smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO/N=C1\CCSC2=C1CN(c1cc3c(cc1N)c(=O)c(C(=O)O)cn3C1CC1)CC2 ZINC000049035866 563136348 /nfs/dbraw/zinc/13/63/48/563136348.db2.gz SOIIQOYGNPQBRX-JJIBRWJFSA-N 0 2 440.525 3.220 1 30 IGEFLN Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC2=C(C1)/C(=N/O)CCS2 ZINC000049053587 563137029 /nfs/dbraw/zinc/13/70/29/563137029.db2.gz DIODIFAUGXBMCF-XQNSMLJCSA-N 0 2 426.498 3.048 1 30 IGEFLN Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cn1 ZINC000095584988 563188736 /nfs/dbraw/zinc/18/87/36/563188736.db2.gz OSWGDHXTZNHMIQ-UHFFFAOYSA-N 0 2 438.494 3.403 1 30 IGEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1nnccc1-c1ccccc1 ZINC000095581454 563187595 /nfs/dbraw/zinc/18/75/95/563187595.db2.gz JAOBXFKASKRFOS-UHFFFAOYSA-N 0 2 436.478 3.460 1 30 IGEFLN Cc1c(N2CCC3=C(C2)C(=O)[C@H](C)CS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000049775776 563139427 /nfs/dbraw/zinc/13/94/27/563139427.db2.gz RGCGMRSWKLMCFU-LLVKDONJSA-N 0 2 439.537 3.341 1 30 IGEFLN CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2cccc(Cl)c2F)c1O ZINC000035328090 563089912 /nfs/dbraw/zinc/08/99/12/563089912.db2.gz SQFYVRWKCFGHHV-UHFFFAOYSA-N 0 2 446.291 3.449 1 30 IGEFLN CSc1ccc(C#CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)SC(=O)NC2=O)cc1 ZINC000038991787 563098625 /nfs/dbraw/zinc/09/86/25/563098625.db2.gz ASSPJNMNZPTGSI-IBGZPJMESA-N 0 2 435.523 3.442 1 30 IGEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1nccnc1-c1ccccc1 ZINC000095580718 563187363 /nfs/dbraw/zinc/18/73/63/563187363.db2.gz UKKOGDYFFAOIQC-UHFFFAOYSA-N 0 2 436.478 3.460 1 30 IGEFLN O=C(Cc1ccccc1)OC1CCN(C(O)=NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000013553920 562992938 /nfs/dbraw/zinc/99/29/38/562992938.db2.gz YEUJUBHGRMJCBP-UHFFFAOYSA-N 0 2 436.917 3.193 1 30 IGEFLN CC1(c2ccc(CCC(=O)NCc3cc(F)c(NS(C)(=O)=O)c(C#N)c3)cc2)CC1 ZINC000040394914 563100616 /nfs/dbraw/zinc/10/06/16/563100616.db2.gz UZXRHXHLQYNXCP-UHFFFAOYSA-N 0 2 429.517 3.369 1 30 IGEFLN CCCCNC(O)=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1 ZINC000043071304 563118078 /nfs/dbraw/zinc/11/80/78/563118078.db2.gz RAPFRRXEQMIIMR-UHFFFAOYSA-N 0 2 440.525 3.200 1 30 IGEFLN C[C@@H]1CSC2=C(CN(c3cc4c(cc3N)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O ZINC000049055191 563137193 /nfs/dbraw/zinc/13/71/93/563137193.db2.gz AGQQNOVBAXTRNP-LLVKDONJSA-N 0 2 425.510 3.033 1 30 IGEFLN COc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)cc1 ZINC000026027874 563028826 /nfs/dbraw/zinc/02/88/26/563028826.db2.gz DASAPVNSUJNRLM-LJQANCHMSA-N 0 2 435.910 3.243 1 30 IGEFLN COc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)cc1 ZINC000026027881 563028865 /nfs/dbraw/zinc/02/88/65/563028865.db2.gz DASAPVNSUJNRLM-IBGZPJMESA-N 0 2 435.910 3.243 1 30 IGEFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4C#N)CC3)c(F)c21 ZINC000066259068 563160437 /nfs/dbraw/zinc/16/04/37/563160437.db2.gz RGTBUDDKMXJWFJ-UHFFFAOYSA-N 0 2 438.434 3.196 1 30 IGEFLN Cc1n[nH]c(NN=C2C(=O)CCCC2=O)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000084742653 563179307 /nfs/dbraw/zinc/17/93/07/563179307.db2.gz LFSMEDRFIIVTQY-WCWDXBQESA-N 0 2 434.460 3.021 1 30 IGEFLN Cc1c(N2CCC3=C(C2)C(=O)[C@@H](C)CS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000049775777 563139470 /nfs/dbraw/zinc/13/94/70/563139470.db2.gz RGCGMRSWKLMCFU-NSHDSACASA-N 0 2 439.537 3.341 1 30 IGEFLN CC(=O)OCC(C)=C1C(=O)C2=C(C(=O)C1OC(C)=O)[C@@]1(C)CCCC(C)(C)C1C(=O)C2=O ZINC000044404397 291352538 /nfs/dbraw/zinc/35/25/38/291352538.db2.gz UUVKKHSAZOSIOH-YDGUKXNOSA-N 0 2 444.480 3.062 1 30 biogenic,in-vitro IGEFLN CC(=O)OCC(C)=C1C(=O)C2=C(C(O)=C1OC(C)=O)[C@@]1(C)CCCC(C)(C)C1C(=O)C2=O ZINC000044404397 291352541 /nfs/dbraw/zinc/35/25/41/291352541.db2.gz UUVKKHSAZOSIOH-YDGUKXNOSA-N 0 2 444.480 3.062 1 30 biogenic,in-vitro IGEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(N2CCNC2=O)cc1 ZINC000095583865 563188413 /nfs/dbraw/zinc/18/84/13/563188413.db2.gz SSQIKMPOULUHRN-UHFFFAOYSA-N 0 2 441.494 3.137 1 30 IGEFLN CSc1ccc(C#CC[C@]2(S(=O)(=O)c3ccc(F)cc3)SC(=O)NC2=O)cc1 ZINC000038991788 563098617 /nfs/dbraw/zinc/09/86/17/563098617.db2.gz ASSPJNMNZPTGSI-LJQANCHMSA-N 0 2 435.523 3.442 1 30 IGEFLN CCCCCCCCc1ccc(-c2c[nH]c([C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)n2)cc1 ZINC000038149364 563096526 /nfs/dbraw/zinc/09/65/26/563096526.db2.gz VGOZVXOZNXFWTL-HXUWFJFHSA-N 0 2 425.466 3.235 1 30 IGEFLN CCCCCCCCc1ccc(-c2c[nH]c([C@@]([NH3+])(CO)CO[P@](=O)([O-])O)n2)cc1 ZINC000038149364 563096528 /nfs/dbraw/zinc/09/65/28/563096528.db2.gz VGOZVXOZNXFWTL-HXUWFJFHSA-N 0 2 425.466 3.235 1 30 IGEFLN Cc1c(N2CCC3=C(C2)C(=O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000049777003 563139474 /nfs/dbraw/zinc/13/94/74/563139474.db2.gz FMWKYUYZYMHDGP-UHFFFAOYSA-N 0 2 425.510 3.095 1 30 IGEFLN CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 ZINC000029205584 563076428 /nfs/dbraw/zinc/07/64/28/563076428.db2.gz XVVMJLPANUUUSP-ROTLSHHCSA-N 0 2 431.370 3.319 1 30 IGEFLN CCCNC(O)=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1 ZINC000043018196 563117012 /nfs/dbraw/zinc/11/70/12/563117012.db2.gz FVDUTEQWHZKCNM-UHFFFAOYSA-N 0 2 446.916 3.155 1 30 IGEFLN Cc1c(N2CCC3=C(C2)/C(=N/O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000049775586 563139421 /nfs/dbraw/zinc/13/94/21/563139421.db2.gz DKYAXLCBIGJBIF-JJIBRWJFSA-N 0 2 440.525 3.357 1 30 IGEFLN C[C@H]1CSC2=C(CN(c3cc4c(cc3N)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O ZINC000049055195 563137173 /nfs/dbraw/zinc/13/71/73/563137173.db2.gz AGQQNOVBAXTRNP-NSHDSACASA-N 0 2 425.510 3.033 1 30 IGEFLN CCCCCCCCc1ccc(-c2c[nH]c([C@]([NH3+])(CO)CO[P@@](=O)([O-])O)n2)cc1 ZINC000038149365 563096518 /nfs/dbraw/zinc/09/65/18/563096518.db2.gz VGOZVXOZNXFWTL-FQEVSTJZSA-N 0 2 425.466 3.235 1 30 IGEFLN CCCCCCCCc1ccc(-c2c[nH]c([C@]([NH3+])(CO)CO[P@](=O)([O-])O)n2)cc1 ZINC000038149365 563096520 /nfs/dbraw/zinc/09/65/20/563096520.db2.gz VGOZVXOZNXFWTL-FQEVSTJZSA-N 0 2 425.466 3.235 1 30 IGEFLN CC1=NN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)C(=O)C1=NNc1ccc(C)cc1C ZINC000045261261 563127797 /nfs/dbraw/zinc/12/77/97/563127797.db2.gz UUAPMCXJUMDCQL-WNAAXNPUSA-N 0 2 446.463 3.310 1 30 IGEFLN C/C(=C\[C@H](O)C1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@H](O)[C@H]2[C@](C)(C=O)CCC[C@]12C ZINC000040974352 563115086 /nfs/dbraw/zinc/11/50/86/563115086.db2.gz HIPZGFJAFCRGLN-URISLNGFSA-N 0 2 434.573 3.089 1 30 IGEFLN C/C(=C\[C@H](O)[C@H]1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@H](O)[C@H]2[C@](C)(C=O)CCC[C@]12C ZINC000040974352 563115087 /nfs/dbraw/zinc/11/50/87/563115087.db2.gz HIPZGFJAFCRGLN-URISLNGFSA-N 0 2 434.573 3.089 1 30 IGEFLN