smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1ccccn1)c1ccc(NCc2c3ccccc3nc3cc(Cl)ccc32)cc1 ZINC000005614308 527255281 /nfs/dbraw/zinc/25/52/81/527255281.db2.gz UQBYJOVTHNADDJ-UHFFFAOYSA-N 0 2 474.973 5.849 40 5 JKBBLN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc([N+](=O)[O-])cc1Cl ZINC000016778337 556158729 /nfs/dbraw/zinc/15/87/29/556158729.db2.gz ISPPXMMIOCGCJR-UHFFFAOYSA-N 0 2 487.900 5.183 40 5 JKBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)[nH]1 ZINC000409326395 570202297 /nfs/dbraw/zinc/20/22/97/570202297.db2.gz KAMBMYUJSFYGJR-CMDGGOBGSA-N 0 2 457.273 5.276 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408564477 570202696 /nfs/dbraw/zinc/20/26/96/570202696.db2.gz DDMNBCGEEMQPKF-MQVPCNEGSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408564673 570202712 /nfs/dbraw/zinc/20/27/12/570202712.db2.gz DNSIGFNSTHVEOC-VPHKFGTKSA-N 0 2 498.366 5.094 40 5 JKBBLN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000035147434 569675993 /nfs/dbraw/zinc/67/59/93/569675993.db2.gz BXCNNDUMKQHOIO-VWLOTQADSA-N 0 2 482.496 5.220 40 5 JKBBLN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036619631 569778677 /nfs/dbraw/zinc/77/86/77/569778677.db2.gz FZQSDUUYNATYJZ-VWLOTQADSA-N 0 2 482.496 5.220 40 5 JKBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000409318333 570200667 /nfs/dbraw/zinc/20/06/67/570200667.db2.gz VRTQRGKEGBDPNQ-BENRWUELSA-N 0 2 459.458 5.097 40 5 JKBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000409327216 570202531 /nfs/dbraw/zinc/20/25/31/570202531.db2.gz RKBIINBDFGCCID-DAXSKMNVSA-N 0 2 478.288 5.251 40 5 JKBBLN CN1C[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565153 570203153 /nfs/dbraw/zinc/20/31/53/570203153.db2.gz IBVSSWMHGPOJOX-MQVPCNEGSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565153 570203154 /nfs/dbraw/zinc/20/31/54/570203154.db2.gz IBVSSWMHGPOJOX-MQVPCNEGSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408569357 570204403 /nfs/dbraw/zinc/20/44/03/570204403.db2.gz VVVAEURPYQOLKK-DVKBMCPXSA-N 0 2 498.366 5.094 40 5 JKBBLN CCOC(=O)c1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000409059239 570113259 /nfs/dbraw/zinc/11/32/59/570113259.db2.gz VRMZOSHBBGMNAT-CQSZACIVSA-N 0 2 480.608 5.093 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408564475 570202685 /nfs/dbraw/zinc/20/26/85/570202685.db2.gz DDMNBCGEEMQPKF-FMNCTDSISA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408564671 570202733 /nfs/dbraw/zinc/20/27/33/570202733.db2.gz DNSIGFNSTHVEOC-NIDLKEISSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565152 570203149 /nfs/dbraw/zinc/20/31/49/570203149.db2.gz IBVSSWMHGPOJOX-FMNCTDSISA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565152 570203150 /nfs/dbraw/zinc/20/31/50/570203150.db2.gz IBVSSWMHGPOJOX-FMNCTDSISA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565151 570203156 /nfs/dbraw/zinc/20/31/56/570203156.db2.gz IBVSSWMHGPOJOX-DVKBMCPXSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565151 570203157 /nfs/dbraw/zinc/20/31/57/570203157.db2.gz IBVSSWMHGPOJOX-DVKBMCPXSA-N 0 2 498.366 5.094 40 5 JKBBLN Cc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000035829933 569713240 /nfs/dbraw/zinc/71/32/40/569713240.db2.gz JPCDTXWJEMQXSW-OCBJUFRSSA-N 0 2 484.555 6.353 40 5 JKBBLN O=[N+]([O-])c1cccc(O)c1/C=C\c1cc(/C=C\c2c(O)cccc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104108620 569841064 /nfs/dbraw/zinc/84/10/64/569841064.db2.gz DOJDRQJGHAJDSO-XOHWUJONSA-N 0 2 494.372 5.071 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408564672 570202728 /nfs/dbraw/zinc/20/27/28/570202728.db2.gz DNSIGFNSTHVEOC-RZPHLTDDSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccccc3Cl)c(Cl)c2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565096 570203069 /nfs/dbraw/zinc/20/30/69/570203069.db2.gz HRAWXSGSMMPZFZ-LAMXGVLKSA-N 0 2 498.366 5.094 40 5 JKBBLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000032116603 556424544 /nfs/dbraw/zinc/42/45/44/556424544.db2.gz VRUFWJCGSRJUDY-UHFFFAOYSA-N 0 2 482.084 5.338 40 5 JKBBLN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116792 556425149 /nfs/dbraw/zinc/42/51/49/556425149.db2.gz HGUHZABUHILUBW-DUXPYHPUSA-N 0 2 476.508 5.131 40 5 JKBBLN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000035147432 569675979 /nfs/dbraw/zinc/67/59/79/569675979.db2.gz BXCNNDUMKQHOIO-RUZDIDTESA-N 0 2 482.496 5.220 40 5 JKBBLN O=[N+]([O-])c1cccc(O)c1/C=C/c1cc(/C=C\c2c(O)cccc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104108623 569841011 /nfs/dbraw/zinc/84/10/11/569841011.db2.gz DOJDRQJGHAJDSO-FKJILZIQSA-N 0 2 494.372 5.071 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccccc3Cl)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565098 570203048 /nfs/dbraw/zinc/20/30/48/570203048.db2.gz HRAWXSGSMMPZFZ-WQWSHVPRSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccccc3Cl)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565094 570203057 /nfs/dbraw/zinc/20/30/57/570203057.db2.gz HRAWXSGSMMPZFZ-HGMMTPDKSA-N 0 2 498.366 5.094 40 5 JKBBLN Cc1cc(NS(=O)(=O)c2ccc(NCc3c4ccccc4nc4cc(Cl)ccc43)cc2)no1 ZINC000005614313 525288084 /nfs/dbraw/zinc/28/80/84/525288084.db2.gz XEIOFZQOYFCZBS-UHFFFAOYSA-N 0 2 478.961 5.751 40 5 JKBBLN Cc1cc(C(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)ccc1[N+](=O)[O-] ZINC000000826457 553788290 /nfs/dbraw/zinc/78/82/90/553788290.db2.gz LIPDJZALGMYMGL-UHFFFAOYSA-N 0 2 452.264 5.726 40 5 JKBBLN Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4c5ccccc5cc5ccccc54)[C@@H]3C2=O)cc1 ZINC000013759321 555612164 /nfs/dbraw/zinc/61/21/64/555612164.db2.gz JPCDTXWJEMQXSW-DTXPUJKBSA-N 0 2 484.555 6.353 40 5 JKBBLN Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc([N+](=O)[O-])ccc3O)o2)cc1Cl ZINC000022564704 555935553 /nfs/dbraw/zinc/93/55/53/555935553.db2.gz ABOZXWUNWYFUNW-RMKNXTFCSA-N 0 2 457.895 5.049 40 5 JKBBLN O=[N+]([O-])c1cccc(O)c1/C=C/c1cc(/C=C/c2c(O)cccc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104108626 569841058 /nfs/dbraw/zinc/84/10/58/569841058.db2.gz DOJDRQJGHAJDSO-FIFLTTCUSA-N 0 2 494.372 5.071 40 5 JKBBLN CCOC(=O)c1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000409059237 570113262 /nfs/dbraw/zinc/11/32/62/570113262.db2.gz VRMZOSHBBGMNAT-AWEZNQCLSA-N 0 2 480.608 5.093 40 5 JKBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000409310048 570198962 /nfs/dbraw/zinc/19/89/62/570198962.db2.gz PPHFOSPGPFUARW-CLTKARDFSA-N 0 2 478.288 5.251 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408564472 570202620 /nfs/dbraw/zinc/20/26/20/570202620.db2.gz DDMNBCGEEMQPKF-DPQOWFAMSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccccc3Cl)c(Cl)c2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565100 570203071 /nfs/dbraw/zinc/20/30/71/570203071.db2.gz HRAWXSGSMMPZFZ-WSNNEZGNSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565150 570203220 /nfs/dbraw/zinc/20/32/20/570203220.db2.gz IBVSSWMHGPOJOX-DPQOWFAMSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccccc2OCc2ccc(Cl)cc2Cl)C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408565150 570203222 /nfs/dbraw/zinc/20/32/22/570203222.db2.gz IBVSSWMHGPOJOX-DPQOWFAMSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408569359 570204356 /nfs/dbraw/zinc/20/43/56/570204356.db2.gz VVVAEURPYQOLKK-MQVPCNEGSA-N 0 2 498.366 5.094 40 5 JKBBLN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000037090556 569781343 /nfs/dbraw/zinc/78/13/43/569781343.db2.gz GRORJOBVRANNMP-XBXARRHUSA-N 0 2 478.313 5.394 40 5 JKBBLN O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000037090559 569781362 /nfs/dbraw/zinc/78/13/62/569781362.db2.gz VSHGUABCMAIMIE-ZZXKWVIFSA-N 0 2 478.313 5.394 40 5 JKBBLN Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c5ccccc5cc5ccccc54)[C@@H]3C2=O)cc1 ZINC000101101595 569782819 /nfs/dbraw/zinc/78/28/19/569782819.db2.gz JPCDTXWJEMQXSW-JBOQNHBVSA-N 0 2 484.555 6.353 40 5 JKBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc2ccccc2c1 ZINC000409327190 570202561 /nfs/dbraw/zinc/20/25/61/570202561.db2.gz RAXNJUHTVYUNLV-FLIBITNWSA-N 0 2 459.458 5.097 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408564474 570202608 /nfs/dbraw/zinc/20/26/08/570202608.db2.gz DDMNBCGEEMQPKF-DVKBMCPXSA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408569358 570204371 /nfs/dbraw/zinc/20/43/71/570204371.db2.gz VVVAEURPYQOLKK-FMNCTDSISA-N 0 2 498.366 5.094 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408569356 570204420 /nfs/dbraw/zinc/20/44/20/570204420.db2.gz VVVAEURPYQOLKK-DPQOWFAMSA-N 0 2 498.366 5.094 40 5 JKBBLN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000036619630 569778645 /nfs/dbraw/zinc/77/86/45/569778645.db2.gz FZQSDUUYNATYJZ-RUZDIDTESA-N 0 2 482.496 5.220 40 5 JKBBLN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4c5ccccc5cc5ccccc54)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000101101588 569782836 /nfs/dbraw/zinc/78/28/36/569782836.db2.gz JPCDTXWJEMQXSW-NGDRWEMDSA-N 0 2 484.555 6.353 40 5 JKBBLN CN1C[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408564670 570202812 /nfs/dbraw/zinc/20/28/12/570202812.db2.gz DNSIGFNSTHVEOC-HFRGRHLUSA-N 0 2 498.366 5.094 40 5 JKBBLN