smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CN(c1ccc2cc3ccc(N(CC(=O)OC)S(=O)(=O)c4ccc(C)cc4)cc3[nH+]c2c1)S(=O)(=O)c1ccc(C)cc1 ZINC000004235190 552451265 /nfs/dbraw/zinc/45/12/65/552451265.db2.gz NNGUEMQPHFURQP-UHFFFAOYSA-N 1 2 661.758 4.741 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000008835482 553162142 /nfs/dbraw/zinc/16/21/42/553162142.db2.gz AVURMELLBLQWBK-UHFFFAOYSA-N 1 2 503.588 4.610 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000008835483 553162154 /nfs/dbraw/zinc/16/21/54/553162154.db2.gz MKYHMSKILOYYTO-UHFFFAOYSA-N 1 2 503.588 4.610 40 5 KJBBLO CCOc1cc([N+](=O)[O-])c(OCC)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(C)cc1 ZINC000012643175 553408580 /nfs/dbraw/zinc/40/85/80/553408580.db2.gz PPFHOKJCQDARNZ-UHFFFAOYSA-N 1 2 508.560 4.560 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)cc1 ZINC000020611030 553679078 /nfs/dbraw/zinc/67/90/78/553679078.db2.gz NCGMQYKITOHXSF-UHFFFAOYSA-N 1 2 529.601 4.572 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000026852238 553822037 /nfs/dbraw/zinc/82/20/37/553822037.db2.gz BMLVRFOSRIQLGW-CJRSTVEYSA-N 1 2 520.973 4.530 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000026852238 553822034 /nfs/dbraw/zinc/82/20/34/553822034.db2.gz BMLVRFOSRIQLGW-CJRSTVEYSA-N 1 2 520.973 4.530 40 5 KJBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000026907029 553821938 /nfs/dbraw/zinc/82/19/38/553821938.db2.gz ODMPTMZAVMUCBV-CJRSTVEYSA-N 1 2 520.973 4.530 40 5 KJBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000026907029 553821933 /nfs/dbraw/zinc/82/19/33/553821933.db2.gz ODMPTMZAVMUCBV-CJRSTVEYSA-N 1 2 520.973 4.530 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000059331604 554389814 /nfs/dbraw/zinc/38/98/14/554389814.db2.gz UKEQJLYTQZJEKZ-UHFFFAOYSA-N 1 2 517.615 4.919 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 ZINC000059331605 554389763 /nfs/dbraw/zinc/38/97/63/554389763.db2.gz RZRMSZPTIAIXNL-UHFFFAOYSA-N 1 2 517.615 4.919 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)c(C)c1 ZINC000059331618 554389932 /nfs/dbraw/zinc/38/99/32/554389932.db2.gz LZGWWSYFYLBKTC-UHFFFAOYSA-N 1 2 517.615 4.919 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000059331619 554389960 /nfs/dbraw/zinc/38/99/60/554389960.db2.gz GNDHIUMBJYDURG-UHFFFAOYSA-N 1 2 517.615 4.919 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000059331864 554391965 /nfs/dbraw/zinc/39/19/65/554391965.db2.gz UWYWNHJTFVMRMZ-UHFFFAOYSA-N 1 2 529.601 4.572 40 5 KJBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000063684572 554510177 /nfs/dbraw/zinc/51/01/77/554510177.db2.gz ODMPTMZAVMUCBV-NEWJYFPISA-N 1 2 520.973 4.530 40 5 KJBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000063684572 554510173 /nfs/dbraw/zinc/51/01/73/554510173.db2.gz ODMPTMZAVMUCBV-NEWJYFPISA-N 1 2 520.973 4.530 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000063761285 554510475 /nfs/dbraw/zinc/51/04/75/554510475.db2.gz BMLVRFOSRIQLGW-NEWJYFPISA-N 1 2 520.973 4.530 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000063761285 554510471 /nfs/dbraw/zinc/51/04/71/554510471.db2.gz BMLVRFOSRIQLGW-NEWJYFPISA-N 1 2 520.973 4.530 40 5 KJBBLO COc1ccc2c3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000070708346 553632504 /nfs/dbraw/zinc/63/25/04/553632504.db2.gz RGOLQSXSXLSPLU-UHFFFAOYSA-N 1 2 532.600 4.567 40 5 biogenic KJBBLO CCOc1cc([N+](=O)[O-])c(OCC)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000100346620 554330235 /nfs/dbraw/zinc/33/02/35/554330235.db2.gz WYPBDCPVLUKZLJ-UHFFFAOYSA-N 1 2 528.978 4.905 40 5 KJBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000103518762 555424332 /nfs/dbraw/zinc/42/43/32/555424332.db2.gz HDQFFEWVVXIMCS-WVVZPGRZSA-N 1 2 542.979 4.571 40 5 KJBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000103518762 555424326 /nfs/dbraw/zinc/42/43/26/555424326.db2.gz HDQFFEWVVXIMCS-WVVZPGRZSA-N 1 2 542.979 4.571 40 5 KJBBLO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000103518765 555424295 /nfs/dbraw/zinc/42/42/95/555424295.db2.gz HDQFFEWVVXIMCS-AWTHXPCVSA-N 1 2 542.979 4.571 40 5 KJBBLO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000103518765 555424291 /nfs/dbraw/zinc/42/42/91/555424291.db2.gz HDQFFEWVVXIMCS-AWTHXPCVSA-N 1 2 542.979 4.571 40 5 KJBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000103518767 555424187 /nfs/dbraw/zinc/42/41/87/555424187.db2.gz HDQFFEWVVXIMCS-NUVJPRFLSA-N 1 2 542.979 4.571 40 5 KJBBLO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000103518767 555424184 /nfs/dbraw/zinc/42/41/84/555424184.db2.gz HDQFFEWVVXIMCS-NUVJPRFLSA-N 1 2 542.979 4.571 40 5 KJBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103519612 555425389 /nfs/dbraw/zinc/42/53/89/555425389.db2.gz BAESHRZXCGUVQV-NOQOKTLNSA-N 1 2 542.551 4.972 40 5 KJBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103519612 555425387 /nfs/dbraw/zinc/42/53/87/555425387.db2.gz BAESHRZXCGUVQV-NOQOKTLNSA-N 1 2 542.551 4.972 40 5 KJBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103519615 555425395 /nfs/dbraw/zinc/42/53/95/555425395.db2.gz BAESHRZXCGUVQV-SZRJYABBSA-N 1 2 542.551 4.972 40 5 KJBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103519615 555425392 /nfs/dbraw/zinc/42/53/92/555425392.db2.gz BAESHRZXCGUVQV-SZRJYABBSA-N 1 2 542.551 4.972 40 5 KJBBLO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103540072 555437995 /nfs/dbraw/zinc/43/79/95/555437995.db2.gz AWAVSSVWQXYSBA-NEWJYFPISA-N 1 2 548.477 4.768 40 5 KJBBLO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103540072 555437991 /nfs/dbraw/zinc/43/79/91/555437991.db2.gz AWAVSSVWQXYSBA-NEWJYFPISA-N 1 2 548.477 4.768 40 5 KJBBLO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103540081 555438006 /nfs/dbraw/zinc/43/80/06/555438006.db2.gz AWAVSSVWQXYSBA-CJRSTVEYSA-N 1 2 548.477 4.768 40 5 KJBBLO O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103540081 555438002 /nfs/dbraw/zinc/43/80/02/555438002.db2.gz AWAVSSVWQXYSBA-CJRSTVEYSA-N 1 2 548.477 4.768 40 5 KJBBLO Cn1c(=O)c2ccccc2nc1Sc1ccc([C@@H](Nc2cccc[nH+]2)n2nnc3ccccc32)cc1[N+](=O)[O-] ZINC000103763843 555472142 /nfs/dbraw/zinc/47/21/42/555472142.db2.gz ADQBMTBQXCXFJA-VWLOTQADSA-N 1 2 536.577 4.792 40 5 KJBBLO Cn1c(=O)c2ccccc2nc1Sc1ccc([C@H](Nc2cccc[nH+]2)n2nnc3ccccc32)cc1[N+](=O)[O-] ZINC000103763845 555472176 /nfs/dbraw/zinc/47/21/76/555472176.db2.gz ADQBMTBQXCXFJA-RUZDIDTESA-N 1 2 536.577 4.792 40 5 KJBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000103930498 571370195 /nfs/dbraw/zinc/37/01/95/571370195.db2.gz HYRGEAAUZBBSMI-NEWJYFPISA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000103930498 571370193 /nfs/dbraw/zinc/37/01/93/571370193.db2.gz HYRGEAAUZBBSMI-NEWJYFPISA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000103930502 571370061 /nfs/dbraw/zinc/37/00/61/571370061.db2.gz HYRGEAAUZBBSMI-CJRSTVEYSA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000103930502 571370060 /nfs/dbraw/zinc/37/00/60/571370060.db2.gz HYRGEAAUZBBSMI-CJRSTVEYSA-N 1 2 532.915 4.541 40 5 KJBBLO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc(Cl)cc1)[N@@H+]1C=Cc3ccccc3[C@@H]21 ZINC000104052421 571371785 /nfs/dbraw/zinc/37/17/85/571371785.db2.gz XVJOAUBMQQEVCZ-NGSHPTGOSA-N 1 2 528.952 4.711 40 5 KJBBLO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc(Cl)cc1)[N@H+]1C=Cc3ccccc3[C@@H]21 ZINC000104052421 571371783 /nfs/dbraw/zinc/37/17/83/571371783.db2.gz XVJOAUBMQQEVCZ-NGSHPTGOSA-N 1 2 528.952 4.711 40 5 KJBBLO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000104052428 571371820 /nfs/dbraw/zinc/37/18/20/571371820.db2.gz XVJOAUBMQQEVCZ-VPBXCIAMSA-N 1 2 528.952 4.711 40 5 KJBBLO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000104052428 571371819 /nfs/dbraw/zinc/37/18/19/571371819.db2.gz XVJOAUBMQQEVCZ-VPBXCIAMSA-N 1 2 528.952 4.711 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000104053021 571371953 /nfs/dbraw/zinc/37/19/53/571371953.db2.gz KCIYEHVENDTMCT-NEWJYFPISA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000104053021 571371952 /nfs/dbraw/zinc/37/19/52/571371952.db2.gz KCIYEHVENDTMCT-NEWJYFPISA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104053028 571371950 /nfs/dbraw/zinc/37/19/50/571371950.db2.gz KCIYEHVENDTMCT-CJRSTVEYSA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104053028 571371949 /nfs/dbraw/zinc/37/19/49/571371949.db2.gz KCIYEHVENDTMCT-CJRSTVEYSA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000104053085 571371941 /nfs/dbraw/zinc/37/19/41/571371941.db2.gz HHRJCHMGVPRDHW-NEWJYFPISA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000104053085 571371940 /nfs/dbraw/zinc/37/19/40/571371940.db2.gz HHRJCHMGVPRDHW-NEWJYFPISA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104053091 571371971 /nfs/dbraw/zinc/37/19/71/571371971.db2.gz HHRJCHMGVPRDHW-CJRSTVEYSA-N 1 2 532.915 4.541 40 5 KJBBLO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104053091 571371970 /nfs/dbraw/zinc/37/19/70/571371970.db2.gz HHRJCHMGVPRDHW-CJRSTVEYSA-N 1 2 532.915 4.541 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)c(C)c1 ZINC000104329784 571379222 /nfs/dbraw/zinc/37/92/22/571379222.db2.gz NRXYWJCQKBDUDB-UHFFFAOYSA-N 1 2 543.628 4.881 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000105313976 571398216 /nfs/dbraw/zinc/39/82/16/571398216.db2.gz LPOOPKOFEBPTQR-UHFFFAOYSA-N 1 2 547.641 4.927 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000105314171 571398244 /nfs/dbraw/zinc/39/82/44/571398244.db2.gz XCLQQTCNRCBCGR-UHFFFAOYSA-N 1 2 602.721 4.755 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000105320932 571402349 /nfs/dbraw/zinc/40/23/49/571402349.db2.gz MYQHOYRCGKDLMV-UHFFFAOYSA-N 1 2 543.628 4.881 40 5 KJBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)c(C)c1 ZINC000112241618 571435188 /nfs/dbraw/zinc/43/51/88/571435188.db2.gz MZKGIVKCCYOUHZ-UHFFFAOYSA-N 1 2 602.721 4.755 40 5 KJBBLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000261361974 572103911 /nfs/dbraw/zinc/10/39/11/572103911.db2.gz BNKGJXJRDQLQQB-DEOSSOPVSA-O 1 2 504.548 4.639 40 5 KJBBLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000261361975 572103558 /nfs/dbraw/zinc/10/35/58/572103558.db2.gz BNKGJXJRDQLQQB-XMMPIXPASA-O 1 2 504.548 4.639 40 5 KJBBLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000261363920 572105835 /nfs/dbraw/zinc/10/58/35/572105835.db2.gz IMOCSUPAJDQYPY-HSZRJFAPSA-O 1 2 524.966 4.984 40 5 KJBBLO CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000261363921 572105768 /nfs/dbraw/zinc/10/57/68/572105768.db2.gz IMOCSUPAJDQYPY-QHCPKHFHSA-O 1 2 524.966 4.984 40 5 KJBBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000261364560 572106871 /nfs/dbraw/zinc/10/68/71/572106871.db2.gz MFBBLFSJMPILPW-DEOSSOPVSA-O 1 2 504.548 4.720 40 5 KJBBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000261364561 572106839 /nfs/dbraw/zinc/10/68/39/572106839.db2.gz MFBBLFSJMPILPW-XMMPIXPASA-O 1 2 504.548 4.720 40 5 KJBBLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O ZINC000261365103 572107260 /nfs/dbraw/zinc/10/72/60/572107260.db2.gz QCRNNSSJGUEQQF-AREMUKBSSA-O 1 2 568.632 4.565 40 5 KJBBLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O ZINC000261365104 572107417 /nfs/dbraw/zinc/10/74/17/572107417.db2.gz QCRNNSSJGUEQQF-SANMLTNESA-O 1 2 568.632 4.565 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000408564420 572250431 /nfs/dbraw/zinc/25/04/31/572250431.db2.gz CTLABGYQKZAMOA-MGCIBGGXSA-N 1 2 552.425 4.913 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000408564421 572250365 /nfs/dbraw/zinc/25/03/65/572250365.db2.gz CTLABGYQKZAMOA-QNHPVAPQSA-N 1 2 552.425 4.913 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000408564422 572250341 /nfs/dbraw/zinc/25/03/41/572250341.db2.gz CTLABGYQKZAMOA-RQMAOWDFSA-N 1 2 552.425 4.913 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000408564423 572250459 /nfs/dbraw/zinc/25/04/59/572250459.db2.gz CTLABGYQKZAMOA-ZFMSFRCRSA-N 1 2 552.425 4.913 40 5 KJBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000408564505 572250659 /nfs/dbraw/zinc/25/06/59/572250659.db2.gz DGHDAOUOOVVGQG-AHNGBTAHSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408564505 572250657 /nfs/dbraw/zinc/25/06/57/572250657.db2.gz DGHDAOUOOVVGQG-AHNGBTAHSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408564508 572250689 /nfs/dbraw/zinc/25/06/89/572250689.db2.gz DGHDAOUOOVVGQG-CNOGLUJGSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408564508 572250686 /nfs/dbraw/zinc/25/06/86/572250686.db2.gz DGHDAOUOOVVGQG-CNOGLUJGSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000408564510 572250598 /nfs/dbraw/zinc/25/05/98/572250598.db2.gz DGHDAOUOOVVGQG-IUVRIDBFSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408564510 572250594 /nfs/dbraw/zinc/25/05/94/572250594.db2.gz DGHDAOUOOVVGQG-IUVRIDBFSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408564511 572250609 /nfs/dbraw/zinc/25/06/09/572250609.db2.gz DGHDAOUOOVVGQG-MAYPLETRSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408564511 572250606 /nfs/dbraw/zinc/25/06/06/572250606.db2.gz DGHDAOUOOVVGQG-MAYPLETRSA-N 1 2 552.425 4.995 40 5 KJBBLO Cc1ccc(COc2ccc(Br)cc2[C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408564838 572251054 /nfs/dbraw/zinc/25/10/54/572251054.db2.gz GBBACMKNQJPEKD-HJYBCJJRSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc(Br)cc2[C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408564841 572251034 /nfs/dbraw/zinc/25/10/34/572251034.db2.gz GBBACMKNQJPEKD-KOYHWAKJSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc(Br)cc2[C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408564843 572251099 /nfs/dbraw/zinc/25/10/99/572251099.db2.gz GBBACMKNQJPEKD-MRUCXIIBSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc(Br)cc2[C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1 ZINC000408564845 572251071 /nfs/dbraw/zinc/25/10/71/572251071.db2.gz GBBACMKNQJPEKD-XWXRBBKJSA-N 1 2 522.399 4.905 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1 ZINC000408565711 572253055 /nfs/dbraw/zinc/25/30/55/572253055.db2.gz LTQLVGAVEMXJIP-ANVUSGOZSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1 ZINC000408565713 572253075 /nfs/dbraw/zinc/25/30/75/572253075.db2.gz LTQLVGAVEMXJIP-OQLYEKFSSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1 ZINC000408565714 572253042 /nfs/dbraw/zinc/25/30/42/572253042.db2.gz LTQLVGAVEMXJIP-VAGHYTQDSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1 ZINC000408565715 572253074 /nfs/dbraw/zinc/25/30/74/572253074.db2.gz LTQLVGAVEMXJIP-YNCKHVCDSA-N 1 2 538.398 4.605 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000408565912 572253155 /nfs/dbraw/zinc/25/31/55/572253155.db2.gz DFVBWPYAEBTWNO-JSAFGSNCSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000408565912 572253154 /nfs/dbraw/zinc/25/31/54/572253154.db2.gz DFVBWPYAEBTWNO-JSAFGSNCSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000408565914 572253163 /nfs/dbraw/zinc/25/31/63/572253163.db2.gz DFVBWPYAEBTWNO-LPVCTFIXSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000408565914 572253162 /nfs/dbraw/zinc/25/31/62/572253162.db2.gz DFVBWPYAEBTWNO-LPVCTFIXSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000408565916 572253157 /nfs/dbraw/zinc/25/31/57/572253157.db2.gz DFVBWPYAEBTWNO-POIRLRRGSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000408565916 572253156 /nfs/dbraw/zinc/25/31/56/572253156.db2.gz DFVBWPYAEBTWNO-POIRLRRGSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000408565918 572253151 /nfs/dbraw/zinc/25/31/51/572253151.db2.gz DFVBWPYAEBTWNO-UWSFRGMNSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000408565918 572253149 /nfs/dbraw/zinc/25/31/49/572253149.db2.gz DFVBWPYAEBTWNO-UWSFRGMNSA-N 1 2 508.372 4.596 40 5 KJBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408565988 572253345 /nfs/dbraw/zinc/25/33/45/572253345.db2.gz MOBDVFATHKNIKN-DWSPACKXSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408565988 572253344 /nfs/dbraw/zinc/25/33/44/572253344.db2.gz MOBDVFATHKNIKN-DWSPACKXSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000408565991 572253358 /nfs/dbraw/zinc/25/33/58/572253358.db2.gz MOBDVFATHKNIKN-JMTGYTTLSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408565991 572253357 /nfs/dbraw/zinc/25/33/57/572253357.db2.gz MOBDVFATHKNIKN-JMTGYTTLSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408565993 572253263 /nfs/dbraw/zinc/25/32/63/572253263.db2.gz MOBDVFATHKNIKN-KMBZULAFSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408565993 572253260 /nfs/dbraw/zinc/25/32/60/572253260.db2.gz MOBDVFATHKNIKN-KMBZULAFSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000408565996 572253275 /nfs/dbraw/zinc/25/32/75/572253275.db2.gz MOBDVFATHKNIKN-LXISHSFJSA-N 1 2 538.398 4.605 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Br)cc1 ZINC000408565996 572253273 /nfs/dbraw/zinc/25/32/73/572253273.db2.gz MOBDVFATHKNIKN-LXISHSFJSA-N 1 2 538.398 4.605 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408566211 572253517 /nfs/dbraw/zinc/25/35/17/572253517.db2.gz FBYHAAWBEZSRGR-RHLLLVCUSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408566211 572253516 /nfs/dbraw/zinc/25/35/16/572253516.db2.gz FBYHAAWBEZSRGR-RHLLLVCUSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408566214 572253459 /nfs/dbraw/zinc/25/34/59/572253459.db2.gz FBYHAAWBEZSRGR-RTFLAGNKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408566214 572253457 /nfs/dbraw/zinc/25/34/57/572253457.db2.gz FBYHAAWBEZSRGR-RTFLAGNKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408566215 572253503 /nfs/dbraw/zinc/25/35/03/572253503.db2.gz FBYHAAWBEZSRGR-VIQOPKQKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408566215 572253502 /nfs/dbraw/zinc/25/35/02/572253502.db2.gz FBYHAAWBEZSRGR-VIQOPKQKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408566217 572253535 /nfs/dbraw/zinc/25/35/35/572253535.db2.gz FBYHAAWBEZSRGR-XUCOSSOOSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408566217 572253533 /nfs/dbraw/zinc/25/35/33/572253533.db2.gz FBYHAAWBEZSRGR-XUCOSSOOSA-N 1 2 526.362 4.735 40 5 KJBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1Cl ZINC000408566840 572253989 /nfs/dbraw/zinc/25/39/89/572253989.db2.gz PMCGKGDQPUKECL-AHNGBTAHSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1Cl ZINC000408566840 572253988 /nfs/dbraw/zinc/25/39/88/572253988.db2.gz PMCGKGDQPUKECL-AHNGBTAHSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1Cl ZINC000408566841 572254030 /nfs/dbraw/zinc/25/40/30/572254030.db2.gz PMCGKGDQPUKECL-CNOGLUJGSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1Cl ZINC000408566841 572254028 /nfs/dbraw/zinc/25/40/28/572254028.db2.gz PMCGKGDQPUKECL-CNOGLUJGSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1Cl ZINC000408566842 572254012 /nfs/dbraw/zinc/25/40/12/572254012.db2.gz PMCGKGDQPUKECL-IUVRIDBFSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1Cl ZINC000408566842 572254010 /nfs/dbraw/zinc/25/40/10/572254010.db2.gz PMCGKGDQPUKECL-IUVRIDBFSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1Cl ZINC000408566843 572253987 /nfs/dbraw/zinc/25/39/87/572253987.db2.gz PMCGKGDQPUKECL-MAYPLETRSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccccc1Cl ZINC000408566843 572253986 /nfs/dbraw/zinc/25/39/86/572253986.db2.gz PMCGKGDQPUKECL-MAYPLETRSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1 ZINC000408567852 572254540 /nfs/dbraw/zinc/25/45/40/572254540.db2.gz SAUXRQGPVBJTDO-MGCIBGGXSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1 ZINC000408567853 572254600 /nfs/dbraw/zinc/25/46/00/572254600.db2.gz SAUXRQGPVBJTDO-QNHPVAPQSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1 ZINC000408567854 572254560 /nfs/dbraw/zinc/25/45/60/572254560.db2.gz SAUXRQGPVBJTDO-RQMAOWDFSA-N 1 2 552.425 4.995 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1 ZINC000408567855 572254558 /nfs/dbraw/zinc/25/45/58/572254558.db2.gz SAUXRQGPVBJTDO-ZFMSFRCRSA-N 1 2 552.425 4.995 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408568132 572254661 /nfs/dbraw/zinc/25/46/61/572254661.db2.gz HTJUIBMHQYMNBU-RHLLLVCUSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408568132 572254660 /nfs/dbraw/zinc/25/46/60/572254660.db2.gz HTJUIBMHQYMNBU-RHLLLVCUSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408568134 572254653 /nfs/dbraw/zinc/25/46/53/572254653.db2.gz HTJUIBMHQYMNBU-RTFLAGNKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408568134 572254652 /nfs/dbraw/zinc/25/46/52/572254652.db2.gz HTJUIBMHQYMNBU-RTFLAGNKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408568137 572254659 /nfs/dbraw/zinc/25/46/59/572254659.db2.gz HTJUIBMHQYMNBU-VIQOPKQKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408568137 572254658 /nfs/dbraw/zinc/25/46/58/572254658.db2.gz HTJUIBMHQYMNBU-VIQOPKQKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408568139 572254739 /nfs/dbraw/zinc/25/47/39/572254739.db2.gz HTJUIBMHQYMNBU-XUCOSSOOSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000408568139 572254737 /nfs/dbraw/zinc/25/47/37/572254737.db2.gz HTJUIBMHQYMNBU-XUCOSSOOSA-N 1 2 526.362 4.735 40 5 KJBBLO Cc1ccc(COc2ccc([C@@H]3[C@H](C)[NH2+][C@@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2Br)cc1 ZINC000408568158 572254690 /nfs/dbraw/zinc/25/46/90/572254690.db2.gz SFLDKDVREPUART-HJYBCJJRSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Br)cc1 ZINC000408568158 572254688 /nfs/dbraw/zinc/25/46/88/572254688.db2.gz SFLDKDVREPUART-HJYBCJJRSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc([C@H]3[C@@H]([N+](=O)[O-])[C@@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Br)cc1 ZINC000408568163 572254675 /nfs/dbraw/zinc/25/46/75/572254675.db2.gz SFLDKDVREPUART-KOYHWAKJSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Br)cc1 ZINC000408568163 572254673 /nfs/dbraw/zinc/25/46/73/572254673.db2.gz SFLDKDVREPUART-KOYHWAKJSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc([C@H]3[C@@H]([N+](=O)[O-])[C@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Br)cc1 ZINC000408568166 572254664 /nfs/dbraw/zinc/25/46/64/572254664.db2.gz SFLDKDVREPUART-MRUCXIIBSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Br)cc1 ZINC000408568166 572254663 /nfs/dbraw/zinc/25/46/63/572254663.db2.gz SFLDKDVREPUART-MRUCXIIBSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc([C@@H]3[C@H](C)[NH2+][C@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2Br)cc1 ZINC000408568170 572254697 /nfs/dbraw/zinc/25/46/97/572254697.db2.gz SFLDKDVREPUART-XWXRBBKJSA-N 1 2 522.399 4.905 40 5 KJBBLO Cc1ccc(COc2ccc([C@H]3C([N+](=O)[O-])[C@]4([NH2+][C@H]3C)C(=O)Nc3ccccc34)cc2Br)cc1 ZINC000408568170 572254696 /nfs/dbraw/zinc/25/46/96/572254696.db2.gz SFLDKDVREPUART-XWXRBBKJSA-N 1 2 522.399 4.905 40 5 KJBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408568361 572255016 /nfs/dbraw/zinc/25/50/16/572255016.db2.gz UALJGRPQEHCHEL-DXVCBPPPSA-N 1 2 509.562 4.996 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408568361 572255015 /nfs/dbraw/zinc/25/50/15/572255015.db2.gz UALJGRPQEHCHEL-DXVCBPPPSA-N 1 2 509.562 4.996 40 5 KJBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408568363 572255008 /nfs/dbraw/zinc/25/50/08/572255008.db2.gz UALJGRPQEHCHEL-RBCLPQBLSA-N 1 2 509.562 4.996 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408568363 572255007 /nfs/dbraw/zinc/25/50/07/572255007.db2.gz UALJGRPQEHCHEL-RBCLPQBLSA-N 1 2 509.562 4.996 40 5 KJBBLO COc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000408568365 572255037 /nfs/dbraw/zinc/25/50/37/572255037.db2.gz UALJGRPQEHCHEL-RIJWZPFJSA-N 1 2 509.562 4.996 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408568365 572255036 /nfs/dbraw/zinc/25/50/36/572255036.db2.gz UALJGRPQEHCHEL-RIJWZPFJSA-N 1 2 509.562 4.996 40 5 KJBBLO COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408568368 572255094 /nfs/dbraw/zinc/25/50/94/572255094.db2.gz UALJGRPQEHCHEL-WBDVSPQASA-N 1 2 509.562 4.996 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1cccc2ccccc21 ZINC000408568368 572255093 /nfs/dbraw/zinc/25/50/93/572255093.db2.gz UALJGRPQEHCHEL-WBDVSPQASA-N 1 2 509.562 4.996 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408568635 572255185 /nfs/dbraw/zinc/25/51/85/572255185.db2.gz IDOSUKIQLLUJPD-RHLLLVCUSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408568639 572255166 /nfs/dbraw/zinc/25/51/66/572255166.db2.gz IDOSUKIQLLUJPD-RTFLAGNKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408568640 572255207 /nfs/dbraw/zinc/25/52/07/572255207.db2.gz IDOSUKIQLLUJPD-VIQOPKQKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408568642 572255200 /nfs/dbraw/zinc/25/52/00/572255200.db2.gz IDOSUKIQLLUJPD-XUCOSSOOSA-N 1 2 553.369 4.505 40 5 KJBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408568890 572255325 /nfs/dbraw/zinc/25/53/25/572255325.db2.gz VDVUIPSWAWJKML-AHNGBTAHSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1 ZINC000408568890 572255324 /nfs/dbraw/zinc/25/53/24/572255324.db2.gz VDVUIPSWAWJKML-AHNGBTAHSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1 ZINC000408568893 572255350 /nfs/dbraw/zinc/25/53/50/572255350.db2.gz VDVUIPSWAWJKML-CNOGLUJGSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1 ZINC000408568893 572255349 /nfs/dbraw/zinc/25/53/49/572255349.db2.gz VDVUIPSWAWJKML-CNOGLUJGSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408568894 572255303 /nfs/dbraw/zinc/25/53/03/572255303.db2.gz VDVUIPSWAWJKML-IUVRIDBFSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1 ZINC000408568894 572255302 /nfs/dbraw/zinc/25/53/02/572255302.db2.gz VDVUIPSWAWJKML-IUVRIDBFSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1 ZINC000408568897 572255313 /nfs/dbraw/zinc/25/53/13/572255313.db2.gz VDVUIPSWAWJKML-MAYPLETRSA-N 1 2 507.974 4.886 40 5 KJBBLO CCOc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)ccc1OCc1ccc(Cl)cc1 ZINC000408568897 572255312 /nfs/dbraw/zinc/25/53/12/572255312.db2.gz VDVUIPSWAWJKML-MAYPLETRSA-N 1 2 507.974 4.886 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408569108 572255482 /nfs/dbraw/zinc/25/54/82/572255482.db2.gz IWKTZACGPOSMPP-BWBSTZKSSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408569109 572255471 /nfs/dbraw/zinc/25/54/71/572255471.db2.gz IWKTZACGPOSMPP-LCILEWSWSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408569110 572255416 /nfs/dbraw/zinc/25/54/16/572255416.db2.gz IWKTZACGPOSMPP-MMOZRLFVSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408569111 572255456 /nfs/dbraw/zinc/25/54/56/572255456.db2.gz IWKTZACGPOSMPP-RRHKGSKTSA-N 1 2 511.937 4.635 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000408569147 572255525 /nfs/dbraw/zinc/25/55/25/572255525.db2.gz IZEALYGZNGVUTH-RHLLLVCUSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000408569147 572255524 /nfs/dbraw/zinc/25/55/24/572255524.db2.gz IZEALYGZNGVUTH-RHLLLVCUSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000408569148 572255522 /nfs/dbraw/zinc/25/55/22/572255522.db2.gz IZEALYGZNGVUTH-RTFLAGNKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000408569148 572255520 /nfs/dbraw/zinc/25/55/20/572255520.db2.gz IZEALYGZNGVUTH-RTFLAGNKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000408569150 572255446 /nfs/dbraw/zinc/25/54/46/572255446.db2.gz IZEALYGZNGVUTH-VIQOPKQKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000408569150 572255444 /nfs/dbraw/zinc/25/54/44/572255444.db2.gz IZEALYGZNGVUTH-VIQOPKQKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000408569151 572255529 /nfs/dbraw/zinc/25/55/29/572255529.db2.gz IZEALYGZNGVUTH-XUCOSSOOSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000408569151 572255527 /nfs/dbraw/zinc/25/55/27/572255527.db2.gz IZEALYGZNGVUTH-XUCOSSOOSA-N 1 2 553.369 4.505 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1F ZINC000408569527 572255779 /nfs/dbraw/zinc/25/57/79/572255779.db2.gz JKGKTRKHPWVSEK-BWBSTZKSSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1F ZINC000408569529 572255747 /nfs/dbraw/zinc/25/57/47/572255747.db2.gz JKGKTRKHPWVSEK-LCILEWSWSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1F ZINC000408569531 572255699 /nfs/dbraw/zinc/25/56/99/572255699.db2.gz JKGKTRKHPWVSEK-MMOZRLFVSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccccc1F ZINC000408569533 572255774 /nfs/dbraw/zinc/25/57/74/572255774.db2.gz JKGKTRKHPWVSEK-RRHKGSKTSA-N 1 2 556.388 4.744 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000408570274 572256318 /nfs/dbraw/zinc/25/63/18/572256318.db2.gz KRKWJSOPYGXNIC-RHLLLVCUSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000408570274 572256316 /nfs/dbraw/zinc/25/63/16/572256316.db2.gz KRKWJSOPYGXNIC-RHLLLVCUSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000408570275 572256292 /nfs/dbraw/zinc/25/62/92/572256292.db2.gz KRKWJSOPYGXNIC-RTFLAGNKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000408570275 572256291 /nfs/dbraw/zinc/25/62/91/572256291.db2.gz KRKWJSOPYGXNIC-RTFLAGNKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000408570276 572256370 /nfs/dbraw/zinc/25/63/70/572256370.db2.gz KRKWJSOPYGXNIC-VIQOPKQKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000408570276 572256369 /nfs/dbraw/zinc/25/63/69/572256369.db2.gz KRKWJSOPYGXNIC-VIQOPKQKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000408570277 572256264 /nfs/dbraw/zinc/25/62/64/572256264.db2.gz KRKWJSOPYGXNIC-XUCOSSOOSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000408570277 572256262 /nfs/dbraw/zinc/25/62/62/572256262.db2.gz KRKWJSOPYGXNIC-XUCOSSOOSA-N 1 2 553.369 4.505 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000408571625 572257312 /nfs/dbraw/zinc/25/73/12/572257312.db2.gz PIAAXLYWXNAIIT-BWBSTZKSSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000408571627 572257290 /nfs/dbraw/zinc/25/72/90/572257290.db2.gz PIAAXLYWXNAIIT-LCILEWSWSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000408571630 572257283 /nfs/dbraw/zinc/25/72/83/572257283.db2.gz PIAAXLYWXNAIIT-MMOZRLFVSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1F ZINC000408571633 572257241 /nfs/dbraw/zinc/25/72/41/572257241.db2.gz PIAAXLYWXNAIIT-RRHKGSKTSA-N 1 2 511.937 4.635 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccccc1F ZINC000408571647 572257298 /nfs/dbraw/zinc/25/72/98/572257298.db2.gz PJSLXCMBAYNLDS-RHLLLVCUSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccccc1F ZINC000408571648 572257268 /nfs/dbraw/zinc/25/72/68/572257268.db2.gz PJSLXCMBAYNLDS-RTFLAGNKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccccc1F ZINC000408571649 572257276 /nfs/dbraw/zinc/25/72/76/572257276.db2.gz PJSLXCMBAYNLDS-VIQOPKQKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccccc1F ZINC000408571650 572257261 /nfs/dbraw/zinc/25/72/61/572257261.db2.gz PJSLXCMBAYNLDS-XUCOSSOOSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000408572121 572257570 /nfs/dbraw/zinc/25/75/70/572257570.db2.gz QRBTUWIZJBNOMT-RHLLLVCUSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000408572126 572257563 /nfs/dbraw/zinc/25/75/63/572257563.db2.gz QRBTUWIZJBNOMT-RTFLAGNKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000408572127 572257565 /nfs/dbraw/zinc/25/75/65/572257565.db2.gz QRBTUWIZJBNOMT-VIQOPKQKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000408572131 572257541 /nfs/dbraw/zinc/25/75/41/572257541.db2.gz QRBTUWIZJBNOMT-XUCOSSOOSA-N 1 2 526.362 4.735 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408572361 572257784 /nfs/dbraw/zinc/25/77/84/572257784.db2.gz QYKWYZVZGPMIFF-BWBSTZKSSA-N 1 2 583.395 4.513 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408572364 572257840 /nfs/dbraw/zinc/25/78/40/572257840.db2.gz QYKWYZVZGPMIFF-LCILEWSWSA-N 1 2 583.395 4.513 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408572366 572257801 /nfs/dbraw/zinc/25/78/01/572257801.db2.gz QYKWYZVZGPMIFF-MMOZRLFVSA-N 1 2 583.395 4.513 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408572368 572257778 /nfs/dbraw/zinc/25/77/78/572257778.db2.gz QYKWYZVZGPMIFF-RRHKGSKTSA-N 1 2 583.395 4.513 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1cccc(F)c1 ZINC000408572477 572257883 /nfs/dbraw/zinc/25/78/83/572257883.db2.gz RGWDMIVBNJGFGS-BWBSTZKSSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1cccc(F)c1 ZINC000408572478 572257864 /nfs/dbraw/zinc/25/78/64/572257864.db2.gz RGWDMIVBNJGFGS-LCILEWSWSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1cccc(F)c1 ZINC000408572479 572257929 /nfs/dbraw/zinc/25/79/29/572257929.db2.gz RGWDMIVBNJGFGS-MMOZRLFVSA-N 1 2 511.937 4.635 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1cccc(F)c1 ZINC000408572480 572257916 /nfs/dbraw/zinc/25/79/16/572257916.db2.gz RGWDMIVBNJGFGS-RRHKGSKTSA-N 1 2 511.937 4.635 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408572690 572258016 /nfs/dbraw/zinc/25/80/16/572258016.db2.gz RUYAPHWDOAQPGN-RHLLLVCUSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408572692 572257958 /nfs/dbraw/zinc/25/79/58/572257958.db2.gz RUYAPHWDOAQPGN-RTFLAGNKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408572693 572258025 /nfs/dbraw/zinc/25/80/25/572258025.db2.gz RUYAPHWDOAQPGN-VIQOPKQKSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408572695 572258045 /nfs/dbraw/zinc/25/80/45/572258045.db2.gz RUYAPHWDOAQPGN-XUCOSSOOSA-N 1 2 553.369 4.505 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1cccc(F)c1 ZINC000408573979 572259218 /nfs/dbraw/zinc/25/92/18/572259218.db2.gz UINICLPYYJGHDO-RHLLLVCUSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1cccc(F)c1 ZINC000408573981 572259251 /nfs/dbraw/zinc/25/92/51/572259251.db2.gz UINICLPYYJGHDO-RTFLAGNKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1cccc(F)c1 ZINC000408573983 572259227 /nfs/dbraw/zinc/25/92/27/572259227.db2.gz UINICLPYYJGHDO-VIQOPKQKSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1cccc(F)c1 ZINC000408573984 572259257 /nfs/dbraw/zinc/25/92/57/572259257.db2.gz UINICLPYYJGHDO-XUCOSSOOSA-N 1 2 526.362 4.735 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccc(Br)cc1 ZINC000408574018 572259240 /nfs/dbraw/zinc/25/92/40/572259240.db2.gz UKKLIMGTQJEUIF-JSAFGSNCSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccc(Br)cc1 ZINC000408574020 572259283 /nfs/dbraw/zinc/25/92/83/572259283.db2.gz UKKLIMGTQJEUIF-LPVCTFIXSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccc(Br)cc1 ZINC000408574022 572259249 /nfs/dbraw/zinc/25/92/49/572259249.db2.gz UKKLIMGTQJEUIF-POIRLRRGSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccc(Br)cc1 ZINC000408574023 572259268 /nfs/dbraw/zinc/25/92/68/572259268.db2.gz UKKLIMGTQJEUIF-UWSFRGMNSA-N 1 2 508.372 4.596 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000408575849 572260835 /nfs/dbraw/zinc/26/08/35/572260835.db2.gz WYISAPSDZILCQM-BWBSTZKSSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000408575855 572260859 /nfs/dbraw/zinc/26/08/59/572260859.db2.gz WYISAPSDZILCQM-LCILEWSWSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000408575860 572260846 /nfs/dbraw/zinc/26/08/46/572260846.db2.gz WYISAPSDZILCQM-MMOZRLFVSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1ccc(F)cc1 ZINC000408575867 572260881 /nfs/dbraw/zinc/26/08/81/572260881.db2.gz WYISAPSDZILCQM-RRHKGSKTSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(F)c1 ZINC000408576078 572261042 /nfs/dbraw/zinc/26/10/42/572261042.db2.gz XHHHLULBDFPSAX-BWBSTZKSSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(F)c1 ZINC000408576082 572261045 /nfs/dbraw/zinc/26/10/45/572261045.db2.gz XHHHLULBDFPSAX-LCILEWSWSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(F)c1 ZINC000408576088 572261049 /nfs/dbraw/zinc/26/10/49/572261049.db2.gz XHHHLULBDFPSAX-MMOZRLFVSA-N 1 2 556.388 4.744 40 5 KJBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Br)c1OCc1cccc(F)c1 ZINC000408576092 572261013 /nfs/dbraw/zinc/26/10/13/572261013.db2.gz XHHHLULBDFPSAX-RRHKGSKTSA-N 1 2 556.388 4.744 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccccc1 ZINC000408577384 572261979 /nfs/dbraw/zinc/26/19/79/572261979.db2.gz ZDNYKDRBOUPOIB-JSAFGSNCSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccccc1 ZINC000408577385 572261944 /nfs/dbraw/zinc/26/19/44/572261944.db2.gz ZDNYKDRBOUPOIB-LPVCTFIXSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccccc1 ZINC000408577386 572261998 /nfs/dbraw/zinc/26/19/98/572261998.db2.gz ZDNYKDRBOUPOIB-POIRLRRGSA-N 1 2 508.372 4.596 40 5 KJBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccccc1 ZINC000408577387 572261949 /nfs/dbraw/zinc/26/19/49/572261949.db2.gz ZDNYKDRBOUPOIB-UWSFRGMNSA-N 1 2 508.372 4.596 40 5 KJBBLO COc1ccc(Cl)cc1N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000408613193 572277097 /nfs/dbraw/zinc/27/70/97/572277097.db2.gz VTMCEQABYQKFCZ-RMKNXTFCSA-N 1 2 599.109 4.618 40 5 KJBBLO S=C(Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000408973292 1066743571 /nfs/dbraw/zinc/74/35/71/1066743571.db2.gz ALINJSAPXMMCCV-UHFFFAOYSA-N 1 2 502.607 4.793 40 5 KJBBLO S=C(Nc1ccc2nc3c4ncccc4c4cccnc4c3nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000409335239 1067050957 /nfs/dbraw/zinc/05/09/57/1067050957.db2.gz KKNBKXRWHPJVHL-UHFFFAOYSA-N 1 2 502.607 4.793 40 5 KJBBLO