smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc(OC)n1 ZINC000002135666 551773648 /nfs/dbraw/zinc/77/36/48/551773648.db2.gz CEJXDDZTWJJOAC-UHFFFAOYSA-N -1 0 518.533 2.330 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000002139779 1066438813 /nfs/dbraw/zinc/43/88/13/1066438813.db2.gz ITXOPSHTGORTLC-RZXXJPOTSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000002139787 1066438870 /nfs/dbraw/zinc/43/88/70/1066438870.db2.gz ITXOPSHTGORTLC-XQJRBFNUSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002139871 1066438828 /nfs/dbraw/zinc/43/88/28/1066438828.db2.gz JOLUEACBWCKNDF-JCAJYURWSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002139879 1066439419 /nfs/dbraw/zinc/43/94/19/1066439419.db2.gz JOLUEACBWCKNDF-JAORQVBISA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000004182081 552446826 /nfs/dbraw/zinc/44/68/26/552446826.db2.gz ORAQNDMBKYAIHM-VMOHIOPYSA-N -1 0 555.565 2.438 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000004182083 552446899 /nfs/dbraw/zinc/44/68/99/552446899.db2.gz ORAQNDMBKYAIHM-IYMWYRQMSA-N -1 0 555.565 2.438 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000004182084 552446866 /nfs/dbraw/zinc/44/68/66/552446866.db2.gz IFTQXIHBKHSSAX-VMOHIOPYSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000004182085 552446843 /nfs/dbraw/zinc/44/68/43/552446843.db2.gz IFTQXIHBKHSSAX-IYMWYRQMSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008400174 553003734 /nfs/dbraw/zinc/00/37/34/553003734.db2.gz MXKCQDLPIZDSJM-PRWBYUBPSA-N -1 0 555.565 2.438 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008400176 553004059 /nfs/dbraw/zinc/00/40/59/553004059.db2.gz MXKCQDLPIZDSJM-SRKIZSPNSA-N -1 0 555.565 2.438 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000008400232 553004240 /nfs/dbraw/zinc/00/42/40/553004240.db2.gz NXYWNTLNDQUJIS-ZNQKWNQWSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000008400234 553004245 /nfs/dbraw/zinc/00/42/45/553004245.db2.gz NXYWNTLNDQUJIS-MRCZTLKWSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000008400236 553004276 /nfs/dbraw/zinc/00/42/76/553004276.db2.gz ITXOPSHTGORTLC-ZNQKWNQWSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000008400239 553004223 /nfs/dbraw/zinc/00/42/23/553004223.db2.gz ITXOPSHTGORTLC-MRCZTLKWSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008400285 553004192 /nfs/dbraw/zinc/00/41/92/553004192.db2.gz JOLUEACBWCKNDF-PRWBYUBPSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000008400286 553004184 /nfs/dbraw/zinc/00/41/84/553004184.db2.gz JOLUEACBWCKNDF-SRKIZSPNSA-N -1 0 525.539 2.429 50 5 KEBARM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1ccccc1 ZINC000008892170 553176534 /nfs/dbraw/zinc/17/65/34/553176534.db2.gz LXNHTJMMTLMMAG-PXDATVDWSA-N -1 0 507.503 2.302 50 5 KEBARM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C(=O)N1c1ccccc1 ZINC000008892171 553176521 /nfs/dbraw/zinc/17/65/21/553176521.db2.gz LXNHTJMMTLMMAG-BWKNWUBXSA-N -1 0 507.503 2.302 50 5 KEBARM O=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000009065158 553205735 /nfs/dbraw/zinc/20/57/35/553205735.db2.gz MAPPWCHRTRULKW-UHFFFAOYSA-N -1 0 501.546 2.291 50 5 KEBARM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@H]32)C(=O)N1c1ccc(F)cc1 ZINC000009344308 553243816 /nfs/dbraw/zinc/24/38/16/553243816.db2.gz JBWXWSGRQSHLLH-NBGIEHNGSA-N -1 0 517.477 2.045 50 5 KEBARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[n-]c2=O)cc1OC ZINC000009599492 553285712 /nfs/dbraw/zinc/28/57/12/553285712.db2.gz WKCBHNJFXDUHHS-UHFFFAOYSA-N -1 0 500.493 2.261 50 5 KEBARM Cn1nnnc1Sc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1[N+](=O)[O-] ZINC000012531656 553386398 /nfs/dbraw/zinc/38/63/98/553386398.db2.gz GEFLKBJJEIPHAO-UHFFFAOYSA-N -1 0 513.521 2.113 50 5 KEBARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000012568222 553397719 /nfs/dbraw/zinc/39/77/19/553397719.db2.gz BBDPXJYLDJMIHE-UHFFFAOYSA-N -1 0 511.944 2.405 50 5 KEBARM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000012569837 553398022 /nfs/dbraw/zinc/39/80/22/553398022.db2.gz MCIXFBWBYCCDOL-UHFFFAOYSA-N -1 0 504.546 2.016 50 5 KEBARM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@@H]32)C(=O)N1c1ccc(F)cc1 ZINC000013628770 553478463 /nfs/dbraw/zinc/47/84/63/553478463.db2.gz JBWXWSGRQSHLLH-NLFFAJNJSA-N -1 0 517.477 2.045 50 5 KEBARM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@@H]32)C(=O)N1c1ccc(F)cc1 ZINC000013628773 553478526 /nfs/dbraw/zinc/47/85/26/553478526.db2.gz JBWXWSGRQSHLLH-CJFMBICVSA-N -1 0 517.477 2.045 50 5 KEBARM O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000013763527 553488699 /nfs/dbraw/zinc/48/86/99/553488699.db2.gz CQNYNTMPIVJGLA-UHFFFAOYSA-N -1 0 501.546 2.291 50 5 KEBARM COc1cc([N-]S(=O)(=O)c2ccc(Nc3cc(OC)c([N+](=O)[O-])nc3[N+](=O)[O-])cc2)nc(OC)n1 ZINC000016667042 553571493 /nfs/dbraw/zinc/57/14/93/553571493.db2.gz KEHSJJJOEUDWQB-UHFFFAOYSA-N -1 0 507.441 2.258 50 5 KEBARM O=C([C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2nccs2)CC1 ZINC000017206930 553590611 /nfs/dbraw/zinc/59/06/11/553590611.db2.gz OHAIZWJPXVRXPR-IBGZPJMESA-N -1 0 507.528 2.313 50 5 KEBARM COc1cc(NS(=O)(=O)c2ccc([N-]c3c4nonc4c([N+](=O)[O-])cc3[N+](=O)[O-])cc2)nc(OC)n1 ZINC000033353185 553923483 /nfs/dbraw/zinc/92/34/83/553923483.db2.gz HZXCJLFYISBYEQ-UHFFFAOYSA-N -1 0 518.424 2.391 50 5 KEBARM O=C([C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2nccs2)CC1 ZINC000036499211 554224961 /nfs/dbraw/zinc/22/49/61/554224961.db2.gz OHAIZWJPXVRXPR-LJQANCHMSA-N -1 0 507.528 2.313 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000059222082 554385532 /nfs/dbraw/zinc/38/55/32/554385532.db2.gz XXEASHXBYSMOAU-BYHQVZLYSA-N -1 0 570.536 2.338 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000059222083 554385506 /nfs/dbraw/zinc/38/55/06/554385506.db2.gz XXEASHXBYSMOAU-LYFUXTGPSA-N -1 0 570.536 2.338 50 5 KEBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1 ZINC000097981285 553992762 /nfs/dbraw/zinc/99/27/62/553992762.db2.gz YINVITVGBZMXBO-UHFFFAOYSA-N -1 0 525.483 2.358 50 5 KEBARM CCC(=O)OC[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CC ZINC000100027989 554183803 /nfs/dbraw/zinc/18/38/03/554183803.db2.gz SHKSLTFASOOBHE-BVFVYWQFSA-N -1 0 600.625 2.120 50 5 KEBARM CCC(=O)OC[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CC ZINC000100027995 554183890 /nfs/dbraw/zinc/18/38/90/554183890.db2.gz SHKSLTFASOOBHE-GOHWNWGWSA-N -1 0 600.625 2.120 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000100067632 554200016 /nfs/dbraw/zinc/20/00/16/554200016.db2.gz UJZPOFAPDJBVQD-PRWBYUBPSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000100067635 554200037 /nfs/dbraw/zinc/20/00/37/554200037.db2.gz UJZPOFAPDJBVQD-SRKIZSPNSA-N -1 0 525.539 2.429 50 5 KEBARM O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)N[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101284216 554705474 /nfs/dbraw/zinc/70/54/74/554705474.db2.gz QANLCIFRKDGWKG-OKILXGFUSA-N -1 0 539.313 2.422 50 5 KEBARM O=C1[N-]C(=O)C2(C(=O)N1)[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)N[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101284217 554705505 /nfs/dbraw/zinc/70/55/05/554705505.db2.gz QANLCIFRKDGWKG-KBPBESRZSA-N -1 0 539.313 2.422 50 5 KEBARM O=C1[N-]C(=O)C2(C(=O)N1)[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)N[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101284218 554705521 /nfs/dbraw/zinc/70/55/21/554705521.db2.gz QANLCIFRKDGWKG-ZIAGYGMSSA-N -1 0 539.313 2.422 50 5 KEBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)[C@H]2SC1 ZINC000101571480 554797774 /nfs/dbraw/zinc/79/77/74/554797774.db2.gz ZBVIGLPAZBVARE-DYESRHJHSA-N -1 0 551.917 2.336 50 5 KEBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)[C@@H]2SC1 ZINC000101571485 554797773 /nfs/dbraw/zinc/79/77/73/554797773.db2.gz ZBVIGLPAZBVARE-UTKZUKDTSA-N -1 0 551.917 2.336 50 5 KEBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)[C@H]2SC1 ZINC000101571491 554797810 /nfs/dbraw/zinc/79/78/10/554797810.db2.gz ZBVIGLPAZBVARE-LAUBAEHRSA-N -1 0 551.917 2.336 50 5 KEBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)[C@@H]2SC1 ZINC000101571496 554797793 /nfs/dbraw/zinc/79/77/93/554797793.db2.gz ZBVIGLPAZBVARE-UWJYYQICSA-N -1 0 551.917 2.336 50 5 KEBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2SC1 ZINC000101571594 554797828 /nfs/dbraw/zinc/79/78/28/554797828.db2.gz VRVZBIPNUFPMAH-DYESRHJHSA-N -1 0 551.917 2.336 50 5 KEBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2SC1 ZINC000101571599 554797818 /nfs/dbraw/zinc/79/78/18/554797818.db2.gz VRVZBIPNUFPMAH-UTKZUKDTSA-N -1 0 551.917 2.336 50 5 KEBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2SC1 ZINC000101571604 554797768 /nfs/dbraw/zinc/79/77/68/554797768.db2.gz VRVZBIPNUFPMAH-LAUBAEHRSA-N -1 0 551.917 2.336 50 5 KEBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2SC1 ZINC000101571611 554797788 /nfs/dbraw/zinc/79/77/88/554797788.db2.gz VRVZBIPNUFPMAH-UWJYYQICSA-N -1 0 551.917 2.336 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000105497900 571405642 /nfs/dbraw/zinc/40/56/42/571405642.db2.gz BYVUCSYLKFXISQ-ZRELAVNMSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000105497902 571405652 /nfs/dbraw/zinc/40/56/52/571405652.db2.gz BYVUCSYLKFXISQ-AFHVAHMMSA-N -1 0 525.539 2.429 50 5 KEBARM CCC(=O)OC[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CC ZINC000105900958 571409269 /nfs/dbraw/zinc/40/92/69/571409269.db2.gz SHKSLTFASOOBHE-DYLHXGEVSA-N -1 0 600.625 2.120 50 5 KEBARM CCC(=O)OC[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[n-]c(=O)nc1-2)OC(=O)CC ZINC000105900963 571409326 /nfs/dbraw/zinc/40/93/26/571409326.db2.gz SHKSLTFASOOBHE-CUVVAGTFSA-N -1 0 600.625 2.120 50 5 KEBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000252669830 572275347 /nfs/dbraw/zinc/27/53/47/572275347.db2.gz ITXOPSHTGORTLC-NRFANRHFSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000252669831 572275373 /nfs/dbraw/zinc/27/53/73/572275373.db2.gz ITXOPSHTGORTLC-OAQYLSRUSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000252670102 572275596 /nfs/dbraw/zinc/27/55/96/572275596.db2.gz JOLUEACBWCKNDF-NRFANRHFSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000252670103 572275562 /nfs/dbraw/zinc/27/55/62/572275562.db2.gz JOLUEACBWCKNDF-OAQYLSRUSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252671181 572276739 /nfs/dbraw/zinc/27/67/39/572276739.db2.gz MXKCQDLPIZDSJM-NRFANRHFSA-N -1 0 555.565 2.438 50 5 KEBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252671182 572276707 /nfs/dbraw/zinc/27/67/07/572276707.db2.gz MXKCQDLPIZDSJM-OAQYLSRUSA-N -1 0 555.565 2.438 50 5 KEBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000252671672 572277069 /nfs/dbraw/zinc/27/70/69/572277069.db2.gz NXYWNTLNDQUJIS-NRFANRHFSA-N -1 0 525.539 2.429 50 5 KEBARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000252671673 572277022 /nfs/dbraw/zinc/27/70/22/572277022.db2.gz NXYWNTLNDQUJIS-OAQYLSRUSA-N -1 0 525.539 2.429 50 5 KEBARM