smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CNCC[NH2+]C[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)N1C(=O)c2ccc3c4c(ccc(c42)C1=O)CC3 ZINC000003916335 561685030 /nfs/dbraw/zinc/68/50/30/561685030.db2.gz BGBVDVNHKBMBEB-RTBURBONSA-N 1 1 605.651 3.848 1 5 KHBFMO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[N@H+]2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)[C@H]1c1ccc(F)c(F)c1 ZINC000003950686 561690384 /nfs/dbraw/zinc/69/03/84/561690384.db2.gz JCWKQYAUPMXURC-GKVSMKOHSA-N 1 1 586.596 3.697 1 5 KHBFMO CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559667 561719614 /nfs/dbraw/zinc/71/96/14/561719614.db2.gz WDEYYJCTUQWQCT-UHFFFAOYSA-N 1 1 524.528 3.699 1 5 KHBFMO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(C2CCCCC2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000013582307 561720186 /nfs/dbraw/zinc/72/01/86/561720186.db2.gz NWGXAOKKVYGEMQ-KAYWLYCHSA-N 1 1 525.093 3.571 1 5 KHBFMO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[N@H+]2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)[C@@H]1c1ccc(F)c(F)c1 ZINC000014096230 561736424 /nfs/dbraw/zinc/73/64/24/561736424.db2.gz JCWKQYAUPMXURC-SSOJOUAXSA-N 1 1 586.596 3.697 1 5 KHBFMO CN(CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1)CCC[NH+](C)C ZINC000026275771 561778150 /nfs/dbraw/zinc/77/81/50/561778150.db2.gz KEHHOOLKJYHAPT-PMERELPUSA-N 1 1 710.927 3.718 1 5 KHBFMO CN(C)CCC[N@@H+](C)CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000026275771 561778148 /nfs/dbraw/zinc/77/81/48/561778148.db2.gz KEHHOOLKJYHAPT-PMERELPUSA-N 1 1 710.927 3.718 1 5 KHBFMO CN(C)CCC[N@H+](C)CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000026275771 561778145 /nfs/dbraw/zinc/77/81/45/561778145.db2.gz KEHHOOLKJYHAPT-PMERELPUSA-N 1 1 710.927 3.718 1 5 KHBFMO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000026942309 561828156 /nfs/dbraw/zinc/82/81/56/561828156.db2.gz HIVXXDSZTCJSFW-WDJVXPEUSA-N 1 1 529.593 3.574 1 5 KHBFMO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[N@H+]2CCN(c3ccccc3[N+](=O)[O-])C[C@H]2C)[C@@H]1c1ccc(F)c(F)c1 ZINC000027549072 561867605 /nfs/dbraw/zinc/86/76/05/561867605.db2.gz JCWKQYAUPMXURC-CRICUBBOSA-N 1 1 586.596 3.697 1 5 KHBFMO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000028371859 561918480 /nfs/dbraw/zinc/91/84/80/561918480.db2.gz NWGXAOKKVYGEMQ-RRPNLBNLSA-N 1 1 525.093 3.571 1 5 KHBFMO C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OC(=O)C(C)(C)C)C[C@H]21 ZINC000028949864 561980922 /nfs/dbraw/zinc/98/09/22/561980922.db2.gz BXSFKFRTCWHCLY-XLGIIRLISA-N 1 1 534.657 3.930 1 5 KHBFMO COc1ccc(Br)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028949884 561981157 /nfs/dbraw/zinc/98/11/57/561981157.db2.gz BGGCZYSOBFCLJX-QZTZHPFYSA-N 1 1 543.462 3.750 1 5 KHBFMO COc1ccc(SC)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028949886 561981131 /nfs/dbraw/zinc/98/11/31/561981131.db2.gz BIYHEELAFNLFEL-KHCICDEESA-N 1 1 510.660 3.709 1 5 KHBFMO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]Cc3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029206889 562005309 /nfs/dbraw/zinc/00/53/09/562005309.db2.gz DVGHBZUWGZXEEF-QNMIOERPSA-N 1 1 534.521 3.812 1 5 KHBFMO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]Cc3ccccc3[N+](=O)[O-])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029209640 562005523 /nfs/dbraw/zinc/00/55/23/562005523.db2.gz MREJHNNBUHAQNO-YSQWDHOWSA-N 1 1 534.521 3.812 1 5 KHBFMO CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)[NH2+]Cc3cccc([N+](=O)[O-])c3)CC2)c2ccccc21 ZINC000029546117 562029809 /nfs/dbraw/zinc/02/98/09/562029809.db2.gz TYPXYFPMCYFYRE-HHHXNRCGSA-N 1 1 578.691 3.610 1 5 KHBFMO CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccccc3)[NH2+]Cc3cccc([N+](=O)[O-])c3)CC2)c2ccccc21 ZINC000029546120 562029829 /nfs/dbraw/zinc/02/98/29/562029829.db2.gz TYPXYFPMCYFYRE-MHZLTWQESA-N 1 1 578.691 3.610 1 5 KHBFMO C[N@@H+](Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035874130 562045691 /nfs/dbraw/zinc/04/56/91/562045691.db2.gz KCFRDUOXAJKFFK-AREMUKBSSA-N 1 1 522.512 3.737 1 5 KHBFMO C[N@@H+](Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035874131 562045639 /nfs/dbraw/zinc/04/56/39/562045639.db2.gz KCFRDUOXAJKFFK-SANMLTNESA-N 1 1 522.512 3.737 1 5 KHBFMO C[N@@H+](Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035923337 562045765 /nfs/dbraw/zinc/04/57/65/562045765.db2.gz JWFOFCCKZYDYNP-AREMUKBSSA-N 1 1 522.512 3.737 1 5 KHBFMO C[N@@H+](Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035923338 562045738 /nfs/dbraw/zinc/04/57/38/562045738.db2.gz JWFOFCCKZYDYNP-SANMLTNESA-N 1 1 522.512 3.737 1 5 KHBFMO COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000036221832 562051541 /nfs/dbraw/zinc/05/15/41/562051541.db2.gz GRBDXJJTUGORBA-COFNRKPKSA-N 1 1 543.620 3.964 1 5 KHBFMO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5[N+](=O)[O-])[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040567044 562077961 /nfs/dbraw/zinc/07/79/61/562077961.db2.gz NISWHUKGCNZDTA-JSZJOHKHSA-N 1 1 529.593 3.574 1 5 KHBFMO CC(C)C[C@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)N1CC[NH+](C)CC1 ZINC000044351667 562654763 /nfs/dbraw/zinc/65/47/63/562654763.db2.gz ONCYAVRUVQCAEG-QHCPKHFHSA-N 1 1 592.700 3.960 1 5 KHBFMO CC(C)C[C@@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)N1CC[NH+](C)CC1 ZINC000044351669 562654783 /nfs/dbraw/zinc/65/47/83/562654783.db2.gz ONCYAVRUVQCAEG-HSZRJFAPSA-N 1 1 592.700 3.960 1 5 KHBFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1 ZINC000045284123 562660092 /nfs/dbraw/zinc/66/00/92/562660092.db2.gz FFDHLEGSHFJYQA-UHFFFAOYSA-N 1 1 518.405 3.815 1 5 KHBFMO Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCC[NH+]2CCN(C(=O)c3ccncc3)CC2)n1C ZINC000049072623 562664194 /nfs/dbraw/zinc/66/41/94/562664194.db2.gz BEHGGRUTOHFIEU-UHFFFAOYSA-N 1 1 514.590 3.507 1 5 KHBFMO Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCC[NH+]2CCN(C(=O)c3ccccn3)CC2)n1C ZINC000049072664 562664225 /nfs/dbraw/zinc/66/42/25/562664225.db2.gz PCVVZGUTKQGCCS-UHFFFAOYSA-N 1 1 514.590 3.507 1 5 KHBFMO Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCC[NH+]2CCN(C(=O)c3cccnc3)CC2)n1C ZINC000049087627 562664329 /nfs/dbraw/zinc/66/43/29/562664329.db2.gz YGZNLDYLIXFRKH-UHFFFAOYSA-N 1 1 514.590 3.507 1 5 KHBFMO COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(OCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CC[N@H+](C)C2 ZINC000049708347 562670851 /nfs/dbraw/zinc/67/08/51/562670851.db2.gz KPPVPGHKOBVLQY-ZDXQGDSVSA-N 1 1 532.486 3.979 1 5 KHBFMO COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(OCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CC[N@H+](C)C2 ZINC000049708350 562670859 /nfs/dbraw/zinc/67/08/59/562670859.db2.gz KPPVPGHKOBVLQY-DVGRNYFXSA-N 1 1 532.486 3.979 1 5 KHBFMO COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(NCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CC[N@H+](C)C2 ZINC000049708773 562671080 /nfs/dbraw/zinc/67/10/80/562671080.db2.gz VOOJGRHRLRQAGX-DVGRNYFXSA-N 1 1 531.502 3.552 1 5 KHBFMO COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(NCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CC[N@H+](C)C2 ZINC000049708775 562671060 /nfs/dbraw/zinc/67/10/60/562671060.db2.gz VOOJGRHRLRQAGX-ZDXQGDSVSA-N 1 1 531.502 3.552 1 5 KHBFMO O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCN1[C@@H]2CC[C@H]1C[N@H+](CCN1C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C1=O)C2 ZINC000049841247 562688164 /nfs/dbraw/zinc/68/81/64/562688164.db2.gz LZNCTXBZYKCTIY-SZPZYZBQSA-N 1 1 648.632 3.850 1 5 KHBFMO O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCN1[C@@H]2CC[C@H]1C[N@@H+](CCN1C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C1=O)C2 ZINC000049841247 562688163 /nfs/dbraw/zinc/68/81/63/562688163.db2.gz LZNCTXBZYKCTIY-SZPZYZBQSA-N 1 1 648.632 3.850 1 5 KHBFMO O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCN1C[C@H]2CC[C@@H](C1)[N@@H+]2CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000049841247 562688162 /nfs/dbraw/zinc/68/81/62/562688162.db2.gz LZNCTXBZYKCTIY-SZPZYZBQSA-N 1 1 648.632 3.850 1 5 KHBFMO O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCN1C[C@H]2CC[C@@H](C1)[N@H+]2CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000049841247 562688161 /nfs/dbraw/zinc/68/81/61/562688161.db2.gz LZNCTXBZYKCTIY-SZPZYZBQSA-N 1 1 648.632 3.850 1 5 KHBFMO O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCCN[C@H]1C[C@H]1[NH2+]CCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000049844814 562688615 /nfs/dbraw/zinc/68/86/15/562688615.db2.gz XBIHVHLVWYPAQC-MKPDMIMOSA-N 1 1 636.621 3.802 1 5 KHBFMO CC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1 ZINC000064245772 562704621 /nfs/dbraw/zinc/70/46/21/562704621.db2.gz LWQGKQKJVHYXAZ-UNOMPAQXSA-N 1 1 520.590 3.964 1 5 KHBFMO O=C(O[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@@H]1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1 ZINC000066075902 562710025 /nfs/dbraw/zinc/71/00/25/562710025.db2.gz FTYFPULTQVDRDF-NQCYHCHVSA-N 1 1 614.558 3.637 1 5 KHBFMO O=C(O[C@H]1C(=O)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2C[C@@H]1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@H]34)c1ccc(F)c([N+](=O)[O-])c1 ZINC000066075904 562710041 /nfs/dbraw/zinc/71/00/41/562710041.db2.gz FTYFPULTQVDRDF-DNCCOOCZSA-N 1 1 614.558 3.637 1 5 KHBFMO O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252584 562714821 /nfs/dbraw/zinc/71/48/21/562714821.db2.gz FAKXPYJYDQFFFP-BFXDSYMESA-N 1 1 589.603 3.826 1 5 KHBFMO O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252585 562714802 /nfs/dbraw/zinc/71/48/02/562714802.db2.gz FAKXPYJYDQFFFP-PVGYFADJSA-N 1 1 589.603 3.826 1 5 KHBFMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252586 562714811 /nfs/dbraw/zinc/71/48/11/562714811.db2.gz QCDHFJFUNFNDIT-FSIVXCNASA-N 1 1 589.603 3.826 1 5 KHBFMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252587 562714804 /nfs/dbraw/zinc/71/48/04/562714804.db2.gz QCDHFJFUNFNDIT-AAFXAJRRSA-N 1 1 589.603 3.826 1 5 KHBFMO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252810 562714835 /nfs/dbraw/zinc/71/48/35/562714835.db2.gz VXZUINOOUDXPAT-RZRVZGFNSA-N 1 1 589.603 3.826 1 5 KHBFMO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000066252811 562714855 /nfs/dbraw/zinc/71/48/55/562714855.db2.gz VXZUINOOUDXPAT-SHZPJRIYSA-N 1 1 589.603 3.826 1 5 KHBFMO CC[N@@H+](CCNC(=O)c1cccc2c(=O)c3cc(I)ccc3[nH]c12)CCOc1cccnc1F ZINC000071295030 562717117 /nfs/dbraw/zinc/71/71/17/562717117.db2.gz OIYVYFZRMBJLLU-UHFFFAOYSA-N 1 1 574.394 3.951 1 5 KHBFMO CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1 ZINC000084359951 562742879 /nfs/dbraw/zinc/74/28/79/562742879.db2.gz LWQGKQKJVHYXAZ-XDHOZWIPSA-N 1 1 520.590 3.964 1 5 KHBFMO CN1CCN(CC[NH2+]Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1 ZINC000096938533 562804522 /nfs/dbraw/zinc/80/45/22/562804522.db2.gz RVNQDCAJUPQSPE-UHFFFAOYSA-N 1 1 504.513 3.683 1 5 KHBFMO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH+]3CCN(c5ccc([N+](=O)[O-])cc5)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096938878 562804609 /nfs/dbraw/zinc/80/46/09/562804609.db2.gz SQLJWHZCPGNNHU-ALMBTRMVSA-N 1 1 589.601 3.844 1 5 KHBFMO C[N@@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCNc3ccc([N+](=O)[O-])c4nonc43)c3ccccc31)C2 ZINC000103224217 562817520 /nfs/dbraw/zinc/81/75/20/562817520.db2.gz TXJVVQVHDLOBCQ-NNZMDNLPSA-N 1 1 518.578 3.728 1 5 KHBFMO O=c1c2ccccc2n2nnc3ccc(NCCCN4CC[NH+](CCCNc5ccc6nnn7c6c5c(=O)c5ccccc57)CC4)c1c32 ZINC000150361725 562843325 /nfs/dbraw/zinc/84/33/25/562843325.db2.gz BESDYXOPYOAWRZ-UHFFFAOYSA-N 1 1 638.736 3.903 1 5 KHBFMO CN(C)CCn1c(=O)c2ccc(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150541306 562844212 /nfs/dbraw/zinc/84/42/12/562844212.db2.gz WLGGNYHQVRFQBH-UHFFFAOYSA-N 1 1 703.756 3.609 1 5 KHBFMO CN(C)CCn1c(=O)c2ccc(NCCC[N@H+](C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150541306 562844211 /nfs/dbraw/zinc/84/42/11/562844211.db2.gz WLGGNYHQVRFQBH-UHFFFAOYSA-N 1 1 703.756 3.609 1 5 KHBFMO CN(C)CCn1c(=O)c2ccc(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)c3c(=O)c4ccccc4n(c23)c1=O ZINC000150541310 562844207 /nfs/dbraw/zinc/84/42/07/562844207.db2.gz VBPZLBBBTVXOJP-UHFFFAOYSA-N 1 1 658.759 3.701 1 5 KHBFMO CN(C)CCn1c(=O)c2ccc(NCCC[N@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)c3c(=O)c4ccccc4n(c23)c1=O ZINC000150541310 562844206 /nfs/dbraw/zinc/84/42/06/562844206.db2.gz VBPZLBBBTVXOJP-UHFFFAOYSA-N 1 1 658.759 3.701 1 5 KHBFMO COc1ccc2c(c1)c(=O)c1c(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31 ZINC000150584989 562845730 /nfs/dbraw/zinc/84/57/30/562845730.db2.gz MSBJWIUWQPKMRD-UHFFFAOYSA-N 1 1 733.782 3.617 1 5 KHBFMO COc1ccc2c(c1)c(=O)c1c(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)ccc3c(=O)n(CC[NH+](C)C)c(=O)n2c31 ZINC000150584989 562845728 /nfs/dbraw/zinc/84/57/28/562845728.db2.gz MSBJWIUWQPKMRD-UHFFFAOYSA-N 1 1 733.782 3.617 1 5 KHBFMO COc1cc2c(=O)c3c(NCCC[N@@H+](C)CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)ccc4c(=O)n(CCN(C)C)c(=O)n(c2cc1OC)c43 ZINC000150586011 562845825 /nfs/dbraw/zinc/84/58/25/562845825.db2.gz JKOQPESMYFGRLS-UHFFFAOYSA-N 1 1 763.808 3.626 1 5 KHBFMO COc1cc2c(=O)c3c(NCCC[N@H+](C)CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)ccc4c(=O)n(CCN(C)C)c(=O)n(c2cc1OC)c43 ZINC000150586011 562845824 /nfs/dbraw/zinc/84/58/24/562845824.db2.gz JKOQPESMYFGRLS-UHFFFAOYSA-N 1 1 763.808 3.626 1 5 KHBFMO CN(C)CCn1c(=O)c2ccc(NCCCCCCNc3ccc4c(=O)n(CC[NH+](C)C)c(=O)n5c6ccccc6c(=O)c3c45)c3c(=O)c4ccccc4n(c23)c1=O ZINC000150592483 562846310 /nfs/dbraw/zinc/84/63/10/562846310.db2.gz MHLQPKNUESJLCH-UHFFFAOYSA-N 1 1 782.902 3.652 1 5 KHBFMO COc1ccc2c(c1)c(=O)c1c(NCCC[N@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31 ZINC000150603368 562847433 /nfs/dbraw/zinc/84/74/33/562847433.db2.gz YMPBREMMGNWCJH-UHFFFAOYSA-N 1 1 688.785 3.709 1 5 KHBFMO COc1ccc2c(c1)c(=O)c1c(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)ccc3c(=O)n(CC[NH+](C)C)c(=O)n2c31 ZINC000150603368 562847432 /nfs/dbraw/zinc/84/74/32/562847432.db2.gz YMPBREMMGNWCJH-UHFFFAOYSA-N 1 1 688.785 3.709 1 5 KHBFMO CCN1CCN([C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CC[NH+](CC)CC2)CC1 ZINC000169303761 562853261 /nfs/dbraw/zinc/85/32/61/562853261.db2.gz KMLFCYIFDZAXFV-HEVIKAOCSA-N 1 1 786.854 3.749 1 5 KHBFMO CCN1CCN([C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CC[NH+](CC)CC2)CC1 ZINC000169303762 562853254 /nfs/dbraw/zinc/85/32/54/562853254.db2.gz KMLFCYIFDZAXFV-KKLWWLSJSA-N 1 1 786.854 3.749 1 5 KHBFMO O=C(O[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@H]1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1 ZINC000169344559 562861408 /nfs/dbraw/zinc/86/14/08/562861408.db2.gz FTYFPULTQVDRDF-MWLYUNMASA-N 1 1 614.558 3.637 1 5 KHBFMO O=C(O[C@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@H]1OC(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@@H]34)c1ccc(F)c([N+](=O)[O-])c1 ZINC000169344561 562861396 /nfs/dbraw/zinc/86/13/96/562861396.db2.gz FTYFPULTQVDRDF-JTJHUBJQSA-N 1 1 614.558 3.637 1 5 KHBFMO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[N@H+]2CCN(c3ccccc3[N+](=O)[O-])C[C@H]2C)[C@H]1c1ccc(F)c(F)c1 ZINC000169372510 562864853 /nfs/dbraw/zinc/86/48/53/562864853.db2.gz JCWKQYAUPMXURC-NSYGIPOTSA-N 1 1 586.596 3.697 1 5 KHBFMO COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)C[NH3+])c(=O)c3cc(OC)c12 ZINC000299853146 562891105 /nfs/dbraw/zinc/89/11/05/562891105.db2.gz GMFHPQPBQAKMIW-UHFFFAOYSA-N 1 1 585.581 3.692 1 5 KHBFMO COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOCCOC(=O)C[NH3+])c(=O)c3cc(OC)c12 ZINC000299853732 562891219 /nfs/dbraw/zinc/89/12/19/562891219.db2.gz OXVFRMCAENTUAC-UHFFFAOYSA-N 1 1 629.634 3.709 1 5 KHBFMO COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOC(=O)C[NH3+])c(=O)c3cc(OC)c12 ZINC000299854505 562891360 /nfs/dbraw/zinc/89/13/60/562891360.db2.gz ZZYJHNUULCMTJL-UHFFFAOYSA-N 1 1 541.528 3.675 1 5 KHBFMO COCCN(C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000473106830 562898279 /nfs/dbraw/zinc/89/82/79/562898279.db2.gz XTNPQSRETUCLAG-IBGZPJMESA-N 1 1 504.587 3.817 1 5 KHBFMO COc1ccc(CCNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 ZINC000059785725 562702266 /nfs/dbraw/zinc/70/22/66/562702266.db2.gz JNTGSIIBFRFFDE-LEAFIULHSA-N 1 1 500.555 3.567 3 5 KHBFMO COc1ccc(CCNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 ZINC000059785726 562702256 /nfs/dbraw/zinc/70/22/56/562702256.db2.gz JNTGSIIBFRFFDE-NAKRPHOHSA-N 1 1 500.555 3.567 3 5 KHBFMO COc1ccc(CCNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 ZINC000059938740 562702490 /nfs/dbraw/zinc/70/24/90/562702490.db2.gz CANICMYTUWQJGA-LEAFIULHSA-N 1 1 500.555 3.567 3 5 KHBFMO COc1ccc(CCNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 ZINC000059938741 562702499 /nfs/dbraw/zinc/70/24/99/562702499.db2.gz CANICMYTUWQJGA-NAKRPHOHSA-N 1 1 500.555 3.567 3 5 KHBFMO