smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=Nc1cccc2c(=O)[nH][n-]c(=O)c12)c1c(O)[nH]c(=S)[nH]c1=O ZINC000009873576 661335225 /nfs/dbraw/zinc/33/52/25/661335225.db2.gz BJHKDCXWLITHFX-UHFFFAOYSA-N -1 2 359.367 -0.177 20 0 FBADLM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CC(N)=O)c1 ZINC000042793335 484407781 /nfs/dbraw/zinc/40/77/81/484407781.db2.gz JOJXLBDCZUSRNE-UHFFFAOYSA-N -1 2 354.344 -0.124 20 0 FBADLM O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cn[nH]n1 ZINC000047832334 483748459 /nfs/dbraw/zinc/74/84/59/483748459.db2.gz YBBJXMXSLDHJOW-UHFFFAOYSA-N -1 2 365.419 -0.919 20 0 FBADLM COCCCNC(=O)NNS(=O)(=O)c1cc(C(=O)[O-])c(O)cc1C ZINC000064940855 484439435 /nfs/dbraw/zinc/43/94/35/484439435.db2.gz XSVHOPQYGXMHFH-UHFFFAOYSA-N -1 2 361.376 -0.072 20 0 FBADLM CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H](O)C(=O)[O-])c1 ZINC000090263009 243128930 /nfs/dbraw/zinc/12/89/30/243128930.db2.gz 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20 0 FBADLM CCn1cc(S(=O)(=O)Nc2cnn(CC(=O)NC)c2)cc1C(=O)[O-] ZINC000270991397 660526556 /nfs/dbraw/zinc/52/65/56/660526556.db2.gz AEYQVCMIKFIMGY-UHFFFAOYSA-N -1 2 355.376 -0.051 20 0 FBADLM CSCC[C@@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000274918381 483662756 /nfs/dbraw/zinc/66/27/56/483662756.db2.gz MGHUFLDBYGBMTJ-MRVPVSSYSA-N -1 2 374.400 -0.079 20 0 FBADLM CSCC[C@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000274918383 483662641 /nfs/dbraw/zinc/66/26/41/483662641.db2.gz MGHUFLDBYGBMTJ-QMMMGPOBSA-N -1 2 374.400 -0.079 20 0 FBADLM O=C([O-])CSCCNS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000274920863 483662717 /nfs/dbraw/zinc/66/27/17/483662717.db2.gz ATNHRIAPMCSQKN-UHFFFAOYSA-N -1 2 360.373 -0.468 20 0 FBADLM O=C([O-])[C@H]1CSCN1S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000274939419 483663319 /nfs/dbraw/zinc/66/33/19/483663319.db2.gz GANYLFLRFQCVHX-SSDOTTSWSA-N -1 2 358.357 -0.416 20 0 FBADLM O=C([O-])[C@@H]1CSCN1S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000274939426 483663007 /nfs/dbraw/zinc/66/30/07/483663007.db2.gz GANYLFLRFQCVHX-ZETCQYMHSA-N -1 2 358.357 -0.416 20 0 FBADLM CCC(=O)C[C@@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000275031726 483664955 /nfs/dbraw/zinc/66/49/55/483664955.db2.gz QDRAGVCTYRJZJJ-SECBINFHSA-N -1 2 370.343 -0.463 20 0 FBADLM CCC(=O)C[C@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000275032758 483664715 /nfs/dbraw/zinc/66/47/15/483664715.db2.gz QDRAGVCTYRJZJJ-VIFPVBQESA-N -1 2 370.343 -0.463 20 0 FBADLM COCC[C@@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000275038445 483665030 /nfs/dbraw/zinc/66/50/30/483665030.db2.gz GNQPWGCUOVBPHZ-MRVPVSSYSA-N -1 2 358.332 -0.796 20 0 FBADLM COCC[C@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000275038446 483665179 /nfs/dbraw/zinc/66/51/79/483665179.db2.gz GNQPWGCUOVBPHZ-QMMMGPOBSA-N -1 2 358.332 -0.796 20 0 FBADLM COCCN([C@H](C)C(=O)[O-])S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000275117577 483666797 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354.344 -0.080 20 0 FBADLM C[C@H]1[C@@H](C(=O)[O-])CCN1S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000282404808 244257857 /nfs/dbraw/zinc/25/78/57/244257857.db2.gz ZHTWKQDSTZGHRK-XPUUQOCRSA-N -1 2 354.344 -0.080 20 0 FBADLM O=C([O-])[C@H](CC1CC1)NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000285025030 483710878 /nfs/dbraw/zinc/71/08/78/483710878.db2.gz IFTFNAKTXKYOON-VIFPVBQESA-N -1 2 354.344 -0.032 20 0 FBADLM O=C([O-])[C@@H](CC1CC1)NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000287452763 483752396 /nfs/dbraw/zinc/75/23/96/483752396.db2.gz IFTFNAKTXKYOON-SECBINFHSA-N -1 2 354.344 -0.032 20 0 FBADLM CCOC[C@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000290759089 483800401 /nfs/dbraw/zinc/80/04/01/483800401.db2.gz ZEJWPNKTXSDVKS-QMMMGPOBSA-N -1 2 358.332 -0.796 20 0 FBADLM CCOC[C@@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-] ZINC000291048552 244390544 /nfs/dbraw/zinc/39/05/44/244390544.db2.gz ZEJWPNKTXSDVKS-MRVPVSSYSA-N -1 2 358.332 -0.796 20 0 FBADLM Cn1cc(S(=O)(=O)Nc2cnn(CC(=O)NC3CC3)c2)cc1C(=O)[O-] ZINC000298852482 483914140 /nfs/dbraw/zinc/91/41/40/483914140.db2.gz LZSGXYQYWZZCOS-UHFFFAOYSA-N -1 2 367.387 -0.001 20 0 FBADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(CC(=O)NC3CC3)c2)c[nH]1 ZINC000299611285 483915428 /nfs/dbraw/zinc/91/54/28/483915428.db2.gz OMTNIWIKEJEBOI-UHFFFAOYSA-N -1 2 353.360 -0.011 20 0 FBADLM CN(C)C(=O)Cn1ccc(NS(=O)(=O)c2cc(C(=O)[O-])n(C)c2)n1 ZINC000299624873 483866450 /nfs/dbraw/zinc/86/64/50/483866450.db2.gz RCXAVHYLNBUJBM-UHFFFAOYSA-N -1 2 355.376 -0.191 20 0 FBADLM NS(=O)(=O)c1cccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)c1 ZINC000319509869 600673509 /nfs/dbraw/zinc/67/35/09/600673509.db2.gz HWDLIHUXLYKIPQ-UHFFFAOYSA-N -1 2 360.373 -0.584 20 0 FBADLM NS(=O)(=O)c1ccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)cc1 ZINC000319562181 600672091 /nfs/dbraw/zinc/67/20/91/600672091.db2.gz FZJNPFOJRZMUPW-UHFFFAOYSA-N -1 2 360.373 -0.584 20 0 FBADLM NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)c1 ZINC000321324784 600530422 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COc1ccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)cc1C(N)=O ZINC000325129080 600530331 /nfs/dbraw/zinc/53/03/31/600530331.db2.gz HUKIXCLKVWTHQG-UHFFFAOYSA-N -1 2 354.344 -0.124 20 0 FBADLM Cn1nnnc1-c1cccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)c1 ZINC000326834450 600674036 /nfs/dbraw/zinc/67/40/36/600674036.db2.gz BGJVXIPKZVQIBM-UHFFFAOYSA-N -1 2 363.359 -0.041 20 0 FBADLM O=C([O-])Cn1cc(S(=O)(=O)Nc2ccc(C(=O)NCCO)cc2)cn1 ZINC000326903891 600675800 /nfs/dbraw/zinc/67/58/00/600675800.db2.gz MBONJKCSTRHCBY-UHFFFAOYSA-N -1 2 368.371 -0.509 20 0 FBADLM O=C([O-])Cn1cc(S(=O)(=O)Nc2cnn(CC(=O)NC3CC3)c2)cn1 ZINC000327070814 600676157 /nfs/dbraw/zinc/67/61/57/600676157.db2.gz CYBHLMREZFPYIK-UHFFFAOYSA-N -1 2 368.375 -0.756 20 0 FBADLM CC[NH+]1CCN(C(=O)CC2CC[NH+](Cc3nc(=O)n(C)[nH]3)CC2)CC1 ZINC000329370529 484237970 /nfs/dbraw/zinc/23/79/70/484237970.db2.gz AUHKWTKTOODDLA-UHFFFAOYSA-N -1 2 350.467 -0.125 20 0 FBADLM O=C(CNS(=O)(=O)c1ccc(Cl)s1)N1CC[NH+](CCO)CC1 ZINC000331202257 483980836 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