smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000033314272 523962820 /nfs/dbraw/zinc/96/28/20/523962820.db2.gz GYNWWNQVDJSHBY-JCMHNJIXSA-N -1 2 470.481 5.033 40 10 JKCBLM O=C([O-])c1cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1 ZINC000033316797 526342245 /nfs/dbraw/zinc/34/22/45/526342245.db2.gz KXTFCKOVGDISOV-AQTBWJFISA-N -1 2 476.872 5.124 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C([O-])=CC1=O ZINC000018207076 556309999 /nfs/dbraw/zinc/30/99/99/556309999.db2.gz PESWSWSCGFLZLY-WCWDXBQESA-N -1 2 460.581 5.893 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C=C1[O-] ZINC000018207076 556310002 /nfs/dbraw/zinc/31/00/02/556310002.db2.gz PESWSWSCGFLZLY-WCWDXBQESA-N -1 2 460.581 5.893 40 10 JKCBLM O=C([O-])C1=CC(=[NH+]Nc2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000101132174 569783975 /nfs/dbraw/zinc/78/39/75/569783975.db2.gz MRNBDIGPVRKDOB-DQPVQCHKSA-N -1 2 471.407 5.076 40 10 JKCBLM Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000059135312 195390104 /nfs/dbraw/zinc/39/01/04/195390104.db2.gz NOZBIYAIDTWWLX-VXLYETTFSA-N -1 2 481.867 5.092 40 10 JKCBLM Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)c1C ZINC000015223745 555886116 /nfs/dbraw/zinc/88/61/16/555886116.db2.gz XDBJFOKJJUAEFO-GZTJUZNOSA-N -1 2 464.861 5.422 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)C([O-])=CC1=O ZINC000018158789 556296248 /nfs/dbraw/zinc/29/62/48/556296248.db2.gz SSFXNYORPDVCLV-WCWDXBQESA-N -1 2 475.596 5.597 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)C(=O)C=C1[O-] ZINC000018158789 556296250 /nfs/dbraw/zinc/29/62/50/556296250.db2.gz SSFXNYORPDVCLV-WCWDXBQESA-N -1 2 475.596 5.597 40 10 JKCBLM Cc1cccc(NS(=O)(=O)c2ccc(NN=C3c4ccccc4C=C(C(=O)[O-])C3=O)cc2)n1 ZINC000104123485 569841256 /nfs/dbraw/zinc/84/12/56/569841256.db2.gz ORXXNQOAEAEAQN-QPLCGJKRSA-N -1 2 462.487 5.163 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C([O-])=CC1=O ZINC000104090760 569840652 /nfs/dbraw/zinc/84/06/52/569840652.db2.gz PESWSWSCGFLZLY-VHXPQNKSSA-N -1 2 460.581 5.893 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C=C1[O-] ZINC000104090760 569840653 /nfs/dbraw/zinc/84/06/53/569840653.db2.gz PESWSWSCGFLZLY-VHXPQNKSSA-N -1 2 460.581 5.893 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)C([O-])=CC1=O ZINC000104090764 569840657 /nfs/dbraw/zinc/84/06/57/569840657.db2.gz SSFXNYORPDVCLV-VHXPQNKSSA-N -1 2 475.596 5.597 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)C(=O)C=C1[O-] ZINC000104090764 569840658 /nfs/dbraw/zinc/84/06/58/569840658.db2.gz SSFXNYORPDVCLV-VHXPQNKSSA-N -1 2 475.596 5.597 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)C([O-])=CC1=O ZINC000104090776 569840826 /nfs/dbraw/zinc/84/08/26/569840826.db2.gz MZLFIOSNNBVWRF-RQZHXJHFSA-N -1 2 469.567 5.535 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)C(=O)C=C1[O-] ZINC000104090776 569840828 /nfs/dbraw/zinc/84/08/28/569840828.db2.gz MZLFIOSNNBVWRF-RQZHXJHFSA-N -1 2 469.567 5.535 40 10 JKCBLM O=C([O-])C1=CC(=[NH+]Nc2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000104209360 569843103 /nfs/dbraw/zinc/84/31/03/569843103.db2.gz MRNBDIGPVRKDOB-YEUCEMRASA-N -1 2 471.407 5.076 40 10 JKCBLM Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000059105029 195388536 /nfs/dbraw/zinc/38/85/36/195388536.db2.gz LOSGVDFSQUKENB-HYARGMPZSA-N -1 2 470.481 5.087 40 10 JKCBLM Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl ZINC000059135341 195390126 /nfs/dbraw/zinc/39/01/26/195390126.db2.gz IABMDPJYUILQDK-VCHYOVAHSA-N -1 2 481.867 5.092 40 10 JKCBLM Cc1ccc(C(=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000059198240 195394828 /nfs/dbraw/zinc/39/48/28/195394828.db2.gz KKAQERUYNIBAFY-WOJGMQOQSA-N -1 2 495.285 5.222 40 10 JKCBLM Cc1c(C(=O)[O-])cccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000016249937 525664855 /nfs/dbraw/zinc/66/48/55/525664855.db2.gz OMXNLZMTGCPABS-WQRHYEAKSA-N -1 2 495.285 5.222 40 10 JKCBLM CC1=NN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1C=Nc1ccccc1C(=O)[O-] ZINC000408527313 570186388 /nfs/dbraw/zinc/18/63/88/570186388.db2.gz DIAGXHXDBHGRIE-JLPGSUDCSA-N -1 2 455.558 5.571 40 10 JKCBLM Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1C(=O)[O-] ZINC000059104686 195388063 /nfs/dbraw/zinc/38/80/63/195388063.db2.gz GKDACIANXHFFIP-WOJGMQOQSA-N -1 2 450.834 5.113 40 10 JKCBLM O=C([O-])C1=CC(=[NH+]Nc2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000104209364 569843172 /nfs/dbraw/zinc/84/31/72/569843172.db2.gz MRNBDIGPVRKDOB-KEEJTVGESA-N -1 2 471.407 5.076 40 10 JKCBLM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(C(=O)[O-])c3)C2=O)cc1C ZINC000033316863 524925047 /nfs/dbraw/zinc/92/50/47/524925047.db2.gz HFEMBOIBQSTMLH-HMAPJEAMSA-N -1 2 470.481 5.087 40 10 JKCBLM O=C([O-])C1=CC(=[NH+]Nc2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000017721643 556264526 /nfs/dbraw/zinc/26/45/26/556264526.db2.gz MRNBDIGPVRKDOB-JKZRTEGISA-N -1 2 471.407 5.076 40 10 JKCBLM Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000033384683 526090240 /nfs/dbraw/zinc/09/02/40/526090240.db2.gz MYAUAPKQJAIKIO-YVLHZVERSA-N -1 2 481.867 5.092 40 10 JKCBLM Cc1cccc(NS(=O)(=O)c2ccc(NN=C3c4ccccc4C=C(C(=O)[O-])C3=O)cc2)n1 ZINC000004972336 554484053 /nfs/dbraw/zinc/48/40/53/554484053.db2.gz ORXXNQOAEAEAQN-OCEACIFDSA-N -1 2 462.487 5.163 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)C([O-])=CC1=O ZINC000017783036 556266514 /nfs/dbraw/zinc/26/65/14/556266514.db2.gz MZLFIOSNNBVWRF-CYYJNZCTSA-N -1 2 469.567 5.535 40 10 JKCBLM CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)C(=O)C=C1[O-] ZINC000017783036 556266518 /nfs/dbraw/zinc/26/65/18/556266518.db2.gz MZLFIOSNNBVWRF-CYYJNZCTSA-N -1 2 469.567 5.535 40 10 JKCBLM