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view mayachemtools/data/AromaticRings.sdf @ 0:73ae111cf86f draft
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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 11:55:01 -0500 |
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Furan MayaChem12210713042D 5 5 0 0 0 0 0 0 0 0999 V2000 -2.3792 1.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 M END > <Cmpd_ID> Furan $$$$ Benzofuran MayaChem12210713052D 9 10 0 0 0 0 0 0 0 0999 V2000 2.3625 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 2.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 M END > <Cmpd_ID> Benzofuran $$$$ Isobenzofuran MayaChem12210713052D 9 10 0 0 0 0 0 0 0 0999 V2000 5.1194 2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3360 1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 2.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 6 7 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 1 2 1 0 0 0 0 6 4 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 M END > <Cmpd_ID> Isobenzofuran $$$$ Pyrrole MayaChem12210713052D 6 6 0 0 0 0 0 0 0 0999 V2000 -2.2833 -1.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6140 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -2.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 M END > <Cmpd_ID> Pyrrole $$$$ Indole MayaChem12210713062D 10 11 0 0 0 0 0 0 0 0999 V2000 2.4583 -2.3458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1276 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -1.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 1 10 1 0 0 0 0 M END > <Cmpd_ID> Indole $$$$ Isoindole MayaChem12210713062D 10 11 0 0 0 0 0 0 0 0999 V2000 5.2152 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 -2.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4338 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6425 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 -1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4318 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9198 -1.2661 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7417 -1.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 1 2 1 0 0 0 0 6 4 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 1 2 0 0 0 0 9 10 1 0 0 0 0 M END > <Cmpd_ID> Isoindole $$$$ Thiophene MayaChem12210713062D 5 5 0 0 0 0 0 0 0 0999 V2000 -2.1542 -5.5708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -5.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 -5.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 M END > <Cmpd_ID> Thiophene $$$$ Benzothiophene MayaChem12210713072D 9 10 0 0 0 0 0 0 0 0999 V2000 2.5875 -6.0041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 -5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -4.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -5.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 -5.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 M END > <Cmpd_ID> Benzothiophene $$$$ Isobenzothiophene MayaChem12210713082D 9 10 0 0 0 0 0 0 0 0999 V2000 5.3444 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -5.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 -5.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 -4.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -4.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 -4.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7698 -5.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5610 -5.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 -4.9244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 6 7 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 1 2 1 0 0 0 0 6 4 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 M END > <Cmpd_ID> Isobenzothiophene $$$$ Imidazole MayaChem12210713082D 6 6 0 0 0 0 0 0 0 0999 V2000 -2.0667 -8.9750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3974 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -7.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -7.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -9.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 M END > <Cmpd_ID> Imidazole $$$$ Benzimidazole MayaChem12210713092D 10 11 0 0 0 0 0 0 0 0999 V2000 2.6750 -9.4083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3443 -8.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -8.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -8.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -8.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -7.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 -7.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -8.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -9.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -10.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 1 10 1 0 0 0 0 M END > <Cmpd_ID> Benzimidazole $$$$ Purine MayaChem12210713112D 10 11 0 0 0 0 0 0 0 0999 V2000 7.4500 -9.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1193 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -8.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0407 -8.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 -7.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6739 -7.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -8.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -9.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -10.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 1 10 1 0 0 0 0 M END > <Cmpd_ID> Purine $$$$ Pyrazole MayaChem12210713112D 6 6 0 0 0 0 0 0 0 0999 V2000 -2.0625 -12.7250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3932 -12.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -11.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -11.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -12.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -13.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 M END > <Cmpd_ID> Pyrazole $$$$ Indazole MayaChem12210713122D 10 11 0 0 0 0 0 0 0 0999 V2000 2.6792 -13.1583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3485 -12.6758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -11.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -12.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -11.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 -11.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -11.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -12.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -12.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -13.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 1 10 1 0 0 0 0 M END > <Cmpd_ID> Indazole $$$$ Oxazole MayaChem12210713122D 5 5 0 0 0 0 0 0 0 0999 V2000 -1.6083 -16.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -15.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -15.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -15.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -15.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 M END > <Cmpd_ID> Oxazole $$$$ Benzoxazole MayaChem12210713132D 9 10 0 0 0 0 0 0 0 0999 V2000 3.1333 -16.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 -16.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -15.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -16.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -15.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -14.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -15.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -15.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -16.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 M END > <Cmpd_ID> Benzoxazole $$$$ Isoxazole MayaChem12210713142D 5 5 0 0 0 0 0 0 0 0999 V2000 6.4833 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1526 -15.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 -15.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 M END > <Cmpd_ID> Isoxazole $$$$ Benzisoxazole MayaChem12210713142D 9 10 0 0 0 0 0 0 0 0999 V2000 11.2250 -16.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8943 -16.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6375 -15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5557 -16.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8157 -15.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2623 -14.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4489 -14.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -15.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7444 -16.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 M END > <Cmpd_ID> Benzisoxazole $$$$ Thiazole MayaChem12210713142D 5 5 0 0 0 0 0 0 0 0999 V2000 -1.7083 -19.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -18.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -17.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -17.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 -18.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 M END > <Cmpd_ID> Thiazole $$$$ Benzothiazole MayaChem12210713152D 9 10 0 0 0 0 0 0 0 0999 V2000 3.0333 -19.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 -19.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -18.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -19.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -18.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -17.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -17.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -18.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -19.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 4 1 1 0 0 0 0 7 8 1 0 0 0 0 2 3 2 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 M END > <Cmpd_ID> Benzothiazole $$$$ Benzene MayaChem12210713212D 6 6 0 0 0 0 0 0 0 0999 V2000 -4.1264 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1276 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 1.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 M END > <Cmpd_ID> Benzene $$$$ Naphthalene MayaChem12210713242D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.5014 1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 5 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 M END > <Cmpd_ID> Naphthalene $$$$ Anthracene MayaChem12210713242D 14 16 0 0 0 0 0 0 0 0999 V2000 4.2444 2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3877 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8244 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 2.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8130 2.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 1 2 2 0 0 0 0 9 8 2 0 0 0 0 8 5 1 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > <Cmpd_ID> Anthracene $$$$ Pyridine MayaChem12210713242D 6 6 0 0 0 0 0 0 0 0999 V2000 -3.9973 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -2.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 M END > <Cmpd_ID> Pyridine $$$$ Quinoline MayaChem12210713252D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.5306 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 -2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -2.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 5 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 M END > <Cmpd_ID> Quinoline $$$$ Isoquinoline MayaChem12210713252D 10 11 0 0 0 0 0 0 0 0999 V2000 4.5277 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 -1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3861 -1.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6654 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 5 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 M END > <Cmpd_ID> Isoquinoline $$$$ Pyrazine MayaChem12210713252D 6 6 0 0 0 0 0 0 0 0999 V2000 -4.1931 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 -5.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -6.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 -5.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 -4.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 -4.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 M END > <Cmpd_ID> Pyrazine $$$$ Quinoxaline MayaChem12210713262D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.5681 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -5.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -6.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 -4.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -4.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -5.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 -6.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -5.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -4.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 5 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 M END > <Cmpd_ID> Quinoxaline $$$$ Acridine MayaChem12210713262D 14 16 0 0 0 0 0 0 0 0999 V2000 4.1777 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -5.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -6.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -4.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -4.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 -5.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -6.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0313 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -5.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7577 -6.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4773 -5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4696 -4.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7463 -4.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 1 2 2 0 0 0 0 9 8 2 0 0 0 0 8 5 1 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > <Cmpd_ID> Acridine $$$$ Pyrimidine MayaChem12210713262D 6 6 0 0 0 0 0 0 0 0999 V2000 -4.0223 -8.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 -9.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 -9.6319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -9.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -8.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 M END > <Cmpd_ID> Pyrimidine $$$$ Quinazoline MayaChem12210713272D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.3973 -8.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -9.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -9.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -7.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -8.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -9.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -9.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -8.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -7.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 5 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 M END > <Cmpd_ID> Quinazoline $$$$ Pyridazine MayaChem12210713272D 6 6 0 0 0 0 0 0 0 0999 V2000 -4.0639 -11.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -12.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -13.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -12.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 -11.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 -11.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 M END > <Cmpd_ID> Pyridazine $$$$ Cinnoline MayaChem12210713272D 10 11 0 0 0 0 0 0 0 0999 V2000 -0.4389 -11.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -12.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -12.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -11.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 -11.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -12.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -12.9550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -12.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -11.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -11.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 1 2 2 0 0 0 0 7 8 2 0 0 0 0 5 4 2 0 0 0 0 8 9 1 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 M END > <Cmpd_ID> Cinnoline $$$$