smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1ccc(CN2c3ccccc3[N@@H+](CC(=O)c3ccc([N+](=O)[O-])cc3)C2=N)cc1 ZINC000020828075 519033448 /nfs/dbraw/zinc/03/34/48/519033448.db2.gz NGEREHMUXGOSEK-UHFFFAOYSA-N 1 2 442.519 5.059 50 5 IKBALO CC(C)(C)c1ccc(CN2c3ccccc3[N@H+](CC(=O)c3ccc([N+](=O)[O-])cc3)C2=N)cc1 ZINC000020828075 519033461 /nfs/dbraw/zinc/03/34/61/519033461.db2.gz NGEREHMUXGOSEK-UHFFFAOYSA-N 1 2 442.519 5.059 50 5 IKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000035600956 527177886 /nfs/dbraw/zinc/17/78/86/527177886.db2.gz UBPGGPMECGXDKG-KSSFIOAISA-N 1 2 441.837 5.202 50 5 IKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000035600956 527177891 /nfs/dbraw/zinc/17/78/91/527177891.db2.gz UBPGGPMECGXDKG-KSSFIOAISA-N 1 2 441.837 5.202 50 5 IKBALO FC(F)Oc1ccc(Br)cc1-c1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000012560443 527695824 /nfs/dbraw/zinc/69/58/24/527695824.db2.gz ZAADCAZACZDWML-UHFFFAOYSA-N 1 2 440.247 6.067 50 5 IKBALO Cc1cccn2cc(-c3cccc(NC(=O)c4cc5c(ccc6ccccc65)oc4=O)c3)[nH+]c12 ZINC000001430445 568794804 /nfs/dbraw/zinc/79/48/04/568794804.db2.gz PCEPOSWDGQOGDZ-UHFFFAOYSA-N 1 2 445.478 5.822 50 5 IKBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000037523138 569198466 /nfs/dbraw/zinc/19/84/66/569198466.db2.gz TYNXNMFNMWNVAU-JOCHJYFZSA-N 1 2 445.441 5.419 50 5 IKBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000037523138 569198468 /nfs/dbraw/zinc/19/84/68/569198468.db2.gz TYNXNMFNMWNVAU-JOCHJYFZSA-N 1 2 445.441 5.419 50 5 IKBALO O=[N+]([O-])c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1/C=C/[NH+]1CCCC1 ZINC000082049910 569304870 /nfs/dbraw/zinc/30/48/70/569304870.db2.gz DNEJPOSZPBWBLS-DTQAZKPQSA-N 1 2 430.504 5.819 50 5 IKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000226311699 569419543 /nfs/dbraw/zinc/41/95/43/569419543.db2.gz UBPGGPMECGXDKG-KDOFPFPSSA-N 1 2 441.837 5.202 50 5 IKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000226311699 569419544 /nfs/dbraw/zinc/41/95/44/569419544.db2.gz UBPGGPMECGXDKG-KDOFPFPSSA-N 1 2 441.837 5.202 50 5 IKBALO COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000009283614 569518903 /nfs/dbraw/zinc/51/89/03/569518903.db2.gz QCCGSQHXZDSSHR-UHFFFAOYSA-N 1 2 428.517 5.084 50 5 IKBALO Brc1ccc(-n2c(-c3ccccc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000009379784 569527825 /nfs/dbraw/zinc/52/78/25/569527825.db2.gz MWSDALSAYNHHDF-UHFFFAOYSA-N 1 2 438.328 6.861 50 5 IKBALO CCN(C(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21)c1cccc(C)c1 ZINC000009529494 569544817 /nfs/dbraw/zinc/54/48/17/569544817.db2.gz AOGDLEWKISJHNM-UHFFFAOYSA-N 1 2 426.545 5.489 50 5 IKBALO CC[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1cccc(OC)c1 ZINC000009529504 569544936 /nfs/dbraw/zinc/54/49/36/569544936.db2.gz YCBAHIUIAVSPMJ-QFIPXVFZSA-N 1 2 442.544 5.554 50 5 IKBALO COc1cc(C[N@@H+]2CCCn3c4ccc(C)cc4c4c3[C@@H]2CCC4)c([N+](=O)[O-])cc1OC ZINC000022078056 522381043 /nfs/dbraw/zinc/38/10/43/522381043.db2.gz WZKPVNWUXURYBA-NRFANRHFSA-N 1 2 435.524 5.158 50 5 IKBALO COc1cc(C[N@H+]2CCCn3c4ccc(C)cc4c4c3[C@@H]2CCC4)c([N+](=O)[O-])cc1OC ZINC000022078056 522381049 /nfs/dbraw/zinc/38/10/49/522381049.db2.gz WZKPVNWUXURYBA-NRFANRHFSA-N 1 2 435.524 5.158 50 5 IKBALO COc1ccccc1[C@@H](Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1[nH+]ccn1C ZINC000012551332 524740686 /nfs/dbraw/zinc/74/06/86/524740686.db2.gz VOBPDHVDVYBDRR-QGZVFWFLSA-N 1 2 440.809 5.211 50 5 IKBALO CCNc1cc2oc3c/c(=[NH+]/CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C ZINC000031291627 556521621 /nfs/dbraw/zinc/52/16/21/556521621.db2.gz FRWVYEYQVJKWSZ-FAJYDZGRSA-N 1 2 428.532 5.960 50 5 IKBALO Cc1ccc(N(C(=O)CC(C)C)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000034683302 557848424 /nfs/dbraw/zinc/84/84/24/557848424.db2.gz RRGCMMCEOXZSAR-UHFFFAOYSA-N 1 2 443.975 5.600 50 5 IKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000016591638 568924494 /nfs/dbraw/zinc/92/44/94/568924494.db2.gz UBPGGPMECGXDKG-RDTXWAMCSA-N 1 2 441.837 5.202 50 5 IKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000016591638 568924495 /nfs/dbraw/zinc/92/44/95/568924495.db2.gz UBPGGPMECGXDKG-RDTXWAMCSA-N 1 2 441.837 5.202 50 5 IKBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000037523137 569198415 /nfs/dbraw/zinc/19/84/15/569198415.db2.gz TYNXNMFNMWNVAU-QFIPXVFZSA-N 1 2 445.441 5.419 50 5 IKBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000037523137 569198417 /nfs/dbraw/zinc/19/84/17/569198417.db2.gz TYNXNMFNMWNVAU-QFIPXVFZSA-N 1 2 445.441 5.419 50 5 IKBALO O=C(Nc1nc2ccccc2c2[nH+]c3ccccc3n21)c1sc2ccccc2c1Cl ZINC000009404718 569529721 /nfs/dbraw/zinc/52/97/21/569529721.db2.gz CZGNMTUOHUJOFC-UHFFFAOYSA-N 1 2 428.904 6.156 50 5 IKBALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)ccc3[nH+]2)cc1 ZINC000020532793 524713218 /nfs/dbraw/zinc/71/32/18/524713218.db2.gz KCWXLAVZAZAPGB-UHFFFAOYSA-N 1 2 442.475 5.764 50 5 IKBALO C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012577406 526085124 /nfs/dbraw/zinc/08/51/24/526085124.db2.gz BPXCQIDNWKVLBT-GOSISDBHSA-N 1 2 437.490 5.341 50 5 IKBALO C[C@H](c1cccc([N+](=O)[O-])c1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012577406 526085129 /nfs/dbraw/zinc/08/51/29/526085129.db2.gz BPXCQIDNWKVLBT-GOSISDBHSA-N 1 2 437.490 5.341 50 5 IKBALO CC[C@H]([NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc(C(F)(F)F)cs1 ZINC000236966173 568734100 /nfs/dbraw/zinc/73/41/00/568734100.db2.gz ZFGRPGKDBJXPIT-AWEZNQCLSA-N 1 2 445.850 6.224 50 5 IKBALO O=[N+]([O-])c1c2c(ccc1-c1[nH+]c3ccc(Cl)cn3c1Nc1ccc(Cl)cc1)OCO2 ZINC000020138838 569336066 /nfs/dbraw/zinc/33/60/66/569336066.db2.gz KNOVPWPLTDOSOZ-UHFFFAOYSA-N 1 2 443.246 5.689 50 5 IKBALO O=[N+]([O-])c1ccccc1Oc1nc(C[NH+]2CCCCC2)nc2scc(-c3ccccc3)c21 ZINC000002650042 569413546 /nfs/dbraw/zinc/41/35/46/569413546.db2.gz WTDSRWOVCIHSAX-UHFFFAOYSA-N 1 2 446.532 6.045 50 5 IKBALO CCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000009529495 569544842 /nfs/dbraw/zinc/54/48/42/569544842.db2.gz BFKKALMDYPJGJF-UHFFFAOYSA-N 1 2 426.545 5.177 50 5 IKBALO CC[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccc(Cl)cc1 ZINC000009529496 569544933 /nfs/dbraw/zinc/54/49/33/569544933.db2.gz HJSURBSRMNBNAF-NRFANRHFSA-N 1 2 446.963 6.199 50 5 IKBALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12 ZINC000004757605 132273446 /nfs/dbraw/zinc/27/34/46/132273446.db2.gz MYDCZEWWOWYFKS-UHFFFAOYSA-N 1 2 438.915 5.593 50 5 IKBALO CCOc1ccc(-n2c(-c3ccc(CC)cc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000012523729 520829796 /nfs/dbraw/zinc/82/97/96/520829796.db2.gz XINKXPPUFMYSNN-UHFFFAOYSA-N 1 2 431.539 7.060 50 5 IKBALO COc1cc(C[N@@H+]2CCCn3c4ccc(C)cc4c4c3[C@H]2CCC4)c([N+](=O)[O-])cc1OC ZINC000022078059 522381898 /nfs/dbraw/zinc/38/18/98/522381898.db2.gz WZKPVNWUXURYBA-OAQYLSRUSA-N 1 2 435.524 5.158 50 5 IKBALO COc1cc(C[N@H+]2CCCn3c4ccc(C)cc4c4c3[C@H]2CCC4)c([N+](=O)[O-])cc1OC ZINC000022078059 522381907 /nfs/dbraw/zinc/38/19/07/522381907.db2.gz WZKPVNWUXURYBA-OAQYLSRUSA-N 1 2 435.524 5.158 50 5 IKBALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3[nH+]2)cc1 ZINC000020532790 524713245 /nfs/dbraw/zinc/71/32/45/524713245.db2.gz LNOIXGQDQPTTCC-UHFFFAOYSA-N 1 2 428.448 5.456 50 5 IKBALO COc1ccccc1[C@H](Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1[nH+]ccn1C ZINC000012551335 524797166 /nfs/dbraw/zinc/79/71/66/524797166.db2.gz VOBPDHVDVYBDRR-KRWDZBQOSA-N 1 2 440.809 5.211 50 5 IKBALO COc1ccc([C@@H](Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)cc1 ZINC000012551231 525205084 /nfs/dbraw/zinc/20/50/84/525205084.db2.gz QMECOQCOKCDSKF-QGZVFWFLSA-N 1 2 440.809 5.211 50 5 IKBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012577416 526077535 /nfs/dbraw/zinc/07/75/35/526077535.db2.gz BPXCQIDNWKVLBT-SFHVURJKSA-N 1 2 437.490 5.341 50 5 IKBALO C[C@@H](c1cccc([N+](=O)[O-])c1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012577416 526077543 /nfs/dbraw/zinc/07/75/43/526077543.db2.gz BPXCQIDNWKVLBT-SFHVURJKSA-N 1 2 437.490 5.341 50 5 IKBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)Nc1cc(C(F)(F)F)ccc1-n1cc[nH+]c1 ZINC000012559282 527130771 /nfs/dbraw/zinc/13/07/71/527130771.db2.gz JTKDEQILUMKEFN-UHFFFAOYSA-N 1 2 425.754 5.097 50 5 IKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000016591639 568924499 /nfs/dbraw/zinc/92/44/99/568924499.db2.gz UBPGGPMECGXDKG-KBXCAEBGSA-N 1 2 441.837 5.202 50 5 IKBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](c1ccccc1)[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000016591639 568924500 /nfs/dbraw/zinc/92/45/00/568924500.db2.gz UBPGGPMECGXDKG-KBXCAEBGSA-N 1 2 441.837 5.202 50 5 IKBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347375 569081422 /nfs/dbraw/zinc/08/14/22/569081422.db2.gz BLPAAGCQKUOYQC-JOCHJYFZSA-N 1 2 445.441 5.419 50 5 IKBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347375 569081423 /nfs/dbraw/zinc/08/14/23/569081423.db2.gz BLPAAGCQKUOYQC-JOCHJYFZSA-N 1 2 445.441 5.419 50 5 IKBALO C[N@H+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000012985913 569305650 /nfs/dbraw/zinc/30/56/50/569305650.db2.gz QVRBIAFZMSJLIA-QFIPXVFZSA-N 1 2 427.863 5.047 50 5 IKBALO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000012985913 569305651 /nfs/dbraw/zinc/30/56/51/569305651.db2.gz QVRBIAFZMSJLIA-QFIPXVFZSA-N 1 2 427.863 5.047 50 5 IKBALO CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000002959662 569432532 /nfs/dbraw/zinc/43/25/32/569432532.db2.gz CMTUHBDIYJGVIQ-UHFFFAOYSA-N 1 2 426.545 5.890 50 5 IKBALO CC(=O)N(Cc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccccc1Br ZINC000003067693 569439808 /nfs/dbraw/zinc/43/98/08/569439808.db2.gz OPSMQISDDMMDHA-UHFFFAOYSA-N 1 2 445.320 5.351 50 5 IKBALO Cc1[nH+]c2cc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)ccc2n1-c1ccccc1 ZINC000009367609 569526481 /nfs/dbraw/zinc/52/64/81/569526481.db2.gz FRTLWPPVDVBXAN-UHFFFAOYSA-N 1 2 428.473 5.709 50 5 IKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccc(Br)cc1 ZINC000009472541 569538953 /nfs/dbraw/zinc/53/89/53/569538953.db2.gz WLZKCVZFVBFOMP-UHFFFAOYSA-N 1 2 448.345 5.773 50 5 IKBALO CC[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccc(Cl)cc1 ZINC000009529497 569544893 /nfs/dbraw/zinc/54/48/93/569544893.db2.gz HJSURBSRMNBNAF-OAQYLSRUSA-N 1 2 446.963 6.199 50 5 IKBALO CC[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccccc1OC ZINC000009529502 569544924 /nfs/dbraw/zinc/54/49/24/569544924.db2.gz ZUJORJDWKKZAIK-QFIPXVFZSA-N 1 2 442.544 5.554 50 5 IKBALO O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000009730457 569564444 /nfs/dbraw/zinc/56/44/44/569564444.db2.gz KCUJIBZSEJPOEO-UHFFFAOYSA-N 1 2 447.432 5.009 50 5 IKBALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000004757608 132273434 /nfs/dbraw/zinc/27/34/34/132273434.db2.gz PRLHCNLYDRGELI-UHFFFAOYSA-N 1 2 438.915 5.593 50 5 IKBALO COc1ccc([C@H](Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)cc1 ZINC000012551232 525375947 /nfs/dbraw/zinc/37/59/47/525375947.db2.gz QMECOQCOKCDSKF-KRWDZBQOSA-N 1 2 440.809 5.211 50 5 IKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)NCc1ccc(Cl)cc1 ZINC000012622014 527062236 /nfs/dbraw/zinc/06/22/36/527062236.db2.gz FTIBNSUPPGQFMH-UHFFFAOYSA-N 1 2 432.936 5.098 50 5 IKBALO O=C(Nc1ccc(-c2c3ccccc3[nH+]c3ccccc32)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000013893864 556328215 /nfs/dbraw/zinc/32/82/15/556328215.db2.gz WICGSVRBPPFUFX-UHFFFAOYSA-N 1 2 432.567 7.210 50 5 IKBALO CC[C@@H]([NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc(C(F)(F)F)cs1 ZINC000237030462 568738178 /nfs/dbraw/zinc/73/81/78/568738178.db2.gz ZFGRPGKDBJXPIT-CQSZACIVSA-N 1 2 445.850 6.224 50 5 IKBALO CCc1ccc(NC(=O)[C@@H](CC)Sc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000002959693 569432492 /nfs/dbraw/zinc/43/24/92/569432492.db2.gz LISBMJDKWVFUCN-HSZRJFAPSA-N 1 2 440.572 6.108 50 5 IKBALO CC[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)NCc1ccc(C)cc1 ZINC000009529507 569544905 /nfs/dbraw/zinc/54/49/05/569544905.db2.gz NKQZENUAGZGPSL-HSZRJFAPSA-N 1 2 440.572 5.531 50 5 IKBALO COc1ccccc1-c1noc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)n1 ZINC000009670033 569558224 /nfs/dbraw/zinc/55/82/24/569558224.db2.gz ZTKFKNMWTHBTIN-UHFFFAOYSA-N 1 2 439.500 5.387 50 5 IKBALO Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)c[nH+]1 ZINC000071318831 556880356 /nfs/dbraw/zinc/88/03/56/556880356.db2.gz GUXXEUUYCAYESJ-UHFFFAOYSA-N 1 2 432.405 5.202 50 5 in-vitro IKBALO Cc1[nH+]c2ccccc2n1CCc1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1 ZINC000033327016 557109088 /nfs/dbraw/zinc/10/90/88/557109088.db2.gz BTFDBOOVCWDRAT-UHFFFAOYSA-N 1 2 449.490 5.034 50 5 IKBALO CCCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000034683348 557848413 /nfs/dbraw/zinc/84/84/13/557848413.db2.gz IUEHQEFJZLYJPL-UHFFFAOYSA-N 1 2 429.948 5.354 50 5 IKBALO O=[N+]([O-])c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCOCC4)n3c2)c1 ZINC000085422729 568819689 /nfs/dbraw/zinc/81/96/89/568819689.db2.gz HTRPCIFMAICIOB-UHFFFAOYSA-N 1 2 448.910 5.062 50 5 IKBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347374 569081401 /nfs/dbraw/zinc/08/14/01/569081401.db2.gz BLPAAGCQKUOYQC-QFIPXVFZSA-N 1 2 445.441 5.419 50 5 IKBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347374 569081402 /nfs/dbraw/zinc/08/14/02/569081402.db2.gz BLPAAGCQKUOYQC-QFIPXVFZSA-N 1 2 445.441 5.419 50 5 IKBALO CCOc1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000036348442 569081748 /nfs/dbraw/zinc/08/17/48/569081748.db2.gz HZJVQSRSSSNLHZ-HSZRJFAPSA-N 1 2 425.916 5.444 50 5 IKBALO CCOc1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000036348442 569081749 /nfs/dbraw/zinc/08/17/49/569081749.db2.gz HZJVQSRSSSNLHZ-HSZRJFAPSA-N 1 2 425.916 5.444 50 5 IKBALO CCOc1ccc(-n2c(-c3ccc(OC)cc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000002448219 569304593 /nfs/dbraw/zinc/30/45/93/569304593.db2.gz SDXFZVABZXDHIY-UHFFFAOYSA-N 1 2 433.511 6.506 50 5 IKBALO C[N@H+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000012985915 569305644 /nfs/dbraw/zinc/30/56/44/569305644.db2.gz QVRBIAFZMSJLIA-JOCHJYFZSA-N 1 2 427.863 5.047 50 5 IKBALO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000012985915 569305645 /nfs/dbraw/zinc/30/56/45/569305645.db2.gz QVRBIAFZMSJLIA-JOCHJYFZSA-N 1 2 427.863 5.047 50 5 IKBALO CCc1ccc(NC(=O)[C@H](CC)Sc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000002959695 569432521 /nfs/dbraw/zinc/43/25/21/569432521.db2.gz LISBMJDKWVFUCN-QHCPKHFHSA-N 1 2 440.572 6.108 50 5 IKBALO CC[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccccc1OC ZINC000009529503 569544868 /nfs/dbraw/zinc/54/48/68/569544868.db2.gz ZUJORJDWKKZAIK-JOCHJYFZSA-N 1 2 442.544 5.554 50 5 IKBALO CC[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1cccc(C)c1 ZINC000009529501 569544916 /nfs/dbraw/zinc/54/49/16/569544916.db2.gz XULUAZPQVSNFNR-JOCHJYFZSA-N 1 2 426.545 5.854 50 5 IKBALO CCCCCCc1cc2cc(-c3nc4ccccc4[nH]3)c3[nH+]c4ccccc4n3c2cc1O ZINC000004417656 556501122 /nfs/dbraw/zinc/50/11/22/556501122.db2.gz AMEPDYLJUDOWOQ-UHFFFAOYSA-N 1 2 434.543 7.012 50 5 IKBALO c1ccc2c(c1)nc1ccccc1c2SCCSc1c2ccccc2[nH+]c2ccccc21 ZINC000005487246 556818476 /nfs/dbraw/zinc/81/84/76/556818476.db2.gz NKOUFMUVMWFRRE-UHFFFAOYSA-N 1 2 448.616 7.974 50 5 IKBALO C[C@H](c1nc2ccccc2s1)[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000024572837 557456145 /nfs/dbraw/zinc/45/61/45/557456145.db2.gz NHORYLBBGUBWEA-CYBMUJFWSA-N 1 2 436.459 5.107 50 5 IKBALO C[C@@H](c1nc2ccccc2s1)[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000024572841 557456177 /nfs/dbraw/zinc/45/61/77/557456177.db2.gz NHORYLBBGUBWEA-ZDUSSCGKSA-N 1 2 436.459 5.107 50 5 IKBALO CCCC(=O)N(c1ccc(C)c(F)c1)C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000034683640 557848415 /nfs/dbraw/zinc/84/84/15/557848415.db2.gz UNRFTZPWJQVIGR-UHFFFAOYSA-N 1 2 447.938 5.493 50 5 IKBALO CCNc1cc2oc3c/c(=[NH+]/CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C ZINC000012405053 562981883 /nfs/dbraw/zinc/98/18/83/562981883.db2.gz IWWWBRIIGAXLCJ-KRUMMXJUSA-N 1 2 442.559 6.351 50 5 in-vitro IKBALO CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)c1C ZINC000008760676 569474207 /nfs/dbraw/zinc/47/42/07/569474207.db2.gz LODDPIOUBJTVOM-UHFFFAOYSA-N 1 2 428.517 5.158 50 5 IKBALO CC[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1cccc(C)c1 ZINC000009529500 569544897 /nfs/dbraw/zinc/54/48/97/569544897.db2.gz XULUAZPQVSNFNR-QFIPXVFZSA-N 1 2 426.545 5.854 50 5 IKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1ccc(Cl)cc1F ZINC000016400187 557151272 /nfs/dbraw/zinc/15/12/72/557151272.db2.gz FPAZCBFBDOERCZ-UHFFFAOYSA-N 1 2 436.899 5.559 50 5 IKBALO O=C(c1ccccc1)N(c1ccccc1)C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000034683492 557848399 /nfs/dbraw/zinc/84/83/99/557848399.db2.gz UTHHENUBLGRMKS-UHFFFAOYSA-N 1 2 449.938 5.560 50 5 IKBALO CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C ZINC000003861461 557851836 /nfs/dbraw/zinc/85/18/36/557851836.db2.gz IWWWBRIIGAXLCJ-BGABXYSRSA-N 1 2 442.559 6.351 50 5 IKBALO CCOc1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000036348441 569081752 /nfs/dbraw/zinc/08/17/52/569081752.db2.gz HZJVQSRSSSNLHZ-QHCPKHFHSA-N 1 2 425.916 5.444 50 5 IKBALO CCOc1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000036348441 569081753 /nfs/dbraw/zinc/08/17/53/569081753.db2.gz HZJVQSRSSSNLHZ-QHCPKHFHSA-N 1 2 425.916 5.444 50 5 IKBALO O=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)c(C[NH+]1CCOCC1)n2Cc1ccccc1 ZINC000020028404 569332472 /nfs/dbraw/zinc/33/24/72/569332472.db2.gz FNQNNDVPKJKBNT-UHFFFAOYSA-N 1 2 427.504 5.097 50 5 IKBALO CC[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)NCc1ccc(C)cc1 ZINC000009529506 569544864 /nfs/dbraw/zinc/54/48/64/569544864.db2.gz NKQZENUAGZGPSL-QHCPKHFHSA-N 1 2 440.572 5.531 50 5 IKBALO CC[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1cccc(OC)c1 ZINC000009529505 569544883 /nfs/dbraw/zinc/54/48/83/569544883.db2.gz YCBAHIUIAVSPMJ-JOCHJYFZSA-N 1 2 442.544 5.554 50 5 IKBALO