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+](Cc1cccc([N+](=O)[O-])c1)Cc1cccc2ccccc21 ZINC000004986309 181185113 /nfs/dbraw/zinc/18/51/13/181185113.db2.gz JNQVZCOEIGDXQX-UHFFFAOYSA-N 1 1 306.365 4.380 50 5 DIBAMO CSC[C@H]1CCC[N@H+]([C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000253433115 563925737 /nfs/dbraw/zinc/92/57/37/563925737.db2.gz SFGNNXDNCILICZ-KBPBESRZSA-N 1 1 308.447 4.039 50 5 DIBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000016663105 182056565 /nfs/dbraw/zinc/05/65/65/182056565.db2.gz HABYVBGHTDDVEI-ADPSBFBKSA-N 1 1 300.402 4.263 50 5 DIBAMO C[N@@H+](CCc1ccc([N+](=O)[O-])cc1)Cc1ccc2ccccc2c1 ZINC000058421655 184116113 /nfs/dbraw/zinc/11/61/13/184116113.db2.gz SRZZILZIPWCOLD-UHFFFAOYSA-N 1 1 320.392 4.423 50 5 DIBAMO COc1ccc(C[N@H+]2CCC[C@H]2c2cccs2)cc1[N+](=O)[O-] ZINC000051230666 563669446 /nfs/dbraw/zinc/66/94/46/563669446.db2.gz PGEUHPPVDCQUAA-ZDUSSCGKSA-N 1 1 318.398 4.002 50 5 DIBAMO CSC[C@@H]1CCC[N@H+]([C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000253433117 563925740 /nfs/dbraw/zinc/92/57/40/563925740.db2.gz SFGNNXDNCILICZ-UONOGXRCSA-N 1 1 308.447 4.039 50 5 DIBAMO CCCC[N@H+](Cc1ccc([N+](=O)[O-])s1)Cc1ccccc1 ZINC000002893925 180968507 /nfs/dbraw/zinc/96/85/07/180968507.db2.gz GSJOXMZZSJGKOB-UHFFFAOYSA-N 1 1 304.415 4.459 50 5 DIBAMO CCCC[N@@H+](Cc1ccc([N+](=O)[O-])s1)Cc1ccccc1 ZINC000002893925 180968508 /nfs/dbraw/zinc/96/85/08/180968508.db2.gz GSJOXMZZSJGKOB-UHFFFAOYSA-N 1 1 304.415 4.459 50 5 DIBAMO Cc1c(C[N@@H+](Cc2ccco2)C2CCCC2)cccc1[N+](=O)[O-] ZINC000070022032 563955766 /nfs/dbraw/zinc/95/57/66/563955766.db2.gz VAHGKYUDKPOTCA-UHFFFAOYSA-N 1 1 314.385 4.441 50 5 DIBAMO O=[N+]([O-])c1ccc(Cl)cc1C[N@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000004989034 181185852 /nfs/dbraw/zinc/18/58/52/181185852.db2.gz SOUCLYRTNZEQAC-WFASDCNBSA-N 1 1 308.809 4.403 50 5 DIBAMO O=[N+]([O-])c1ccc(OCc2ccccc2)cc1/C=C/[NH+]1CCCC1 ZINC000000083764 563523969 /nfs/dbraw/zinc/52/39/69/563523969.db2.gz MGEKYRBCSOMJOW-JLHYYAGUSA-N 1 1 324.380 4.240 50 5 DIBAMO C[NH+]1CCN(Cc2c3ccccc3c(Cl)c3ccccc32)CC1 ZINC000019634442 182134293 /nfs/dbraw/zinc/13/42/93/182134293.db2.gz BPRKVTDJKDPTOA-UHFFFAOYSA-N 1 1 324.855 4.394 50 5 DIBAMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@H]2CCc2ccccc2)cs1 ZINC000084528477 563827685 /nfs/dbraw/zinc/82/76/85/563827685.db2.gz CVXLJGANTSMEQG-INIZCTEOSA-N 1 1 316.426 4.254 50 5 DIBAMO CC[NH+]1CCN(Cc2c3ccccc3cc3ccccc32)CC1 ZINC000019633009 563416444 /nfs/dbraw/zinc/41/64/44/563416444.db2.gz QYMHHDJGISJEQN-UHFFFAOYSA-N 1 1 304.437 4.131 50 5 DIBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023225 563449048 /nfs/dbraw/zinc/44/90/48/563449048.db2.gz DQBRAIRMJKBHFQ-AHKGRUIUSA-N 1 1 323.396 4.230 50 5 DIBAMO OC[C@H]1CCCC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000004987197 181185021 /nfs/dbraw/zinc/18/50/21/181185021.db2.gz GHCGUDDMBLJKFR-GOSISDBHSA-N 1 1 305.421 4.340 50 5 DIBAMO O=[N+]([O-])c1cccc(C[N@@H+]2CC=C(c3ccc(F)cc3)CC2)c1 ZINC000061707506 184184404 /nfs/dbraw/zinc/18/44/04/184184404.db2.gz VLXKKLBPHRIIRN-UHFFFAOYSA-N 1 1 312.344 4.023 50 5 DIBAMO O=[N+]([O-])c1ccc(Cl)cc1C[N@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000004989033 181186158 /nfs/dbraw/zinc/18/61/58/181186158.db2.gz SOUCLYRTNZEQAC-DOMZBBRYSA-N 1 1 308.809 4.403 50 5 DIBAMO COc1ccc(C[N@@H+]2CCC[C@@H]2c2ccsc2)cc1[N+](=O)[O-] ZINC000051853007 563723793 /nfs/dbraw/zinc/72/37/93/563723793.db2.gz NNMNQLSECSNTMH-CQSZACIVSA-N 1 1 318.398 4.002 50 5 DIBAMO COc1ccc(C[N@H+]2CCC[C@@H]2c2ccsc2)cc1[N+](=O)[O-] ZINC000051853007 563723798 /nfs/dbraw/zinc/72/37/98/563723798.db2.gz NNMNQLSECSNTMH-CQSZACIVSA-N 1 1 318.398 4.002 50 5 DIBAMO CSC[C@@H]1CCC[N@H+]([C@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000253433118 563925743 /nfs/dbraw/zinc/92/57/43/563925743.db2.gz SFGNNXDNCILICZ-ZIAGYGMSSA-N 1 1 308.447 4.039 50 5 DIBAMO O=[N+]([O-])c1cccnc1Nc1ccc([NH+]2CCCCCC2)cc1 ZINC000058407127 184114449 /nfs/dbraw/zinc/11/44/49/184114449.db2.gz VCILGVLHXGGYAL-UHFFFAOYSA-N 1 1 312.373 4.114 50 5 DIBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000229981479 563375161 /nfs/dbraw/zinc/37/51/61/563375161.db2.gz HABYVBGHTDDVEI-DUUASINPSA-N 1 1 300.402 4.263 50 5 DIBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000229981485 563375547 /nfs/dbraw/zinc/37/55/47/563375547.db2.gz HABYVBGHTDDVEI-COXPPRJISA-N 1 1 300.402 4.263 50 5 DIBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023226 563449017 /nfs/dbraw/zinc/44/90/17/563449017.db2.gz DQBRAIRMJKBHFQ-YOCVDRLZSA-N 1 1 323.396 4.230 50 5 DIBAMO CC[N@H+](Cc1ccc(Cl)s1)Cc1cccc([N+](=O)[O-])c1 ZINC000048345329 563697149 /nfs/dbraw/zinc/69/71/49/563697149.db2.gz OJPFIPYTKPEWAI-UHFFFAOYSA-N 1 1 310.806 4.332 50 5 DIBAMO CC[N@@H+](Cc1ccc(Cl)s1)Cc1cccc([N+](=O)[O-])c1 ZINC000048345329 563697150 /nfs/dbraw/zinc/69/71/50/563697150.db2.gz OJPFIPYTKPEWAI-UHFFFAOYSA-N 1 1 310.806 4.332 50 5 DIBAMO CSC[C@H]1CCC[N@H+]([C@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000253433116 563925716 /nfs/dbraw/zinc/92/57/16/563925716.db2.gz SFGNNXDNCILICZ-KGLIPLIRSA-N 1 1 308.447 4.039 50 5 DIBAMO CN1CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)CC1 ZINC000022586675 1038075028 /nfs/dbraw/zinc/07/50/28/1038075028.db2.gz FKAFEHZBVNHDKO-UHFFFAOYSA-N 1 1 304.437 4.131 50 5 DIBAMO OC[C@@H]1CCCC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000004987201 181184831 /nfs/dbraw/zinc/18/48/31/181184831.db2.gz GHCGUDDMBLJKFR-SFHVURJKSA-N 1 1 305.421 4.340 50 5 DIBAMO O=[N+]([O-])c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)s1 ZINC000000207597 563577219 /nfs/dbraw/zinc/57/72/19/563577219.db2.gz LDBCMGQCYBTIMF-UHFFFAOYSA-N 1 1 316.426 4.111 50 5 DIBAMO O=[N+]([O-])c1ccccc1/C=C/C[N@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000016663108 182056608 /nfs/dbraw/zinc/05/66/08/182056608.db2.gz HABYVBGHTDDVEI-OEKIROHGSA-N 1 1 300.402 4.263 50 5 DIBAMO O=[N+]([O-])c1ccc(Nc2ccc([NH+]3CCCCCC3)cc2)nc1 ZINC000058414777 184114747 /nfs/dbraw/zinc/11/47/47/184114747.db2.gz SJUGDXPNQMOURQ-UHFFFAOYSA-N 1 1 312.373 4.114 50 5 DIBAMO CCC[N@H+](Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)CC1CC1 ZINC000000277101 563584111 /nfs/dbraw/zinc/58/41/11/563584111.db2.gz RRDIODQLQGLGRB-UHFFFAOYSA-N 1 1 314.385 4.477 50 5 DIBAMO O=[N+]([O-])c1cccc(C[N@@H+](Cc2ccco2)C2CCCC2)c1 ZINC000052077160 1042465713 /nfs/dbraw/zinc/46/57/13/1042465713.db2.gz ZQEQQDPIXYQLNP-UHFFFAOYSA-N 1 1 300.358 4.133 50 5 DIBAMO C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)Cc1cccc2ccccc21 ZINC000004986489 181184812 /nfs/dbraw/zinc/18/48/12/181184812.db2.gz HNOXDWSRWZVESH-UHFFFAOYSA-N 1 1 306.365 4.380 50 5 DIBAMO CC[N@H+](Cc1ccc(Cl)s1)Cc1ccccc1[N+](=O)[O-] ZINC000048345355 563696936 /nfs/dbraw/zinc/69/69/36/563696936.db2.gz WJHATDUNTSUYCK-UHFFFAOYSA-N 1 1 310.806 4.332 50 5 DIBAMO CC[N@@H+](Cc1ccc(Cl)s1)Cc1ccccc1[N+](=O)[O-] ZINC000048345355 563696941 /nfs/dbraw/zinc/69/69/41/563696941.db2.gz WJHATDUNTSUYCK-UHFFFAOYSA-N 1 1 310.806 4.332 50 5 DIBAMO COc1ccc(C[N@@H+]2CCC[C@H]2c2ccsc2)cc1[N+](=O)[O-] ZINC000051853008 563724104 /nfs/dbraw/zinc/72/41/04/563724104.db2.gz NNMNQLSECSNTMH-AWEZNQCLSA-N 1 1 318.398 4.002 50 5 DIBAMO COc1ccc(C[N@H+]2CCC[C@H]2c2ccsc2)cc1[N+](=O)[O-] ZINC000051853008 563724106 /nfs/dbraw/zinc/72/41/06/563724106.db2.gz NNMNQLSECSNTMH-AWEZNQCLSA-N 1 1 318.398 4.002 50 5 DIBAMO O=[N+]([O-])c1ccc(C[N@H+](Cc2ccco2)Cc2ccccc2)cc1 ZINC000015482894 182004810 /nfs/dbraw/zinc/00/48/10/182004810.db2.gz NXPQKJPFBANGDK-UHFFFAOYSA-N 1 1 322.364 4.390 50 5 DIBAMO O=[N+]([O-])c1ccc(C[N@@H+](Cc2ccco2)Cc2ccccc2)cc1 ZINC000015482894 182004811 /nfs/dbraw/zinc/00/48/11/182004811.db2.gz NXPQKJPFBANGDK-UHFFFAOYSA-N 1 1 322.364 4.390 50 5 DIBAMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@H]2CCc2ccccc2)cs1 ZINC000084528479 563827649 /nfs/dbraw/zinc/82/76/49/563827649.db2.gz CVXLJGANTSMEQG-MRXNPFEDSA-N 1 1 316.426 4.254 50 5 DIBAMO O=[N+]([O-])c1ccc(OCc2ccccc2)cc1/C=C\[NH+]1CCCC1 ZINC000063604051 184285762 /nfs/dbraw/zinc/28/57/62/184285762.db2.gz MGEKYRBCSOMJOW-RAXLEYEMSA-N 1 1 324.380 4.240 50 5 DIBAMO C[NH+](C)CCCNc1c2[nH]c3ccccc3c2nc2ccccc21 ZINC000013675781 563385462 /nfs/dbraw/zinc/38/54/62/563385462.db2.gz CTDCVGDSVHUYMA-UHFFFAOYSA-N 1 1 318.424 4.233 50 5 DIBAMO COc1ccc(C[N@H+]2CCC[C@@H]2c2cccs2)cc1[N+](=O)[O-] ZINC000051230664 563669493 /nfs/dbraw/zinc/66/94/93/563669493.db2.gz PGEUHPPVDCQUAA-CYBMUJFWSA-N 1 1 318.398 4.002 50 5 DIBAMO