smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[N@H+]1Cc2cc(Cl)cc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488689 170205267 /nfs/dbraw/zinc/20/52/67/170205267.db2.gz HAXVJXKCQKXHNV-SNVBAGLBSA-N 1 2 291.782 2.763 1 30 CFEFLO C=C(C)C[N@@H+]1Cc2cc(Cl)cc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488689 170205268 /nfs/dbraw/zinc/20/52/68/170205268.db2.gz HAXVJXKCQKXHNV-SNVBAGLBSA-N 1 2 291.782 2.763 1 30 CFEFLO CCCCCCCCn1c[nH+]c2c1NC=NC[C@@H]2O ZINC000034633646 581091897 /nfs/dbraw/zinc/09/18/97/581091897.db2.gz AOYMGKKYIWXIHH-LBPRGKRZSA-N 1 2 264.373 2.731 1 30 CFEFLO CC[NH+](CC)CCS/C(=N\O)C(=O)c1ccccc1 ZINC000040828732 184550235 /nfs/dbraw/zinc/55/02/35/184550235.db2.gz IFHYNZRPBHQGGH-PFONDFGASA-N 1 2 280.393 2.732 1 30 CFEFLO C#CC[NH2+]Cc1coc(-c2ccc(Br)cc2)n1 ZINC000072185180 176335869 /nfs/dbraw/zinc/33/58/69/176335869.db2.gz FCCOYJVKUSWNJD-UHFFFAOYSA-N 1 2 291.148 2.827 1 30 CFEFLO Cn1c2ccccc2[nH+]c1CCCCCCC(=O)NO ZINC000096914763 185128975 /nfs/dbraw/zinc/12/89/75/185128975.db2.gz PNFZLYXKDVFENF-UHFFFAOYSA-N 1 2 275.352 2.572 1 30 CFEFLO COc1ccc2c(c1)C(=O)C(=Cc1c[nH]c[nH+]1)CC2 ZINC000038525815 174143822 /nfs/dbraw/zinc/14/38/22/174143822.db2.gz SMXLWHUXYFZXHL-IZZDOVSWSA-N 1 2 254.289 2.631 1 30 CFEFLO O=C1c2ccccc2C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000006530895 170210724 /nfs/dbraw/zinc/21/07/24/170210724.db2.gz BSTVPWNTPZTFKK-LICLKQGHSA-N 1 2 281.315 2.510 1 30 CFEFLO CCCCCCCCn1c[nH+]c2c1NC=NC[C@H]2O ZINC000034633647 581091903 /nfs/dbraw/zinc/09/19/03/581091903.db2.gz AOYMGKKYIWXIHH-GFCCVEGCSA-N 1 2 264.373 2.731 1 30 CFEFLO O=C(CCCCCCc1[nH]c2ccccc2[nH+]1)NO ZINC000096914749 185129499 /nfs/dbraw/zinc/12/94/99/185129499.db2.gz XUKAVFWFVUQTCG-UHFFFAOYSA-N 1 2 261.325 2.561 1 30 CFEFLO N#Cc1ccc(Cn2c[nH+]cc2-c2ccncc2)cc1 ZINC000045368825 175363864 /nfs/dbraw/zinc/36/38/64/175363864.db2.gz JQIVWNYGSDPIRG-UHFFFAOYSA-N 1 2 260.300 2.865 1 30 in-vivo CFEFLO CO/[NH+]=C/c1c(N)ncnc1Oc1ccc2[nH]cc(C)c2c1 ZINC000014949784 170649735 /nfs/dbraw/zinc/64/97/35/170649735.db2.gz HTRQKDMLYNLOMO-IFRROFPPSA-N 1 2 297.318 2.621 1 30 CFEFLO COc1ccc2[nH+]ccc(NN=Cc3cccnc3)c2c1 ZINC000045323821 175359840 /nfs/dbraw/zinc/35/98/40/175359840.db2.gz DGOWVOSCJSZINN-YBFXNURJSA-N 1 2 278.315 2.506 1 30 CFEFLO O/N=C(/c1cccnc1Oc1ccccc1)n1cc[nH+]c1 ZINC000072102906 176315780 /nfs/dbraw/zinc/31/57/80/176315780.db2.gz XZHBARXRWYZSJT-JXAWBTAJSA-N 1 2 280.287 2.755 1 30 CFEFLO C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C(C(C)C)C1 ZINC000005963200 170163776 /nfs/dbraw/zinc/16/37/76/170163776.db2.gz SMWYMIBTHHZDNI-HNNXBMFYSA-N 1 2 285.391 2.918 1 30 CFEFLO C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C(C(C)C)C1 ZINC000005963200 170163777 /nfs/dbraw/zinc/16/37/77/170163777.db2.gz SMWYMIBTHHZDNI-HNNXBMFYSA-N 1 2 285.391 2.918 1 30 CFEFLO COc1ccc2[nH+]ccc(NN=Cc3cccnc3)c2c1 ZINC000048308957 525493666 /nfs/dbraw/zinc/49/36/66/525493666.db2.gz DGOWVOSCJSZINN-ODLFYWEKSA-N 1 2 278.315 2.506 1 30 CFEFLO COc1ccc2[nH+]ccc(NN=Cc3cccc(C)n3)c2c1 ZINC000045191986 175326693 /nfs/dbraw/zinc/32/66/93/175326693.db2.gz CODXYXMMETVFKO-YBFXNURJSA-N 1 2 292.342 2.815 1 30 CFEFLO C=C[C@H]1Cc2[nH+]c(N)nc(N(C)c3ccc(OC)cc3)c2C1 ZINC000096934251 185133380 /nfs/dbraw/zinc/13/33/80/185133380.db2.gz FFYRYDHMGMUZBC-LLVKDONJSA-N 1 2 296.374 2.736 1 30 CFEFLO C=C(C)C[N@H+]1Cc2cc(Cl)cc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495313 170207050 /nfs/dbraw/zinc/20/70/50/170207050.db2.gz HAXVJXKCQKXHNV-JTQLQIEISA-N 1 2 291.782 2.763 1 30 CFEFLO C=C(C)C[N@@H+]1Cc2cc(Cl)cc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495313 170207051 /nfs/dbraw/zinc/20/70/51/170207051.db2.gz HAXVJXKCQKXHNV-JTQLQIEISA-N 1 2 291.782 2.763 1 30 CFEFLO Cc1[nH]c2cc(-c3nnc(SCC#N)o3)ccc2[nH+]1 ZINC000096939220 185133261 /nfs/dbraw/zinc/13/32/61/185133261.db2.gz VJVKIZXEJXZRPC-UHFFFAOYSA-N 1 2 271.305 2.537 1 30 CFEFLO C#CC[N@@H+](C)Cc1coc(-c2ccccc2OCC)n1 ZINC000072184263 176335238 /nfs/dbraw/zinc/33/52/38/176335238.db2.gz BLSAUKOGTAWBCN-UHFFFAOYSA-N 1 2 270.332 2.805 1 30 CFEFLO C#CC[N@H+](C)Cc1coc(-c2ccccc2OCC)n1 ZINC000072184263 176335239 /nfs/dbraw/zinc/33/52/39/176335239.db2.gz BLSAUKOGTAWBCN-UHFFFAOYSA-N 1 2 270.332 2.805 1 30 CFEFLO [NH2+]=C(NO)NN=Cc1c2ccccc2cc2ccccc21 ZINC000071340611 176130506 /nfs/dbraw/zinc/13/05/06/176130506.db2.gz GOCTUGIWXNLYAT-VCHYOVAHSA-N 1 2 278.315 2.830 1 30 CFEFLO CCC(C)(C)[NH+]=C(Nc1cccnc1)Nc1ncccn1 ZINC000095787197 185028148 /nfs/dbraw/zinc/02/81/48/185028148.db2.gz WWZMIYMLQPGPBH-UHFFFAOYSA-N 1 2 284.367 2.749 1 30 CFEFLO Nc1[nH+]c(-c2cccnc2)cn1/N=C/c1ccc(F)cc1 ZINC000045358757 175362538 /nfs/dbraw/zinc/36/25/38/175362538.db2.gz AANSYWQKMPCTLK-UFWORHAWSA-N 1 2 281.294 2.549 1 30 CFEFLO O=C(CCCCCCc1[nH]c2ccc(F)cc2[nH+]1)NO ZINC000096914751 185129201 /nfs/dbraw/zinc/12/92/01/185129201.db2.gz WNNPOWWTSJFMKN-UHFFFAOYSA-N 1 2 279.315 2.700 1 30 CFEFLO C=C[C@@H]1Cc2[nH+]c(N)nc(N(C)c3ccc(OC)cc3)c2C1 ZINC000096934252 185133149 /nfs/dbraw/zinc/13/31/49/185133149.db2.gz FFYRYDHMGMUZBC-NSHDSACASA-N 1 2 296.374 2.736 1 30 CFEFLO COc1ccc2[nH+]ccc(NN=Cc3ccncc3)c2c1 ZINC000045190594 175326425 /nfs/dbraw/zinc/32/64/25/175326425.db2.gz HGWHFXSGGKVTNO-YBFXNURJSA-N 1 2 278.315 2.506 1 30 CFEFLO Cc1cc(NN=Cc2ccccn2)c2cc(F)ccc2[nH+]1 ZINC000045189113 175326479 /nfs/dbraw/zinc/32/64/79/175326479.db2.gz DJUBUNFYQDBQIB-VXLYETTFSA-N 1 2 280.306 2.945 1 30 CFEFLO CC(C)n1nc(-c2ccc(F)c(C#N)c2)c2c1nc[nH+]c2N ZINC000064503907 520066350 /nfs/dbraw/zinc/06/63/50/520066350.db2.gz VMZGXVLGNHMKLW-UHFFFAOYSA-N 1 2 296.309 2.667 1 30 CFEFLO