12 12 0 0 0 0 0 0 0 0 1 V2000 5.5164 -5.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 -6.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -7.2201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9454 -6.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 -5.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -5.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -4.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -4.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 -4.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -8.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 -8.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 -8.6470 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 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 1 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001543 > ALDRICH > 218294 > (S)-(-)-Perillaldehyde > 150.22 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.6670 -0.2223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 0.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003087 > ALDRICH > 130052 > N-Methyl-2-pyrrolecarboxaldehyde > 109.13 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.1357 -0.1054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 0.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 -2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 1.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 2.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 0.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 5 12 1 0 4 13 1 0 3 14 1 0 14 15 1 0 14 16 2 0 2 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003144 > ALDRICH > 123250 > 4-Antipyrinecarboxaldehyde > 216.24 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.0294 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -0.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003229 > ALDRICH > 185914 > 2-Furaldehyde > 96.08 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9595 -6.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 -6.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -7.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -6.4341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8945 -5.8856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3361 -7.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003230 > ALDRICH > 170968 > 5-Nitro-2-furaldehyde > 141.08 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.8861 -5.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -4.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -4.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -5.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -6.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -5.8822 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6156 -6.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -5.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -5.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -6.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -5.6563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1417 -5.4958 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 1 6 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 M CHG 2 12 -1 13 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003231 > ALDRICH > 183814 > 5-Formyl-2-furansulfonic acid sodium salt > 198.1 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7593 0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -0.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 0.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -0.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 2 7 1 0 6 8 1 0 6 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003232 > ALDRICH > 137316 > 5-Methylfurfural > 110.11 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 0.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003233 > ALDRICH > 145424 > 5-Acetoxymethyl-2-furaldehyde > 168.15 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0522 -0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 0.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 0.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -1.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 1 0 8 5 1 0 9 8 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003234 > ALDRICH > H40807 > 5-Hydroxymethyl-2-furaldehyde > 126.11 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -1.1135 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -0.3555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 0.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -0.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003544 > ALDRICH > 272000 > Imidazole-2-carboxaldehyde > 96.09 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -2.4994 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005031 > ALDRICH > 220604 > 2-Methyl-9-acridinecarboxaldehyde > 221.25 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005217 > ALDRICH > P73404 > Pyrrole-2-carboxaldehyde > 95.1 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 6 2 1 0 7 6 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005429 > ALDRICH > T32409 > 2-Thiophenecarboxaldehyde > 112.15 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3298 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -0.6364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 1.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 -0.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -1.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005430 > ALDRICH > 164135 > 3-Methyl-2-thiophenecarboxaldehyde > 126.18 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.2252 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 -0.6178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 1.3641 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -1.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 6 1 0 2 5 1 0 7 6 1 0 8 7 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005431 > ALDRICH > 283452 > 4-Bromo-2-thiophenecarboxaldehyde > 191.05 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3265 -0.2518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -1.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 0.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -0.1793 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005432 > ALDRICH > 152625 > 5-Bromo-2-thiophenecarboxaldehyde > 191.05 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.9582 -6.6474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -6.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -5.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -5.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0254 -5.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 -7.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -6.4179 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8954 -5.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 -7.2207 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 G 9 5 NO2 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 7 M SDI 1 4 4.6900 -6.1300 4.8200 -6.5200 M SMT 1 NO2 M SBV 1 7 0.7800 0.2500 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005433 > ALDRICH > 302295 > 5-Nitro-2-thiophenecarboxaldehyde > 157.15 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.7162 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -0.3437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 0.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -0.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 2 5 2 0 3 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005434 > ALDRICH > M84410 > 5-Methyl-2-thiophenecarboxaldehyde > 126.18 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.1118 -0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -1.3265 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 -0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 0.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 4 5 1 0 3 5 2 0 6 4 1 0 6 7 2 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005466 > ALDRICH > 196282 > 3-Thiophenecarboxaldehyde > 112.15 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.2529 -0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -1.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 1.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005622 > ALDRICH > 129445 > Indole-3-carboxaldehyde > 145.16 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.8975 -1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -1.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 1.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 2 1 0 11 10 1 0 12 9 1 0 13 12 2 0 12 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00005623 > ALDRICH > M14943 > 5-Methoxyindole-3-carboxaldehyde > 175.18 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 2 9 1 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006291 > ALDRICH > M78208 > 6-Methylpyridine-2-carboxaldehyde > 121.14 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006768 > ALDRICH > 177121 > 3-Quinolinecarboxaldehyde > 157.17 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0071 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 1.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 2 0 1 4 1 0 5 6 1 0 3 6 1 0 2 7 1 0 3 8 1 0 1 9 1 0 4 10 1 0 9 11 2 0 11 12 1 0 7 8 2 0 10 12 2 0 6 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006781 > ALDRICH > 176966 > 4-Quinolinecarboxaldehyde > 157.17 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7603 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -1.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 1.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012077 > ALDRICH > 262439 > 2-Methylindole-3-carboxaldehyde > 159.18 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 3.4528 -3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -3.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 -4.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -3.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 -2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 -1.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -2.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -4.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -3.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 -3.9102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -3.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012809 > ALDRICH > 271748 > Pyridoxal hydrochloride > 203.62 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -0.0351 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 -1.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 0.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 9 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014562 > DiscoveryCPR > CPS4562 > 5-BENZYLOXYINDOLE-3-CARBOXALDEHYDE > 251.288 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6359 0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 -0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 1.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 1.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 1.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014570 > ALDRICH > 357987 > 1-Methylindole-3-carboxaldehyde > 159.18 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 9 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014667 > ALDRICH > 383449 > 3-Formylchromone > 174.15 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.4357 0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -0.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -0.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -0.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 1 1 0 10 8 1 0 11 10 1 0 10 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015463 > ALDRICH > 493449 > 2-Benzofurancarboxaldehyde > 146.14 $$$$ 10 10 0 0 0 1 V2000 -0.8621 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0.1828 0.8828 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2552 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2862 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 1.4241 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 1.1586 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7621 1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2310 -0.9103 0.0000 O 0 0 0 0 0 0 0 0 0 2.7310 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 3.9103 0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 9 10 2 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00020924 > DiscoveryCPR > CPT0924 > 5-FORMYL-2-FURANCARBOXYLIC ACID > 140.094 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0659 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 0.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -0.7040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022450 > ALDRICH > 649740 > 4-Methyl-2-thiazolecarboxaldehyde > 127.16 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.7421 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -0.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 0.8306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -0.8157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 10 2 0 0 0 9 11 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022719 > DiscoveryCPR > CPT2719 > 5-FLUOROINDOLE-3-CARBOXALDEHYDE > 163.15 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.2799 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -1.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 1.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 1 0 1 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022720 > ALDRICH > 134139 > 5-Methylindole-3-carboxaldehyde > 159.18 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -2.4713 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -0.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 9 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00022894 > SIGMA > B8750 > 1-Benzylindole-3-carboxaldehyde > 235.28 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7004 -0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -1.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -0.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -1.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 1.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 0.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00030384 > DiscoveryCPR > CPU0384 > 4-FORMYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER > 195.22 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 1.1238 1.0454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 4 6 1 0 3 7 1 0 7 8 1 0 7 9 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00030439 > ALDRICH > 633569 > 1-Methyl-5-imidazolecarboxaldehyde > 110.11 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.6226 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -0.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 0.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 6 3 1 0 7 6 1 0 8 1 1 0 9 8 1 0 8 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00030605 > ALDRICH > 186996 > 5-Ethyl-2-furaldehyde > 124.14 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.1520 -0.7266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 1.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 10 11 1 0 10 12 2 0 3 13 1 0 13 14 2 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039691 > ALDRICH > 375772 > 1-Acetyl-3-indolecarboxaldehyde > 187.19 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 1.1035 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -1.4318 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0485 -1.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 -1.8429 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 6 8 2 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 4 13 1 0 11 15 1 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 16 M SMT 1 NO2 M SBV 1 16 -5.8645 3.3897 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00046106 > ALDRICH > 428515 > 5-(3-Nitrophenyl)furfural > 217.2 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.3064 -0.2943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -0.2219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -0.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 0.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047090 > ALDRICH > 443239 > 5-Chloro-2-thiophenecarboxaldehyde > 146.59 $$$$ 18 20 0 0 0 1 V2000 -0.0690 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0.6517 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2276 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0.5759 1.2483 0.0000 N 0 0 0 0 0 0 0 0 0 1.7552 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0.3345 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8517 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7759 -0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 1.7103 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 2.7931 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 1.1517 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0207 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9448 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 2.7034 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 3.7931 -0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5690 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 3.7448 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7483 0.0862 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 2 0 0 0 12 16 2 0 0 0 14 17 2 0 0 0 16 18 1 0 0 0 5 9 2 0 0 0 13 16 1 0 0 0 15 17 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047160 > DiscoveryCPR > CPV7160 > 2-(4-CHLOROPHENYL)-1H-INDOLE-3-CARBALDEHYDE > 255.703 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.8213 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047170 > DiscoveryCPR > CPV7170 > 7-Methylindole-3-carboxaldehyde > 159.18 $$$$ 12 13 0 0 0 1 V2000 -0.2586 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0.3793 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6793 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0.4931 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6138 1.9931 0.0000 N 0 0 0 0 0 0 0 0 0 1.8207 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8931 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7069 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 1.9345 -1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 2.5966 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0897 -0.6931 0.0000 O 0 0 0 0 0 0 0 0 0 4.0310 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 6 10 2 0 0 0 8 11 2 0 0 0 10 12 1 0 0 0 5 7 1 0 0 0 9 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00049347 > DiscoveryCPR > CPV9347 > 6-METHYLINDOLE-3-CARBOXALDEHYDE > 159.187 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.5759 0.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 1.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -4.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -3.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3210 2.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 4.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051396 > DiscoveryCPR > CPW1396 > 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE > 200.242 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.2797 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 1.7465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 2.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -0.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -2.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 1 2 0 8 9 1 0 6 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051494 > DiscoveryCPR > CPW1494 > 2,5-DIMETHYL-1-PHENYLPYRROLE-3-CARBOXALDEHYDE > 199.252 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 9 12 1 0 12 13 2 0 12 14 1 0 6 15 1 0 2 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051509 > DiscoveryCPR > CPW1509 > 5,7-DIMETHYLCHROMONE-3-CARBOXALDEHYDE, 98+% > 202.208 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.3762 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -6.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -6.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -6.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -6.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -6.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -5.0865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -7.5708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -4.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 -5.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6778 -5.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9517 -4.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 10 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051510 > ALDRICH > 383465 > 6,8-Dichloro-3-formylchromone > 243 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.1206 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 -0.1445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -0.1445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -0.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -1.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 2 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052294 > DiscoveryCPR > CPW2294 > 2,2'-BITHIOPHENE-5-CARBOXALDEHYDE > 194.27 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.5369 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -0.9796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -1.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 0.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 1 1 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052307 > DiscoveryCPR > CPW2307 > 3-METHYLBENZO[B]THIOPHENE-2-CARBOXALDEHYDE, 97% > 176.238 $$$$ 11 12 0 0 0 1 V2000 -0.5448 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5448 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 1.7310 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6828 0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0.5931 -1.6172 0.0000 S 0 0 0 0 0 0 0 0 0 -1.6828 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 1.7310 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 3.0655 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8241 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8241 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 2.9897 2.8207 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 6 10 2 0 0 0 8 11 2 0 0 0 5 7 1 0 0 0 9 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052376 > ALDRICH > 494968 > Thianaphthene-3-carboxaldehyde > 162.21 $$$$ 10 10 0 0 0 1 V2000 0.6931 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2759 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0.0034 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 2.1207 0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5759 -0.2310 0.0000 N 0 0 3 0 0 0 0 0 0 -0.0138 -2.2552 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.3862 1.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0.6172 2.7448 0.0000 C 0 0 0 0 0 0 0 0 0 2.6724 -1.3138 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8448 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00052538 > DiscoveryCPR > CPW2538 > 5-CHLORO-1,3-DIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE > 158.587 $$$$ 12 12 0 0 1 0 0 0 0 0 1 V2000 5.9792 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -7.2833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2708 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -8.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -8.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -4.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 1 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 8 2 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 1 1 0 0 0 0 12 8 1 0 0 0 0 3 2 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067159 > FLUKA > 77301 > (+)-Perillaaldehyde > 150.22 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.7421 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -0.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 0.8306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 0.8157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 10 2 0 0 0 9 11 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00069703 > SIGMA > F2126 > 6-Fluoroindole-3-carboxaldehyde > 163.15 $$$$ 12 13 0 0 1 0 0 0 0 0 1 V2000 3.5208 -1.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8000 -2.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5536 -3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 -2.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 -2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -2.0919 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0000 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 -3.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -4.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 -4.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074768 > ALDRICH > 218243 > (1R)-(-)-Myrtenal > 150.22 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075032 > ALDRICH > 334251 > 2-Quinolinecarboxaldehyde > 157.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 5 8 1 0 0 0 1 9 1 0 0 0 1 10 1 0 0 0 7 11 2 0 0 0 7 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00079078 > ALDRICH > W363928 > beta-Cyclocitral > 152.238 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -1.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 0.4853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 1.3817 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 0.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 1 1 0 5 11 1 0 10 12 1 0 9 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00084953 > ALDRICH > 543721 > 4-Chloro-6-fluoro-2H-benzopyran-3-carboxaldehyde > 212.6 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.8414 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 10 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00084992 > ALDRICH > 548944 > 4,6-Dichloro-2H-benzopyran-3-carboxaldehyde > 229.06 $$$$ 8 8 0 0 0 1 V2000 0.6207 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6207 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0.6207 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 1.8621 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8621 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6207 -1.9655 0.0000 O 0 0 0 0 0 0 0 0 0 1.8621 2.3310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8621 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 6 8 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00085019 > DiscoveryCPR > CPZ5019 > 3,4-DIHYDRO-2H-PYRAN-5-CARBALDEHYDE > 112.127 $$$$ 9 9 0 0 0 1 V2000 -0.9448 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3862 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0.5034 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7931 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2345 -1.2655 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7690 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0.9276 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 2.2966 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 3.3897 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 5 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00085030 > ALDRICH > 440639 > 4,5-Dimethyl-2-furaldehyde > 124.14 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.1078 -0.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 -1.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -0.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 1.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 5 1 0 6 7 2 0 4 6 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 8 13 2 0 1 8 1 0 6 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00100219 > DiscoveryCPR > CQB0219 > 1-PHENYL-1H-1,2,3-TRIAZOLE-4-CARBALDEHYDE > 173.174 $$$$ 15 16 0 0 0 1 V2000 -0.1828 -0.0345 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1828 -1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0.7276 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0966 0.6207 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1586 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0.7931 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0.3759 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 1.7966 0.2724 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.7517 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1586 -2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0.7931 -2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 1.0414 2.6103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4138 2.6103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1828 -3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0.5828 3.6379 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 10 14 1 0 0 0 12 15 2 0 0 0 7 9 1 0 0 0 11 14 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00100755 > ALDRICH > 433853 > 5-Chloro-3-methyl-1-phenyl-4-pyrazolecarboxaldehyde > 220.65 $$$$ 9 9 0 0 0 1 V2000 0.3862 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0483 0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0.8276 -0.7793 0.0000 N 0 0 0 0 0 0 0 0 0 1.2276 1.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4897 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8897 1.7414 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.3345 -1.6207 0.0000 N 0 0 3 0 0 0 0 0 0 2.6517 1.5931 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3345 -3.0552 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 7 9 1 0 0 0 5 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00103234 > DiscoveryCPR > CQB3234 > 4-CHLORO-1-METHYL-1H-PYRAZOLE-3-CARBALDEHYDE > 144.561 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 0.4140 -1.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.8594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.5939 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 1.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 5 1 0 6 7 2 0 3 6 1 0 4 8 1 0 6 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00110641 > DiscoveryCPR > CQC0641 > 4-CHLORO-3-FORMYLPYRAZOLE > 130.534 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0533 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -1.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 5 2 0 5 6 1 0 6 7 1 0 3 8 1 0 1 9 1 0 6 10 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00111522 > ALDRICH > 640514 > 3,5-Dimethylpyrrole-2-carboxaldehyde > 123.15 $$$$ 13 13 0 0 0 1 V2000 -0.7724 0.2828 0.0000 N 0 0 3 0 0 0 0 0 0 0.2966 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2103 1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1724 -0.0241 0.0000 C 0 0 3 0 0 0 0 0 0 1.5276 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0.1586 -2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 1.2172 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8379 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5000 -0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7379 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 2.8483 -0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 2.1724 2.5310 0.0000 C 0 0 0 0 0 0 0 0 0 3.0103 -1.9310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 7 12 1 0 0 0 11 13 2 0 0 0 5 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00120293 > DiscoveryCPR > CQD0293 > 1-(TERT-BUTYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE > 180.249 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.7422 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -2.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 -2.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -1.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8339 -2.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -2.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -2.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -3.8131 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8182 -3.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -4.6450 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 4 13 1 0 0 0 0 10 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 G 15 10 NO2 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 12 M SDI 1 4 2.6700 -3.4900 2.8800 -3.8400 M SMT 1 NO2 M SBV 1 12 0.7200 0.4300 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00124191 > ALDRICH > 428523 > 5-(4-Nitrophenyl)furfural > 217.18 $$$$ 15 16 0 0 0 1 V2000 1.0586 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 1.9207 -0.0759 0.0000 S 0 0 0 0 0 0 0 0 0 0.0759 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 1.0586 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 2.7793 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9069 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 2.7793 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 3.7655 -0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8897 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 4.7448 0.4310 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8724 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8966 -1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8586 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8862 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8655 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 3 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 8 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 12 14 2 0 0 0 13 15 2 0 0 0 5 7 2 0 0 0 14 15 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00126374 > DiscoveryCPR > CQD6374 > 5-(2-PHENYLETH-1-YNYL)THIOPHENE-2-CARBALDEHYDE > 212.271 $$$$ 13 14 0 0 0 1 V2000 -0.8586 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8586 -0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0.3828 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1000 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0.3828 -1.6517 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1000 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 1.6207 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3414 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 1.6207 -0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3414 -0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 2.8621 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 2.8621 -1.6517 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.8621 2.6483 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00130079 > ALDRICH > 390119 > 2-Chloro-3-quinolinecarboxaldehyde > 191.61 $$$$ 14 15 0 0 0 1 V2000 -0.3517 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3517 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0.9172 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6207 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0.9172 -2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6207 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 2.1862 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0.9172 2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8897 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 2.1862 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8897 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 3.4103 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2241 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 3.4103 1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 12 14 2 0 0 0 7 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00138943 > ALDRICH > 383473 > 3-Formyl-6-methylchromone > 188.18 $$$$ 14 15 0 0 0 1 V2000 -0.3517 0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3517 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0.8931 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0.8931 -2.0310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6000 -2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 2.1379 0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0.8931 2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8448 0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 2.1379 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8448 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 3.3414 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0483 0.9103 0.0000 F 0 0 0 0 0 0 0 0 0 3.3414 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 12 14 2 0 0 0 7 10 2 0 0 0 9 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00139060 > ALDRICH > 543624 > 6-Fluorochromone-3-carboxaldehyde > 192.14 $$$$ 14 15 0 0 0 1 V2000 -0.3552 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3552 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0.8931 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0.8931 -2.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6000 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 2.1379 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0.9138 2.1414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8448 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 2.1379 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8448 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 3.4483 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2862 0.8517 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.4483 2.1414 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 12 14 2 0 0 0 7 10 2 0 0 0 9 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00139138 > ALDRICH > 383457 > 6-Chloro-3-formylchromone > 208.6 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 4 1 0 10 11 2 0 8 12 1 0 6 13 1 0 14 9 1 0 15 14 1 0 14 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00139140 > ALDRICH > 402354 > 2-Amino-6-chloro-3-formylchromone > 223.61 $$$$ 15 16 0 0 0 1 V2000 0.4345 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6793 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 1.4276 -0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0.7966 1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8897 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5966 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 2.3931 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 1.9724 1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0172 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0.0138 -1.9034 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.7483 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 3.5448 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9483 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 4.3759 1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0759 -1.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 7 8 2 0 0 0 11 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00141622 > ALDRICH > 567981 > 5-(2,4-Dichlorophenyl)furfural > 241.07 $$$$ 12 13 0 0 0 1 V2000 -0.6103 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6103 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0.7724 1.2552 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8345 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0.7724 -1.0621 0.0000 N 0 0 3 0 0 0 0 0 0 -1.8345 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 1.5897 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1000 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 1.2414 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1000 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 3.0172 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 3.6862 1.3586 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 5 7 1 0 0 0 8 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00142655 > DiscoveryCPR > CQF2655 > 1-METHYL-2-FORMYLBENZIMIDAZOLE > 160.175 $$$$ 7 7 0 0 0 1 V2000 0.4448 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0.0103 1.4103 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7310 -0.7897 0.0000 S 0 0 0 0 0 0 0 0 0 1.8103 -0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4517 1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8862 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 1.8103 -1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00142924 > ALDRICH > 422460 > 2-Thiazolecarboxaldehyde > 113.14 $$$$ 9 9 0 0 0 1 V2000 -1.1621 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0034 -1.0655 0.0000 S 0 0 0 0 0 0 0 0 0 -0.7241 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5069 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 1.1655 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0.7379 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5793 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 2.5310 -0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 3.5517 0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00143457 > ALDRICH > 492809 > 5-Ethyl-2-thiophenecarboxaldehyde > 140.2 $$$$ 19 21 0 0 0 1 V2000 0.6414 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0.6414 -2.5828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3069 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 1.6759 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 1.6759 -2.9172 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3069 -3.1414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2931 0.1517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2828 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 2.3172 -2.0517 0.0000 C 0 0 0 0 0 0 0 0 0 2.0379 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2828 -2.5828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2276 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 3.0828 0.1103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2276 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2793 2.3690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1621 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2793 3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1759 3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2414 4.0448 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 4 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 10 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 2 0 0 0 17 19 2 0 0 0 5 9 1 0 0 0 8 11 1 0 0 0 18 19 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00152002 > DiscoveryCPR > CQG2002 > 4-BENZYLOXYINDOLE-3-CARBOXALDEHYDE > 251.284 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.8417 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.1917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 7 1 0 0 0 0 3 5 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00152016 > ALDRICH > 518743 > 5-Bromoindole-3-carboxaldehyde > 224.05 $$$$ 8 8 0 0 0 1 V2000 0.8069 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3690 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3690 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.1724 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5276 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0897 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.4931 -1.6862 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8552 -0.3966 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00159501 > ALDRICH > 433985 > 5-Bromo-2-furaldehyde > 174.98 $$$$ 8 8 0 0 0 1 V2000 0.8069 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3690 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3690 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.1724 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5276 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0897 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.4931 -1.6862 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8552 -0.3966 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00159503 > ALDRICH > 579289 > 5-Iodo-2-furaldehyde > 221.98 $$$$ 10 10 0 0 0 1 V2000 -0.3793 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8172 -0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 1.0862 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2345 1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0.3448 -1.6345 0.0000 N 0 0 3 0 0 0 0 0 0 -2.1483 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 1.5241 -0.7793 0.0000 N 0 0 0 0 0 0 0 0 0 1.9414 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6655 3.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0.3448 -3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00159623 > DiscoveryCPR > CQG9623 > 1,3,5-TRIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE > 138.169 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.5767 -0.6816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 -0.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 -1.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 1 5 1 0 6 7 2 0 5 6 1 0 3 8 1 0 6 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00159629 > DiscoveryCPR > CQG9629 > 5-METHYL-2 H-PYRAZOLE-3-CARBALDEHYDE > 110.115 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0120 -1.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -0.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 1.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 3.4798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00159635 > DiscoveryCPR > CQG9635 > 1,3-DIMETHYL-1H-PYRAZOLE-4-CARBALDEHYDE > 124.142 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7125 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 4 2 0 0 0 0 8 2 1 0 0 0 0 9 5 2 0 0 0 0 10 8 2 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 8 1 0 0 0 0 4 6 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00160585 > ALDRICH > 493996 > 2-Chloro-6-methoxy-3-quinolinecarboxaldehyde > 221.64 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.9667 -6.8417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9667 -8.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6792 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -3.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -3.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 7 9 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00167384 > ALDRICH > 324965 > 4-Pyridinecarboxaldehyde N-oxide > 123.11 $$$$ 13 14 0 0 0 1 V2000 -0.5724 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5690 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0.6690 -1.0483 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8138 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0.6724 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8103 1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 1.9103 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0517 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8138 -2.4759 0.0000 O 0 0 0 0 0 0 0 0 0 1.9103 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0517 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 3.1483 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 4.3897 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 12 13 2 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00168962 > FLUKA > 55083 > 8-Hydroxy-2-quinolinecarboxaldehyde > 173.17 $$$$ 8 8 0 0 0 1 V2000 -0.7310 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0.1241 0.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0.1172 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1690 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 1.4621 0.3897 0.0000 C 0 0 0 0 0 0 0 0 0 1.4690 -1.0552 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8897 0.8655 0.0000 O 0 0 0 0 0 0 0 0 0 2.6172 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173725 > DiscoveryCPR > CQI3725 > 2-METHYL-1H-IMIDAZOLE-4-CARBALDEHYDE > 110.115 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.2793 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 0.9288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -0.9288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 0.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173726 > ALDRICH > 456128 > 4(5)-Imidazolecarboxaldehyde > 96.09 $$$$ 8 8 0 0 0 1 V2000 -0.1690 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0.1793 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 1.0448 -1.3207 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4966 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 1.6379 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7345 1.9207 0.0000 C 0 0 0 0 0 0 0 0 0 2.1552 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6276 -0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00173728 > ALDRICH > 392154 > 4-Methyl-5-imidazolecarboxaldehyde > 110.11 $$$$ 12 13 0 0 0 1 V2000 -0.1379 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0.2448 -1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5724 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0.8690 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9483 -2.0483 0.0000 N 0 0 0 0 0 0 0 0 0 1.6310 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0724 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3621 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 2.2552 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 2.6345 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7931 1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 3.2621 1.8034 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 6 10 2 0 0 0 8 11 2 0 0 0 9 12 1 0 0 0 5 7 1 0 0 0 9 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00175291 > ALDRICH > 533076 > 5-Chloroindole-3-carboxaldehyde > 179.6 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.5779 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -2.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 2.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 0.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 2.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00179896 > ALDRICH > 550337 > 4-Chloro-3-formylcoumarin > 208.6 $$$$ 10 10 0 0 0 0 1 V2000 -1.4185 1.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -0.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 0.4889 0.0000 S 0 0 0 0 0 0