smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)/C(=C/c2c(C)n(C)n(-c3ccccc3)c2=O)SC1=S ZINC000001601314 204013248 /nfs/dbraw/zinc/01/32/48/204013248.db2.gz BOAVYQUNZUEVAH-UVTDQMKNSA-N 0 0 359.476 2.706 40 10 FFCBRN COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OC(C)=O ZINC000058865790 263415914 /nfs/dbraw/zinc/41/59/14/263415914.db2.gz BGYRSUBQSLUKPK-UHFFFAOYSA-N 0 0 360.362 2.764 40 10 FFCBRN CCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@H]1c1ccc(N(C)C)cc1 ZINC000006026521 506464663 /nfs/dbraw/zinc/46/46/63/506464663.db2.gz USNZUCQHDISSIQ-INIZCTEOSA-N 0 0 359.451 2.576 40 10 FFCBRN COc1ccc(N2CCN(C(=O)c3ccccc3OC)CC2)c([N+](=O)[O-])c1 ZINC000006544971 506487604 /nfs/dbraw/zinc/48/76/04/506487604.db2.gz VUTKDHHIKDAVGV-UHFFFAOYSA-N 0 0 371.393 2.574 40 10 FFCBRN CCOC(=O)c1c(N)oc2c1c(CN1CCOCC1)c(O)c1ccccc21 ZINC000016739844 507105986 /nfs/dbraw/zinc/10/59/86/507105986.db2.gz NSTIXZMOUNTILY-UHFFFAOYSA-N 0 0 370.405 2.883 40 10 FFCBRN C[C@H](NS(=O)(=O)c1cnn(C)c1)c1ccc(N2CCC(C)CC2)cc1 ZINC000019716041 507194196 /nfs/dbraw/zinc/19/41/96/507194196.db2.gz NEJKRLNUWCNBBP-HNNXBMFYSA-N 0 0 362.499 2.696 40 10 FFCBRN CCOc1ccccc1/C=C1\SC(=S)N([C@@H](C)C(=O)OC)C1=O ZINC000027563108 507664416 /nfs/dbraw/zinc/66/44/16/507664416.db2.gz KVWLXPXXFNHVAK-AVMBBCFPSA-N 0 0 351.449 2.848 40 10 FFCBRN NC(=O)COc1cccc(C=C2SC(Nc3ccccc3)=NC2=O)c1 ZINC000107674493 507862556 /nfs/dbraw/zinc/86/25/56/507862556.db2.gz GFSCCQTZFTUNQZ-GDNBJRDFSA-N 0 0 353.403 2.633 40 10 FFCBRN CC(=O)Nc1ccc(C(=O)N2N=C(C)/C(=C\c3ccccc3O)C2=O)cc1 ZINC000104299105 508331668 /nfs/dbraw/zinc/33/16/68/508331668.db2.gz BIEDPDBRUDYKKE-GZTJUZNOSA-N 0 0 363.373 2.793 40 10 FFCBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(Cc2ccccc2F)c(Cl)c1 ZINC000408878155 513094264 /nfs/dbraw/zinc/09/42/64/513094264.db2.gz XEMOQVWSRGAXAZ-UHFFFAOYSA-N 0 0 374.824 2.984 40 10 FFCBRN Cc1ccc(-n2cccc2C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)c1 ZINC000408963270 513095931 /nfs/dbraw/zinc/09/59/31/513095931.db2.gz BFAKZRBEPFFLDI-UHFFFAOYSA-N 0 0 353.447 2.693 40 10 FFCBRN CC(C)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000409046259 513097405 /nfs/dbraw/zinc/09/74/05/513097405.db2.gz JPWGYBIIMLHXNG-UHFFFAOYSA-N 0 0 373.261 2.943 40 10 FFCBRN Cc1ccc(OCC(=O)NCc2ccc(N3CCOCC3)cc2)c(C)c1 ZINC000054285243 205198896 /nfs/dbraw/zinc/19/88/96/205198896.db2.gz WTCITWWGHMNCDT-UHFFFAOYSA-N 0 0 354.450 2.835 40 10 FFCBRN Cc1cccc(C(=O)NC2(N3CCCCC3)C(=O)c3ccccc3C2=O)c1 ZINC000226297566 206119567 /nfs/dbraw/zinc/11/95/67/206119567.db2.gz DCDIMVACKJMEFN-UHFFFAOYSA-N 0 0 362.429 2.986 40 10 FFCBRN COC(=O)c1ccc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc1 ZINC000000820699 206134029 /nfs/dbraw/zinc/13/40/29/206134029.db2.gz KZHHGEABXSDBSC-OQLLNIDSSA-N 0 0 356.765 2.588 40 10 FFCBRN CC[C@H](Oc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000113969676 132247090 /nfs/dbraw/zinc/24/70/90/132247090.db2.gz BQAAHWVEILZROV-FQEVSTJZSA-N 0 0 354.450 2.997 40 10 FFCBRN O=[N+]([O-])c1ccc2[nH]c(=NNS(=O)(=O)c3ccccc3)sc2c1 ZINC000059417532 263419948 /nfs/dbraw/zinc/41/99/48/263419948.db2.gz CPRARMIXBYDMCW-UHFFFAOYSA-N 0 0 350.381 2.510 40 10 FFCBRN Cc1cc(C)c2[nH]c(=O)c(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2c1 ZINC000041074165 506490721 /nfs/dbraw/zinc/49/07/21/506490721.db2.gz CIPSUOBKYJTUAJ-GZTJUZNOSA-N 0 0 359.385 2.606 40 10 FFCBRN COc1ccccc1N=N[C@H](C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000100051626 508238073 /nfs/dbraw/zinc/23/80/73/508238073.db2.gz BWCSCOGVOJAQRL-PXFSWQRTSA-N 0 0 367.365 2.545 40 10 FFCBRN Cc1ccc(/N=N\c2cc(C)ccc2N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000245232580 525973005 /nfs/dbraw/zinc/97/30/05/525973005.db2.gz YFPIVGOSXSIEFG-CVVUAEFPSA-N 0 0 371.437 2.958 40 10 FFCBRN CCn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2c2cc(C)nn2C)cn1 ZINC000035678516 203875603 /nfs/dbraw/zinc/87/56/03/203875603.db2.gz BVHMFUHHRUABHF-GZTJUZNOSA-N 0 0 360.421 2.779 40 10 FFCBRN CC(=O)N1c2ccccc2/C(=C2/SC(=S)N(C(C)(C)C)C2=O)C1=O ZINC000005552076 204215061 /nfs/dbraw/zinc/21/50/61/204215061.db2.gz WIUCSCNQPRAKBM-SEYXRHQNSA-N 0 0 360.460 2.950 40 10 FFCBRN COc1ccc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000000820707 206134848 /nfs/dbraw/zinc/13/48/48/206134848.db2.gz WPVUPOQCFQGYOA-RIYZIHGNSA-N 0 0 358.781 2.819 40 10 FFCBRN COc1ccc(N2CCN([C@H](c3nnnn3C(C)(C)C)C(C)C)CC2)cc1 ZINC000057669728 136129937 /nfs/dbraw/zinc/12/99/37/136129937.db2.gz RVWSTYPVFYIIDI-SFHVURJKSA-N 0 0 372.517 2.956 40 10 FFCBRN CCCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000409040281 263518803 /nfs/dbraw/zinc/51/88/03/263518803.db2.gz GEWACLZWASKQJE-UHFFFAOYSA-N 0 0 359.234 2.697 40 10 FFCBRN CCCOC(=O)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001809305 506268958 /nfs/dbraw/zinc/26/89/58/506268958.db2.gz VWAMGURRABTYTD-WQLSENKSSA-N 0 0 366.420 2.749 40 10 FFCBRN Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1cccnc1 ZINC000033732426 506361235 /nfs/dbraw/zinc/36/12/35/506361235.db2.gz GSVMWQPFVFLAAG-UNOMPAQXSA-N 0 0 358.401 2.951 40 10 FFCBRN COc1ccc(N2CCN(C(=S)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000013546997 506943772 /nfs/dbraw/zinc/94/37/72/506943772.db2.gz WSAVLJSWGCHUKD-UHFFFAOYSA-N 0 0 356.447 2.922 40 10 FFCBRN CCn1cccc1/C=C1/C(=O)N(CCOC)C(=O)N(c2ccccc2)C1=O ZINC000409020250 513097796 /nfs/dbraw/zinc/09/77/96/513097796.db2.gz NCYHFOWOKLLJEA-VKAVYKQESA-N 0 0 367.405 2.533 40 10 FFCBRN COCCn1c(C)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c1C ZINC000409252129 513101255 /nfs/dbraw/zinc/10/12/55/513101255.db2.gz QRDZBDMVEGVVTC-LDADJPATSA-N 0 0 353.422 2.844 40 10 FFCBRN COC(=O)[C@@H](Sc1ccc(Cl)cc1)[C@H]1SC(=S)N(C)C1=O ZINC000001567373 204012436 /nfs/dbraw/zinc/01/24/36/204012436.db2.gz BCVTVHRACQUNHO-ZJUUUORDSA-N 0 0 361.897 2.832 40 10 FFCBRN O=C(CSc1nc2ccccc2o1)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000059411154 205281695 /nfs/dbraw/zinc/28/16/95/205281695.db2.gz KLMVVZULDUCFPU-UHFFFAOYSA-N 0 0 366.402 2.787 40 10 FFCBRN C[n+]1ccc(C=C2Sc3ccccc3N2CCCS(=O)(=O)[O-])cc1 ZINC000019913281 206328900 /nfs/dbraw/zinc/32/89/00/206328900.db2.gz NUXIHKSLFOTTPZ-UHFFFAOYSA-O 0 0 363.484 2.823 40 10 FFCBRN CCN1c2ccc(C=C3C(=O)NC(=S)N(C)C3=O)cc2C(C)=CC1(C)C ZINC000208507787 132268983 /nfs/dbraw/zinc/26/89/83/132268983.db2.gz FEODWMMEUKQDEC-XNTDXEJSSA-N 0 0 369.490 2.965 40 10 FFCBRN CN1C(=O)C(=Cc2ccc(-c3ccc(F)cc3F)o2)C(=O)N(C)C1=S ZINC000005719691 263343293 /nfs/dbraw/zinc/34/32/93/263343293.db2.gz ARKYMADJZRTRCU-UHFFFAOYSA-N 0 0 362.357 2.824 40 10 FFCBRN Cn1cccc1/C=C1/SC(N2CCN(c3ccccc3F)CC2)=NC1=O ZINC000005372887 506439856 /nfs/dbraw/zinc/43/98/56/506439856.db2.gz RLOAGHNJONNKHP-GHRIWEEISA-N 0 0 370.453 2.957 40 10 FFCBRN COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCCO)C2=O)cc1 ZINC000101834204 508258503 /nfs/dbraw/zinc/25/85/03/508258503.db2.gz CUYRSYHZDSVQPI-XDJHFCHBSA-N 0 0 365.433 2.692 40 10 FFCBRN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1cccc(C)c1 ZINC000408913011 513095943 /nfs/dbraw/zinc/09/59/43/513095943.db2.gz JODPJTLLAPBOSZ-MHWRWJLKSA-N 0 0 353.447 2.659 40 10 FFCBRN COc1ccc(OC)c(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)c1 ZINC000022278471 220381664 /nfs/dbraw/zinc/38/16/64/220381664.db2.gz YJLHRGDTGVYEGX-UHFFFAOYSA-N 0 0 364.467 2.591 40 10 FFCBRN COc1cccnc1NC(=S)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000225839972 132286826 /nfs/dbraw/zinc/28/68/26/132286826.db2.gz YRMZEAHPXLHWJL-AWEZNQCLSA-N 0 0 372.494 2.974 40 10 FFCBRN CCN1C(=O)/C(=C\c2cc(Br)ccc2O)C(C(=O)OC)=C1C ZINC000006950728 506521248 /nfs/dbraw/zinc/52/12/48/506521248.db2.gz WTEYHHFGDQCSIA-WQLSENKSSA-N 0 0 366.211 2.847 40 10 FFCBRN C[C@@H](NC(=O)c1cccn2nnnc12)c1ccc(N2CCCCC2)cc1 ZINC000019661957 507187276 /nfs/dbraw/zinc/18/72/76/507187276.db2.gz RXJAWJMGYSGOIZ-CQSZACIVSA-N 0 0 350.426 2.606 40 10 FFCBRN C[C@H](NC(=O)c1ccc2c(c1)ncn2C)c1ccc(N2CCOCC2)cc1 ZINC000019718645 507196349 /nfs/dbraw/zinc/19/63/49/507196349.db2.gz SLFWMVLFFAMYAB-HNNXBMFYSA-N 0 0 364.449 2.901 40 10 FFCBRN COc1ccc(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)c(OC)c1 ZINC000059475169 507500584 /nfs/dbraw/zinc/50/05/84/507500584.db2.gz HVNOOTOPZWVVRT-LICLKQGHSA-N 0 0 352.390 2.782 40 10 FFCBRN COc1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCOCC2)c(OC)c1 ZINC000028617177 507731122 /nfs/dbraw/zinc/73/11/22/507731122.db2.gz NCPFBIXFCFNTIV-HXUWFJFHSA-N 0 0 373.405 2.560 40 10 FFCBRN CN1CCN(C2=NC(=O)/C(=C\c3cccc(Br)c3)S2)CC1 ZINC000059488412 221126806 /nfs/dbraw/zinc/12/68/06/221126806.db2.gz HAPVMHWCLCNIDE-JLHYYAGUSA-N 0 0 366.284 2.667 40 10 FFCBRN COc1ccc(N2CCN(c3ccc(N)cc3C(=O)NC(C)C)CC2)cc1 ZINC000225490016 132285002 /nfs/dbraw/zinc/28/50/02/132285002.db2.gz CEQSZQPSANASEU-UHFFFAOYSA-N 0 0 368.481 2.742 40 10 FFCBRN CC(C)OC(=O)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001276533 506257015 /nfs/dbraw/zinc/25/70/15/506257015.db2.gz ZIKQBEGKDVIRTK-GHXNOFRVSA-N 0 0 366.420 2.748 40 10 FFCBRN O=C(NC[C@@H](O)c1ccccc1)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000004708308 506390489 /nfs/dbraw/zinc/39/04/89/506390489.db2.gz ROUDOSRXAHVODB-GOSISDBHSA-N 0 0 374.400 2.991 40 10 FFCBRN C[C@H](NC(=O)C(C)(C)n1cnnn1)c1ccc(N2CCC(C)CC2)cc1 ZINC000019714381 507194685 /nfs/dbraw/zinc/19/46/85/507194685.db2.gz PAFGEAYNTZXVDE-HNNXBMFYSA-N 0 0 356.474 2.522 40 10 FFCBRN Cc1cn(Cc2ccc(N(C)C)cc2)nc1Oc1cc(C)nc2ncnn21 ZINC001534067606 1063489566 /nfs/dbraw/zinc/48/95/66/1063489566.db2.gz PXCBMJQGBOZZOR-UHFFFAOYSA-N 0 0 363.425 2.844 40 10 FFCBRN COC(=O)c1ccccc1NN=Nc1ccccc1-c1nc(N)nc(N)n1 ZINC000016954076 204645385 /nfs/dbraw/zinc/64/53/85/204645385.db2.gz MUAIGHZEHSIEBO-UHFFFAOYSA-N 0 0 364.369 2.600 40 10 FFCBRN COc1cc(-c2n[nH]c(COc3ccc(N)cc3)n2)cc(OC)c1OC ZINC000064873714 205309042 /nfs/dbraw/zinc/30/90/42/205309042.db2.gz RNFDSAHWOYOVGX-UHFFFAOYSA-N 0 0 356.382 2.659 40 10 FFCBRN COC(=O)C=C1NN(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]C1CCCC1 ZINC000004999638 206187107 /nfs/dbraw/zinc/18/71/07/206187107.db2.gz QWAAITZUFGTBSM-UYRXBGFRSA-N 0 0 371.437 2.767 40 10 FFCBRN Cc1ccc(/N=N\c2cc(C)ccc2N[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000004959822 206187533 /nfs/dbraw/zinc/18/75/33/206187533.db2.gz YFPIVGOSXSIEFG-MTEDRESSSA-N 0 0 371.437 2.958 40 10 FFCBRN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccnc1 ZINC000008643030 206216406 /nfs/dbraw/zinc/21/64/06/206216406.db2.gz NWSQILQPTPQSFA-GHXNOFRVSA-N 0 0 361.473 2.983 40 10 FFCBRN C[C@@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@]21C ZINC000003847020 506349882 /nfs/dbraw/zinc/34/98/82/506349882.db2.gz QCXLEHMVJULREB-VTXLXBFVSA-N 0 0 362.422 2.749 40 10 FFCBRN COc1ccc(/C=C/C(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000010113283 506728708 /nfs/dbraw/zinc/72/87/08/506728708.db2.gz LYCVIJCVRGLQGM-IZZDOVSWSA-N 0 0 352.434 2.861 40 10 FFCBRN CC(=O)Nc1ccc(C(=O)N2N=C(C)/C(=C/c3ccc(O)cc3)C2=O)cc1 ZINC000017218499 507118713 /nfs/dbraw/zinc/11/87/13/507118713.db2.gz WKWZFIXERCCQLF-WQRHYEAKSA-N 0 0 363.373 2.793 40 10 FFCBRN Cc1cccc(-c2nnc3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)c1 ZINC000017198134 507119055 /nfs/dbraw/zinc/11/90/55/507119055.db2.gz SAYBWVRSIYUUSO-SFQUDFHCSA-N 0 0 362.458 2.740 40 10 FFCBRN CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000100807865 508240435 /nfs/dbraw/zinc/24/04/35/508240435.db2.gz IETVLFYBRBRYJY-XNTDXEJSSA-N 0 0 351.318 2.742 40 10 FFCBRN O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)ccc1Cc1cccc(F)c1 ZINC000408877826 513094886 /nfs/dbraw/zinc/09/48/86/513094886.db2.gz UTUMVKRLVWJFJV-UHFFFAOYSA-N 0 0 374.824 2.984 40 10 FFCBRN Cc1ccc(C)n1N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000409197985 513099926 /nfs/dbraw/zinc/09/99/26/513099926.db2.gz TWHBEYCWINWWIF-YPKPFQOOSA-N 0 0 355.444 2.965 40 10 FFCBRN O=C(C[C@H]1SC(=S)N(Cc2ccco2)C1=O)NCCc1ccccc1 ZINC000009189412 204356327 /nfs/dbraw/zinc/35/63/27/204356327.db2.gz KNSNZQZOYMZBFZ-OAHLLOKOSA-N 0 0 374.487 2.758 40 10 FFCBRN CN(C)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccncc3)no2)cc1 ZINC000015674436 206316543 /nfs/dbraw/zinc/31/65/43/206316543.db2.gz BMKOXQIJWMJGOP-MSOLQXFVSA-N 0 0 365.437 2.506 40 10 biogenic,in-vitro FFCBRN COc1ccc(N2CCN(c3nc(C)c(CC(C)C)c(=O)[nH]3)CC2)cc1 ZINC000007499206 263351033 /nfs/dbraw/zinc/35/10/33/263351033.db2.gz RAXXWTFMDGZNDN-UHFFFAOYSA-N 0 0 356.470 2.612 40 10 FFCBRN 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/nfs/dbraw/zinc/50/70/61/506507061.db2.gz QPBLMKNKGKQVEJ-HWKANZROSA-N 0 0 360.326 2.806 40 10 FFCBRN COc1ccc(N2CCN(C(=O)c3c(OC)cccc3OC)CC2)cc1 ZINC000006953190 506521347 /nfs/dbraw/zinc/52/13/47/506521347.db2.gz WKANEGGHXSSWDK-UHFFFAOYSA-N 0 0 356.422 2.675 40 10 FFCBRN CN1c2ccccc2/C(=C\c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O ZINC000103756957 508321662 /nfs/dbraw/zinc/32/16/62/508321662.db2.gz CUKTUWPMUPEDFW-DHZHZOJOSA-N 0 0 370.277 2.928 40 10 FFCBRN CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 ZINC000106765946 508404282 /nfs/dbraw/zinc/40/42/82/508404282.db2.gz QPPZEAMHVBFTIQ-VBKFSLOCSA-N 0 0 373.478 2.801 40 10 FFCBRN COc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(OC)c3)nn2)cc1 ZINC000216767637 509264779 /nfs/dbraw/zinc/26/47/79/509264779.db2.gz AFGUDYIQBXIGIG-FQEVSTJZSA-N 0 0 366.421 2.879 40 10 FFCBRN COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000409095070 513098231 /nfs/dbraw/zinc/09/82/31/513098231.db2.gz HDBJRKYBBHCDCD-NTEUORMPSA-N 0 0 364.398 2.635 40 10 FFCBRN 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