smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(S(=O)(=O)c2ccc(N3CC[NH2+][C@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1 ZINC000011174206 1071907619 /nfs/dbraw/zinc/90/76/19/1071907619.db2.gz UAWYXUAEMJYVRK-ZDUSSCGKSA-N 1 1 412.472 -1.206 20 5 HABDMO CN1CCN(S(=O)(=O)c2ccc(N3CC[NH2+][C@@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1 ZINC000011174221 1071907473 /nfs/dbraw/zinc/90/74/73/1071907473.db2.gz UAWYXUAEMJYVRK-CYBMUJFWSA-N 1 1 412.472 -1.206 20 5 HABDMO O=C(C[N@H+]1C[C@@H](O)[C@@H](O)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000444693685 1071151306 /nfs/dbraw/zinc/15/13/06/1071151306.db2.gz ICBVJXRQOXHUQJ-GASCZTMLSA-N 1 1 414.440 -1.535 20 5 HABDMO O=C(C[N@@H+]1C[C@@H](O)[C@@H](O)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000444693685 1071151304 /nfs/dbraw/zinc/15/13/04/1071151304.db2.gz ICBVJXRQOXHUQJ-GASCZTMLSA-N 1 1 414.440 -1.535 20 5 HABDMO O=C(C[NH+]1C[C@H](O)[C@@H](O)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000444693686 1071151216 /nfs/dbraw/zinc/15/12/16/1071151216.db2.gz ICBVJXRQOXHUQJ-GJZGRUSLSA-N 1 1 414.440 -1.535 20 5 HABDMO O=C(C[NH+]1C[C@@H](O)[C@H](O)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000444693687 1071151378 /nfs/dbraw/zinc/15/13/78/1071151378.db2.gz ICBVJXRQOXHUQJ-HUUCEWRRSA-N 1 1 414.440 -1.535 20 5 HABDMO O=C(C[N@H+]1C[C@@H](O)[C@@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000444698810 1071152261 /nfs/dbraw/zinc/15/22/61/1071152261.db2.gz DFMWUMZBQKVBIA-GASCZTMLSA-N 1 1 414.440 -1.535 20 5 HABDMO O=C(C[N@@H+]1C[C@@H](O)[C@@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000444698810 1071152257 /nfs/dbraw/zinc/15/22/57/1071152257.db2.gz DFMWUMZBQKVBIA-GASCZTMLSA-N 1 1 414.440 -1.535 20 5 HABDMO O=C(C[NH+]1C[C@H](O)[C@@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000444698813 1071152142 /nfs/dbraw/zinc/15/21/42/1071152142.db2.gz DFMWUMZBQKVBIA-GJZGRUSLSA-N 1 1 414.440 -1.535 20 5 HABDMO O=C(C[NH+]1C[C@@H](O)[C@H](O)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000444698816 1071553182 /nfs/dbraw/zinc/55/31/82/1071553182.db2.gz DFMWUMZBQKVBIA-HUUCEWRRSA-N 1 1 414.440 -1.535 20 5 HABDMO O=C(C[NH+](CCO)CCO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000533287637 1071215766 /nfs/dbraw/zinc/21/57/66/1071215766.db2.gz KHADOFYTJUNVHW-UHFFFAOYSA-N 1 1 416.456 -1.286 20 5 HABDMO O=C(C[NH+](CCO)CCO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000533424713 1071217240 /nfs/dbraw/zinc/21/72/40/1071217240.db2.gz UMXICICEWBFIPV-UHFFFAOYSA-N 1 1 416.456 -1.286 20 5 HABDMO CN(C(=O)Cn1cnc([N+](=O)[O-])n1)C1CC[NH+](CC(=O)N2CCN(C)CC2)CC1 ZINC000609267004 1071505656 /nfs/dbraw/zinc/50/56/56/1071505656.db2.gz RPHJJCPPDWYFNI-UHFFFAOYSA-N 1 1 408.463 -1.117 20 5 HABDMO COC(=O)c1cnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c([N+](=O)[O-])c1 ZINC001160086350 1072198030 /nfs/dbraw/zinc/19/80/30/1072198030.db2.gz FTHMVZZROMDXJQ-XIDUGBJDSA-N 1 1 422.354 -1.511 20 5 HABDMO COC(=O)c1cc([N+](=O)[O-])cnc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001160086372 1072197884 /nfs/dbraw/zinc/19/78/84/1072197884.db2.gz GUCLBUQTHJEJPR-XIDUGBJDSA-N 1 1 422.354 -1.511 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001160087551 1072198000 /nfs/dbraw/zinc/19/80/00/1072198000.db2.gz WGFGMHOKGOKYEL-UORFTKCHSA-N 1 1 409.315 -1.390 20 5 HABDMO COc1nc(C)c([N+](=O)[O-])c(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)n1 ZINC001160087858 1072198696 /nfs/dbraw/zinc/19/86/96/1072198696.db2.gz FEUSKMQDIOUWHM-GCUAXGRVSA-N 1 1 409.359 -1.586 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3cc([N+](=O)[O-])cc(Cl)[n+]3[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001160088034 1072198690 /nfs/dbraw/zinc/19/86/90/1072198690.db2.gz NUSVYEWXIHLXKU-PIZZUKIDSA-N 1 1 414.762 -1.406 20 5 HABDMO COC(=O)c1ccnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1[N+](=O)[O-] ZINC001160088175 1072198626 /nfs/dbraw/zinc/19/86/26/1072198626.db2.gz QAUBYDSTFIPZFS-ZJIMWXPPSA-N 1 1 422.354 -1.511 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3c([N+](=O)[O-])cc[n+]([O-])c3Cl)nc2=O)O[C@H](CO)[C@H]1O ZINC001160088400 1072199000 /nfs/dbraw/zinc/19/90/00/1072199000.db2.gz WLLHGBFOCFPSRO-GCUAXGRVSA-N 1 1 414.762 -1.406 20 5 HABDMO COC(=O)c1ccc([N+](=O)[O-])c(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)n1 ZINC001160094798 1072200411 /nfs/dbraw/zinc/20/04/11/1072200411.db2.gz XMFYUUCRCJUPCA-XIDUGBJDSA-N 1 1 422.354 -1.511 20 5 HABDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CN[C@H]([NH3+])[C@H]3NCN[C@H]32)ccc1[N+](=O)[O-] ZINC001162442507 1072234873 /nfs/dbraw/zinc/23/48/73/1072234873.db2.gz BWRDINRBHKVKAG-ILXRZTDVSA-N 1 1 423.430 -1.304 20 5 HABDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CN[C@H]([NH3+])[C@@H]3NCN[C@H]32)ccc1[N+](=O)[O-] ZINC001162442512 1072234987 /nfs/dbraw/zinc/23/49/87/1072234987.db2.gz BWRDINRBHKVKAG-KKUMJFAQSA-N 1 1 423.430 -1.304 20 5 HABDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CN[C@H]([NH3+])[C@H]3NCN[C@@H]32)ccc1[N+](=O)[O-] ZINC001162442514 1072235059 /nfs/dbraw/zinc/23/50/59/1072235059.db2.gz BWRDINRBHKVKAG-QLFBSQMISA-N 1 1 423.430 -1.304 20 5 HABDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CN[C@H]([NH3+])[C@@H]3NCN[C@@H]32)ccc1[N+](=O)[O-] ZINC001162442516 1072235682 /nfs/dbraw/zinc/23/56/82/1072235682.db2.gz BWRDINRBHKVKAG-SOUVJXGZSA-N 1 1 423.430 -1.304 20 5 HABDMO NC(=O)c1nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ccc1[N+](=O)[O-] ZINC001171260586 1071764479 /nfs/dbraw/zinc/76/44/79/1071764479.db2.gz DCYKTWAYXHLBAL-HSZYHJKUSA-N 1 1 407.343 -2.033 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3c[n+]([O-])c(Cl)cc3[N+](=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001171260916 1071764307 /nfs/dbraw/zinc/76/43/07/1071764307.db2.gz GTSYSKXEGGASKI-HUXSOILUSA-N 1 1 414.762 -1.406 20 5 HABDMO NC(=O)c1cc([N+](=O)[O-])cnc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171261265 1071765083 /nfs/dbraw/zinc/76/50/83/1071765083.db2.gz KSULWTTUINMOKH-IDTAVKCVSA-N 1 1 407.343 -2.199 20 5 HABDMO COc1nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)nc(C)c1[N+](=O)[O-] ZINC001171261831 1071764407 /nfs/dbraw/zinc/76/44/07/1071764407.db2.gz AWISQANGGSSUEX-GCUAXGRVSA-N 1 1 409.359 -1.586 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3ncnc4[nH]cc([N+](=O)[O-])c43)nc2=O)O[C@H](CO)[C@H]1O ZINC001171262489 1071765640 /nfs/dbraw/zinc/76/56/40/1071765640.db2.gz MWGQJKLMKGDNKV-FRJWGUMJSA-N 1 1 404.343 -1.422 20 5 HABDMO COc1nc(C)nc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1[N+](=O)[O-] ZINC001171262881 1071766429 /nfs/dbraw/zinc/76/64/29/1071766429.db2.gz TVHGMNBYEOCYOL-NKNIEXMISA-N 1 1 409.359 -1.586 20 5 HABDMO NC(=O)c1ccnc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1[N+](=O)[O-] ZINC001171263037 1071766175 /nfs/dbraw/zinc/76/61/75/1071766175.db2.gz KSXIJRYAKAXJDD-NKNIEXMISA-N 1 1 407.343 -2.199 20 5 HABDMO COC(=O)c1cc([N+](=O)[O-])cc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)n1 ZINC001171263146 1071766231 /nfs/dbraw/zinc/76/62/31/1071766231.db2.gz VQEFXLUETZRPKX-ICGCDAGXSA-N 1 1 422.354 -1.511 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3cc([N+](=O)[O-])c4nccn4c3)nc2=O)O[C@H](CO)[C@H]1O ZINC001171264484 1071767646 /nfs/dbraw/zinc/76/76/46/1071767646.db2.gz IODGSTMROBTYDD-BPGGGUHBSA-N 1 1 403.355 -1.045 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3ccc4ncc([N+](=O)[O-])n4c3)nc2=O)O[C@H](CO)[C@H]1O ZINC001171264564 1071767565 /nfs/dbraw/zinc/76/75/65/1071767565.db2.gz MBUKSJLVHLHRHO-SEWBAHNZSA-N 1 1 403.355 -1.045 20 5 HABDMO COC(=O)c1ncc([N+](=O)[O-])cc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171266385 1071768265 /nfs/dbraw/zinc/76/82/65/1071768265.db2.gz HOWWPRVNKAFAQL-WGEPELCKSA-N 1 1 422.354 -1.511 20 5 HABDMO COC(=O)c1cc([N+](=O)[O-])ncc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171266401 1071768179 /nfs/dbraw/zinc/76/81/79/1071768179.db2.gz IFDMYRDMQYQTOV-ICGCDAGXSA-N 1 1 422.354 -1.511 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3cccc4ncc([N+](=O)[O-])n43)nc2=O)O[C@H](CO)[C@H]1O ZINC001171266480 1071768459 /nfs/dbraw/zinc/76/84/59/1071768459.db2.gz IMZJAYDUAONPSJ-VDKKZXSFSA-N 1 1 403.355 -1.045 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3ccc([N+](=O)[O-])c4c3CNC4=O)nc2=O)O[C@H](CO)[C@H]1O ZINC001171266817 1071768885 /nfs/dbraw/zinc/76/88/85/1071768885.db2.gz NQDSMJQJKLYDAX-DSPGLSBSSA-N 1 1 418.366 -1.449 20 5 HABDMO [NH3+][C@H]1[C@H](n2ccc(Nc3cc([N+](=O)[O-])c4nncn4c3)nc2=O)O[C@H](CO)[C@H]1O ZINC001171266974 1071769010 /nfs/dbraw/zinc/76/90/10/1071769010.db2.gz QDNIXSUTEUPCEB-XIDUGBJDSA-N 1 1 404.343 -1.650 20 5 HABDMO [NH3+][C@@H]1NCN(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[C@H]2NCN[C@H]21 ZINC001173695778 1071782665 /nfs/dbraw/zinc/78/26/65/1071782665.db2.gz QSOSOFBMGFTMMW-ARFHVFGLSA-N 1 1 411.488 -1.260 20 5 HABDMO [NH3+][C@@H]1NCN(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[C@H]2NCN[C@@H]21 ZINC001173695783 1071782852 /nfs/dbraw/zinc/78/28/52/1071782852.db2.gz QSOSOFBMGFTMMW-BZUAXINKSA-N 1 1 411.488 -1.260 20 5 HABDMO [NH3+][C@@H]1NCN(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[C@@H]2NCN[C@@H]21 ZINC001173695785 1071782719 /nfs/dbraw/zinc/78/27/19/1071782719.db2.gz QSOSOFBMGFTMMW-OAGGEKHMSA-N 1 1 411.488 -1.260 20 5 HABDMO [NH3+][C@@H]1NCN(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[C@@H]2NCN[C@H]21 ZINC001173695786 1071782792 /nfs/dbraw/zinc/78/27/92/1071782792.db2.gz QSOSOFBMGFTMMW-XHSDSOJGSA-N 1 1 411.488 -1.260 20 5 HABDMO