smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[C@@](O)(C(N)=O)C2)c([N+](=O)[O-])c1 ZINC000486019550 1071350496 /nfs/dbraw/zinc/35/04/96/1071350496.db2.gz VYUHSRGMKGSORU-HNNXBMFYSA-N 1 0 401.445 -1.139 20 5 HABDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[C@](O)(C(N)=O)C2)c([N+](=O)[O-])c1 ZINC000486019551 1071350328 /nfs/dbraw/zinc/35/03/28/1071350328.db2.gz VYUHSRGMKGSORU-OAHLLOKOSA-N 1 0 401.445 -1.139 20 5 HABDRO COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)C[NH3+])CC2)cc1[N+](=O)[O-] ZINC000558164680 1071960687 /nfs/dbraw/zinc/96/06/87/1071960687.db2.gz ZSJVVTMELXCZLA-UHFFFAOYSA-N 1 0 415.428 -1.489 20 5 HABDRO CN(CC(=O)N1CCN2C(=O)[C@H]([NH3+])C[C@H]2C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000584361780 1070876417 /nfs/dbraw/zinc/87/64/17/1070876417.db2.gz CUWFURCPWDIPHI-GXTWGEPZSA-N 1 0 411.440 -1.014 20 5 HABDRO CN(CC(=O)N1CCN2C(=O)[C@@H]([NH3+])C[C@H]2C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000584361781 1070876475 /nfs/dbraw/zinc/87/64/75/1070876475.db2.gz CUWFURCPWDIPHI-JSGCOSHPSA-N 1 0 411.440 -1.014 20 5 HABDRO CN(CC(=O)N1CCN2C(=O)[C@@H]([NH3+])C[C@@H]2C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000584361782 1070876714 /nfs/dbraw/zinc/87/67/14/1070876714.db2.gz CUWFURCPWDIPHI-OCCSQVGLSA-N 1 0 411.440 -1.014 20 5 HABDRO CN(CC(=O)N1CCN2C(=O)[C@H]([NH3+])C[C@@H]2C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000584361783 1070876955 /nfs/dbraw/zinc/87/69/55/1070876955.db2.gz CUWFURCPWDIPHI-TZMCWYRMSA-N 1 0 411.440 -1.014 20 5 HABDRO CS(=O)(=O)N1CCN(CCNc2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC1 ZINC001158451277 1072162786 /nfs/dbraw/zinc/16/27/86/1072162786.db2.gz IUSYAYCLVUCTMM-UHFFFAOYSA-N 1 0 414.492 -1.217 20 5 HABDRO [NH3+]CCC(=O)N[C@@H](Cc1cncn1-c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1)C(=O)[O-] ZINC001159605549 1072187862 /nfs/dbraw/zinc/18/78/62/1072187862.db2.gz VVSYLNUWLQNUBK-NSHDSACASA-N 1 0 404.387 -1.282 20 5 HABDRO N[C@H]1[C@H](n2ccc(Nc3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)nc2=O)O[C@H](CO)[C@H]1O ZINC001160093705 1072199735 /nfs/dbraw/zinc/19/97/35/1072199735.db2.gz AHFCGYNGGVPZQY-WGEPELCKSA-N 1 0 420.386 -2.216 20 5 HABDRO Nc1nc(=O)c2ncn([C@H]3C[C@H]([NH3+])[C@@H](CO)O3)c2n1-c1cc([N+](=O)[O-])cc[n+]1[O-] ZINC001161485062 1072224055 /nfs/dbraw/zinc/22/40/55/1072224055.db2.gz XVVWTHCDASBCKH-IQJOONFLSA-N 1 0 404.343 -1.687 20 5 HABDRO Cc1c([N+](=O)[O-])cc[n+]([O-])c1-n1c2c(ncn2[C@H]2C[C@H]([NH3+])[C@@H](CO)O2)c(=O)nc1N ZINC001161485410 1072224573 /nfs/dbraw/zinc/22/45/73/1072224573.db2.gz GMJHRYPRJOYUEN-JMJZKYOTSA-N 1 0 418.370 -1.378 20 5 HABDRO COc1nc(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)ncc1[N+](=O)[O-] ZINC001162842178 1072235493 /nfs/dbraw/zinc/23/54/93/1072235493.db2.gz CNIHVMBZPFUOAI-QWRGUYRKSA-N 1 0 404.387 -1.075 20 5 HABDRO CC(=O)N1CC(=O)NC[C@]12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001166314841 1072237849 /nfs/dbraw/zinc/23/78/49/1072237849.db2.gz NEKOHCROFFNUSK-KRWDZBQOSA-N 1 0 404.431 -1.278 20 5 HABDRO CC(=O)N1CC(=O)NC[C@@]12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001166314845 1072237718 /nfs/dbraw/zinc/23/77/18/1072237718.db2.gz NEKOHCROFFNUSK-QGZVFWFLSA-N 1 0 404.431 -1.278 20 5 HABDRO Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c2n1[C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168976188 1071677376 /nfs/dbraw/zinc/67/73/76/1071677376.db2.gz ZDWXTKSXQOSQDH-BVFGHLIRSA-N 1 0 409.403 -1.629 20 5 HABDRO Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c2n1[C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168976189 1071677299 /nfs/dbraw/zinc/67/72/99/1071677299.db2.gz ZDWXTKSXQOSQDH-FPXRDHCTSA-N 1 0 409.403 -1.629 20 5 HABDRO Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c2n1[C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168976190 1071677384 /nfs/dbraw/zinc/67/73/84/1071677384.db2.gz ZDWXTKSXQOSQDH-NEPWDEGZSA-N 1 0 409.403 -1.629 20 5 HABDRO Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c2n1[C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168976191 1071677326 /nfs/dbraw/zinc/67/73/26/1071677326.db2.gz ZDWXTKSXQOSQDH-XVQPFUJLSA-N 1 0 409.403 -1.629 20 5 HABDRO [NH3+]CCC(=O)N[C@@H](Cc1cncn1-c1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-])C(=O)[O-] ZINC001170687529 1071724560 /nfs/dbraw/zinc/72/45/60/1071724560.db2.gz FLWJVSJVYASSRB-NSHDSACASA-N 1 0 404.387 -1.282 20 5 HABDRO Cc1cn(CC(=O)NCCNc2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])c(=O)[nH]c1=O ZINC001171083552 1071738007 /nfs/dbraw/zinc/73/80/07/1071738007.db2.gz BNSZGNKGNAPMEU-UHFFFAOYSA-N 1 0 404.387 -1.129 20 5 HABDRO N[C@H]1[C@H](n2ccc(Nc3ncnc(C4C[NH2+]C4)c3[N+](=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001171263479 1071767037 /nfs/dbraw/zinc/76/70/37/1071767037.db2.gz PUCXJQPONYXVGN-YWGZHDIYSA-N 1 0 420.386 -2.216 20 5 HABDRO N[C@H]1[C@H](n2ccc(Nc3cc4c(cc3[N+](=O)[O-])C[NH2+]C4)nc2=O)O[C@H](CO)[C@H]1O ZINC001171264332 1071767685 /nfs/dbraw/zinc/76/76/85/1071767685.db2.gz AEZROILBOMGOIE-DTZQCDIJSA-N 1 0 404.383 -1.090 20 5 HABDRO [NH3+]CC(=O)NCC(=O)NCC(=O)NCc1nc(-c2ncc(F)cc2[N+](=O)[O-])no1 ZINC001248546497 1072300854 /nfs/dbraw/zinc/30/08/54/1072300854.db2.gz CSFWNVBDNHJXJN-UHFFFAOYSA-N 1 0 410.322 -2.014 20 5 HABDRO COc1cc(N2CCC([NH2+][C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)ccc1[N+](=O)[O-] ZINC001256088192 1072327423 /nfs/dbraw/zinc/32/74/23/1072327423.db2.gz CPJXVWNHWUHOST-DUQPFJRNSA-N 1 0 413.427 -1.038 20 5 HABDRO COc1cc(N2CCC([NH2+][C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)CC2)ccc1[N+](=O)[O-] ZINC001256088193 1072327588 /nfs/dbraw/zinc/32/75/88/1072327588.db2.gz CPJXVWNHWUHOST-ZKXLYKBJSA-N 1 0 413.427 -1.038 20 5 HABDRO COc1cc(N2CCC([NH2+]CC(=O)NCC(=O)NCC(N)=O)CC2)ccc1[N+](=O)[O-] ZINC001256094189 1072327467 /nfs/dbraw/zinc/32/74/67/1072327467.db2.gz HFQBAZYUAOCWQZ-UHFFFAOYSA-N 1 0 422.442 -1.121 20 5 HABDRO