smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1OC)C[C@](C)(O)C3 ZINC000004293356 552457013 /nfs/dbraw/zinc/45/70/13/552457013.db2.gz OLPGXNLHFAJTBC-UWLYPLQBSA-N -1 1 530.526 1.118 40 10 KDCBMM COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1OC)C[C@](C)(O)C3 ZINC000004293357 552457002 /nfs/dbraw/zinc/45/70/02/552457002.db2.gz OLPGXNLHFAJTBC-YEHZAZAOSA-N -1 1 530.526 1.118 40 10 KDCBMM COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1OC)C[C@](C)(O)C3 ZINC000004293358 552457021 /nfs/dbraw/zinc/45/70/21/552457021.db2.gz OLPGXNLHFAJTBC-RUXWFCBASA-N -1 1 530.526 1.118 40 10 KDCBMM COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1OC)C[C@](C)(O)C3 ZINC000004293359 552456993 /nfs/dbraw/zinc/45/69/93/552456993.db2.gz OLPGXNLHFAJTBC-MOSNIITNSA-N -1 1 530.526 1.118 40 10 KDCBMM COc1c(I)cc(I)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000006905784 552977640 /nfs/dbraw/zinc/97/76/40/552977640.db2.gz XWGRYOPZDNTMFO-UHFFFAOYSA-N -1 1 514.082 1.819 40 10 KDCBMM O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c(CN3CCCC3)c([O-])c(C[NH+]3CCCC3)c([O-])c12 ZINC000071387189 553635750 /nfs/dbraw/zinc/63/57/50/553635750.db2.gz XHWRQXJLYSFVAP-QVBFNDMOSA-N -1 1 598.649 1.242 40 10 KDCBMM COC(=O)[C@@H]1c2cc3c(c([O-])c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000085540240 553683199 /nfs/dbraw/zinc/68/31/99/553683199.db2.gz KGTDRFCXGRULNK-JYOBTZKQSA-N -1 1 787.812 1.138 40 10 in-man KDCBMM COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1OC)C[C@](C)(O)C3 ZINC000103217504 555340799 /nfs/dbraw/zinc/34/07/99/555340799.db2.gz OLPGXNLHFAJTBC-JZTZKYLBSA-N -1 1 530.526 1.118 40 10 KDCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000113830734 571442385 /nfs/dbraw/zinc/44/23/85/571442385.db2.gz AZDRXSNPBYNMEQ-GHRIWEEISA-N -1 1 516.605 1.835 40 10 KDCBMM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)c(N3CCN(C)CC3)cc2n(C)c1=O ZINC000408526298 572157061 /nfs/dbraw/zinc/15/70/61/572157061.db2.gz BNYMRMBCWTZWAN-HTXNQAPBSA-N -1 1 517.590 1.246 40 10 KDCBMM CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CCN(C)CC2)n(C)c(=O)n3C)C1=O ZINC000408526564 572157794 /nfs/dbraw/zinc/15/77/94/572157794.db2.gz BMQFTBREHVELCK-FBMGVBCBSA-N -1 1 517.590 1.770 40 10 KDCBMM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)C2=O)cc1 ZINC000408526651 572157850 /nfs/dbraw/zinc/15/78/50/572157850.db2.gz CWRCHHMYHCRSGY-SDXDJHTJSA-N -1 1 519.562 1.216 40 10 KDCBMM Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)C2=O)c1 ZINC000408526849 572158977 /nfs/dbraw/zinc/15/89/77/572158977.db2.gz DEPIMDFKZUGEIH-OBGWFSINSA-N -1 1 517.590 1.824 40 10 KDCBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)C2=O)cc1C ZINC000408527489 572160204 /nfs/dbraw/zinc/16/02/04/572160204.db2.gz FWHKMUWSKTURLL-XDJHFCHBSA-N -1 1 517.590 1.824 40 10 KDCBMM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c(N3CCN(C)CC3)cc2n(C)c1=O ZINC000408530068 572170513 /nfs/dbraw/zinc/17/05/13/572170513.db2.gz INPCESHHYXSLLQ-SAPNQHFASA-N -1 1 568.432 1.970 40 10 KDCBMM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCN(C)CC3)C2=O)cc1 ZINC000408530957 572173846 /nfs/dbraw/zinc/17/38/46/572173846.db2.gz NBAVGINFPDTAHC-SAPNQHFASA-N -1 1 505.535 1.998 40 10 KDCBMM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)c(N3CCN(C)CC3)cc2n(C)c1=O ZINC000408533619 572184002 /nfs/dbraw/zinc/18/40/02/572184002.db2.gz OPFSSBMOXRKHEV-CCEZHUSRSA-N -1 1 523.981 1.861 40 10 KDCBMM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CCN(C)CC2)n(C)c(=O)n3C)C1=O ZINC000408534437 572186137 /nfs/dbraw/zinc/18/61/37/572186137.db2.gz QVVRSQBXJRPOHK-FOCLMDBBSA-N -1 1 519.562 1.216 40 10 KDCBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408535490 572188788 /nfs/dbraw/zinc/18/87/88/572188788.db2.gz YOMMKRDQQHDRNQ-OBGWFSINSA-N -1 1 517.590 1.824 40 10 KDCBMM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)C2=O)c1 ZINC000408537264 572193655 /nfs/dbraw/zinc/19/36/55/572193655.db2.gz ZTQARZMTFNPQSA-OBGWFSINSA-N -1 1 503.563 1.516 40 10 KDCBMM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c(N3CCN(C)CC3)cc2n(C)c1=O ZINC000408538072 572197107 /nfs/dbraw/zinc/19/71/07/572197107.db2.gz ITUSQDOKAUTBLA-VKAVYKQESA-N -1 1 523.981 1.861 40 10 KDCBMM CNc1c(I)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1I ZINC000408743351 1066397046 /nfs/dbraw/zinc/39/70/46/1066397046.db2.gz VTGNGLAOBWQAFW-UHFFFAOYSA-N -1 1 513.098 1.852 40 10 KDCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408753447 1066396974 /nfs/dbraw/zinc/39/69/74/1066396974.db2.gz IVIDYPVGQOPOEE-UHFFFAOYSA-N -1 1 526.277 1.883 40 10 KDCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408753447 1066396959 /nfs/dbraw/zinc/39/69/59/1066396959.db2.gz IVIDYPVGQOPOEE-UHFFFAOYSA-N -1 1 526.277 1.883 40 10 KDCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408765178 1066397150 /nfs/dbraw/zinc/39/71/50/1066397150.db2.gz ZWCRERZGTAQCAK-UHFFFAOYSA-N -1 1 526.277 1.883 40 10 KDCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408765178 1066397137 /nfs/dbraw/zinc/39/71/37/1066397137.db2.gz ZWCRERZGTAQCAK-UHFFFAOYSA-N -1 1 526.277 1.883 40 10 KDCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408878341 1066209681 /nfs/dbraw/zinc/20/96/81/1066209681.db2.gz ARAVFMFGPRTSBG-UHFFFAOYSA-N -1 1 589.345 1.890 40 10 KDCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408885808 1066397755 /nfs/dbraw/zinc/39/77/55/1066397755.db2.gz BCNAOVGDIYVVJF-UHFFFAOYSA-N -1 1 573.277 1.725 40 10 KDCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408885808 1066397736 /nfs/dbraw/zinc/39/77/36/1066397736.db2.gz BCNAOVGDIYVVJF-UHFFFAOYSA-N -1 1 573.277 1.725 40 10 KDCBMM COC(=O)COc1c(I)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1I ZINC000408908168 1066397483 /nfs/dbraw/zinc/39/74/83/1066397483.db2.gz BJEVPAOOQZNYQN-FPYGCLRLSA-N -1 1 586.145 1.704 40 10 KDCBMM CCOC(=O)COc1c(I)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000408913725 1066209640 /nfs/dbraw/zinc/20/96/40/1066209640.db2.gz NIQQUDJPKAXHAN-BJMVGYQFSA-N -1 1 504.302 1.498 40 10 KDCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000408923546 1066397654 /nfs/dbraw/zinc/39/76/54/1066397654.db2.gz JMEZBXWOJWCBAO-UHFFFAOYSA-N -1 1 538.332 1.933 40 10 KDCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000408923546 1066397643 /nfs/dbraw/zinc/39/76/43/1066397643.db2.gz JMEZBXWOJWCBAO-UHFFFAOYSA-N -1 1 538.332 1.933 40 10 KDCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000408926156 1066397794 /nfs/dbraw/zinc/39/77/94/1066397794.db2.gz VOUSUHAWBCAGCZ-UHFFFAOYSA-N -1 1 509.949 1.989 40 10 KDCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409071894 1066401706 /nfs/dbraw/zinc/40/17/06/1066401706.db2.gz QLDLSQAEISVELT-UHFFFAOYSA-N -1 1 528.280 1.817 40 10 KDCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409071894 1066401701 /nfs/dbraw/zinc/40/17/01/1066401701.db2.gz QLDLSQAEISVELT-UHFFFAOYSA-N -1 1 528.280 1.817 40 10 KDCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409074890 1066401782 /nfs/dbraw/zinc/40/17/82/1066401782.db2.gz NUCLOQJZCWNPQZ-UHFFFAOYSA-N -1 1 544.348 1.982 40 10 KDCBMM