smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164712951 720103319 /nfs/dbraw/zinc/10/33/19/720103319.db2.gz ZBDNWHYDGCMWLU-HXUWFJFHSA-N 2 0 482.589 1.697 20 5 JDBDRP CC(C)[N@H+]1[C@@H]2CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164835785 720518975 /nfs/dbraw/zinc/51/89/75/720518975.db2.gz LIRBMTFNLKDXFU-GBESFXJTSA-N 2 0 455.567 1.369 20 5 JDBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC(F)(F)[C@]2(CC[N@H+](Cc3ccccn3)C2)C1 ZINC001164903676 721692199 /nfs/dbraw/zinc/69/21/99/721692199.db2.gz BMEJTJJQXVTSTH-NRFANRHFSA-N 2 0 474.516 1.927 20 5 JDBDRP COc1cccc(OC)c1C[NH+]1CCC(N(C)c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC1 ZINC001165019249 721839140 /nfs/dbraw/zinc/83/91/40/721839140.db2.gz BLRQQCCJGVBWSN-UHFFFAOYSA-N 2 0 471.562 1.912 20 5 JDBDRP Cc1ccc(C[N@@H+]2CCOC3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])CC3)C2)cc1 ZINC001164938981 721922875 /nfs/dbraw/zinc/92/28/75/721922875.db2.gz FTRLMXFGILGHIP-UHFFFAOYSA-N 2 0 467.574 1.974 20 5 JDBDRP COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164789456 721453522 /nfs/dbraw/zinc/45/35/22/721453522.db2.gz WKVFNBNJOMXYNM-HXUWFJFHSA-N 2 0 489.621 1.528 20 5 JDBDRP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@@H]21 ZINC001165025426 721804378 /nfs/dbraw/zinc/80/43/78/721804378.db2.gz ODEYFUUGZMFDRL-YSIASYRMSA-N 2 0 452.563 1.926 20 5 JDBDRP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164712949 720102216 /nfs/dbraw/zinc/10/22/16/720102216.db2.gz ZBDNWHYDGCMWLU-FQEVSTJZSA-N 2 0 482.589 1.697 20 5 JDBDRP CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC[C@@H]21 ZINC001164835784 720518770 /nfs/dbraw/zinc/51/87/70/720518770.db2.gz LIRBMTFNLKDXFU-FHWLQOOXSA-N 2 0 455.567 1.369 20 5 JDBDRP COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164791159 721473765 /nfs/dbraw/zinc/47/37/65/721473765.db2.gz UVPBBCSISMVLHP-IBGZPJMESA-N 2 0 460.579 1.806 20 5 JDBDRP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@@H]21 ZINC001165025427 721804833 /nfs/dbraw/zinc/80/48/33/721804833.db2.gz ODEYFUUGZMFDRL-YZGWKJHDSA-N 2 0 452.563 1.926 20 5 JDBDRP CC(C)[N@H+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@@H]2CCC[NH+]2C)CC1 ZINC001509518356 1073661206 /nfs/dbraw/zinc/66/12/06/1073661206.db2.gz HACUROYUEBLNMN-NRFANRHFSA-N 2 0 484.605 1.936 20 5 JDBDRP CC(C)[N@H+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@H]2CCC[NH+]2C)CC1 ZINC001509518358 1073662384 /nfs/dbraw/zinc/66/23/84/1073662384.db2.gz HACUROYUEBLNMN-OAQYLSRUSA-N 2 0 484.605 1.936 20 5 JDBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC2(CC1)COCC[N@H+](Cc1ccncc1)C2 ZINC001164961227 722053550 /nfs/dbraw/zinc/05/35/50/722053550.db2.gz WOCOJYGJOHNEFK-UHFFFAOYSA-N 2 0 468.562 1.308 20 5 JDBDRP O=C(NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC001477660974 1069842080 /nfs/dbraw/zinc/84/20/80/1069842080.db2.gz SEWMGUUOOIJJPY-UHFFFAOYSA-N 2 0 454.535 1.429 20 5 JDBDRP COCC[N@@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCC[NH+]2CCC(O)CC2)C[C@H]1C ZINC001504909713 1071862044 /nfs/dbraw/zinc/86/20/44/1071862044.db2.gz DOMVKLCDWGXWTF-LJQANCHMSA-N 2 0 487.605 1.857 20 5 JDBDRP COCC[N@@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCC[NH+]2CCC(O)CC2)C[C@@H]1C ZINC001504909711 1071862195 /nfs/dbraw/zinc/86/21/95/1071862195.db2.gz DOMVKLCDWGXWTF-IBGZPJMESA-N 2 0 487.605 1.857 20 5 JDBDRP COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164789453 721453091 /nfs/dbraw/zinc/45/30/91/721453091.db2.gz WKVFNBNJOMXYNM-FQEVSTJZSA-N 2 0 489.621 1.528 20 5 JDBDRP COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164791163 721474374 /nfs/dbraw/zinc/47/43/74/721474374.db2.gz UVPBBCSISMVLHP-LJQANCHMSA-N 2 0 460.579 1.806 20 5 JDBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC(F)(F)[C@@]2(CC[N@H+](Cc3ccccn3)C2)C1 ZINC001164903681 721692287 /nfs/dbraw/zinc/69/22/87/721692287.db2.gz BMEJTJJQXVTSTH-OAQYLSRUSA-N 2 0 474.516 1.927 20 5 JDBDRP CN1CC[NH+](CC2CCN(C(=O)Nc3cc(N4CC[NH+](C)CC4)ccc3[N+](=O)[O-])CC2)CC1 ZINC001467370791 1068008835 /nfs/dbraw/zinc/00/88/35/1068008835.db2.gz UQZHWTABNDFTPT-UHFFFAOYSA-N 2 0 459.595 1.838 20 5 JDBDRP COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164713512 720158139 /nfs/dbraw/zinc/15/81/39/720158139.db2.gz LSMVWKSJUUKXRG-LJQANCHMSA-N 2 0 453.547 1.974 20 5 JDBDRP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164713511 720157940 /nfs/dbraw/zinc/15/79/40/720157940.db2.gz LSMVWKSJUUKXRG-IBGZPJMESA-N 2 0 453.547 1.974 20 5 JDBDRP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]21 ZINC001165025424 721804301 /nfs/dbraw/zinc/80/43/01/721804301.db2.gz ODEYFUUGZMFDRL-DFQSSKMNSA-N 2 0 452.563 1.926 20 5 JDBDRP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]21 ZINC001165025425 721804429 /nfs/dbraw/zinc/80/44/29/721804429.db2.gz ODEYFUUGZMFDRL-MISYRCLQSA-N 2 0 452.563 1.926 20 5 JDBDRP CCOC(=O)c1cc(S(=O)(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)cc([N+](=O)[O-])c1C ZINC001475575398 1069497180 /nfs/dbraw/zinc/49/71/80/1069497180.db2.gz HIDIXUKJMSUVHI-HZPDHXFCSA-N 2 0 456.565 1.440 20 5 JDBDRP O=C(CN1CCOCC1)N1CC[NH+](CC2CC[NH+](CCc3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001474410798 1069244577 /nfs/dbraw/zinc/24/45/77/1069244577.db2.gz PMHQPRSCFPVYPN-UHFFFAOYSA-N 2 0 459.591 1.326 20 5 JDBDRP CC(C)[N@H+]1[C@@H]2CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]2C[C@H]1Cn1cccn1 ZINC001164835783 720518715 /nfs/dbraw/zinc/51/87/15/720518715.db2.gz LIRBMTFNLKDXFU-CEXWTWQISA-N 2 0 455.567 1.369 20 5 JDBDRP CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC[C@@H]21 ZINC001164835786 720518818 /nfs/dbraw/zinc/51/88/18/720518818.db2.gz LIRBMTFNLKDXFU-QYZOEREBSA-N 2 0 455.567 1.369 20 5 JDBDRP