smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1OCc1ccccc1Cl ZINC000515331173 1071120326 /nfs/dbraw/zinc/12/03/26/1071120326.db2.gz DYZFRWLLGNFNMP-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@H](Oc1ccc(Cl)cc1)c1ccccc1 ZINC000520972566 1071127505 /nfs/dbraw/zinc/12/75/05/1071127505.db2.gz BOCHQTCGCWCRFP-OAQYLSRUSA-N -1 0 500.001 5.356 20 0 KKADRM O=C(Nc1cccc(OCc2cscn2)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000589479758 1071183920 /nfs/dbraw/zinc/18/39/20/1071183920.db2.gz VZTRHUWJYSJDSV-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM CCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)[O-])Cc4ncc(C(C)(C)C)s4)n3)cc2)cc1 ZINC000071296324 562717520 /nfs/dbraw/zinc/71/75/20/562717520.db2.gz FKGBFRNVTCFMGU-UHFFFAOYSA-N -1 0 605.870 8.914 20 0 KKADRM O=C(COc1ccc(-c2ccccc2)cc1Cl)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000498667572 1071188511 /nfs/dbraw/zinc/18/85/11/1071188511.db2.gz OIVVXYVPAPRQPB-UHFFFAOYSA-N -1 0 500.001 5.282 20 0 KKADRM O=C(Nc1cccnc1OCc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000619139029 1071206570 /nfs/dbraw/zinc/20/65/70/1071206570.db2.gz HWELWZHGOONMSC-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM COc1ccc(-c2ccc(Cn3c4ccc(OCc5ccccn5)cc4c(SC(C)(C)C)c3CC(C)(C)C(=O)[O-])cc2)cn1 ZINC000043020737 554297049 /nfs/dbraw/zinc/29/70/49/554297049.db2.gz DGCSBHYGDCRAOB-UHFFFAOYSA-N -1 0 609.792 8.278 20 0 KKADRM CO[C@H]1C=CC[C@H](C)[C@@H](C)S(=O)(=O)[N-]C(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@@H]12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 ZINC001690101441 1069725232 /nfs/dbraw/zinc/72/52/32/1069725232.db2.gz JQNINBDKGLWYMU-PBQLMHFZSA-N -1 0 613.220 5.898 20 0 KKADRM CCOc1cc(/C=C2/CN(C)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC(=O)N(C(C)C)C(C)C ZINC000514295456 1071089328 /nfs/dbraw/zinc/08/93/28/1071089328.db2.gz BFZDXVWXAQOQJK-HMAPJEAMSA-N -1 0 531.653 5.342 20 0 KKADRM O=C(Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000588664445 1071183418 /nfs/dbraw/zinc/18/34/18/1071183418.db2.gz CXDPZUQUKDAUKF-UHFFFAOYSA-N -1 0 500.005 5.117 20 0 KKADRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1OCc1ccc(Cl)cc1 ZINC000014906601 1071191809 /nfs/dbraw/zinc/19/18/09/1071191809.db2.gz OIGKUNWRUDDTEO-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1 ZINC000026488879 1071208135 /nfs/dbraw/zinc/20/81/35/1071208135.db2.gz DDFXMHKXIPBKFY-UHFFFAOYSA-N -1 0 500.001 5.525 20 0 KKADRM C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C)c1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000018329862 1071275158 /nfs/dbraw/zinc/27/51/58/1071275158.db2.gz ITKLYJYSTLXIBC-GFCCVEGCSA-N -1 0 500.005 5.459 20 0 KKADRM C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)c1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000018329895 1071275184 /nfs/dbraw/zinc/27/51/84/1071275184.db2.gz BHIVWXOMHRTAPS-LBPRGKRZSA-N -1 0 500.005 5.459 20 0 KKADRM CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)[O-])O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000098208280 562805964 /nfs/dbraw/zinc/80/59/64/562805964.db2.gz ZTMSSDQFJNEUNG-WMMXXEOUSA-N -1 0 568.519 5.470 20 0 in-vitro KKADRM O=C(Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)Nc1ccc(Oc2ccncc2)c(Cl)c1 ZINC000504747299 1071086028 /nfs/dbraw/zinc/08/60/28/1071086028.db2.gz YRSNAMDCSHCEBV-UHFFFAOYSA-N -1 0 500.001 5.571 20 0 KKADRM O=C(NCc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccnc(Cl)c3)cc2)s1)c1ccccc1 ZINC001260123136 1072918454 /nfs/dbraw/zinc/91/84/54/1072918454.db2.gz HMYFVDCJWSQTGK-UHFFFAOYSA-N -1 0 500.001 5.320 20 0 KKADRM CCOc1cc(/C=C2\CN(C)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC(=O)N(C(C)C)C(C)C ZINC000514295459 1071089504 /nfs/dbraw/zinc/08/95/04/1071089504.db2.gz BFZDXVWXAQOQJK-HYARGMPZSA-N -1 0 531.653 5.342 20 0 KKADRM O=C(Nc1ccc(OCc2ccccn2)c(Cl)c1)c1cccc([N-]S(=O)(=O)c2cccs2)c1 ZINC000519417651 1071121842 /nfs/dbraw/zinc/12/18/42/1071121842.db2.gz LZVNFPRYHPYQMF-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM O=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000586825355 1071180501 /nfs/dbraw/zinc/18/05/01/1071180501.db2.gz WSQVISQNTPUYPK-UHFFFAOYSA-N -1 0 500.005 5.117 20 0 KKADRM C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1C)c1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000018329893 1071275328 /nfs/dbraw/zinc/27/53/28/1071275328.db2.gz BHIVWXOMHRTAPS-GFCCVEGCSA-N -1 0 500.005 5.459 20 0 KKADRM O=C([O-])C[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1 ZINC001184741483 1071299680 /nfs/dbraw/zinc/29/96/80/1071299680.db2.gz NWKPSRWRWPAZDX-HXUWFJFHSA-N -1 0 500.001 5.498 20 0 KKADRM O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000085536974 553682784 /nfs/dbraw/zinc/68/27/84/553682784.db2.gz FMMCHWHNSUBYAV-UHFFFAOYSA-N -1 0 748.128 9.221 20 0 in-man KKADRM COCCOc1cc(Cn2c3ccccc3c(-c3ccc(C(C)(C)C)cc3)c2C(=O)[O-])cc(OCCOC)c1 ZINC000140986729 571455950 /nfs/dbraw/zinc/45/59/50/571455950.db2.gz OIDYMQICWGYEDR-UHFFFAOYSA-N -1 0 531.649 6.403 20 0 investigational KKADRM C[C@H](Sc1nnc(COc2ccccc2Cl)n1C)c1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000018329865 1071275139 /nfs/dbraw/zinc/27/51/39/1071275139.db2.gz ITKLYJYSTLXIBC-LBPRGKRZSA-N -1 0 500.005 5.459 20 0 KKADRM O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000642065449 1072832046 /nfs/dbraw/zinc/83/20/46/1072832046.db2.gz GOCNQJSSMCTLIG-UHFFFAOYSA-N -1 0 500.001 5.987 20 0 KKADRM Cc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1S(=O)(=O)[N-]c1csc(-c2ccncc2)n1 ZINC001259557031 1072918376 /nfs/dbraw/zinc/91/83/76/1072918376.db2.gz LAEXRLJPPZZHLW-UHFFFAOYSA-N -1 0 500.005 5.612 20 0 KKADRM Cn1cc(C(=O)[O-])c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21 ZINC000059069529 562701665 /nfs/dbraw/zinc/70/16/65/562701665.db2.gz RPVDFHPBGBMWID-UHFFFAOYSA-N -1 0 540.447 6.901 20 0 KKADRM Cc1nn(C)c(C)c1-c1c2c(ccc1Cl)c(CCCOc1cc(C)c(Cl)c(C)c1)c1n2[C@H](C)CN(c2cn(C)c3ccc(C(=O)[O-])cc23)C1=O ZINC001690101433 1069725190 /nfs/dbraw/zinc/72/51/90/1069725190.db2.gz BSAYHBZFNXDOIJ-JOCHJYFZSA-N -1 0 712.678 9.005 20 0 KKADRM COc1ccc(NC(=O)c2cnc(-c3ccccc3)s2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000642542636 1072832336 /nfs/dbraw/zinc/83/23/36/1072832336.db2.gz MLFDMZFVHOBDHM-UHFFFAOYSA-N -1 0 500.001 5.525 20 0 KKADRM Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1 ZINC001260344909 1072918601 /nfs/dbraw/zinc/91/86/01/1072918601.db2.gz MISFTQZESXYKHB-UHFFFAOYSA-N -1 0 500.001 5.015 20 0 KKADRM O=C(Nc1cccc(OCc2cscn2)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000505006691 1071085950 /nfs/dbraw/zinc/08/59/50/1071085950.db2.gz VUGFGPMGPLUQES-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1 ZINC000520972565 1071127589 /nfs/dbraw/zinc/12/75/89/1071127589.db2.gz BOCHQTCGCWCRFP-NRFANRHFSA-N -1 0 500.001 5.356 20 0 KKADRM COc1ccc(NC(=O)/C=C\c2nc3ccccc3s2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000913485086 1071180383 /nfs/dbraw/zinc/18/03/83/1071180383.db2.gz HNWMCEZKTABFMZ-SEYXRHQNSA-N -1 0 500.001 5.411 20 0 KKADRM O=C(NCc1ccc(Oc2ccccc2)nc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000624003514 1071207629 /nfs/dbraw/zinc/20/76/29/1071207629.db2.gz DECKULWBVBKWKG-UHFFFAOYSA-N -1 0 500.001 5.320 20 0 KKADRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(COc2ccc(Cl)cc2)cc1 ZINC000641926133 1072831996 /nfs/dbraw/zinc/83/19/96/1072831996.db2.gz TUHYEOZHQMFDDC-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM O=C(Nc1ccc(OCc2ccncc2)cc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000591207493 1071183977 /nfs/dbraw/zinc/18/39/77/1071183977.db2.gz VOFOSNQRDDSWKA-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM Cc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1S(=O)(=O)[N-]c1cc(-c2ccncn2)cs1 ZINC001259556079 1072918486 /nfs/dbraw/zinc/91/84/86/1072918486.db2.gz KRHUXOHDVVOAKE-UHFFFAOYSA-N -1 0 500.005 5.612 20 0 KKADRM O=C(Nc1cccc(OCc2cccnc2)c1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000614296306 1071082471 /nfs/dbraw/zinc/08/24/71/1071082471.db2.gz CCCDOIIARHIQJX-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM Cc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3cc(-c4ccc(Cl)cc4)on3)s2)c(C)c1 ZINC000484329591 1071166506 /nfs/dbraw/zinc/16/65/06/1071166506.db2.gz IYLCHMWISCUHHM-UHFFFAOYSA-N -1 0 500.005 5.446 20 0 KKADRM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(-c4nccs4)cc3)ccc2Cl)cc1 ZINC000025448056 1071306298 /nfs/dbraw/zinc/30/62/98/1071306298.db2.gz QRCCMHWOSDNZIA-UHFFFAOYSA-N -1 0 500.001 5.525 20 0 KKADRM COc1cc(-c2cc3[n-]c(Cc4nc5cc(Cl)ccc5s4)nc(=O)c3s2)cc(OC)c1OC ZINC000614443037 1071084111 /nfs/dbraw/zinc/08/41/11/1071084111.db2.gz ONRFTGHTABLOJC-UHFFFAOYSA-N -1 0 500.001 5.531 20 0 KKADRM COc1ccc(NC(=O)/C=C/c2nc3ccccc3s2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000913485085 1071180328 /nfs/dbraw/zinc/18/03/28/1071180328.db2.gz HNWMCEZKTABFMZ-OUKQBFOZSA-N -1 0 500.001 5.411 20 0 KKADRM O=C(NCc1ccnc(Oc2ccccc2)c1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000642555966 1072832260 /nfs/dbraw/zinc/83/22/60/1072832260.db2.gz PDWGGLKBVNGADC-UHFFFAOYSA-N -1 0 500.001 5.320 20 0 KKADRM Cc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3cc(-c4cccc(Cl)c4)no3)s2)c(C)c1 ZINC000482265118 1072919367 /nfs/dbraw/zinc/91/93/67/1072919367.db2.gz DWRXCFDIMWCKMP-UHFFFAOYSA-N -1 0 500.005 5.446 20 0 KKADRM O=C(Nc1ccc(OCc2cccnc2)cc1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000728552585 1069849294 /nfs/dbraw/zinc/84/92/94/1069849294.db2.gz IRULHPLICQWRPS-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM O=C(CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000514379989 1071101743 /nfs/dbraw/zinc/10/17/43/1071101743.db2.gz GONMEUJWALNHBK-UHFFFAOYSA-N -1 0 582.773 5.373 20 0 KKADRM Cc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3cc(-c4cccc(Cl)c4)on3)s2)c(C)c1 ZINC000507270367 1071122862 /nfs/dbraw/zinc/12/28/62/1071122862.db2.gz PLRUBNINTLGEDI-UHFFFAOYSA-N -1 0 500.005 5.446 20 0 KKADRM O=C(Nc1cccc(OCc2cscn2)c1)c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000524328074 1071145937 /nfs/dbraw/zinc/14/59/37/1071145937.db2.gz RJHAUAOZUREHPJ-UHFFFAOYSA-N -1 0 500.001 5.429 20 0 KKADRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2scnc2-c2ccccc2)c1 ZINC000524125848 1071145213 /nfs/dbraw/zinc/14/52/13/1071145213.db2.gz LVGWGJYAKQHSSW-UHFFFAOYSA-N -1 0 500.001 5.525 20 0 KKADRM O=C([O-])C[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1 ZINC001184741482 1071299924 /nfs/dbraw/zinc/29/99/24/1071299924.db2.gz NWKPSRWRWPAZDX-FQEVSTJZSA-N -1 0 500.001 5.498 20 0 KKADRM Cc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3cc(-c4ccccc4Cl)on3)s2)c(C)c1 ZINC000482296604 1071185116 /nfs/dbraw/zinc/18/51/16/1071185116.db2.gz SKOSYCPSAZFQBP-UHFFFAOYSA-N -1 0 500.005 5.446 20 0 KKADRM COc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 ZINC000499518448 1071189198 /nfs/dbraw/zinc/18/91/98/1071189198.db2.gz NZVWOMUIBDTPKS-UHFFFAOYSA-N -1 0 500.001 5.525 20 0 KKADRM CC(=O)Nc1cc(NC(=O)c2cc3ccccc3cc2[N-]S(=O)(=O)c2cccs2)ccc1Cl ZINC000920350829 1071203225 /nfs/dbraw/zinc/20/32/25/1071203225.db2.gz KNIOLLSQNDANBK-UHFFFAOYSA-N -1 0 500.001 5.566 20 0 KKADRM CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3cc2[N-]S(=O)(=O)c2cccs2)cc1Cl ZINC000025325354 1071305581 /nfs/dbraw/zinc/30/55/81/1071305581.db2.gz ONUDHUINPLMCLM-UHFFFAOYSA-N -1 0 500.001 5.566 20 0 KKADRM