smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccccc1OCC[N@@H+]1CCCC[C@@H]1[C@H]1CC[NH2+]C1 ZINC000420401646 280376050 /nfs/dbraw/zinc/37/60/50/280376050.db2.gz PMEAXDLHPBNDAQ-LSDHHAIUSA-N 2 0 319.405 2.438 10 5 DEBERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000105862151 194149212 /nfs/dbraw/zinc/14/92/12/194149212.db2.gz LMRWBLCUZOWBFL-CQSZACIVSA-N 2 0 321.421 2.119 10 5 DEBERP Cc1cc([N+](=O)[O-])ccc1C[NH2+][C@@H](C)CCN1CC[NH+](C)CC1 ZINC000185864950 280660864 /nfs/dbraw/zinc/66/08/64/280660864.db2.gz LEXQXQRHVJIMET-HNNXBMFYSA-N 2 0 320.437 2.019 10 5 DEBERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000105862147 194148688 /nfs/dbraw/zinc/14/86/88/194148688.db2.gz LMRWBLCUZOWBFL-AWEZNQCLSA-N 2 0 321.421 2.119 10 5 DEBERP C[C@@]1(C[NH+]2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)CC[NH2+]C1 ZINC000261943015 145244961 /nfs/dbraw/zinc/24/49/61/145244961.db2.gz DZIOSLOCRJPPDD-QGZVFWFLSA-N 2 0 319.405 2.438 10 5 DEBERP C[N+]1(CCOCCOCC[N+]2(C)CCCCC2)CCCCC1 ZINC000033852247 717121997 /nfs/dbraw/zinc/12/19/97/717121997.db2.gz ACGKVDAZLYSQLL-UHFFFAOYSA-N 2 0 314.514 2.281 10 5 DEBERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000105862177 194149189 /nfs/dbraw/zinc/14/91/89/194149189.db2.gz JZAUYNRULUXNAJ-AWEZNQCLSA-N 2 0 321.421 2.119 10 5 DEBERP C[N+](C)(CCO)CCCCCCCCCC[N+](C)(C)CCO ZINC000006068205 717103638 /nfs/dbraw/zinc/10/36/38/717103638.db2.gz GYPLOIGEEGQIPE-UHFFFAOYSA-N 2 0 318.546 2.245 10 5 DEBERP C[NH+](C)CCCC[NH2+][C@@H]1CCCC[C@H]1n1ccc([N+](=O)[O-])n1 ZINC000447538152 239000965 /nfs/dbraw/zinc/00/09/65/239000965.db2.gz APSFDYHNOKBPNN-ZIAGYGMSSA-N 2 0 309.414 2.206 10 5 DEBERP C[NH+](C)CCCC[NH2+][C@H]1CCCC[C@H]1n1ccc([N+](=O)[O-])n1 ZINC000447538151 282084140 /nfs/dbraw/zinc/08/41/40/282084140.db2.gz APSFDYHNOKBPNN-UONOGXRCSA-N 2 0 309.414 2.206 10 5 DEBERP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccccc2[N+](=O)[O-])CC1 ZINC000105862259 194149927 /nfs/dbraw/zinc/14/99/27/194149927.db2.gz NNRHWKQGVCWOGW-AWEZNQCLSA-N 2 0 321.421 2.119 10 5 DEBERP C[C@]1(C[NH+]2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)CC[NH2+]C1 ZINC000261943014 145245103 /nfs/dbraw/zinc/24/51/03/145245103.db2.gz DZIOSLOCRJPPDD-KRWDZBQOSA-N 2 0 319.405 2.438 10 5 DEBERP CC[N@@H+]1CC[C@H](C[NH2+][C@H]2CCCC[C@@H]2n2ccc([N+](=O)[O-])n2)C1 ZINC000522059558 406388320 /nfs/dbraw/zinc/38/83/20/406388320.db2.gz QZQLTMSYROFPKB-ILXRZTDVSA-N 2 0 321.425 2.206 10 5 DEBERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccccc2[N+](=O)[O-])CC1 ZINC000105862261 194149593 /nfs/dbraw/zinc/14/95/93/194149593.db2.gz NNRHWKQGVCWOGW-CQSZACIVSA-N 2 0 321.421 2.119 10 5 DEBERP C[NH+](C)CCCC[NH2+][C@@H]1CCCC[C@@H]1n1ccc([N+](=O)[O-])n1 ZINC000447538150 405417646 /nfs/dbraw/zinc/41/76/46/405417646.db2.gz APSFDYHNOKBPNN-KGLIPLIRSA-N 2 0 309.414 2.206 10 5 DEBERP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000105862178 194148680 /nfs/dbraw/zinc/14/86/80/194148680.db2.gz JZAUYNRULUXNAJ-CQSZACIVSA-N 2 0 321.421 2.119 10 5 DEBERP CC[N@@H+]1CC[C@H](C[NH2+][C@H]2CCCC[C@H]2n2ccc([N+](=O)[O-])n2)C1 ZINC000522059560 406388146 /nfs/dbraw/zinc/38/81/46/406388146.db2.gz QZQLTMSYROFPKB-QLFBSQMISA-N 2 0 321.425 2.206 10 5 DEBERP C[NH+](C)CCCC[NH2+][C@H]1CCCC[C@@H]1n1ccc([N+](=O)[O-])n1 ZINC000447538149 239005527 /nfs/dbraw/zinc/00/55/27/239005527.db2.gz APSFDYHNOKBPNN-KBPBESRZSA-N 2 0 309.414 2.206 10 5 DEBERP CC[N@@H+]1CC[C@H](C[NH2+][C@@H]2CCCC[C@@H]2n2ccc([N+](=O)[O-])n2)C1 ZINC000522059559 406387835 /nfs/dbraw/zinc/38/78/35/406387835.db2.gz QZQLTMSYROFPKB-KFWWJZLASA-N 2 0 321.425 2.206 10 5 DEBERP C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CCCN1CC[NH+](C)CC1 ZINC000174719058 198375242 /nfs/dbraw/zinc/37/52/42/198375242.db2.gz UXDIEXMYZFDQSS-HNNXBMFYSA-N 2 0 320.437 2.225 10 5 DEBERP O=[N+]([O-])c1ccccc1OCC[N@@H+]1CCCC[C@H]1[C@@H]1CC[NH2+]C1 ZINC000420401643 285164637 /nfs/dbraw/zinc/16/46/37/285164637.db2.gz PMEAXDLHPBNDAQ-CABCVRRESA-N 2 0 319.405 2.438 10 5 DEBERP C[NH+](C)C[C@@H]1CC[N@H+](CCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000113513571 401781455 /nfs/dbraw/zinc/78/14/55/401781455.db2.gz NEQRXEGARFIULQ-AWEZNQCLSA-N 2 0 307.394 2.247 10 5 DEBERP Cc1cc([N+](=O)[O-])ccc1C[NH2+][C@H](C)CCN1CC[NH+](C)CC1 ZINC000185864968 291996412 /nfs/dbraw/zinc/99/64/12/291996412.db2.gz LEXQXQRHVJIMET-OAHLLOKOSA-N 2 0 320.437 2.019 10 5 DEBERP CC[N@@H+]1CC[C@H](C[NH2+][C@@H]2CCCC[C@H]2n2ccc([N+](=O)[O-])n2)C1 ZINC000522059561 406387903 /nfs/dbraw/zinc/38/79/03/406387903.db2.gz QZQLTMSYROFPKB-RBSFLKMASA-N 2 0 321.425 2.206 10 5 DEBERP C[NH+](C)C[C@H]1CC[N@H+](CCCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000113513574 401781680 /nfs/dbraw/zinc/78/16/80/401781680.db2.gz NEQRXEGARFIULQ-CQSZACIVSA-N 2 0 307.394 2.247 10 5 DEBERP O=[N+]([O-])c1ccccc1OCC[N@@H+]1CCCC[C@@H]1[C@@H]1CC[NH2+]C1 ZINC000420401645 285164671 /nfs/dbraw/zinc/16/46/71/285164671.db2.gz PMEAXDLHPBNDAQ-HUUCEWRRSA-N 2 0 319.405 2.438 10 5 DEBERP C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CCCN1CC[NH+](C)CC1 ZINC000174719067 198375167 /nfs/dbraw/zinc/37/51/67/198375167.db2.gz UXDIEXMYZFDQSS-OAHLLOKOSA-N 2 0 320.437 2.225 10 5 DEBERP O=[N+]([O-])c1ccccc1OCC[N@@H+]1CCCC[C@H]1[C@H]1CC[NH2+]C1 ZINC000420401644 275040249 /nfs/dbraw/zinc/04/02/49/275040249.db2.gz PMEAXDLHPBNDAQ-GJZGRUSLSA-N 2 0 319.405 2.438 10 5 DEBERP OCC[NH2+]Cc1c2ccccc2c(C[NH2+]CCO)c2ccccc21 ZINC000028761601 401853380 /nfs/dbraw/zinc/85/33/80/401853380.db2.gz OXGVIAOYVIBCAF-UHFFFAOYSA-N 2 0 324.424 2.157 10 5 DEBERP