9 9 0 0 0 0 0 0 0 0 1 V2000 -1.1087 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -0.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -0.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 4 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003088 > ALDRICH > 153141 > 1-Methyl-2-pyrrolecarboxylic acid > 125.13 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.4822 -1.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -1.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 0.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -1.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 5 1 0 5 3 2 0 3 4 1 0 4 1 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 3 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003153 > DiscoveryCPR > CPR3153 > 5-METHYL-3-PHENYLISOXAZOLE-4-CARBOXYLIC ACID > 203.19 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0268 0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -0.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -0.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 0.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003238 > ALDRICH > F20505 > 2-Furoic acid > 112.08 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.3102 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -0.1971 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 0.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -1.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 4 6 1 0 1 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003239 > ALDRICH > B67406 > 5-Bromo-2-furoic acid > 190.98 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9498 -6.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6173 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0462 -6.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 -7.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -6.4341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8846 -5.8844 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3262 -7.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003240 > ALDRICH > 155713 > 5-Nitro-2-furoic acid > 157.08 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1087 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 0.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005219 > ALDRICH > P73609 > Pyrrole-2-carboxylic acid > 111.1 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.4125 -1.3246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 0.6101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 3 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005239 > ALDRICH > A77407 > 3-Amino-4-pyrazolecarboxylic acid > 127.1 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.1231 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -1.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 1.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 3 5 1 0 2 6 2 0 4 7 2 0 2 8 1 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005350 > ALDRICH > 163392 > 3-Furoic acid > 112.08 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005437 > ALDRICH > T32603 > 2-Thiophenecarboxylic acid > 128.15 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3016 0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -0.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -0.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 6 1 0 7 5 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005438 > ALDRICH > 248207 > 3-Methyl-2-thiophenecarboxylic acid > 142.18 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7162 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -0.3437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 0.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 3 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005439 > ALDRICH > M84429 > 5-Methyl-2-thiophenecarboxylic acid > 142.18 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.1118 -0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -1.3265 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 -0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 0.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 4 5 1 0 3 5 2 0 6 4 1 0 6 7 2 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005467 > ALDRICH > 247766 > 3-Thiophenecarboxylic acid > 128.15 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.4397 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -0.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -1.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005611 > ALDRICH > I5109 > Indole-2-carboxylic acid > 161.16 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6098 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005612 > ALDRICH > 265128 > 5-Fluoroindole-2-carboxylic acid > 179.15 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.9360 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -7.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -5.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -7.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -5.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -5.6786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -5.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -7.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005613 > ALDRICH > C47809 > 5-Chloroindole-2-carboxylic acid > 195.6 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.2514 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 2 1 0 11 10 1 0 8 12 1 0 12 13 2 0 12 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005614 > ALDRICH > M14951 > 5-Methoxyindole-2-carboxylic acid > 191.18 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.9360 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -7.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -5.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -7.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -5.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -5.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -5.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -7.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005615 > ALDRICH > 143510 > 5-Hydroxyindole-2-carboxylic acid > 177.16 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.6358 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -1.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 1.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005624 > ALDRICH > 284734 > Indole-3-carboxylic acid > 161.16 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.9675 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -0.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 1.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 9 1 0 9 8 2 0 8 5 1 0 9 10 1 0 10 11 1 0 10 12 2 0 7 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005801 > ALDRICH > 134155 > 1-Methylindole-2-carboxylic acid > 175.18 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.5391 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 1 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005848 > ALDRICH > 307270 > Benzofuran-2-carboxylic acid , 99 % > 162.14 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 8 1 1 0 9 8 1 0 8 10 2 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006023 > ALDRICH > 126268 > 2,4-Dihydroxypyrimidine-5-carboxylic acid > 156.1 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0015 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 5 1 0 1 4 2 0 1 5 1 0 4 6 1 0 1 7 1 0 3 8 2 0 6 9 2 0 7 10 2 0 7 11 1 0 2 6 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006027 > SIGMA > O2750 > Orotic acid > 156.1 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006130 > ALDRICH > P56100 > Pyrazinecarboxylic acid > 124.1 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 7 9 1 0 7 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006141 > ALDRICH > A76982 > 3-Amino-2-pyrazinecarboxylic acid > 139.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7417 -6.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0378 -7.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 1 2 2 0 0 0 0 7 9 1 0 0 0 0 1 3 1 0 0 0 0 7 10 2 0 0 0 0 M CHG 2 3 1 8 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006198 > ALDRICH > P43009 > Picolinic acid N-oxide > 139.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0333 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -5.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -4.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 1 3 1 0 0 0 0 8 9 1 0 0 0 0 3 4 2 0 0 0 0 8 10 2 0 0 0 0 M CHG 2 3 1 7 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006201 > ALDRICH > 106194 > Nicotinic acid N-oxide > 139.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 4.8920 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -6.4882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -5.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6000 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -3.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 3 7 1 0 0 0 0 1 2 2 0 0 0 0 6 8 1 0 0 0 0 1 3 1 0 0 0 0 8 9 2 0 0 0 0 3 4 2 0 0 0 0 8 10 1 0 0 0 0 M CHG 2 3 1 7 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006209 > ALDRICH > 187135 > Isonicotinic acid N-oxide > 139.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006236 > ALDRICH > 150339 > 2-Chloronicotinic acid > 157.55 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3567 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -1.2162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 -1.2218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 8 1 0 1 5 2 0 2 6 2 0 1 7 1 0 7 8 2 0 2 9 1 0 4 10 1 0 3 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006241 > ALDRICH > 156353 > 6-Chloronicotinic acid > 157.55 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 2 8 1 0 9 5 1 0 10 9 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006272 > ALDRICH > H43008 > 2-Hydroxy-6-methylpyridine-3-carboxylic acid > 153.14 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 4 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006274 > ALDRICH > 153281 > Citrazinic acid > 155.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3539 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 0.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 1.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -1.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 8 1 0 1 5 2 0 2 6 2 0 1 7 1 0 7 8 2 0 2 9 1 0 4 10 1 0 3 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006277 > ALDRICH > 128759 > 6-Hydroxynicotinic acid > 139.11 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006293 > ALDRICH > P42800 > 2-Picolinic acid > 123.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 8 5 1 0 9 8 2 0 8 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006294 > ALDRICH > 152307 > 3-Hydroxypicolinic acid > 139.11 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0025 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 7 9 1 0 1 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006298 > FLUKA > 48205 > Fusaric acid > 179.22 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 6.0784 -6.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 -7.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -7.6489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -7.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -6.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -5.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -5.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 -6.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -5.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -7.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006318 > ALDRICH > A68300 > 2-Aminonicotinic acid > 138.12 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 1.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 8 1 0 1 5 2 0 2 6 2 0 1 7 1 0 7 8 2 0 4 9 1 0 2 10 1 0 3 4 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006326 > ALDRICH > 216879 > 6-Aminonicotinic acid > 138.12 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 6 8 1 0 8 9 1 0 8 10 2 0 1 11 1 0 4 12 1 0 13 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006334 > SIGMA > P9630 > 4-Pyridoxic acid > 183.16 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0658 0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -1.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 0.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 1.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -0.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 2 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006341 > ALDRICH > 284750 > 6-Methylnicotinic acid, 99% > 137.14 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 7 8 1 0 7 9 2 0 5 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006391 > SIAL > N4126 > Nicotinic acid > 123.11 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006429 > ALDRICH > I17508 > Isonicotinic acid > 123.11 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 7 1 0 4 8 1 0 4 9 1 0 7 10 1 0 7 11 2 0 6 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006575 > ALDRICH > 195723 > 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid > 170.16 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 4 11 1 0 11 12 1 0 11 13 2 0 5 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006726 > ALDRICH > 108340 > 3-Hydroxy-2-quinoxalinecarboxylic acid > 190.16 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 6 1 0 18 17 2 0 17 19 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006750 > ALDRICH > 196479 > 2-Phenyl-4-quinolinecarboxylic acid > 249.26 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006752 > ALDRICH > 160660 > Quinaldic acid > 173.17 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 6 11 1 0 4 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006753 > SIGMA > K3375 > Kynurenic acid > 189.17 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 3 12 1 0 10 13 1 0 11 14 2 0 11 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006754 > ALDRICH > D120804 > Xanthurenic acid > 205.17 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7077 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -1.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 1.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 2 0 1 4 1 0 2 5 1 0 3 6 1 0 1 7 1 0 4 8 1 0 7 9 2 0 9 10 1 0 5 6 2 0 8 10 2 0 11 6 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006770 > ALDRICH > 177148 > 3-Quinolinecarboxylic acid > 173.17 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 5.1926 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -7.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -5.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0480 -6.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -5.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -7.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -5.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -7.5794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4627 -8.2913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -7.9904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -6.8674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 2 1 0 0 0 0 6 14 1 0 0 0 0 12 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 G 15 12 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 13 M SDI 1 4 3.1800 -7.2600 3.3900 -7.6200 M SMT 1 CF3 M SBV 1 13 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006771 > ALDRICH > 192961 > 4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid > 257.17 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0071 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 1.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 2 0 1 4 1 0 5 6 1 0 3 6 1 0 2 7 1 0 3 8 1 0 1 9 1 0 4 10 1 0 9 11 2 0 11 12 1 0 7 8 2 0 10 12 2 0 6 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006782 > ALDRICH > 174823 > 4-Quinolinecarboxylic acid > 173.17 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006813 > ALDRICH > C82159 > Cinnoline-4-carboxylic acid > 174.16 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 8 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006838 > ALDRICH > 189782 > 4-Oxo-4H-1-benzopyran-2-carboxylic acid > 190.15 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 2 0 9 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006852 > ALDRICH > C85603 > Coumarin-3-carboxylic acid > 190.15 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.7837 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.6195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 10 11 2 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 9 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 2 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006884 > SIAL > N8878 > Nalidixic acid > 232.24 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 7 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006901 > ALDRICH > 150134 > Isoquinoline-1-carboxylic acid > 173.17 $$$$ 18 19 0 0 1 0 0 0 0 0 1 V2000 6.3483 -6.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -6.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3483 -6.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -7.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 -6.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -5.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0303 -7.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -7.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0303 -5.6179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7120 -6.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -5.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 -6.0189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3028 -7.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -7.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -4.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -6.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0303 -4.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3940 -5.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 2 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 2 0 0 0 0 9 12 1 0 0 0 0 8 13 2 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 6 0 0 0 12 18 1 1 0 0 0 5 6 1 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006912 > FLUKA > 00302 > Citrinin > 250.25 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0709 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.2365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 0.4135 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 0.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 1.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 7 1 0 7 5 2 0 5 1 1 0 1 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009783 > ALDRICH > 228435 > 5-Bromonicotinic acid > 202.01 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 8 5 1 0 9 8 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010100 > ALDRICH > 251054 > 2-Hydroxynicotinic acid > 139.11 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 6 1 0 6 5 2 0 5 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010101 > ALDRICH > 251089 > 2-(Methylthio)nicotinic acid > 169.2 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0029 -0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -1.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -1.2204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 1 7 2 0 4 8 1 0 9 8 2 0 9 7 1 0 2 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010102 > ALDRICH > 419702 > 2-Mercaptonicotinic acid > 155.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 4 8 2 0 2 9 1 0 9 10 1 0 9 11 2 0 1 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010563 > ALDRICH > 191213 > 5-Aminoorotic acid > 171.11 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0501 -1.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -0.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 0.4169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -1.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 1.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 1.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 7 1 0 1 4 1 0 2 5 1 0 3 6 1 0 1 7 2 0 8 11 1 0 4 9 1 0 8 10 1 0 9 11 2 0 6 12 2 0 10 13 2 0 7 14 1 0 10 15 1 0 2 6 1 0 5 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010594 > Fluka > 82553 > Pterine-6-carboxylic acid > 207.15 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.9149 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -1.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 0.8198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -0.5099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 0.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 1.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010620 > DiscoveryCPR > CPS0620 > 3-AMINO-1,2,4-TRIAZOLE-5-CARBOXYLIC ACID > 128.091 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.5267 -1.3429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1408 -0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 0.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011558 > ALDRICH > 300713 > 4-Pyrazolecarboxylic acid > 112.09 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 2 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011575 > ALDRICH > 297755 > 3,6-Dichloropyridazine-4-carboxylic acid > 192.99 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00011576 > DiscoveryCPR > CPS1576 > 4-Pyridazinecarboxylic acid > 124.1 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6575 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -0.3094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -1.5073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -0.3094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 0.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -2.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012101 > ALDRICH > 225622 > 4-Amino-3,5,6-trichloropyridine-2-carboxylic acid > 241.46 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012334 > ALDRICH > 293407 > 2-Quinoxalinecarboxylic acid > 174.16 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 6 11 1 0 11 12 1 0 4 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012336 > ALDRICH > 305081 > 4-Methoxy-2-quinolinecarboxylic acid > 203.19 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4282 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 6 1 0 6 5 2 0 5 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00013449 > ALDRICH > 325228 > 2-Methylnicotinic acid, 99% > 137.14 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 5.3990 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -4.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -3.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 -3.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 -4.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014111 > DiscoveryCPR > CPS4111 > 3-METHYL-2-FUROIC ACID > 126.11 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.9658 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -0.9796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 0.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -1.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 1.1372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 1 0 10 12 2 0 9 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014579 > ALDRICH > 592862 > 3-Chloro-benzo[b]thiophene-2-carboxylic acid , 97 % > 212.65 $$$$ 16 17 0 0 0 1 V2000 0.7379 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 2.1379 -0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2414 -0.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0.3517 1.5793 0.0000 N 0 0 0 0 0 0 0 0 0 3.1310 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 2.5172 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6345 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 1.3586 2.6103 0.0000 C 0 0 0 0 0 0 0 0 0 2.7517 2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 1.5172 -2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 3.9172 -1.8759 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0207 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6414 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4207 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0345 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4345 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 6 11 2 0 0 0 7 12 2 0 0 0 7 13 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 14 16 2 0 0 0 8 9 2 0 0 0 15 16 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014629 > DiscoveryCPR > CPS4629 > 2-PHENOXYNICOTINIC ACID > 215.207 $$$$ 16 17 0 0 0 1 V2000 0.3517 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0.3517 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 1.5931 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9966 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 1.5931 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9966 1.1586 0.0000 N 0 0 0 0 0 0 0 0 0 2.8414 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8414 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.8414 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 4.0828 -1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2759 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.0828 1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 4.0828 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0034 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0034 -1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 4.0828 2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 11 14 1 0 0 0 11 15 2 0 0 0 12 16 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015459 > DiscoveryCPR > CPS5459 > 5,6-DIMETHOXYINDOLE-2-CARBOXYLIC ACID > 221.211 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4079 0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 -2.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 2.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 2.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00017338 > ALDRICH > 532576 > Chromone-3-carboxylic acid > 190.15 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 1.0743 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 -1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 5 7 1 0 1 6 1 0 3 7 1 0 5 8 2 0 2 9 2 0 6 10 2 0 7 11 2 0 8 12 1 0 6 13 1 0 11 14 1 0 12 15 1 0 4 5 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00017491 > FLUKA > 55155 > 7-Hydroxycoumarin-3-carboxylic acid > 206.15 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.8250 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 -1.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 1.4573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -1.1073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 1.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020813 > DiscoveryCPR > CPT0813 > 3-(2-CHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID, 98+% > 237.644 $$$$ 10 10 0 0 0 1 V2000 -0.8621 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0.1828 0.8828 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2552 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2862 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 1.4241 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 1.1586 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7621 1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2310 -0.9103 0.0000 O 0 0 0 0 0 0 0 0 0 2.7310 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 3.9103 0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 9 10 2 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020924 > DiscoveryCPR > CPT0924 > 5-FORMYL-2-FURANCARBOXYLIC ACID > 140.094 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.1275 -0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 1.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -0.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -1.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 5 7 1 0 8 4 1 0 9 8 1 0 8 10 2 0 2 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022374 > ALDRICH > A15002 > 4-Acetyl-3,5-dimethyl-2-pyrrolecarboxylic acid > 181.19 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.8214 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 1.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 0.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -1.3859 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 2 0 0 0 10 12 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022705 > SIGMA > B2761 > 5-Bromoindole-2-carboxylic acid > 240.05 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.8371 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -0.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 0.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 1.2935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -0.7635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023249 > SALOR > S756776 > 4-AMINO-2-(ETHYLTHIO)-5-PYRIMIDINECARBOXYLIC ACID > 199.233 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0710 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 7 2 0 7 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 7 8 1 0 8 9 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023481 > ALDRICH > 462128 > 6-Methylpicolinic acid > 137.14 $$$$ 14 15 0 0 0 0 1 V2000 -0.3062 -1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 1.1786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 14 1 0 0 0 0 9 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023940 > DiscoveryCPR > CPT3940 > 2-CHLOROQUINOLINE-4-CARBOXYLIC ACID > 207.615 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00023942 > DiscoveryCPR > CPT3942 > 2-HYDROXYQUINOLINE-4-CARBOXYLIC ACID, 98% > 189.17 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 8.0208 -6.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -6.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -7.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 -7.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 -6.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -6.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -6.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -7.4396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1785 -7.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -5.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 -4.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -4.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 3 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036983 > SIGMA > A3539 > 3-Amino-2,3-dihydrobenzoic acid hydrochloride > 175.61 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.1717 -0.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 0.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 0.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 1.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 2.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 2 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 13 3 1 0 14 13 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00037318 > ALDRICH > 551260 > 5-Oxo-1-phenyl-2-pyrazolin-3-carboxylic acid > 204.18 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.0297 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 0.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -1.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 0.1033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 1.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 1.3335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038020 > SIGMA > C9375 > 5-Carboxy-2-thiouracil > 172.16 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 6 11 1 0 9 12 1 0 5 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038080 > ALDRICH > 521612 > 7-Chloro-4-hydroxy-3-quinolinecarboxylic acid > 223.61 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 7 9 2 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040744 > ALDRICH > 593176 > 2-Fluoronicotinic acid > 141.1 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -2.1848 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -0.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 2.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 2.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 2.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 1.2272 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00040944 > DiscoveryCPR > CPV0944 > 3-BROMO-4-PYRIDINECARBOXYLIC ACID > 202.007 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0546 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.2598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -0.1869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -1.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 3 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041426 > DiscoveryCPR > CPV1426 > 5-CHLOROTHIOPHENE-2-CARBOXYLIC ACID > 162.59 $$$$ 13 13 0 0 0 0 1 V2000 1.6137 0.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 0.2624 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7462 0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 0.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -0.4797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4843 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -0.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 -1.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 M RAD 1 13 2 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00041847 > DiscoveryCPR > CPV1847 > 2,2,5,5-TETRAMETHYL-3-PYRROLIN-1-OXYL-3-CARBOXYLIC ACID > 184.214 $$$$ 12 12 0 0 0 0 1 V2000 0.5954 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042526 > DiscoveryCPR > CPV2526 > 5-FLUOROOROTIC ACID > 174.087 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7249 -0.6058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 1.3289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -1.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 3 6 1 0 2 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043888 > DiscoveryCPR > CPV3888 > 3-CHLOROTHIOPHENE-2-CARBOXYLIC ACID > 162.59 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.9675 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 10 1 0 10 8 2 0 8 5 1 0 8 9 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00044428 > ALDRICH > 188425 > 3-Methylindene-2-carboxylic acid > 174.2 $$$$ 15 16 0 0 0 0 1 V2000 2.2726 -0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 1.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -1.2650 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2345 -1.6775 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6634 -1.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -0.2824 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 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 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 M CHG 2 11 1 12 -1