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-])c1ccccc1NC(=O)c1ccc(Oc2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000027413407 563041958 /nfs/dbraw/zinc/04/19/58/563041958.db2.gz CUVISFCOKVXDNW-UHFFFAOYSA-N -1 0 428.400 5.491 1 5 IKBFRM CC(=O)c1c(=O)c2cc(Cl)cc([N+](=O)[O-])c2[n-]c1Nc1ccc(Cl)cc1Cl ZINC000045506489 563134913 /nfs/dbraw/zinc/13/49/13/563134913.db2.gz RPOGXQPJVKMLKU-UHFFFAOYSA-N -1 0 426.643 5.343 1 5 IKBFRM CCOc1ncc2c3ccc(C(=O)[O-])cc3nc(Nc3cccc(C(F)(F)F)c3)c2n1 ZINC000066102249 563158495 /nfs/dbraw/zinc/15/84/95/563158495.db2.gz WCYPOVNIQMKPMM-UHFFFAOYSA-N -1 0 428.370 5.037 1 5 IKBFRM O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@H]2c1ccccc1 ZINC000096929725 563198669 /nfs/dbraw/zinc/19/86/69/563198669.db2.gz JIVFJOAWORQNFX-QFIPXVFZSA-N -1 0 427.435 5.289 1 5 IKBFRM C=C1N=C(C)C(C(=O)[O-])[C@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028568008 563058443 /nfs/dbraw/zinc/05/84/43/563058443.db2.gz ACGHEWAAABJPII-XSQVAPHASA-N -1 0 434.448 5.011 1 5 IKBFRM C[C@@H](OC(=O)c1c(Cl)cccc1Cl)c1cccc2nc3c(cccc3C(=O)[O-])nc21 ZINC000029465923 563080271 /nfs/dbraw/zinc/08/02/71/563080271.db2.gz WVFGSENTGYUUIC-LLVKDONJSA-N -1 0 441.270 5.706 1 5 IKBFRM O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(Cl)cc2Cl)cc1 ZINC000040934246 563112384 /nfs/dbraw/zinc/11/23/84/563112384.db2.gz FFPDIUXOMBIOKQ-UHFFFAOYSA-N -1 0 431.275 6.129 1 5 IKBFRM Cc1ccc(S(=O)(=O)[N-]c2sccc2-c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000043122261 563118974 /nfs/dbraw/zinc/11/89/74/563118974.db2.gz TVXVTMKBUKGGGK-UHFFFAOYSA-N -1 0 431.520 5.042 1 5 IKBFRM CCCCn1c(=O)c2ccccc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(C)c21 ZINC000071318374 563162111 /nfs/dbraw/zinc/16/21/11/563162111.db2.gz SRAIOLFXWVOFGL-UHFFFAOYSA-N -1 0 431.376 5.575 1 5 IKBFRM O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@@H]2c1ccccc1 ZINC000096929726 563198632 /nfs/dbraw/zinc/19/86/32/563198632.db2.gz JIVFJOAWORQNFX-JOCHJYFZSA-N -1 0 427.435 5.289 1 5 IKBFRM O=C([O-])/C(=C/c1cc(OCc2ccsc2)ccc1[N+](=O)[O-])c1c(F)cccc1Cl ZINC000013780359 563006427 /nfs/dbraw/zinc/00/64/27/563006427.db2.gz DNLGCYZTLHCGGJ-OQLLNIDSSA-N -1 0 433.844 5.653 1 5 IKBFRM C=C1N=C(C)C(C(=O)[O-])[C@@H](c2ccc([N+](=O)[O-])cc2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028568007 563058455 /nfs/dbraw/zinc/05/84/55/563058455.db2.gz ACGHEWAAABJPII-MWNHXOQESA-N -1 0 434.448 5.011 1 5 IKBFRM Cc1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2ccc(Cl)cc2Cl)c1[O-] ZINC000029234122 563077027 /nfs/dbraw/zinc/07/70/27/563077027.db2.gz GOLOFVSBTKJMKL-UHFFFAOYSA-N -1 0 445.258 5.399 1 5 IKBFRM CC(C)c1c(Nc2ccccc2)cc2c(c1[N+](=O)[O-])C[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)[O-])C2 ZINC000040863080 563108511 /nfs/dbraw/zinc/10/85/11/563108511.db2.gz LVTHWMRANIRNGD-LPPUWEFUSA-N -1 0 436.552 6.458 1 5 IKBFRM CCCCn1c(=O)c2cc(OC)ccc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc21 ZINC000071329073 563162298 /nfs/dbraw/zinc/16/22/98/563162298.db2.gz KQEXNWRKGSBISM-UHFFFAOYSA-N -1 0 447.375 5.276 1 5 IKBFRM O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1[N-]c1ncc(C(F)(F)F)cc1Cl ZINC000098081896 563200415 /nfs/dbraw/zinc/20/04/15/563200415.db2.gz DZBDRIXEAPQRRU-UHFFFAOYSA-N -1 0 430.648 5.333 1 5 IKBFRM CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000028895923 563068818 /nfs/dbraw/zinc/06/88/18/563068818.db2.gz QQVXAQAVLCWILE-HPWKXKAUSA-N -1 0 436.552 6.771 1 5 IKBFRM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(C(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000029229426 563076905 /nfs/dbraw/zinc/07/69/05/563076905.db2.gz MDRHNXCNMJSMNM-UHFFFAOYSA-N -1 0 431.231 5.091 1 5 IKBFRM Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1[O-] ZINC000029229632 563076929 /nfs/dbraw/zinc/07/69/29/563076929.db2.gz BEAFOHJRRGKHOY-UHFFFAOYSA-N -1 0 445.258 5.399 1 5 IKBFRM Cc1c(Cl)c([N+](=O)[O-])c([N-]c2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1Cl ZINC000031501472 563083455 /nfs/dbraw/zinc/08/34/55/563083455.db2.gz HVKFXNNAXMMKBC-UHFFFAOYSA-N -1 0 445.568 5.929 1 5 IKBFRM O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(F)c(C(F)(F)F)c2)cc1 ZINC000040933190 563112144 /nfs/dbraw/zinc/11/21/44/563112144.db2.gz CSRZRCNFMIIJLS-UHFFFAOYSA-N -1 0 448.372 5.980 1 5 IKBFRM CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1C(=O)[O-] ZINC000071319301 563162273 /nfs/dbraw/zinc/16/22/73/563162273.db2.gz BYMBJFJNIHBIJQ-KRWDZBQOSA-N -1 0 442.792 5.323 1 5 IKBFRM CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1C(=O)[O-] ZINC000071319302 563162276 /nfs/dbraw/zinc/16/22/76/563162276.db2.gz BYMBJFJNIHBIJQ-QGZVFWFLSA-N -1 0 442.792 5.323 1 5 IKBFRM COc1cc2c(=O)c3c(O)c(CC=C(C)C)c([O-])c(CC=C(C)C)c3oc2c(O)c1OC ZINC000014641747 560223505 /nfs/dbraw/zinc/22/35/05/560223505.db2.gz FETHZVLRSQGKTP-UHFFFAOYSA-N -1 0 440.492 5.098 1 5 biogenic,in-vitro IKBFRM C[C@H](OC(=O)c1c(Cl)cccc1Cl)c1cccc2nc3c(cccc3C(=O)[O-])nc21 ZINC000029465926 563080295 /nfs/dbraw/zinc/08/02/95/563080295.db2.gz WVFGSENTGYUUIC-NSHDSACASA-N -1 0 441.270 5.706 1 5 IKBFRM O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncc(Cl)cc1Cl ZINC000039299067 563099094 /nfs/dbraw/zinc/09/90/94/563099094.db2.gz FJHMXGWJATXNEG-UHFFFAOYSA-N -1 0 431.541 5.621 1 5 IKBFRM O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(CCc3ccccc3)[nH]nc1N2 ZINC000064539739 563155054 /nfs/dbraw/zinc/15/50/54/563155054.db2.gz DWHHXNAQSCWNBY-UHFFFAOYSA-N -1 0 443.894 5.983 1 5 IKBFRM O=C([O-])c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc21 ZINC000066102247 563158482 /nfs/dbraw/zinc/15/84/82/563158482.db2.gz UXZATHOFDZQOMY-UHFFFAOYSA-N -1 0 439.397 5.213 1 5 in-vitro IKBFRM CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)[O-] ZINC000096924212 563198003 /nfs/dbraw/zinc/19/80/03/563198003.db2.gz ZJNYLAVSGJXSHG-UHFFFAOYSA-N -1 0 425.466 5.076 1 5 IKBFRM C=C1N=C(C)C(C(=O)[O-])[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC/C=C/c1ccccc1 ZINC000028569480 563058953 /nfs/dbraw/zinc/05/89/53/563058953.db2.gz ZZLTYWIQWSLERQ-QWVUPUSSSA-N -1 0 434.448 5.011 1 5 IKBFRM O=C(Nc1ccc(Sc2ccc(Cl)cc2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000029217016 563076716 /nfs/dbraw/zinc/07/67/16/563076716.db2.gz AMNPPNGGXAFVMF-UHFFFAOYSA-N -1 0 435.288 6.011 1 5 IKBFRM O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncccc1C(F)(F)F ZINC000031458327 563083350 /nfs/dbraw/zinc/08/33/50/563083350.db2.gz NJKLNLZJYFVDLF-UHFFFAOYSA-N -1 0 430.648 5.333 1 5 IKBFRM O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1 ZINC000040933948 563112274 /nfs/dbraw/zinc/11/22/74/563112274.db2.gz GWKARODGJMADCF-UHFFFAOYSA-N -1 0 431.275 6.129 1 5 IKBFRM CCN(Cc1ccccc1)C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)[O-] ZINC000096924217 563198022 /nfs/dbraw/zinc/19/80/22/563198022.db2.gz ZXVOYQJINPYCKH-UHFFFAOYSA-N -1 0 425.466 5.076 1 5 IKBFRM O=C([O-])c1cc(Oc2ncccc2[N+](=O)[O-])ccc1NC(=O)c1ccc(Cl)cc1Cl ZINC000012358152 562981506 /nfs/dbraw/zinc/98/15/06/562981506.db2.gz LUAJITCMKXDEFM-UHFFFAOYSA-N -1 0 448.218 5.039 1 5 IKBFRM CCCCc1nc2c(cccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000028368023 563053664 /nfs/dbraw/zinc/05/36/64/563053664.db2.gz GMQBIBAQGGZIHR-UHFFFAOYSA-N -1 0 429.476 5.701 1 5 IKBFRM C=C1N=C(C)C(C(=O)[O-])[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC/C=C/c1ccccc1 ZINC000028569481 563058911 /nfs/dbraw/zinc/05/89/11/563058911.db2.gz ZZLTYWIQWSLERQ-IYNXWWQISA-N -1 0 434.448 5.011 1 5 IKBFRM O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1 ZINC000040933675 563112230 /nfs/dbraw/zinc/11/22/30/563112230.db2.gz DDXROLRGAXHDBD-UHFFFAOYSA-N -1 0 445.302 6.519 1 5 IKBFRM Cc1csc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1-c1nc2ccccc2s1 ZINC000043073514 563118184 /nfs/dbraw/zinc/11/81/84/563118184.db2.gz BSMLWIGEXXNHOZ-UHFFFAOYSA-N -1 0 445.547 5.351 1 5 IKBFRM O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])c([O-])cc1Cl ZINC000095582033 563187758 /nfs/dbraw/zinc/18/77/58/563187758.db2.gz GLWDSTYVWPTHEW-UHFFFAOYSA-N -1 0 425.853 5.483 1 5 IKBFRM O=C([O-])c1cc(Oc2ccc([N+](=O)[O-])cn2)ccc1NC(=O)c1ccc(Cl)cc1Cl ZINC000012358151 562981507 /nfs/dbraw/zinc/98/15/07/562981507.db2.gz JKJGCVQLCJSSRW-UHFFFAOYSA-N -1 0 448.218 5.039 1 5 IKBFRM CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000028895918 563068862 /nfs/dbraw/zinc/06/88/62/563068862.db2.gz XJXCCTZFWLGGBU-HPWKXKAUSA-N -1 0 436.552 6.771 1 5 IKBFRM O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000029219279 563076819 /nfs/dbraw/zinc/07/68/19/563076819.db2.gz QNVPRJWYMMEFRV-UHFFFAOYSA-N -1 0 431.231 5.091 1 5 IKBFRM Cc1csc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1-c1nc2ccccc2s1 ZINC000043013543 563116667 /nfs/dbraw/zinc/11/66/67/563116667.db2.gz QWWWQGYXXHPFLG-UHFFFAOYSA-N -1 0 431.520 5.042 1 5 IKBFRM Cn1ccc2ccc(-c3ccc4c(c3)oc3cc(=O)ccc-3c4-c3ccccc3C(=O)[O-])cc21 ZINC000084672159 563175449 /nfs/dbraw/zinc/17/54/49/563175449.db2.gz WTVWACPZNLRQAO-UHFFFAOYSA-N -1 0 445.474 6.422 1 5 IKBFRM