smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000012429108 527591557 /nfs/dbraw/zinc/59/15/57/527591557.db2.gz KMFHFGWWJSQPCT-XGHQBKJUSA-N -1 0 430.426 4.736 2 10 IJCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@@H](C(=O)[O-])c1ccccc1 ZINC000013732412 563001893 /nfs/dbraw/zinc/00/18/93/563001893.db2.gz LGPFRUPJEGCECD-RUZDIDTESA-N -1 0 440.547 4.847 1 10 IJCFRM CCc1ccc(C=C2SC(N[C@@H](CC(=O)[O-])c3ccc(Cl)cc3Cl)=NC2=O)o1 ZINC000028816693 563064602 /nfs/dbraw/zinc/06/46/02/563064602.db2.gz MOWVCRAWZYZKPE-CRNMQVKPSA-N -1 0 439.320 4.925 1 10 IJCFRM COc1c(Cl)c(C)c(Cl)c([O-])c1[C@H]1NC(=O)c2c1c(CC=C(C)C)c(O)cc2O ZINC000040896672 563110467 /nfs/dbraw/zinc/11/04/67/563110467.db2.gz IFONQCDBHMGEFN-SFHVURJKSA-N -1 0 438.307 4.769 1 10 IJCFRM O=C(CCCc1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000058590438 563145338 /nfs/dbraw/zinc/14/53/38/563145338.db2.gz ARBJJZXMAPJXAX-UHFFFAOYSA-N -1 0 449.256 4.726 1 10 IJCFRM CC(C)Oc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cccnc2)cc1 ZINC000038799796 563098243 /nfs/dbraw/zinc/09/82/43/563098243.db2.gz DZHGXRANHZOYQM-UHFFFAOYSA-N -1 0 430.913 4.554 1 10 IJCFRM COc1c(Cl)c(C)c(Cl)c([O-])c1[C@@H]1NC(=O)c2c1c(CC=C(C)C)c(O)cc2O ZINC000040896674 563110479 /nfs/dbraw/zinc/11/04/79/563110479.db2.gz IFONQCDBHMGEFN-GOSISDBHSA-N -1 0 438.307 4.769 1 10 IJCFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000012429109 527591044 /nfs/dbraw/zinc/59/10/44/527591044.db2.gz KMFHFGWWJSQPCT-FIKGOQFSSA-N -1 0 430.426 4.736 2 10 IJCFRM O=C(c1cccc([N+](=O)[O-])c1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1[O-] ZINC000028468358 563055350 /nfs/dbraw/zinc/05/53/50/563055350.db2.gz RTMPNHDALZLZNV-XBXARRHUSA-N -1 0 428.400 4.661 1 10 IJCFRM CCc1ccc(C=C2SC(N[C@@H](C(=O)[O-])c3ccc(Cl)cc3Cl)=NC2=O)o1 ZINC000028816627 563064480 /nfs/dbraw/zinc/06/44/80/563064480.db2.gz OGBUNPYXZXVBRT-CKNOQMABSA-N -1 0 425.293 4.535 1 10 IJCFRM Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C1=O ZINC000095582573 563187948 /nfs/dbraw/zinc/18/79/48/563187948.db2.gz CUFUFHVWWSTAGG-HEUOVEHFSA-N -1 0 449.985 4.535 1 10 IJCFRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Cl)SC1=S ZINC000095585363 563188816 /nfs/dbraw/zinc/18/88/16/563188816.db2.gz BTFGKCLNGQOSTC-ZYFWLPNBSA-N -1 0 449.985 4.535 1 10 IJCFRM Cc1ccc(Oc2ccc(C(=O)c3nc(C(=O)[O-])cc4cc(O)c(O)cc43)cc2F)cc1 ZINC000003815870 562938588 /nfs/dbraw/zinc/93/85/88/562938588.db2.gz DNPZWCUURDPIBN-UHFFFAOYSA-N -1 0 433.391 4.815 1 10 IJCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(C)[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000013732454 563001867 /nfs/dbraw/zinc/00/18/67/563001867.db2.gz SLDCMEISYKBOIQ-XMMPIXPASA-N -1 0 428.536 4.921 1 10 IJCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(C)[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000013732456 563001885 /nfs/dbraw/zinc/00/18/85/563001885.db2.gz SLDCMEISYKBOIQ-DEOSSOPVSA-N -1 0 428.536 4.921 1 10 IJCFRM C[C@@H]1Cc2c(Cl)c(O)c([O-])c(Cl)c2CN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029123282 563073879 /nfs/dbraw/zinc/07/38/79/563073879.db2.gz HFEBHXZRYMCTPR-SNVBAGLBSA-N -1 0 445.799 4.922 1 10 IJCFRM O=C([O-])c1ccc(/C=C2\SC(=S)N(c3ccc(F)c(C(F)(F)F)c3)C2=O)cc1 ZINC000040393062 563100087 /nfs/dbraw/zinc/10/00/87/563100087.db2.gz HRIZDHBBDQTZEK-AUWJEWJLSA-N -1 0 427.400 4.949 1 10 IJCFRM C/C(=C\C(=O)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1)c1ccc(C(F)(F)F)nc1 ZINC000043202581 563119418 /nfs/dbraw/zinc/11/94/18/563119418.db2.gz QSHVXNLBJQKOJH-RMKNXTFCSA-N -1 0 447.240 4.807 1 10 IJCFRM Cc1ccc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(OC(C)C)cc2)cn1 ZINC000038562118 563098081 /nfs/dbraw/zinc/09/80/81/563098081.db2.gz XLMKJKFIVALQTK-UHFFFAOYSA-N -1 0 444.940 4.862 1 10 IJCFRM CC(C)=CCc1cc(-c2oc3c4c(cc(=O)c-3c([O-])c2O)O[C@@H](C)C4(C)C)cc(O)c1O ZINC000013380014 291388230 /nfs/dbraw/zinc/38/82/30/291388230.db2.gz SOQFBCLXNNQJDD-LBPRGKRZSA-N -1 0 438.476 4.850 1 10 biogenic,in-vitro IJCFRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1 ZINC000040938184 563113122 /nfs/dbraw/zinc/11/31/22/563113122.db2.gz SZOVZCFAFBBGEL-KGENOOAVSA-N -1 0 438.405 4.746 1 10 IJCFRM [O-]c1c(O)c(Cl)c2c(c1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CC2 ZINC000029123207 563073899 /nfs/dbraw/zinc/07/38/99/563073899.db2.gz YZKRUTAMNGCIOQ-UHFFFAOYSA-N -1 0 431.772 4.533 1 10 in-vivo IJCFRM Cc1cc(C(=O)c2ccc3ccc(/C=C/c4ccc(O)c(O)c4)nc3c2[O-])ccc1[N+](=O)[O-] ZINC000028462613 563055205 /nfs/dbraw/zinc/05/52/05/563055205.db2.gz CIMPSTYPBQXKGE-FARCUNLSSA-N -1 0 442.427 4.970 1 10 IJCFRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Cl)SC1=S ZINC000095585364 563188836 /nfs/dbraw/zinc/18/88/36/563188836.db2.gz BTFGKCLNGQOSTC-UOZYYELFSA-N -1 0 449.985 4.535 1 10 IJCFRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cc(F)c(F)cc2C(=O)c2ccncc2)cc1 ZINC000038428525 563097650 /nfs/dbraw/zinc/09/76/50/563097650.db2.gz WOBPAAQMCPABAS-UHFFFAOYSA-N -1 0 430.476 4.689 1 10 IJCFRM CN(C)c1ccc([C@@H]2CC(c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)=NN2)cc1 ZINC000045285330 563128188 /nfs/dbraw/zinc/12/81/88/563128188.db2.gz SIKZEWFZRFOITQ-NRFANRHFSA-N -1 0 425.488 4.670 1 10 IJCFRM O=C([O-])c1cc(/C=C2\SC(=S)N(c3ccc(C(F)(F)F)cc3)C2=O)ccc1O ZINC000045496937 563134510 /nfs/dbraw/zinc/13/45/10/563134510.db2.gz DMIWVWYKHHMBIN-ZSOIEALJSA-N -1 0 425.409 4.515 1 10 IJCFRM CC(C)=CCc1cc(-c2oc3c4c(cc(=O)c-3c([O-])c2O)O[C@H](C)C4(C)C)cc(O)c1O ZINC000013380013 562985905 /nfs/dbraw/zinc/98/59/05/562985905.db2.gz SOQFBCLXNNQJDD-GFCCVEGCSA-N -1 0 438.476 4.850 1 10 IJCFRM COc1ccc([C@]2(Cc3ccncc3)C(=O)c3ccc([O-])cc3C2=O)cc1OC1CCCC1 ZINC000013781563 563006608 /nfs/dbraw/zinc/00/66/08/563006608.db2.gz FQSYKPNKZQUWSH-HHHXNRCGSA-N -1 0 443.499 4.677 1 10 IJCFRM C[C@H]1Cc2c(Cl)c(O)c([O-])c(Cl)c2CN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029123283 563073915 /nfs/dbraw/zinc/07/39/15/563073915.db2.gz HFEBHXZRYMCTPR-JTQLQIEISA-N -1 0 445.799 4.922 1 10 IJCFRM COc1ccc([C@@]2(Cc3ccncc3)C(=O)c3ccc([O-])cc3C2=O)cc1OC1CCCC1 ZINC000013781562 563006627 /nfs/dbraw/zinc/00/66/27/563006627.db2.gz FQSYKPNKZQUWSH-MHZLTWQESA-N -1 0 443.499 4.677 1 10 IJCFRM O=C(c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1[O-])c1ccccc1[N+](=O)[O-] ZINC000028461398 563055120 /nfs/dbraw/zinc/05/51/20/563055120.db2.gz GNBVLVYZMSESIQ-WEVVVXLNSA-N -1 0 428.400 4.661 1 10 IJCFRM CCc1ccc(C=C2SC(N[C@H](CC(=O)[O-])c3ccc(Cl)cc3Cl)=NC2=O)o1 ZINC000028816681 563064518 /nfs/dbraw/zinc/06/45/18/563064518.db2.gz MOWVCRAWZYZKPE-HXIRNQQJSA-N -1 0 439.320 4.925 1 10 IJCFRM Cc1ncccc1C(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(OC(C)C)cc1 ZINC000038657459 563098159 /nfs/dbraw/zinc/09/81/59/563098159.db2.gz CWBAWOIXWPTTBS-UHFFFAOYSA-N -1 0 444.940 4.862 1 10 IJCFRM O=C(c1ccncc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000038733001 563098231 /nfs/dbraw/zinc/09/82/31/563098231.db2.gz VCIPMBGBHIKDLX-UHFFFAOYSA-N -1 0 440.830 4.786 1 10 IJCFRM CC(=O)Nc1ccc(-n2c(CCC(=O)[O-])ccc2-c2cc(-n3ccnc3C)cs2)cc1 ZINC000084604891 563174246 /nfs/dbraw/zinc/17/42/46/563174246.db2.gz RLXIVIVYOICUCC-UHFFFAOYSA-N -1 0 434.521 4.676 1 10 IJCFRM O=C1[N-]C(=O)C(=Cc2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)C(=O)N1 ZINC000040429837 563103258 /nfs/dbraw/zinc/10/32/58/563103258.db2.gz UZSSBMIQRIPNMF-UHFFFAOYSA-N -1 0 441.443 4.599 1 10 IJCFRM CN(C)c1ccc([C@H]2CC(c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)=NN2)cc1 ZINC000045285334 563128177 /nfs/dbraw/zinc/12/81/77/563128177.db2.gz SIKZEWFZRFOITQ-OAQYLSRUSA-N -1 0 425.488 4.670 1 10 IJCFRM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1 ZINC000013778413 563006037 /nfs/dbraw/zinc/00/60/37/563006037.db2.gz DORIMXJPMPAGRK-VQAHOFKPSA-N -1 0 448.504 4.558 1 10 IJCFRM COc1cc2c(=O)c3c(O)c(CC=C(C)C)c([O-])c(CC=C(C)C)c3oc2c(O)c1O ZINC000014641744 563014687 /nfs/dbraw/zinc/01/46/87/563014687.db2.gz AKDVTCRYUOWSCO-UHFFFAOYSA-N -1 0 426.465 4.795 1 10 IJCFRM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2)SC1=S ZINC000066166130 563159719 /nfs/dbraw/zinc/15/97/19/563159719.db2.gz QVAGBUNBQXQSAZ-HVVQPJKBSA-N -1 0 438.357 4.891 1 10 IJCFRM Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(N2CCCCC2)cc1 ZINC000072122676 563163902 /nfs/dbraw/zinc/16/39/02/563163902.db2.gz GEYFNTCNCKLMSQ-UHFFFAOYSA-N -1 0 431.536 4.559 1 10 IJCFRM [O-]c1c(O)c(Cl)c2c(c1Cl)CN(C(=S)NCCc1cccc(Cl)c1)CC2 ZINC000029132616 563075764 /nfs/dbraw/zinc/07/57/64/563075764.db2.gz JILGVVMJBIAGKO-UHFFFAOYSA-N -1 0 431.772 4.533 1 10 IJCFRM COc1ccc(C2=C(C(=O)[O-])[C@H](c3ccc(O)c(O)c3)Oc3ccc(OC(C)C)cc32)cc1 ZINC000013473396 562988318 /nfs/dbraw/zinc/98/83/18/562988318.db2.gz VUICZVWTTJSTBJ-VWLOTQADSA-N -1 0 448.471 4.914 1 10 IJCFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@H](C(=O)[O-])c1ccccc1 ZINC000013732415 563001896 /nfs/dbraw/zinc/00/18/96/563001896.db2.gz LGPFRUPJEGCECD-VWLOTQADSA-N -1 0 440.547 4.847 1 10 IJCFRM O=C(CCCc1ccc(C(F)(F)F)cn1)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000058583061 563145250 /nfs/dbraw/zinc/14/52/50/563145250.db2.gz ZOIDKKANKXRVIC-UHFFFAOYSA-N -1 0 449.256 4.726 1 10 IJCFRM CCOc1cc(Cl)ccc1-c1ccc(CCC(=O)[O-])n1-c1ccc(C(N)=O)cc1C ZINC000073274718 563171551 /nfs/dbraw/zinc/17/15/51/563171551.db2.gz ADSUFYIXWMYEJS-UHFFFAOYSA-N -1 0 426.900 4.621 1 10 IJCFRM COc1ccc(C2=C(C(=O)[O-])[C@@H](c3ccc(O)c(O)c3)Oc3ccc(OC(C)C)cc32)cc1 ZINC000013473395 562988331 /nfs/dbraw/zinc/98/83/31/562988331.db2.gz VUICZVWTTJSTBJ-RUZDIDTESA-N -1 0 448.471 4.914 1 10 IJCFRM CCc1ccc(C=C2SC(N[C@H](C(=O)[O-])c3ccc(Cl)cc3Cl)=NC2=O)o1 ZINC000028816629 563064497 /nfs/dbraw/zinc/06/44/97/563064497.db2.gz OGBUNPYXZXVBRT-OWTLUSIOSA-N -1 0 425.293 4.535 1 10 IJCFRM [O-]c1c(O)c(Cl)c2c(c1Cl)CN(C(=S)NCCc1ccccc1Cl)CC2 ZINC000029132673 563075865 /nfs/dbraw/zinc/07/58/65/563075865.db2.gz LHPHTHFYAVZASZ-UHFFFAOYSA-N -1 0 431.772 4.533 1 10 IJCFRM Cc1ccc(/C=C2/N=C(c3ccccc3)N(C(=O)Cc3ccc(Cl)cc3)[N-]C2=O)cc1 ZINC000064516588 563154329 /nfs/dbraw/zinc/15/43/29/563154329.db2.gz HGZNJGZGKPSDHK-PXLXIMEGSA-N -1 0 429.907 4.552 1 10 IJCFRM O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1[O-] ZINC000028461041 563055096 /nfs/dbraw/zinc/05/50/96/563055096.db2.gz MWJORRZJVOFYKH-LREOWRDNSA-N -1 0 428.400 4.661 1 10 IJCFRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1 ZINC000040413504 563101926 /nfs/dbraw/zinc/10/19/26/563101926.db2.gz HFFVHAAJKUYKNV-KGENOOAVSA-N -1 0 438.405 4.746 1 10 IJCFRM O=C([O-])c1cccc(/C=C2\SC(=S)N(c3ccc(F)c(C(F)(F)F)c3)C2=O)c1 ZINC000040860720 563108024 /nfs/dbraw/zinc/10/80/24/563108024.db2.gz IYAXZKPPFWYVQK-AUWJEWJLSA-N -1 0 427.400 4.949 1 10 IJCFRM O=C([O-])c1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1O ZINC000040865462 563108713 /nfs/dbraw/zinc/10/87/13/563108713.db2.gz NAHHGABJJJVZNP-AUWJEWJLSA-N -1 0 425.409 4.515 1 10 IJCFRM CCOc1cc(/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)ccc1OCCC(=O)[O-] ZINC000045368105 563133208 /nfs/dbraw/zinc/13/32/08/563133208.db2.gz NZBJLVCPAPYDEQ-HMAPJEAMSA-N -1 0 444.487 4.898 1 10 IJCFRM Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000058590498 563145358 /nfs/dbraw/zinc/14/53/58/563145358.db2.gz XQBRQXPEIWSRLI-HWKANZROSA-N -1 0 447.240 4.725 1 10 IJCFRM O=C(c1ccccc1Cl)N1[N-]C(=O)/C(=C\c2ccccc2Cl)N=C1c1ccccc1 ZINC000064516598 563154301 /nfs/dbraw/zinc/15/43/01/563154301.db2.gz SZHGJYFCTVHTMR-XSFVSMFZSA-N -1 0 436.298 4.968 1 10 IJCFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000012429106 527591448 /nfs/dbraw/zinc/59/14/48/527591448.db2.gz KMFHFGWWJSQPCT-CSODHUTKSA-N -1 0 430.426 4.736 2 10 IJCFRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2C(=O)c2ccncc2)cc1 ZINC000038906807 563098547 /nfs/dbraw/zinc/09/85/47/563098547.db2.gz JBXUEZZDBPVCMC-UHFFFAOYSA-N -1 0 430.476 4.689 1 10 IJCFRM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(Cl)c3[O-])C2=O)cc1 ZINC000040410724 563101705 /nfs/dbraw/zinc/10/17/05/563101705.db2.gz BGBNZXAJJFZKML-WJDWOHSUSA-N -1 0 432.954 4.584 1 10 IJCFRM O=C([O-])c1cc(/C=C2\SC(=S)N(c3ccccc3C(F)(F)F)C2=O)ccc1O ZINC000040896064 563110365 /nfs/dbraw/zinc/11/03/65/563110365.db2.gz DQTXDKWFCXXIIL-ZSOIEALJSA-N -1 0 425.409 4.515 1 10 IJCFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000012429107 527592378 /nfs/dbraw/zinc/59/23/78/527592378.db2.gz KMFHFGWWJSQPCT-FVJLSDCUSA-N -1 0 430.426 4.736 2 10 IJCFRM Cc1nn(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(C)c1N=Nc1ccccc1C(=O)[O-] ZINC000005809868 562944765 /nfs/dbraw/zinc/94/47/65/562944765.db2.gz IISKFTLOZHCANH-OCOZRVBESA-N -1 0 439.859 4.936 1 10 IJCFRM Cc1c(CC(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1 ZINC000013643751 562998677 /nfs/dbraw/zinc/99/86/77/562998677.db2.gz ZCWAZNWWNGEPCM-UHFFFAOYSA-N -1 0 437.439 4.502 1 10 IJCFRM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2)SC1=S ZINC000066166132 563159712 /nfs/dbraw/zinc/15/97/12/563159712.db2.gz QVAGBUNBQXQSAZ-AVIKPIRVSA-N -1 0 438.357 4.891 1 10 IJCFRM