smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1CN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC[N@H+]1C[C@H](C)O ZINC000245698690 178375741 /nfs/dbraw/zinc/37/57/41/178375741.db2.gz CRVCXLRCYBJKER-ZFWWWQNUSA-N 1 1 367.446 1.889 10 5 FDBEMO O=C1[C@H]([NH+]2CCC(n3cncn3)CC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000067378850 172009465 /nfs/dbraw/zinc/00/94/65/172009465.db2.gz ANXUDJXMCFCOGI-MRXNPFEDSA-N 1 1 356.386 1.629 10 5 FDBEMO CC[N@H+]1CCC[C@@H]1CN(C)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21 ZINC000175543514 174012063 /nfs/dbraw/zinc/01/20/63/174012063.db2.gz XOXYYKKDGSJWFC-CYBMUJFWSA-N 1 1 362.386 1.445 10 5 FDBEMO C[C@H]1CN(C(=O)NCCc2ccc([N+](=O)[O-])cc2)C[C@H]1[NH+]1CCOCC1 ZINC000175709763 174021244 /nfs/dbraw/zinc/02/12/44/174021244.db2.gz HJMOPHPZFBEYMB-WMLDXEAASA-N 1 1 362.430 1.499 10 5 FDBEMO Cc1c([N+](=O)[O-])cc(C(=O)N2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000175960864 174040338 /nfs/dbraw/zinc/04/03/38/174040338.db2.gz DTLMAQQWIFLUHN-WDEREUQCSA-N 1 1 366.374 1.339 10 5 FDBEMO Cc1c([N+](=O)[O-])cc(C(=O)N2CC[N@H+](C[C@@H](C)O)[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000175960864 174040339 /nfs/dbraw/zinc/04/03/39/174040339.db2.gz DTLMAQQWIFLUHN-WDEREUQCSA-N 1 1 366.374 1.339 10 5 FDBEMO CC(C)[N@@H+]1C[C@H](NS(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000180044676 258361212 /nfs/dbraw/zinc/36/12/12/258361212.db2.gz ZQLYGFJLRWCUDM-BBRMVZONSA-N 1 1 355.460 1.785 10 5 FDBEMO Cc1cn2c([nH+]1)CC[C@H](Nc1ccc([N+](=O)[O-])cc1S(C)(=O)=O)C2 ZINC000302623078 259044009 /nfs/dbraw/zinc/04/40/09/259044009.db2.gz HLLPLGVQQUYFNQ-NSHDSACASA-N 1 1 350.400 1.930 10 5 FDBEMO CCOCC[N@H+]1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)C[C@H]1CC ZINC000110560644 524103845 /nfs/dbraw/zinc/10/38/45/524103845.db2.gz NNFHOAAEENYPNP-GFCCVEGCSA-N 1 1 351.407 1.026 10 5 FDBEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)C[C@H]1C ZINC000174353146 524547057 /nfs/dbraw/zinc/54/70/57/524547057.db2.gz FDDPSUGWOAIYET-ZIAGYGMSSA-N 1 1 373.413 1.308 10 5 FDBEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)C[C@H]1C ZINC000174353146 524547064 /nfs/dbraw/zinc/54/70/64/524547064.db2.gz FDDPSUGWOAIYET-ZIAGYGMSSA-N 1 1 373.413 1.308 10 5 FDBEMO CC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)CC[N@H+]1C[C@@H](C)O ZINC000174621103 524657089 /nfs/dbraw/zinc/65/70/89/524657089.db2.gz MCRCPDBZHPDHLF-ZIAGYGMSSA-N 1 1 364.446 1.578 10 5 FDBEMO CC[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000174976459 524818655 /nfs/dbraw/zinc/81/86/55/524818655.db2.gz XQJLBJJBXYUPKF-XJKSGUPXSA-N 1 1 370.413 1.874 10 5 FDBEMO COCC[N@@H+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)C[C@H]1C ZINC000117286236 525303744 /nfs/dbraw/zinc/30/37/44/525303744.db2.gz WCTBJTSBKASYBS-CYBMUJFWSA-N 1 1 350.419 1.454 10 5 FDBEMO COCC[N@H+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)C[C@H]1C ZINC000117286236 525303753 /nfs/dbraw/zinc/30/37/53/525303753.db2.gz WCTBJTSBKASYBS-CYBMUJFWSA-N 1 1 350.419 1.454 10 5 FDBEMO CC[C@H]1CN(C(=O)CCn2cc([N+](=O)[O-])nc2C)CC[N@H+]1CCOC ZINC000117305960 525315609 /nfs/dbraw/zinc/31/56/09/525315609.db2.gz OJBNNXWNUXSKLQ-AWEZNQCLSA-N 1 1 353.423 1.059 10 5 FDBEMO CC[C@H]1CN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC[N@H+]1CCOC ZINC000106116352 525609374 /nfs/dbraw/zinc/60/93/74/525609374.db2.gz WMIIDZMDLXCQBR-HOCLYGCPSA-N 1 1 364.446 1.964 10 5 FDBEMO CC[C@H]1CN([C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])CC[N@H+]1CCOC ZINC000106115973 525609740 /nfs/dbraw/zinc/60/97/40/525609740.db2.gz FOIBSHUGZIFZMR-GJZGRUSLSA-N 1 1 364.446 1.964 10 5 FDBEMO CC[C@@H]1CN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)CC[N@H+]1CCOC ZINC000106115751 525610178 /nfs/dbraw/zinc/61/01/78/525610178.db2.gz IHRPLLBYTVEGHI-OAHLLOKOSA-N 1 1 364.446 1.884 10 5 FDBEMO CC[C@@H](O)C[NH+]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])CC1 ZINC000106394589 525711403 /nfs/dbraw/zinc/71/14/03/525711403.db2.gz XRQJYJXAMYLXCO-CQSZACIVSA-N 1 1 350.419 1.312 10 5 FDBEMO CC[C@H](O)C[NH+]1CCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)CC1 ZINC000106394414 525712042 /nfs/dbraw/zinc/71/20/42/525712042.db2.gz WKXGJBXNLVONFT-KRWDZBQOSA-N 1 1 364.446 1.702 10 5 FDBEMO COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171939280 526187006 /nfs/dbraw/zinc/18/70/06/526187006.db2.gz LIJPTOYNPLHSJL-SNVBAGLBSA-N 1 1 350.331 1.574 10 5 FDBEMO CC[C@@H]1CN(C(=O)NCCc2ccc([N+](=O)[O-])cc2)CC[N@H+]1C[C@@H](C)O ZINC000184941424 536192731 /nfs/dbraw/zinc/19/27/31/536192731.db2.gz WGESPHFARGARKV-GDBMZVCRSA-N 1 1 364.446 1.624 10 5 FDBEMO NC(=O)c1ccc(C[N@@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c([N+](=O)[O-])c1 ZINC000188119259 536283282 /nfs/dbraw/zinc/28/32/82/536283282.db2.gz AWGBZHZXWGURQL-GJZGRUSLSA-N 1 1 361.423 1.963 10 5 FDBEMO C[C@H](O)C[N@H+]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C[C@@H]1C ZINC000246745218 537017295 /nfs/dbraw/zinc/01/72/95/537017295.db2.gz NIVPSTAUUXXBFB-KBPBESRZSA-N 1 1 350.419 1.310 10 5 FDBEMO CCOCC[N@@H+]1CCN([C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])C[C@H]1C ZINC000246911522 537049890 /nfs/dbraw/zinc/04/98/90/537049890.db2.gz AFCSOLQWFBLNSD-CABCVRRESA-N 1 1 364.446 1.964 10 5 FDBEMO CCOCC[N@H+]1CCN([C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])C[C@H]1C ZINC000246911522 537049894 /nfs/dbraw/zinc/04/98/94/537049894.db2.gz AFCSOLQWFBLNSD-CABCVRRESA-N 1 1 364.446 1.964 10 5 FDBEMO CC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2OC)CC[N@@H+]1C[C@H](C)O ZINC000246976584 537061856 /nfs/dbraw/zinc/06/18/56/537061856.db2.gz UEUHVISKMDPYNR-QWHCGFSZSA-N 1 1 351.403 1.521 10 5 FDBEMO CC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2OC)CC[N@H+]1C[C@H](C)O ZINC000246976584 537061859 /nfs/dbraw/zinc/06/18/59/537061859.db2.gz UEUHVISKMDPYNR-QWHCGFSZSA-N 1 1 351.403 1.521 10 5 FDBEMO Cc1c(C(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@H]2C)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000247361671 537113352 /nfs/dbraw/zinc/11/33/52/537113352.db2.gz OOZNZACCFFDAPC-MLGOLLRUSA-N 1 1 372.429 1.942 10 5 FDBEMO CCOCC[N@@H+]1CCN(CC(=O)N(C)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000247543850 537131633 /nfs/dbraw/zinc/13/16/33/537131633.db2.gz DHJUNSCLYYBFEJ-OAHLLOKOSA-N 1 1 364.446 1.600 10 5 FDBEMO CCOCC[N@H+]1CCN(CC(=O)N(C)c2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000247543850 537131635 /nfs/dbraw/zinc/13/16/35/537131635.db2.gz DHJUNSCLYYBFEJ-OAHLLOKOSA-N 1 1 364.446 1.600 10 5 FDBEMO CC[C@@H]1CN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)CC[N@H+]1C[C@H](C)O ZINC000247609344 537140574 /nfs/dbraw/zinc/14/05/74/537140574.db2.gz MDMCWLREYHRZFV-GOEBONIOSA-N 1 1 364.446 1.700 10 5 FDBEMO CC[C@@H]1C[N@H+](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)CCN1C[C@H](C)O ZINC000247609344 537140576 /nfs/dbraw/zinc/14/05/76/537140576.db2.gz MDMCWLREYHRZFV-GOEBONIOSA-N 1 1 364.446 1.700 10 5 FDBEMO CC[C@@H]1C[N@@H+](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)CCN1C[C@H](C)O ZINC000247609344 537140580 /nfs/dbraw/zinc/14/05/80/537140580.db2.gz MDMCWLREYHRZFV-GOEBONIOSA-N 1 1 364.446 1.700 10 5 FDBEMO C[C@H](O)C[N@H+]1CCN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000247779137 537150021 /nfs/dbraw/zinc/15/00/21/537150021.db2.gz RMAXKZHGILMVBC-KGLIPLIRSA-N 1 1 350.419 1.310 10 5 FDBEMO C[C@H](O)CN1CC[N@H+](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000247779137 537150022 /nfs/dbraw/zinc/15/00/22/537150022.db2.gz RMAXKZHGILMVBC-KGLIPLIRSA-N 1 1 350.419 1.310 10 5 FDBEMO C[C@H](O)CN1CC[N@@H+](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C[C@H]1C ZINC000247779137 537150023 /nfs/dbraw/zinc/15/00/23/537150023.db2.gz RMAXKZHGILMVBC-KGLIPLIRSA-N 1 1 350.419 1.310 10 5 FDBEMO COCC[N@@H+]1CCN([C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000247875309 537155657 /nfs/dbraw/zinc/15/56/57/537155657.db2.gz YKFSOOVXOGJBRS-ZIAGYGMSSA-N 1 1 350.419 1.574 10 5 FDBEMO COCC[N@H+]1CCN([C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000247875309 537155659 /nfs/dbraw/zinc/15/56/59/537155659.db2.gz YKFSOOVXOGJBRS-ZIAGYGMSSA-N 1 1 350.419 1.574 10 5 FDBEMO CCCC(=O)N[C@@H]1CCC[N@@H+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])C1 ZINC000248455262 537184233 /nfs/dbraw/zinc/18/42/33/537184233.db2.gz KVQVIMCCRQILLF-HUUCEWRRSA-N 1 1 365.430 1.715 10 5 FDBEMO COc1cc(S(=O)(=O)N2C[C@H]3CCC[N@H+]3C[C@H]2C)ccc1[N+](=O)[O-] ZINC000150814591 173382504 /nfs/dbraw/zinc/38/25/04/173382504.db2.gz PMUPCNLFRQYINM-VXGBXAGGSA-N 1 1 355.416 1.461 10 5 FDBEMO COc1cc(S(=O)(=O)N[C@H]2C[N@H+](C(C)C)C[C@@H]2C)ccc1[N+](=O)[O-] ZINC000150822660 173382595 /nfs/dbraw/zinc/38/25/95/173382595.db2.gz NEAGPDZMXXVSJY-AAEUAGOBSA-N 1 1 357.432 1.610 10 5 FDBEMO COc1ccc(OCC[N@@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000177232810 174116661 /nfs/dbraw/zinc/11/66/61/174116661.db2.gz GJTJNNIOVLJXLK-YOEHRIQHSA-N 1 1 365.430 1.635 10 5 FDBEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CCOc2ccccc2[N+](=O)[O-])C[C@H]1C ZINC000174344860 524545203 /nfs/dbraw/zinc/54/52/03/524545203.db2.gz KGTZATMCLIEEJA-ZIAGYGMSSA-N 1 1 351.403 1.277 10 5 FDBEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)C[C@H]1C ZINC000174350440 524549163 /nfs/dbraw/zinc/54/91/63/524549163.db2.gz VZJCYLACUWTDDC-CHWSQXEVSA-N 1 1 350.419 1.188 10 5 FDBEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(C)C)C[C@H]1C ZINC000174350440 524549168 /nfs/dbraw/zinc/54/91/68/524549168.db2.gz VZJCYLACUWTDDC-CHWSQXEVSA-N 1 1 350.419 1.188 10 5 FDBEMO CC[C@@H]1CN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])CC[N@H+]1C[C@@H](C)O ZINC000174647042 524672384 /nfs/dbraw/zinc/67/23/84/524672384.db2.gz LOVIKCMANBAEDT-HUUCEWRRSA-N 1 1 364.446 1.335 10 5 FDBEMO NC(=O)c1ccc(N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000116871055 525238086 /nfs/dbraw/zinc/23/80/86/525238086.db2.gz OWCXFYZXASZVNS-GOSISDBHSA-N 1 1 370.409 1.549 10 5 FDBEMO CCOc1ccc(C(=O)N2CC[N@H+](CCOC)[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000117288055 525305293 /nfs/dbraw/zinc/30/52/93/525305293.db2.gz LSDINQZEZJMKCG-ZDUSSCGKSA-N 1 1 351.403 1.786 10 5 FDBEMO CCOc1ccc(C(=O)N2CC[N@@H+](CCOC)[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000117288055 525305306 /nfs/dbraw/zinc/30/53/06/525305306.db2.gz LSDINQZEZJMKCG-ZDUSSCGKSA-N 1 1 351.403 1.786 10 5 FDBEMO COCC[N@@H+]1CCN(C(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]1C ZINC000117296529 525310306 /nfs/dbraw/zinc/31/03/06/525310306.db2.gz BCBCWBLYAQYXPQ-CQSZACIVSA-N 1 1 373.413 1.573 10 5 FDBEMO COCC[N@H+]1CCN(C(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]1C ZINC000117296529 525310310 /nfs/dbraw/zinc/31/03/10/525310310.db2.gz BCBCWBLYAQYXPQ-CQSZACIVSA-N 1 1 373.413 1.573 10 5 FDBEMO COCC[N@@H+]1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1C ZINC000106107588 525596944 /nfs/dbraw/zinc/59/69/44/525596944.db2.gz ZUPRIXVRCRILNF-CYBMUJFWSA-N 1 1 361.402 1.797 10 5 FDBEMO COCC[N@H+]1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)C[C@H]1C ZINC000106107588 525596950 /nfs/dbraw/zinc/59/69/50/525596950.db2.gz ZUPRIXVRCRILNF-CYBMUJFWSA-N 1 1 361.402 1.797 10 5 FDBEMO COCC[N@@H+]1CCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C[C@H]1C 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CCOCC[N@@H+]1CCN(C(=O)COc2cccc([N+](=O)[O-])c2)C[C@@H]1CC ZINC000116771478 525212507 /nfs/dbraw/zinc/21/25/07/525212507.db2.gz YMAJBQNKMWRVAV-HNNXBMFYSA-N 1 1 365.430 1.933 10 5 FDBEMO CCOCC[N@H+]1CCN(C(=O)COc2cccc([N+](=O)[O-])c2)C[C@@H]1CC ZINC000116771478 525212508 /nfs/dbraw/zinc/21/25/08/525212508.db2.gz YMAJBQNKMWRVAV-HNNXBMFYSA-N 1 1 365.430 1.933 10 5 FDBEMO COCC[N@@H+]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C[C@H]1C ZINC000117292991 525306285 /nfs/dbraw/zinc/30/62/85/525306285.db2.gz YQHQPDFGGOLQIB-CQSZACIVSA-N 1 1 350.419 1.576 10 5 FDBEMO COCC[N@H+]1CCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C[C@H]1C ZINC000117292991 525306292 /nfs/dbraw/zinc/30/62/92/525306292.db2.gz YQHQPDFGGOLQIB-CQSZACIVSA-N 1 1 350.419 1.576 10 5 FDBEMO CC[C@@H]1CN(CC(=O)N(C)c2ccc([N+](=O)[O-])cc2)CC[N@H+]1C[C@@H](C)O ZINC000106102957 525588231 /nfs/dbraw/zinc/58/82/31/525588231.db2.gz KVUHSBVJVZFDNP-HUUCEWRRSA-N 1 1 364.446 1.335 10 5 FDBEMO CC[C@@H]1CN([C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC[N@H+]1C[C@@H](C)O 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