smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000055543117 214328189 /nfs/dbraw/zinc/32/81/89/214328189.db2.gz LNXZYAGQBUONSI-LLVKDONJSA-N 1 1 326.780 3.023 50 5 EGBAMO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000055543117 214328191 /nfs/dbraw/zinc/32/81/91/214328191.db2.gz LNXZYAGQBUONSI-LLVKDONJSA-N 1 1 326.780 3.023 50 5 EGBAMO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+](C)Cc1ccccc1 ZINC000002735108 452719439 /nfs/dbraw/zinc/71/94/39/452719439.db2.gz ZTYXHAXLMISSDS-UHFFFAOYSA-N 1 1 343.383 3.064 50 5 EGBAMO O=C([C@@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCCC1 ZINC000054991959 453955347 /nfs/dbraw/zinc/95/53/47/453955347.db2.gz UWUPNYRXVDINFS-QGZVFWFLSA-N 1 1 345.443 3.209 50 5 EGBAMO O=[N+]([O-])c1cccc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)c1 ZINC000004700408 210251955 /nfs/dbraw/zinc/25/19/55/210251955.db2.gz QOXVOJOFKGEISY-WEVVVXLNSA-N 1 1 337.423 3.426 50 5 EGBAMO O=[N+]([O-])c1ccc([C@H]2[NH2+]Cc3cc4c(cc3-n3cccc32)OCO4)cc1 ZINC000055231371 280369575 /nfs/dbraw/zinc/36/95/75/280369575.db2.gz JVTHMZUEQJNSIJ-LJQANCHMSA-N 1 1 349.346 3.307 50 5 EGBAMO c1ccc2c(c1)c1nc3ccccc3nc1n2CC[NH+]1CCOCC1 ZINC000019727275 453658350 /nfs/dbraw/zinc/65/83/50/453658350.db2.gz MFVLXWUDVQMAHA-UHFFFAOYSA-N 1 1 332.407 3.070 50 5 EGBAMO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004989168 452830735 /nfs/dbraw/zinc/83/07/35/452830735.db2.gz QYQPCTATNIOOLD-PYUISTEWSA-N 1 1 345.443 3.188 50 5 EGBAMO COc1ccc(CC[N@@H+](C)Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000019606577 212051221 /nfs/dbraw/zinc/05/12/21/212051221.db2.gz JITMSHNCRCKIPJ-UHFFFAOYSA-N 1 1 330.384 3.287 50 5 EGBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2[N+](=O)[O-])N3)C1 ZINC000000544753 277187311 /nfs/dbraw/zinc/18/73/11/277187311.db2.gz JKSQDTZFWSLABO-CQSZACIVSA-N 1 1 344.396 3.073 50 5 EGBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2[N+](=O)[O-])N3)C1 ZINC000000544753 277187312 /nfs/dbraw/zinc/18/73/12/277187312.db2.gz JKSQDTZFWSLABO-CQSZACIVSA-N 1 1 344.396 3.073 50 5 EGBAMO CCOc1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000055543572 132195512 /nfs/dbraw/zinc/19/55/12/132195512.db2.gz VAPKGELVWIGQIE-UHFFFAOYSA-N 1 1 341.411 3.316 50 5 EGBAMO O=[N+]([O-])c1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019842146 212075713 /nfs/dbraw/zinc/07/57/13/212075713.db2.gz WKKYZXNLDOUGHY-UHFFFAOYSA-N 1 1 341.436 3.088 50 5 EGBAMO CCOc1ccccc1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000055543834 132196288 /nfs/dbraw/zinc/19/62/88/132196288.db2.gz AHZCBXWIKSSUBH-UHFFFAOYSA-N 1 1 341.411 3.316 50 5 EGBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)N3)C1 ZINC000004995497 277187344 /nfs/dbraw/zinc/18/73/44/277187344.db2.gz DTSYYPUEZXTUCV-CQSZACIVSA-N 1 1 344.396 3.073 50 5 EGBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)N3)C1 ZINC000004995497 277187346 /nfs/dbraw/zinc/18/73/46/277187346.db2.gz DTSYYPUEZXTUCV-CQSZACIVSA-N 1 1 344.396 3.073 50 5 EGBAMO CN1CCC([N@@H+](C)Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000004985721 452830619 /nfs/dbraw/zinc/83/06/19/452830619.db2.gz ASUCIABPQJDWAU-UHFFFAOYSA-N 1 1 329.400 3.381 50 5 EGBAMO CN(Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)C1CC[NH+](C)CC1 ZINC000004985721 452830622 /nfs/dbraw/zinc/83/06/22/452830622.db2.gz ASUCIABPQJDWAU-UHFFFAOYSA-N 1 1 329.400 3.381 50 5 EGBAMO CCc1ccc(C[NH+]2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000004170370 452795000 /nfs/dbraw/zinc/79/50/00/452795000.db2.gz YIWWIJOOCPHOCR-UHFFFAOYSA-N 1 1 339.439 3.475 50 5 EGBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)N3)C1 ZINC000004981434 277187201 /nfs/dbraw/zinc/18/72/01/277187201.db2.gz RRIDJHCAVXRZRD-AWEZNQCLSA-N 1 1 344.396 3.073 50 5 EGBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)N3)C1 ZINC000004981434 277187202 /nfs/dbraw/zinc/18/72/02/277187202.db2.gz RRIDJHCAVXRZRD-AWEZNQCLSA-N 1 1 344.396 3.073 50 5 EGBAMO O=[N+]([O-])c1ccc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000004978528 452829440 /nfs/dbraw/zinc/82/94/40/452829440.db2.gz PBUWBAYZBDDLRU-QPJJXVBHSA-N 1 1 337.423 3.426 50 5 EGBAMO O=C([C@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCCCCC1 ZINC000004745102 210267821 /nfs/dbraw/zinc/26/78/21/210267821.db2.gz AJDZLYNGPYTDNR-KRWDZBQOSA-N 1 1 345.443 3.209 50 5 EGBAMO Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC[NH+]1CCOCC1 ZINC000019877823 453659732 /nfs/dbraw/zinc/65/97/32/453659732.db2.gz GGOHFJAXUJJYNI-UHFFFAOYSA-N 1 1 346.434 3.378 50 5 EGBAMO O=[N+]([O-])c1ccc(C[NH+]2CCN(c3ccc4ccccc4n3)CC2)cc1 ZINC000000190862 452530581 /nfs/dbraw/zinc/53/05/81/452530581.db2.gz QJBZOZMCUNYRQI-UHFFFAOYSA-N 1 1 348.406 3.465 50 5 EGBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)N3)C1 ZINC000004995496 277187339 /nfs/dbraw/zinc/18/73/39/277187339.db2.gz DTSYYPUEZXTUCV-AWEZNQCLSA-N 1 1 344.396 3.073 50 5 EGBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)N3)C1 ZINC000004995496 277187341 /nfs/dbraw/zinc/18/73/41/277187341.db2.gz DTSYYPUEZXTUCV-AWEZNQCLSA-N 1 1 344.396 3.073 50 5 EGBAMO O=[N+]([O-])c1ccccc1C[NH2+]C1CCN(Cc2ccccc2)CC1 ZINC000023424932 212377404 /nfs/dbraw/zinc/37/74/04/212377404.db2.gz DENHVMGXLUWONG-UHFFFAOYSA-N 1 1 325.412 3.349 50 5 EGBAMO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1[N+](=O)[O-])[N@@H+](C)CC2 ZINC000002172581 258049494 /nfs/dbraw/zinc/04/94/94/258049494.db2.gz XEZXULDMQFMWKQ-QGZVFWFLSA-N 1 1 342.395 3.384 50 5 EGBAMO C[NH+](C)CCN1CCN(c2ccnc3cc4ccccc4cc32)CC1 ZINC000022298928 1291212322 /nfs/dbraw/zinc/21/23/22/1291212322.db2.gz VYSOYXTYHXYAPM-UHFFFAOYSA-N 1 1 334.467 3.072 50 5 EGBAMO CC(C)(C)OC(=O)NC1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000052909333 214153947 /nfs/dbraw/zinc/15/39/47/214153947.db2.gz HIXPBNNVJPCMSF-UHFFFAOYSA-N 1 1 335.404 3.084 50 5 EGBAMO O=[N+]([O-])c1ccccc1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000004977498 210346140 /nfs/dbraw/zinc/34/61/40/210346140.db2.gz DUAVZTPOHKKPCE-RMKNXTFCSA-N 1 1 337.423 3.426 50 5 EGBAMO CCN(CC)C(=O)[C@H]1CCC[N@@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004989169 452830564 /nfs/dbraw/zinc/83/05/64/452830564.db2.gz QYQPCTATNIOOLD-JEJOPICUSA-N 1 1 345.443 3.188 50 5 EGBAMO CC(C)(C)OC(=O)NC1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000038985490 453942699 /nfs/dbraw/zinc/94/26/99/453942699.db2.gz PAPJULZEPRQBDR-UHFFFAOYSA-N 1 1 335.404 3.084 50 5 EGBAMO O=C([C@@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCCCCC1 ZINC000004745105 210266861 /nfs/dbraw/zinc/26/68/61/210266861.db2.gz AJDZLYNGPYTDNR-QGZVFWFLSA-N 1 1 345.443 3.209 50 5 EGBAMO O=[N+]([O-])c1ccc([C@@H]2[NH2+]Cc3cc4c(cc3-n3cccc32)OCO4)cc1 ZINC000055231373 214292599 /nfs/dbraw/zinc/29/25/99/214292599.db2.gz JVTHMZUEQJNSIJ-IBGZPJMESA-N 1 1 349.346 3.307 50 5 EGBAMO CCOC(=O)[C@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000055543119 214328588 /nfs/dbraw/zinc/32/85/88/214328588.db2.gz LNXZYAGQBUONSI-NSHDSACASA-N 1 1 326.780 3.023 50 5 EGBAMO CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000055543119 214328592 /nfs/dbraw/zinc/32/85/92/214328592.db2.gz LNXZYAGQBUONSI-NSHDSACASA-N 1 1 326.780 3.023 50 5 EGBAMO O=[N+]([O-])c1cccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000019842167 212075768 /nfs/dbraw/zinc/07/57/68/212075768.db2.gz ZKUNMXVWYUXFNJ-UHFFFAOYSA-N 1 1 341.436 3.088 50 5 EGBAMO O=C([C@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCCC1 ZINC000054991957 214263955 /nfs/dbraw/zinc/26/39/55/214263955.db2.gz UWUPNYRXVDINFS-KRWDZBQOSA-N 1 1 345.443 3.209 50 5 EGBAMO Cc1ccc(C[NH+]2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000000121067 452514436 /nfs/dbraw/zinc/51/44/36/452514436.db2.gz YLRBZPFTZPMOCB-UHFFFAOYSA-N 1 1 325.412 3.221 50 5 EGBAMO COc1ccc(CC[N@@H+](C)Cc2cccc([N+](=O)[O-])c2)cc1OC ZINC000019606762 212051317 /nfs/dbraw/zinc/05/13/17/212051317.db2.gz GKIVJUXVGMWLDN-UHFFFAOYSA-N 1 1 330.384 3.287 50 5 EGBAMO COc1cc2c(cc1OC)[C@H](Cc1ccccc1[N+](=O)[O-])[N@@H+](C)CC2 ZINC000002172585 258049553 /nfs/dbraw/zinc/04/95/53/258049553.db2.gz XEZXULDMQFMWKQ-KRWDZBQOSA-N 1 1 342.395 3.384 50 5 EGBAMO CCOc1ccccc1N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000055542910 132195378 /nfs/dbraw/zinc/19/53/78/132195378.db2.gz YZGMXWBPEGGFID-UHFFFAOYSA-N 1 1 341.411 3.316 50 5 EGBAMO COc1cc(C[N@@H+](C)CCc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000019632782 212052359 /nfs/dbraw/zinc/05/23/59/212052359.db2.gz RHKOYSBGTMNUJW-UHFFFAOYSA-N 1 1 330.384 3.287 50 5 EGBAMO C[N@@H+](CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1 ZINC000021981698 212267174 /nfs/dbraw/zinc/26/71/74/212267174.db2.gz BDCVRCLAXLOSLH-UHFFFAOYSA-N 1 1 345.355 3.056 50 5 in-vitro EGBAMO