smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=S)S/C1=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000002301114 204033381 /nfs/dbraw/zinc/03/33/81/204033381.db2.gz SULFIKDZDGQWBD-WUXMJOGZSA-N -1 1 356.255 4.742 50 10 FJCAMM CCCCc1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1 ZINC000002805743 204059386 /nfs/dbraw/zinc/05/93/86/204059386.db2.gz RIFGVOXEWGBOIC-LDADJPATSA-N -1 1 354.475 4.761 50 10 FJCAMM CCCCc1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1 ZINC000013881537 570794710 /nfs/dbraw/zinc/79/47/10/570794710.db2.gz RIFGVOXEWGBOIC-PDGQHHTCSA-N -1 1 354.475 4.761 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000001269268 206147296 /nfs/dbraw/zinc/14/72/96/206147296.db2.gz WVMZZSRDJRQJDI-IZZDOVSWSA-N -1 1 356.255 4.742 50 10 FJCAMM CCCc1cc(=O)oc2c(C)c([O-])c(CNc3ccc(OCC)cc3)cc12 ZINC000009423809 204366737 /nfs/dbraw/zinc/36/67/37/204366737.db2.gz WOLISKHLUALMKY-UHFFFAOYSA-N -1 1 367.445 4.770 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000013382258 204529409 /nfs/dbraw/zinc/52/94/09/204529409.db2.gz VRRGUXZKRFEHEL-SDQBBNPISA-N -1 1 356.255 4.742 50 10 FJCAMM CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc21 ZINC000020010820 211264530 /nfs/dbraw/zinc/26/45/30/211264530.db2.gz WZNAIIFDNSSJCC-UHFFFAOYSA-N -1 1 364.228 4.534 50 10 biogenic,in-vitro FJCAMM CN(Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccccc3)coc21 ZINC000019792790 210234964 /nfs/dbraw/zinc/23/49/64/210234964.db2.gz NROHXHKICKNGSJ-UHFFFAOYSA-N -1 1 371.436 4.798 50 10 FJCAMM CCCCc1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1 ZINC000002777320 210421446 /nfs/dbraw/zinc/42/14/46/210421446.db2.gz XXMWAOVVCGWZMF-LDADJPATSA-N -1 1 370.543 4.926 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(SCc2ccc(Cl)cc2)o1 ZINC000005028569 570575805 /nfs/dbraw/zinc/57/58/05/570575805.db2.gz QANCVKWPXCBGRT-GHXNOFRVSA-N -1 1 367.904 4.714 50 10 FJCAMM CCOc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Cl)c1[O-] ZINC000012411350 570743390 /nfs/dbraw/zinc/74/33/90/570743390.db2.gz SUBMRWBVOYVTQQ-YBEGLDIGSA-N -1 1 373.861 4.814 50 10 FJCAMM O=C1[N-]C(=S)C(=Cc2cn(Cc3ccccc3)c3ccccc23)S1 ZINC000001472475 204009855 /nfs/dbraw/zinc/00/98/55/204009855.db2.gz JLTFQRGQRJJSPS-YVLHZVERSA-N -1 1 350.468 4.814 50 10 FJCAMM Cc1c(C=C2SC(=O)[N-]C2=O)cc(-c2ccccc2)n1-c1ccccc1 ZINC000013810036 570791457 /nfs/dbraw/zinc/79/14/57/570791457.db2.gz QWNAQKLDILSDII-UYRXBGFRSA-N -1 1 360.438 4.777 50 10 FJCAMM C[N@@H+](Cc1nc2ccccc2s1)Cc1c([O-])c(Cl)cc(Cl)c1[O-] ZINC000012920604 571145279 /nfs/dbraw/zinc/14/52/79/571145279.db2.gz ZFOKTBRIZKDENH-UHFFFAOYSA-N -1 1 369.273 4.646 50 10 FJCAMM O=C1[N-]C(=S)SC1=Cc1cccn1Cc1ccc(Cl)cc1Cl ZINC000017075692 211178622 /nfs/dbraw/zinc/17/86/22/211178622.db2.gz JUJAXUCTHXQFOA-QPEQYQDCSA-N -1 1 369.298 4.743 50 10 FJCAMM Cc1ccc(-c2csc(SCC(=O)c3ccc([O-])c(O)c3)n2)cc1 ZINC000023483662 570964639 /nfs/dbraw/zinc/96/46/39/570964639.db2.gz GZCBZSNHYYYJPS-UHFFFAOYSA-N -1 1 357.456 4.505 50 10 FJCAMM CCOc1cc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc(Cl)c1[O-] ZINC000000997443 219350886 /nfs/dbraw/zinc/35/08/86/219350886.db2.gz SUBMRWBVOYVTQQ-MHWRWJLKSA-N -1 1 373.861 4.814 50 10 FJCAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000001187165 219386345 /nfs/dbraw/zinc/38/63/45/219386345.db2.gz FOONSDURONQDMT-GZTJUZNOSA-N -1 1 354.475 4.716 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000013371238 220066136 /nfs/dbraw/zinc/06/61/36/220066136.db2.gz FYESFZCNOWKHTA-SDQBBNPISA-N -1 1 356.255 4.742 50 10 FJCAMM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013590187 220077140 /nfs/dbraw/zinc/07/71/40/220077140.db2.gz SDWADIQSZIPNGF-UVTDQMKNSA-N -1 1 372.837 4.768 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000012428514 570743874 /nfs/dbraw/zinc/74/38/74/570743874.db2.gz PQCBMLVRDBJEMS-SDQBBNPISA-N -1 1 356.255 4.742 50 10 FJCAMM O=S(=O)(Nc1cc(Cl)c([O-])c(Cl)c1)c1ccc2ccccc2c1 ZINC000000879753 571113578 /nfs/dbraw/zinc/11/35/78/571113578.db2.gz OEXMVPQZPJUYJS-UHFFFAOYSA-N -1 1 368.241 4.653 50 10 FJCAMM CCCCc1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1 ZINC000013881539 220098162 /nfs/dbraw/zinc/09/81/62/220098162.db2.gz XXMWAOVVCGWZMF-PDGQHHTCSA-N -1 1 370.543 4.926 50 10 FJCAMM O=C1/C(=C/c2ccc([O-])c(Cl)c2)SC(=S)N1C1CCCCC1 ZINC000004689513 219597579 /nfs/dbraw/zinc/59/75/79/219597579.db2.gz VFPSNLBPMLJXJU-ZROIWOOFSA-N -1 1 353.896 4.580 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C/c1ccccc1Sc1ccc(Cl)cc1 ZINC000001023114 570471711 /nfs/dbraw/zinc/47/17/11/570471711.db2.gz YRZLXCJMKYAYHA-NTEUORMPSA-N -1 1 363.916 4.980 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000001084643 570479842 /nfs/dbraw/zinc/47/98/42/570479842.db2.gz FYESFZCNOWKHTA-WUXMJOGZSA-N -1 1 356.255 4.742 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000012794357 570762773 /nfs/dbraw/zinc/76/27/73/570762773.db2.gz WVMZZSRDJRQJDI-WDZFZDKYSA-N -1 1 356.255 4.742 50 10 FJCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000001131034 219377264 /nfs/dbraw/zinc/37/72/64/219377264.db2.gz IGASLWTVCVCQBF-NTEUORMPSA-N -1 1 363.916 4.980 50 10 FJCAMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000013809824 570791604 /nfs/dbraw/zinc/79/16/04/570791604.db2.gz FOONSDURONQDMT-BOPFTXTBSA-N -1 1 354.475 4.716 50 10 FJCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc2ccccc21 ZINC000016193293 570851996 /nfs/dbraw/zinc/85/19/96/570851996.db2.gz SRSHCQATODFDNA-WQRHYEAKSA-N -1 1 364.495 4.736 50 10 FJCAMM COc1ccc(C[N@@H+](Cc2c([O-])c(Cl)cc(Cl)c2[O-])C2CC2)cc1 ZINC000024988816 570988183 /nfs/dbraw/zinc/98/81/83/570988183.db2.gz KHIGAEVYQBKFET-UHFFFAOYSA-N -1 1 368.260 4.578 50 10 FJCAMM O=C1[N-]C(=S)SC1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1 ZINC000004147538 571356140 /nfs/dbraw/zinc/35/61/40/571356140.db2.gz AJDZVKMHZKZQLQ-UHFFFAOYSA-N -1 1 363.463 4.501 50 10 FJCAMM