smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000059559198 569606923 /nfs/dbraw/zinc/60/69/23/569606923.db2.gz PKNOPSJOGMZVEU-UHFFFAOYSA-N 1 1 485.371 5.476 40 5 JKBBMO C[C@@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537662 570003693 /nfs/dbraw/zinc/00/36/93/570003693.db2.gz CAGRUAQKMNELLP-JOCHJYFZSA-N 1 1 479.621 6.079 40 5 JKBBMO C[C@H]1CCC[N@@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537620 570003726 /nfs/dbraw/zinc/00/37/26/570003726.db2.gz DOKANXSXMKKCFW-QFIPXVFZSA-N 1 1 479.621 5.936 40 5 JKBBMO O=C(C[NH+]1CCCCC1)Nc1ccc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc1 ZINC000002030008 526736718 /nfs/dbraw/zinc/73/67/18/526736718.db2.gz YCNJGKRHFIWGJC-UHFFFAOYSA-N 1 1 471.604 7.146 40 5 JKBBMO O=C(c1ccc(Cl)cc1)[C@@H]([C@H](c1ccccc1[N+](=O)[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000001578751 553979132 /nfs/dbraw/zinc/97/91/32/553979132.db2.gz ONCGYVZSXREYSS-BJKOFHAPSA-N 1 1 455.986 5.513 40 5 JKBBMO O=C(c1ccc(Cl)cc1)[C@H]([C@H](c1ccccc1[N+](=O)[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000001578749 553979155 /nfs/dbraw/zinc/97/91/55/553979155.db2.gz ONCGYVZSXREYSS-ZEQRLZLVSA-N 1 1 455.986 5.513 40 5 JKBBMO Cc1c(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)cccc1[N+](=O)[O-] ZINC000014273629 555773963 /nfs/dbraw/zinc/77/39/63/555773963.db2.gz JLMWNKFDCOJFMS-UHFFFAOYSA-N 1 1 464.953 5.131 40 5 JKBBMO CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 ZINC000057315703 569597269 /nfs/dbraw/zinc/59/72/69/569597269.db2.gz DUNMYKARAHXRLH-FMIVXFBMSA-N 1 1 480.952 5.302 40 5 JKBBMO C[C@@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225507302 570000883 /nfs/dbraw/zinc/00/08/83/570000883.db2.gz ONIHOLOVMMJRCJ-OAQYLSRUSA-N 1 1 465.594 5.689 40 5 JKBBMO C[C@@H]1C[C@H](C)C[N@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225506814 570000913 /nfs/dbraw/zinc/00/09/13/570000913.db2.gz LSZDVCGUFRSNPG-OYRHEFFESA-N 1 1 465.594 5.402 40 5 JKBBMO O=C(c1ccc(Cl)cc1)[C@H]([C@@H](c1ccccc1[N+](=O)[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000001578750 553979182 /nfs/dbraw/zinc/97/91/82/553979182.db2.gz ONCGYVZSXREYSS-RPWUZVMVSA-N 1 1 455.986 5.513 40 5 JKBBMO Cc1cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)cc2)ccc1[N+](=O)[O-] ZINC000059557258 569606712 /nfs/dbraw/zinc/60/67/12/569606712.db2.gz SRVSZXLVELRBNY-UHFFFAOYSA-N 1 1 464.953 5.131 40 5 JKBBMO C[C@@H]1CCC[N@@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225507212 570000887 /nfs/dbraw/zinc/00/08/87/570000887.db2.gz GVUZVPZNPXPOSQ-OAQYLSRUSA-N 1 1 465.594 5.546 40 5 JKBBMO C[C@H]1CCC[N@@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225507248 570000895 /nfs/dbraw/zinc/00/08/95/570000895.db2.gz GVUZVPZNPXPOSQ-NRFANRHFSA-N 1 1 465.594 5.546 40 5 JKBBMO O=C(c1ccc(Cl)cc1)[C@@H]([C@@H](c1ccccc1[N+](=O)[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000001578752 553979141 /nfs/dbraw/zinc/97/91/41/553979141.db2.gz ONCGYVZSXREYSS-DNQXCXABSA-N 1 1 455.986 5.513 40 5 JKBBMO C[C@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225507347 570000830 /nfs/dbraw/zinc/00/08/30/570000830.db2.gz ONIHOLOVMMJRCJ-NRFANRHFSA-N 1 1 465.594 5.689 40 5 JKBBMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000059559199 569606933 /nfs/dbraw/zinc/60/69/33/569606933.db2.gz UTNALBKSIZADGJ-UHFFFAOYSA-N 1 1 485.371 5.476 40 5 JKBBMO O=[N+]([O-])c1cccc(COc2ccc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Cl)c1 ZINC000108189762 569858990 /nfs/dbraw/zinc/85/89/90/569858990.db2.gz FIIYKVYPMPXNCR-UHFFFAOYSA-N 1 1 482.005 5.321 40 5 JKBBMO C[C@H]1CCC[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225506638 570000905 /nfs/dbraw/zinc/00/09/05/570000905.db2.gz PFCTYKAVBTUFBD-FQEVSTJZSA-N 1 1 451.567 5.156 40 5 JKBBMO C[C@@H]1CCC[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537050 570003589 /nfs/dbraw/zinc/00/35/89/570003589.db2.gz BPJZTLYNLNYBJN-OAQYLSRUSA-N 1 1 465.594 5.546 40 5 JKBBMO CCc1nc(N)nc(N)c1-c1ccc(NCCCCCCCCCCCC[NH3+])c([N+](=O)[O-])c1 ZINC000034701257 522383432 /nfs/dbraw/zinc/38/34/32/522383432.db2.gz BJTINJATZCBVPW-UHFFFAOYSA-N 1 1 457.623 5.050 40 5 JKBBMO CC[NH+]1CCN(c2ccc(NC(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)cc2Cl)CC1 ZINC000057313249 569596585 /nfs/dbraw/zinc/59/65/85/569596585.db2.gz KNPSQTVTEOYFLC-UHFFFAOYSA-N 1 1 479.389 5.511 40 5 JKBBMO C[C@H]1CCC[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537082 570003563 /nfs/dbraw/zinc/00/35/63/570003563.db2.gz BPJZTLYNLNYBJN-NRFANRHFSA-N 1 1 465.594 5.546 40 5 JKBBMO C[C@@H]1C[C@H](C)C[N@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537241 570003615 /nfs/dbraw/zinc/00/36/15/570003615.db2.gz MKSUAUWGOCWRGV-SZPZYZBQSA-N 1 1 479.621 5.792 40 5 JKBBMO C[C@H]1CCCC[N@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537696 570003717 /nfs/dbraw/zinc/00/37/17/570003717.db2.gz CAGRUAQKMNELLP-QFIPXVFZSA-N 1 1 479.621 6.079 40 5 JKBBMO Nc1ccc2c(c1)nc1ccccc1c2SCCSc1c2ccccc2[nH+]c2cc(N)ccc21 ZINC000005615616 527509059 /nfs/dbraw/zinc/50/90/59/527509059.db2.gz MRJHDAKEJAELBN-UHFFFAOYSA-N 1 1 478.646 7.138 40 5 JKBBMO CC1=C[C@@H](C[N@@H+](C)Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000035442695 560079709 /nfs/dbraw/zinc/07/97/09/560079709.db2.gz AJOTUSLDCBFHSQ-LSQMVHIFSA-N 1 1 475.593 5.569 40 5 biogenic,in-vitro JKBBMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000059559229 569606878 /nfs/dbraw/zinc/60/68/78/569606878.db2.gz NQOAEVHTFWCYJY-MDWZMJQESA-N 1 1 476.964 5.222 40 5 JKBBMO O=[N+]([O-])c1ccc(COc2ccc(C(=S)N3CC[NH+](Cc4ccccc4)CC3)cc2Cl)cc1 ZINC000033713376 569631452 /nfs/dbraw/zinc/63/14/52/569631452.db2.gz NVAKCSKQJFUGRT-UHFFFAOYSA-N 1 1 482.005 5.321 40 5 JKBBMO C[C@@H]1CCCC[N@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225506681 570000839 /nfs/dbraw/zinc/00/08/39/570000839.db2.gz KDZQBTNBBXVTCS-HXUWFJFHSA-N 1 1 451.567 5.299 40 5 JKBBMO C[C@H]1CCCC[N@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225506721 570000910 /nfs/dbraw/zinc/00/09/10/570000910.db2.gz KDZQBTNBBXVTCS-FQEVSTJZSA-N 1 1 451.567 5.299 40 5 JKBBMO C[C@H]1CCCC[N@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537167 570003606 /nfs/dbraw/zinc/00/36/06/570003606.db2.gz BPDWJOQDVRRTTC-NRFANRHFSA-N 1 1 465.594 5.689 40 5 JKBBMO C[C@@H]1CCC[N@@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)C1 ZINC000225537590 570003711 /nfs/dbraw/zinc/00/37/11/570003711.db2.gz DOKANXSXMKKCFW-JOCHJYFZSA-N 1 1 479.621 5.936 40 5 JKBBMO C[C@@H]1CCC[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)C1 ZINC000225506595 570000786 /nfs/dbraw/zinc/00/07/86/570000786.db2.gz PFCTYKAVBTUFBD-HXUWFJFHSA-N 1 1 451.567 5.156 40 5 JKBBMO C[C@@H]1CCCC[N@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225537136 570003587 /nfs/dbraw/zinc/00/35/87/570003587.db2.gz BPDWJOQDVRRTTC-OAQYLSRUSA-N 1 1 465.594 5.689 40 5 JKBBMO