smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(OC)ccc1OC ZINC000112120114 528067097 /nfs/dbraw/zinc/06/70/97/528067097.db2.gz VGBIWIZNGGJVAT-QNGOZBTKSA-N 0 2 379.460 4.593 40 10 GJCBLN CCCC1=NN(c2ccccc2)C(=O)C1C(C)=Nc1cc(OC)ccc1OC ZINC000112120114 528067104 /nfs/dbraw/zinc/06/71/04/528067104.db2.gz VGBIWIZNGGJVAT-QNGOZBTKSA-N 0 2 379.460 4.593 40 10 GJCBLN COc1ccc(-n2[nH]c(-c3ccccc3)c(C(C)=Nc3cccc(C)n3)c2=O)cc1 ZINC000103920310 534020626 /nfs/dbraw/zinc/02/06/26/534020626.db2.gz TXAWJSLBDCDMKS-XLNRJJMWSA-N 0 2 398.466 4.536 40 10 GJCBLN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000100929765 570279546 /nfs/dbraw/zinc/27/95/46/570279546.db2.gz HSILCZRXMJKCBK-ZROIWOOFSA-N 0 2 391.214 4.620 40 10 GJCBLN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000100931012 211393831 /nfs/dbraw/zinc/39/38/31/211393831.db2.gz CWTABOWQMNNIJN-NTEUORMPSA-N 0 2 391.214 4.620 40 10 GJCBLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ncccc1C ZINC000103918519 528066696 /nfs/dbraw/zinc/06/66/96/528066696.db2.gz GTWIJTOGEDMOKF-JXAWBTAJSA-N 0 2 391.500 4.889 40 10 GJCBLN CC(=Nc1ccccc1OC(F)(F)F)C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000112123378 527539618 /nfs/dbraw/zinc/53/96/18/527539618.db2.gz GZBSDIWMNGAJSB-BOPFTXTBSA-N 0 2 393.340 4.833 40 10 GJCBLN CC(=Nc1ccccc1OC(F)(F)F)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000112123378 527539622 /nfs/dbraw/zinc/53/96/22/527539622.db2.gz GZBSDIWMNGAJSB-BOPFTXTBSA-N 0 2 393.340 4.833 40 10 GJCBLN COc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2C(C)=Nc2cccc(C)n2)cc1 ZINC000103921403 533431510 /nfs/dbraw/zinc/43/15/10/533431510.db2.gz YKVYXHUWCWBIGN-XLNRJJMWSA-N 0 2 398.466 4.536 40 10 GJCBLN Cc1nn(-c2ccccc2)c(C)c1N=CC1C(=O)N(c2cccc(C)c2)N=C1C ZINC000408756133 570545454 /nfs/dbraw/zinc/54/54/54/570545454.db2.gz HTWRJQCGJSRRCA-KGENOOAVSA-N 0 2 385.471 4.516 40 10 GJCBLN Cc1nn(-c2ccccc2)c(C)c1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000408758263 570808784 /nfs/dbraw/zinc/80/87/84/570808784.db2.gz XUFXYABPCVSSQN-HYARGMPZSA-N 0 2 399.498 4.824 40 10 GJCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc(OC)ccc1OC ZINC000112124651 528065766 /nfs/dbraw/zinc/06/57/66/528065766.db2.gz BJCUTQJVGVKKPJ-STZFKDTASA-N 0 2 397.450 4.732 40 10 GJCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1C(C)=Nc1cc(OC)ccc1OC ZINC000112124651 528065770 /nfs/dbraw/zinc/06/57/70/528065770.db2.gz BJCUTQJVGVKKPJ-STZFKDTASA-N 0 2 397.450 4.732 40 10 GJCBLN CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(C(=O)OCC)cc1 ZINC000112123019 528066880 /nfs/dbraw/zinc/06/68/80/528066880.db2.gz YLUXPGXXQKFIBS-PGMHBOJBSA-N 0 2 391.471 4.752 40 10 GJCBLN CCCC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1cc([N+](=O)[O-])ccc1C ZINC000112120147 528066454 /nfs/dbraw/zinc/06/64/54/528066454.db2.gz XIWOQMCBXQZGII-HKWRFOASSA-N 0 2 378.432 4.792 40 10 GJCBLN CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc([N+](=O)[O-])ccc1C ZINC000112120147 528066460 /nfs/dbraw/zinc/06/64/60/528066460.db2.gz XIWOQMCBXQZGII-HKWRFOASSA-N 0 2 378.432 4.792 40 10 GJCBLN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)Nc1cccnc1 ZINC000103917480 528067130 /nfs/dbraw/zinc/06/71/30/528067130.db2.gz QUFGAQWFXWWSGL-AQTBWJFISA-N 0 2 377.473 4.580 40 10 GJCBLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccnc1 ZINC000103917480 528067135 /nfs/dbraw/zinc/06/71/35/528067135.db2.gz QUFGAQWFXWWSGL-AQTBWJFISA-N 0 2 377.473 4.580 40 10 GJCBLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1nc(-c2ccccc2)cs1 ZINC000223262949 570454267 /nfs/dbraw/zinc/45/42/67/570454267.db2.gz JZQUXUKTZSWSEJ-UHFFFAOYSA-N 0 2 388.514 4.743 40 10 GJCBLN Cc1nn(-c2ccccc2)c(C)c1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000408757894 570549088 /nfs/dbraw/zinc/54/90/88/570549088.db2.gz RWFZPVHYYCUWLS-KGENOOAVSA-N 0 2 385.471 4.516 40 10 GJCBLN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c(O)c(Br)c1 ZINC000100233054 211383164 /nfs/dbraw/zinc/38/31/64/211383164.db2.gz MZZVGQHMAZNGIR-NTUHNPAUSA-N 0 2 391.652 4.614 40 10 GJCBLN Cc1ccc(C)n1N1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S ZINC000409197014 533727031 /nfs/dbraw/zinc/72/70/31/533727031.db2.gz ZVWLHEDSVBPFBO-QPEQYQDCSA-N 0 2 399.324 4.655 40 10 GJCBLN CC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1C=Nc1cc(C)c(C)cc1[N+](=O)[O-] ZINC000408526268 528149971 /nfs/dbraw/zinc/14/99/71/528149971.db2.gz AOGNYMLYKHGSLO-YBEGLDIGSA-N 0 2 398.850 4.892 40 10 GJCBLN CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000083292130 570628424 /nfs/dbraw/zinc/62/84/24/570628424.db2.gz PRUFVGPQQWXLFU-LFIBNONCSA-N 0 2 384.819 4.554 40 10 GJCBLN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000033330615 570645241 /nfs/dbraw/zinc/64/52/41/570645241.db2.gz GKWXPVYKHAXXOX-ATVHPVEESA-N 0 2 396.855 4.546 40 10 GJCBLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccc(C)n1 ZINC000103917463 528066750 /nfs/dbraw/zinc/06/67/50/528066750.db2.gz OTQDGTTZTGJFJM-RGEXLXHISA-N 0 2 391.500 4.889 40 10 GJCBLN COc1ccc(-n2[nH]c(-c3ccccc3)c(C(C)=Nc3ncccc3C)c2=O)cc1 ZINC000103920764 534021746 /nfs/dbraw/zinc/02/17/46/534021746.db2.gz NYESVZBGBLOYCZ-FXBPSFAMSA-N 0 2 398.466 4.536 40 10 GJCBLN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc12 ZINC000001192711 136196189 /nfs/dbraw/zinc/19/61/89/136196189.db2.gz KJGCKKVUNYUHQO-CPNJWEJPSA-N 0 2 386.407 4.664 40 10 GJCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(C(=O)OC)cc1 ZINC000103918896 528064784 /nfs/dbraw/zinc/06/47/84/528064784.db2.gz BSTVFKXOUUAGEH-ZHZULCJRSA-N 0 2 395.434 4.501 40 10 GJCBLN CCOc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1Cl ZINC000223253174 570453344 /nfs/dbraw/zinc/45/33/44/570453344.db2.gz CEAMOTZMTVCTJS-UHFFFAOYSA-N 0 2 394.905 4.663 40 10 GJCBLN CCCOc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000059860394 570659928 /nfs/dbraw/zinc/65/99/28/570659928.db2.gz UTNFTYJNAVWOHS-GHRIWEEISA-N 0 2 378.428 4.599 40 10 GJCBLN CSc1ccc(Cl)cc1S(=O)(=O)Nc1nc(-c2ccccc2)cs1 ZINC000223441211 570466156 /nfs/dbraw/zinc/46/61/56/570466156.db2.gz RMCNNFBBACQXSB-UHFFFAOYSA-N 0 2 396.946 4.986 40 10 GJCBLN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1c(C)cc(C)cc1[N+](=O)[O-] ZINC000100641474 570709966 /nfs/dbraw/zinc/70/99/66/570709966.db2.gz XQCLJZZLGFYHMF-MHWRWJLKSA-N 0 2 384.823 4.584 40 10 GJCBLN CC(=Nc1ccccc1OC(F)(F)F)C1C(=O)N(c2ccccc2)N=C1C ZINC000112119452 527540361 /nfs/dbraw/zinc/54/03/61/527540361.db2.gz RZDFGHGSKGZDGB-ATVHPVEESA-N 0 2 375.350 4.694 40 10 GJCBLN CC(=Nc1ccccc1OC(F)(F)F)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000112119452 527540368 /nfs/dbraw/zinc/54/03/68/527540368.db2.gz RZDFGHGSKGZDGB-ATVHPVEESA-N 0 2 375.350 4.694 40 10 GJCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(Br)c3)C2=O)c(C)c1 ZINC000059859833 570659996 /nfs/dbraw/zinc/65/99/96/570659996.db2.gz FNZZBZXJVNMFEK-XNTDXEJSSA-N 0 2 399.244 4.573 40 10 GJCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)cc3)C2=O)cc1C ZINC000408857327 231122486 /nfs/dbraw/zinc/12/24/86/231122486.db2.gz NSYMOCRSXBEHLE-PXLXIMEGSA-N 0 2 396.446 4.637 40 10 GJCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(OC)cc1OC ZINC000112124636 528064824 /nfs/dbraw/zinc/06/48/24/528064824.db2.gz MIQWRTVGXKOCOB-STZFKDTASA-N 0 2 397.450 4.732 40 10 GJCBLN COc1ccc(C)cc1S(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000223254527 570453395 /nfs/dbraw/zinc/45/33/95/570453395.db2.gz YDKDIHBTRTYSKU-UHFFFAOYSA-N 0 2 394.905 4.581 40 10 GJCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1cc([N+](=O)[O-])ccc1C ZINC000112124341 528065524 /nfs/dbraw/zinc/06/55/24/528065524.db2.gz MTQFZWSLOVTPGZ-ZHZULCJRSA-N 0 2 396.422 4.931 40 10 GJCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc([N+](=O)[O-])ccc1C ZINC000112124341 528065529 /nfs/dbraw/zinc/06/55/29/528065529.db2.gz MTQFZWSLOVTPGZ-ZHZULCJRSA-N 0 2 396.422 4.931 40 10 GJCBLN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1ccccc1OCC ZINC000112123185 528065562 /nfs/dbraw/zinc/06/55/62/528065562.db2.gz MCJNSKJTGRHXNI-JWGURIENSA-N 0 2 393.487 4.983 40 10 GJCBLN CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1OCC ZINC000112123185 528065566 /nfs/dbraw/zinc/06/55/66/528065566.db2.gz MCJNSKJTGRHXNI-JWGURIENSA-N 0 2 393.487 4.983 40 10 GJCBLN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1C(C)=Nc1ccccc1OCC ZINC000112123185 528065573 /nfs/dbraw/zinc/06/55/73/528065573.db2.gz MCJNSKJTGRHXNI-JWGURIENSA-N 0 2 393.487 4.983 40 10 GJCBLN Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1cc(C)c([N+](=O)[O-])cc1C ZINC000408529332 528150368 /nfs/dbraw/zinc/15/03/68/528150368.db2.gz HNMWOPRRUKWSKG-YBEGLDIGSA-N 0 2 398.850 4.892 40 10 GJCBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000408900505 231126136 /nfs/dbraw/zinc/12/61/36/231126136.db2.gz TYRGWTGNKQLNEM-PXLXIMEGSA-N 0 2 396.446 4.637 40 10 GJCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cccc(OC)c1OC ZINC000103919332 528064917 /nfs/dbraw/zinc/06/49/17/528064917.db2.gz HKZDXUONOWPRMR-ZHZULCJRSA-N 0 2 397.450 4.732 40 10 GJCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1C(C)=Nc1cccc(OC)c1OC ZINC000103919332 528064921 /nfs/dbraw/zinc/06/49/21/528064921.db2.gz HKZDXUONOWPRMR-ZHZULCJRSA-N 0 2 397.450 4.732 40 10 GJCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccccc1C(=O)OC ZINC000112123571 528065797 /nfs/dbraw/zinc/06/57/97/528065797.db2.gz MKLXWZDVUQHZSF-ZHZULCJRSA-N 0 2 395.434 4.501 40 10 GJCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1C(C)=Nc1ccccc1C(=O)OC ZINC000112123571 528065806 /nfs/dbraw/zinc/06/58/06/528065806.db2.gz MKLXWZDVUQHZSF-ZHZULCJRSA-N 0 2 395.434 4.501 40 10 GJCBLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1nc(-c2ccccc2)cs1 ZINC000223258373 570453598 /nfs/dbraw/zinc/45/35/98/570453598.db2.gz KRWICVFZJKYPSA-UHFFFAOYSA-N 0 2 394.905 4.663 40 10 GJCBLN COc1c(Cl)cc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000083318983 570629165 /nfs/dbraw/zinc/62/91/65/570629165.db2.gz YSHKGKVSYMIUDN-MDWZMJQESA-N 0 2 391.210 4.509 40 10 GJCBLN CC(=Nc1cccc(C)n1)c1c(=O)n(-c2ccc(F)cc2)[nH]c1-c1ccccc1 ZINC000103920313 527540320 /nfs/dbraw/zinc/54/03/20/527540320.db2.gz MJUBBMHBZXVUKZ-PGMHBOJBSA-N 0 2 386.430 4.666 40 10 GJCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)cc(Cl)c3O)C2=O)cc1 ZINC000083318109 570629159 /nfs/dbraw/zinc/62/91/59/570629159.db2.gz XXCIQPGJCOBXNN-NTUHNPAUSA-N 0 2 391.210 4.514 40 10 GJCBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1c(O)ccc2ccccc12 ZINC000083327244 570629188 /nfs/dbraw/zinc/62/91/88/570629188.db2.gz BTYHAYKOGYWISP-GZTJUZNOSA-N 0 2 392.798 4.706 40 10 GJCBLN Cc1nn(-c2ccccc2)c(C)c1N=CC1C(=O)N(c2ccc(C)cc2C)N=C1C ZINC000408756789 570544624 /nfs/dbraw/zinc/54/46/24/570544624.db2.gz JKQFXZGUMWOPAA-KGENOOAVSA-N 0 2 399.498 4.824 40 10 GJCBLN Oc1c(Cl)cc(Cl)cc1[C@@H]1CC(c2ccc(Br)cc2)=NN1 ZINC000015227264 208792998 /nfs/dbraw/zinc/79/29/98/208792998.db2.gz IKFYAJAEWMYKIV-AWEZNQCLSA-N 0 2 386.076 4.900 40 10 GJCBLN COc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2C(C)=Nc2ncccc2C)cc1 ZINC000103922132 533431090 /nfs/dbraw/zinc/43/10/90/533431090.db2.gz NHSPWNNMKQCHLF-FXBPSFAMSA-N 0 2 398.466 4.536 40 10 GJCBLN CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cccc(OC)c1OC ZINC000103919325 528066960 /nfs/dbraw/zinc/06/69/60/528066960.db2.gz PUZORCBCICTVLE-HKWRFOASSA-N 0 2 379.460 4.593 40 10 GJCBLN CCCC1=NN(c2ccccc2)C(=O)C1C(C)=Nc1cccc(OC)c1OC ZINC000103919325 528066964 /nfs/dbraw/zinc/06/69/64/528066964.db2.gz PUZORCBCICTVLE-HKWRFOASSA-N 0 2 379.460 4.593 40 10 GJCBLN CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O ZINC000005195818 560111132 /nfs/dbraw/zinc/11/11/32/560111132.db2.gz VEZXFTKZUMARDU-UHFFFAOYSA-N 0 2 396.439 4.786 40 10 endogenous,in-man GJCBLN CC(C)=CCc1c(=O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(O)c-2c1O ZINC000005195818 560111134 /nfs/dbraw/zinc/11/11/34/560111134.db2.gz VEZXFTKZUMARDU-UHFFFAOYSA-N 0 2 396.439 4.786 40 10 endogenous,in-man GJCBLN CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000083292133 570628743 /nfs/dbraw/zinc/62/87/43/570628743.db2.gz IMLDMEXFFDIEKO-LFIBNONCSA-N 0 2 384.819 4.554 40 10 GJCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(C)C)C2=O)c(C)c1 ZINC000059860280 570660120 /nfs/dbraw/zinc/66/01/20/570660120.db2.gz DBGMHSOAVVOFFQ-SFQUDFHCSA-N 0 2 378.428 4.597 40 10 GJCBLN CC(=Nc1ncccc1C)c1c(=O)n(-c2ccc(F)cc2)[nH]c1-c1ccccc1 ZINC000103920768 527539944 /nfs/dbraw/zinc/53/99/44/527539944.db2.gz TXZIUTJKZAWUAG-SILNSSARSA-N 0 2 386.430 4.666 40 10 GJCBLN COc1ccc2ccccc2c1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000033319642 570645054 /nfs/dbraw/zinc/64/50/54/570645054.db2.gz XOILSRWIGIZZME-UYRXBGFRSA-N 0 2 386.407 4.664 40 10 GJCBLN CCOc1ccccc1NC(C)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000017080183 570918478 /nfs/dbraw/zinc/91/84/78/570918478.db2.gz UWSVOPCATHAOIF-UYRXBGFRSA-N 0 2 392.484 4.804 40 10 GJCBLN CCOc1ccccc1N=C(C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000017080183 570918483 /nfs/dbraw/zinc/91/84/83/570918483.db2.gz UWSVOPCATHAOIF-UYRXBGFRSA-N 0 2 392.484 4.804 40 10 GJCBLN CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(OC)cc1OC ZINC000112120064 528066530 /nfs/dbraw/zinc/06/65/30/528066530.db2.gz FOFGNJLRSCFXKJ-QNGOZBTKSA-N 0 2 379.460 4.593 40 10 GJCBLN