7 7 0 0 0 0 0 0 0 0 1 V2000 0.6737 -0.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -0.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 0.9215 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 1 0 3 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005241 > ALDRICH > 278238 > 4-Bromo-3-methylpyrazole > 161 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8675 -0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -0.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.9150 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 1 0 3 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005242 > ALDRICH > B64407 > 4-Bromo-3,5-dimethylpyrazole > 175.03 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.2252 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 -0.6178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 1.3641 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -1.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 6 1 0 2 5 1 0 7 6 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005431 > ALDRICH > 283452 > 4-Bromo-2-thiophenecarboxaldehyde > 191.05 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 1 8 1 0 6 9 1 0 2 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006092 > ALDRICH > 205206 > 2-Amino-5-bromo-6-methyl-4-pyrimidinol > 204.02 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006117 > ALDRICH > 219142 > 5-Bromopyrimidine > 158.98 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -3.2089 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 2.0575 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 1 15 1 0 10 16 1 0 12 17 1 0 17 18 1 0 17 19 1 0 18 20 1 0 19 21 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006255 > ALDRICH > 180017 > 2-(5-Bromo-2-pyridylazo)-5-(diethylamino)phenol > 349.23 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006323 > ALDRICH > 122858 > 2-Amino-5-bromopyridine > 173.01 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006767 > ALDRICH > 124133 > 3-Bromoquinoline > 208.05 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006904 > ALDRICH > B70202 > 4-Bromoisoquinoline > 208.05 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0709 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.2365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 0.4135 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 1.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 7 1 0 7 5 2 0 5 1 1 0 1 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009783 > ALDRICH > 228435 > 5-Bromonicotinic acid > 202.01 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012341 > ALDRICH > 303526 > 2-Amino-5-bromopyrimidine > 174 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 5.2250 -6.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -7.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -5.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 7 3 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012828 > ALDRICH > B80429 > 4-Bromopyridine hydrochloride > 194.46 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.9871 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 1.1447 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023009 > ALDRICH > 494976 > 3-Bromothianaphthene > 213.09 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -3.2694 2.7679 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023473 > ALDRICH > 658448 > 5-Bromo-2-hydroxy-3-nitropyridine > 218.99 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 1 8 1 0 4 9 1 0 7 10 1 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038016 > ALDRICH > 457418 > 5-Bromo-2,4-dimethoxypyrimidine > 219.04 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 2 4 2 0 3 5 1 0 5 6 1 0 1 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 1 1 0 8 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040366 > DiscoveryCPR > CPV0366 > ETHYL 5-BROMONICOTINATE, 97% > 230.06 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1848 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -0.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 2.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 2.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 1.2272 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040944 > DiscoveryCPR > CPV0944 > 3-BROMO-4-PYRIDINECARBOXYLIC ACID > 202.007 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.4092 0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.9688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.7333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 0.9688 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.7425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 5 6 1 0 1 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041440 > DiscoveryCPR > CPV1440 > 3-BROMO-2,5-DICHLOROTHIOPHENE, 97% > 231.928 $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 -1.0247 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.9904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.9232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 0.9904 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 3 6 1 0 4 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043883 > ALDRICH > 512389 > 3-Bromo-2-chlorothiophene > 197.48 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 3.0388 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 0.5645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.0344 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -1.2323 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047379 > ALDRICH > 684635 > 5-Bromo-4,6-dichloropyrimidine > 227.87 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4139 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4139 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0729 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 1 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -8.6705 5.8710 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047441 > ALDRICH > 376884 > 2-Amino-5-bromo-3-nitropyridine > 218.01 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3027 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.6170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -0.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 1.3662 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 1 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052291 > DiscoveryCPR > CPW2291 > 3-BROMOTHIOPHENE-2-CARBOXYLIC ACID > 207.05 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.6893 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -0.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 1.3798 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 4 6 1 0 0 0 3 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052532 > ALDRICH > 647667 > 4-Bromo-1,3,5-trimethylpyrazole > 189.05 $$$$ 8 8 0 0 0 1 V2000 0.0138 0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 1.1552 -0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1621 -0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0.0138 2.1103 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7069 -1.5241 0.0000 N 0 0 0 0 0 0 0 0 0 2.5241 0.2759 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7138 -1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5276 0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 5 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052553 > DiscoveryCPR > CPW2553 > 3-AMINO-4-BROMO-5-METHYLISOXAZOLE > 177.001 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.6697 -3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -3.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -4.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -4.7355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -4.2484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -4.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -2.8036 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -3.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -3.7167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00053023 > DiscoveryCPR > CPW3023 > 5-AMINO-4-BROMO-3-METHYLPYRAZOLE HYDROBROMIDE > 256.928 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.5450 -5.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 -6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -7.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9717 -6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9717 -5.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -4.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -5.4458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6955 -7.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 4 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00056025 > ALDRICH > 150649 > 5-Bromocytosine > 190 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7708 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -0.4641 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5146 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 2.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 1.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 1.4800 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 7 8 2 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 5 1 2 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 4 6 1 0 0 0 0 9 13 1 0 0 0 0 2 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067937 > DiscoveryCPR > CPX7937 > 3-(4-BROMO-1-METHYL-1H-PYRAZOL-3-YL)ANILINE > 252.114 $$$$ 13 14 0 0 0 0 1 V2000 0.0174 -2.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -1.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -1.3331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -0.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -0.9206 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 2 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067992 > DiscoveryCPR > CPX7992 > 4-BROMO-3-PHENYL-1H-PYRAZOL-5-AMINE > 238.087 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8005 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -0.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -0.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -0.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 1.3770 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 -1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 3 6 1 0 2 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068157 > DiscoveryCPR > CPX8157 > 3-AMINO-4-BROMO-2-METHYLPYRAZOLE > 176.016 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.3832 0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -0.9688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 0.9688 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 1 6 1 0 5 7 1 0 7 8 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 7 8 M SBL 1 1 7 M SMT 1 CN M SBV 1 7 -6.0898 3.2288 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068173 > DiscoveryCPR > CPX8173 > 3-BROMOTHIOPHENE-2-CARBONITRILE, 97% > 188.048 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8675 -0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -0.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.9150 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 2 6 1 0 3 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068187 > ALDRICH > 544299 > 4-Bromo-3,5-dimethylisoxazole > 176.01 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 2 8 1 0 5 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068230 > ALDRICH > 548405 > 6-Amino-3-bromo-2-methylpyridine > 187.04 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 1 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068231 > ALDRICH > 543071 > 2-Amino-3-bromo-5-methylpyridine > 187.04 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 1 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00068232 > ALDRICH > 525537 > 2-Amino-5-bromo-3-methylpyridine > 187.04 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 1 8 1 0 4 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075169 > ALDRICH > 339784 > 4-Bromo-2,3,5,6-tetrafluoropyridine > 229.96 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.9366 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 2.0611 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -1.1259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.0029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 0.2981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.2389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -2.0611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.2389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 3 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -3.1313 2.9634 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 16 17 18 19 M SBL 2 1 17 M SMT 2 CF3 M SBV 2 17 -3.8433 2.5509 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075340 > ALDRICH > 346098 > 4-Bromo-2,8-bis(trifluoromethyl)quinoline > 344.05 $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 0.1142 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -0.4824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 0.9673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075602 > ALDRICH > 374822 > 4-Bromopyrazole > 146.97 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00082592 > ALDRICH > 548030 > 3-Bromo-4-methylpyridine > 172.02 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7539 -1.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -0.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 1.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 0.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 2 0 5 6 1 0 4 12 1 0 3 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00082666 > DiscoveryCPR > CPZ2666 > 3-Amino-4-bromo-5-phenylpyrazole > 238.087 $$$$ 12 12 0 0 0 0 1 V2000 0.4168 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -0.4469 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.2031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.4469 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0122 -1.2719 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7266 -0.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00092197 > DiscoveryCPR > CQA2197 > 2-AMINO-5-BROMO-4-METHYL-3-NITROPYRIDINE > 232.036 $$$$ 14 15 0 0 0 0 1 V2000 -1.3229 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.5753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 0.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -0.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 -0.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 0.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 -0.1628 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00109664 > DiscoveryCPR > CQB9664 > 5-[(4-BROMO-3,5-DIMETHYLPYRAZOL-1-YL)METHYL]-TETRAZOLE > 257.094 $$$$ 15 15 0 0 0 0 1 V2000 0.1429 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 3.1900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00116442 > DiscoveryCPR > CQC6442 > N-(5-BROMO-PYRIDIN-2-YL)-SUCCINAMIC ACID > 273.085 $$$$ 18 19 0 0 0 0 1 V2000 -1.7851 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -0.8368 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 1.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 -1.3450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 0.7363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00117136 > DiscoveryCPR > CQC7136 > 3-(4-BROMO-2-THIENYL)-1-(4-CHLORO-3-METHYLPHENYL)PROP-2-EN-1-ONE > 341.655 $$$$ 17 18 0 0 0 0 1 V2000 1.6042 -3.0522 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -2.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -0.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 3.1474 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 2.2499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00117349 > DiscoveryCPR > CQC7349 > 3-(4-BROMO-2-THIENYL)-1-(4-CHLOROPHENYL)PROP-2-EN-1-ONE > 327.628 $$$$ 11 11 0 0 0 1 V2000 0.3000 0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7690 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2690 1.6517 0.0000 N 0 0 0 0 0 0 0 0 0 1.7069 0.0310 0.0000 C 0 0 3 0 0 0 0 0 0 -2.0000 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6276 -2.0345 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.6966 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 2.3655 1.3000 0.0000 F 0 0 0 0 0 0 0 0 0 1.2690 -1.3310 0.0000 F 0 0 0 0 0 0 0 0 0 3.0310 -0.5138 0.0000 F 0 0 0 0 0 0 0 0 0 -3.3207 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00120266 > DiscoveryCPR > CQD0266 > 4-BROMO-5-METHYL-3-TRIFLUOROMETHYLPYRAZOLE > 228.999 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 4 8 1 0 1 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00127818 > ALDRICH > 416762 > 5-Bromo-2,4-dichloropyrimidine > 227.87 $$$$ 7 7 0 0 0 1 V2000 0.3724 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0.3724 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9862 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 1.5345 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9862 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 1.5345 1.5586 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.8310 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 5 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00130084 > ALDRICH > 474991 > 3-Bromo-4-methylthiophene > 177.06 $$$$ 12 12 0 0 1 0 1 V2000 -0.4168 -1.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.7906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2977 -0.3781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0122 -0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 -0.7906 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00142969 > DiscoveryCPR > CQF2969 > (2R,3R)-4-BROMO-1-CARBOXY-2,3-DIHYDROXYCYCLOHEXA-4,6-DIENE > 235.032 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 6 2 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 3 5 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00151793 > ALDRICH > 634204 > 2-Amino-5-bromo-4,6-dimethylpyridine > 201.06 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 G 8 4 NO2 M CHG 2 8 1 10 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 8 9 10 M SBL 1 1 6 M SMT 1 NO2 M SBV 1 6 -0.7100 0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00160411 > ALDRICH > 520411 > 5-Bromo-2-nitropyridine > 202.99 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0705 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4118 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 4 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 ^OCH3 M SBV 1 10 -4.9267 2.5273 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173668 > ALDRICH > 657425 > Methyl 5-bromopyridine-3-carboxylate > 216.03 $$$$ 12 12 0 0 0 0 1 V2000 -1.9858 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 -0.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -0.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -0.0078 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 1.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173776 > DiscoveryCPR > CQI3776 > 4-BROMO-1-ETHYL-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID > 233.064 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.5856 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -1.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.6073 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -0.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173919 > ALDRICH > 667137 > 5-Bromo-3-pyridinecarboxamide > 201.02 $$$$ 9 9 0 0 0 1 V2000 0.8241 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4103 0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0.8241 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 2.0655 0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6517 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4103 -1.9897 0.0000 N 0 0 0 0 0 0 0 0 0 3.3069 1.5966 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6517 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8966 0.8759 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 3 0 0 0 5 8 2 0 0 0 5 9 1 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00174363 > ALDRICH > 574422 > 5-Bromo-3-cyanopyridine > 183.01 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00191224 > ALDRICH > 662720 > 3-Bromo-2-methylpyridine > 172.02 $$$$ 17 18 0 0 0 0 1 V2000 -1.9478 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 0.1635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 -0.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 0.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -0.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -0.2490 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00209309 > DiscoveryCPR > CQL9309 > 5-[(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHYL]-2-FUROIC ACID > 299.123 $$$$ 9 9 0 0 1 0 0 0 0 0 1 V2000 6.2417 -6.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2417 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -5.6167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8167 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -7.2667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -5.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -4.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 1 8 1 6 0 0 0 5 9 1 6 0 0 0 3 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216512 > ALDRICH > 489492 > (1S-cis)-3-Bromo-3,5-cyclohexadiene-1,2-diol > 191.02 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 2 0 5 12 2 0 2 5 1 0 8 13 1 0 4 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00216527 > DiscoveryCPR > CQM6527 > METHYL 5-BROMONICOTINOYLACETATE, 95% > 258.07 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 1 7 1 0 4 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00233952 > ALDRICH > 588172 > 5-Bromo-2-hydroxypyrimidine > 174.98 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.3583 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.8208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234007 > ALDRICH > 553751 > 3-Bromo-2-chloropyridine > 192.44 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.6791 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 -3.7548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1999 -2.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 -3.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.5599 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234042 > DiscoveryCPR > CQO4042 > 5-BROMO-2-HYDROXYPYRIDINE > 174 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7112 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.8251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 0.8251 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 -0.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 1 7 1 0 4 8 1 0 8 9 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 8 M SMT 1 CN M SBV 1 8 -3.3502 3.0596 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234144 > ALDRICH > 641359 > 5-Bromo-2-pyridinecarbonitrile > 183.01 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.6188 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 2 0 7 9 1 0 1 7 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234149 > DiscoveryCPR > CQO4149 > 5-BROMO-2-PYRIDINECARBOXYLIC ACID, 98% > 202.007 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.5158 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 -6.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 -6.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -6.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 -5.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 -5.2910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -5.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 -5.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 G 8 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 8 9 M SBL 1 1 7 M SMT 1 OCH3 M SBV 1 7 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234169 > ALDRICH > 631817 > 3-Bromo-5-methoxypyridine > 188.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234311 > ALDRICH > 646326 > 5-Bromo-2-ethoxypyridine > 202.05 $$$$ 12 13 0 0 0 0 1 V2000 0.5954 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234469 > DiscoveryCPR > CQO4469 > 4-BROMO-1-CHLOROISOQUINOLINE > 242.503 $$$$ 12 13 0 0 0 0 1 V2000 0.4763 -1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -0.6188 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234502 > DiscoveryCPR > CQO4502 > 4-AMINO-3-BROMOQUINOLINE > 223.072 $$$$ 12 13 0 0 0 0 1 V2000 -0.0691 -2.4494 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -0.5848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -0.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 2.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00234505 > DiscoveryCPR > CQO4505 > 4-BROMO-1-PHENYL-1H-PYRAZOLE > 223.072 $$$$ 9 9 0 0 0 0 1 V2000 0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.5583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00235164 > DiscoveryCPR > CQO5164 > 3-BROMO-2,6-DIMETHYLPYRIDINE > 186.051 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.8925 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.2339 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.2077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 1 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 SCH3 M SBV 1 11 -8.5054 3.0150 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00238866 > ALDRICH > 656739 > 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid > 249.09 $$$$ 12 12 0 0 0 0 1 V2000 1.4653 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 0.5986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -0.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 0.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 -0.5531 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00297197 > DiscoveryCPR > CQU7197 > (4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YL)-ACETIC ACID > 233.064 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 2 2 0 0 0 0 8 4 1 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00456288 > ALDRICH > 528226 > 5-Bromo-2(1H)-pyridone > 174 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -2.6833 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 0.1323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 1.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 1.7812 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 1 2 1 0 0 0 0 5 8 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00460094 > ALDRICH > 551899 > 2,3-Diamino-5-bromopyridine > 188.03 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.3549 -0.4639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 0.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 2.5359 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00463982 > DiscoveryCPR > CRL3982 > 4-BROMO-2-METHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID > 205.012 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.9680 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.9810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 1.1385 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -1.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00465001 > ALDRICH > 651532 > 3-Bromobenzothiophene-2-carboxaldehyde > 241.1 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 6.5667 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -5.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4929 -5.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9092 -6.8956 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -5.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -5.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -6.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8031 -4.9546 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 -6.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 -6.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5303 -7.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00466543 > ALDRICH > 649732 > 3-Bromobenzothiophene-2-carboxylic acid > 257.1 $$$$ 8 8 0 0 0 1 V2000 -1.3414 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3414 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1034 1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5793 1.4828 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.1034 -1.3897 0.0000 N 0 0 0 0 0 0 0 0 0 1.1345 0.7655 0.0000 N 0 0 0 0 0 0 0 0 0 1.1345 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 2.3724 -1.3897 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 6 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00483232 > ALDRICH > 596949 > 5-Bromo-2-chloropyrimidine > 193.43 $$$$ 13 14 0 0 0 0 1 V2000 -0.0000 -2.6654 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00483251 > DiscoveryCPR > CRN3251 > 5-BROMO-2-MORPHOLIN-1-YL-PYRIMIDINE > 244.091 $$$$ 13 14 0 0 0 0 1 V2000 0.9893 -0.9519 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.1269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -0.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00498942 > DiscoveryCPR > CRO8942 > 3-BROMO-2-(4-MORPHOLINO)PYRIDINE > 243.103 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.8563 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00513424 > DiscoveryCPR > CRQ3424 > (5-BROMO-PYRIDIN-2-YL)-HYDRAZINE > 188.027 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0250 -0.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8083 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 7 6 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00661170 > FLUKA > 17636 > 5-Bromo-2-methylpyridine > 172.02 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.3106 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -3.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8676 -2.5594 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00661305 > ALDRICH > 691836 > 3-Bromo-5-hydroxypyridine > 174 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.5560 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.8974 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -0.8974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 5 1 0 1 6 1 0 4 7 1 0 3 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00663065 > DiscoveryCPR > CSF3065 > 3-AMINO-4-BROMO-1-METHYLPYRAZOLE > 176.016 $$$$ 8 8 0 0 0 1 V2000 0.6931 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0.2483 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5000 -1.1483 0.0000 O 0 0 0 0 0 0 0 0 0 2.0759 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2310 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6724 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 2.4793 -1.9172 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0966 2.2345 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00671504 > ALDRICH > 666599 > 4-Bromo-2-furaldehyde > 174.98 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00691506 > ALDRICH > 569607 > 5-Bromo-2-iodopyridine > 283.89 $$$$ 11 12 0 0 0 0 1 V2000 2.0073 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00763285 > DiscoveryCPR > CSP3285 > 6-BROMO-1H-IMIDAZO[4,5-B]PYRIDIN-2(3H)-ONE > 214.022 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3027 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.6170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -0.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 1.3662 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 1 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00794287 > ALDRICH > 633054 > 2-Acetyl-3-bromothiophene > 205.07 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0027 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -1.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 -0.0876 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 1.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 1.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 3 4 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 9 11 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00829308 > DiscoveryCPR > CSV9308 > 5-BROMO-3-PYRIDYLACETIC ACID, 98+% > 216.033 $$$$ 9 9 0 0 0 0 1 V2000 -1.1035 1.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -0.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -1.3357 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00832862 > DiscoveryCPR > CSW2862 > 4-BROMO-1H-PYRROLE-2-CARBOXYLIC ACID > 189.996 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 1 6 2 0 0 0 4 7 1 0 0 0 2 8 1 0 0 0 1 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00955627 > DiscoveryCPR > CTI5627 > 2-AMINO-3-BROMO-5-CHLOROPYRIDINE > 207.458 $$$$ 11 11 0 0 0 0 1 V2000 0.1299 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.3500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5846 1.7625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00955628 > DiscoveryCPR > CTI5628 > 2-AMINO-3-BROMO-5-NITROPYRIDINE > 218.01 $$$$ 12 12 0 0 0 0 1 V2000 0.7740 -2.1656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -0.9281 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.5469 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6549 1.9594 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7740 1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01117228 > DiscoveryCPR > CTY7228 > 3-BROMO-2-HYDRAZINO-5-NITROPYRIDINE > 233.025 $$$$ 17 18 0 0 0 0 1 V2000 0.0888 -1.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 -1.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -2.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -0.9114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9353 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -0.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 0.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 1.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 1.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 1.1850 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 0.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01309037 > DiscoveryCPR > CUR9037 > 1-(5-BROMO-PYRIDINE-3-CARBONYL)-PYRROLIDINE-2-CARBOXYLIC ACID > 299.123 $$$$ 13 14 0 0 0 1 V2000 -0.2793 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0.9552 0.5517 0.0000 N 0 0 3 0 0 0 0 0 0 -0.2793 -1.5931 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5241 0.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0.9448 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 2.1862 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5241 -2.3138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7621 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 2.1862 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 3.4276 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7621 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 3.4276 1.9828 0.0000 N 0 0 0 0 0 0 0 0 0 -4.0172 -2.3138 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 8 11 2 0 0 0 10 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01314280 > DiscoveryCPR > CUS4280 > 5-BROMO-2-(PIPERAZIN-1-YL)PYRIMIDINE > 243.107 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 1 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01318111 > ALDRICH > 637750 > 5-Bromo-2-iodopyrimidine > 284.88 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01318951 > ALDRICH > 551902 > 5-Bromo-2-chloropyridine > 192.44 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3583 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01318952 > ALDRICH > 510297 > 5-Bromo-2-methoxypyridine > 188.02 $$$$ 10 10 0 0 0 0 1 V2000 -0.5716 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.1650 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01320380 > DiscoveryCPR > CUT0380 > 3-BROMO-2-PYRIDINECARBOXYLIC ACID > 202.007 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.1579 0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 2.1807 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -0.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 -0.2444 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -0.2418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 0.0609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 1.1822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 2.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 3 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 1 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 2 0 14 17 1 0 4 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 2 22 1 0 22 23 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 18 19 20 21 M SBL 1 1 19 M SMT 1 ^CF3 M SBV 1 19 0.7826 0.2628 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 23 M SMT 2 CN M SBV 2 23 -0.4772 -0.6660 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD01631152 > RIEDEL > 37913 > Chlorfenapyr > 407.61 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 5.1064 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 -3.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -4.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 -3.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -2.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -2.9615 0.0000 Br 0 0 0 0 0 0 0 0 0