smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000008763678 569474394 /nfs/dbraw/zinc/47/43/94/569474394.db2.gz KOBVYOOJDQINFH-SLEUVZQESA-N 0 2 431.417 2.925 50 5 IFBALN O=[N+]([O-])c1cccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1 ZINC000008763677 569474398 /nfs/dbraw/zinc/47/43/98/569474398.db2.gz WXAQPJPABGAKLU-HUBLWGQQSA-N 0 2 431.417 2.925 50 5 IFBALN CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000009128526 569505453 /nfs/dbraw/zinc/50/54/53/569505453.db2.gz AUPSIKJSKYGKTF-UHFFFAOYSA-N 0 2 427.504 2.735 50 5 IFBALN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1 ZINC000009491922 569540438 /nfs/dbraw/zinc/54/04/38/569540438.db2.gz KBGAPHSMRQXZHK-UHFFFAOYSA-N 0 2 439.515 2.879 50 5 IFBALN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)s1 ZINC000020762396 527136734 /nfs/dbraw/zinc/13/67/34/527136734.db2.gz NXIZSYQGFCJTKM-UHFFFAOYSA-N 0 2 444.450 2.648 50 5 IFBALN COc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C)cc3NC(C)=O)cc2)c([N+](=O)[O-])c1 ZINC000032833612 556417641 /nfs/dbraw/zinc/41/76/41/556417641.db2.gz ONTPWHHWZWKGKV-UHFFFAOYSA-N 0 2 445.457 2.857 50 5 IFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000000651258 557125186 /nfs/dbraw/zinc/12/51/86/557125186.db2.gz XLQPKSZNZNBRJW-UHFFFAOYSA-N 0 2 425.488 2.570 50 5 IFBALN O=[N+]([O-])c1cccc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1 ZINC000103159714 557427697 /nfs/dbraw/zinc/42/76/97/557427697.db2.gz WXAQPJPABGAKLU-YWPYICTPSA-N 0 2 431.417 2.925 50 5 IFBALN O=[N+]([O-])c1cccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1 ZINC000103159710 557427801 /nfs/dbraw/zinc/42/78/01/557427801.db2.gz WXAQPJPABGAKLU-SLEUVZQESA-N 0 2 431.417 2.925 50 5 IFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1 ZINC000009714653 562975902 /nfs/dbraw/zinc/97/59/02/562975902.db2.gz FQUABALOUAUEFW-UHFFFAOYSA-N 0 2 441.469 2.689 50 5 IFBALN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001813038 569583544 /nfs/dbraw/zinc/58/35/44/569583544.db2.gz ZLAWIQAEKBWOAN-UHFFFAOYSA-N 0 2 434.455 2.870 50 5 IFBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cn2)cc1Br ZINC000095397962 569584246 /nfs/dbraw/zinc/58/42/46/569584246.db2.gz XUJXLIPRTZLOSF-UHFFFAOYSA-N 0 2 441.307 3.543 50 5 IFBALN CCNC(=O)COc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2F)c1 ZINC000225554207 569404246 /nfs/dbraw/zinc/40/42/46/569404246.db2.gz PPGHMJGAEZRKDC-UHFFFAOYSA-N 0 2 431.829 2.703 50 5 IFBALN COc1ccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl ZINC000040115987 569489246 /nfs/dbraw/zinc/48/92/46/569489246.db2.gz KYJCTWBQYVEGRF-RISCZKNCSA-N 0 2 425.850 2.753 50 5 IFBALN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)s1 ZINC000020762345 527137436 /nfs/dbraw/zinc/13/74/36/527137436.db2.gz PXHYMMQAUWOCMS-UHFFFAOYSA-N 0 2 444.450 2.648 50 5 IFBALN CCOC(=O)N1CCN([C@@H](c2ccc([N+](=O)[O-])cc2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000023157645 557030658 /nfs/dbraw/zinc/03/06/58/557030658.db2.gz BCEZJYVRTFILGJ-HNNXBMFYSA-N 0 2 446.489 2.577 50 5 IFBALN COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000013140962 569311505 /nfs/dbraw/zinc/31/15/05/569311505.db2.gz LCAFXVPLMILNCJ-UHFFFAOYSA-N 0 2 445.247 2.953 50 5 IFBALN COc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1[N+](=O)[O-] ZINC000002731310 569419354 /nfs/dbraw/zinc/41/93/54/569419354.db2.gz ZMXGVSYWYUHQLV-UHFFFAOYSA-N 0 2 426.462 2.883 50 5 IFBALN O=[N+]([O-])c1ccc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000008763679 569474534 /nfs/dbraw/zinc/47/45/34/569474534.db2.gz KOBVYOOJDQINFH-YWPYICTPSA-N 0 2 431.417 2.925 50 5 IFBALN O=C(c1cnn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1)c1cc(F)ccc1O ZINC000009589227 569549949 /nfs/dbraw/zinc/54/99/49/569549949.db2.gz AAAISFJUTWCNBS-UHFFFAOYSA-N 0 2 425.781 2.757 50 5 IFBALN CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)nn1 ZINC000009650625 569556485 /nfs/dbraw/zinc/55/64/85/569556485.db2.gz MESFJAFSBBTLLZ-UHFFFAOYSA-N 0 2 448.482 2.646 50 5 IFBALN O=[N+]([O-])c1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000170623513 569148285 /nfs/dbraw/zinc/14/82/85/569148285.db2.gz KOBVYOOJDQINFH-HUBLWGQQSA-N 0 2 431.417 2.925 50 5 IFBALN COc1ccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl ZINC000040115994 569489242 /nfs/dbraw/zinc/48/92/42/569489242.db2.gz KYJCTWBQYVEGRF-SMDDNHRTSA-N 0 2 425.850 2.753 50 5 IFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)no1 ZINC000009730590 569297819 /nfs/dbraw/zinc/29/78/19/569297819.db2.gz PDZGDPJIRONEMV-UHFFFAOYSA-N 0 2 432.414 2.710 50 5 IFBALN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000009183616 569509897 /nfs/dbraw/zinc/50/98/97/569509897.db2.gz WJYPVJMOLXCIGK-UHFFFAOYSA-N 0 2 433.398 2.955 50 5 IFBALN CCN(CC)S(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3O)cn2)c([N+](=O)[O-])c1 ZINC000009630411 569553653 /nfs/dbraw/zinc/55/36/53/569553653.db2.gz ZIMXKBYJZRRUBY-UHFFFAOYSA-N 0 2 444.469 2.748 50 5 IFBALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1cnn(C)c1 ZINC000024585734 557476062 /nfs/dbraw/zinc/47/60/62/557476062.db2.gz SECRMBQCHBGZIX-UHFFFAOYSA-N 0 2 431.474 2.774 50 5 IFBALN COc1cc(S(=O)(=O)Nc2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-] ZINC000089502517 568927747 /nfs/dbraw/zinc/92/77/47/568927747.db2.gz NWPTYWJUHFZNNF-UHFFFAOYSA-N 0 2 446.441 2.874 50 5 IFBALN O=C(NCc1cccnc1-n1cc[nH+]c1)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-] ZINC000241135477 569197787 /nfs/dbraw/zinc/19/77/87/569197787.db2.gz JPPUOIVXJXOHOB-UHFFFAOYSA-N 0 2 439.819 2.650 50 5 IFBALN Cc1cc2c(nc(C)n(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)c2=O)s1 ZINC000002778550 569420747 /nfs/dbraw/zinc/42/07/47/569420747.db2.gz JIZOJZXWUIUAKS-UHFFFAOYSA-N 0 2 442.457 2.822 50 5 IFBALN COc1ccc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl ZINC000040115992 569489238 /nfs/dbraw/zinc/48/92/38/569489238.db2.gz KYJCTWBQYVEGRF-BXUZGUMPSA-N 0 2 425.850 2.753 50 5 IFBALN COc1ccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000040143693 569491965 /nfs/dbraw/zinc/49/19/65/569491965.db2.gz MXSYWDIZOJGYQA-KGLIPLIRSA-N 0 2 425.850 2.753 50 5 IFBALN COC(=O)Cn1cc(S(=O)(=O)Nc2cccc(C(C)=O)c2)c2cc([N+](=O)[O-])ccc21 ZINC000020558034 523401115 /nfs/dbraw/zinc/40/11/15/523401115.db2.gz IHBYNUFURHTYPS-UHFFFAOYSA-N 0 2 431.426 2.726 50 5 IFBALN CN1CCN(c2cc(C(=O)c3cc(F)ccc3O)cn3c(=O)c4ccccc4nc23)CC1 ZINC000012782705 523924177 /nfs/dbraw/zinc/92/41/77/523924177.db2.gz ZTADCONYJLUTRM-UHFFFAOYSA-N 0 2 432.455 2.675 50 5 IFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1 ZINC000009714613 562975828 /nfs/dbraw/zinc/97/58/28/562975828.db2.gz DOIXBQBOOPTWOD-UHFFFAOYSA-N 0 2 441.469 2.689 50 5 IFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)no1 ZINC000003310248 569445414 /nfs/dbraw/zinc/44/54/14/569445414.db2.gz WXLROWKSFLGKBE-UHFFFAOYSA-N 0 2 447.385 2.853 50 5 IFBALN COc1ccc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl ZINC000040115989 569489262 /nfs/dbraw/zinc/48/92/62/569489262.db2.gz KYJCTWBQYVEGRF-FZMZJTMJSA-N 0 2 425.850 2.753 50 5 IFBALN COc1ccc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000040143696 569491951 /nfs/dbraw/zinc/49/19/51/569491951.db2.gz MXSYWDIZOJGYQA-KBPBESRZSA-N 0 2 425.850 2.753 50 5 IFBALN O=C1C[C@@H](c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])nc2N1 ZINC000009242586 569514698 /nfs/dbraw/zinc/51/46/98/569514698.db2.gz PAYYTZDDSKYOJI-ZDUSSCGKSA-N 0 2 448.848 2.572 50 5 IFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)no1 ZINC000011027044 556441703 /nfs/dbraw/zinc/44/17/03/556441703.db2.gz SREVVUWMJGFHBX-UHFFFAOYSA-N 0 2 447.385 2.853 50 5 IFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002060666 562925680 /nfs/dbraw/zinc/92/56/80/562925680.db2.gz MOUDUBBAPNUGPP-UHFFFAOYSA-N 0 2 440.484 2.653 50 5 IFBALN Nc1ncnc2[nH]c(Sc3c4nsnc4c(Br)cc3[N+](=O)[O-])nc21 ZINC000002827391 562930269 /nfs/dbraw/zinc/93/02/69/562930269.db2.gz GPWGAAGSSUVVQS-UHFFFAOYSA-N 0 2 425.253 2.762 50 5 IFBALN O=[N+]([O-])c1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000001805999 568908543 /nfs/dbraw/zinc/90/85/43/568908543.db2.gz KOBVYOOJDQINFH-ZOWXZIJZSA-N 0 2 431.417 2.925 50 5 IFBALN CCCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)Oc1cccc([N+](=O)[O-])c1 ZINC000095445402 569367204 /nfs/dbraw/zinc/36/72/04/569367204.db2.gz UGQOHWFFKKGUPU-UHFFFAOYSA-N 0 2 430.460 2.523 50 5 IFBALN COC(=O)c1cc(NC(=O)c2cc(Br)c([N+](=O)[O-])[nH]2)cc(C(=O)OC)c1 ZINC000040119382 569489396 /nfs/dbraw/zinc/48/93/96/569489396.db2.gz SMKWYSCEGMYQMD-UHFFFAOYSA-N 0 2 426.179 2.511 50 5 IFBALN O=[N+]([O-])c1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2ccccc2)ccc1O ZINC000035570616 526797155 /nfs/dbraw/zinc/79/71/55/526797155.db2.gz HRSWXPBHQXZLBK-GRDNDAEWSA-N 0 2 441.387 2.569 50 5 IFBALN O=[N+]([O-])c1cc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2ccccc2)ccc1O ZINC000035570621 526797308 /nfs/dbraw/zinc/79/73/08/526797308.db2.gz HRSWXPBHQXZLBK-JJRVBVJISA-N 0 2 441.387 2.569 50 5 IFBALN CCOC(=O)N1CCN([C@H](c2ccc([N+](=O)[O-])cc2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000023157648 557030667 /nfs/dbraw/zinc/03/06/67/557030667.db2.gz BCEZJYVRTFILGJ-OAHLLOKOSA-N 0 2 446.489 2.577 50 5 IFBALN CCOc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101802417 557299079 /nfs/dbraw/zinc/29/90/79/557299079.db2.gz DVMWDHPFBBNXPP-UHFFFAOYSA-N 0 2 448.439 2.880 50 5 IFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)no1 ZINC000001916544 562925455 /nfs/dbraw/zinc/92/54/55/562925455.db2.gz XATMZHKEFNYSTQ-UHFFFAOYSA-N 0 2 432.414 2.710 50 5 IFBALN Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1 ZINC000009402789 562970029 /nfs/dbraw/zinc/97/00/29/562970029.db2.gz MXSRHPOFRGFGCC-UHFFFAOYSA-N 0 2 439.515 2.879 50 5 IFBALN Cc1cc(NS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCCO3)ccc1N1CCCC1=O ZINC000032895577 556515147 /nfs/dbraw/zinc/51/51/47/556515147.db2.gz KFGWJANDCWJGLB-UHFFFAOYSA-N 0 2 447.469 2.992 50 5 IFBALN COC(=O)c1ccc(/C=C2\SC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000015745918 556547857 /nfs/dbraw/zinc/54/78/57/556547857.db2.gz KOJLOKDFMAAIFX-GDNBJRDFSA-N 0 2 427.394 2.763 50 5 IFBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000009849502 562977444 /nfs/dbraw/zinc/97/74/44/562977444.db2.gz GNWKOVFWGMAISR-UHFFFAOYSA-N 0 2 440.484 2.653 50 5 IFBALN Cc1oc(C(=O)Nc2cc(C(F)(F)F)ncc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000253431983 569268571 /nfs/dbraw/zinc/26/85/71/569268571.db2.gz ILBZNFWHPFDDBI-UHFFFAOYSA-N 0 2 448.379 2.947 50 5 IFBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)cc(Br)c2O)[nH]1 ZINC000004020859 569458207 /nfs/dbraw/zinc/45/82/07/569458207.db2.gz UHYWUZDDWSTLIS-OWOJBTEDSA-N 0 2 433.012 2.785 50 5 IFBALN COc1ccc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000040143698 569491972 /nfs/dbraw/zinc/49/19/72/569491972.db2.gz MXSYWDIZOJGYQA-ZIAGYGMSSA-N 0 2 425.850 2.753 50 5 IFBALN O=C1C[C@H](c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])nc2N1 ZINC000009193009 569510857 /nfs/dbraw/zinc/51/08/57/569510857.db2.gz PAYYTZDDSKYOJI-CYBMUJFWSA-N 0 2 448.848 2.572 50 5 IFBALN COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c2cc([N+](=O)[O-])ccc21 ZINC000020558000 523402565 /nfs/dbraw/zinc/40/25/65/523402565.db2.gz YWUFZQWAGJTFAV-UHFFFAOYSA-N 0 2 431.426 2.726 50 5 IFBALN CCOC(=O)COc1c(Cl)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Cl ZINC000013943447 556974585 /nfs/dbraw/zinc/97/45/85/556974585.db2.gz CNZSWVUFKCTLKL-ONEGZZNKSA-N 0 2 430.200 2.803 50 5 IFBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)nc(C)n1 ZINC000003291796 562933806 /nfs/dbraw/zinc/93/38/06/562933806.db2.gz KLVHTCPJMRDZKJ-UHFFFAOYSA-N 0 2 441.469 2.984 50 5 IFBALN Cc1sc2nc(C)n(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c(=O)c2c1C ZINC000002779560 569420775 /nfs/dbraw/zinc/42/07/75/569420775.db2.gz LNFBSKMEURGLNO-UHFFFAOYSA-N 0 2 428.430 2.513 50 5 IFBALN Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1cccc(OC(F)(F)C(F)F)c1 ZINC000001424292 568793551 /nfs/dbraw/zinc/79/35/51/568793551.db2.gz VWDFXFNKIYWRNP-UHFFFAOYSA-N 0 2 434.302 2.903 50 5 IFBALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)ncn1 ZINC000001772160 568906187 /nfs/dbraw/zinc/90/61/87/568906187.db2.gz ALMMLHQBVAKBLC-UHFFFAOYSA-N 0 2 435.443 2.508 50 5 IFBALN CCCc1cc2c(nc(C)n(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c2=O)s1 ZINC000002780764 569421049 /nfs/dbraw/zinc/42/10/49/569421049.db2.gz YZQWWIXCSPBUHO-UHFFFAOYSA-N 0 2 442.457 2.849 50 5 IFBALN O=[N+]([O-])c1cc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)ccc1O ZINC000035958831 526797574 /nfs/dbraw/zinc/79/75/74/526797574.db2.gz HRSWXPBHQXZLBK-VBQJREDUSA-N 0 2 441.387 2.569 50 5 IFBALN CCOC(=O)COc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000030840522 563083143 /nfs/dbraw/zinc/08/31/43/563083143.db2.gz GKTPRSDDXINVGQ-HYXAFXHYSA-N 0 2 440.206 2.671 50 5 IFBALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1[N+](=O)[O-] ZINC000016099243 556582994 /nfs/dbraw/zinc/58/29/94/556582994.db2.gz HKSANMDQZUDAEW-UHFFFAOYSA-N 0 2 429.458 2.948 50 5 IFBALN CSc1nc(O)c(C(c2cccc([N+](=O)[O-])c2)c2c(=O)nc(SC)[nH]c2O)c(=O)[nH]1 ZINC000013497049 556588571 /nfs/dbraw/zinc/58/85/71/556588571.db2.gz XHGGYZWDQCMTBG-UHFFFAOYSA-N 0 2 449.470 2.621 50 5 IFBALN CCOc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000101802432 557299230 /nfs/dbraw/zinc/29/92/30/557299230.db2.gz ALHGDRYZIRVZDF-UHFFFAOYSA-N 0 2 448.439 2.880 50 5 IFBALN O=[N+]([O-])c1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)ccc1O ZINC000011691799 557385147 /nfs/dbraw/zinc/38/51/47/557385147.db2.gz HRSWXPBHQXZLBK-ZQIUZPCESA-N 0 2 441.387 2.569 50 5 IFBALN O=[N+]([O-])c1cccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1 ZINC000001805998 568908571 /nfs/dbraw/zinc/90/85/71/568908571.db2.gz WXAQPJPABGAKLU-ZOWXZIJZSA-N 0 2 431.417 2.925 50 5 IFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000002848520 569423384 /nfs/dbraw/zinc/42/33/84/569423384.db2.gz IWCSVTVSIAWDRI-UHFFFAOYSA-N 0 2 439.515 2.960 50 5 IFBALN COc1ccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000040143700 569491933 /nfs/dbraw/zinc/49/19/33/569491933.db2.gz MXSYWDIZOJGYQA-UONOGXRCSA-N 0 2 425.850 2.753 50 5 IFBALN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001738946 569584140 /nfs/dbraw/zinc/58/41/40/569584140.db2.gz VELBFODVLDAYFY-UHFFFAOYSA-N 0 2 430.423 2.653 50 5 IFBALN