smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(Br)c1 ZINC000021010349 526307072 /nfs/dbraw/zinc/30/70/72/526307072.db2.gz WPLDLCOATBQWSJ-AWEZNQCLSA-N 0 2 448.364 2.423 40 0 IEABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000014225220 556394130 /nfs/dbraw/zinc/39/41/30/556394130.db2.gz MNGJBYGSSMYKAH-UHFFFAOYSA-N 0 2 426.516 2.289 40 0 IEABLN Cc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)CCn4ncc5ccccc5c4=O)C3)cc2n1 ZINC000100138017 557242258 /nfs/dbraw/zinc/24/22/58/557242258.db2.gz UPMPUTDDUUYHAW-KRWDZBQOSA-N 0 2 432.484 2.250 40 0 IEABLN CC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234545 557253329 /nfs/dbraw/zinc/25/33/29/557253329.db2.gz YZOGPDJYYXDKDB-ZBFHGGJFSA-N 0 2 425.533 2.482 40 0 IEABLN COc1cc(C2=NN(C(C)=O)[C@H]([NH2+][C@@H](Cc3ccccc3)C(=O)[O-])C2)cc(OC)c1OC ZINC000036665005 557518191 /nfs/dbraw/zinc/51/81/91/557518191.db2.gz FBKMIDJMPUHEBL-RXVVDRJESA-N 0 2 441.484 2.280 40 0 IEABLN O=C([O-])c1cccc(O[C@@H]2C[N@@H+](CC(=O)Nc3ccc(Br)cc3)C[C@H]2O)c1 ZINC000257301223 568711933 /nfs/dbraw/zinc/71/19/33/568711933.db2.gz RXMRBEQYNUVUGJ-IAGOWNOFSA-N 0 2 435.274 2.210 40 0 IEABLN O=C([O-])c1cccc(O[C@@H]2C[N@H+](CC(=O)Nc3ccc(Br)cc3)C[C@H]2O)c1 ZINC000257301223 568711936 /nfs/dbraw/zinc/71/19/36/568711936.db2.gz RXMRBEQYNUVUGJ-IAGOWNOFSA-N 0 2 435.274 2.210 40 0 IEABLN COc1cccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1OCC(=O)[O-] ZINC000261364933 569315779 /nfs/dbraw/zinc/31/57/79/569315779.db2.gz OTSOSJGIEATRHB-GOSISDBHSA-O 0 2 427.462 2.303 40 0 IEABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nn1 ZINC000003096207 569440051 /nfs/dbraw/zinc/44/00/51/569440051.db2.gz VQICTWJJMHIAAD-UHFFFAOYSA-N 0 2 443.510 2.413 40 0 IEABLN CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCC5)C4)[nH]n3c(=O)c2C1 ZINC000019085976 556699732 /nfs/dbraw/zinc/69/97/32/556699732.db2.gz GZFRFELTXHEORS-MRXNPFEDSA-N 0 2 425.533 2.482 40 0 IEABLN O=C(CN1C(=O)S[C@@H]([C@H]2SC(=O)NC2=O)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000065090496 556832437 /nfs/dbraw/zinc/83/24/37/556832437.db2.gz FSMYRHPJVRPLDJ-ZJUUUORDSA-N 0 2 433.389 2.060 40 0 IEABLN CC[C@H](C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234551 557253171 /nfs/dbraw/zinc/25/31/71/557253171.db2.gz YZOGPDJYYXDKDB-GOEBONIOSA-N 0 2 425.533 2.482 40 0 IEABLN Cc1nc2cc([C@@H]3CCN(C(=O)c4cccnc4)C3)[nH]n2c(=O)c1CCC(=O)NC(C)C ZINC000257208529 568669162 /nfs/dbraw/zinc/66/91/62/568669162.db2.gz BMNJRAGMGYLHFW-QGZVFWFLSA-N 0 2 436.516 2.225 40 0 IEABLN COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)nn1 ZINC000003158338 569440975 /nfs/dbraw/zinc/44/09/75/569440975.db2.gz OHEXHBKAQYKZAM-UHFFFAOYSA-N 0 2 433.471 2.006 40 0 IEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C ZINC000020493127 525084137 /nfs/dbraw/zinc/08/41/37/525084137.db2.gz YDUIGHWMHRJGOD-UHFFFAOYSA-N 0 2 434.499 2.395 40 0 IEABLN CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)s1 ZINC000222943112 557406643 /nfs/dbraw/zinc/40/66/43/557406643.db2.gz CLBSGLXGVWPLEG-UHFFFAOYSA-N 0 2 428.517 2.113 40 0 IEABLN COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1cc(F)ccc1OC ZINC000223692923 557502875 /nfs/dbraw/zinc/50/28/75/557502875.db2.gz HBUHLVIEZJZWRA-UHFFFAOYSA-N 0 2 432.495 2.330 40 0 IEABLN COc1cc(C2=NN(C(C)=O)[C@@H]([NH2+][C@H](Cc3ccccc3)C(=O)[O-])C2)cc(OC)c1OC ZINC000036665008 557518260 /nfs/dbraw/zinc/51/82/60/557518260.db2.gz FBKMIDJMPUHEBL-WIYYLYMNSA-N 0 2 441.484 2.280 40 0 IEABLN CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)s1 ZINC000225152010 557692848 /nfs/dbraw/zinc/69/28/48/557692848.db2.gz YYSPDLZUPOSJOT-UHFFFAOYSA-N 0 2 428.546 2.473 40 0 IEABLN Cc1nc2cc([C@@H]3CCN(C(=O)c4cnsc4)C3)[nH]n2c(=O)c1CCC(=O)NC(C)C ZINC000257237760 568682845 /nfs/dbraw/zinc/68/28/45/568682845.db2.gz HIBASAIFMUWEAK-CQSZACIVSA-N 0 2 442.545 2.287 40 0 IEABLN Cc1cc(N2CC[C@](O)(CNC(=O)CC3(CC(=O)[O-])CCCC3)C2)c2cnccc2[nH+]1 ZINC000257267604 568696365 /nfs/dbraw/zinc/69/63/65/568696365.db2.gz MIALMVBJOKWMTB-QHCPKHFHSA-N 0 2 426.517 2.421 40 0 IEABLN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(Br)c1 ZINC000021010347 526304769 /nfs/dbraw/zinc/30/47/69/526304769.db2.gz WPLDLCOATBQWSJ-CQSZACIVSA-N 0 2 448.364 2.423 40 0 IEABLN NC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000035127090 555829741 /nfs/dbraw/zinc/82/97/41/555829741.db2.gz DTGHROKDSSIKIU-VIZOYTHASA-N 0 2 432.392 2.362 40 0 IEABLN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl ZINC000223330506 557459723 /nfs/dbraw/zinc/45/97/23/557459723.db2.gz MQOGVHDKVUVSBS-UHFFFAOYSA-N 0 2 442.833 2.379 40 0 IEABLN Cc1nc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)sc1C(=O)N(C)C ZINC000223350298 557461295 /nfs/dbraw/zinc/46/12/95/557461295.db2.gz IJLBCAGPIBKTGW-UHFFFAOYSA-N 0 2 430.895 2.052 40 0 IEABLN COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)C(C)C)s3)s2)cc1 ZINC000225818144 557780627 /nfs/dbraw/zinc/78/06/27/557780627.db2.gz QVBRRJRYUXRTLL-UHFFFAOYSA-N 0 2 440.532 2.461 40 0 IEABLN Cc1cc(N2CC[C@@](O)(CNC(=O)CC3(CC(=O)[O-])CCCC3)C2)c2cnccc2[nH+]1 ZINC000257267603 568696531 /nfs/dbraw/zinc/69/65/31/568696531.db2.gz MIALMVBJOKWMTB-HSZRJFAPSA-N 0 2 426.517 2.421 40 0 IEABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1F ZINC000044842961 569584721 /nfs/dbraw/zinc/58/47/21/569584721.db2.gz UVNYSYALEYJXKU-UHFFFAOYSA-N 0 2 437.474 2.831 40 0 IEABLN O=C(CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1)Nc1ccc(Br)cn1 ZINC000000855563 555571115 /nfs/dbraw/zinc/57/11/15/555571115.db2.gz KWADWEJHLHUOOY-UHFFFAOYSA-N 0 2 433.287 2.312 40 0 IEABLN O=C(CSC1=NC(=O)[C@H](c2ccccc2)C(=O)N1)Nc1ccc(Br)cn1 ZINC000000855563 555571116 /nfs/dbraw/zinc/57/11/16/555571116.db2.gz KWADWEJHLHUOOY-UHFFFAOYSA-N 0 2 433.287 2.312 40 0 IEABLN O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000013543937 556513895 /nfs/dbraw/zinc/51/38/95/556513895.db2.gz KHUKLOTWIPDCJZ-PMACEKPBSA-N 0 2 436.468 2.059 40 0 IEABLN O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000013543937 556513897 /nfs/dbraw/zinc/51/38/97/556513897.db2.gz KHUKLOTWIPDCJZ-PMACEKPBSA-N 0 2 436.468 2.059 40 0 IEABLN Cc1cc(=O)n2[nH]c([C@@H]3CCCN(C(=O)CCn4ncc5ccccc5c4=O)C3)cc2n1 ZINC000100138015 557242098 /nfs/dbraw/zinc/24/20/98/557242098.db2.gz UPMPUTDDUUYHAW-QGZVFWFLSA-N 0 2 432.484 2.250 40 0 IEABLN CCc1cc(=O)n2[nH]c(C3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)cc2n1 ZINC000100723862 557271367 /nfs/dbraw/zinc/27/13/67/557271367.db2.gz WASRHQUAEDDQNS-UHFFFAOYSA-N 0 2 442.541 2.350 40 0 IEABLN O=C(CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000101375859 557291977 /nfs/dbraw/zinc/29/19/77/557291977.db2.gz FSMYRHPJVRPLDJ-VHSXEESVSA-N 0 2 433.389 2.060 40 0 IEABLN O=C(CN1C(=O)S[C@@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000101375857 557291997 /nfs/dbraw/zinc/29/19/97/557291997.db2.gz FSMYRHPJVRPLDJ-UWVGGRQHSA-N 0 2 433.389 2.060 40 0 IEABLN CCCCCc1c(O)nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[nH]c1=O ZINC000015958246 557467997 /nfs/dbraw/zinc/46/79/97/557467997.db2.gz ZCWPVYQMEIXSKN-LSDHHAIUSA-N 0 2 444.557 2.108 40 0 IEABLN CC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H]5[C@@H]6CCCC[C@@H]65)CC4)[nH]n3c(=O)c2C1 ZINC000247941824 569206504 /nfs/dbraw/zinc/20/65/04/569206504.db2.gz NKZLXCGRYDIFNM-YPGOJHLTSA-N 0 2 437.544 2.482 40 0 IEABLN O=C1N=C(SCc2ccccc2)NN2C(=C(O)c3ccccc3)N=c3ccccc3=C12 ZINC000588225431 557152130 /nfs/dbraw/zinc/15/21/30/557152130.db2.gz GIVNNGKPJXAYPX-JOCHJYFZSA-N 0 2 426.501 2.273 40 0 IEABLN Cc1cc2nc([C@H](C)NS(=O)(=O)c3cc(N4CCCC4=O)ccc3C)cc(=O)n2[nH]1 ZINC000100217889 557248504 /nfs/dbraw/zinc/24/85/04/557248504.db2.gz WMLTYNBRPDYXMH-AWEZNQCLSA-N 0 2 429.502 2.218 40 0 IEABLN CC[C@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234546 557253312 /nfs/dbraw/zinc/25/33/12/557253312.db2.gz YZOGPDJYYXDKDB-HOCLYGCPSA-N 0 2 425.533 2.482 40 0 IEABLN CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)s1 ZINC000223621335 557493074 /nfs/dbraw/zinc/49/30/74/557493074.db2.gz BEUZUFHUOOKTEM-UHFFFAOYSA-N 0 2 428.546 2.473 40 0 IEABLN COc1cc(C2=NN(C(C)=O)[C@@H]([NH2+][C@@H](Cc3ccccc3)C(=O)[O-])C2)cc(OC)c1OC ZINC000036665006 557518227 /nfs/dbraw/zinc/51/82/27/557518227.db2.gz FBKMIDJMPUHEBL-GHTZIAJQSA-N 0 2 441.484 2.280 40 0 IEABLN O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000257226791 568677172 /nfs/dbraw/zinc/67/71/72/568677172.db2.gz FMFFZZZSCJAJQF-UHFFFAOYSA-N 0 2 439.331 2.400 40 0 IEABLN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC(C(N)=O)CC2)cc1 ZINC000002202774 132248858 /nfs/dbraw/zinc/24/88/58/132248858.db2.gz LGLGQXFVHUWEMY-UHFFFAOYSA-N 0 2 425.514 2.441 40 0 IEABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000222757185 557383604 /nfs/dbraw/zinc/38/36/04/557383604.db2.gz CVLDDDFZKVESIE-UHFFFAOYSA-N 0 2 446.934 2.170 40 0 IEABLN COc1cc(C2=NN(C(C)=O)[C@H]([NH2+][C@H](Cc3ccccc3)C(=O)[O-])C2)cc(OC)c1OC ZINC000036665007 557518234 /nfs/dbraw/zinc/51/82/34/557518234.db2.gz FBKMIDJMPUHEBL-NQIIRXRSSA-N 0 2 441.484 2.280 40 0 IEABLN CC(=O)Nc1c(O)nc(SCC(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O ZINC000002769762 557522181 /nfs/dbraw/zinc/52/21/81/557522181.db2.gz VAXZPDMUADBGJV-LIRRHRJNSA-N 0 2 438.509 2.031 40 0 IEABLN Cc1nc2cc([C@H]3CCN(C(=O)c4cnsc4)C3)[nH]n2c(=O)c1CCC(=O)NC(C)C ZINC000257237759 568682825 /nfs/dbraw/zinc/68/28/25/568682825.db2.gz HIBASAIFMUWEAK-AWEZNQCLSA-N 0 2 442.545 2.287 40 0 IEABLN COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1C(=O)CC(C)(C)CC(=O)[O-] ZINC000035442245 523806918 /nfs/dbraw/zinc/80/69/18/523806918.db2.gz DZBCIGGDKZQJJI-SFHVURJKSA-N 0 2 443.500 2.257 40 0 biogenic,in-vitro IEABLN CC(=O)N1CCc2nc3cc(C4CCN(C(=O)c5ccc(F)cc5)CC4)[nH]n3c(=O)c2C1 ZINC000019018037 556692999 /nfs/dbraw/zinc/69/29/99/556692999.db2.gz UGFPSSHYGALOQN-UHFFFAOYSA-N 0 2 437.475 2.498 40 0 IEABLN CC(C)(C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1 ZINC000019081247 556696063 /nfs/dbraw/zinc/69/60/63/556696063.db2.gz LFHZFDAJDKKPSU-HNNXBMFYSA-N 0 2 425.533 2.482 40 0 IEABLN CC(C)(C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1 ZINC000019081245 556696071 /nfs/dbraw/zinc/69/60/71/556696071.db2.gz LFHZFDAJDKKPSU-OAHLLOKOSA-N 0 2 425.533 2.482 40 0 IEABLN Cc1c(C(=O)C=C(O)C(=O)Nc2cccc(C(F)(F)F)c2)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000102957842 557310954 /nfs/dbraw/zinc/31/09/54/557310954.db2.gz GMENEGNMIFTQKH-UHFFFAOYSA-N 0 2 433.342 2.214 40 0 IEABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)nc1C ZINC000223249639 557451132 /nfs/dbraw/zinc/45/11/32/557451132.db2.gz GHLKLVWMYOATRA-UHFFFAOYSA-N 0 2 441.531 2.204 40 0 IEABLN O=C([O-])c1cccc(O[C@@H]2C[N@@H+](CC(=O)Nc3nc4ccc(F)cc4s3)C[C@H]2O)c1 ZINC000257211136 568670536 /nfs/dbraw/zinc/67/05/36/568670536.db2.gz BXQTXHWQTQONDC-HZPDHXFCSA-N 0 2 431.445 2.196 40 0 IEABLN O=C([O-])c1cccc(O[C@@H]2C[N@H+](CC(=O)Nc3nc4ccc(F)cc4s3)C[C@H]2O)c1 ZINC000257211136 568670540 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