smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C)cc1[N+](=O)[O-])CC2 ZINC001164662974 719346182 /nfs/dbraw/zinc/34/61/82/719346182.db2.gz BPPNEJXYXKSMDS-UHFFFAOYSA-N 1 2 432.528 3.993 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C)cc1[N+](=O)[O-])CC2 ZINC001164662974 719346186 /nfs/dbraw/zinc/34/61/86/719346186.db2.gz BPPNEJXYXKSMDS-UHFFFAOYSA-N 1 2 432.528 3.993 20 5 IHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([N+](=O)[O-])c(OC)n1)CC2 ZINC001164664114 719347508 /nfs/dbraw/zinc/34/75/08/719347508.db2.gz RLWKLHFIBHSVPY-UHFFFAOYSA-N 1 2 448.527 3.693 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([N+](=O)[O-])c(OC)n1)CC2 ZINC001164664114 719347510 /nfs/dbraw/zinc/34/75/10/719347510.db2.gz RLWKLHFIBHSVPY-UHFFFAOYSA-N 1 2 448.527 3.693 20 5 IHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1C)CC2 ZINC001164663381 719345396 /nfs/dbraw/zinc/34/53/96/719345396.db2.gz FQBMCHCJJNJICS-UHFFFAOYSA-N 1 2 432.528 3.993 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1C)CC2 ZINC001164663381 719345400 /nfs/dbraw/zinc/34/54/00/719345400.db2.gz FQBMCHCJJNJICS-UHFFFAOYSA-N 1 2 432.528 3.993 20 5 IHBDLO O=[N+]([O-])c1ccc2nc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)cnc2c1 ZINC001164672205 719497776 /nfs/dbraw/zinc/49/77/76/719497776.db2.gz GPSMWCAKWFZUKJ-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO O=[N+]([O-])c1ccc2nc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)cnc2c1 ZINC001164672205 719497778 /nfs/dbraw/zinc/49/77/78/719497778.db2.gz GPSMWCAKWFZUKJ-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO CCc1cc(N2CCC3(CC2)c2[nH+]cc(C)n2CCN3C)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164918882 721820326 /nfs/dbraw/zinc/82/03/26/721820326.db2.gz IFWLSXIUNLWGIF-UHFFFAOYSA-N 1 2 447.543 3.560 20 5 IHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1F)CC2 ZINC001164663404 719348844 /nfs/dbraw/zinc/34/88/44/719348844.db2.gz FZXISAJHPXYDFX-UHFFFAOYSA-N 1 2 436.491 3.824 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])cc1F)CC2 ZINC001164663404 719348847 /nfs/dbraw/zinc/34/88/47/719348847.db2.gz FZXISAJHPXYDFX-UHFFFAOYSA-N 1 2 436.491 3.824 20 5 IHBDLO O=[N+]([O-])c1ccc2ncnc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)c2c1 ZINC001164673742 719504567 /nfs/dbraw/zinc/50/45/67/719504567.db2.gz QZESFWYQLAFKLZ-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO O=[N+]([O-])c1ccc2ncnc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)c2c1 ZINC001164673742 719504584 /nfs/dbraw/zinc/50/45/84/719504584.db2.gz QZESFWYQLAFKLZ-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO O=[N+]([O-])c1ccc2ncc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)nc2c1 ZINC001164671122 719495946 /nfs/dbraw/zinc/49/59/46/719495946.db2.gz BQPUYVJMVKLEEE-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO O=[N+]([O-])c1ccc2ncc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)nc2c1 ZINC001164671122 719495956 /nfs/dbraw/zinc/49/59/56/719495956.db2.gz BQPUYVJMVKLEEE-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO O=[N+]([O-])c1ccc2c(c1)ncnc2N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164674415 719503650 /nfs/dbraw/zinc/50/36/50/719503650.db2.gz WUIXOIVFCUPJFS-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO O=[N+]([O-])c1ccc2c(c1)ncnc2N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164674415 719503661 /nfs/dbraw/zinc/50/36/61/719503661.db2.gz WUIXOIVFCUPJFS-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(C)c1[N+](=O)[O-])CC2 ZINC001164663866 719347681 /nfs/dbraw/zinc/34/76/81/719347681.db2.gz OBWYQMVESKOWJY-UHFFFAOYSA-N 1 2 432.528 3.993 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(C)c1[N+](=O)[O-])CC2 ZINC001164663866 719347684 /nfs/dbraw/zinc/34/76/84/719347684.db2.gz OBWYQMVESKOWJY-UHFFFAOYSA-N 1 2 432.528 3.993 20 5 IHBDLO Cc1cc(Cl)c([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)n1 ZINC001164672330 719501509 /nfs/dbraw/zinc/50/15/09/719501509.db2.gz KZUIULKNGCMTDS-UHFFFAOYSA-N 1 2 434.899 3.962 20 5 IHBDLO Cc1cc(Cl)c([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)n1 ZINC001164672330 719501520 /nfs/dbraw/zinc/50/15/20/719501520.db2.gz KZUIULKNGCMTDS-UHFFFAOYSA-N 1 2 434.899 3.962 20 5 IHBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1cc(Cl)nc3ccc([N+](=O)[O-])cc31)C2 ZINC001165009429 721713639 /nfs/dbraw/zinc/71/36/39/721713639.db2.gz UNAIQPRGKUYNHE-UHFFFAOYSA-N 1 2 429.912 3.638 20 5 IHBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1cc(Cl)nc3ccc([N+](=O)[O-])cc31)C2 ZINC001165009429 721713643 /nfs/dbraw/zinc/71/36/43/721713643.db2.gz UNAIQPRGKUYNHE-UHFFFAOYSA-N 1 2 429.912 3.638 20 5 IHBDLO O=[N+]([O-])c1cccc2ncnc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)c21 ZINC001164677887 719529584 /nfs/dbraw/zinc/52/95/84/719529584.db2.gz HYBXRIJXBRAWHW-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO O=[N+]([O-])c1cccc2ncnc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)c21 ZINC001164677887 719529594 /nfs/dbraw/zinc/52/95/94/719529594.db2.gz HYBXRIJXBRAWHW-UHFFFAOYSA-N 1 2 437.475 3.549 20 5 IHBDLO Cc1cnc2n1CC[N@@H+](C)C21CCN(c2cc(Cl)nc3ccc([N+](=O)[O-])cc32)CC1 ZINC001164917841 721819544 /nfs/dbraw/zinc/81/95/44/721819544.db2.gz JIMLREIYQWEROC-UHFFFAOYSA-N 1 2 426.908 3.742 20 5 IHBDLO Cc1cnc2n1CC[N@H+](C)C21CCN(c2cc(Cl)nc3ccc([N+](=O)[O-])cc32)CC1 ZINC001164917841 721819547 /nfs/dbraw/zinc/81/95/47/721819547.db2.gz JIMLREIYQWEROC-UHFFFAOYSA-N 1 2 426.908 3.742 20 5 IHBDLO CC(C)Oc1nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)ccc1[N+](=O)[O-] ZINC001164670409 719525373 /nfs/dbraw/zinc/52/53/73/719525373.db2.gz DENIERJCWQPQSI-UHFFFAOYSA-N 1 2 444.507 3.788 20 5 IHBDLO CC(C)Oc1nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)ccc1[N+](=O)[O-] ZINC001164670409 719525384 /nfs/dbraw/zinc/52/53/84/719525384.db2.gz DENIERJCWQPQSI-UHFFFAOYSA-N 1 2 444.507 3.788 20 5 IHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(OC)cc1[N+](=O)[O-])CC2 ZINC001164664073 719349532 /nfs/dbraw/zinc/34/95/32/719349532.db2.gz QFYIARBPSHYBRB-UHFFFAOYSA-N 1 2 448.527 3.693 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(OC)cc1[N+](=O)[O-])CC2 ZINC001164664073 719349535 /nfs/dbraw/zinc/34/95/35/719349535.db2.gz QFYIARBPSHYBRB-UHFFFAOYSA-N 1 2 448.527 3.693 20 5 IHBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2cc3ccc(Cl)nc3cc2[N+](=O)[O-])CC1 ZINC001164919203 721821857 /nfs/dbraw/zinc/82/18/57/721821857.db2.gz OBYUEMIDMHRRLH-UHFFFAOYSA-N 1 2 426.908 3.742 20 5 IHBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])C2 ZINC001165011467 721701356 /nfs/dbraw/zinc/70/13/56/721701356.db2.gz TWHCFQMKKKHZGB-UHFFFAOYSA-N 1 2 429.912 3.638 20 5 IHBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nc3ccccc3c(Cl)c1[N+](=O)[O-])C2 ZINC001165011467 721701362 /nfs/dbraw/zinc/70/13/62/721701362.db2.gz TWHCFQMKKKHZGB-UHFFFAOYSA-N 1 2 429.912 3.638 20 5 IHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(OC)c([N+](=O)[O-])cn1)CC2 ZINC001164662961 719348874 /nfs/dbraw/zinc/34/88/74/719348874.db2.gz BLHJZDZTVSVEKM-UHFFFAOYSA-N 1 2 448.527 3.693 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(OC)c([N+](=O)[O-])cn1)CC2 ZINC001164662961 719348875 /nfs/dbraw/zinc/34/88/75/719348875.db2.gz BLHJZDZTVSVEKM-UHFFFAOYSA-N 1 2 448.527 3.693 20 5 IHBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)C2 ZINC001165010374 721720763 /nfs/dbraw/zinc/72/07/63/721720763.db2.gz GTJUHXQFCYKFKS-UHFFFAOYSA-N 1 2 439.495 3.638 20 5 IHBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n1)C2 ZINC001165010374 721720770 /nfs/dbraw/zinc/72/07/70/721720770.db2.gz GTJUHXQFCYKFKS-UHFFFAOYSA-N 1 2 439.495 3.638 20 5 IHBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])C2 ZINC001165010589 721721413 /nfs/dbraw/zinc/72/14/13/721721413.db2.gz JUMHNYWZHAEATQ-UHFFFAOYSA-N 1 2 429.912 3.638 20 5 IHBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1cc3ccc(Cl)nc3cc1[N+](=O)[O-])C2 ZINC001165010589 721721416 /nfs/dbraw/zinc/72/14/16/721721416.db2.gz JUMHNYWZHAEATQ-UHFFFAOYSA-N 1 2 429.912 3.638 20 5 IHBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2nc3ccccc3c(Cl)c2[N+](=O)[O-])CC1 ZINC001164917949 721814817 /nfs/dbraw/zinc/81/48/17/721814817.db2.gz RMEZGYITSAEVFM-UHFFFAOYSA-N 1 2 426.908 3.742 20 5 IHBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2ccc([N+](=O)[O-])c(-c3ccc(F)cc3)n2)CC1 ZINC001164918921 721821660 /nfs/dbraw/zinc/82/16/60/721821660.db2.gz IXUNTDQUSTYEGE-UHFFFAOYSA-N 1 2 436.491 3.742 20 5 IHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(F)cc1[N+](=O)[O-])CC2 ZINC001164663867 719347401 /nfs/dbraw/zinc/34/74/01/719347401.db2.gz OCHWROHXIFAHJE-UHFFFAOYSA-N 1 2 436.491 3.824 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(F)cc1[N+](=O)[O-])CC2 ZINC001164663867 719347406 /nfs/dbraw/zinc/34/74/06/719347406.db2.gz OCHWROHXIFAHJE-UHFFFAOYSA-N 1 2 436.491 3.824 20 5 IHBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)C2 ZINC001165010484 721707470 /nfs/dbraw/zinc/70/74/70/721707470.db2.gz JCPVPHYXGUANEV-UHFFFAOYSA-N 1 2 429.912 3.638 20 5 IHBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ccc3c(ccc(Cl)c3[N+](=O)[O-])n1)C2 ZINC001165010484 721707474 /nfs/dbraw/zinc/70/74/74/721707474.db2.gz JCPVPHYXGUANEV-UHFFFAOYSA-N 1 2 429.912 3.638 20 5 IHBDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([N+](=O)[O-])c(C)n1)CC2 ZINC001164663533 719345649 /nfs/dbraw/zinc/34/56/49/719345649.db2.gz JZIMOUFDZBYHQG-UHFFFAOYSA-N 1 2 432.528 3.993 20 5 IHBDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([N+](=O)[O-])c(C)n1)CC2 ZINC001164663533 719345651 /nfs/dbraw/zinc/34/56/51/719345651.db2.gz JZIMOUFDZBYHQG-UHFFFAOYSA-N 1 2 432.528 3.993 20 5 IHBDLO Cc1cc(Cl)nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164672256 719502703 /nfs/dbraw/zinc/50/27/03/719502703.db2.gz ICTGXTALZQUJKZ-UHFFFAOYSA-N 1 2 434.899 3.962 20 5 IHBDLO Cc1cc(Cl)nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c1[N+](=O)[O-] ZINC001164672256 719502714 /nfs/dbraw/zinc/50/27/14/719502714.db2.gz ICTGXTALZQUJKZ-UHFFFAOYSA-N 1 2 434.899 3.962 20 5 IHBDLO