smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]CCOCCN[C@H](C)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000600712192 460575256 /nfs/dbraw/zinc/57/52/56/460575256.db2.gz UPHGYBBBUXGKKX-CYBMUJFWSA-N 1 3 349.456 3.210 10 5 EGBEHO CC[C@@H]([NH2+]CCCN1CCN(C(C)C)CC1)c1cccc([N+](=O)[O-])c1 ZINC000192789902 455694030 /nfs/dbraw/zinc/69/40/30/455694030.db2.gz UIZRPANIKMOIRR-LJQANCHMSA-N 1 3 348.491 3.052 10 5 EGBEHO CC1(C)C[C@@H]([NH2+]C[C@H]2CNCCC2(F)F)c2cc([N+](=O)[O-])ccc21 ZINC000925778500 1325297643 /nfs/dbraw/zinc/29/76/43/1325297643.db2.gz SNUSZNNLLSGXSO-IAQYHMDHSA-N 1 3 339.386 3.152 10 5 EGBEHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])[NH2+]C[C@H]1CCN(CC)C1 ZINC000271071232 275237796 /nfs/dbraw/zinc/23/77/96/275237796.db2.gz FFDSEOHPWITIRI-CABCVRRESA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])NC[C@H]1CC[N@H+](CC)C1 ZINC000271071232 275237797 /nfs/dbraw/zinc/23/77/97/275237797.db2.gz FFDSEOHPWITIRI-CABCVRRESA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])NC[C@H]1CC[N@@H+](CC)C1 ZINC000271071232 275237798 /nfs/dbraw/zinc/23/77/98/275237798.db2.gz FFDSEOHPWITIRI-CABCVRRESA-N 1 3 337.489 3.397 10 5 EGBEHO CC1(C)C(c2ccccc2)[N+](=O)C(c2ccccc2[N+](=O)[O-])N1O ZINC000004189899 276099159 /nfs/dbraw/zinc/09/91/59/276099159.db2.gz MHNVPICVDIYWQS-INIZCTEOSA-N 1 3 327.340 3.076 10 5 EGBEHO C[N@@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])[C@@H]2CCC[C@@H]21 ZINC000552283384 315211035 /nfs/dbraw/zinc/21/10/35/315211035.db2.gz BLUBVBBRLPKOOR-JYJNAYRXSA-N 1 3 337.851 3.253 10 5 EGBEHO C[N@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])[C@@H]2CCC[C@@H]21 ZINC000552283384 315211038 /nfs/dbraw/zinc/21/10/38/315211038.db2.gz BLUBVBBRLPKOOR-JYJNAYRXSA-N 1 3 337.851 3.253 10 5 EGBEHO CCC[C@@H]([NH2+]C[C@@H]1CNCCC1(F)F)c1cccc([N+](=O)[O-])c1 ZINC000925778973 1325296542 /nfs/dbraw/zinc/29/65/42/1325296542.db2.gz LCVMPCZGQQQYCS-DZGCQCFKSA-N 1 3 327.375 3.270 10 5 EGBEHO [NH3+]C[C@@H]1CC[C@@H](N[C@H](c2ccccc2)c2cccc([N+](=O)[O-])c2)C1 ZINC000423509360 458447775 /nfs/dbraw/zinc/44/77/75/458447775.db2.gz OSKSLYFLCJKPEL-LSBZLQRGSA-N 1 3 325.412 3.401 10 5 EGBEHO Cc1ccc([N+](=O)[O-])cc1[C@H](C)N1CCC(CO[C@@H]2CC[NH2+]C2)CC1 ZINC000600757231 460592681 /nfs/dbraw/zinc/59/26/81/460592681.db2.gz STXDBAVHGDQKBT-MAUKXSAKSA-N 1 3 347.459 3.055 10 5 EGBEHO Cc1ccc([N+](=O)[O-])c(NCC2(N3CCCCC3)CC[NH+](C)CC2)c1 ZINC000301546543 456143601 /nfs/dbraw/zinc/14/36/01/456143601.db2.gz FDRCMCRSMGGRAQ-UHFFFAOYSA-N 1 3 346.475 3.265 10 5 EGBEHO O=[N+]([O-])c1ccccc1-c1ccc(CN[C@@H]2CC23CC[NH2+]CC3)o1 ZINC000591281598 459346913 /nfs/dbraw/zinc/34/69/13/459346913.db2.gz CRPDRFJNZYZUOL-QGZVFWFLSA-N 1 3 327.384 3.087 10 5 EGBEHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])NCC[C@@H]([NH3+])C(C)C ZINC000596652071 459714951 /nfs/dbraw/zinc/71/49/51/459714951.db2.gz GAIUUCJQYRWXFB-UONOGXRCSA-N 1 3 325.478 3.429 10 5 EGBEHO C[C@@H]1CNCC[C@H]1[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000414942325 309110418 /nfs/dbraw/zinc/11/04/18/309110418.db2.gz MMOJFYLFAOUJED-MLGOLLRUSA-N 1 3 331.441 3.411 10 5 EGBEHO C[C@H]1CCNC[C@@H]1[NH2+]Cc1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000414908885 309108695 /nfs/dbraw/zinc/10/86/95/309108695.db2.gz BMQLRDPNSFNOAP-WFASDCNBSA-N 1 3 331.441 3.411 10 5 EGBEHO O=[N+]([O-])c1ccc(CN2CCC[C@H](C3CC[NH2+]CC3)C2)c(Cl)c1 ZINC000594735621 459145196 /nfs/dbraw/zinc/14/51/96/459145196.db2.gz LLJDPJDVQNEFQF-AWEZNQCLSA-N 1 3 337.851 3.460 10 5 EGBEHO C[C@H]1CCNC[C@H]1[NH2+]Cc1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000414908884 309108630 /nfs/dbraw/zinc/10/86/30/309108630.db2.gz BMQLRDPNSFNOAP-SWLSCSKDSA-N 1 3 331.441 3.411 10 5 EGBEHO [NH3+]C[C@@H]1CC[C@H](N[C@H](c2ccccc2)c2cccc([N+](=O)[O-])c2)C1 ZINC000423509355 309403701 /nfs/dbraw/zinc/40/37/01/309403701.db2.gz OSKSLYFLCJKPEL-DKSSEZFCSA-N 1 3 325.412 3.401 10 5 EGBEHO C[C@H]1CNCC[C@H]1[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000414942319 309110330 /nfs/dbraw/zinc/11/03/30/309110330.db2.gz MMOJFYLFAOUJED-BLLLJJGKSA-N 1 3 331.441 3.411 10 5 EGBEHO Cc1cc([N+](=O)[O-])ccc1CN1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 ZINC000261747103 455939574 /nfs/dbraw/zinc/93/95/74/455939574.db2.gz PUFUHOROMNTGOO-MJGOQNOKSA-N 1 3 325.412 3.078 10 5 EGBEHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])[NH2+]C[C@@H]1CCN(CC)C1 ZINC000271071235 275237763 /nfs/dbraw/zinc/23/77/63/275237763.db2.gz FFDSEOHPWITIRI-GJZGRUSLSA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])NC[C@@H]1CC[N@H+](CC)C1 ZINC000271071235 275237764 /nfs/dbraw/zinc/23/77/64/275237764.db2.gz FFDSEOHPWITIRI-GJZGRUSLSA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@@H](CSc1ccccc1[N+](=O)[O-])NC[C@@H]1CC[N@@H+](CC)C1 ZINC000271071235 275237765 /nfs/dbraw/zinc/23/77/65/275237765.db2.gz FFDSEOHPWITIRI-GJZGRUSLSA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NCC[C@@H]([NH3+])C(C)C ZINC000596652072 459715114 /nfs/dbraw/zinc/71/51/14/459715114.db2.gz GAIUUCJQYRWXFB-ZIAGYGMSSA-N 1 3 325.478 3.429 10 5 EGBEHO CC[C@H]([NH2+]CCCN1CCN(C(C)C)CC1)c1cccc([N+](=O)[O-])c1 ZINC000192789887 455693349 /nfs/dbraw/zinc/69/33/49/455693349.db2.gz UIZRPANIKMOIRR-IBGZPJMESA-N 1 3 348.491 3.052 10 5 EGBEHO [NH3+]CC1(CCN[C@@H](c2ccccc2)c2cccc([N+](=O)[O-])c2)CC1 ZINC000593318941 459839721 /nfs/dbraw/zinc/83/97/21/459839721.db2.gz HMNGQQYRBJKQJK-SFHVURJKSA-N 1 3 325.412 3.403 10 5 EGBEHO CC1(C)C[C@@H]([NH2+]C[C@@H]2CNCCC2(F)F)c2cc([N+](=O)[O-])ccc21 ZINC000925778502 1325297985 /nfs/dbraw/zinc/29/79/85/1325297985.db2.gz SNUSZNNLLSGXSO-XHDPSFHLSA-N 1 3 339.386 3.152 10 5 EGBEHO Cc1ccc(C[NH2+]C[C@@H]2CN(C)C[C@H]2c2ccccc2)cc1[N+](=O)[O-] ZINC000592376470 459584781 /nfs/dbraw/zinc/58/47/81/459584781.db2.gz RHZRTSRUATZQIF-MOPGFXCFSA-N 1 3 339.439 3.338 10 5 EGBEHO [NH3+]C[C@@H]1CC[C@@H](N[C@@H](c2ccccc2)c2cccc([N+](=O)[O-])c2)C1 ZINC000423509352 309403642 /nfs/dbraw/zinc/40/36/42/309403642.db2.gz OSKSLYFLCJKPEL-BJZITVGISA-N 1 3 325.412 3.401 10 5 EGBEHO O=[N+]([O-])c1ccccc1/C=C\CN1CCC[C@H](C2CC[NH2+]CC2)C1 ZINC000594735685 459145898 /nfs/dbraw/zinc/14/58/98/459145898.db2.gz NAOFJCWBEJGIFU-CJISVDGZSA-N 1 3 329.444 3.320 10 5 EGBEHO CC[C@@H](NCc1cccc2c1CC[NH2+]C2)c1cccc([N+](=O)[O-])c1 ZINC000595891596 459476895 /nfs/dbraw/zinc/47/68/95/459476895.db2.gz IYDSWLXUMHNYIS-LJQANCHMSA-N 1 3 325.412 3.481 10 5 EGBEHO C[NH2+]Cc1ccccc1CN[C@@H]1CCCc2ccc([N+](=O)[O-])cc21 ZINC000593323062 459841142 /nfs/dbraw/zinc/84/11/42/459841142.db2.gz OTBHKZAQHMIEBC-LJQANCHMSA-N 1 3 325.412 3.481 10 5 EGBEHO C[C@@H]1CCNC[C@@H]1[NH2+]Cc1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000414908882 309108610 /nfs/dbraw/zinc/10/86/10/309108610.db2.gz BMQLRDPNSFNOAP-DOMZBBRYSA-N 1 3 331.441 3.411 10 5 EGBEHO C[N@@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])[C@@H]2CCC[C@H]21 ZINC000552283383 315210775 /nfs/dbraw/zinc/21/07/75/315210775.db2.gz BLUBVBBRLPKOOR-HRCADAONSA-N 1 3 337.851 3.253 10 5 EGBEHO C[N@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])[C@@H]2CCC[C@H]21 ZINC000552283383 315210777 /nfs/dbraw/zinc/21/07/77/315210777.db2.gz BLUBVBBRLPKOOR-HRCADAONSA-N 1 3 337.851 3.253 10 5 EGBEHO CC[C@H](NCc1cccc2c1CC[NH2+]C2)c1cccc([N+](=O)[O-])c1 ZINC000595891594 459476838 /nfs/dbraw/zinc/47/68/38/459476838.db2.gz IYDSWLXUMHNYIS-IBGZPJMESA-N 1 3 325.412 3.481 10 5 EGBEHO C[NH2+]Cc1ccccc1CN[C@H]1CCCc2ccc([N+](=O)[O-])cc21 ZINC000593323061 459841593 /nfs/dbraw/zinc/84/15/93/459841593.db2.gz OTBHKZAQHMIEBC-IBGZPJMESA-N 1 3 325.412 3.481 10 5 EGBEHO CC[C@H](CSc1ccccc1[N+](=O)[O-])[NH2+]C[C@H]1CCN(CC)C1 ZINC000271071238 275237909 /nfs/dbraw/zinc/23/79/09/275237909.db2.gz FFDSEOHPWITIRI-HUUCEWRRSA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC[C@H]1CC[N@H+](CC)C1 ZINC000271071238 275237910 /nfs/dbraw/zinc/23/79/10/275237910.db2.gz FFDSEOHPWITIRI-HUUCEWRRSA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC[C@H]1CC[N@@H+](CC)C1 ZINC000271071238 275237911 /nfs/dbraw/zinc/23/79/11/275237911.db2.gz FFDSEOHPWITIRI-HUUCEWRRSA-N 1 3 337.489 3.397 10 5 EGBEHO C[NH+](C)CCCCNCc1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000264989252 535831889 /nfs/dbraw/zinc/83/18/89/535831889.db2.gz WROGFDDQIZMAQP-UHFFFAOYSA-N 1 3 334.445 3.150 10 5 EGBEHO C[N@@H+]1CC[C@@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])CC1(C)C ZINC000598971822 460109508 /nfs/dbraw/zinc/10/95/08/460109508.db2.gz GGTUJUWEFGYIOA-CQSZACIVSA-N 1 3 325.840 3.253 10 5 EGBEHO C[N@H+]1CC[C@@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])CC1(C)C ZINC000598971822 460109512 /nfs/dbraw/zinc/10/95/12/460109512.db2.gz GGTUJUWEFGYIOA-CQSZACIVSA-N 1 3 325.840 3.253 10 5 EGBEHO C[NH+](C)[C@H]1C[C@@H](CNCc2csc(-c3cccc([N+](=O)[O-])c3)n2)C1 ZINC000594522985 459079535 /nfs/dbraw/zinc/07/95/35/459079535.db2.gz UMVIJENDJYACNB-DRQUAOQDSA-N 1 3 346.456 3.148 10 5 EGBEHO CC[C@H](CSc1ccccc1[N+](=O)[O-])[NH2+]C[C@@H]1CCN(CC)C1 ZINC000271071242 275237914 /nfs/dbraw/zinc/23/79/14/275237914.db2.gz FFDSEOHPWITIRI-LSDHHAIUSA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC[C@@H]1CC[N@H+](CC)C1 ZINC000271071242 275237915 /nfs/dbraw/zinc/23/79/15/275237915.db2.gz FFDSEOHPWITIRI-LSDHHAIUSA-N 1 3 337.489 3.397 10 5 EGBEHO CC[C@H](CSc1ccccc1[N+](=O)[O-])NC[C@@H]1CC[N@@H+](CC)C1 ZINC000271071242 275237916 /nfs/dbraw/zinc/23/79/16/275237916.db2.gz FFDSEOHPWITIRI-LSDHHAIUSA-N 1 3 337.489 3.397 10 5 EGBEHO O=[N+]([O-])c1cccc([C@H](NCC[C@@H]2CC[NH2+]C2)c2ccccc2)c1 ZINC000423251359 309392267 /nfs/dbraw/zinc/39/22/67/309392267.db2.gz RVZUOCAXTDOHQG-HNAYVOBHSA-N 1 3 325.412 3.273 10 5 EGBEHO Cc1ccc([C@H](C)NCc2cccc3c2CC[NH2+]C3)cc1[N+](=O)[O-] ZINC000595890531 459476406 /nfs/dbraw/zinc/47/64/06/459476406.db2.gz DVAUKIYRCLRPRB-AWEZNQCLSA-N 1 3 325.412 3.400 10 5 EGBEHO Cc1cc([N+](=O)[O-])ccc1C[NH2+]C[C@@H]1CN(C)C[C@H]1c1ccccc1 ZINC000592376416 459584287 /nfs/dbraw/zinc/58/42/87/459584287.db2.gz JYIJDLZKIFKADF-QUCCMNQESA-N 1 3 339.439 3.338 10 5 EGBEHO O=[N+]([O-])c1ccccc1-c1ccc(CN[C@H]2CC23CC[NH2+]CC3)o1 ZINC000591281597 459346893 /nfs/dbraw/zinc/34/68/93/459346893.db2.gz CRPDRFJNZYZUOL-KRWDZBQOSA-N 1 3 327.384 3.087 10 5 EGBEHO CC1(C)C[C@H]([NH3+])C[C@@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000925631374 1325239718 /nfs/dbraw/zinc/23/97/18/1325239718.db2.gz XQRVKIURIWSYRT-ZIAGYGMSSA-N 1 3 325.840 3.286 10 5 EGBEHO CC1(C)C[C@H]([NH2+]C[C@@H]2CNCCC2(F)F)c2cc([N+](=O)[O-])ccc21 ZINC000925778501 1325297774 /nfs/dbraw/zinc/29/77/74/1325297774.db2.gz SNUSZNNLLSGXSO-NHYWBVRUSA-N 1 3 339.386 3.152 10 5 EGBEHO C[NH2+]CCOCCN[C@@H](C)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000600712193 460574748 /nfs/dbraw/zinc/57/47/48/460574748.db2.gz UPHGYBBBUXGKKX-ZDUSSCGKSA-N 1 3 349.456 3.210 10 5 EGBEHO O=[N+]([O-])c1ccccc1CN(CCC1C[C@H]2CC[C@@H](C1)[NH2+]2)C1CC1 ZINC000923370605 1322742562 /nfs/dbraw/zinc/74/25/62/1322742562.db2.gz WKAWYWPVTXAOGC-ZXFUBFMLSA-N 1 3 329.444 3.480 10 5 EGBEHO O=[N+]([O-])c1ccccc1/C=C\CN1CCC[C@@H](C2CC[NH2+]CC2)C1 ZINC000594735688 459146695 /nfs/dbraw/zinc/14/66/95/459146695.db2.gz NAOFJCWBEJGIFU-VDNIUXDYSA-N 1 3 329.444 3.320 10 5 EGBEHO C[C@H]1CNCC[C@@H]1[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000414942322 309110376 /nfs/dbraw/zinc/11/03/76/309110376.db2.gz MMOJFYLFAOUJED-LRDDRELGSA-N 1 3 331.441 3.411 10 5 EGBEHO [NH3+]C[C@@H]1CC[C@H](N[C@@H](c2ccccc2)c2cccc([N+](=O)[O-])c2)C1 ZINC000423509358 309403676 /nfs/dbraw/zinc/40/36/76/309403676.db2.gz OSKSLYFLCJKPEL-LJHODMEESA-N 1 3 325.412 3.401 10 5 EGBEHO C[N@@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])[C@H]2CCC[C@H]21 ZINC000552283385 315210762 /nfs/dbraw/zinc/21/07/62/315210762.db2.gz BLUBVBBRLPKOOR-OWCLPIDISA-N 1 3 337.851 3.253 10 5 EGBEHO C[N@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])[C@H]2CCC[C@H]21 ZINC000552283385 315210766 /nfs/dbraw/zinc/21/07/66/315210766.db2.gz BLUBVBBRLPKOOR-OWCLPIDISA-N 1 3 337.851 3.253 10 5 EGBEHO C[C@@H](NCCOCCC[NH3+])c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000600709983 460574572 /nfs/dbraw/zinc/57/45/72/460574572.db2.gz LVJVKAXYCXUAEW-CYBMUJFWSA-N 1 3 349.456 3.339 10 5 EGBEHO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)N1CCC(CO[C@@H]2CC[NH2+]C2)CC1 ZINC000600757228 460592393 /nfs/dbraw/zinc/59/23/93/460592393.db2.gz STXDBAVHGDQKBT-CRAIPNDOSA-N 1 3 347.459 3.055 10 5 EGBEHO [NH3+]CC1(CCN[C@H](c2ccccc2)c2cccc([N+](=O)[O-])c2)CC1 ZINC000593318936 459839455 /nfs/dbraw/zinc/83/94/55/459839455.db2.gz HMNGQQYRBJKQJK-GOSISDBHSA-N 1 3 325.412 3.403 10 5 EGBEHO CC1(C)C[C@H]([NH2+]C[C@H]2CNCCC2(F)F)c2cc([N+](=O)[O-])ccc21 ZINC000925778323 1325297370 /nfs/dbraw/zinc/29/73/70/1325297370.db2.gz SNUSZNNLLSGXSO-ABAIWWIYSA-N 1 3 339.386 3.152 10 5 EGBEHO C[C@@H](NCC1CC[NH+](C2CCOCC2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000595050579 459228248 /nfs/dbraw/zinc/22/82/48/459228248.db2.gz SFFDAICPWICHAB-OAHLLOKOSA-N 1 3 347.459 3.136 10 5 EGBEHO C[N@@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])CC1(C)C ZINC000598971821 460109718 /nfs/dbraw/zinc/10/97/18/460109718.db2.gz GGTUJUWEFGYIOA-AWEZNQCLSA-N 1 3 325.840 3.253 10 5 EGBEHO C[N@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])CC1(C)C ZINC000598971821 460109722 /nfs/dbraw/zinc/10/97/22/460109722.db2.gz GGTUJUWEFGYIOA-AWEZNQCLSA-N 1 3 325.840 3.253 10 5 EGBEHO O=[N+]([O-])c1cccc(-c2ccc(CN[C@H]3CC34CC[NH2+]CC4)o2)c1 ZINC000591281624 459347337 /nfs/dbraw/zinc/34/73/37/459347337.db2.gz GBIMFYDYZNZKCH-KRWDZBQOSA-N 1 3 327.384 3.087 10 5 EGBEHO CC1(C)C(c2ccccc2)[N+](=O)C(c2ccccc2[N+](=O)[O-])N1O ZINC000004189903 452798059 /nfs/dbraw/zinc/79/80/59/452798059.db2.gz MHNVPICVDIYWQS-MRXNPFEDSA-N 1 3 327.340 3.076 10 5 EGBEHO O=[N+]([O-])c1ccccc1-c1ccc(CNCC[C@H]2CCC[NH2+]C2)o1 ZINC000414851294 309105557 /nfs/dbraw/zinc/10/55/57/309105557.db2.gz OHEULBVSPOPAMH-CQSZACIVSA-N 1 3 329.400 3.334 10 5 EGBEHO C[C@@H]1CCNC[C@H]1[NH2+]Cc1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000414908883 309108688 /nfs/dbraw/zinc/10/86/88/309108688.db2.gz BMQLRDPNSFNOAP-IUODEOHRSA-N 1 3 331.441 3.411 10 5 EGBEHO C[C@@H]1CNCC[C@@H]1[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000414942327 309110292 /nfs/dbraw/zinc/11/02/92/309110292.db2.gz MMOJFYLFAOUJED-WBMJQRKESA-N 1 3 331.441 3.411 10 5 EGBEHO O=[N+]([O-])c1cccc([C@H](NCC[C@H]2CC[NH2+]C2)c2ccccc2)c1 ZINC000423251358 309392421 /nfs/dbraw/zinc/39/24/21/309392421.db2.gz RVZUOCAXTDOHQG-DNVCBOLYSA-N 1 3 325.412 3.273 10 5 EGBEHO O=[N+]([O-])c1cccc([C@@H](NCC[C@@H]2CC[NH2+]C2)c2ccccc2)c1 ZINC000423251360 309392340 /nfs/dbraw/zinc/39/23/40/309392340.db2.gz RVZUOCAXTDOHQG-KXBFYZLASA-N 1 3 325.412 3.273 10 5 EGBEHO Cc1ccc(NCC2(N3CCCCC3)CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000301832521 456226850 /nfs/dbraw/zinc/22/68/50/456226850.db2.gz UGTWLWYMCKKZPQ-UHFFFAOYSA-N 1 3 346.475 3.265 10 5 EGBEHO CCOc1ccc([N+](=O)[O-])cc1CN1CCC[C@H](C2CC[NH2+]CC2)C1 ZINC000594734538 459145001 /nfs/dbraw/zinc/14/50/01/459145001.db2.gz AQRHSFMEOVYSHP-INIZCTEOSA-N 1 3 347.459 3.205 10 5 EGBEHO CN1C[C@@H](C[NH2+]Cc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1 ZINC000592376348 459584618 /nfs/dbraw/zinc/58/46/18/459584618.db2.gz AVUHRDFACSTZOL-MJGOQNOKSA-N 1 3 325.412 3.030 10 5 EGBEHO CCOc1ccc([N+](=O)[O-])cc1CNC1CCC(C)([NH+]2CCC2)CC1 ZINC000922848148 1322632087 /nfs/dbraw/zinc/63/20/87/1322632087.db2.gz OLGKRJBUJBADEO-UHFFFAOYSA-N 1 3 347.459 3.490 10 5 EGBEHO CC1(C)C[C@@H]([NH3+])C[C@@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000925631373 1325239624 /nfs/dbraw/zinc/23/96/24/1325239624.db2.gz XQRVKIURIWSYRT-UONOGXRCSA-N 1 3 325.840 3.286 10 5 EGBEHO CC1(C)C[C@@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])C[C@@H]([NH3+])C1 ZINC000925631372 1325240033 /nfs/dbraw/zinc/24/00/33/1325240033.db2.gz XQRVKIURIWSYRT-KGLIPLIRSA-N 1 3 325.840 3.286 10 5 EGBEHO O=[N+]([O-])c1ccccc1/C=C/CN1CCC[C@H](C2CC[NH2+]CC2)C1 ZINC000594735687 459146075 /nfs/dbraw/zinc/14/60/75/459146075.db2.gz NAOFJCWBEJGIFU-PXPSOEEZSA-N 1 3 329.444 3.320 10 5 EGBEHO O=[N+]([O-])c1cccc([C@@H](NCC[C@H]2CC[NH2+]C2)c2ccccc2)c1 ZINC000423251357 309392326 /nfs/dbraw/zinc/39/23/26/309392326.db2.gz RVZUOCAXTDOHQG-BEFAXECRSA-N 1 3 325.412 3.273 10 5 EGBEHO O=[N+]([O-])c1ccccc1/C=C/CN1CCC[C@@H](C2CC[NH2+]CC2)C1 ZINC000594735686 459146778 /nfs/dbraw/zinc/14/67/78/459146778.db2.gz NAOFJCWBEJGIFU-HNSSHINMSA-N 1 3 329.444 3.320 10 5 EGBEHO O=[N+]([O-])c1ccccc1-c1ccc(CNCC[C@@H]2CCC[NH2+]C2)o1 ZINC000414851292 309105554 /nfs/dbraw/zinc/10/55/54/309105554.db2.gz OHEULBVSPOPAMH-AWEZNQCLSA-N 1 3 329.400 3.334 10 5 EGBEHO Cc1ccc([C@@H](C)NCc2ccc3c(c2)C[NH2+]CC3)cc1[N+](=O)[O-] ZINC000576165724 460081620 /nfs/dbraw/zinc/08/16/20/460081620.db2.gz RGXHTQOLNNOTTH-CQSZACIVSA-N 1 3 325.412 3.400 10 5 EGBEHO Cc1ccc([N+](=O)[O-])cc1[C@H](C)N1CCC(CO[C@H]2CC[NH2+]C2)CC1 ZINC000600757235 460592602 /nfs/dbraw/zinc/59/26/02/460592602.db2.gz STXDBAVHGDQKBT-YJBOKZPZSA-N 1 3 347.459 3.055 10 5 EGBEHO CCC[C@H]([NH2+]C[C@H]1CNCCC1(F)F)c1cccc([N+](=O)[O-])c1 ZINC000925778974 1325297533 /nfs/dbraw/zinc/29/75/33/1325297533.db2.gz LCVMPCZGQQQYCS-HIFRSBDPSA-N 1 3 327.375 3.270 10 5 EGBEHO O=[N+]([O-])c1ccc(CN2CCC[C@@H](C3CC[NH2+]CC3)C2)c(Cl)c1 ZINC000594735622 459144737 /nfs/dbraw/zinc/14/47/37/459144737.db2.gz LLJDPJDVQNEFQF-CQSZACIVSA-N 1 3 337.851 3.460 10 5 EGBEHO CCC[NH+]1CCC(CN[C@@H](C)c2ccc([N+](=O)[O-])cc2OC)CC1 ZINC000595009663 459214447 /nfs/dbraw/zinc/21/44/47/459214447.db2.gz CRMDUCKLKFBBQB-AWEZNQCLSA-N 1 3 335.448 3.376 10 5 EGBEHO CC(C)(C)N1CCC([NH2+]CCc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1 ZINC000561784378 459483497 /nfs/dbraw/zinc/48/34/97/459483497.db2.gz ZTZVRBSDUHIHGG-UHFFFAOYSA-N 1 3 344.459 3.471 10 5 EGBEHO CC(C)(C)[NH+]1CCC(NCCc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1 ZINC000561784378 459483504 /nfs/dbraw/zinc/48/35/04/459483504.db2.gz ZTZVRBSDUHIHGG-UHFFFAOYSA-N 1 3 344.459 3.471 10 5 EGBEHO CCC[C@@H]([NH2+]C[C@H]1CNCCC1(F)F)c1cccc([N+](=O)[O-])c1 ZINC000925778975 1325296735 /nfs/dbraw/zinc/29/67/35/1325296735.db2.gz LCVMPCZGQQQYCS-UKRRQHHQSA-N 1 3 327.375 3.270 10 5 EGBEHO C[C@H](NCCOCCC[NH3+])c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000600709984 460575210 /nfs/dbraw/zinc/57/52/10/460575210.db2.gz LVJVKAXYCXUAEW-ZDUSSCGKSA-N 1 3 349.456 3.339 10 5 EGBEHO CCC[NH+]1CCC(CN[C@H](C)c2ccc([N+](=O)[O-])cc2OC)CC1 ZINC000595009665 459214597 /nfs/dbraw/zinc/21/45/97/459214597.db2.gz CRMDUCKLKFBBQB-CQSZACIVSA-N 1 3 335.448 3.376 10 5 EGBEHO C[C@H](NCC1CC[NH+](C2CCOCC2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000595050578 459228315 /nfs/dbraw/zinc/22/83/15/459228315.db2.gz SFFDAICPWICHAB-HNNXBMFYSA-N 1 3 347.459 3.136 10 5 EGBEHO CCC[C@H]([NH2+]C[C@@H]1CNCCC1(F)F)c1cccc([N+](=O)[O-])c1 ZINC000925778979 1325297397 /nfs/dbraw/zinc/29/73/97/1325297397.db2.gz LCVMPCZGQQQYCS-ZFWWWQNUSA-N 1 3 327.375 3.270 10 5 EGBEHO COc1ccc(-c2ccc(CNCCCC[NH+](C)C)o2)c([N+](=O)[O-])c1 ZINC000338709163 163327012 /nfs/dbraw/zinc/32/70/12/163327012.db2.gz RZBMAPRUAIPISQ-UHFFFAOYSA-N 1 3 347.415 3.295 10 5 EGBEHO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)N1CCC(CO[C@H]2CC[NH2+]C2)CC1 ZINC000600757233 460592860 /nfs/dbraw/zinc/59/28/60/460592860.db2.gz STXDBAVHGDQKBT-QAPCUYQASA-N 1 3 347.459 3.055 10 5 EGBEHO CCOc1ccc([N+](=O)[O-])cc1CN1CCC[C@@H](C2CC[NH2+]CC2)C1 ZINC000594734539 459145664 /nfs/dbraw/zinc/14/56/64/459145664.db2.gz AQRHSFMEOVYSHP-MRXNPFEDSA-N 1 3 347.459 3.205 10 5 EGBEHO Cc1ccc([C@@H](C)NCc2cccc3c2CC[NH2+]C3)cc1[N+](=O)[O-] ZINC000595890533 459476866 /nfs/dbraw/zinc/47/68/66/459476866.db2.gz DVAUKIYRCLRPRB-CQSZACIVSA-N 1 3 325.412 3.400 10 5 EGBEHO O=[N+]([O-])c1ccc(OCCCN2CCC(C[NH+]3CCCC3)CC2)cc1 ZINC000056494152 454061752 /nfs/dbraw/zinc/06/17/52/454061752.db2.gz GCYVNURYUOUJAQ-UHFFFAOYSA-N 1 3 347.459 3.172 10 5 EGBEHO CN1C[C@@H](C[NH2+]Cc2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2)C1 ZINC000592376497 459584503 /nfs/dbraw/zinc/58/45/03/459584503.db2.gz UBDLNAZHGKCACT-MJGOQNOKSA-N 1 3 325.412 3.030 10 5 EGBEHO C[N@@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])[C@H]2CCC[C@@H]21 ZINC000552283386 315210832 /nfs/dbraw/zinc/21/08/32/315210832.db2.gz BLUBVBBRLPKOOR-PMPSAXMXSA-N 1 3 337.851 3.253 10 5 EGBEHO C[N@H+]1CC[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])[C@H]2CCC[C@@H]21 ZINC000552283386 315210833 /nfs/dbraw/zinc/21/08/33/315210833.db2.gz BLUBVBBRLPKOOR-PMPSAXMXSA-N 1 3 337.851 3.253 10 5 EGBEHO Cc1ccc([C@H](C)NCc2ccc3c(c2)C[NH2+]CC3)cc1[N+](=O)[O-] ZINC000576165723 460082631 /nfs/dbraw/zinc/08/26/31/460082631.db2.gz RGXHTQOLNNOTTH-AWEZNQCLSA-N 1 3 325.412 3.400 10 5 EGBEHO O=[N+]([O-])c1cccc(-c2ccc(CN[C@@H]3CC34CC[NH2+]CC4)o2)c1 ZINC000591281625 459347296 /nfs/dbraw/zinc/34/72/96/459347296.db2.gz GBIMFYDYZNZKCH-QGZVFWFLSA-N 1 3 327.384 3.087 10 5 EGBEHO CC1(C)C[C@@H]([NH3+])C[C@H](NCCc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000925631371 1325239141 /nfs/dbraw/zinc/23/91/41/1325239141.db2.gz XQRVKIURIWSYRT-KBPBESRZSA-N 1 3 325.840 3.286 10 5 EGBEHO