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+]1CCC[C@@H](C[NH2+]CCc2ccccc2[N+](=O)[O-])C1 ZINC000062726507 523815120 /nfs/dbraw/zinc/81/51/20/523815120.db2.gz DRWULFYDOGURBZ-ZDUSSCGKSA-N 2 1 277.368 2.069 10 5 CEBEMP C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H]1CCC[N@H+](C)C1 ZINC000052926163 525535669 /nfs/dbraw/zinc/53/56/69/525535669.db2.gz RHALKVUYQOMSBP-OCCSQVGLSA-N 2 1 277.368 2.415 10 5 CEBEMP C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H]1CCC[N@@H+](C)C1 ZINC000052926163 525535675 /nfs/dbraw/zinc/53/56/75/525535675.db2.gz RHALKVUYQOMSBP-OCCSQVGLSA-N 2 1 277.368 2.415 10 5 CEBEMP C[N@@H+](CCc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[NH2+]CC1 ZINC000231669149 370486317 /nfs/dbraw/zinc/48/63/17/370486317.db2.gz GGHSJPCEKXLDAQ-AWEZNQCLSA-N 2 1 277.368 2.211 10 5 CEBEMP C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccc([N+](=O)[O-])cc1 ZINC000054628687 521955318 /nfs/dbraw/zinc/95/53/18/521955318.db2.gz UXIHYZVONAATTB-VHRNVKJDSA-N 2 1 289.379 2.352 10 5 CEBEMP C[N@@H+]1CCC[C@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000086819047 179348487 /nfs/dbraw/zinc/34/84/87/179348487.db2.gz MEPBAYIGEYNNLL-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@H+]1CCC[C@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000086819047 179348489 /nfs/dbraw/zinc/34/84/89/179348489.db2.gz MEPBAYIGEYNNLL-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[NH2+]CC1 ZINC000231463210 370480655 /nfs/dbraw/zinc/48/06/55/370480655.db2.gz BSUGMDMTNDGHCF-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[NH2+]CC1 ZINC000231463210 370480659 /nfs/dbraw/zinc/48/06/59/370480659.db2.gz BSUGMDMTNDGHCF-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP CC1(C)[C@H]2C[NH2+]C[C@H]2C[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000090334352 179964471 /nfs/dbraw/zinc/96/44/71/179964471.db2.gz CNWLFAYWGAMBMK-JSGCOSHPSA-N 2 1 275.352 2.025 10 5 CEBEMP CC1(C)[C@H]2C[NH2+]C[C@H]2C[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000090334352 179964473 /nfs/dbraw/zinc/96/44/73/179964473.db2.gz CNWLFAYWGAMBMK-JSGCOSHPSA-N 2 1 275.352 2.025 10 5 CEBEMP CNc1ccc(C[N@H+](C)C[C@H]2CC[NH+](C)C2)cc1[N+](=O)[O-] ZINC000071191129 176067715 /nfs/dbraw/zinc/06/77/15/176067715.db2.gz JPRNXOMAWLZDMJ-ZDUSSCGKSA-N 2 1 292.383 2.020 10 5 CEBEMP CNc1ccc(C[N@@H+](C)C[C@H]2CC[NH+](C)C2)cc1[N+](=O)[O-] ZINC000071191129 176067716 /nfs/dbraw/zinc/06/77/16/176067716.db2.gz JPRNXOMAWLZDMJ-ZDUSSCGKSA-N 2 1 292.383 2.020 10 5 CEBEMP CNc1ccc(C[NH+](C)C[C@H]2CC[N@H+](C)C2)cc1[N+](=O)[O-] ZINC000071191129 176067718 /nfs/dbraw/zinc/06/77/18/176067718.db2.gz JPRNXOMAWLZDMJ-ZDUSSCGKSA-N 2 1 292.383 2.020 10 5 CEBEMP CNc1ccc(C[NH+](C)C[C@H]2CC[N@@H+](C)C2)cc1[N+](=O)[O-] ZINC000071191129 176067719 /nfs/dbraw/zinc/06/77/19/176067719.db2.gz JPRNXOMAWLZDMJ-ZDUSSCGKSA-N 2 1 292.383 2.020 10 5 CEBEMP C[N@@H+](CCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[NH2+]CC1 ZINC000231669143 370486305 /nfs/dbraw/zinc/48/63/05/370486305.db2.gz GGHSJPCEKXLDAQ-CQSZACIVSA-N 2 1 277.368 2.211 10 5 CEBEMP C[C@H](c1ccccc1[N+](=O)[O-])[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261787069 371732640 /nfs/dbraw/zinc/73/26/40/371732640.db2.gz QABNPMMQPKQFSY-WVWOOGAGSA-N 2 1 275.352 2.325 10 5 CEBEMP C[C@H](c1ccccc1[N+](=O)[O-])[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261787073 394607391 /nfs/dbraw/zinc/60/73/91/394607391.db2.gz QABNPMMQPKQFSY-ZMJPVWNMSA-N 2 1 275.352 2.325 10 5 CEBEMP C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261721569 290251597 /nfs/dbraw/zinc/25/15/97/290251597.db2.gz KGYSPLUUZYMPAM-DZGBDDFRSA-N 2 1 275.352 2.325 10 5 CEBEMP C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@H+](C)C1 ZINC000052926161 525536689 /nfs/dbraw/zinc/53/66/89/525536689.db2.gz RHALKVUYQOMSBP-TZMCWYRMSA-N 2 1 277.368 2.415 10 5 CEBEMP C[C@@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+](C)C1 ZINC000052926161 525536696 /nfs/dbraw/zinc/53/66/96/525536696.db2.gz RHALKVUYQOMSBP-TZMCWYRMSA-N 2 1 277.368 2.415 10 5 CEBEMP C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261721573 629156305 /nfs/dbraw/zinc/15/63/05/629156305.db2.gz KGYSPLUUZYMPAM-WCUVEOEZSA-N 2 1 275.352 2.325 10 5 CEBEMP C[N@@H+]1CCC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000086818607 179347131 /nfs/dbraw/zinc/34/71/31/179347131.db2.gz MGSKJFBCQQJZAD-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@H+]1CCC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000086818607 179347133 /nfs/dbraw/zinc/34/71/33/179347133.db2.gz MGSKJFBCQQJZAD-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[C@H](c1ccccc1[N+](=O)[O-])[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261787071 371731824 /nfs/dbraw/zinc/73/18/24/371731824.db2.gz QABNPMMQPKQFSY-XWUBHJNHSA-N 2 1 275.352 2.325 10 5 CEBEMP C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc([N+](=O)[O-])cc1 ZINC000054628306 521956230 /nfs/dbraw/zinc/95/62/30/521956230.db2.gz QBFKPWZIZUQKBO-LQDVMPOASA-N 2 1 275.352 2.310 10 5 CEBEMP C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc([N+](=O)[O-])cc1 ZINC000054628306 521956233 /nfs/dbraw/zinc/95/62/33/521956233.db2.gz QBFKPWZIZUQKBO-LQDVMPOASA-N 2 1 275.352 2.310 10 5 CEBEMP C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601327601 346822333 /nfs/dbraw/zinc/82/23/33/346822333.db2.gz XIBCVADMUTXTCM-WZRBSPASSA-N 2 1 263.341 2.182 10 5 CEBEMP C[N@@H+](CCc1ccccc1[N+](=O)[O-])C1CCC([NH3+])CC1 ZINC000091846413 180270115 /nfs/dbraw/zinc/27/01/15/180270115.db2.gz UAJMYROJSUHEHW-UHFFFAOYSA-N 2 1 277.368 2.339 10 5 CEBEMP C[C@@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[N@@H+](C)C1 ZINC000040675961 174373311 /nfs/dbraw/zinc/37/33/11/174373311.db2.gz NMMFDFFFIODAEA-UKRRQHHQSA-N 2 1 291.395 2.457 10 5 CEBEMP C[NH2+]C[C@@H]1CCC[N@H+](CCc2ccccc2[N+](=O)[O-])C1 ZINC000062727097 522045553 /nfs/dbraw/zinc/04/55/53/522045553.db2.gz ITSVVNHUFRYKKN-ZDUSSCGKSA-N 2 1 277.368 2.069 10 5 CEBEMP C[NH2+]C[C@@H]1CCC[N@@H+](CCc2ccccc2[N+](=O)[O-])C1 ZINC000062727097 522045565 /nfs/dbraw/zinc/04/55/65/522045565.db2.gz ITSVVNHUFRYKKN-ZDUSSCGKSA-N 2 1 277.368 2.069 10 5 CEBEMP Cc1c(C[N@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)cccc1[N+](=O)[O-] ZINC000261796228 371733797 /nfs/dbraw/zinc/73/37/97/371733797.db2.gz QUXGMRXSHMPGRY-BFHYXJOUSA-N 2 1 275.352 2.072 10 5 CEBEMP C[C@H](c1ccccc1[N+](=O)[O-])[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601325506 346821505 /nfs/dbraw/zinc/82/15/05/346821505.db2.gz DJKITONJSFTQCJ-UTUOFQBUSA-N 2 1 263.341 2.182 10 5 CEBEMP [NH3+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccccc1[N+](=O)[O-] ZINC000062727100 527147478 /nfs/dbraw/zinc/14/74/78/527147478.db2.gz IVBSALMNOCKZNG-AGUYFDCRSA-N 2 1 275.352 2.091 10 5 CEBEMP C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601327598 346822138 /nfs/dbraw/zinc/82/21/38/346822138.db2.gz XIBCVADMUTXTCM-MDZLAQPJSA-N 2 1 263.341 2.182 10 5 CEBEMP C[N@H+](Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCC[NH2+]CC1 ZINC000231464251 639856903 /nfs/dbraw/zinc/85/69/03/639856903.db2.gz WEZQMOIFFCQQDS-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@@H+](Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCC[NH2+]CC1 ZINC000231464251 639856913 /nfs/dbraw/zinc/85/69/13/639856913.db2.gz WEZQMOIFFCQQDS-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@H+]1CCC[C@@H]([NH2+]CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000086818876 179348018 /nfs/dbraw/zinc/34/80/18/179348018.db2.gz MECPGFPFQSAVOG-CQSZACIVSA-N 2 1 277.368 2.211 10 5 CEBEMP C[C@H](c1ccccc1[N+](=O)[O-])[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000261787068 371732491 /nfs/dbraw/zinc/73/24/91/371732491.db2.gz QABNPMMQPKQFSY-UVLXDEKHSA-N 2 1 275.352 2.325 10 5 CEBEMP [NH3+]C[C@@H]1CC[N@H+](C2CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000070283670 527218242 /nfs/dbraw/zinc/21/82/42/527218242.db2.gz WSPFOPVCFSSQJZ-SMDDNHRTSA-N 2 1 261.325 2.079 10 5 CEBEMP [NH3+]C[C@@H]1CC[N@@H+](C2CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000070283670 527218247 /nfs/dbraw/zinc/21/82/47/527218247.db2.gz WSPFOPVCFSSQJZ-SMDDNHRTSA-N 2 1 261.325 2.079 10 5 CEBEMP C[N@H+](CCc1ccccc1[N+](=O)[O-])C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000062727099 522955836 /nfs/dbraw/zinc/95/58/36/522955836.db2.gz UCHGSRVLKROBHP-YIONKMFJSA-N 2 1 289.379 2.352 10 5 CEBEMP C[N@@H+](CCc1ccccc1[N+](=O)[O-])C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000062727099 522955844 /nfs/dbraw/zinc/95/58/44/522955844.db2.gz UCHGSRVLKROBHP-YIONKMFJSA-N 2 1 289.379 2.352 10 5 CEBEMP Cc1cc(NCC(F)(F)C[NH3+])c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000162682182 367179868 /nfs/dbraw/zinc/17/98/68/367179868.db2.gz HTAGMXYIKCRTNZ-UHFFFAOYSA-N 2 1 296.277 2.457 10 5 CEBEMP C[C@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[N@@H+](C)C1 ZINC000040675960 174373342 /nfs/dbraw/zinc/37/33/42/174373342.db2.gz NMMFDFFFIODAEA-DZGCQCFKSA-N 2 1 291.395 2.457 10 5 CEBEMP C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H]1CCC[N@H+](C)C1 ZINC000052926162 525459624 /nfs/dbraw/zinc/45/96/24/525459624.db2.gz RHALKVUYQOMSBP-JSGCOSHPSA-N 2 1 277.368 2.415 10 5 CEBEMP C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@H]1CCC[N@@H+](C)C1 ZINC000052926162 525459631 /nfs/dbraw/zinc/45/96/31/525459631.db2.gz RHALKVUYQOMSBP-JSGCOSHPSA-N 2 1 277.368 2.415 10 5 CEBEMP Cc1c(C[N@@H+](C)[C@@H]2CCC[NH2+]CC2)cccc1[N+](=O)[O-] ZINC000231669535 370486170 /nfs/dbraw/zinc/48/61/70/370486170.db2.gz XLGUSNCOMHVMGX-CQSZACIVSA-N 2 1 277.368 2.477 10 5 CEBEMP Cc1c(C[N@H+](C)[C@@H]2CCC[NH2+]CC2)cccc1[N+](=O)[O-] ZINC000231669535 370486173 /nfs/dbraw/zinc/48/61/73/370486173.db2.gz XLGUSNCOMHVMGX-CQSZACIVSA-N 2 1 277.368 2.477 10 5 CEBEMP [NH3+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccc([N+](=O)[O-])cc1 ZINC000040750389 174394850 /nfs/dbraw/zinc/39/48/50/174394850.db2.gz KTFXAEOXMZSRIJ-LQDVMPOASA-N 2 1 275.352 2.091 10 5 CEBEMP CNc1ccc(C[N@H+](C)C[C@@H]2CC[NH+](C)C2)cc1[N+](=O)[O-] ZINC000071191128 176067959 /nfs/dbraw/zinc/06/79/59/176067959.db2.gz JPRNXOMAWLZDMJ-CYBMUJFWSA-N 2 1 292.383 2.020 10 5 CEBEMP CNc1ccc(C[N@@H+](C)C[C@@H]2CC[NH+](C)C2)cc1[N+](=O)[O-] ZINC000071191128 176067960 /nfs/dbraw/zinc/06/79/60/176067960.db2.gz JPRNXOMAWLZDMJ-CYBMUJFWSA-N 2 1 292.383 2.020 10 5 CEBEMP CNc1ccc(C[NH+](C)C[C@@H]2CC[N@H+](C)C2)cc1[N+](=O)[O-] ZINC000071191128 176067962 /nfs/dbraw/zinc/06/79/62/176067962.db2.gz JPRNXOMAWLZDMJ-CYBMUJFWSA-N 2 1 292.383 2.020 10 5 CEBEMP CNc1ccc(C[NH+](C)C[C@@H]2CC[N@@H+](C)C2)cc1[N+](=O)[O-] ZINC000071191128 176067963 /nfs/dbraw/zinc/06/79/63/176067963.db2.gz JPRNXOMAWLZDMJ-CYBMUJFWSA-N 2 1 292.383 2.020 10 5 CEBEMP C[N@@H+]1CCC[C@@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000086819048 179347852 /nfs/dbraw/zinc/34/78/52/179347852.db2.gz MEPBAYIGEYNNLL-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@H+]1CCC[C@@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000086819048 179347853 /nfs/dbraw/zinc/34/78/53/179347853.db2.gz MEPBAYIGEYNNLL-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP Cc1c(C[N@H+]2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)cccc1[N+](=O)[O-] ZINC000261796235 371735799 /nfs/dbraw/zinc/73/57/99/371735799.db2.gz QUXGMRXSHMPGRY-MELADBBJSA-N 2 1 275.352 2.072 10 5 CEBEMP C[C@@H]([NH2+]Cc1ccccc1[N+](=O)[O-])[C@@H]1CCC[NH2+]C1 ZINC000566056316 377713182 /nfs/dbraw/zinc/71/31/82/377713182.db2.gz OTVFWLLNMFMNMD-VXGBXAGGSA-N 2 1 263.341 2.073 10 5 CEBEMP C[N@H+]1[C@@H]2CC[C@H]1CC([NH2+]Cc1cccc([N+](=O)[O-])c1)C2 ZINC000052926092 524031235 /nfs/dbraw/zinc/03/12/35/524031235.db2.gz KPWMQTYQYSODBH-AGUYFDCRSA-N 2 1 275.352 2.310 10 5 CEBEMP C[N@@H+]1[C@@H]2CC[C@H]1CC([NH2+]Cc1cccc([N+](=O)[O-])c1)C2 ZINC000052926092 524031237 /nfs/dbraw/zinc/03/12/37/524031237.db2.gz KPWMQTYQYSODBH-AGUYFDCRSA-N 2 1 275.352 2.310 10 5 CEBEMP C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@H+](C)C1 ZINC000052926160 525459796 /nfs/dbraw/zinc/45/97/96/525459796.db2.gz RHALKVUYQOMSBP-GXTWGEPZSA-N 2 1 277.368 2.415 10 5 CEBEMP C[C@H]([NH2+]Cc1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+](C)C1 ZINC000052926160 525459804 /nfs/dbraw/zinc/45/98/04/525459804.db2.gz RHALKVUYQOMSBP-GXTWGEPZSA-N 2 1 277.368 2.415 10 5 CEBEMP C[C@H]([NH2+]Cc1ccccc1[N+](=O)[O-])[C@@H]1CCC[NH2+]C1 ZINC000566056314 377713073 /nfs/dbraw/zinc/71/30/73/377713073.db2.gz OTVFWLLNMFMNMD-NWDGAFQWSA-N 2 1 263.341 2.073 10 5 CEBEMP C[NH2+]C[C@H]1CC[N@@H+]([C@@H](C)c2ccc([N+](=O)[O-])cc2)C1 ZINC000071142412 176040153 /nfs/dbraw/zinc/04/01/53/176040153.db2.gz HCLRQMQDOCTOIO-NWDGAFQWSA-N 2 1 263.341 2.197 10 5 CEBEMP C[NH2+]C[C@H]1CC[N@H+]([C@@H](C)c2ccc([N+](=O)[O-])cc2)C1 ZINC000071142412 176040154 /nfs/dbraw/zinc/04/01/54/176040154.db2.gz HCLRQMQDOCTOIO-NWDGAFQWSA-N 2 1 263.341 2.197 10 5 CEBEMP C[N@@H+](CCc1cccc([N+](=O)[O-])c1)C[C@H]1CCC[NH2+]C1 ZINC000261896611 522946777 /nfs/dbraw/zinc/94/67/77/522946777.db2.gz YCWRKLNLPGKPMI-AWEZNQCLSA-N 2 1 277.368 2.069 10 5 CEBEMP C[C@H]([NH2+]Cc1ccccc1[N+](=O)[O-])[C@H]1CCC[NH2+]C1 ZINC000566056315 377714382 /nfs/dbraw/zinc/71/43/82/377714382.db2.gz OTVFWLLNMFMNMD-RYUDHWBXSA-N 2 1 263.341 2.073 10 5 CEBEMP C[N@H+](Cc1cccc([N+](=O)[O-])c1)[C@H]1CCC[NH2+]CC1 ZINC000231464282 639855812 /nfs/dbraw/zinc/85/58/12/639855812.db2.gz WEZQMOIFFCQQDS-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@@H+](Cc1cccc([N+](=O)[O-])c1)[C@H]1CCC[NH2+]CC1 ZINC000231464282 639855816 /nfs/dbraw/zinc/85/58/16/639855816.db2.gz WEZQMOIFFCQQDS-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[C@@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[N@@H+](C)C1 ZINC000040675963 174373501 /nfs/dbraw/zinc/37/35/01/174373501.db2.gz NMMFDFFFIODAEA-HIFRSBDPSA-N 2 1 291.395 2.457 10 5 CEBEMP C[C@@H]1C[N@H+](C)[C@@H](C)C[C@@H]1[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000052926175 524908803 /nfs/dbraw/zinc/90/88/03/524908803.db2.gz NMHPCTARKODRBG-XUJVJEKNSA-N 2 1 277.368 2.413 10 5 CEBEMP C[C@@H]1C[N@@H+](C)[C@@H](C)C[C@@H]1[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000052926175 524908812 /nfs/dbraw/zinc/90/88/12/524908812.db2.gz NMHPCTARKODRBG-XUJVJEKNSA-N 2 1 277.368 2.413 10 5 CEBEMP Cc1c(C[N@H+]2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)cccc1[N+](=O)[O-] ZINC000261796232 371735469 /nfs/dbraw/zinc/73/54/69/371735469.db2.gz QUXGMRXSHMPGRY-IHRRRGAJSA-N 2 1 275.352 2.072 10 5 CEBEMP C[C@@H](c1ccccc1[N+](=O)[O-])[N@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 ZINC000601325507 346821588 /nfs/dbraw/zinc/82/15/88/346821588.db2.gz DJKITONJSFTQCJ-WOPDTQHZSA-N 2 1 263.341 2.182 10 5 CEBEMP C[N@@H+]1CCC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000086818608 179347375 /nfs/dbraw/zinc/34/73/75/179347375.db2.gz MGSKJFBCQQJZAD-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@H+]1CCC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000086818608 179347377 /nfs/dbraw/zinc/34/73/77/179347377.db2.gz MGSKJFBCQQJZAD-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP C[NH2+]C[C@H]1CCC[N@H+](CCc2ccccc2[N+](=O)[O-])C1 ZINC000062727098 522084765 /nfs/dbraw/zinc/08/47/65/522084765.db2.gz ITSVVNHUFRYKKN-CYBMUJFWSA-N 2 1 277.368 2.069 10 5 CEBEMP C[NH2+]C[C@H]1CCC[N@@H+](CCc2ccccc2[N+](=O)[O-])C1 ZINC000062727098 522084772 /nfs/dbraw/zinc/08/47/72/522084772.db2.gz ITSVVNHUFRYKKN-CYBMUJFWSA-N 2 1 277.368 2.069 10 5 CEBEMP C[N@@H+](CCc1cccc([N+](=O)[O-])c1)C[C@@H]1CCC[NH2+]C1 ZINC000261896614 371765152 /nfs/dbraw/zinc/76/51/52/371765152.db2.gz YCWRKLNLPGKPMI-CQSZACIVSA-N 2 1 277.368 2.069 10 5 CEBEMP C[C@@H]([NH2+]Cc1ccccc1[N+](=O)[O-])[C@H]1CCC[NH2+]C1 ZINC000566056313 377713432 /nfs/dbraw/zinc/71/34/32/377713432.db2.gz OTVFWLLNMFMNMD-NEPJUHHUSA-N 2 1 263.341 2.073 10 5 CEBEMP COc1ccc(C[N@H+](C)[C@@H]2CCC[NH2+]CC2)cc1[N+](=O)[O-] ZINC000231461391 639856146 /nfs/dbraw/zinc/85/61/46/639856146.db2.gz VWMFOLRMMJMGBJ-CYBMUJFWSA-N 2 1 293.367 2.177 10 5 CEBEMP COc1ccc(C[N@@H+](C)[C@@H]2CCC[NH2+]CC2)cc1[N+](=O)[O-] ZINC000231461391 639856152 /nfs/dbraw/zinc/85/61/52/639856152.db2.gz VWMFOLRMMJMGBJ-CYBMUJFWSA-N 2 1 293.367 2.177 10 5 CEBEMP C[N@@H+]1[C@@H]2CC[C@H]1CC([NH2+]CCc1ccc([N+](=O)[O-])cc1)C2 ZINC000040675954 174373280 /nfs/dbraw/zinc/37/32/80/174373280.db2.gz QTIWFMJHFYUAIJ-VHRNVKJDSA-N 2 1 289.379 2.352 10 5 CEBEMP C[N@H+]1CCC[C@H]([NH2+]CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000086818875 179348148 /nfs/dbraw/zinc/34/81/48/179348148.db2.gz MECPGFPFQSAVOG-AWEZNQCLSA-N 2 1 277.368 2.211 10 5 CEBEMP C[N@H+]1CCC[C@H](C[NH2+]CCc2ccccc2[N+](=O)[O-])C1 ZINC000062726506 523839611 /nfs/dbraw/zinc/83/96/11/523839611.db2.gz DRWULFYDOGURBZ-CYBMUJFWSA-N 2 1 277.368 2.069 10 5 CEBEMP Cc1c(C[N@@H+](C)[C@H]2CCC[NH2+]CC2)cccc1[N+](=O)[O-] ZINC000231669539 370484990 /nfs/dbraw/zinc/48/49/90/370484990.db2.gz XLGUSNCOMHVMGX-AWEZNQCLSA-N 2 1 277.368 2.477 10 5 CEBEMP Cc1c(C[N@H+](C)[C@H]2CCC[NH2+]CC2)cccc1[N+](=O)[O-] ZINC000231669539 370484996 /nfs/dbraw/zinc/48/49/96/370484996.db2.gz XLGUSNCOMHVMGX-AWEZNQCLSA-N 2 1 277.368 2.477 10 5 CEBEMP C[NH2+]C[C@H]1CC[N@@H+]([C@H](C)c2ccc([N+](=O)[O-])cc2)C1 ZINC000071142414 176039916 /nfs/dbraw/zinc/03/99/16/176039916.db2.gz HCLRQMQDOCTOIO-VXGBXAGGSA-N 2 1 263.341 2.197 10 5 CEBEMP C[NH2+]C[C@H]1CC[N@H+]([C@H](C)c2ccc([N+](=O)[O-])cc2)C1 ZINC000071142414 176039917 /nfs/dbraw/zinc/03/99/17/176039917.db2.gz HCLRQMQDOCTOIO-VXGBXAGGSA-N 2 1 263.341 2.197 10 5 CEBEMP [NH3+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1[N+](=O)[O-] ZINC000040749211 174393661 /nfs/dbraw/zinc/39/36/61/174393661.db2.gz VKNOZQTXDGLSKW-YHWZYXNKSA-N 2 1 261.325 2.049 10 5 CEBEMP [NH3+]C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1[N+](=O)[O-] ZINC000040749211 174393663 /nfs/dbraw/zinc/39/36/63/174393663.db2.gz VKNOZQTXDGLSKW-YHWZYXNKSA-N 2 1 261.325 2.049 10 5 CEBEMP C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261721566 629156067 /nfs/dbraw/zinc/15/60/67/629156067.db2.gz KGYSPLUUZYMPAM-BQPHKTIFSA-N 2 1 275.352 2.325 10 5 CEBEMP C[N@@H+]1CCC[C@H]([NH2+]Cc2ccccc2[N+](=O)[O-])CC1 ZINC000086819005 179348367 /nfs/dbraw/zinc/34/83/67/179348367.db2.gz HCEOJWBLFMLCKX-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@H+]1CCC[C@H]([NH2+]Cc2ccccc2[N+](=O)[O-])CC1 ZINC000086819005 179348368 /nfs/dbraw/zinc/34/83/68/179348368.db2.gz HCEOJWBLFMLCKX-ZDUSSCGKSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@@H+]1CCC[C@@H]([NH2+]Cc2ccccc2[N+](=O)[O-])CC1 ZINC000086819006 179348709 /nfs/dbraw/zinc/34/87/09/179348709.db2.gz HCEOJWBLFMLCKX-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@H+]1CCC[C@@H]([NH2+]Cc2ccccc2[N+](=O)[O-])CC1 ZINC000086819006 179348712 /nfs/dbraw/zinc/34/87/12/179348712.db2.gz HCEOJWBLFMLCKX-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP Cc1c(C[N@H+]2[C@@H]3CC[C@H]2CC([NH3+])C3)cccc1[N+](=O)[O-] ZINC000040750385 174394690 /nfs/dbraw/zinc/39/46/90/174394690.db2.gz SYTASEMYEZBHLR-AGUYFDCRSA-N 2 1 275.352 2.357 10 5 CEBEMP Cc1c(C[N@@H+]2[C@@H]3CC[C@H]2CC([NH3+])C3)cccc1[N+](=O)[O-] ZINC000040750385 174394692 /nfs/dbraw/zinc/39/46/92/174394692.db2.gz SYTASEMYEZBHLR-AGUYFDCRSA-N 2 1 275.352 2.357 10 5 CEBEMP COc1ccc(C[N@H+](C)[C@H]2CCC[NH2+]CC2)cc1[N+](=O)[O-] ZINC000231461422 639856290 /nfs/dbraw/zinc/85/62/90/639856290.db2.gz VWMFOLRMMJMGBJ-ZDUSSCGKSA-N 2 1 293.367 2.177 10 5 CEBEMP COc1ccc(C[N@@H+](C)[C@H]2CCC[NH2+]CC2)cc1[N+](=O)[O-] ZINC000231461422 639856296 /nfs/dbraw/zinc/85/62/96/639856296.db2.gz VWMFOLRMMJMGBJ-ZDUSSCGKSA-N 2 1 293.367 2.177 10 5 CEBEMP C[C@H]([NH2+]CCc1ccc([N+](=O)[O-])cc1)[C@H]1CCC[N@@H+](C)C1 ZINC000040675962 174373578 /nfs/dbraw/zinc/37/35/78/174373578.db2.gz NMMFDFFFIODAEA-ZFWWWQNUSA-N 2 1 291.395 2.457 10 5 CEBEMP Cc1c(C[N@H+]2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)cccc1[N+](=O)[O-] ZINC000261796240 371735188 /nfs/dbraw/zinc/73/51/88/371735188.db2.gz QUXGMRXSHMPGRY-MJBXVCDLSA-N 2 1 275.352 2.072 10 5 CEBEMP CC[N@@H+]1CC[C@@H](C[NH2+]C)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000070282340 521710405 /nfs/dbraw/zinc/71/04/05/521710405.db2.gz PKQUFGPWYKVDLE-SMDDNHRTSA-N 2 1 263.341 2.197 10 5 CEBEMP CC[N@H+]1CC[C@@H](C[NH2+]C)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000070282340 521710406 /nfs/dbraw/zinc/71/04/06/521710406.db2.gz PKQUFGPWYKVDLE-SMDDNHRTSA-N 2 1 263.341 2.197 10 5 CEBEMP CC1(C)C[N@H+](CCOc2ccccc2[N+](=O)[O-])CC[C@@H]1[NH3+] ZINC000261833572 153855049 /nfs/dbraw/zinc/85/50/49/153855049.db2.gz ZBQPUJRMWRQAPR-AWEZNQCLSA-N 2 1 293.367 2.033 10 5 CEBEMP CC1(C)C[N@@H+](CCOc2ccccc2[N+](=O)[O-])CC[C@@H]1[NH3+] ZINC000261833572 153855051 /nfs/dbraw/zinc/85/50/51/153855051.db2.gz ZBQPUJRMWRQAPR-AWEZNQCLSA-N 2 1 293.367 2.033 10 5 CEBEMP C[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[NH2+]CC1 ZINC000231463183 370480335 /nfs/dbraw/zinc/48/03/35/370480335.db2.gz BSUGMDMTNDGHCF-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCC[NH2+]CC1 ZINC000231463183 370480339 /nfs/dbraw/zinc/48/03/39/370480339.db2.gz BSUGMDMTNDGHCF-CYBMUJFWSA-N 2 1 263.341 2.169 10 5 CEBEMP CC[N@@H+](CCc1ccccc1[N+](=O)[O-])C1CC[NH2+]CC1 ZINC000062727095 521165844 /nfs/dbraw/zinc/16/58/44/521165844.db2.gz XFJPMZWLGSURNB-UHFFFAOYSA-N 2 1 277.368 2.211 10 5 CEBEMP CC[N@@H+](Cc1ccc([N+](=O)[O-])o1)C1CCC([NH3+])CC1 ZINC000091850851 180271994 /nfs/dbraw/zinc/27/19/94/180271994.db2.gz JMHUVUZUIDBRJG-UHFFFAOYSA-N 2 1 267.329 2.280 10 5 CEBEMP C[NH2+]C1CCC([N@@H+](C)Cc2ccc([N+](=O)[O-])o2)CC1 ZINC000091872943 180278174 /nfs/dbraw/zinc/27/81/74/180278174.db2.gz HHANKOZPEMPEEN-UHFFFAOYSA-N 2 1 267.329 2.150 10 5 CEBEMP C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000261721571 153820225 /nfs/dbraw/zinc/82/02/25/153820225.db2.gz KGYSPLUUZYMPAM-UEEZHKSASA-N 2 1 275.352 2.325 10 5 CEBEMP