smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cc2c(c([O-])c1[C@@H](C)OC(C)=O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O ZINC000028973492 561986183 /nfs/dbraw/zinc/98/61/83/561986183.db2.gz MFLXCCWOEBQIHW-SNVBAGLBSA-N -1 1 512.898 4.408 1 10 in-vivo KICFMM COC(=O)c1cc2c(c([O-])c1[C@H](C)OC(C)=O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O ZINC000028973497 561986206 /nfs/dbraw/zinc/98/62/06/561986206.db2.gz MFLXCCWOEBQIHW-JTQLQIEISA-N -1 1 512.898 4.408 1 10 in-vivo KICFMM CCCn1ncc2cc3c(c(=O)c-2c1[O-])-c1c(O)c2c(c(OC)c1CC3)C(=O)c1c(cc(OC(=O)OC)c(C)c1OC(C)=O)C2=O ZINC000049639496 562667761 /nfs/dbraw/zinc/66/77/61/562667761.db2.gz FFYJVMIRATVHII-UHFFFAOYSA-N -1 1 628.590 4.146 1 10 KICFMM Cc1[n-]n(C(=O)c2ccc(C(C)(C)C)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000049757223 562675736 /nfs/dbraw/zinc/67/57/36/562675736.db2.gz PWNVOGDWQJPQDN-PNCZSKEESA-N -1 1 519.587 4.086 1 10 KICFMM COC(=O)[C@@H]1CCC(=O)N1Cc1cc(O)c(O)c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000049841546 562688476 /nfs/dbraw/zinc/68/84/76/562688476.db2.gz JTKHRHBOOCMXFM-NSHDSACASA-N -1 1 624.076 4.051 1 10 KICFMM COC(=O)[C@H]1CCC(=O)N1Cc1cc(O)c(O)c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000049841547 562688473 /nfs/dbraw/zinc/68/84/73/562688473.db2.gz JTKHRHBOOCMXFM-LLVKDONJSA-N -1 1 624.076 4.051 1 10 KICFMM COC(=O)CCCNC(=O)NCc1cc(O)c(O)c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000049878199 562690442 /nfs/dbraw/zinc/69/04/42/562690442.db2.gz MEVCZGFMVBBZMZ-UHFFFAOYSA-N -1 1 641.107 4.140 1 10 KICFMM COc1cc([C@H]2Oc3cc(C4Oc5cc([O-])cc(O)c5C(=O)C4=O)ccc3O[C@H]2C[N-][N+]#N)ccc1O ZINC000072176166 562731529 /nfs/dbraw/zinc/73/15/29/562731529.db2.gz YKCSPOICJRLSKX-GBXCKJPGSA-N -1 1 505.439 4.482 1 10 KICFMM COc1cc([C@@H]2Oc3cc(C4Oc5cc([O-])cc(O)c5C(=O)C4=O)ccc3O[C@H]2C[N-][N+]#N)ccc1O ZINC000072176167 562731553 /nfs/dbraw/zinc/73/15/53/562731553.db2.gz YKCSPOICJRLSKX-RDPSFJRHSA-N -1 1 505.439 4.482 1 10 KICFMM COc1cc([C@H]2Oc3cc(C4Oc5cc([O-])cc(O)c5C(=O)C4=O)ccc3O[C@@H]2C[N-][N+]#N)ccc1O ZINC000072176168 562731524 /nfs/dbraw/zinc/73/15/24/562731524.db2.gz YKCSPOICJRLSKX-HYBUGGRVSA-N -1 1 505.439 4.482 1 10 KICFMM COc1cc([C@@H]2Oc3cc(C4Oc5cc([O-])cc(O)c5C(=O)C4=O)ccc3O[C@@H]2C[N-][N+]#N)ccc1O ZINC000072176169 562731537 /nfs/dbraw/zinc/73/15/37/562731537.db2.gz YKCSPOICJRLSKX-YKSBVNFPSA-N -1 1 505.439 4.482 1 10 KICFMM Cc1c(N2C(=O)CS[C@H]2c2cc(I)cc(I)c2[O-])c(=O)n(-c2ccccc2)n1C ZINC000095565905 562764751 /nfs/dbraw/zinc/76/47/51/562764751.db2.gz VDJQUJLATBZEPM-FQEVSTJZSA-N -1 1 633.249 4.178 1 10 KICFMM Cc1c(N2C(=O)CS[C@@H]2c2cc(I)cc(I)c2[O-])c(=O)n(-c2ccccc2)n1C ZINC000095565906 562764769 /nfs/dbraw/zinc/76/47/69/562764769.db2.gz VDJQUJLATBZEPM-HXUWFJFHSA-N -1 1 633.249 4.178 1 10 KICFMM CC(C)OC(=O)OCOc1cc([O-])c2c(c1)oc(-c1ccc(O)c(O)c1)c(OCOC(=O)OC(C)C)c2=O ZINC000096906478 562798778 /nfs/dbraw/zinc/79/87/78/562798778.db2.gz MOWGXUNDYZPGPK-UHFFFAOYSA-N -1 1 534.470 4.373 1 10 KICFMM Cc1[n-]n(C(=O)c2ccc(C(C)(C)C)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000101305365 562810282 /nfs/dbraw/zinc/81/02/82/562810282.db2.gz PWNVOGDWQJPQDN-GHFCYRQVSA-N -1 1 519.587 4.086 1 10 KICFMM CCOc1ccc2nc(NC(=O)C(O)=C3C([O-])=C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985687 562813888 /nfs/dbraw/zinc/81/38/88/562813888.db2.gz OYGYPFGJGQWDBF-VGSWGCGISA-N -1 1 546.601 4.089 1 10 KICFMM CCOc1ccc2nc(NC(=O)C([O-])=C3C(O)=C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985687 562813887 /nfs/dbraw/zinc/81/38/87/562813887.db2.gz OYGYPFGJGQWDBF-VGSWGCGISA-N -1 1 546.601 4.089 1 10 KICFMM CCOc1ccc2nc(NC(=O)C(O)=C3C([O-])=C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985689 562813883 /nfs/dbraw/zinc/81/38/83/562813883.db2.gz OYGYPFGJGQWDBF-VGOFRKELSA-N -1 1 546.601 4.089 1 10 KICFMM CCOc1ccc2nc(NC(=O)C([O-])=C3C(O)=C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985689 562813882 /nfs/dbraw/zinc/81/38/82/562813882.db2.gz OYGYPFGJGQWDBF-VGOFRKELSA-N -1 1 546.601 4.089 1 10 KICFMM CCOc1ccc2nc(NC(=O)C(O)=C3C([O-])=C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985691 562813870 /nfs/dbraw/zinc/81/38/70/562813870.db2.gz OYGYPFGJGQWDBF-JTSKRJEESA-N -1 1 546.601 4.089 1 10 KICFMM CCOc1ccc2nc(NC(=O)C([O-])=C3C(O)=C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985691 562813869 /nfs/dbraw/zinc/81/38/69/562813869.db2.gz OYGYPFGJGQWDBF-JTSKRJEESA-N -1 1 546.601 4.089 1 10 KICFMM CCOc1ccc2nc(NC(=O)C(O)=C3C([O-])=C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985692 562813877 /nfs/dbraw/zinc/81/38/77/562813877.db2.gz OYGYPFGJGQWDBF-HTAPYJJXSA-N -1 1 546.601 4.089 1 10 KICFMM CCOc1ccc2nc(NC(=O)C([O-])=C3C(O)=C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 ZINC000102985692 562813876 /nfs/dbraw/zinc/81/38/76/562813876.db2.gz OYGYPFGJGQWDBF-HTAPYJJXSA-N -1 1 546.601 4.089 1 10 KICFMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Br)c(Br)cc2oc1=O ZINC000103187291 562815461 /nfs/dbraw/zinc/81/54/61/562815461.db2.gz MHMDPJWMNQEOSM-UHFFFAOYSA-N -1 1 600.248 4.085 1 10 KICFMM O=C1[N-]C(=S)NC(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc2cc(Br)c(Br)cc2oc1=O ZINC000103187291 562815460 /nfs/dbraw/zinc/81/54/60/562815460.db2.gz MHMDPJWMNQEOSM-UHFFFAOYSA-N -1 1 600.248 4.085 1 10 KICFMM O=C1[N-]C(=S)NC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cc2cc(Br)c(Br)cc2oc1=O ZINC000103187291 562815459 /nfs/dbraw/zinc/81/54/59/562815459.db2.gz MHMDPJWMNQEOSM-UHFFFAOYSA-N -1 1 600.248 4.085 1 10 KICFMM COc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c43)c([O-])c3ccccc23)cc1OC ZINC000103267395 562822426 /nfs/dbraw/zinc/82/24/26/562822426.db2.gz OGYAOIRZEOKQGD-UHFFFAOYSA-N -1 1 509.569 4.181 1 10 KICFMM O=C(c1ccncc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1 ZINC000113623567 562826636 /nfs/dbraw/zinc/82/66/36/562826636.db2.gz IOSUAWDFYFIXQF-UHFFFAOYSA-N -1 1 538.979 4.451 1 10 KICFMM C[C@H]1OC(C)(N2CCN(c3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4C(=O)c4ccncc4)cc3)CC2)O[C@@H]1C ZINC000653674046 562906215 /nfs/dbraw/zinc/90/62/15/562906215.db2.gz JAIIDNMTTHBYDA-WOJBJXKFSA-N -1 1 571.099 4.386 1 10 KICFMM C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000008686816 561707562 /nfs/dbraw/zinc/70/75/62/561707562.db2.gz MIXLJFDUWCBMOK-INIZCTEOSA-N -1 1 562.000 4.049 3 10 aggregator KICFMM C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000008686819 561707627 /nfs/dbraw/zinc/70/76/27/561707627.db2.gz MIXLJFDUWCBMOK-MRXNPFEDSA-N -1 1 562.000 4.049 3 10 aggregator KICFMM