smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000001266139 132243509 /nfs/dbraw/zinc/24/35/09/132243509.db2.gz QVRJNVCMDPWLRR-VZUCSPMQSA-N -1 1 411.241 4.510 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1cccc(OCc2ccc(Br)cc2)c1 ZINC000002777148 557761028 /nfs/dbraw/zinc/76/10/28/557761028.db2.gz TUIARLAKNVBMSU-DHDCSXOGSA-N -1 1 406.326 4.517 50 10 HJCAMM O=C1[N-]C(=S)C(=Cc2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)S1 ZINC000013660568 558559773 /nfs/dbraw/zinc/55/97/73/558559773.db2.gz LNZRCVRMWOOKDX-NVNXTCNLSA-N -1 1 406.872 4.952 50 10 HJCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013940040 558604041 /nfs/dbraw/zinc/60/40/41/558604041.db2.gz SZWMQQDHKCDUBT-OVCLIPMQSA-N -1 1 409.891 4.556 50 10 HJCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1c(F)cccc1Cl ZINC000016225408 558779495 /nfs/dbraw/zinc/77/94/95/558779495.db2.gz JAJPQFRXTSZKMX-MFOYZWKCSA-N -1 1 423.918 4.946 50 10 HJCAMM COc1ccc(Oc2coc3c(ccc([O-])c3CN(C)Cc3ccccc3)c2=O)cc1 ZINC000020573164 524994939 /nfs/dbraw/zinc/99/49/39/524994939.db2.gz QHJORPMMHZGCJW-UHFFFAOYSA-N -1 1 417.461 4.932 50 10 HJCAMM CCc1ccc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)cc1 ZINC000019793032 558283773 /nfs/dbraw/zinc/28/37/73/558283773.db2.gz OXWQYPLDXIEBPZ-UHFFFAOYSA-N -1 1 407.388 4.934 50 10 HJCAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=Cc1ccc(N2CCCCCC2)cc1 ZINC000017208902 560704055 /nfs/dbraw/zinc/70/40/55/560704055.db2.gz ZFPIKNJXEVJMBQ-SILNSSARSA-N -1 1 411.571 4.867 50 10 HJCAMM COc1cccc(Oc2coc3c(ccc([O-])c3CN(C)Cc3ccccc3)c2=O)c1 ZINC000020503649 558381304 /nfs/dbraw/zinc/38/13/04/558381304.db2.gz NXINKOCPXNKNDJ-UHFFFAOYSA-N -1 1 417.461 4.932 50 10 HJCAMM CCN(CC)C(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000017991203 558829467 /nfs/dbraw/zinc/82/94/67/558829467.db2.gz BXIJWQDAIHJJTO-JCMHNJIXSA-N -1 1 404.514 4.504 50 10 HJCAMM O=C([N-]N1C(=O)/C(=C/c2cccs2)SC1=S)c1ccc(Cl)cc1Cl ZINC000002258340 569324988 /nfs/dbraw/zinc/32/49/88/569324988.db2.gz OXELQTBYJNOMOP-GHXNOFRVSA-N -1 1 415.348 4.601 50 10 HJCAMM CCCCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000004147429 557520031 /nfs/dbraw/zinc/52/00/31/557520031.db2.gz OSLSAAFFYVREEX-UHFFFAOYSA-N -1 1 419.502 4.605 50 10 HJCAMM CCc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc([O-])c(O)c2)s1 ZINC000016328115 558786397 /nfs/dbraw/zinc/78/63/97/558786397.db2.gz MZTXDFRJJNLEPD-UHFFFAOYSA-N -1 1 401.513 4.539 50 10 HJCAMM C[C@H](COc1ccccc1)COc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O ZINC000012383570 568647089 /nfs/dbraw/zinc/64/70/89/568647089.db2.gz BSPFHQNFSXAHSY-CCOVPTLTSA-N -1 1 419.955 4.923 50 10 HJCAMM CCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000001264332 568909473 /nfs/dbraw/zinc/90/94/73/568909473.db2.gz NRESSVVTNUUTKD-PDGQHHTCSA-N -1 1 407.520 4.838 50 10 HJCAMM CCCCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C(=O)[N-]C1=S ZINC000009109774 571222288 /nfs/dbraw/zinc/22/22/88/571222288.db2.gz CKQGNGJXYDTKAG-PDGQHHTCSA-N -1 1 415.946 4.586 50 10 HJCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1c(F)cccc1Cl ZINC000001152139 557211586 /nfs/dbraw/zinc/21/15/86/557211586.db2.gz SFUSUXWTKWNKKX-LZYBPNLTSA-N -1 1 409.891 4.556 50 10 HJCAMM CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N(C4CCCCC4)C3=O)ccc21 ZINC000013757871 558590519 /nfs/dbraw/zinc/59/05/19/558590519.db2.gz JKCJEXACOVJZNX-XDJHFCHBSA-N -1 1 411.571 4.649 50 10 HJCAMM Cc1cc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)ccc1Cl ZINC000015800334 558753922 /nfs/dbraw/zinc/75/39/22/558753922.db2.gz UXFRXACVMGSUCJ-BOPFTXTBSA-N -1 1 405.928 4.595 50 10 HJCAMM CCCn1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000005032588 559231422 /nfs/dbraw/zinc/23/14/22/559231422.db2.gz VKELPFUOOIDKCV-CPNJWEJPSA-N -1 1 403.507 4.719 50 10 HJCAMM CCCCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000095471529 568626659 /nfs/dbraw/zinc/62/66/59/568626659.db2.gz MDDDCRFFWYDHQM-JCMHNJIXSA-N -1 1 405.498 4.979 50 10 HJCAMM C[C@@H](COc1ccccc1)COc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O ZINC000012383569 568647057 /nfs/dbraw/zinc/64/70/57/568647057.db2.gz BSPFHQNFSXAHSY-VQIMKDEXSA-N -1 1 419.955 4.923 50 10 HJCAMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1sc2cccc(Cl)c2c1Cl ZINC000028226086 568782690 /nfs/dbraw/zinc/78/26/90/568782690.db2.gz LRTDZVPBVYBESC-UHFFFAOYSA-N -1 1 404.278 4.688 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1 ZINC000002742665 568805997 /nfs/dbraw/zinc/80/59/97/568805997.db2.gz XIVAQTCLHLLXCL-DHDCSXOGSA-N -1 1 406.326 4.517 50 10 HJCAMM CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)c(C)c1 ZINC000002364673 569387799 /nfs/dbraw/zinc/38/77/99/569387799.db2.gz JFKYTWMSHIFSHJ-UNOMPAQXSA-N -1 1 421.547 4.735 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000001206545 557241213 /nfs/dbraw/zinc/24/12/13/557241213.db2.gz DWNOZBUTERYKHE-OVCLIPMQSA-N -1 1 424.316 4.656 50 10 HJCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1 ZINC000004671950 568934256 /nfs/dbraw/zinc/93/42/56/568934256.db2.gz QRFJAYNZZJELSU-MHWRWJLKSA-N -1 1 405.928 4.807 50 10 HJCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1F ZINC000001198285 557238562 /nfs/dbraw/zinc/23/85/62/557238562.db2.gz UCTPPAMFXOGWSC-OVCLIPMQSA-N -1 1 409.891 4.556 50 10 HJCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1cccc2ccccc21 ZINC000005199852 559292757 /nfs/dbraw/zinc/29/27/57/559292757.db2.gz LNKKIAKTYZDQFW-NDENLUEZSA-N -1 1 407.516 4.916 50 10 HJCAMM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCO[C@H](c4ccccc4)C3)c12 ZINC000253408772 569366487 /nfs/dbraw/zinc/36/64/87/569366487.db2.gz LBEYQZHCKWRARA-QFIPXVFZSA-N -1 1 403.434 4.536 50 10 biogenic HJCAMM O=C1/C(=C/c2ccc([O-])c(Br)c2)SC(=S)N1c1ccccc1F ZINC000001159816 557217349 /nfs/dbraw/zinc/21/73/49/557217349.db2.gz OBISXSRKAMRYGL-ZSOIEALJSA-N -1 1 410.289 4.700 50 10 HJCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001275729 568909860 /nfs/dbraw/zinc/90/98/60/568909860.db2.gz ZOCNXQGLYHOCIJ-STZFKDTASA-N -1 1 421.566 4.773 50 10 HJCAMM CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(CN(C)C)c2oc1C(F)(F)F ZINC000019793157 569430080 /nfs/dbraw/zinc/43/00/80/569430080.db2.gz HXPDTTSBRMMNGL-UHFFFAOYSA-N -1 1 423.387 4.770 50 10 biogenic HJCAMM O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc([O-])c(O)c1 ZINC000009849109 571288186 /nfs/dbraw/zinc/28/81/86/571288186.db2.gz ZTDZCCJTTSPQKF-UHFFFAOYSA-N -1 1 412.414 4.610 50 10 HJCAMM CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000002307480 557336139 /nfs/dbraw/zinc/33/61/39/557336139.db2.gz WKYZONUJRJWSBM-UYRXBGFRSA-N -1 1 421.547 4.817 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1ccccc1OCCSc1ccc(Cl)cc1 ZINC000013940148 558604258 /nfs/dbraw/zinc/60/42/58/558604258.db2.gz VHSPTTIEGFILPQ-WJDWOHSUSA-N -1 1 407.969 5.000 50 10 HJCAMM Cc1ccccc1OCCOc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O ZINC000004590251 569255560 /nfs/dbraw/zinc/25/55/60/569255560.db2.gz UYWYYJQQCJPFDK-BOPFTXTBSA-N -1 1 405.928 4.595 50 10 HJCAMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000002306459 569372530 /nfs/dbraw/zinc/37/25/30/569372530.db2.gz UJRIACJEVGXROO-UHFFFAOYSA-N -1 1 401.491 4.516 50 10 HJCAMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000002306459 569372531 /nfs/dbraw/zinc/37/25/31/569372531.db2.gz UJRIACJEVGXROO-UHFFFAOYSA-N -1 1 401.491 4.516 50 10 HJCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000002306459 569372532 /nfs/dbraw/zinc/37/25/32/569372532.db2.gz UJRIACJEVGXROO-UHFFFAOYSA-N -1 1 401.491 4.516 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 ZINC000001133740 557199965 /nfs/dbraw/zinc/19/99/65/557199965.db2.gz DWQNBUABMDSRBD-WQRHYEAKSA-N -1 1 403.488 4.774 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C/c1ccccc1OCCCOc1ccccc1Cl ZINC000002878417 557418404 /nfs/dbraw/zinc/41/84/04/557418404.db2.gz TUFUMUWPPHDXQX-SFQUDFHCSA-N -1 1 405.928 4.677 50 10 HJCAMM CC(C)COC(=O)c1cc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)ccc1Cl ZINC000016225852 559076099 /nfs/dbraw/zinc/07/60/99/559076099.db2.gz RESSMRBLCVKGFK-PXNMLYILSA-N -1 1 421.927 4.902 50 10 HJCAMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(C(=O)N2CCCCC2)cc1 ZINC000005601830 560629129 /nfs/dbraw/zinc/62/91/29/560629129.db2.gz OZARXSYQMZWBHW-KQWNVCNZSA-N -1 1 416.525 4.648 50 10 HJCAMM O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc([O-])c(O)c1 ZINC000005990067 568834397 /nfs/dbraw/zinc/83/43/97/568834397.db2.gz ICGKPZDKEGXEGQ-UHFFFAOYSA-N -1 1 415.474 4.592 50 10 HJCAMM COc1cc(Br)c([O-])c(/C=C2/SC(c3ccc(C)cc3)=NC2=O)c1 ZINC000033333763 559063303 /nfs/dbraw/zinc/06/33/03/559063303.db2.gz RWLZXORNGPFUFJ-OVCLIPMQSA-N -1 1 404.285 4.533 50 10 HJCAMM CC[C@@H](C)N1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000006830032 569143745 /nfs/dbraw/zinc/14/37/45/569143745.db2.gz YTWHUNSTTBGHND-FPXKJXHESA-N -1 1 417.534 4.526 50 10 HJCAMM CCn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000005295766 557643848 /nfs/dbraw/zinc/64/38/48/557643848.db2.gz VKUBEWJOYMKTDO-UHFFFAOYSA-N -1 1 411.527 4.649 50 10 HJCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001086326 568768326 /nfs/dbraw/zinc/76/83/26/568768326.db2.gz PBVDNQUUKYBSRP-LICLKQGHSA-N -1 1 405.928 4.807 50 10 HJCAMM CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1C ZINC000002375658 569389352 /nfs/dbraw/zinc/38/93/52/569389352.db2.gz AXWZINNNDCYYSQ-UNOMPAQXSA-N -1 1 421.547 4.735 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1cn(CCOc2ccccc2Cl)c2ccccc12 ZINC000013424365 558532439 /nfs/dbraw/zinc/53/24/39/558532439.db2.gz VOIFKBASMWDINZ-WQRHYEAKSA-N -1 1 414.939 4.863 50 10 HJCAMM CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N(Cc4ccccc4)C3=O)ccc21 ZINC000002591480 557358945 /nfs/dbraw/zinc/35/89/45/557358945.db2.gz WUYCSBMJBGBAAY-HMMYKYKNSA-N -1 1 419.550 4.516 50 10 HJCAMM O=C1[N-]C(=S)SC1=Cc1cccc(OCc2ccc(Br)cc2)c1 ZINC000013322543 569254871 /nfs/dbraw/zinc/25/48/71/569254871.db2.gz TUIARLAKNVBMSU-OQLLNIDSSA-N -1 1 406.326 4.928 50 10 HJCAMM Cc1cc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)ccc1Cl ZINC000005102443 557636153 /nfs/dbraw/zinc/63/61/53/557636153.db2.gz XFNVWXSFCRJKCG-BOPFTXTBSA-N -1 1 405.928 4.595 50 10 HJCAMM Cc1ccccc1COc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O ZINC000015856156 558756881 /nfs/dbraw/zinc/75/68/81/558756881.db2.gz KGFFFSGMNKNQGP-CXUHLZMHSA-N -1 1 420.353 4.825 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C/c1ccccc1OCCCOc1ccc(Cl)cc1 ZINC000002856487 557407454 /nfs/dbraw/zinc/40/74/54/557407454.db2.gz CTTCDDKMPHBECC-SFQUDFHCSA-N -1 1 405.928 4.677 50 10 HJCAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3cccc4ccccc43)c2=O)ccc1Cl ZINC000101114335 560786903 /nfs/dbraw/zinc/78/69/03/560786903.db2.gz STXWLYUDTZXQBF-CPNJWEJPSA-N -1 1 419.868 4.998 50 10 HJCAMM CCOc1ccc(NC2=NC(=O)C(=Cc3cc(Cl)c([O-])c(OC)c3)S2)cc1 ZINC000005809092 568455466 /nfs/dbraw/zinc/45/54/66/568455466.db2.gz LOXFKSOAUXKBQT-YBEGLDIGSA-N -1 1 404.875 4.535 50 10 HJCAMM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCO[C@@H](c4ccccc4)C3)c12 ZINC000253408771 569366382 /nfs/dbraw/zinc/36/63/82/569366382.db2.gz LBEYQZHCKWRARA-JOCHJYFZSA-N -1 1 403.434 4.536 50 10 biogenic HJCAMM Fc1ccc(NC(=S)NN=c2nnc(-c3ccccc3)c(-c3ccccc3)[n-]2)cc1 ZINC000000642504 557033158 /nfs/dbraw/zinc/03/31/58/557033158.db2.gz CVMMWULDZISRBZ-UHFFFAOYSA-N -1 1 416.485 4.658 50 10 HJCAMM COc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Br)c3)SC2=S)cc1 ZINC000002119975 557315988 /nfs/dbraw/zinc/31/59/88/557315988.db2.gz HEFKAUYVLSGPGC-DHDCSXOGSA-N -1 1 422.325 4.569 50 10 in-vitro HJCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013941951 558604593 /nfs/dbraw/zinc/60/45/93/558604593.db2.gz QLDOGEQUKNLSRO-CXUHLZMHSA-N -1 1 423.918 4.946 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1cccc(OCCSc2ccc(Cl)cc2)c1 ZINC000005203355 560538254 /nfs/dbraw/zinc/53/82/54/560538254.db2.gz SFCQSMZTSNQAEB-WJDWOHSUSA-N -1 1 407.969 5.000 50 10 HJCAMM O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc([O-])c(O)c1 ZINC000012546613 568850655 /nfs/dbraw/zinc/85/06/55/568850655.db2.gz NDLKOZVRJISFAO-UHFFFAOYSA-N -1 1 404.491 4.665 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 ZINC000005199847 559292766 /nfs/dbraw/zinc/29/27/66/559292766.db2.gz CIWPODLRIKWXCY-DHDCSXOGSA-N -1 1 406.326 4.517 50 10 HJCAMM CCc1cc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c(CN(C)C)c1[O-] ZINC000000946866 557123074 /nfs/dbraw/zinc/12/30/74/557123074.db2.gz WHAVXDRIHZPCQM-UHFFFAOYSA-N -1 1 407.388 4.934 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(OCCCOc2ccccc2Cl)cc1 ZINC000004755343 557593496 /nfs/dbraw/zinc/59/34/96/557593496.db2.gz WLXBKFXDUFOOCZ-SFQUDFHCSA-N -1 1 405.928 4.677 50 10 HJCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1F ZINC000013895970 558600319 /nfs/dbraw/zinc/60/03/19/558600319.db2.gz ZKHXHISPVYPSRB-CXUHLZMHSA-N -1 1 423.918 4.946 50 10 HJCAMM Cc1cc(C)cc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000015800708 558754289 /nfs/dbraw/zinc/75/42/89/558754289.db2.gz RYHSVTYBAZLJTI-WQRHYEAKSA-N -1 1 419.955 4.903 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000017093792 558822223 /nfs/dbraw/zinc/82/22/23/558822223.db2.gz AWKILONKVSYMSS-NVNXTCNLSA-N -1 1 424.316 4.656 50 10 HJCAMM Cc1ccccc1N=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100107960 559129883 /nfs/dbraw/zinc/12/98/83/559129883.db2.gz PVVNVGTVVZZGQY-ZRDIBKRKSA-N -1 1 402.401 4.866 50 10 HJCAMM Cc1ccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1C ZINC000009553472 571268306 /nfs/dbraw/zinc/26/83/06/571268306.db2.gz CDPCVNQIYWUUOT-WQRHYEAKSA-N -1 1 419.955 4.903 50 10 HJCAMM O=C1C(=Cc2ccc([O-])c(Cl)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 ZINC000001179010 132240697 /nfs/dbraw/zinc/24/06/97/132240697.db2.gz CYRHZMDSLIJPCB-UHFFFAOYSA-N -1 1 418.836 4.629 50 10 HJCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000001179927 557229891 /nfs/dbraw/zinc/22/98/91/557229891.db2.gz KDVXVVWWCQAKPJ-CXUHLZMHSA-N -1 1 405.928 4.725 50 10 HJCAMM CCCc1cc(=O)[n-]c(SCC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)n1 ZINC000006313747 569040143 /nfs/dbraw/zinc/04/01/43/569040143.db2.gz QYVBWYDSPQJIQN-UHFFFAOYSA-N -1 1 409.555 4.722 50 10 HJCAMM Cc1cc(OCCCOc2ccccc2C=C2SC(=S)[N-]C2=O)ccc1Cl ZINC000002874308 557416262 /nfs/dbraw/zinc/41/62/62/557416262.db2.gz GAQCEZMQNMGVRA-LDADJPATSA-N -1 1 419.955 4.985 50 10 HJCAMM COc1ccccc1-c1coc2c(ccc([O-])c2CN(C)Cc2ccccc2)c1=O ZINC000019790400 558282511 /nfs/dbraw/zinc/28/25/11/558282511.db2.gz HCPBGZMYLZZUON-UHFFFAOYSA-N -1 1 401.462 4.806 50 10 biogenic HJCAMM Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)c1 ZINC000019791750 558282982 /nfs/dbraw/zinc/28/29/82/558282982.db2.gz KVNLOGSORZEQDB-UHFFFAOYSA-N -1 1 407.388 4.988 50 10 biogenic HJCAMM C[C@H](COc1ccccc1)COc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O ZINC000022241911 558471750 /nfs/dbraw/zinc/47/17/50/558471750.db2.gz BSPFHQNFSXAHSY-HVOBPNNYSA-N -1 1 419.955 4.923 50 10 HJCAMM COc1ccc2nc(Sc3ccccc3)c(C=C3SC(=S)[N-]C3=O)cc2c1 ZINC000013801729 558594774 /nfs/dbraw/zinc/59/47/74/558594774.db2.gz AEMVILHZAQFECT-BOPFTXTBSA-N -1 1 410.545 4.883 50 10 HJCAMM COc1ccc2cc(C=C3SC(=S)[N-]C3=O)c(Sc3ccccc3)nc2c1 ZINC000013810575 558595428 /nfs/dbraw/zinc/59/54/28/558595428.db2.gz PUHRATBYTGOPKL-YVLHZVERSA-N -1 1 410.545 4.883 50 10 HJCAMM Cc1ccc(C)c(OCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)c1 ZINC000015800574 558754045 /nfs/dbraw/zinc/75/40/45/558754045.db2.gz FPKRHBFUEPEGIL-NDENLUEZSA-N -1 1 408.548 4.826 50 10 HJCAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCc1cccc2ccccc21 ZINC000004677297 558889385 /nfs/dbraw/zinc/88/93/85/558889385.db2.gz UQTMMLNDXPEICO-UNOMPAQXSA-N -1 1 407.516 4.916 50 10 HJCAMM Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)c1 ZINC000019793116 569430105 /nfs/dbraw/zinc/43/01/05/569430105.db2.gz AQFYCQMLZRSIOJ-UHFFFAOYSA-N -1 1 407.388 4.988 50 10 HJCAMM Cc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2ccccc2)cc1 ZINC000001271905 557253111 /nfs/dbraw/zinc/25/31/11/557253111.db2.gz RHMQJXYEHGEKMH-UHFFFAOYSA-N -1 1 417.490 4.629 50 10 HJCAMM COC(=O)c1cc(N=Cc2c(C)[n-]n(-c3cccc4ccccc43)c2=O)ccc1Cl ZINC000008430469 557788230 /nfs/dbraw/zinc/78/82/30/557788230.db2.gz STXWLYUDTZXQBF-UYRXBGFRSA-N -1 1 419.868 4.998 50 10 HJCAMM CCc1ccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000012463520 568837824 /nfs/dbraw/zinc/83/78/24/568837824.db2.gz AYHLTEQPONECSG-PDGQHHTCSA-N -1 1 419.955 4.849 50 10 HJCAMM COc1cc(Br)c([O-])c(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1 ZINC000000670685 557048824 /nfs/dbraw/zinc/04/88/24/557048824.db2.gz RWLZXORNGPFUFJ-NVNXTCNLSA-N -1 1 404.285 4.533 50 10 HJCAMM Cc1ccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)c3ccccc32)cc1 ZINC000016311063 558785364 /nfs/dbraw/zinc/78/53/64/558785364.db2.gz LAYCUDQZVJSTFK-UHFFFAOYSA-N -1 1 402.475 4.991 50 10 HJCAMM Cc1ccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2-c2ccccc2)cc1 ZINC000001274665 557253244 /nfs/dbraw/zinc/25/32/44/557253244.db2.gz WAEFMWFDIQGYNB-UHFFFAOYSA-N -1 1 417.490 4.629 50 10 HJCAMM Cc1ccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000002998572 557439092 /nfs/dbraw/zinc/43/90/92/557439092.db2.gz UGPDQTFMKAQAFD-GZTJUZNOSA-N -1 1 405.928 4.595 50 10 HJCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000004725047 557587038 /nfs/dbraw/zinc/58/70/38/557587038.db2.gz DCKZGCRNZQUJNN-LDADJPATSA-N -1 1 417.577 4.664 50 10 HJCAMM Cc1ccccc1N=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100107963 559151360 /nfs/dbraw/zinc/15/13/60/559151360.db2.gz PVVNVGTVVZZGQY-BENRWUELSA-N -1 1 402.401 4.866 50 10 HJCAMM Cc1cccc(N2C(=O)/C(=C/c3ccc([O-])c(Br)c3)SC2=S)c1 ZINC000001159620 557217391 /nfs/dbraw/zinc/21/73/91/557217391.db2.gz RNFORXMUQLMEBO-DHDCSXOGSA-N -1 1 406.326 4.869 50 10 HJCAMM Cc1cccc(C)c1OCCn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000015800212 558754057 /nfs/dbraw/zinc/75/40/57/558754057.db2.gz ZIUJLNQSWKRUIS-UNOMPAQXSA-N -1 1 408.548 4.826 50 10 HJCAMM COc1ccc(-c2nn(Cc3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000017087753 558816570 /nfs/dbraw/zinc/81/65/70/558816570.db2.gz BLJDEWWVRVCDAC-WOJGMQOQSA-N -1 1 407.520 4.507 50 10 HJCAMM COc1ccc(N2C(=O)/C(=C\c3ccc([O-])c(Br)c3)SC2=S)cc1 ZINC000008749232 569390269 /nfs/dbraw/zinc/39/02/69/569390269.db2.gz HEFKAUYVLSGPGC-OQLLNIDSSA-N -1 1 422.325 4.569 50 10 HJCAMM O=C1/C(=C/c2ccc([O-])c(Br)c2)SC(=S)N1Cc1ccccc1 ZINC000001159338 557216985 /nfs/dbraw/zinc/21/69/85/557216985.db2.gz RARXLSGXKDPZGP-DHDCSXOGSA-N -1 1 406.326 4.556 50 10 HJCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1COc1ccc(F)cc1Cl ZINC000002537626 557355298 /nfs/dbraw/zinc/35/52/98/557355298.db2.gz VHNGYVSXRYNXAJ-APSNUPSMSA-N -1 1 409.891 4.967 50 10 HJCAMM COc1ccc2c(c1)nc(SCC(=O)c1ccc([O-])c(O)c1)cc2C(F)(F)F ZINC000020120570 558336988 /nfs/dbraw/zinc/33/69/88/558336988.db2.gz FJZDRMFBLGNXBR-UHFFFAOYSA-N -1 1 409.385 4.648 50 10 HJCAMM C[C@@H](COc1ccccc1)COc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O ZINC000022241908 558471730 /nfs/dbraw/zinc/47/17/30/558471730.db2.gz BSPFHQNFSXAHSY-SGPNVBEDSA-N -1 1 419.955 4.923 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000001181754 568822258 /nfs/dbraw/zinc/82/22/58/568822258.db2.gz BHTQVPILAMOJRO-ODLFYWEKSA-N -1 1 422.487 4.816 50 10 HJCAMM Cc1ccc(OCCCn2cc(C=C3SC(=S)[N-]C3=O)c3ccccc32)cc1 ZINC000002851929 557405149 /nfs/dbraw/zinc/40/51/49/557405149.db2.gz KDGJNQLETSOPEJ-DEDYPNTBSA-N -1 1 408.548 4.908 50 10 HJCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000013602789 558846920 /nfs/dbraw/zinc/84/69/20/558846920.db2.gz PBVDNQUUKYBSRP-YVLHZVERSA-N -1 1 405.928 4.807 50 10 HJCAMM CCOc1ccc(NC2=NC(=O)C(=Cc3ccc([O-])c(Br)c3)S2)cc1 ZINC000018193735 560782233 /nfs/dbraw/zinc/78/22/33/560782233.db2.gz DFGKGIWGUMKOET-YBEGLDIGSA-N -1 1 419.300 4.636 50 10 HJCAMM CCCCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000006783103 569120597 /nfs/dbraw/zinc/12/05/97/569120597.db2.gz USGXZGSVCLBUMT-ZHZULCJRSA-N -1 1 417.534 4.528 50 10 HJCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1cccc2ccccc21 ZINC000015769285 558752351 /nfs/dbraw/zinc/75/23/51/558752351.db2.gz WKBLSIZTZPQQGU-NDENLUEZSA-N -1 1 407.516 4.916 50 10 HJCAMM CC(C)(C)c1ccc(OCCOc2ccccc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000005203358 560538243 /nfs/dbraw/zinc/53/82/43/560538243.db2.gz PBNPFYDPGIMEOB-RGEXLXHISA-N -1 1 413.564 4.931 50 10 HJCAMM CCN(CC)C(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000101114161 560786880 /nfs/dbraw/zinc/78/68/80/560786880.db2.gz BXIJWQDAIHJJTO-PXLXIMEGSA-N -1 1 404.514 4.504 50 10 HJCAMM COc1ccc(-c2coc3c(ccc([O-])c3CN(C)Cc3ccccc3)c2=O)cc1 ZINC000020390250 568603913 /nfs/dbraw/zinc/60/39/13/568603913.db2.gz JFOASFUQSMACJP-UHFFFAOYSA-N -1 1 401.462 4.806 50 10 biogenic HJCAMM Cc1cc(OCCOc2ccccc2C=C2SC(=S)[N-]C2=O)ccc1Cl ZINC000005102372 557636182 /nfs/dbraw/zinc/63/61/82/557636182.db2.gz IKRHBWGRTGHDKS-BOPFTXTBSA-N -1 1 405.928 4.595 50 10 HJCAMM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(OC)c(OC)c(OC)c1 ZINC000100423324 559135062 /nfs/dbraw/zinc/13/50/62/559135062.db2.gz IOZDRTSELPVREJ-QNGOZBTKSA-N -1 1 409.486 4.601 50 10 HJCAMM CC[C@H](C)N1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000006830085 569143850 /nfs/dbraw/zinc/14/38/50/569143850.db2.gz YTWHUNSTTBGHND-SMEDBKPVSA-N -1 1 417.534 4.526 50 10 HJCAMM CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2c(CN(C)C)c1[O-] ZINC000001159034 557216612 /nfs/dbraw/zinc/21/66/12/557216612.db2.gz YCFWQMNILNVQMZ-UHFFFAOYSA-N -1 1 409.379 4.948 50 10 HJCAMM CCCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)ccc1Cl ZINC000095471461 568626724 /nfs/dbraw/zinc/62/67/24/568626724.db2.gz GKVLVANGFKXYLD-CPNJWEJPSA-N -1 1 411.889 4.934 50 10 HJCAMM CCN1C(=O)C(=Cc2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[N-]C1=S ZINC000008973672 571197493 /nfs/dbraw/zinc/19/74/93/571197493.db2.gz OCFPORYATHXGTO-GZTJUZNOSA-N -1 1 423.925 4.830 50 10 HJCAMM O=C(Oc1ccc(/C=C2\SC(=S)[N-]C2=O)cc1)c1ccc(Cl)c(Cl)c1 ZINC000022170809 558465220 /nfs/dbraw/zinc/46/52/20/558465220.db2.gz PXYZWIWHRBFSCR-AUWJEWJLSA-N -1 1 410.303 4.701 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2ccc(Br)c(Cl)c2)o1 ZINC000013880982 558599749 /nfs/dbraw/zinc/59/97/49/558599749.db2.gz UBLVSQFBFNQOPN-SDQBBNPISA-N -1 1 400.706 4.851 50 10 HJCAMM Cc1ccccc1N1C(=O)C(=Cc2cc(Cl)cc(Cl)c2[O-])C(=O)NC1=S ZINC000034222414 560589998 /nfs/dbraw/zinc/58/99/98/560589998.db2.gz KZHAZHRMBIZBFE-GHXNOFRVSA-N -1 1 407.278 4.679 50 10 HJCAMM CC(C)(C)c1ccc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000004590691 569255574 /nfs/dbraw/zinc/25/55/74/569255574.db2.gz HMMDKDGJKCLEEA-RGEXLXHISA-N -1 1 413.564 4.931 50 10 HJCAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCc1c(F)cccc1Cl ZINC000016214221 558778876 /nfs/dbraw/zinc/77/88/76/558778876.db2.gz BQWQLUGDBWKKGB-NVNXTCNLSA-N -1 1 409.891 4.556 50 10 HJCAMM CCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)ccc1Cl ZINC000017918429 558828735 /nfs/dbraw/zinc/82/87/35/558828735.db2.gz GDLVUUREYRZTTI-UNOMPAQXSA-N -1 1 411.889 4.852 50 10 HJCAMM CC(C)(C)c1ccc(OCCOc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000004599830 558835338 /nfs/dbraw/zinc/83/53/38/558835338.db2.gz OQMZOYPZNIBHPO-RGEXLXHISA-N -1 1 413.564 4.931 50 10 HJCAMM Cc1cccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000005203350 560538280 /nfs/dbraw/zinc/53/82/80/560538280.db2.gz CSGBGRUKJJVWHT-BOPFTXTBSA-N -1 1 405.928 4.595 50 10 HJCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCCSc2ccc(Cl)cc2)cc1 ZINC000005203354 560538293 /nfs/dbraw/zinc/53/82/93/560538293.db2.gz IDRDIXOWAYLBSD-WJDWOHSUSA-N -1 1 407.969 5.000 50 10 HJCAMM CCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)ccc1Cl ZINC000101114163 560786889 /nfs/dbraw/zinc/78/68/89/560786889.db2.gz GDLVUUREYRZTTI-XDHOZWIPSA-N -1 1 411.889 4.852 50 10 HJCAMM CCOc1ccc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)cc1 ZINC000019878793 569357417 /nfs/dbraw/zinc/35/74/17/569357417.db2.gz LHLIHQVCJZVOKV-UHFFFAOYSA-N -1 1 423.387 4.770 50 10 HJCAMM