smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)c1cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)nc(-c2ccncc2)n1 ZINC000008623021 560209825 /nfs/dbraw/zinc/20/98/25/560209825.db2.gz RJXJONPQVMRFIV-BDTNDASRSA-N -1 2 511.717 4.660 40 0 biogenic,in-vitro KJABLM CCC1=C(C)[C@H](Cc2[nH]c(/C=C3\[NH+]=C(C[C@@H]4NC(=O)C(C)=C4CC)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000056871206 554351094 /nfs/dbraw/zinc/35/10/94/554351094.db2.gz UNKYOXKQMHLGPW-LWQVJXFASA-N -1 2 590.721 4.700 40 0 KJABLM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060028260 554491789 /nfs/dbraw/zinc/49/17/89/554491789.db2.gz RABHSARUVZZZHQ-UHFFFAOYSA-N -1 2 606.513 4.727 40 0 KJABLM Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2Cl)c1 ZINC000060028280 554491689 /nfs/dbraw/zinc/49/16/89/554491689.db2.gz XRMHJCDWGGEHRT-UHFFFAOYSA-N -1 2 572.068 4.601 40 0 KJABLM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)n1 ZINC000060028281 554491668 /nfs/dbraw/zinc/49/16/68/554491668.db2.gz YUOHDBYVZGJCNC-UHFFFAOYSA-N -1 2 586.095 4.909 40 0 KJABLM CC[C@H]1C(=O)N[C@@H](CC2=[NH+]/C(=C/c3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)[C@@H]1C ZINC000064622182 554513383 /nfs/dbraw/zinc/51/33/83/554513383.db2.gz DEEUSUJLZQQESV-BQUSTMGCSA-N -1 2 594.753 4.571 40 0 in-vitro KJABLM CCC1=C(C)[C@H](Cc2[nH]c(/C=C3\[NH+]=C(C[C@H]4NC(=O)C(C)=C4CC)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000085977505 553692927 /nfs/dbraw/zinc/69/29/27/553692927.db2.gz UNKYOXKQMHLGPW-CIVNSQQOSA-N -1 2 590.721 4.700 40 0 KJABLM CCOc1cc(S(=O)(=O)[N-]c2cccc(NS(=O)(=O)c3ccc(Cl)c(OCC)c3)n2)ccc1Cl ZINC000101454140 554776236 /nfs/dbraw/zinc/77/62/36/554776236.db2.gz DQCGVTMWQNUPDK-UHFFFAOYSA-N -1 2 546.454 4.787 40 0 KJABLM CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000106128975 571411337 /nfs/dbraw/zinc/41/13/37/571411337.db2.gz NANNIWHYVDCRHQ-UHFFFAOYSA-N -1 2 618.784 4.899 40 0 KJABLM O=C([O-])/C(=C\c1cc(I)c(O)c(I)c1)c1ccc(I)cc1 ZINC000150363368 571464329 /nfs/dbraw/zinc/46/43/29/571464329.db2.gz PPTRTPWUTBZHIW-WZUFQYTHSA-N -1 2 617.946 4.831 40 0 KJABLM O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000150405308 571479163 /nfs/dbraw/zinc/47/91/63/571479163.db2.gz ZQPLUQLVNOFZFE-UHFFFAOYSA-N -1 2 750.039 4.826 40 0 KJABLM CC[C@H]1C(=O)N[C@@H](CC2=[NH+]/C(=C\c3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)[C@@H]1C ZINC000299888287 572141141 /nfs/dbraw/zinc/14/11/41/572141141.db2.gz DEEUSUJLZQQESV-SJQNMOGKSA-N -1 2 594.753 4.571 40 0 KJABLM CCC1=C(C)[C@H](Cc2[nH]c(/C=C3/[NH+]=C(C[C@H]4NC(=O)C(C)=C4CC)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000299888706 572142112 /nfs/dbraw/zinc/14/21/12/572142112.db2.gz UNKYOXKQMHLGPW-QWKYUNFYSA-N -1 2 590.721 4.700 40 0 KJABLM CCC1=C(C)[C@H](Cc2[nH]c(/C=C3/[NH+]=C(C[C@@H]4NC(=O)C(C)=C4CC)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000299888707 572142213 /nfs/dbraw/zinc/14/22/13/572142213.db2.gz UNKYOXKQMHLGPW-XEYADGQRSA-N -1 2 590.721 4.700 40 0 KJABLM [NH3+]c1cc2c(oc3c(Br)c(=O)c([N+](=O)[O-])cc-3c2-c2ccccc2C(=O)[O-])c(Br)c1[O-] ZINC000390822305 572155495 /nfs/dbraw/zinc/15/54/95/572155495.db2.gz CJFSIVMKTPWPEL-UHFFFAOYSA-N -1 2 550.115 4.984 40 0 KJABLM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Br)c(O)c(I)c3)C(=O)[O-])n2)c1 ZINC000408632280 572288619 /nfs/dbraw/zinc/28/86/19/572288619.db2.gz IHRVFMLPURRICQ-WCSRMQSCSA-N -1 2 604.220 4.779 40 0 KJABLM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(I)cc(I)c3O)C(=O)[O-])n2)c1 ZINC000408633170 572289820 /nfs/dbraw/zinc/28/98/20/572289820.db2.gz LYKCRWXRQNIFGY-UUASQNMZSA-N -1 2 651.220 4.622 40 0 KJABLM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Cl)cc(I)c3O)C(=O)[O-])n2)c1 ZINC000408633727 572290504 /nfs/dbraw/zinc/29/05/04/572290504.db2.gz OVARSXQVJXCLCO-UUASQNMZSA-N -1 2 559.769 4.670 40 0 KJABLM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Br)cc(I)c3O)C(=O)[O-])n2)c1 ZINC000408633820 572290724 /nfs/dbraw/zinc/29/07/24/572290724.db2.gz PSOFBAVYBUYNII-UUASQNMZSA-N -1 2 604.220 4.779 40 0 KJABLM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Br)cc(Cl)c3O)C(=O)[O-])n2)c1 ZINC000408634738 572291862 /nfs/dbraw/zinc/29/18/62/572291862.db2.gz XBQMYRKXYXFBBH-UUASQNMZSA-N -1 2 512.769 4.828 40 0 KJABLM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Br)cc(Br)c3O)C(=O)[O-])n2)c1 ZINC000408634888 572291949 /nfs/dbraw/zinc/29/19/49/572291949.db2.gz XRKBDLTWGXMCMK-UUASQNMZSA-N -1 2 557.220 4.937 40 0 KJABLM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(I)c(O)c(I)c3)C(=O)[O-])n2)c1 ZINC000408634943 572292098 /nfs/dbraw/zinc/29/20/98/572292098.db2.gz YEPWIPRGJFVXBX-WCSRMQSCSA-N -1 2 651.220 4.622 40 0 KJABLM COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)c(O)c(Br)c3)C(=O)[O-])n[nH]2)c1 ZINC000408635112 572292192 /nfs/dbraw/zinc/29/21/92/572292192.db2.gz YWVQGHNHHDGHTH-WCSRMQSCSA-N -1 2 557.220 4.937 40 0 KJABLM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Cl)cc(Br)c3O)C(=O)[O-])n2)c1 ZINC000408635137 572292182 /nfs/dbraw/zinc/29/21/82/572292182.db2.gz ZFWGMCYECDJZJW-UUASQNMZSA-N -1 2 512.769 4.828 40 0 KJABLM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1 ZINC000408714531 1066551493 /nfs/dbraw/zinc/55/14/93/1066551493.db2.gz AYDJYOZFEFCKFJ-UHFFFAOYSA-N -1 2 589.761 4.953 40 0 KJABLM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1 ZINC000408715048 1066550183 /nfs/dbraw/zinc/55/01/83/1066550183.db2.gz YXAUNHOKLWOLAM-UHFFFAOYSA-N -1 2 575.734 4.563 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1 ZINC000409065068 1066825624 /nfs/dbraw/zinc/82/56/24/1066825624.db2.gz HCPCVTFLPUWJLX-UHFFFAOYSA-N -1 2 661.600 4.552 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000409068921 1066844216 /nfs/dbraw/zinc/84/42/16/1066844216.db2.gz KIWSANVJZVWUHW-UHFFFAOYSA-N -1 2 679.590 4.691 40 0 KJABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1Cl ZINC000409068980 1066317432 /nfs/dbraw/zinc/31/74/32/1066317432.db2.gz VCIVWPHLMWBKHG-UHFFFAOYSA-N -1 2 682.018 4.815 40 0 KJABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409069140 1066843540 /nfs/dbraw/zinc/84/35/40/1066843540.db2.gz VFGMUVYMYQEEJD-UHFFFAOYSA-N -1 2 726.469 4.924 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000409069668 1066842937 /nfs/dbraw/zinc/84/29/37/1066842937.db2.gz WUJKXSAWGOGVNG-UHFFFAOYSA-N -1 2 675.627 4.860 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000409069701 1066842922 /nfs/dbraw/zinc/84/29/22/1066842922.db2.gz XFAVYAGNNLWQBK-UHFFFAOYSA-N -1 2 679.590 4.691 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccccc1F ZINC000409072588 1066319305 /nfs/dbraw/zinc/31/93/05/1066319305.db2.gz CSYIPJUBUBTIQU-UHFFFAOYSA-N -1 2 679.590 4.691 40 0 KJABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000409073915 1066838398 /nfs/dbraw/zinc/83/83/98/1066838398.db2.gz OATLJMDHDOEDJK-UHFFFAOYSA-N -1 2 682.018 4.815 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000409075529 1066836212 /nfs/dbraw/zinc/83/62/12/1066836212.db2.gz WQMQMFASUWNAGR-UHFFFAOYSA-N -1 2 675.627 4.860 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000409090055 1066866915 /nfs/dbraw/zinc/86/69/15/1066866915.db2.gz QBIYUGYEBQQJGJ-UHFFFAOYSA-N -1 2 631.176 4.751 40 0 KJABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000409096581 1066856591 /nfs/dbraw/zinc/85/65/91/1066856591.db2.gz KADXMQSNZKVMLA-UHFFFAOYSA-N -1 2 682.018 4.815 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000409097805 1066878148 /nfs/dbraw/zinc/87/81/48/1066878148.db2.gz OOSMOMLFAXVLAV-UHFFFAOYSA-N -1 2 635.139 4.582 40 0 KJABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000409099560 1066875270 /nfs/dbraw/zinc/87/52/70/1066875270.db2.gz OJCLZYFMYFWUBM-UHFFFAOYSA-N -1 2 637.567 4.706 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000409099820 1066874784 /nfs/dbraw/zinc/87/47/84/1066874784.db2.gz LUIVOLJTDFTSGT-UHFFFAOYSA-N -1 2 631.176 4.751 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1F ZINC000409102763 1066886660 /nfs/dbraw/zinc/88/66/60/1066886660.db2.gz UAUDELCLCVJDCX-UHFFFAOYSA-N -1 2 635.139 4.582 40 0 KJABLM COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000409102835 1066886786 /nfs/dbraw/zinc/88/67/86/1066886786.db2.gz UJNFUACDOYRNIK-UHFFFAOYSA-N -1 2 637.567 4.706 40 0 KJABLM CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000409104092 1066884605 /nfs/dbraw/zinc/88/46/05/1066884605.db2.gz IRACYBQZJZMMAD-UHFFFAOYSA-N -1 2 635.139 4.582 40 0 KJABLM COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC(=O)[O-] ZINC000409275454 1066405477 /nfs/dbraw/zinc/40/54/77/1066405477.db2.gz JLNDCKRVHKZBNH-UHFFFAOYSA-N -1 2 540.576 4.738 40 0 KJABLM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000409409608 1067134493 /nfs/dbraw/zinc/13/44/93/1067134493.db2.gz ITKPNRKRELITGW-UHFFFAOYSA-N -1 2 581.672 4.866 40 0 KJABLM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000409409608 1067134486 /nfs/dbraw/zinc/13/44/86/1067134486.db2.gz ITKPNRKRELITGW-UHFFFAOYSA-N -1 2 581.672 4.866 40 0 KJABLM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000409409608 1067134482 /nfs/dbraw/zinc/13/44/82/1067134482.db2.gz ITKPNRKRELITGW-UHFFFAOYSA-N -1 2 581.672 4.866 40 0 KJABLM