smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc(OC)n1 ZINC000002135666 551773650 /nfs/dbraw/zinc/77/36/50/551773650.db2.gz CEJXDDZTWJJOAC-UHFFFAOYSA-N 0 2 518.533 2.330 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000002139779 1066438823 /nfs/dbraw/zinc/43/88/23/1066438823.db2.gz ITXOPSHTGORTLC-RZXXJPOTSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000002139787 1066438874 /nfs/dbraw/zinc/43/88/74/1066438874.db2.gz ITXOPSHTGORTLC-XQJRBFNUSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002139871 1066438834 /nfs/dbraw/zinc/43/88/34/1066438834.db2.gz JOLUEACBWCKNDF-JCAJYURWSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002139879 1066439428 /nfs/dbraw/zinc/43/94/28/1066439428.db2.gz JOLUEACBWCKNDF-JAORQVBISA-N 0 2 525.539 2.429 50 5 KEBALN 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 552446868 /nfs/dbraw/zinc/44/68/68/552446868.db2.gz IFTQXIHBKHSSAX-VMOHIOPYSA-N 0 2 525.539 2.429 50 5 KEBALN 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 552446844 /nfs/dbraw/zinc/44/68/44/552446844.db2.gz IFTQXIHBKHSSAX-IYMWYRQMSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008400174 553003736 /nfs/dbraw/zinc/00/37/36/553003736.db2.gz MXKCQDLPIZDSJM-PRWBYUBPSA-N 0 2 555.565 2.438 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008400176 553004061 /nfs/dbraw/zinc/00/40/61/553004061.db2.gz MXKCQDLPIZDSJM-SRKIZSPNSA-N 0 2 555.565 2.438 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000008400232 553004242 /nfs/dbraw/zinc/00/42/42/553004242.db2.gz NXYWNTLNDQUJIS-ZNQKWNQWSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000008400234 553004247 /nfs/dbraw/zinc/00/42/47/553004247.db2.gz NXYWNTLNDQUJIS-MRCZTLKWSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000008400236 553004279 /nfs/dbraw/zinc/00/42/79/553004279.db2.gz ITXOPSHTGORTLC-ZNQKWNQWSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000008400239 553004225 /nfs/dbraw/zinc/00/42/25/553004225.db2.gz ITXOPSHTGORTLC-MRCZTLKWSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008400285 553004195 /nfs/dbraw/zinc/00/41/95/553004195.db2.gz JOLUEACBWCKNDF-PRWBYUBPSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000008400286 553004188 /nfs/dbraw/zinc/00/41/88/553004188.db2.gz JOLUEACBWCKNDF-SRKIZSPNSA-N 0 2 525.539 2.429 50 5 KEBALN O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000009046675 553204322 /nfs/dbraw/zinc/20/43/22/553204322.db2.gz FQKBOWGXTFRKAU-ZDUSSCGKSA-N 0 2 501.546 2.291 50 5 KEBALN O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000009046676 553204311 /nfs/dbraw/zinc/20/43/11/553204311.db2.gz FQKBOWGXTFRKAU-CYBMUJFWSA-N 0 2 501.546 2.291 50 5 KEBALN O=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000009339757 553243704 /nfs/dbraw/zinc/24/37/04/553243704.db2.gz STBYFQVWXWVWAD-CYBMUJFWSA-N 0 2 501.546 2.291 50 5 KEBALN COc1cc(NS(=O)(=O)c2ccc(Nc3cc(OC)c([N+](=O)[O-])nc3[N+](=O)[O-])cc2)nc(OC)n1 ZINC000016667042 553571496 /nfs/dbraw/zinc/57/14/96/553571496.db2.gz KEHSJJJOEUDWQB-UHFFFAOYSA-N 0 2 507.441 2.258 50 5 KEBALN O=C([C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2nccs2)CC1 ZINC000017206930 553590617 /nfs/dbraw/zinc/59/06/17/553590617.db2.gz OHAIZWJPXVRXPR-IBGZPJMESA-N 0 2 507.528 2.313 50 5 KEBALN COc1cccc(C(=O)NCCNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2O)c1 ZINC000032914447 553876058 /nfs/dbraw/zinc/87/60/58/553876058.db2.gz NVKFFCPCGVNUHN-UHFFFAOYSA-N 0 2 514.516 2.270 50 5 KEBALN COc1cc(NS(=O)(=O)c2ccc(Nc3c4nonc4c([N+](=O)[O-])cc3[N+](=O)[O-])cc2)nc(OC)n1 ZINC000033353185 553923490 /nfs/dbraw/zinc/92/34/90/553923490.db2.gz HZXCJLFYISBYEQ-UHFFFAOYSA-N 0 2 518.424 2.391 50 5 KEBALN O=C([C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2nccs2)CC1 ZINC000036499211 554224966 /nfs/dbraw/zinc/22/49/66/554224966.db2.gz OHAIZWJPXVRXPR-LJQANCHMSA-N 0 2 507.528 2.313 50 5 KEBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1 ZINC000097981285 553992763 /nfs/dbraw/zinc/99/27/63/553992763.db2.gz YINVITVGBZMXBO-UHFFFAOYSA-N 0 2 525.483 2.358 50 5 KEBALN COC(=O)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(S(=O)(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c2)cc(C(=O)OC)c1 ZINC000097990125 554028182 /nfs/dbraw/zinc/02/81/82/554028182.db2.gz UJOIRWWLSIBWNR-UHFFFAOYSA-N 0 2 665.611 2.343 50 5 KEBALN CCC(=O)OC[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CC ZINC000100027989 554183805 /nfs/dbraw/zinc/18/38/05/554183805.db2.gz SHKSLTFASOOBHE-BVFVYWQFSA-N 0 2 600.625 2.120 50 5 KEBALN CCC(=O)OC[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CC ZINC000100027995 554183893 /nfs/dbraw/zinc/18/38/93/554183893.db2.gz SHKSLTFASOOBHE-GOHWNWGWSA-N 0 2 600.625 2.120 50 5 KEBALN O=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000100726817 554457569 /nfs/dbraw/zinc/45/75/69/554457569.db2.gz STBYFQVWXWVWAD-ZDUSSCGKSA-N 0 2 501.546 2.291 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000105497900 571405643 /nfs/dbraw/zinc/40/56/43/571405643.db2.gz BYVUCSYLKFXISQ-ZRELAVNMSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000105497902 571405654 /nfs/dbraw/zinc/40/56/54/571405654.db2.gz BYVUCSYLKFXISQ-AFHVAHMMSA-N 0 2 525.539 2.429 50 5 KEBALN CCC(=O)OC[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CC ZINC000105900958 571409272 /nfs/dbraw/zinc/40/92/72/571409272.db2.gz SHKSLTFASOOBHE-DYLHXGEVSA-N 0 2 600.625 2.120 50 5 KEBALN CCC(=O)OC[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CC ZINC000105900963 571409327 /nfs/dbraw/zinc/40/93/27/571409327.db2.gz SHKSLTFASOOBHE-CUVVAGTFSA-N 0 2 600.625 2.120 50 5 KEBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000252669830 572275348 /nfs/dbraw/zinc/27/53/48/572275348.db2.gz ITXOPSHTGORTLC-NRFANRHFSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000252669831 572275374 /nfs/dbraw/zinc/27/53/74/572275374.db2.gz ITXOPSHTGORTLC-OAQYLSRUSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000252670102 572275597 /nfs/dbraw/zinc/27/55/97/572275597.db2.gz JOLUEACBWCKNDF-NRFANRHFSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000252670103 572275563 /nfs/dbraw/zinc/27/55/63/572275563.db2.gz JOLUEACBWCKNDF-OAQYLSRUSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252671181 572276740 /nfs/dbraw/zinc/27/67/40/572276740.db2.gz MXKCQDLPIZDSJM-NRFANRHFSA-N 0 2 555.565 2.438 50 5 KEBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252671182 572276708 /nfs/dbraw/zinc/27/67/08/572276708.db2.gz MXKCQDLPIZDSJM-OAQYLSRUSA-N 0 2 555.565 2.438 50 5 KEBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000252671672 572277070 /nfs/dbraw/zinc/27/70/70/572277070.db2.gz NXYWNTLNDQUJIS-NRFANRHFSA-N 0 2 525.539 2.429 50 5 KEBALN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000252671673 572277024 /nfs/dbraw/zinc/27/70/24/572277024.db2.gz NXYWNTLNDQUJIS-OAQYLSRUSA-N 0 2 525.539 2.429 50 5 KEBALN