042 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 4.9292 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 2.1042 4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 4.7042 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 5.9167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 1 1 0 0 0 11 1 1 0 0 0 12 3 1 0 0 0 13 4 1 0 0 0 14 11 1 0 0 0 15 10 1 0 0 0 16 17 1 0 0 0 17 12 2 0 0 0 15 14 1 0 0 0 13 16 2 0 0 0 M END > 6801729 > 2.75 > -2.73 > 5 > 32.7 > 1 > 3 > FREE > MFCD03706127 > 3680-41-9 > 1-(2-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol $$$$ 6809891 Accelrys06182113592D 1 1.00000 0.00000 0 17 17 0 0 0 999 V2000 -2.7500 1.9125 0.0000 N 0 3 0 0 0 0 0 0 0 -1.8333 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 1.4375 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3708 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0.9667 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0.9542 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4458 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2000 2.7083 0.0000 O 0 5 0 0 0 0 0 0 0 -3.2125 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0.0375 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 1.4292 2.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 2.3667 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 1.4042 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3708 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0.9375 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 6 2 0 0 0 4 2 2 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 4 1 0 0 0 8 1 1 0 0 0 9 1 2 0 0 0 10 7 1 0 0 0 11 7 2 0 0 0 12 5 1 0 0 0 13 3 1 0 0 0 14 6 1 0 0 0 15 2 1 0 0 0 16 14 1 0 0 0 17 16 1 0 0 0 5 3 1 0 0 0 M CHG 2 1 1 8 -1 M END > 6809891 > 3.04 > -4.39 > 3 > 72.6 > 1 > 4 > FREE > MFCD01461653 > 312510-61-5 > 2-bromo-6-ethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]phenol $$$$ 6827740 Accelrys06182113592D 1 1.00000 0.00000 0 22 25 0 0 0 999 V2000 3.1750 -2.0292 0.0000 N 0 0 3 0 0 0 0 0 0 3.7125 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.6125 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 3.2292 -0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 4.4792 -1.7042 0.0000 S 0 0 0 0 0 0 0 0 0 2.4292 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 5.0042 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 5.8292 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 6.2417 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 6.2417 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 7.0667 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 7.0750 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 -4.5625 0.0000 F 0 0 0 0 0 0 0 0 0 7.4875 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 7.4917 -1.6917 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6625 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0.9750 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 5 2 2 0 0 0 6 2 1 0 0 0 7 1 1 0 0 0 8 4 2 0 0 0 9 7 1 0 0 0 10 8 1 0 0 0 11 3 2 0 0 0 12 10 2 0 0 0 13 10 1 0 0 0 14 12 1 0 0 0 15 13 2 0 0 0 16 12 1 0 0 0 17 15 1 0 0 0 18 15 1 0 0 0 19 7 2 0 0 0 20 9 2 0 0 0 21 19 1 0 0 0 22 21 2 0 0 0 5 9 1 0 0 0 4 6 1 0 0 0 20 22 1 0 0 0 14 17 2 0 0 0 M END > 6827740 > 3.71 > -5.1 > 1 > 34.4 > 0 > 2 > FREE > MFCD02071609 > 292169-72-3 > (2Z)-2-(5-bromo-2-fluorobenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one $$$$ 6829708 Accelrys06182113592D 1 1.00000 0.00000 0 22 23 0 0 0 999 V2000 8.5292 -2.4500 0.0000 N 0 0 0 0 0 0 0 0 0 9.2792 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 10.0417 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 7.7542 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 10.8000 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 4.2500 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 7.7417 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 9.2667 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 4.2417 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9542 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 10.7917 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 6.3500 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 7.0542 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 10.0500 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 5.6500 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 3.5375 -1.2250 0.0000 C 0 0 3 0 0 0 0 0 0 10.0167 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 11.5500 -4.2417 0.0000 Br 0 0 0 0 0 0 0 0 0 3.5417 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 3 2 0 0 0 6 9 2 0 0 0 7 4 2 0 0 0 8 2 2 0 0 0 9 19 1 0 0 0 10 18 2 0 0 0 11 17 2 0 0 0 12 13 1 0 0 0 13 4 1 0 0 0 14 3 1 0 0 0 15 12 1 0 0 0 16 6 1 0 0 0 17 8 1 0 0 0 18 15 1 0 0 0 19 15 2 0 0 0 20 11 1 0 0 0 21 16 1 0 0 0 22 16 1 0 0 0 5 11 1 0 0 0 6 10 1 0 0 0 M END > 6829708 > 4.86 > -6.02 > 5 > 38.3 > 1 > 2 > FREE > MFCD03144277 > 432526-49-3 > N-(4-bromo-2-fluorophenyl)-2-(4-isopropylphenoxy)acetamide $$$$ 6833296 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 8.3875 1.2208 0.0000 N 0 0 3 0 0 0 0 0 0 4.2000 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 2.8000 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 6.2917 2.4458 0.0000 C 0 0 3 0 0 0 0 0 0 4.9000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2.7875 6.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 6.9917 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 9.1667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.1375 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 10.4917 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 10.4917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 11.2167 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 4 1 0 0 0 9 6 1 0 0 0 10 1 1 0 0 0 11 1 1 0 0 0 12 3 1 0 0 0 13 4 1 0 0 0 14 11 1 0 0 0 15 10 1 0 0 0 16 12 2 0 0 0 17 16 1 0 0 0 18 14 1 0 0 0 18 15 1 0 0 0 17 13 2 0 0 0 M END > 6833296 > 3.31 > -3.31 > 5 > 32.7 > 1 > 3 > FREE > MFCD03670777 > 100794-31-8 > 1-(2-bromophenoxy)-3-piperidin-1-ylpropan-2-ol $$$$ 6838519 Accelrys06182113592D 1 1.00000 0.00000 0 20 19 0 0 0 999 V2000 2.7167 2.4458 0.0000 N 0 0 3 0 0 0 0 0 0 2.0500 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2.7667 7.2792 0.0000 O 0 0 0 0 0 0 0 0 0 2.0875 8.5167 0.0000 C 0 0 0 0 0 0 0 0 0 2.7917 9.7292 0.0000 C 0 0 0 0 0 0 0 0 0 4.1167 2.4458 0.0000 C 0 0 3 0 0 0 0 0 0 2.0000 1.2458 0.0000 C 0 0 3 0 0 0 0 0 0 2.7417 4.8792 0.0000 C 0 0 3 0 0 0 0 0 0 2.0667 6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 4.1917 9.7167 0.0000 Br 0 0 0 0 0 0 0 0 0 4.1417 4.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0.6917 8.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1167 10.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0.6042 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 2.6792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.8167 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 9.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 10.9542 0.0000 C 0 0 0 0 0 0 0 0 0 6.2042 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 9 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 6 1 1 0 0 0 7 1 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 5 1 0 0 0 11 8 1 0 0 0 12 4 1 0 0 0 13 5 1 0 0 0 14 7 1 0 0 0 15 6 1 0 0 0 16 7 1 0 0 0 17 6 1 0 0 0 18 12 2 0 0 0 19 18 1 0 0 0 13 19 2 0 0 0 M END > 6838519 > 3.78 > -3.83 > 7 > 32.7 > 1 > 3 > HCl > MFCD05983763 > 3575-60-8 > 1-(2-bromophenoxy)-3-(diisopropylamino)-2-propanol hydrochloride $$$$ 6843233 Accelrys06182113592D 1 1.00000 0.00000 0 17 18 0 0 0 999 V2000 5.0625 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.2375 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 5.3167 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 3.9875 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 3.7542 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 6.3667 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 4.6500 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 6.1042 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 6.8542 -3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 2.9292 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 4.0875 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 6.7042 -2.0125 0.0000 O 0 0 0 0 0 0 0 0 0 3.6042 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.4417 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 2.2917 -4.8417 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 2 1 0 0 0 7 5 1 0 0 0 8 3 1 0 0 0 9 3 2 0 0 0 10 7 2 0 0 0 11 6 2 0 0 0 12 6 1 0 0 0 13 15 1 0 0 0 14 7 1 0 0 0 15 12 2 0 0 0 16 11 1 0 0 0 17 13 1 0 0 0 4 8 1 0 0 0 13 16 2 0 0 0 M END > 6843233 > 2.62 > -3.2 > 3 > 54.4 > 1 > 3 > FREE > MFCD03763148 > 780813-06-1 > [2-(4-bromophenyl)-5-oxocyclopent-1-en-1-yl]acetic acid $$$$ 6871492 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 8.3875 1.2208 0.0000 N 0 0 3 0 0 0 0 0 0 4.2000 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 2.8000 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 6.9917 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 11.2167 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 6.2917 2.4458 0.0000 C 0 0 3 0 0 0 0 0 0 4.9000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2.7875 6.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 6.9917 3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 9.1375 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 9.1667 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 10.4917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 10.4917 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2.1000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 1 1 0 0 0 6 13 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 11 1 1 0 0 0 12 1 1 0 0 0 13 12 1 0 0 0 14 11 1 0 0 0 15 3 1 0 0 0 16 4 1 0 0 0 17 18 1 0 0 0 18 15 2 0 0 0 6 14 1 0 0 0 16 17 2 0 0 0 M END > 6871492 > 2.1 > -2.29 > 5 > 41.9 > 1 > 4 > FREE > MFCD03237525 > 3575-62-0 > 1-(2-bromophenoxy)-3-morpholin-4-ylpropan-2-ol $$$$ 6873395 Accelrys06182113592D 1 1.00000 0.00000 0 14 15 0 0 0 999 V2000 -1.4333 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 0.9500 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4333 -0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8000 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5833 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5833 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7958 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1833 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0.4667 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4500 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1500 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 1.1042 2.0208 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.4500 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 6 2 0 0 0 6 3 1 0 0 0 7 2 2 0 0 0 8 4 2 0 0 0 9 4 1 0 0 0 10 11 1 0 0 0 11 9 2 0 0 0 12 8 1 0 0 0 13 10 1 0 0 0 14 5 1 0 0 0 7 5 1 0 0 0 10 12 2 0 0 0 M END > 6873395 > 3.28 > -3.83 > 1 > 46.0 > 1 > 3 > FREE > MFCD00601648 > 111336-11-9 > 2-(4-bromophenyl)pyrimidin-5-ol $$$$ 6941570 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 -1.1333 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3333 0.9125 0.0000 N 0 0 3 0 0 0 0 0 0 -0.8458 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0333 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0.4500 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0.1042 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7833 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.3792 1.2708 0.0000 S 0 0 0 0 0 0 0 0 0 -2.1833 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6833 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3208 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1000 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8458 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6333 2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2833 -1.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 3 1 0 0 0 7 4 2 0 0 0 8 5 2 0 0 0 9 4 1 0 0 0 10 7 1 0 0 0 11 2 1 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 14 7 1 0 0 0 15 12 1 0 0 0 5 6 1 0 0 0 13 10 2 0 0 0 M END > 6941570 > 0.35 > -1.01 > 1 > 53.8 > 2 > 2 > FREE > MFCD02320158 > 406184-39-2 > 5-(5-bromo-2-hydroxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione $$$$ 6942567 Accelrys06182113592D 1 1.00000 0.00000 0 16 17 0 0 0 999 V2000 3.5625 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 4.0417 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 2.7792 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 3.5625 -1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 3.8417 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 2.0542 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 1.3292 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 3.2792 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0.6167 -1.2292 0.0000 Br 0 0 0 0 0 0 0 0 0 4.6417 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 4.8792 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0.6167 0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0.6167 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 1 1 0 0 0 7 2 2 0 0 0 8 4 2 0 0 0 9 10 2 0 0 0 10 7 1 0 0 0 11 6 2 0 0 0 12 9 1 0 0 0 13 6 1 0 0 0 14 3 1 0 0 0 15 10 1 0 0 0 16 15 1 0 0 0 5 4 1 0 0 0 9 8 1 0 0 0 M END > 6942567 > 3.42 > -4.2 > 2 > 59.7 > 1 > 4 > FREE > MFCD00454307 > 299198-69-9 > 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylic acid $$$$ 6943612 Accelrys06182113592D 1 1.00000 0.00000 0 19 20 0 0 0 999 V2000 3.0792 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 2.6667 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 3.9042 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 1.8542 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8500 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.4417 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0.2042 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 3.0792 -1.0500 0.0000 Br 0 0 0 0 0 0 0 0 0 0.6167 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 4.3167 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 5.1417 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.0750 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 6.3667 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 5.5500 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 6.7875 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 6.3750 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 2 2 0 0 0 6 3 1 0 0 0 7 6 2 0 0 0 8 13 1 0 0 0 9 11 2 0 0 0 10 2 1 0 0 0 11 7 1 0 0 0 12 4 1 0 0 0 13 12 1 0 0 0 14 3 1 0 0 0 15 8 2 0 0 0 16 13 2 0 0 0 17 14 1 0 0 0 18 19 2 0 0 0 19 16 1 0 0 0 5 7 1 0 0 0 15 18 1 0 0 0 M END > 6943612 > 2.37 > -2.27 > 5 > 48.4 > 0 > 4 > FREE > MFCD03030299 > 433330-10-0 > 3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde $$$$ 6954052 Accelrys06182113592D 1 1.00000 0.00000 0 18 19 0 0 0 999 V2000 1.8042 -1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 1.5542 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.8875 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 2.6292 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 2.2250 -2.8042 0.0000 S 0 0 0 0 0 0 0 0 0 6.0750 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 3.6042 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 5.6667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 4.4292 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 4.8375 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 -2.7292 0.0000 O 0 0 0 0 0 0 0 0 0 3.0417 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 6.0792 -1.3042 0.0000 Br 0 0 0 0 0 0 0 0 0 6.9042 -2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 6.0667 -4.1625 0.0000 O 0 0 0 0 0 0 0 0 0 6.8917 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 4 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 9 2 0 0 0 7 3 2 0 0 0 8 11 2 0 0 0 9 12 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 12 10 2 0 0 0 13 2 2 0 0 0 14 4 2 0 0 0 15 8 1 0 0 0 16 6 1 0 0 0 17 9 1 0 0 0 18 17 1 0 0 0 5 3 1 0 0 0 6 8 1 0 0 0 M END > 6954052 > 1.7 > -3.06 > 2 > 75.6 > 2 > 4 > FREE > MFCD02108942 > 58215-62-6 > (5E)-5-(3-bromo-4-hydroxy-5-methoxybenzylidene)-1,3-thiazolidine-2,4-dione $$$$ 6971690 Accelrys06182113592D 1 1.00000 0.00000 0 15 16 0 0 0 999 V2000 -0.9083 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1958 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0.5167 -7.2167 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9083 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1875 -8.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0.5250 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6208 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2000 -5.9792 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6208 -8.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3333 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3333 -8.0542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0458 -6.8167 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2167 -4.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0.5125 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0.5042 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 1 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 7 1 2 0 0 0 8 2 1 0 0 0 9 4 2 0 0 0 10 7 1 0 0 0 11 10 2 0 0 0 12 10 1 0 0 0 13 15 1 0 0 0 14 8 1 0 0 0 15 14 1 0 0 0 11 9 1 0 0 0 3 6 1 0 0 0 M END > 6971690 > 2.02 > -2.88 > 3 > 58.0 > 2 > 3 > FREE > MFCD02968328 > 99057-99-5 > 2-[(6-bromoquinazolin-4-yl)amino]ethanol $$$$ 6978784 Accelrys06182113592D 1 1.00000 0.00000 0 20 22 0 0 0 999 V2000 3.1792 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 2.3917 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 1.3167 0.1958 0.0000 N 0 0 3 0 0 0 0 0 0 1.0625 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 2.1417 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 3.5625 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 1.7292 -1.0667 0.0000 S 0 0 0 0 0 0 0 0 0 4.2667 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 4.3000 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 4.6875 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0.3417 -0.9917 0.0000 S 0 0 0 0 0 0 0 0 0 2.5542 0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 4.6500 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 3.2125 -2.1167 0.0000 O 0 0 0 0 0 0 0 0 0 5.4917 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 5.4542 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 5.8792 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 5.8542 1.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0042 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 5 1 0 0 0 4 7 1 0 0 0 5 2 1 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 1 1 0 0 0 9 6 1 0 0 0 10 8 2 0 0 0 11 4 2 0 0 0 12 5 2 0 0 0 13 8 1 0 0 0 14 6 2 0 0 0 15 10 1 0 0 0 16 3 1 0 0 0 17 13 2 0 0 0 18 17 1 0 0 0 19 17 1 0 0 0 20 16 1 0 0 0 9 10 1 0 0 0 3 4 1 0 0 0 15 18 2 0 0 0 M END > 6978784 > 2.74 > -4.24 > 1 > 49.4 > 1 > 2 > FREE > MFCD01929141 > 354560-89-7 > (3Z)-5-bromo-3-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one $$$$ 6985842 Accelrys06182113592D 1 1.00000 0.00000 0 13 13 0 0 0 999 V2000 2.4750 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 5.0667 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 3.1250 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 5.0667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 4.4167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 2.4750 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 4.4167 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 3.7750 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 0.2208 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8250 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 5.7167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.1750 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 3 1 1 0 0 0 4 8 2 0 0 0 5 3 1 0 0 0 6 5 1 0 0 0 7 1 2 0 0 0 8 9 1 0 0 0 9 5 2 0 0 0 10 4 1 0 0 0 11 1 1 0 0 0 12 2 1 0 0 0 13 11 1 0 0 0 4 2 1 0 0 0 M END > 6985842 > 3.31 > -3.79 > 2 > 29.1 > 1 > 1 > FREE > MFCD00995244 > 64890-68-2 > N-(4-bromo-3-methylphenyl)propanamide $$$$ 7002591 Accelrys06182113592D 1 1.00000 0.00000 0 17 16 0 0 0 999 V2000 -2.4958 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4958 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0708 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0708 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 -2.1375 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.6458 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6458 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 0.4000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8208 -1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0.3875 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8333 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9625 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8208 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0208 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6625 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0167 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6667 -2.2542 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 1 1 0 0 0 6 3 2 0 0 0 7 6 1 0 0 0 8 11 1 0 0 0 9 2 1 0 0 0 10 15 1 0 0 0 11 13 1 0 0 0 12 8 1 0 0 0 13 9 1 0 0 0 14 6 1 0 0 0 15 12 1 0 0 0 16 10 1 0 0 0 4 7 2 0 0 0 M END > 7002591 > 2.99 > -2.85 > 7 > 30.5 > 1 > 3 > HCl > MFCD13186592 > 1609406-95-2 > [2-(2-bromo-4-methylphenoxy)ethyl](2-methoxyethyl)amine hydrochloride $$$$ 7003040 Accelrys06182113592D 1 1.00000 0.00000 0 21 22 0 0 0 999 V2000 5.1667 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 3.2250 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0958 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.5625 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 3.8667 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 5.1625 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7375 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0.5667 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 5.8250 0.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8667 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0833 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3833 1.8583 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0958 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 5.8125 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 2 1 0 0 0 8 14 1 0 0 0 9 1 1 0 0 0 10 5 1 0 0 0 11 3 2 0 0 0 12 6 1 0 0 0 13 9 2 0 0 0 14 3 1 0 0 0 15 18 1 0 0 0 16 1 1 0 0 0 17 13 1 0 0 0 18 12 2 0 0 0 19 15 1 0 0 0 20 5 1 0 0 0 21 9 1 0 0 0 17 7 2 0 0 0 15 10 2 0 0 0 M END > 7003040 > 5.65 > -6.71 > 4 > 38.3 > 1 > 2 > FREE > MFCD03708510 > 434303-68-1 > 2-(4-bromo-2-methylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide $$$$ 7003842 Accelrys06182113592D 1 1.00000 0.00000 0 19 21 0 0 0 999 V2000 2.9625 -1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 3.4417 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 3.4417 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 3.4417 -0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 4.2292 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 4.2292 -1.2042 0.0000 C 0 0 3 0 0 0 0 0 0 2.7292 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 4.1625 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 6.3750 -0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 2.7292 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 4.1625 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 3.4417 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 4.8875 -4.7750 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0042 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 5.6542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 4.9417 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 6.3667 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 5.6542 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 4 1 0 0 0 7 3 2 0 0 0 8 6 1 0 0 0 9 3 1 0 0 0 10 16 1 0 0 0 11 7 1 0 0 0 12 9 2 0 0 0 13 12 1 0 0 0 14 12 1 0 0 0 15 7 1 0 0 0 16 8 2 0 0 0 17 8 1 0 0 0 18 19 1 0 0 0 19 17 2 0 0 0 6 5 1 0 0 0 13 11 2 0 0 0 18 10 2 0 0 0 M END > 7003842 > 2.59 > -1.86 > 2 > 57.5 > 2 > 3 > FREE > MFCD01082642 > 370074-36-5 > 4-bromo-2-(5-pyridin-3-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol $$$$ 7004585 Accelrys06182113592D 1 1.00000 0.00000 0 21 22 0 0 0 999 V2000 3.2250 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 3.8667 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2.5042 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 4.5167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0958 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0.5625 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 1.2042 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 5.1667 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7375 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 3.8667 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0.5667 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 1.8542 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7333 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 5.1625 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5125 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0833 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3833 1.8583 0.0000 Br 0 0 0 0 0 0 0 0 0 5.8125 -0.7792 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.5250 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0958 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 8 4 2 0 0 0 9 5 1 0 0 0 10 3 2 0 0 0 11 2 2 0 0 0 12 6 1 0 0 0 13 3 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 17 12 2 0 0 0 18 14 1 0 0 0 19 15 1 0 0 0 20 4 1 0 0 0 21 5 1 0 0 0 15 8 1 0 0 0 14 9 2 0 0 0 M END > 7004585 > 5.0 > -6.16 > 4 > 38.3 > 1 > 2 > FREE > MFCD03708746 > 434305-75-6 > 2-(4-bromo-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)acetamide $$$$ 7005222 Accelrys06182113592D 1 1.00000 0.00000 0 16 16 0 0 0 999 V2000 -0.1000 1.4458 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0625 0.7833 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0833 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4208 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9625 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5458 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9625 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5000 -2.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5667 -2.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.2833 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2708 -0.6792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2708 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1000 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1000 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5458 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 1 2 0 0 0 4 1 1 0 0 0 5 4 2 0 0 0 6 8 2 0 0 0 7 6 1 0 0 0 8 12 1 0 0 0 9 7 1 0 0 0 11 2 1 0 0 0 12 13 1 0 0 0 13 11 1 0 0 0 14 16 2 0 0 0 15 14 1 0 0 0 16 8 1 0 0 0 2 5 1 0 0 0 7 15 2 0 0 0 M END > 7005222 > 2.76 > -3.5 > 4 > 27.0 > 0 > 2 > HCl > MFCD13186358 > 915920-40-0 > 1-[2-(3-bromophenoxy)ethyl]-1H-imidazole hydrochloride $$$$