smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 ZINC000027986203 206024823 /nfs/dbraw/zinc/02/48/23/206024823.db2.gz KSDMZCFYSTUFTQ-UHFFFAOYSA-N 0 2 390.461 2.228 40 0 GEABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(N(C)C(C)=O)cc2)nc1C ZINC000223273978 570455285 /nfs/dbraw/zinc/45/52/85/570455285.db2.gz RJJOPGZDNJNVFN-UHFFFAOYSA-N 0 2 397.478 2.412 40 0 GEABLN COc1ccc(OC)c(CC(=O)N2CCC[C@H]2c2nc(C)c(F)c(=O)[nH]2)c1 ZINC000019579293 571012588 /nfs/dbraw/zinc/01/25/88/571012588.db2.gz KKFJTQGMJHDCGG-AWEZNQCLSA-N 0 2 375.400 2.141 40 0 GEABLN CC(C)Sc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1 ZINC000222605159 532485194 /nfs/dbraw/zinc/48/51/94/532485194.db2.gz XUROIOSCQCNBSQ-UHFFFAOYSA-N 0 2 393.537 2.243 40 0 GEABLN OC(c1cccs1)=C1[C@@H](c2ccncc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000004372006 204041982 /nfs/dbraw/zinc/04/19/82/204041982.db2.gz TYNKAWUIUZKLOP-JTNHKYCSSA-N 0 2 387.408 2.412 40 0 GEABLN Cc1nc2cc([C@H]3CCCN(C(=O)CCCN4CCCC4=O)C3)[nH]n2c(=O)c1C ZINC000012134329 204373803 /nfs/dbraw/zinc/37/38/03/204373803.db2.gz NPVLZUKAWDITCB-INIZCTEOSA-N 0 2 399.495 2.160 40 0 GEABLN O=C(Cc1ccccc1F)NCc1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100769349 570277283 /nfs/dbraw/zinc/27/72/83/570277283.db2.gz QFADROFKZGQEBW-UHFFFAOYSA-N 0 2 384.411 2.327 40 0 GEABLN CSc1nnc(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)s1 ZINC000224450810 570513442 /nfs/dbraw/zinc/51/34/42/570513442.db2.gz MOTDNUPBGHLTPR-UHFFFAOYSA-N 0 2 384.508 2.496 40 0 GEABLN Cc1nc2[nH]c(CC(=O)N(Cc3ccncc3)C3CCCCC3)nn2c(=O)c1C ZINC000019576957 571011546 /nfs/dbraw/zinc/01/15/46/571011546.db2.gz PTKBBUFHXSULKJ-UHFFFAOYSA-N 0 2 394.479 2.333 40 0 GEABLN CC(=O)N1N=C(c2ccc(N(C)C)cc2)C[C@@H]1[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005457679 204132825 /nfs/dbraw/zinc/13/28/25/204132825.db2.gz XDLXATZYPAESSE-LEWJYISDSA-N 0 2 394.475 2.321 40 0 GEABLN Cc1ccnn1CCC(=O)N1CCC[C@@H](c2cc3nc(C)c(C)c(=O)n3[nH]2)C1 ZINC000012134290 204374367 /nfs/dbraw/zinc/37/43/67/204374367.db2.gz WGCQAUKTYOZHFR-MRXNPFEDSA-N 0 2 382.468 2.353 40 0 GEABLN Cc1cc2nc(C[C@@H](NC(=O)c3ccn(C)n3)c3ccc(F)cc3)cc(=O)n2[nH]1 ZINC000019129880 204628190 /nfs/dbraw/zinc/62/81/90/204628190.db2.gz MSCFQIWFWXBJIL-QGZVFWFLSA-N 0 2 394.410 2.330 40 0 GEABLN Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccccc2c1=O ZINC000001481805 570292368 /nfs/dbraw/zinc/29/23/68/570292368.db2.gz IETKPTYAGKZLKY-INIZCTEOSA-N 0 2 395.440 2.407 40 0 in-man GEABLN O=C(NCc1ccco1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1 ZINC000005764245 570421793 /nfs/dbraw/zinc/42/17/93/570421793.db2.gz IJQIIPRLFSVJQO-UHFFFAOYSA-N 0 2 384.783 2.152 40 0 GEABLN O=C(NCc1ccco1)c1nc2c(nnn2Cc2cccc(Cl)c2)c(=O)[nH]1 ZINC000005059025 570658623 /nfs/dbraw/zinc/65/86/23/570658623.db2.gz RPSTZWISHZSYDI-UHFFFAOYSA-N 0 2 384.783 2.152 40 0 GEABLN OC(c1cccs1)=C1[C@H](c2ccncc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000011990816 570800844 /nfs/dbraw/zinc/80/08/44/570800844.db2.gz TYNKAWUIUZKLOP-SUNKGSAMSA-N 0 2 387.408 2.412 40 0 GEABLN COC(=O)c1ccc(COc2cc([C@@H]3[NH2+][C@H](C(=O)[O-])CS3)ccc2OC)o1 ZINC000004646629 204059046 /nfs/dbraw/zinc/05/90/46/204059046.db2.gz FIPADAZMPRRARW-BLLLJJGKSA-N 0 2 393.417 2.442 40 0 GEABLN COc1ccccc1C1(NC(=O)Cc2nn3c(nc(C)cc3=O)[nH]2)CCCC1 ZINC000012143063 204374956 /nfs/dbraw/zinc/37/49/56/204374956.db2.gz QCTRLMLELZRVKA-UHFFFAOYSA-N 0 2 381.436 2.275 40 0 GEABLN CC[C@@H](OC)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000255188869 206150218 /nfs/dbraw/zinc/15/02/18/206150218.db2.gz MCBFOMFYQXCOLV-QGZVFWFLSA-N 0 2 377.416 2.146 40 0 GEABLN COc1cccc(OC)c1OCC(=O)N[C@@H](C)c1cc(=O)n2[nH]c(C)cc2n1 ZINC000019129717 570958577 /nfs/dbraw/zinc/95/85/77/570958577.db2.gz BOTQZJLOOGNSLF-LBPRGKRZSA-N 0 2 386.408 2.017 40 0 GEABLN COc1cc(Nc2cc(-c3ccccc3)[nH+]c(NCC(=O)[O-])n2)cc(OC)c1 ZINC000328958898 571047222 /nfs/dbraw/zinc/04/72/22/571047222.db2.gz AQKSCJRLPMAKID-UHFFFAOYSA-N 0 2 380.404 2.245 40 0 GEABLN O=S(=O)(NC(=S)N1CCN(c2ccccc2F)CC1)c1ccccc1 ZINC000005375804 204129571 /nfs/dbraw/zinc/12/95/71/204129571.db2.gz PVOKXUAAIWLRQP-UHFFFAOYSA-N 0 2 379.482 2.211 40 0 GEABLN O=C([O-])CC1(CC(=O)N2C[C@@H](O)[C@@H](Cc3ccc4[nH+]ccn4c3)C2)CCCC1 ZINC000257224328 206163562 /nfs/dbraw/zinc/16/35/62/206163562.db2.gz FBIITTCJNOYZBO-DLBZAZTESA-N 0 2 385.464 2.121 40 0 GEABLN COCCN1CCC[C@@]2(C[N@H+](Cc3ccccc3C(=O)[O-])CC(F)(F)C2)C1=O ZINC000306142468 206206890 /nfs/dbraw/zinc/20/68/90/206206890.db2.gz WZWOMTVOYLVUOT-LJQANCHMSA-N 0 2 396.434 2.481 40 0 GEABLN COCCN1CCC[C@@]2(C[N@@H+](Cc3ccccc3C(=O)[O-])CC(F)(F)C2)C1=O ZINC000306142468 206206891 /nfs/dbraw/zinc/20/68/91/206206891.db2.gz WZWOMTVOYLVUOT-LJQANCHMSA-N 0 2 396.434 2.481 40 0 GEABLN COC(=O)CSc1nn2c(nc(C)c(Cc3cccc(Cl)c3)c2=O)[nH]1 ZINC000010338671 570788828 /nfs/dbraw/zinc/78/88/28/570788828.db2.gz GCTUXFQSCQOBSB-UHFFFAOYSA-N 0 2 378.841 2.235 40 0 GEABLN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccs1 ZINC000013948403 570807776 /nfs/dbraw/zinc/80/77/76/570807776.db2.gz YJDAMEZHJGXAQJ-UHFFFAOYSA-N 0 2 396.475 2.140 40 0 GEABLN CCOCCc1c(O)nc(SCC(=O)N[C@@H](C)c2ccccc2)[nH]c1=O ZINC000013454022 570847601 /nfs/dbraw/zinc/84/76/01/570847601.db2.gz YZXOAHMDSDJQPW-LBPRGKRZSA-N 0 2 377.466 2.024 40 0 GEABLN Cc1cc(C)n(NC(=O)c2noc3c2C[C@@H](C(C)(C)C)CC3)c(=O)c1C(N)=O ZINC000002803081 570950945 /nfs/dbraw/zinc/95/09/45/570950945.db2.gz KOXQXJPIRQDXOJ-LBPRGKRZSA-N 0 2 386.452 2.087 40 0 GEABLN Cc1ccc2c(n1)[nH]cc(C(=O)N(Cc1ccccn1)C[C@@H]1CCCO1)c2=O ZINC000019666359 571027952 /nfs/dbraw/zinc/02/79/52/571027952.db2.gz DFMVBFYRWQGNLX-INIZCTEOSA-N 0 2 378.432 2.448 40 0 GEABLN CC(=O)N1N=C(c2ccc(N(C)C)cc2)C[C@H]1[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005457546 204133847 /nfs/dbraw/zinc/13/38/47/204133847.db2.gz XDLXATZYPAESSE-SFTDATJTSA-N 0 2 394.475 2.321 40 0 GEABLN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(I)c1OC ZINC000408736942 533122744 /nfs/dbraw/zinc/12/27/44/533122744.db2.gz JXTOSDHZPDKEBK-LDYMZIIASA-N 0 2 395.218 2.097 40 0 GEABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000408556817 528473551 /nfs/dbraw/zinc/47/35/51/528473551.db2.gz KAAKZCTUXFDGNG-UHFFFAOYSA-N 0 2 390.870 2.187 40 0 GEABLN CC(C)(CC(=O)[O-])CC(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)NC1CCCCC1 ZINC000015676144 560095633 /nfs/dbraw/zinc/09/56/33/560095633.db2.gz FWUDXOXEMPSNNO-INIZCTEOSA-N 0 2 390.484 2.003 40 0 biogenic,in-vitro GEABLN CC(C)(CC(=O)[O-])CC(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)NC1CCCCC1 ZINC000015676144 560095635 /nfs/dbraw/zinc/09/56/35/560095635.db2.gz FWUDXOXEMPSNNO-INIZCTEOSA-N 0 2 390.484 2.003 40 0 biogenic,in-vitro GEABLN O=C(c1cnccn1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CCCC4)C1 ZINC000100138491 570267109 /nfs/dbraw/zinc/26/71/09/570267109.db2.gz JMLVPQKPGNGHMT-ZDUSSCGKSA-N 0 2 378.436 2.124 40 0 GEABLN Cc1nn2c(nc(C)c(CCC(=O)Nc3cc(C)cc4cccnc43)c2=O)[nH]1 ZINC000100784639 570277997 /nfs/dbraw/zinc/27/79/97/570277997.db2.gz HSAHVDOIJPPTTD-UHFFFAOYSA-N 0 2 376.420 2.462 40 0 GEABLN Cc1nc2[nH]c(CC(=O)N3CCc4c5ccccc5[nH]c4[C@H]3C)nn2c(=O)c1C ZINC000019576965 570927715 /nfs/dbraw/zinc/92/77/15/570927715.db2.gz QJUXEAFBDSGJKE-CYBMUJFWSA-N 0 2 390.447 2.204 40 0 GEABLN Cc1nn2c(nc(C)c(CCC(=O)NCC(C)(C)c3cccc(F)c3)c2=O)[nH]1 ZINC000019716652 570929706 /nfs/dbraw/zinc/92/97/06/570929706.db2.gz ULZKSUXTCCBQFO-UHFFFAOYSA-N 0 2 385.443 2.200 40 0 GEABLN Cn1ccc(C(=O)N2CC[C@@H](c3cc(=O)n4[nH]c(C(C)(C)C)cc4n3)C2)cc1=O ZINC000019084240 570956228 /nfs/dbraw/zinc/95/62/28/570956228.db2.gz DHVMPJAZPLSZGQ-CQSZACIVSA-N 0 2 395.463 2.061 40 0 GEABLN COc1ccc(OC)c(CC(=O)N2CCC[C@@H]2c2nc(C)c(F)c(=O)[nH]2)c1 ZINC000019579290 571012468 /nfs/dbraw/zinc/01/24/68/571012468.db2.gz KKFJTQGMJHDCGG-CQSZACIVSA-N 0 2 375.400 2.141 40 0 GEABLN CN1C(=O)N/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000008091529 531544660 /nfs/dbraw/zinc/54/46/60/531544660.db2.gz IYINTGNJQRFJLC-XBXARRHUSA-N 0 2 376.004 2.440 40 0 GEABLN COc1cc(CCC(=O)N2CCC[C@@H](c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)on1 ZINC000012134334 204373731 /nfs/dbraw/zinc/37/37/31/204373731.db2.gz MHRHCTIZKJYZIX-CQSZACIVSA-N 0 2 399.451 2.387 40 0 GEABLN CCC(=O)N1CCc2cc(S(=O)(=O)Nc3nnc(SC)s3)ccc21 ZINC000224163202 206014692 /nfs/dbraw/zinc/01/46/92/206014692.db2.gz RNPJQDFOVPVHAN-UHFFFAOYSA-N 0 2 384.508 2.360 40 0 GEABLN CCc1ccccc1NS(=O)(=O)c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C ZINC000021010213 570287457 /nfs/dbraw/zinc/28/74/57/570287457.db2.gz WPSCSBXYPOIAIX-HNNXBMFYSA-N 0 2 397.522 2.223 40 0 GEABLN CCOP(=O)(OCC)[C@@H](NS(=O)(=O)N(C)C)C(Cl)(Cl)Cl ZINC000003137495 570310024 /nfs/dbraw/zinc/31/00/24/570310024.db2.gz CQSWKYHEVRSLLH-SSDOTTSWSA-N 0 2 391.641 2.345 40 0 GEABLN CCOC(=O)c1sc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)nc1C ZINC000223322998 570458738 /nfs/dbraw/zinc/45/87/38/570458738.db2.gz RCDLGIWAEQKKOR-UHFFFAOYSA-N 0 2 397.434 2.172 40 0 GEABLN O=C([O-])CNc1nc(Nc2ccc(F)cc2Br)cc(C2CC2)[nH+]1 ZINC000329052489 532801879 /nfs/dbraw/zinc/80/18/79/532801879.db2.gz VBNAPBGELGHREH-UHFFFAOYSA-N 0 2 381.205 2.340 40 0 GEABLN CCOc1ccc(S(=O)(=O)Nc2nnc(SCC(=O)OC)s2)cc1 ZINC000225041324 206034405 /nfs/dbraw/zinc/03/44/05/206034405.db2.gz DZZAERPFQLSAOK-UHFFFAOYSA-N 0 2 389.480 2.003 40 0 GEABLN CCOC(=O)c1nn(-c2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1O ZINC000001098260 206210019 /nfs/dbraw/zinc/21/00/19/206210019.db2.gz MGJQYZRWKGXMNM-UHFFFAOYSA-N 0 2 396.421 2.478 40 0 GEABLN COc1cc(CCC(=O)N2CCC(c3cc4nc(C)cc(=O)n4[nH]3)CC2)on1 ZINC000100137485 570266968 /nfs/dbraw/zinc/26/69/68/570266968.db2.gz HJGZDMOBQWCTSM-UHFFFAOYSA-N 0 2 385.424 2.079 40 0 GEABLN COc1ccccc1CC(=O)NCc1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100769347 570277382 /nfs/dbraw/zinc/27/73/82/570277382.db2.gz IQLTWYJQFUABFX-UHFFFAOYSA-N 0 2 396.447 2.196 40 0 GEABLN COC(=O)[C@@H]1CC(=O)N(c2cc(Br)c(O)c(Br)c2)C1 ZINC000057327780 206279282 /nfs/dbraw/zinc/27/92/82/206279282.db2.gz WTDKDTQBCCYJEI-ZCFIWIBFSA-N 0 2 393.031 2.443 40 0 GEABLN O=C(Cc1ccc(F)cc1)NCc1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100769351 208381743 /nfs/dbraw/zinc/38/17/43/208381743.db2.gz TXMBCGIPVMJIQR-UHFFFAOYSA-N 0 2 384.411 2.327 40 0 GEABLN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(I)c1OC ZINC000408736933 533122537 /nfs/dbraw/zinc/12/25/37/533122537.db2.gz JXTOSDHZPDKEBK-GZMMTYOYSA-N 0 2 395.218 2.097 40 0 GEABLN COC(=O)c1ccccc1NS(=O)(=O)c1cc2oc(=O)n(C)c2cc1Cl ZINC000223347303 570460909 /nfs/dbraw/zinc/46/09/09/570460909.db2.gz ZKANFNJYMPHYLA-UHFFFAOYSA-N 0 2 396.808 2.372 40 0 GEABLN O=C([O-])CNc1nc(Nc2ccc(Br)c(F)c2)cc(C2CC2)[nH+]1 ZINC000328968053 532800996 /nfs/dbraw/zinc/80/09/96/532800996.db2.gz CXDRHSOTZLKNGZ-UHFFFAOYSA-N 0 2 381.205 2.340 40 0 GEABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000223191501 208894613 /nfs/dbraw/zinc/89/46/13/208894613.db2.gz AWYAQCFVDIVSRM-UHFFFAOYSA-N 0 2 379.872 2.257 40 0 GEABLN CC(=O)[C@@H](Sc1n[nH]c(-c2cccc(Br)c2)n1)C(=O)N(C)C ZINC000409024351 527130853 /nfs/dbraw/zinc/13/08/53/527130853.db2.gz RAOBCFCCLXBJKS-LLVKDONJSA-N 0 2 383.271 2.372 40 0 GEABLN CC(=O)[C@@H](Sc1nc(-c2cccc(Br)c2)n[nH]1)C(=O)N(C)C ZINC000409024351 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