smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)[N-]C1=S ZINC000006938204 570750946 /nfs/dbraw/zinc/75/09/46/570750946.db2.gz XIWFHRUIAYYQOX-XYOKQWHBSA-N -1 1 395.267 4.740 40 10 GJCBMM O=C1[N-]C(=S)S/C1=C\c1cc(Cl)ccc1OCc1cccc(F)c1 ZINC000408531157 231051956 /nfs/dbraw/zinc/05/19/56/231051956.db2.gz ONYWIBZTZSYRSO-NVNXTCNLSA-N -1 1 379.865 4.547 40 10 GJCBMM Cc1cc([C@H]2NC[C@H](C(=O)[O-])S2)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000408977839 231140496 /nfs/dbraw/zinc/14/04/96/231140496.db2.gz KEDYCBQSZLRFBX-RTWAWAEBSA-N -1 1 378.497 4.549 40 10 GJCBMM Cc1cc([C@H]2NC[C@@H](C(=O)[O-])S2)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000408977841 231140551 /nfs/dbraw/zinc/14/05/51/231140551.db2.gz KEDYCBQSZLRFBX-SFTDATJTSA-N -1 1 378.497 4.549 40 10 GJCBMM O=C1[N-]C(=S)SC1=CC1=CC(=NNc2ccccc2Cl)C=CC1=O ZINC000408727179 231106784 /nfs/dbraw/zinc/10/67/84/231106784.db2.gz VAXBGJGEZOULBR-RKXUONLDSA-N -1 1 375.862 4.950 40 10 GJCBMM CCOC(=O)c1cccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)c1 ZINC000033316947 570645033 /nfs/dbraw/zinc/64/50/33/570645033.db2.gz CBFXFFWSPHQLJU-YBEGLDIGSA-N -1 1 386.498 4.600 40 10 GJCBMM Cc1ccc(COc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000015055783 570901461 /nfs/dbraw/zinc/90/14/61/570901461.db2.gz HAAYFEJFWDJBJB-SXGWCWSVSA-N -1 1 375.902 4.716 40 10 GJCBMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000408532850 231052281 /nfs/dbraw/zinc/05/22/81/231052281.db2.gz WIAAEEKOJUALJH-NVNXTCNLSA-N -1 1 379.865 4.547 40 10 GJCBMM CCOc1ccc(N2C(=O)/C(=C\c3ccc([O-])c(Cl)c3)SC2=S)cc1 ZINC000409340340 528482387 /nfs/dbraw/zinc/48/23/87/528482387.db2.gz VMLLVPRBWDCXGE-MHWRWJLKSA-N -1 1 391.901 4.850 40 10 GJCBMM Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)c(C)c1 ZINC000223639641 570475957 /nfs/dbraw/zinc/47/59/57/570475957.db2.gz VCRNAMNJZDRPIB-UHFFFAOYSA-N -1 1 379.481 4.644 40 10 GJCBMM Cc1ccc(CN2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)SC2=S)cc1 ZINC000016292260 570921114 /nfs/dbraw/zinc/92/11/14/570921114.db2.gz ZKPPNMPFYIWKBY-SXGWCWSVSA-N -1 1 375.902 4.755 40 10 GJCBMM CN(C)c1ccc(N2C(=O)/C(=C\c3ccc([O-])c(Cl)c3)SC2=S)cc1 ZINC000409326879 529783392 /nfs/dbraw/zinc/78/33/92/529783392.db2.gz FVFBLSAFYPFCAN-MHWRWJLKSA-N -1 1 390.917 4.517 40 10 GJCBMM CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)[N-]C1=S ZINC000006938229 570750966 /nfs/dbraw/zinc/75/09/66/570750966.db2.gz DHTFHHORSLYWHC-XYOKQWHBSA-N -1 1 395.267 4.740 40 10 GJCBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000408926779 231132361 /nfs/dbraw/zinc/13/23/61/231132361.db2.gz YJCNDBMSUVHUDC-CPSFFCFKSA-N -1 1 383.325 4.890 40 10 GJCBMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccccc1Br ZINC000101350645 570282681 /nfs/dbraw/zinc/28/26/81/570282681.db2.gz FKPSYRUYZUUUNZ-WJDWOHSUSA-N -1 1 384.277 4.784 40 10 GJCBMM O=C1[N-]C(=S)S/C1=C\c1cn(Cc2cccc(Cl)c2)c2ccccc12 ZINC000408528741 231051467 /nfs/dbraw/zinc/05/14/67/231051467.db2.gz FGLGWZPRXSOFJE-MFOYZWKCSA-N -1 1 384.913 4.832 40 10 GJCBMM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000408531421 528150284 /nfs/dbraw/zinc/15/02/84/528150284.db2.gz KMHSDBACLAROFF-YBEGLDIGSA-N -1 1 384.823 4.584 40 10 GJCBMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000408531718 231052985 /nfs/dbraw/zinc/05/29/85/231052985.db2.gz QETOYTZHOLHQKI-NVNXTCNLSA-N -1 1 379.865 4.547 40 10 GJCBMM Cc1cc([C@@H]2NC[C@H](C(=O)[O-])S2)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000408977836 231140446 /nfs/dbraw/zinc/14/04/46/231140446.db2.gz KEDYCBQSZLRFBX-NHCUHLMSSA-N -1 1 378.497 4.549 40 10 GJCBMM O=C1[N-]C(=S)S/C1=C/c1cc(Br)c(Sc2ccccc2)o1 ZINC000409001779 231145321 /nfs/dbraw/zinc/14/53/21/231145321.db2.gz KJKGFUSXHLHMAN-YRNVUSSQSA-N -1 1 398.328 4.682 40 10 GJCBMM CC(=Nc1cccc(OC(F)(F)F)c1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112123410 527540524 /nfs/dbraw/zinc/54/05/24/527540524.db2.gz PPTBWITUIDRRDU-BOPFTXTBSA-N -1 1 393.340 4.833 40 10 GJCBMM COc1ccc(NCc2cc(Br)cc(Br)c2[O-])cc1 ZINC000072176011 205031278 /nfs/dbraw/zinc/03/12/78/205031278.db2.gz RGEGGYARJAEIEK-UHFFFAOYSA-N -1 1 387.071 4.538 40 10 GJCBMM COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=C1SC(=S)[N-]C1=O ZINC000409350369 533429715 /nfs/dbraw/zinc/42/97/15/533429715.db2.gz RHYKTMKMLHSVBP-LSCVHKIXSA-N -1 1 385.554 4.652 40 10 GJCBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000408997301 231143393 /nfs/dbraw/zinc/14/33/93/231143393.db2.gz NPJFNYLMXJNJPL-NSIKDUERSA-N -1 1 383.325 4.890 40 10 GJCBMM O=C(Oc1ccccc1C=C1SC(=S)[N-]C1=O)c1cccc2ccccc21 ZINC000408887768 534569613 /nfs/dbraw/zinc/56/96/13/534569613.db2.gz TZEZHSNSCGACJK-PDGQHHTCSA-N -1 1 391.473 4.548 40 10 GJCBMM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccccc1Br ZINC000016160835 210185272 /nfs/dbraw/zinc/18/52/72/210185272.db2.gz VCBLKRPKPBMTRY-UVTDQMKNSA-N -1 1 390.668 4.821 40 10 GJCBMM Cc1cccc(N[C@H](c2cccnc2)c2cc(Cl)c3cccnc3c2O)[nH+]1 ZINC000045944563 212118813 /nfs/dbraw/zinc/11/88/13/212118813.db2.gz ZJJIHNSLPQUSGC-LJQANCHMSA-N -1 1 376.847 4.894 40 10 GJCBMM O=C1[N-]C(=S)S/C1=C\c1ccc(Sc2nc3ccccc3s2)o1 ZINC000408992290 570690558 /nfs/dbraw/zinc/69/05/58/570690558.db2.gz RGWSGYRIMZPUOL-XFFZJAGNSA-N -1 1 376.509 4.529 40 10 GJCBMM O=C1[N-]C(=S)S/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000001162357 570712757 /nfs/dbraw/zinc/71/27/57/570712757.db2.gz PYVHRYFBZIPDHO-OVCLIPMQSA-N -1 1 379.865 4.547 40 10 GJCBMM [O-]c1c([C@H](c2ccc(Cl)cc2)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000024303288 207290659 /nfs/dbraw/zinc/29/06/59/207290659.db2.gz DCTAYAHGXNQCJD-IBGZPJMESA-N -1 1 389.282 4.669 40 10 GJCBMM CC(=Nc1cccc(OC(F)(F)F)c1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112119440 527539751 /nfs/dbraw/zinc/53/97/51/527539751.db2.gz WALBBSWWJGUXCR-ATVHPVEESA-N -1 1 375.350 4.694 40 10 GJCBMM Cc1c(C=C2SC(=S)[N-]C2=O)c2ccccc2n1Cc1ccccc1F ZINC000409347600 231193351 /nfs/dbraw/zinc/19/33/51/231193351.db2.gz MTWXQVOKXNPLOM-VCHYOVAHSA-N -1 1 382.485 4.626 40 10 GJCBMM Cc1cc([C@@H]2NC[C@@H](C(=O)[O-])S2)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000408977833 231140077 /nfs/dbraw/zinc/14/00/77/231140077.db2.gz KEDYCBQSZLRFBX-LEWJYISDSA-N -1 1 378.497 4.549 40 10 GJCBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(Cl)cc1Cl ZINC000408997438 231143376 /nfs/dbraw/zinc/14/33/76/231143376.db2.gz OQWKCTADGYWAHA-NSIKDUERSA-N -1 1 383.325 4.890 40 10 GJCBMM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1cc(C)c([N+](=O)[O-])cc1C ZINC000408529332 528150362 /nfs/dbraw/zinc/15/03/62/528150362.db2.gz HNMWOPRRUKWSKG-YBEGLDIGSA-N -1 1 398.850 4.892 40 10 GJCBMM O=C1/C(=C/c2ccc([O-])c(Br)c2)SC(=S)N1C1CCCCC1 ZINC000028963753 208958203 /nfs/dbraw/zinc/95/82/03/208958203.db2.gz QMDIIDOWJOBYOR-ZROIWOOFSA-N -1 1 398.347 4.689 40 10 GJCBMM O=S(=O)([O-])c1ccc2c(ccc(O)c2N=Nc2cccc3cccnc32)c1 ZINC000004610914 570387280 /nfs/dbraw/zinc/38/72/80/570387280.db2.gz ADWZNXCIGXOWIC-QURGRASLSA-N -1 1 379.397 4.756 40 10 GJCBMM O=C1/C(=C\c2ccc([O-])c(Br)c2)SC(=S)N1c1ccccc1 ZINC000113830574 231022021 /nfs/dbraw/zinc/02/20/21/231022021.db2.gz CMMRBIGXFXIKEM-NTEUORMPSA-N -1 1 392.299 4.561 40 10 GJCBMM CC(=Nc1cccc2ccccc21)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112122252 527540594 /nfs/dbraw/zinc/54/05/94/527540594.db2.gz RBMZMXWENFTZNM-STZFKDTASA-N -1 1 386.411 4.857 40 10 GJCBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Cl)c3O)C2=O)cc1 ZINC000083318109 570629156 /nfs/dbraw/zinc/62/91/56/570629156.db2.gz XXCIQPGJCOBXNN-NTUHNPAUSA-N -1 1 391.210 4.514 40 10 GJCBMM CCN1C(=O)C(=Cc2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)[N-]C1=S ZINC000006938234 570750954 /nfs/dbraw/zinc/75/09/54/570750954.db2.gz SOMSFQMCZGKZRU-DHZHZOJOSA-N -1 1 395.267 4.740 40 10 GJCBMM O=C1[N-]C(=S)SC1=CC1=CC(=NNc2cccc(Cl)c2)C=CC1=O ZINC000408724359 231106689 /nfs/dbraw/zinc/10/66/89/231106689.db2.gz CVJXQDDXSAPYBO-KIVMVORFSA-N -1 1 375.862 4.950 40 10 GJCBMM Cc1ccc(Nc2c(O)c3c(c([O-])c2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000066087522 209136112 /nfs/dbraw/zinc/13/61/12/209136112.db2.gz BQGPNXBJJAKCNN-UHFFFAOYSA-N -1 1 379.799 4.579 40 10 GJCBMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccccc1Br ZINC000013575866 221274894 /nfs/dbraw/zinc/27/48/94/221274894.db2.gz JWCMVRDDYZGDPB-UVTDQMKNSA-N -1 1 390.668 4.821 40 10 GJCBMM O=C1[N-]C(=S)S/C1=C/c1ccccc1OCc1ccc2ccccc2c1 ZINC000409333615 231190912 /nfs/dbraw/zinc/19/09/12/231190912.db2.gz UUXMAZOVXALWBJ-XDHOZWIPSA-N -1 1 377.490 4.908 40 10 GJCBMM CC(=Nc1cccc(Br)c1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112122369 527540328 /nfs/dbraw/zinc/54/03/28/527540328.db2.gz WCUQMBWOZSORIS-BOPFTXTBSA-N -1 1 388.240 4.697 40 10 GJCBMM CC(C)=CCc1c(=O)cc2oc3cc([O-])c(O)c(CC=C(C)C)c3c(O)c-2c1O ZINC000005195818 560111130 /nfs/dbraw/zinc/11/11/30/560111130.db2.gz VEZXFTKZUMARDU-UHFFFAOYSA-N -1 1 396.439 4.786 40 10 endogenous,in-man GJCBMM Cc1ccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2Cl)cc1 ZINC000408530013 231051441 /nfs/dbraw/zinc/05/14/41/231051441.db2.gz KCCHTJCQVYVASZ-SXGWCWSVSA-N -1 1 375.902 4.716 40 10 GJCBMM [O-]c1c([C@@H](c2ccc(Cl)cc2)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000024303293 570701479 /nfs/dbraw/zinc/70/14/79/570701479.db2.gz DCTAYAHGXNQCJD-LJQANCHMSA-N -1 1 389.282 4.669 40 10 GJCBMM CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[N-]C1=S ZINC000006938208 570750949 /nfs/dbraw/zinc/75/09/49/570750949.db2.gz NQAHGLDYVUVIDJ-DHZHZOJOSA-N -1 1 395.267 4.740 40 10 GJCBMM