smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1CN1CC[C@H](c3cc(=O)[n-]c(C)n3)C1)OCO2 ZINC000019285216 202002669 /nfs/dbraw/zinc/00/26/69/202002669.db2.gz DRZKTGXYNUYTAM-LBPRGKRZSA-N -1 3 343.383 1.805 40 0 EDABHM Cc1csc([N-]c2nccnc2[C@@H]2CCCN(CC(N)=O)C2)n1 ZINC000072367836 203207753 /nfs/dbraw/zinc/20/77/53/203207753.db2.gz QJNUKGYSOFVKEI-LLVKDONJSA-N -1 3 332.433 1.650 40 0 EDABHM CC[C@H](C(=O)N1[C@@H](C(=O)[O-])COC12CCN(C)CC2)c1ccccc1 ZINC000071980015 287485566 /nfs/dbraw/zinc/48/55/66/287485566.db2.gz ZTTQJFDDYPUIGD-JKSUJKDBSA-N -1 3 346.427 1.914 40 0 EDABHM CCCn1nnc(NC(=S)[N-]C(=O)COc2ccccc2C)n1 ZINC000000557464 440830647 /nfs/dbraw/zinc/83/06/47/440830647.db2.gz BYVNJFJFGOMBSE-UHFFFAOYSA-N -1 3 334.405 1.284 40 0 EDABHM O=S(=O)(C[C@H](O)C(Cl)(Cl)Cl)[N-]Nc1ccccc1 ZINC000001572001 440848541 /nfs/dbraw/zinc/84/85/41/440848541.db2.gz NIXZPNVWSRNHMX-QMMMGPOBSA-N -1 3 333.624 1.664 40 0 in-vitro EDABHM CN(Cc1cccnc1)[C@H]1CCN(C(=O)c2ccoc2)[C@H](C(=O)[O-])C1 ZINC000096069114 442017056 /nfs/dbraw/zinc/01/70/56/442017056.db2.gz VUHUCPWKFZWCSJ-HOTGVXAUSA-N -1 3 343.383 1.864 40 0 EDABHM Cc1cccc(-n2c(=O)[nH]c(C(=O)[O-])c(CN3CCCC3)c2=O)c1 ZINC000222658700 443080923 /nfs/dbraw/zinc/08/09/23/443080923.db2.gz UPEWNRCJXNYJAG-UHFFFAOYSA-N -1 3 329.356 1.128 40 0 EDABHM Cc1nc([C@H]2COCCN2Cc2ccc3c(c2)OCCO3)cc(=O)[n-]1 ZINC000257284937 443130554 /nfs/dbraw/zinc/13/05/54/443130554.db2.gz PEYHWKFXGONCQO-OAHLLOKOSA-N -1 3 343.383 1.835 40 0 EDABHM CS(=O)(=O)c1cn[n-]c1C[C@@H]1CCCN(Cc2cccnc2)C1 ZINC000257344649 443156810 /nfs/dbraw/zinc/15/68/10/443156810.db2.gz ZYDZMDABADZMER-ZDUSSCGKSA-N -1 3 334.445 1.663 40 0 EDABHM CS(=O)(=O)c1c[n-]nc1C[C@@H]1CCCN(Cc2cccnc2)C1 ZINC000257344649 443156812 /nfs/dbraw/zinc/15/68/12/443156812.db2.gz ZYDZMDABADZMER-ZDUSSCGKSA-N -1 3 334.445 1.663 40 0 EDABHM O=C(c1cccc([O-])c1)N1CC2(C1)C[C@@H](Oc1cnccn1)CCO2 ZINC000575404075 449091671 /nfs/dbraw/zinc/09/16/71/449091671.db2.gz MDAMCYOJWLUURE-HNNXBMFYSA-N -1 3 341.367 1.635 40 0 EDABHM COc1ncccc1C(=O)N1CCOC[C@H]1c1cc(=O)[n-]c(C)n1 ZINC000257251838 537152575 /nfs/dbraw/zinc/15/25/75/537152575.db2.gz JSLXLKIZIYZXKZ-ZDUSSCGKSA-N -1 3 330.344 1.108 40 0 EDABHM Cc1nc([C@H]2CN(C(=O)COc3ccccc3F)CCO2)cc(=O)[n-]1 ZINC000257233010 244220896 /nfs/dbraw/zinc/22/08/96/244220896.db2.gz GNIUTNUFNFFROH-OAHLLOKOSA-N -1 3 347.346 1.609 40 0 EDABHM CCNS(=O)(=O)c1cc(C(=O)[N-]c2cc(C)on2)sc1C ZINC000006680204 441006932 /nfs/dbraw/zinc/00/69/32/441006932.db2.gz LECKFRLKDIEAJC-UHFFFAOYSA-N -1 3 329.403 1.903 40 0 EDABHM COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)[N-]C2=NC(=C(C)C)NN21 ZINC000010152985 441111261 /nfs/dbraw/zinc/11/12/61/441111261.db2.gz YUDIQRKOTVMVAU-LBPRGKRZSA-N -1 3 343.387 1.258 40 0 EDABHM CN(C)c1ccc(C(=O)N2[C@@H](C(=O)[O-])COC23CCN(C)CC3)cc1 ZINC000071980094 441202295 /nfs/dbraw/zinc/20/22/95/441202295.db2.gz KRCPYCVXYCKBDE-OAHLLOKOSA-N -1 3 347.415 1.100 40 0 EDABHM O=C(c1ccc2n[n-]nc2c1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257314624 443143435 /nfs/dbraw/zinc/14/34/35/443143435.db2.gz UXSXBAFDXLFYCZ-CQSZACIVSA-N -1 3 338.371 1.222 40 0 EDABHM Cc1nc2c(c(=O)[n-]1)C[C@@H]1CC[C@H](C2)N1C(=O)c1ccccc1F ZINC000019286337 202002903 /nfs/dbraw/zinc/00/29/03/202002903.db2.gz KPUUHMAJNFXTNN-NWDGAFQWSA-N -1 3 327.359 1.989 40 0 EDABHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000028640585 441435042 /nfs/dbraw/zinc/43/50/42/441435042.db2.gz GDYOMGUUKHIYQD-UHFFFAOYSA-N -1 3 326.399 1.859 40 0 EDABHM CC(=O)N1[C@H]2CCN(Cc3cccc(C(=O)[O-])c3)C[C@@H]2C[C@]1(C)CO ZINC000257301519 443137975 /nfs/dbraw/zinc/13/79/75/443137975.db2.gz RYVLPOLECLWVSW-JENIJYKNSA-N -1 3 346.427 1.579 40 0 EDABHM Cc1ncc(C(=O)N2CCO[C@H](CCc3cc(=O)[n-]cn3)C2)c(C)n1 ZINC000257309892 443141490 /nfs/dbraw/zinc/14/14/90/443141490.db2.gz UCVJHHWGVYUKGL-CQSZACIVSA-N -1 3 343.387 1.063 40 0 EDABHM O=C(NC1CC1)[C@@H]1CN(C(=O)c2cccc([O-])c2)Cc2ccnn21 ZINC000575404948 449092498 /nfs/dbraw/zinc/09/24/98/449092498.db2.gz FWVTZEYKJRXREP-HNNXBMFYSA-N -1 3 326.356 1.064 40 0 EDABHM O=C(c1ccncc1)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[n-]2)C1 ZINC000019405566 202007738 /nfs/dbraw/zinc/00/77/38/202007738.db2.gz QNQAOHPEYQGWHW-HNNXBMFYSA-N -1 3 347.378 1.857 40 0 EDABHM COCc1cc(=O)[n-]c([C@H]2CCCN(C(=O)c3ccccn3)C2)n1 ZINC000019594298 202015181 /nfs/dbraw/zinc/01/51/81/202015181.db2.gz YVMUAMSREDQGGQ-LBPRGKRZSA-N -1 3 328.372 1.331 40 0 EDABHM CO[C@@H]1CCC[C@@H](C(=O)NCc2cc(=O)[n-]c(N3CCCC3)n2)C1 ZINC000019592671 202015346 /nfs/dbraw/zinc/01/53/46/202015346.db2.gz QKHWSAFYIKPOIE-TZMCWYRMSA-N -1 3 334.420 1.192 40 0 EDABHM Cc1nc([C@@H]2CN(C(=O)c3n[nH]c4ccccc43)CCO2)cc(=O)[n-]1 ZINC000257202624 244123425 /nfs/dbraw/zinc/12/34/25/244123425.db2.gz AMQRQEYCVPVYEJ-AWEZNQCLSA-N -1 3 339.355 1.581 40 0 EDABHM CC[C@H](C(=O)N1[C@H](C(=O)[O-])COC12CCN(C)CC2)c1ccccc1 ZINC000071980013 203156563 /nfs/dbraw/zinc/15/65/63/203156563.db2.gz ZTTQJFDDYPUIGD-HOTGVXAUSA-N -1 3 346.427 1.914 40 0 EDABHM Cc1nc(C)c(C(=O)N2CCO[C@H](CCc3cc(=O)[n-]cn3)C2)s1 ZINC000257214420 244162169 /nfs/dbraw/zinc/16/21/69/244162169.db2.gz CLXRCKYETNDPKY-CYBMUJFWSA-N -1 3 348.428 1.729 40 0 EDABHM Cc1ncsc1C(=O)N1CCO[C@@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257257055 244284191 /nfs/dbraw/zinc/28/41/91/244284191.db2.gz KNXHFDXRPGLHPP-LBPRGKRZSA-N -1 3 334.401 1.421 40 0 EDABHM Cc1noc([C@@H]2C[C@H]([N-]S(=O)(=O)c3cccs3)CN2C)n1 ZINC000012530050 207166220 /nfs/dbraw/zinc/16/62/20/207166220.db2.gz BBGRKPZXNMHVFX-UWVGGRQHSA-N -1 3 328.419 1.163 40 0 biogenic,in-vitro EDABHM O=c1[n-]c(-c2cnccn2)nc2c1CN(Cc1ccc(F)cc1)CC2 ZINC000019334404 285194575 /nfs/dbraw/zinc/19/45/75/285194575.db2.gz BFEHEUQNDKPFHM-UHFFFAOYSA-N -1 3 337.358 1.924 40 0 EDABHM CCCCN(CC)C(=O)C(=O)C1=S([O-])c2ccccc2NC1=O ZINC000005783485 440968513 /nfs/dbraw/zinc/96/85/13/440968513.db2.gz KEQJNJMTNXUPGE-FATZIPQQSA-N -1 3 336.413 1.333 40 0 EDABHM CCCCN(CC)C(=O)C([O-])=C1C(=O)Nc2ccccc2[S@]1=O ZINC000005783485 440968516 /nfs/dbraw/zinc/96/85/16/440968516.db2.gz KEQJNJMTNXUPGE-FATZIPQQSA-N -1 3 336.413 1.333 40 0 EDABHM CCn1cc(C(=O)N2C[C@@H]3c4nc(C)[n-]c(=O)c4CC[C@@H]3C2)c(C)n1 ZINC000012120078 441127521 /nfs/dbraw/zinc/12/75/21/441127521.db2.gz MYNAEOBVWNWPHB-DOMZBBRYSA-N -1 3 341.415 1.405 40 0 EDABHM Cn1c(=O)oc2cc(S(=O)(=O)[N-]Cc3ccco3)c(Cl)cc21 ZINC000223341864 443089350 /nfs/dbraw/zinc/08/93/50/443089350.db2.gz FXZIUKLEPSRXEI-UHFFFAOYSA-N -1 3 342.760 1.856 40 0 EDABHM C[C@H](c1cc(=O)[n-]c(N(C)CCN(C)C)n1)n1cnc2ccccc21 ZINC000019458300 202008767 /nfs/dbraw/zinc/00/87/67/202008767.db2.gz TZFFEMQMVYNUAM-CYBMUJFWSA-N -1 3 340.431 1.727 40 0 EDABHM CCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)/C=C\c1ccccc1 ZINC000071980201 203157477 /nfs/dbraw/zinc/15/74/77/203157477.db2.gz QKTSLJLIJZDHHK-HLRDLLSLSA-N -1 3 344.411 1.824 40 0 EDABHM Cc1nccc(CN2CCC[C@H](Cc3[n-]ncc3S(C)(=O)=O)C2)n1 ZINC000257227625 244204703 /nfs/dbraw/zinc/20/47/03/244204703.db2.gz FQEPTFASRCMINX-CYBMUJFWSA-N -1 3 349.460 1.366 40 0 EDABHM Cc1nccc(CN2CCC[C@H](Cc3n[n-]cc3S(C)(=O)=O)C2)n1 ZINC000257227625 244204707 /nfs/dbraw/zinc/20/47/07/244204707.db2.gz FQEPTFASRCMINX-CYBMUJFWSA-N -1 3 349.460 1.366 40 0 EDABHM CS(=O)(=O)N1CCC[C@@H](c2cnc([N-]c3nccs3)cn2)C1 ZINC000072361981 203206682 /nfs/dbraw/zinc/20/66/82/203206682.db2.gz HGNSJMITUZTJPA-SNVBAGLBSA-N -1 3 339.446 1.816 40 0 EDABHM Cc1ccc(C(=O)N2CCOC[C@@H](Cc3cc(=O)[n-]cn3)C2)cn1 ZINC000257275860 244391695 /nfs/dbraw/zinc/39/16/95/244391695.db2.gz NRGNWTQQLBXCSB-ZDUSSCGKSA-N -1 3 328.372 1.217 40 0 EDABHM CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc(F)cc1F ZINC000071980077 289899039 /nfs/dbraw/zinc/89/90/39/289899039.db2.gz RIONVUFVHIBBHH-ZDUSSCGKSA-N -1 3 340.326 1.312 40 0 EDABHM CC(C)Cn1nnc(NC(=S)[N-]C(=O)COc2ccccc2)n1 ZINC000009140170 441103411 /nfs/dbraw/zinc/10/34/11/441103411.db2.gz SMTLJBBQXUXXOD-UHFFFAOYSA-N -1 3 334.405 1.221 40 0 EDABHM Cc1nc(C)c(C(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)o1 ZINC000012367416 441132694 /nfs/dbraw/zinc/13/26/94/441132694.db2.gz ZRXXPEWMNBTHRS-LLVKDONJSA-N -1 3 331.376 1.483 40 0 EDABHM CCc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(CN3CCCC3)c2=O)cc1 ZINC000222662254 443080599 /nfs/dbraw/zinc/08/05/99/443080599.db2.gz MRJLLEGZZVXZDL-UHFFFAOYSA-N -1 3 343.383 1.382 40 0 EDABHM COCc1cc(=O)[n-]c([C@@H]2CCCN(C(=O)c3ccccn3)C2)n1 ZINC000019594296 202015805 /nfs/dbraw/zinc/01/58/05/202015805.db2.gz YVMUAMSREDQGGQ-GFCCVEGCSA-N -1 3 328.372 1.331 40 0 EDABHM Cc1nc([C@@H]2CN(C(=O)Cc3ccc(F)c(F)c3)CCO2)cc(=O)[n-]1 ZINC000257199972 244114987 /nfs/dbraw/zinc/11/49/87/244114987.db2.gz ABMMQVGYTGTZOS-HNNXBMFYSA-N -1 3 349.337 1.911 40 0 EDABHM Cc1nc([C@H]2CN(S(=O)(=O)c3cccs3)CCO2)cc(=O)[n-]1 ZINC000257219331 244176905 /nfs/dbraw/zinc/17/69/05/244176905.db2.gz DGKROPXYGINIFK-LLVKDONJSA-N -1 3 341.414 1.314 40 0 EDABHM Cc1cnc([N-]c2nccnc2[C@H]2CCCN(CC(N)=O)C2)s1 ZINC000072367858 203207510 /nfs/dbraw/zinc/20/75/10/203207510.db2.gz KYDDLDDLDZTNNI-NSHDSACASA-N -1 3 332.433 1.650 40 0 EDABHM Cn1ccnc1CN1CCC(C)(c2[n-]ncc2S(C)(=O)=O)CC1 ZINC000072388882 203213009 /nfs/dbraw/zinc/21/30/09/203213009.db2.gz FGVZQYYCHSQJPZ-UHFFFAOYSA-N -1 3 337.449 1.100 40 0 EDABHM Cn1ccnc1CN1CCC(C)(c2n[n-]cc2S(C)(=O)=O)CC1 ZINC000072388882 203213013 /nfs/dbraw/zinc/21/30/13/203213013.db2.gz FGVZQYYCHSQJPZ-UHFFFAOYSA-N -1 3 337.449 1.100 40 0 EDABHM Cc1cc(C(=O)N(C)[C@H]2CCCN(c3ccccn3)C2)[n-]c(=O)n1 ZINC000257257518 244286658 /nfs/dbraw/zinc/28/66/58/244286658.db2.gz KPZIJWZVBHBXLE-ZDUSSCGKSA-N -1 3 327.388 1.627 40 0 EDABHM Cc1nc(C)c(CC(=O)N2CCO[C@@H](c3cc(=O)[n-]c(C)n3)C2)s1 ZINC000257267971 244366762 /nfs/dbraw/zinc/36/67/62/244366762.db2.gz MJSYQHQXJQLNEN-CYBMUJFWSA-N -1 3 348.428 1.707 40 0 EDABHM CC[C@@H](C)NC(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000408601861 250306330 /nfs/dbraw/zinc/30/63/30/250306330.db2.gz CACAMVSFVIEGBX-NXEZZACHSA-N -1 3 348.852 1.930 40 0 EDABHM CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(c2cccc(OC(C)=O)c2)S1 ZINC000000367829 440816235 /nfs/dbraw/zinc/81/62/35/440816235.db2.gz NYYABTMMGIKPEU-HNNXBMFYSA-N -1 3 335.385 1.787 40 0 EDABHM COC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2cccc(Cl)c2C)n1 ZINC000009938574 441108374 /nfs/dbraw/zinc/10/83/74/441108374.db2.gz CQGJUQHSISTJGN-UHFFFAOYSA-N -1 3 349.778 1.906 40 0 EDABHM CN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc(F)ccc1F ZINC000071980086 441202440 /nfs/dbraw/zinc/20/24/40/441202440.db2.gz QQWCTFUNFQREBU-CYBMUJFWSA-N -1 3 340.326 1.312 40 0 EDABHM COCCN1CCN(c2nc(Cc3ccccc3F)cc(=O)[n-]2)CC1 ZINC000019593436 441258444 /nfs/dbraw/zinc/25/84/44/441258444.db2.gz CZVZMIWIIPHPLY-UHFFFAOYSA-N -1 3 346.406 1.681 40 0 EDABHM CS(=O)(=O)c1cn[n-]c1C[C@H]1CCCN(Cc2cncs2)C1 ZINC000257304541 443139664 /nfs/dbraw/zinc/13/96/64/443139664.db2.gz SMCVCLRGENACQV-LLVKDONJSA-N -1 3 340.474 1.724 40 0 EDABHM CS(=O)(=O)c1c[n-]nc1C[C@H]1CCCN(Cc2cncs2)C1 ZINC000257304541 443139668 /nfs/dbraw/zinc/13/96/68/443139668.db2.gz SMCVCLRGENACQV-LLVKDONJSA-N -1 3 340.474 1.724 40 0 EDABHM CNC(=O)[C@H]1CCN(Cc2cnn(-c3ccccc3C(=O)[O-])c2)C1 ZINC000257217100 443124264 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CKFQPXHAVYEVJF-UHFFFAOYSA-N -1 3 326.400 1.165 40 0 EDABHM N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000009212668 211053459 /nfs/dbraw/zinc/05/34/59/211053459.db2.gz FSXRLASFHBWESK-CVEARBPZSA-N -1 3 328.368 1.074 40 0 endogenous,in-man EDABHM CCN(C)S(=O)(=O)c1csc(C(=O)[N-]c2cc(C)on2)c1 ZINC000006680339 441007013 /nfs/dbraw/zinc/00/70/13/441007013.db2.gz FTPKHSIZLSMJKN-UHFFFAOYSA-N -1 3 329.403 1.937 40 0 EDABHM CC(C)=C1N=C2[N-]C(=O)C[C@@H](C(=O)Nc3cc(C)cc(C)c3)N2N1 ZINC000014607190 441186623 /nfs/dbraw/zinc/18/66/23/441186623.db2.gz NPVYZZRMMSLXKA-ZDUSSCGKSA-N -1 3 327.388 1.558 40 0 EDABHM CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cccc(Cl)c1 ZINC000071980057 441201958 /nfs/dbraw/zinc/20/19/58/441201958.db2.gz QCGCOZQDSJUMLK-ZDUSSCGKSA-N -1 3 338.791 1.688 40 0 EDABHM CCN(CC)c1ccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)c([O-])c1 ZINC000257319560 443144932 /nfs/dbraw/zinc/14/49/32/443144932.db2.gz VTBAYIQPMRTIEX-BFYDXBDKSA-N -1 3 336.432 1.633 40 0 EDABHM 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