smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc21 ZINC000008834313 571122990 /nfs/dbraw/zinc/12/29/90/571122990.db2.gz VJRUSEYARMYKSN-UHFFFAOYSA-N -1 1 422.390 3.766 40 5 HHBBMM Cc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1 ZINC000408609278 557532482 /nfs/dbraw/zinc/53/24/82/557532482.db2.gz QUDVOIBTSFHOHO-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000004645045 558957112 /nfs/dbraw/zinc/95/71/12/558957112.db2.gz XNFKGSMEKKUZQJ-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1)N1CCCCCC1 ZINC000408584925 559220148 /nfs/dbraw/zinc/22/01/48/559220148.db2.gz WQOKGNIRZMSJFF-UHFFFAOYSA-N -1 1 418.475 3.804 40 5 HHBBMM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000046869035 560878598 /nfs/dbraw/zinc/87/85/98/560878598.db2.gz LQRNWNFOQNTBSQ-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM CCN(CC)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000408562167 559218584 /nfs/dbraw/zinc/21/85/84/559218584.db2.gz NRHNYQLNERNWSQ-UHFFFAOYSA-N -1 1 406.464 3.578 40 5 HHBBMM Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)NC1CCCCC1 ZINC000408550135 559217127 /nfs/dbraw/zinc/21/71/27/559217127.db2.gz BTUOHEZFGJBVCR-UHFFFAOYSA-N -1 1 417.487 3.767 40 5 HHBBMM Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000010335529 569343915 /nfs/dbraw/zinc/34/39/15/569343915.db2.gz SAZUWSVWDLDAAV-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1 ZINC000408562500 559218331 /nfs/dbraw/zinc/21/83/31/559218331.db2.gz QIILDSQEBDWWPL-UHFFFAOYSA-N -1 1 418.475 3.722 40 5 HHBBMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2)c1 ZINC000408619718 559221605 /nfs/dbraw/zinc/22/16/05/559221605.db2.gz IRBVLJRHFAQQHC-UHFFFAOYSA-N -1 1 417.487 3.639 40 5 HHBBMM Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(=O)N1CCCCC1 ZINC000408619026 557535795 /nfs/dbraw/zinc/53/57/95/557535795.db2.gz HPJBZVZHQVQHID-UHFFFAOYSA-N -1 1 417.487 3.639 40 5 HHBBMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225708821 568779382 /nfs/dbraw/zinc/77/93/82/568779382.db2.gz PGAPPMFMWJFJDR-UHFFFAOYSA-N -1 1 407.473 3.661 40 5 HHBBMM Cc1nn(C(=O)c2ccccc2[O-])c2c1[C@H](c1ccc([N+](=O)[O-])cc1)SC(=N)N2 ZINC000006483950 569059467 /nfs/dbraw/zinc/05/94/67/569059467.db2.gz RVAHGYUSMDBODJ-INIZCTEOSA-N -1 1 409.427 3.677 40 5 HHBBMM CSc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1NC(=O)C(C)C ZINC000224705108 569284110 /nfs/dbraw/zinc/28/41/10/569284110.db2.gz LCXZKZKTZOBXGD-UHFFFAOYSA-N -1 1 409.489 3.712 40 5 HHBBMM O=C(CN1C(=O)SC(=Cc2ccc([O-])c(Cl)c2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000409364952 560715319 /nfs/dbraw/zinc/71/53/19/560715319.db2.gz WVVMLONSRBNFKT-LZYBPNLTSA-N -1 1 418.814 3.873 40 5 HHBBMM O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)ccc21 ZINC000028206637 569350066 /nfs/dbraw/zinc/35/00/66/569350066.db2.gz VJLONMQCTNDOFJ-UHFFFAOYSA-N -1 1 423.450 3.599 40 5 HHBBMM Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000010314799 569395539 /nfs/dbraw/zinc/39/55/39/569395539.db2.gz DKBJUZIVHUHVCE-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000010314578 569395547 /nfs/dbraw/zinc/39/55/47/569395547.db2.gz CUIZNDNSFZUJKE-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM O=c1[nH]c(C=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)nc([O-])c1[N+](=O)[O-] ZINC000409345243 560714663 /nfs/dbraw/zinc/71/46/63/560714663.db2.gz KKBACXNEVUCXQZ-UTCJRWHESA-N -1 1 404.722 3.788 40 5 HHBBMM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223921559 569032633 /nfs/dbraw/zinc/03/26/33/569032633.db2.gz RBRXUAQCMPEEHK-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000013551645 558842766 /nfs/dbraw/zinc/84/27/66/558842766.db2.gz BETXQROPAUMXBT-YVLHZVERSA-N -1 1 400.412 3.896 40 5 HHBBMM CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)ccc1OCC ZINC000408588013 559219989 /nfs/dbraw/zinc/21/99/89/559219989.db2.gz VWKWWFRCKDSKEV-UHFFFAOYSA-N -1 1 423.447 3.671 40 5 HHBBMM O=[N+]([O-])c1ccc(-c2cc(O)cc(Sc3nnnn3-c3ccccc3)c2[O-])cc1 ZINC000002785139 568808383 /nfs/dbraw/zinc/80/83/83/568808383.db2.gz WNNFXJJAXRELPL-UHFFFAOYSA-N -1 1 407.411 3.800 40 5 HHBBMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000059514357 568958221 /nfs/dbraw/zinc/95/82/21/568958221.db2.gz REJQBSCAMBAKKJ-MHWRWJLKSA-N -1 1 414.395 3.537 40 5 HHBBMM Cc1c([N-]S(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cccc1[N+](=O)[O-] ZINC000408561205 559218564 /nfs/dbraw/zinc/21/85/64/559218564.db2.gz HDJVBZBAMKMVGD-UHFFFAOYSA-N -1 1 418.475 3.722 40 5 HHBBMM Cc1c(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)cccc1[N+](=O)[O-] ZINC000223921715 569032561 /nfs/dbraw/zinc/03/25/61/569032561.db2.gz JDVHWNOGRFUPRZ-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000113833583 569392925 /nfs/dbraw/zinc/39/29/25/569392925.db2.gz JOXALPMEAAOTHZ-LICLKQGHSA-N -1 1 400.412 3.896 40 5 HHBBMM Cc1c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000009903519 569342585 /nfs/dbraw/zinc/34/25/85/569342585.db2.gz UIPZOAHSEUXNEH-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)[O-])n1 ZINC000408631130 559222326 /nfs/dbraw/zinc/22/23/26/559222326.db2.gz FDHXWFXZCSVZDO-GHXNOFRVSA-N -1 1 422.806 3.853 40 5 HHBBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)N1 ZINC000001102958 568770172 /nfs/dbraw/zinc/77/01/72/568770172.db2.gz QVGPSUJURXHSFD-VGOFMYFVSA-N -1 1 408.197 3.661 40 5 HHBBMM Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000009903911 569342577 /nfs/dbraw/zinc/34/25/77/569342577.db2.gz SDEVZNKPZIPHKH-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)N1 ZINC000409042298 559239254 /nfs/dbraw/zinc/23/92/54/559239254.db2.gz MEWFGMLLGJOGLD-VGOFMYFVSA-N -1 1 408.197 3.661 40 5 HHBBMM Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000226353946 559273610 /nfs/dbraw/zinc/27/36/10/559273610.db2.gz XXUDRENCOWTAHL-UHFFFAOYSA-N -1 1 402.384 3.662 40 5 HHBBMM Cc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1-c1ccc(C(=O)[O-])o1 ZINC000226353765 568861968 /nfs/dbraw/zinc/86/19/68/568861968.db2.gz VDOCQMYOEWUTIL-UHFFFAOYSA-N -1 1 402.384 3.662 40 5 HHBBMM COc1ccc(Br)cc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1Cl ZINC000224730701 569286320 /nfs/dbraw/zinc/28/63/20/569286320.db2.gz XNYWQYVCZKGHIE-UHFFFAOYSA-N -1 1 421.656 3.820 40 5 HHBBMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C(C)C)cc1[N+](=O)[O-] ZINC000225147462 569364358 /nfs/dbraw/zinc/36/43/58/569364358.db2.gz OLSPDLBSUCKSET-UHFFFAOYSA-N -1 1 407.473 3.661 40 5 HHBBMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1 ZINC000000851580 568711904 /nfs/dbraw/zinc/71/19/04/568711904.db2.gz VLJNMQCYOWASTJ-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1ccc(C(=O)[O-])o1 ZINC000226353937 568857978 /nfs/dbraw/zinc/85/79/78/568857978.db2.gz BSEVCYBAMRNAIJ-UHFFFAOYSA-N -1 1 402.384 3.662 40 5 HHBBMM O=C([O-])C(=Cc1cc([N+](=O)[O-])ccc1O)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633739 559222603 /nfs/dbraw/zinc/22/26/03/559222603.db2.gz LWKVYDXBLNHCNS-ZSOIEALJSA-N -1 1 418.818 3.957 40 5 HHBBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000005184703 559289539 /nfs/dbraw/zinc/28/95/39/559289539.db2.gz NRSXNTPPOCOIFI-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000004716823 560610951 /nfs/dbraw/zinc/61/09/51/560610951.db2.gz AFTZVMNBTQGQMZ-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM Cc1c([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cccc1[N+](=O)[O-] ZINC000225708895 568779320 /nfs/dbraw/zinc/77/93/20/568779320.db2.gz OCWKGZGYSGUMQC-UHFFFAOYSA-N -1 1 407.473 3.661 40 5 HHBBMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1 ZINC000005003133 559226456 /nfs/dbraw/zinc/22/64/56/559226456.db2.gz UKRLTVZQTAIGCF-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1 ZINC000015009259 560779488 /nfs/dbraw/zinc/77/94/88/560779488.db2.gz LRPPXDOFZGENPZ-PKNBQFBNSA-N -1 1 409.398 3.532 40 5 HHBBMM CCN(CC)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1 ZINC000408564130 559218282 /nfs/dbraw/zinc/21/82/82/559218282.db2.gz YCZLKXZTZDFZCR-UHFFFAOYSA-N -1 1 406.464 3.578 40 5 HHBBMM O=Cc1cc([N+](=O)[O-])ccc1Sc1n[nH]c(-c2cc(Br)ccc2[O-])n1 ZINC000408608915 559221271 /nfs/dbraw/zinc/22/12/71/559221271.db2.gz XPQYDNBJKLAJEY-UHFFFAOYSA-N -1 1 421.232 3.812 40 5 HHBBMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000224527324 569070101 /nfs/dbraw/zinc/07/01/01/569070101.db2.gz QLDAVAYGMXRISY-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000010328892 569343784 /nfs/dbraw/zinc/34/37/84/569343784.db2.gz KYIKWXVOYKZZKC-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)ccc1OCC ZINC000408584996 559220093 /nfs/dbraw/zinc/22/00/93/559220093.db2.gz ABCFZQQHFHMLEU-UHFFFAOYSA-N -1 1 423.447 3.671 40 5 HHBBMM COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])o1 ZINC000409195501 560690198 /nfs/dbraw/zinc/69/01/98/560690198.db2.gz VUZIHBWDYFFAJT-NVNXTCNLSA-N -1 1 402.388 3.508 40 5 HHBBMM COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])o1 ZINC000409195501 560690200 /nfs/dbraw/zinc/69/02/00/560690200.db2.gz VUZIHBWDYFFAJT-NVNXTCNLSA-N -1 1 402.388 3.508 40 5 HHBBMM COC(=O)c1cc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)ccc1Cl ZINC000409345722 560714716 /nfs/dbraw/zinc/71/47/16/560714716.db2.gz JFGZSHSIVUPLOX-DAXSKMNVSA-N -1 1 417.761 3.666 40 5 HHBBMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225153725 569367087 /nfs/dbraw/zinc/36/70/87/569367087.db2.gz AHSHXKDZUNUNPN-UHFFFAOYSA-N -1 1 407.473 3.661 40 5 HHBBMM O=c1[nH]c(C=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)nc([O-])c1[N+](=O)[O-] ZINC000409347359 560713138 /nfs/dbraw/zinc/71/31/38/560713138.db2.gz LXNJHSDRKUYSLE-UTCJRWHESA-N -1 1 404.722 3.788 40 5 HHBBMM CCn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1[O-] ZINC000408604430 559220990 /nfs/dbraw/zinc/22/09/90/559220990.db2.gz IYVMCUUEJXYRBC-UHFFFAOYSA-N -1 1 422.264 3.888 40 5 HHBBMM O=c1[nH]c(C=Cc2ccc(-c3ccc(Br)cc3)o2)nc([O-])c1[N+](=O)[O-] ZINC000409334170 559247748 /nfs/dbraw/zinc/24/77/48/559247748.db2.gz VUGVNARFJCBJGQ-VURMDHGXSA-N -1 1 404.176 3.989 40 5 HHBBMM Cc1c(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cccc1[N+](=O)[O-] ZINC000008033534 569338887 /nfs/dbraw/zinc/33/88/87/569338887.db2.gz YVYBMXWKCYOZAY-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1cc(Br)ccc1[O-] ZINC000408605248 559221068 /nfs/dbraw/zinc/22/10/68/559221068.db2.gz LHFBHWKXLMQCHL-UHFFFAOYSA-N -1 1 422.264 3.888 40 5 HHBBMM Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1-c1ccc(C(=O)[O-])o1 ZINC000226353923 568806915 /nfs/dbraw/zinc/80/69/15/568806915.db2.gz KWMNWPQHGIJVNO-UHFFFAOYSA-N -1 1 402.384 3.662 40 5 HHBBMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000408927333 559231757 /nfs/dbraw/zinc/23/17/57/559231757.db2.gz ZCYKQVUKCJIOIR-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])o1 ZINC000409195951 560690341 /nfs/dbraw/zinc/69/03/41/560690341.db2.gz XCXVHQLYZUFFOB-NVNXTCNLSA-N -1 1 402.388 3.508 40 5 HHBBMM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])o1 ZINC000409195951 560690342 /nfs/dbraw/zinc/69/03/42/560690342.db2.gz XCXVHQLYZUFFOB-NVNXTCNLSA-N -1 1 402.388 3.508 40 5 HHBBMM O=c1[nH]c(C=Cc2cccc(OCc3c(F)cccc3Cl)c2)nc([O-])c1[N+](=O)[O-] ZINC000098031141 559022879 /nfs/dbraw/zinc/02/28/79/559022879.db2.gz ZGVKGMPHVWLVNR-FPLPWBNLSA-N -1 1 417.780 3.926 40 5 HHBBMM COc1ccc(-c2ccc(C=C(Sc3nc(C)n[nH]3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000409190450 559243548 /nfs/dbraw/zinc/24/35/48/559243548.db2.gz NPQLSHZODHYQHV-NVNXTCNLSA-N -1 1 402.388 3.508 40 5 HHBBMM COc1ccc(-c2ccc(C=C(Sc3n[nH]c(C)n3)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000409190450 559243550 /nfs/dbraw/zinc/24/35/50/559243550.db2.gz NPQLSHZODHYQHV-NVNXTCNLSA-N -1 1 402.388 3.508 40 5 HHBBMM COc1ccc(C=C2SC(=O)[N-]C2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000106692777 560893098 /nfs/dbraw/zinc/89/30/98/560893098.db2.gz MWMFMSAHRVOYJJ-CHHVJCJISA-N -1 1 417.355 3.628 40 5 HHBBMM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)ccc1[N+](=O)[O-] ZINC000009903470 569394363 /nfs/dbraw/zinc/39/43/63/569394363.db2.gz VXDGTPCKJURDGN-UHFFFAOYSA-N -1 1 411.439 3.956 40 5 HHBBMM