smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@@H]2C1 ZINC000284942546 532008483 /nfs/dbraw/zinc/00/84/83/532008483.db2.gz ILOPKSJUFTXRCJ-OLZOCXBDSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@@H]2C1 ZINC000284942546 532008486 /nfs/dbraw/zinc/00/84/86/532008486.db2.gz ILOPKSJUFTXRCJ-OLZOCXBDSA-N 1 1 375.834 1.342 10 5 GDBEMO COc1c(F)cc(S(=O)(=O)N[C@@H]2C[N@H+](C(C)C)C[C@H]2C)cc1[N+](=O)[O-] ZINC000249472920 531087361 /nfs/dbraw/zinc/08/73/61/531087361.db2.gz SMWTXJBEJSBUQS-ZWNOBZJWSA-N 1 1 375.422 1.750 10 5 GDBEMO O=[N+]([O-])c1cc(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)ccc1Br ZINC000247153321 531072642 /nfs/dbraw/zinc/07/26/42/531072642.db2.gz SZSHJMHGJRELEC-JTQLQIEISA-N 1 1 390.259 1.826 10 5 GDBEMO C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@H]2C1 ZINC000408027012 531212349 /nfs/dbraw/zinc/21/23/49/531212349.db2.gz IEWYUOSJUDEAHG-STQMWFEESA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@H]2C1 ZINC000408027012 531212354 /nfs/dbraw/zinc/21/23/54/531212354.db2.gz IEWYUOSJUDEAHG-STQMWFEESA-N 1 1 375.834 1.342 10 5 GDBEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@H]1C ZINC000174286583 530646050 /nfs/dbraw/zinc/64/60/50/530646050.db2.gz OSGSEWQWFBICRS-GHMZBOCLSA-N 1 1 386.246 1.884 10 5 GDBEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@H]1C ZINC000174286583 530646054 /nfs/dbraw/zinc/64/60/54/530646054.db2.gz OSGSEWQWFBICRS-GHMZBOCLSA-N 1 1 386.246 1.884 10 5 GDBEMO COCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1 ZINC000102823166 530830901 /nfs/dbraw/zinc/83/09/01/530830901.db2.gz XDITYTFDOZDUSS-LBPRGKRZSA-N 1 1 391.877 1.946 10 5 GDBEMO COCC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1 ZINC000102823166 530830904 /nfs/dbraw/zinc/83/09/04/530830904.db2.gz XDITYTFDOZDUSS-LBPRGKRZSA-N 1 1 391.877 1.946 10 5 GDBEMO C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@H]2C1 ZINC000285189358 532044598 /nfs/dbraw/zinc/04/45/98/532044598.db2.gz VIAFGBAFSHWRKK-QWHCGFSZSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@H]2C1 ZINC000285189358 532044602 /nfs/dbraw/zinc/04/46/02/532044602.db2.gz VIAFGBAFSHWRKK-QWHCGFSZSA-N 1 1 375.834 1.342 10 5 GDBEMO CC[N@H+]1CCC[C@@H]1CN(C)S(=O)(=O)c1cc(F)c(OC)c([N+](=O)[O-])c1 ZINC000187290131 530870738 /nfs/dbraw/zinc/87/07/38/530870738.db2.gz HERWRVRIHWEINP-LLVKDONJSA-N 1 1 375.422 1.847 10 5 GDBEMO O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)c1 ZINC000246695380 645096065 /nfs/dbraw/zinc/09/60/65/645096065.db2.gz ZAHAZDAKSKKZNB-NSHDSACASA-N 1 1 390.259 1.826 10 5 GDBEMO C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@@H]2C1 ZINC000284942541 532008757 /nfs/dbraw/zinc/00/87/57/532008757.db2.gz ILOPKSJUFTXRCJ-CHWSQXEVSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@@H]2C1 ZINC000284942541 532008764 /nfs/dbraw/zinc/00/87/64/532008764.db2.gz ILOPKSJUFTXRCJ-CHWSQXEVSA-N 1 1 375.834 1.342 10 5 GDBEMO O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000193626364 530990985 /nfs/dbraw/zinc/99/09/85/530990985.db2.gz IRBIHAQNINTPLA-LLVKDONJSA-N 1 1 390.259 1.826 10 5 GDBEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)c2ccc([N+](=O)[O-])cc2Br)cn1 ZINC000181332682 530781346 /nfs/dbraw/zinc/78/13/46/530781346.db2.gz LYQKXOIPQXBEHP-CQSZACIVSA-N 1 1 394.229 1.878 10 5 GDBEMO Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@@H]3CC[N@@H+](C)C[C@@H]32)cc1[N+](=O)[O-] ZINC000408028554 531212473 /nfs/dbraw/zinc/21/24/73/531212473.db2.gz PSXVEIGCFGPLLO-LSDHHAIUSA-N 1 1 389.861 1.650 10 5 GDBEMO Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@@H]3CC[N@H+](C)C[C@@H]32)cc1[N+](=O)[O-] ZINC000408028554 531212479 /nfs/dbraw/zinc/21/24/79/531212479.db2.gz PSXVEIGCFGPLLO-LSDHHAIUSA-N 1 1 389.861 1.650 10 5 GDBEMO COc1c(F)cc(S(=O)(=O)N[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)cc1[N+](=O)[O-] ZINC000249472917 531087241 /nfs/dbraw/zinc/08/72/41/531087241.db2.gz SMWTXJBEJSBUQS-GXFFZTMASA-N 1 1 375.422 1.750 10 5 GDBEMO COCC[N@@H+](CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C[C@@H](O)COC ZINC000036147891 205007632 /nfs/dbraw/zinc/00/76/32/205007632.db2.gz BBMQJWLESUUVIY-OAHLLOKOSA-N 1 1 380.401 1.143 10 5 GDBEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2Br)C[C@@H]1C ZINC000180575773 530767976 /nfs/dbraw/zinc/76/79/76/530767976.db2.gz YNDSYCVPKBDGHA-WDEREUQCSA-N 1 1 386.246 1.884 10 5 GDBEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2Br)C[C@@H]1C ZINC000180575773 530767981 /nfs/dbraw/zinc/76/79/81/530767981.db2.gz YNDSYCVPKBDGHA-WDEREUQCSA-N 1 1 386.246 1.884 10 5 GDBEMO COc1c(F)cc(S(=O)(=O)N[C@H]2C[N@H+](C(C)C)C[C@H]2C)cc1[N+](=O)[O-] ZINC000187233790 530868800 /nfs/dbraw/zinc/86/88/00/530868800.db2.gz SMWTXJBEJSBUQS-MFKMUULPSA-N 1 1 375.422 1.750 10 5 GDBEMO Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@@H]3CC[N@@H+](C)C[C@H]32)cc1[N+](=O)[O-] ZINC000408028553 531212455 /nfs/dbraw/zinc/21/24/55/531212455.db2.gz PSXVEIGCFGPLLO-HUUCEWRRSA-N 1 1 389.861 1.650 10 5 GDBEMO Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@@H]3CC[N@H+](C)C[C@H]32)cc1[N+](=O)[O-] ZINC000408028553 531212460 /nfs/dbraw/zinc/21/24/60/531212460.db2.gz PSXVEIGCFGPLLO-HUUCEWRRSA-N 1 1 389.861 1.650 10 5 GDBEMO O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)c1 ZINC000264737894 531199448 /nfs/dbraw/zinc/19/94/48/531199448.db2.gz JFAPJGIMWUNRGG-NSHDSACASA-N 1 1 390.259 1.826 10 5 GDBEMO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)c(Br)c1 ZINC000269484892 531678857 /nfs/dbraw/zinc/67/88/57/531678857.db2.gz PWKVFWHTWJEKOG-NSHDSACASA-N 1 1 390.259 1.826 10 5 GDBEMO CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000302049974 532043424 /nfs/dbraw/zinc/04/34/24/532043424.db2.gz WWCBSMWSNYVRKM-LBPRGKRZSA-N 1 1 377.272 1.946 10 5 GDBEMO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)c(Br)c1 ZINC000269484009 531677371 /nfs/dbraw/zinc/67/73/71/531677371.db2.gz PWKVFWHTWJEKOG-LLVKDONJSA-N 1 1 390.259 1.826 10 5 GDBEMO Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@H]3CC[N@@H+](C)C[C@@H]32)cc1[N+](=O)[O-] ZINC000408028552 531212197 /nfs/dbraw/zinc/21/21/97/531212197.db2.gz PSXVEIGCFGPLLO-GJZGRUSLSA-N 1 1 389.861 1.650 10 5 GDBEMO Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@H]3CC[N@H+](C)C[C@@H]32)cc1[N+](=O)[O-] ZINC000408028552 531212200 /nfs/dbraw/zinc/21/22/00/531212200.db2.gz PSXVEIGCFGPLLO-GJZGRUSLSA-N 1 1 389.861 1.650 10 5 GDBEMO O=[N+]([O-])c1cc(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)ccc1Br ZINC000178337013 530719662 /nfs/dbraw/zinc/71/96/62/530719662.db2.gz SZSHJMHGJRELEC-SNVBAGLBSA-N 1 1 390.259 1.826 10 5 GDBEMO CC[N@H+]1CCC[C@H]1CN(C)S(=O)(=O)c1cc(F)c(OC)c([N+](=O)[O-])c1 ZINC000187290150 530870673 /nfs/dbraw/zinc/87/06/73/530870673.db2.gz HERWRVRIHWEINP-NSHDSACASA-N 1 1 375.422 1.847 10 5 GDBEMO C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@@H]2C1 ZINC000408027006 531212414 /nfs/dbraw/zinc/21/24/14/531212414.db2.gz IEWYUOSJUDEAHG-CHWSQXEVSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@@H]2C1 ZINC000408027006 531212419 /nfs/dbraw/zinc/21/24/19/531212419.db2.gz IEWYUOSJUDEAHG-CHWSQXEVSA-N 1 1 375.834 1.342 10 5 GDBEMO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)cc1Br ZINC000252441867 531090405 /nfs/dbraw/zinc/09/04/05/531090405.db2.gz AZDWCSLGGUTOEK-JTQLQIEISA-N 1 1 390.259 1.826 10 5 GDBEMO C[NH+]1CCN(C(=O)[C@@H]2CCCN2c2ncc([N+](=O)[O-])cc2Br)CC1 ZINC000301527730 532034899 /nfs/dbraw/zinc/03/48/99/532034899.db2.gz JVNRUIIKOFTXMT-ZDUSSCGKSA-N 1 1 398.261 1.495 10 5 GDBEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2Br)C[C@H]1C ZINC000180575757 530768000 /nfs/dbraw/zinc/76/80/00/530768000.db2.gz YNDSYCVPKBDGHA-GHMZBOCLSA-N 1 1 386.246 1.884 10 5 GDBEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2Br)C[C@H]1C ZINC000180575757 530768002 /nfs/dbraw/zinc/76/80/02/530768002.db2.gz YNDSYCVPKBDGHA-GHMZBOCLSA-N 1 1 386.246 1.884 10 5 GDBEMO O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000247232362 531073417 /nfs/dbraw/zinc/07/34/17/531073417.db2.gz DBPCQJCECKFHRE-NSHDSACASA-N 1 1 390.259 1.826 10 5 GDBEMO C[C@H](O)C[N@@H+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@@H]1C ZINC000246761588 531069323 /nfs/dbraw/zinc/06/93/23/531069323.db2.gz OSGSEWQWFBICRS-QWRGUYRKSA-N 1 1 386.246 1.884 10 5 GDBEMO C[C@H](O)C[N@H+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@@H]1C ZINC000246761588 531069327 /nfs/dbraw/zinc/06/93/27/531069327.db2.gz OSGSEWQWFBICRS-QWRGUYRKSA-N 1 1 386.246 1.884 10 5 GDBEMO C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@@H]2C1 ZINC000408027007 531212396 /nfs/dbraw/zinc/21/23/96/531212396.db2.gz IEWYUOSJUDEAHG-OLZOCXBDSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@@H]2C1 ZINC000408027007 531212400 /nfs/dbraw/zinc/21/24/00/531212400.db2.gz IEWYUOSJUDEAHG-OLZOCXBDSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@H]2C1 ZINC000284942552 532008039 /nfs/dbraw/zinc/00/80/39/532008039.db2.gz ILOPKSJUFTXRCJ-QWHCGFSZSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@H]2C1 ZINC000284942552 532008046 /nfs/dbraw/zinc/00/80/46/532008046.db2.gz ILOPKSJUFTXRCJ-QWHCGFSZSA-N 1 1 375.834 1.342 10 5 GDBEMO COCC[N@@H+](CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C[C@H](O)COC ZINC000036147888 570549576 /nfs/dbraw/zinc/54/95/76/570549576.db2.gz BBMQJWLESUUVIY-HNNXBMFYSA-N 1 1 380.401 1.143 10 5 GDBEMO C[C@H](O)C[N@@H+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@H]1C ZINC000246761564 531069493 /nfs/dbraw/zinc/06/94/93/531069493.db2.gz OSGSEWQWFBICRS-MNOVXSKESA-N 1 1 386.246 1.884 10 5 GDBEMO C[C@H](O)C[N@H+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@H]1C ZINC000246761564 531069497 /nfs/dbraw/zinc/06/94/97/531069497.db2.gz OSGSEWQWFBICRS-MNOVXSKESA-N 1 1 386.246 1.884 10 5 GDBEMO C[N@H+]1CCO[C@H]2CN(c3ccc(I)cc3[N+](=O)[O-])C[C@@H]21 ZINC000153178545 531164089 /nfs/dbraw/zinc/16/40/89/531164089.db2.gz HRBWFNOPDARORU-STQMWFEESA-N 1 1 389.193 1.719 10 5 GDBEMO C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@H]2C1 ZINC000284942559 532008147 /nfs/dbraw/zinc/00/81/47/532008147.db2.gz ILOPKSJUFTXRCJ-STQMWFEESA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3Cl)[C@H]2C1 ZINC000284942559 532008159 /nfs/dbraw/zinc/00/81/59/532008159.db2.gz ILOPKSJUFTXRCJ-STQMWFEESA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CCO[C@@H]2CN(c3ccc(I)cc3[N+](=O)[O-])C[C@H]21 ZINC000301645368 532037982 /nfs/dbraw/zinc/03/79/82/532037982.db2.gz HRBWFNOPDARORU-CHWSQXEVSA-N 1 1 389.193 1.719 10 5 GDBEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)c2ccc([N+](=O)[O-])cc2Br)cn1 ZINC000181332668 530781749 /nfs/dbraw/zinc/78/17/49/530781749.db2.gz LYQKXOIPQXBEHP-AWEZNQCLSA-N 1 1 394.229 1.878 10 5 GDBEMO COCC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1 ZINC000102823167 530831056 /nfs/dbraw/zinc/83/10/56/530831056.db2.gz XDITYTFDOZDUSS-GFCCVEGCSA-N 1 1 391.877 1.946 10 5 GDBEMO COCC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1 ZINC000102823167 530831058 /nfs/dbraw/zinc/83/10/58/530831058.db2.gz XDITYTFDOZDUSS-GFCCVEGCSA-N 1 1 391.877 1.946 10 5 GDBEMO O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171770331 530602458 /nfs/dbraw/zinc/60/24/58/530602458.db2.gz DBPCQJCECKFHRE-LLVKDONJSA-N 1 1 390.259 1.826 10 5 GDBEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)c2cc(Br)cc([N+](=O)[O-])c2)cn1 ZINC000181452297 530783811 /nfs/dbraw/zinc/78/38/11/530783811.db2.gz NKMHYMMBEMOEEI-CQSZACIVSA-N 1 1 394.229 1.878 10 5 GDBEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@@H]1C ZINC000174286596 530646019 /nfs/dbraw/zinc/64/60/19/530646019.db2.gz OSGSEWQWFBICRS-WDEREUQCSA-N 1 1 386.246 1.884 10 5 GDBEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)C[C@@H]1C ZINC000174286596 530646022 /nfs/dbraw/zinc/64/60/22/530646022.db2.gz OSGSEWQWFBICRS-WDEREUQCSA-N 1 1 386.246 1.884 10 5 GDBEMO O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)c1 ZINC000264737892 531199496 /nfs/dbraw/zinc/19/94/96/531199496.db2.gz JFAPJGIMWUNRGG-LLVKDONJSA-N 1 1 390.259 1.826 10 5 GDBEMO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)cc1Br ZINC000171771211 530602782 /nfs/dbraw/zinc/60/27/82/530602782.db2.gz AZDWCSLGGUTOEK-SNVBAGLBSA-N 1 1 390.259 1.826 10 5 GDBEMO C[N@H+]1CCO[C@@H]2CN(c3ccc(I)cc3[N+](=O)[O-])C[C@@H]21 ZINC000153178644 531163892 /nfs/dbraw/zinc/16/38/92/531163892.db2.gz HRBWFNOPDARORU-QWHCGFSZSA-N 1 1 389.193 1.719 10 5 GDBEMO Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@H]3CC[N@@H+](C)C[C@H]32)cc1[N+](=O)[O-] ZINC000408028551 531211621 /nfs/dbraw/zinc/21/16/21/531211621.db2.gz PSXVEIGCFGPLLO-CABCVRRESA-N 1 1 389.861 1.650 10 5 GDBEMO Cc1c(Cl)cc(S(=O)(=O)N2CCO[C@H]3CC[N@H+](C)C[C@H]32)cc1[N+](=O)[O-] ZINC000408028551 531211628 /nfs/dbraw/zinc/21/16/28/531211628.db2.gz PSXVEIGCFGPLLO-CABCVRRESA-N 1 1 389.861 1.650 10 5 GDBEMO C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@@H]2C1 ZINC000285189356 532044986 /nfs/dbraw/zinc/04/49/86/532044986.db2.gz VIAFGBAFSHWRKK-OLZOCXBDSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@@H]2C1 ZINC000285189356 532044993 /nfs/dbraw/zinc/04/49/93/532044993.db2.gz VIAFGBAFSHWRKK-OLZOCXBDSA-N 1 1 375.834 1.342 10 5 GDBEMO CN(C[C@@H](O)C[NH+]1CCN(C)CC1)c1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000302049973 532043822 /nfs/dbraw/zinc/04/38/22/532043822.db2.gz WWCBSMWSNYVRKM-GFCCVEGCSA-N 1 1 377.272 1.946 10 5 GDBEMO O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)c1 ZINC000173135077 644888115 /nfs/dbraw/zinc/88/81/15/644888115.db2.gz ZAHAZDAKSKKZNB-LLVKDONJSA-N 1 1 390.259 1.826 10 5 GDBEMO C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@H]2C1 ZINC000408027008 531212438 /nfs/dbraw/zinc/21/24/38/531212438.db2.gz IEWYUOSJUDEAHG-QWHCGFSZSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])[C@H]2C1 ZINC000408027008 531212442 /nfs/dbraw/zinc/21/24/42/531212442.db2.gz IEWYUOSJUDEAHG-QWHCGFSZSA-N 1 1 375.834 1.342 10 5 GDBEMO C[NH+]1CCN(C(=O)[C@H]2CCCN2c2ncc([N+](=O)[O-])cc2Br)CC1 ZINC000301527728 532034389 /nfs/dbraw/zinc/03/43/89/532034389.db2.gz JVNRUIIKOFTXMT-CYBMUJFWSA-N 1 1 398.261 1.495 10 5 GDBEMO C[N@H+]1CCO[C@H]2CN(c3ccc(I)cc3[N+](=O)[O-])C[C@H]21 ZINC000301645369 532038627 /nfs/dbraw/zinc/03/86/27/532038627.db2.gz HRBWFNOPDARORU-OLZOCXBDSA-N 1 1 389.193 1.719 10 5 GDBEMO COc1c(F)cc(S(=O)(=O)N[C@H]2C[N@H+](C(C)C)C[C@@H]2C)cc1[N+](=O)[O-] ZINC000187233812 530869028 /nfs/dbraw/zinc/86/90/28/530869028.db2.gz SMWTXJBEJSBUQS-GWCFXTLKSA-N 1 1 375.422 1.750 10 5 GDBEMO Cn1cc([C@@H]2C[NH2+]CCN2C(=O)c2cc(Br)cc([N+](=O)[O-])c2)cn1 ZINC000181452275 530783803 /nfs/dbraw/zinc/78/38/03/530783803.db2.gz NKMHYMMBEMOEEI-AWEZNQCLSA-N 1 1 394.229 1.878 10 5 GDBEMO C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@@H]2C1 ZINC000285189354 532044620 /nfs/dbraw/zinc/04/46/20/532044620.db2.gz VIAFGBAFSHWRKK-CHWSQXEVSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@@H]2C1 ZINC000285189354 532044622 /nfs/dbraw/zinc/04/46/22/532044622.db2.gz VIAFGBAFSHWRKK-CHWSQXEVSA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@H]2C1 ZINC000285189360 532044444 /nfs/dbraw/zinc/04/44/44/532044444.db2.gz VIAFGBAFSHWRKK-STQMWFEESA-N 1 1 375.834 1.342 10 5 GDBEMO C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3c(Cl)cccc3[N+](=O)[O-])[C@H]2C1 ZINC000285189360 532044453 /nfs/dbraw/zinc/04/44/53/532044453.db2.gz VIAFGBAFSHWRKK-STQMWFEESA-N 1 1 375.834 1.342 10 5 GDBEMO O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000249702000 531089122 /nfs/dbraw/zinc/08/91/22/531089122.db2.gz IRBIHAQNINTPLA-NSHDSACASA-N 1 1 390.259 1.826 10 5 GDBEMO