smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000020797310 195225977 /nfs/dbraw/zinc/22/59/77/195225977.db2.gz JHLOLAZWGGXPNZ-JOCHJYFZSA-N 1 2 459.893 5.526 40 5 JKBBLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c3ccccc3[nH+]c2N1 ZINC000020797530 195226114 /nfs/dbraw/zinc/22/61/14/195226114.db2.gz APVMKIKASJYTHD-QFIPXVFZSA-N 1 2 459.893 5.526 40 5 JKBBLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000020970298 195257602 /nfs/dbraw/zinc/25/76/02/195257602.db2.gz VURLFYKUIRGGSB-QHCPKHFHSA-N 1 2 489.919 5.534 40 5 JKBBLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000020970175 195257646 /nfs/dbraw/zinc/25/76/46/195257646.db2.gz LLSKGFAELHALDN-DEOSSOPVSA-N 1 2 487.947 6.088 40 5 JKBBLO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020970361 195257842 /nfs/dbraw/zinc/25/78/42/195257842.db2.gz OCHFBLMJRVBWNV-DEOSSOPVSA-N 1 2 469.501 5.271 40 5 JKBBLO CCOc1ccc2nc(Sc3ccc([C@@H]4NC(=O)[C@H]5CCCC[C@H]5[NH2+]4)cc3[N+](=O)[O-])sc2c1 ZINC000059488082 569605399 /nfs/dbraw/zinc/60/53/99/569605399.db2.gz JLCWXXGKLDNDHR-MRUHUIDDSA-N 1 2 484.603 5.031 40 5 JKBBLO c1ccc2c(c1)nc1ccccc1c2CCCCCCCc1c2ccccc2[nH+]c2ccccc21 ZINC000034497989 569640213 /nfs/dbraw/zinc/64/02/13/569640213.db2.gz YDTZWEXADJYOBJ-UHFFFAOYSA-N 1 2 454.617 8.825 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000408565198 570203203 /nfs/dbraw/zinc/20/32/03/570203203.db2.gz IUFFDZAGLPGUAP-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408567229 570203962 /nfs/dbraw/zinc/20/39/62/570203962.db2.gz QKOYTRACNAYTSK-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408567229 570203964 /nfs/dbraw/zinc/20/39/64/570203964.db2.gz QKOYTRACNAYTSK-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408571315 570204670 /nfs/dbraw/zinc/20/46/70/570204670.db2.gz OHWKMVAITBQCJC-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408571315 570204671 /nfs/dbraw/zinc/20/46/71/570204671.db2.gz OHWKMVAITBQCJC-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000020797515 195225954 /nfs/dbraw/zinc/22/59/54/195225954.db2.gz HWBHHFRIBARWEK-JOCHJYFZSA-N 1 2 494.338 6.179 40 5 JKBBLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020970191 195257810 /nfs/dbraw/zinc/25/78/10/195257810.db2.gz UCXASOFYOQXDGY-DEOSSOPVSA-N 1 2 453.502 5.435 40 5 JKBBLO COc1ccc2c(c1)c1c(c(C)c3cc[nH+]cc3c1C)n2CCCN1C(=O)c2ccccc2C1=O ZINC000013281539 555370705 /nfs/dbraw/zinc/37/07/05/555370705.db2.gz MBJLHMGZGKXJAD-UHFFFAOYSA-N 1 2 463.537 5.654 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)c(C)c1 ZINC000014278541 555788812 /nfs/dbraw/zinc/78/88/12/555788812.db2.gz LSYXLLACASTUMI-UHFFFAOYSA-N 1 2 492.967 5.697 40 5 JKBBLO CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)cc1[N+](=O)[O-] ZINC000022746394 555951418 /nfs/dbraw/zinc/95/14/18/555951418.db2.gz ZWHOGZJZGCUFQZ-UHFFFAOYSA-N 1 2 488.548 5.134 40 5 JKBBLO O=C1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000012851017 556117813 /nfs/dbraw/zinc/11/78/13/556117813.db2.gz CACWZHSYVDZDDS-PUHABZHSSA-N 1 2 493.519 6.025 40 5 JKBBLO CCOc1ccc2nc(Sc3ccc([C@@H]4NC(=O)[C@@H]5CCCC[C@@H]5[NH2+]4)cc3[N+](=O)[O-])sc2c1 ZINC000253566836 570103765 /nfs/dbraw/zinc/10/37/65/570103765.db2.gz JLCWXXGKLDNDHR-XFQAVAEZSA-N 1 2 484.603 5.031 40 5 JKBBLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000020797518 195226165 /nfs/dbraw/zinc/22/61/65/195226165.db2.gz HWBHHFRIBARWEK-QFIPXVFZSA-N 1 2 494.338 6.179 40 5 JKBBLO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000020970294 195257589 /nfs/dbraw/zinc/25/75/89/195257589.db2.gz VURLFYKUIRGGSB-HSZRJFAPSA-N 1 2 489.919 5.534 40 5 JKBBLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000020970172 195257698 /nfs/dbraw/zinc/25/76/98/195257698.db2.gz LLSKGFAELHALDN-XMMPIXPASA-N 1 2 487.947 6.088 40 5 JKBBLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020970183 195257831 /nfs/dbraw/zinc/25/78/31/195257831.db2.gz KMWDXCOAKYKNGV-DEOSSOPVSA-N 1 2 453.502 5.435 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000008900471 554792955 /nfs/dbraw/zinc/79/29/55/554792955.db2.gz LMCDHPKCCBYRQY-JLHYYAGUSA-N 1 2 484.560 5.444 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000014272816 555770995 /nfs/dbraw/zinc/77/09/95/555770995.db2.gz WINPHRFCWNZJPM-UHFFFAOYSA-N 1 2 472.549 5.352 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1 ZINC000022706517 555943626 /nfs/dbraw/zinc/94/36/26/555943626.db2.gz GZNFVAKXBUJREL-NTEUORMPSA-N 1 2 470.533 5.135 40 5 JKBBLO CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1[C@H](Nc1cccc[nH+]1)n1nnc2ccccc21 ZINC000059488685 569605531 /nfs/dbraw/zinc/60/55/31/569605531.db2.gz ZVPJMVXWLFLHHV-AREMUKBSSA-N 1 2 473.581 5.512 40 5 JKBBLO Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)c[nH+]1 ZINC000071329484 569697069 /nfs/dbraw/zinc/69/70/69/569697069.db2.gz MXRMEHBVJBSIPI-UHFFFAOYSA-N 1 2 450.395 5.341 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408570328 570204592 /nfs/dbraw/zinc/20/45/92/570204592.db2.gz KXPMJKPHCYXLTB-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408570328 570204593 /nfs/dbraw/zinc/20/45/93/570204593.db2.gz KXPMJKPHCYXLTB-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408571321 570204693 /nfs/dbraw/zinc/20/46/93/570204693.db2.gz OHWKMVAITBQCJC-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408571321 570204694 /nfs/dbraw/zinc/20/46/94/570204694.db2.gz OHWKMVAITBQCJC-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3n2)c(C)c1 ZINC000008832205 554725682 /nfs/dbraw/zinc/72/56/82/554725682.db2.gz AGIYLQHBFKNXGB-UHFFFAOYSA-N 1 2 472.549 5.352 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)c(C)c1 ZINC000014272786 555771074 /nfs/dbraw/zinc/77/10/74/555771074.db2.gz UNHFGXXPFRCLJZ-UHFFFAOYSA-N 1 2 458.522 5.044 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000022715470 555947147 /nfs/dbraw/zinc/94/71/47/555947147.db2.gz MHFYDJDEOOJMAS-UHFFFAOYSA-N 1 2 478.940 5.389 40 5 JKBBLO O=C1[C@@H](c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000033926910 569637718 /nfs/dbraw/zinc/63/77/18/569637718.db2.gz CACWZHSYVDZDDS-YVHASNINSA-N 1 2 493.519 6.025 40 5 JKBBLO O=C1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000033926908 569637760 /nfs/dbraw/zinc/63/77/60/569637760.db2.gz CACWZHSYVDZDDS-KXSOJQAOSA-N 1 2 493.519 6.025 40 5 JKBBLO CC(C)(C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328978419 570180408 /nfs/dbraw/zinc/18/04/08/570180408.db2.gz FZCHJPIIBMKUCW-UHFFFAOYSA-N 1 2 461.444 5.773 40 5 JKBBLO CC(C)(C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329017854 570181726 /nfs/dbraw/zinc/18/17/26/570181726.db2.gz NNEZJNZFVPJSAC-UHFFFAOYSA-N 1 2 461.444 5.773 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000408565196 570203195 /nfs/dbraw/zinc/20/31/95/570203195.db2.gz IUFFDZAGLPGUAP-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408566560 570203715 /nfs/dbraw/zinc/20/37/15/570203715.db2.gz FPNAKMFMOBKKLA-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408566560 570203716 /nfs/dbraw/zinc/20/37/16/570203716.db2.gz FPNAKMFMOBKKLA-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408566564 570203747 /nfs/dbraw/zinc/20/37/47/570203747.db2.gz FPNAKMFMOBKKLA-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408566564 570203748 /nfs/dbraw/zinc/20/37/48/570203748.db2.gz FPNAKMFMOBKKLA-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408567231 570203954 /nfs/dbraw/zinc/20/39/54/570203954.db2.gz QKOYTRACNAYTSK-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408567231 570203956 /nfs/dbraw/zinc/20/39/56/570203956.db2.gz QKOYTRACNAYTSK-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408567237 570203958 /nfs/dbraw/zinc/20/39/58/570203958.db2.gz QKOYTRACNAYTSK-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408567237 570203960 /nfs/dbraw/zinc/20/39/60/570203960.db2.gz QKOYTRACNAYTSK-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408570324 570204549 /nfs/dbraw/zinc/20/45/49/570204549.db2.gz KXPMJKPHCYXLTB-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408570324 570204550 /nfs/dbraw/zinc/20/45/50/570204550.db2.gz KXPMJKPHCYXLTB-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000020969970 195257490 /nfs/dbraw/zinc/25/74/90/195257490.db2.gz AGSDRFYPEDUQOA-QFIPXVFZSA-N 1 2 477.883 5.665 40 5 JKBBLO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020970349 195257652 /nfs/dbraw/zinc/25/76/52/195257652.db2.gz JHLRPPKJNRYALT-XMMPIXPASA-N 1 2 469.501 5.271 40 5 JKBBLO CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3[nH+]c2N1 ZINC000021005499 195265727 /nfs/dbraw/zinc/26/57/27/195265727.db2.gz PXKKIHMUKRXSNO-QFIPXVFZSA-N 1 2 459.893 5.526 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)c(C)c1 ZINC000008832216 554725756 /nfs/dbraw/zinc/72/57/56/554725756.db2.gz CFKRQBXFSBTKHK-UHFFFAOYSA-N 1 2 472.549 5.352 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3n2)c(C)c1 ZINC000008900392 554792577 /nfs/dbraw/zinc/79/25/77/554792577.db2.gz NKOJBHPNHODUFE-UHFFFAOYSA-N 1 2 492.967 5.697 40 5 JKBBLO CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1[C@@H](Nc1cccc[nH+]1)n1nnc2ccccc21 ZINC000059488684 569605535 /nfs/dbraw/zinc/60/55/35/569605535.db2.gz ZVPJMVXWLFLHHV-SANMLTNESA-N 1 2 473.581 5.512 40 5 JKBBLO CC1(C)c2ccccc2[N+](Cc2ccccc2)=C1/C=C/c1cc(Br)cc([N+](=O)[O-])c1O ZINC000036610881 569777499 /nfs/dbraw/zinc/77/74/99/569777499.db2.gz WLDMOGXSEYHHOU-UHFFFAOYSA-O 1 2 478.366 6.353 40 5 JKBBLO O=C1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000239284773 570050036 /nfs/dbraw/zinc/05/00/36/570050036.db2.gz CACWZHSYVDZDDS-HPQIJTKRSA-N 1 2 493.519 6.025 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408571314 570204703 /nfs/dbraw/zinc/20/47/03/570204703.db2.gz OHWKMVAITBQCJC-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408571314 570204704 /nfs/dbraw/zinc/20/47/04/570204704.db2.gz OHWKMVAITBQCJC-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c3ccccc3[nH+]c2N1 ZINC000020797526 195226130 /nfs/dbraw/zinc/22/61/30/195226130.db2.gz APVMKIKASJYTHD-JOCHJYFZSA-N 1 2 459.893 5.526 40 5 JKBBLO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020970357 195257631 /nfs/dbraw/zinc/25/76/31/195257631.db2.gz OCHFBLMJRVBWNV-XMMPIXPASA-N 1 2 469.501 5.271 40 5 JKBBLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020970187 195257795 /nfs/dbraw/zinc/25/77/95/195257795.db2.gz UCXASOFYOQXDGY-XMMPIXPASA-N 1 2 453.502 5.435 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3n2)cc1 ZINC000022565203 555935950 /nfs/dbraw/zinc/93/59/50/555935950.db2.gz IAZZZRBNLRXGPP-UHFFFAOYSA-N 1 2 458.522 5.044 40 5 JKBBLO O=C1[C@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000239284774 570050075 /nfs/dbraw/zinc/05/00/75/570050075.db2.gz CACWZHSYVDZDDS-VIJSPRBVSA-N 1 2 493.519 6.025 40 5 JKBBLO C=C1[NH+]=C(SCc2ccc([N+](=O)[O-])cc2)N[C@@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408990557 570093942 /nfs/dbraw/zinc/09/39/42/570093942.db2.gz ODNNFLBFMVTQDM-IBGZPJMESA-N 1 2 480.373 5.672 40 5 JKBBLO C=C1[NH+]=C(SCc2ccc([N+](=O)[O-])cc2)N[C@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408990558 570093946 /nfs/dbraw/zinc/09/39/46/570093946.db2.gz ODNNFLBFMVTQDM-LJQANCHMSA-N 1 2 480.373 5.672 40 5 JKBBLO O=[N+]([O-])c1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000328968897 570179847 /nfs/dbraw/zinc/17/98/47/570179847.db2.gz DBDNYBHCGNCFPP-UHFFFAOYSA-N 1 2 487.482 5.151 40 5 JKBBLO CC(C)(C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329002833 570181114 /nfs/dbraw/zinc/18/11/14/570181114.db2.gz KJTNRJYRVPBUKP-UHFFFAOYSA-N 1 2 461.444 5.773 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408570330 570204554 /nfs/dbraw/zinc/20/45/54/570204554.db2.gz KXPMJKPHCYXLTB-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408570330 570204555 /nfs/dbraw/zinc/20/45/55/570204555.db2.gz KXPMJKPHCYXLTB-XUCOSSOOSA-N 1 2 498.366 5.141 40 5 JKBBLO CCCc1c(CCC)c2ccc([nH]2)c2ccc([nH+]2)c(CCC)c(CCC)c2ccc([nH]2)c2ccc1n2 ZINC000003847138 194364341 /nfs/dbraw/zinc/36/43/41/194364341.db2.gz MAVXPCQZWFTYRZ-UHFFFAOYSA-N 1 2 478.684 8.680 40 5 JKBBLO O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020759059 195216871 /nfs/dbraw/zinc/21/68/71/195216871.db2.gz ISKOQFXSECZSKS-DHZHZOJOSA-N 1 2 498.586 5.063 40 5 biogenic JKBBLO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000020797360 195226038 /nfs/dbraw/zinc/22/60/38/195226038.db2.gz FYGZNPJSOKWVKZ-QHCPKHFHSA-N 1 2 473.920 5.834 40 5 JKBBLO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000020797357 195226102 /nfs/dbraw/zinc/22/61/02/195226102.db2.gz FYGZNPJSOKWVKZ-HSZRJFAPSA-N 1 2 473.920 5.834 40 5 JKBBLO CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000020969966 195257402 /nfs/dbraw/zinc/25/74/02/195257402.db2.gz AGSDRFYPEDUQOA-JOCHJYFZSA-N 1 2 477.883 5.665 40 5 JKBBLO CCc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020970179 195257593 /nfs/dbraw/zinc/25/75/93/195257593.db2.gz KMWDXCOAKYKNGV-XMMPIXPASA-N 1 2 453.502 5.435 40 5 JKBBLO CCOc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020970353 195257677 /nfs/dbraw/zinc/25/76/77/195257677.db2.gz JHLRPPKJNRYALT-DEOSSOPVSA-N 1 2 469.501 5.271 40 5 JKBBLO CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3[nH+]c2N1 ZINC000021005498 195265765 /nfs/dbraw/zinc/26/57/65/195265765.db2.gz PXKKIHMUKRXSNO-JOCHJYFZSA-N 1 2 459.893 5.526 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000008900396 554792613 /nfs/dbraw/zinc/79/26/13/554792613.db2.gz PANRFKMITWFFLG-UHFFFAOYSA-N 1 2 492.967 5.697 40 5 JKBBLO O=C1[C@@H](c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000012851007 556117786 /nfs/dbraw/zinc/11/77/86/556117786.db2.gz CACWZHSYVDZDDS-LAJGZZDBSA-N 1 2 493.519 6.025 40 5 JKBBLO O=C1[C@H](c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000033926909 569637756 /nfs/dbraw/zinc/63/77/56/569637756.db2.gz CACWZHSYVDZDDS-JUDWXZBOSA-N 1 2 493.519 6.025 40 5 JKBBLO CCOc1ccc2nc(Sc3ccc([C@@H]4NC(=O)[C@@H]5CCCC[C@H]5[NH2+]4)cc3[N+](=O)[O-])sc2c1 ZINC000253566837 570103816 /nfs/dbraw/zinc/10/38/16/570103816.db2.gz JLCWXXGKLDNDHR-ZOCZFRKYSA-N 1 2 484.603 5.031 40 5 JKBBLO O=[N+]([O-])c1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000329002258 570181101 /nfs/dbraw/zinc/18/11/01/570181101.db2.gz KHDARGJHFBCIFS-UHFFFAOYSA-N 1 2 487.482 5.151 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000408565197 570203200 /nfs/dbraw/zinc/20/32/00/570203200.db2.gz IUFFDZAGLPGUAP-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000408565195 570203255 /nfs/dbraw/zinc/20/32/55/570203255.db2.gz IUFFDZAGLPGUAP-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408566558 570203735 /nfs/dbraw/zinc/20/37/35/570203735.db2.gz FPNAKMFMOBKKLA-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408566558 570203737 /nfs/dbraw/zinc/20/37/37/570203737.db2.gz FPNAKMFMOBKKLA-RHLLLVCUSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408570326 570204521 /nfs/dbraw/zinc/20/45/21/570204521.db2.gz KXPMJKPHCYXLTB-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408570326 570204522 /nfs/dbraw/zinc/20/45/22/570204522.db2.gz KXPMJKPHCYXLTB-RTFLAGNKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408571318 570204681 /nfs/dbraw/zinc/20/46/81/570204681.db2.gz OHWKMVAITBQCJC-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000408571318 570204682 /nfs/dbraw/zinc/20/46/82/570204682.db2.gz OHWKMVAITBQCJC-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000020797313 195225964 /nfs/dbraw/zinc/22/59/64/195225964.db2.gz JHLOLAZWGGXPNZ-QFIPXVFZSA-N 1 2 459.893 5.526 40 5 JKBBLO Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000016310656 525615635 /nfs/dbraw/zinc/61/56/35/525615635.db2.gz YDJKLRDZFHENMP-UHFFFAOYSA-N 1 2 464.550 5.812 40 5 JKBBLO Cc1[nH+]cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)n1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000041124295 527294518 /nfs/dbraw/zinc/29/45/18/527294518.db2.gz JTLRZPGEFXWNQZ-UHFFFAOYSA-N 1 2 453.911 5.047 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000014272814 555771106 /nfs/dbraw/zinc/77/11/06/555771106.db2.gz KBLNGIZQAPFVJG-UHFFFAOYSA-N 1 2 458.522 5.044 40 5 JKBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)c(C)c1 ZINC000014278579 555788820 /nfs/dbraw/zinc/78/88/20/555788820.db2.gz BUEDKRUWPHNMOU-UHFFFAOYSA-N 1 2 488.548 5.053 40 5 JKBBLO N=C(NC(=[NH2+])Nc1cc2ccccc2c2ccccc12)Nc1cc2ccccc2c2ccccc12 ZINC000031614446 556400396 /nfs/dbraw/zinc/40/03/96/556400396.db2.gz UQAUGASXZKLKHW-UHFFFAOYSA-N 1 2 453.549 7.283 40 5 JKBBLO CCOc1ccc2nc(Sc3ccc([C@@H]4NC(=O)[C@H]5CCCC[C@@H]5[NH2+]4)cc3[N+](=O)[O-])sc2c1 ZINC000059488084 569605434 /nfs/dbraw/zinc/60/54/34/569605434.db2.gz JLCWXXGKLDNDHR-QYWGDWMGSA-N 1 2 484.603 5.031 40 5 JKBBLO O=[N+]([O-])c1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC2CCCCC2)n1 ZINC000329057835 570183319 /nfs/dbraw/zinc/18/33/19/570183319.db2.gz WATJBPLJMWRTPE-UHFFFAOYSA-N 1 2 487.482 5.151 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408566561 570203720 /nfs/dbraw/zinc/20/37/20/570203720.db2.gz FPNAKMFMOBKKLA-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408566561 570203722 /nfs/dbraw/zinc/20/37/22/570203722.db2.gz FPNAKMFMOBKKLA-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408567234 570203949 /nfs/dbraw/zinc/20/39/49/570203949.db2.gz QKOYTRACNAYTSK-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2Cl)c(Cl)c1 ZINC000408567234 570203951 /nfs/dbraw/zinc/20/39/51/570203951.db2.gz QKOYTRACNAYTSK-VIQOPKQKSA-N 1 2 498.366 5.141 40 5 JKBBLO