smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O 13513639 UGJNMWVITHXKNR-RYMFRWLXSA-N 422.368 -1.256 5 10 HABE CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)c1c[nH]c2c(ccc3cccnc32)c1=O 1866432620 YLRPSYNAVCSNIZ-QABNGEJJSA-N 417.418 -1.416 5 10 HABE NCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl 1866111163 WLQVIBRIRKDDAF-UHFFFAOYSA-N 400.779 -1.506 5 10 HABE COc1ccc(C(=O)NCCNC(=S)NCC(=O)NCC(=O)O)cc1[N+](=O)[O-] 585867649 MWAZLMWDDAYZGK-UHFFFAOYSA-N 413.412 -1.002 5 10 HABE CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)c1cc(O)c2ccc3cccnc3c2n1 1866513399 ZGZALBDSAWCIGC-QGWWYQLQSA-N 417.418 -1.004 5 10 HABE Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2cc1N(C)C 35653112 IGQLDUYTWDABFK-UMVBOHGHSA-N 405.411 -1.966 5 10 HABE in-vitro O=[N+]([O-])c1ccc(N2CCN(c3nc(=NCCO)[nH]c(=NCCO)[nH]3)CC2)cc1 1871472599 DNSQHGVQXJFOFX-UHFFFAOYSA-N 404.431 -1.241 5 10 HABE O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 102208087 CURNKPXYSFMDNI-QSSQUUIRSA-N 403.340 -2.124 5 10 HABE CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867789588 RCKJHFGZPXJQBY-WCQYABFASA-N 423.426 -1.227 5 10 HABE CNC(=O)[C@@H]1CN(c2nc(N3CCO[C@@H](C(=O)NC)C3)sc2[N+](=O)[O-])CCO1 1320085222 UHTVJONPENJYAA-VHSXEESVSA-N 414.444 -1.046 5 10 HABE O=C(O)CN(C(=O)C(=O)Cc1ccccc1[N+](=O)[O-])[C@@H]1CS(=O)(=O)C[C@H]1O 1866349484 XQTCJXSXNFCHII-DGCLKSJQSA-N 400.365 -1.223 5 10 HABE O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)Cc1ccccc1[N+](=O)[O-] 1865981770 NXEXLVYPMBFONE-UHFFFAOYSA-N 409.355 -2.313 5 10 HABE COc1cc(C(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c([N+](=O)[O-])cc1OC 1866340812 NMUKWQYJNUKAAG-JLUCKKNBSA-N 404.372 -1.880 5 10 HABE Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1N(C)C 35653108 IGQLDUYTWDABFK-NFAWXSAZSA-N 405.411 -1.966 5 10 HABE in-vitro 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415.476 -1.264 5 10 HABE Cc1c(C(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc([N+](=O)[O-])cc1[N+](=O)[O-] 1866344539 RJVMDRSIMBXIOJ-RFQIPJPRSA-N 403.344 -1.681 5 10 HABE O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 32303406 LPCFVCUKBNKNBF-DDJMUGOQSA-N 403.340 -2.124 5 10 HABE in-vitro Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1N(C)C 35653110 IGQLDUYTWDABFK-GZBFAFLISA-N 405.411 -1.966 5 10 HABE biogenic,in-vitro Cc1c(C(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc([N+](=O)[O-])cc1[N+](=O)[O-] 1866344541 RJVMDRSIMBXIOJ-XUXIUFHCSA-N 403.344 -1.681 5 10 HABE CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)c1cc(O)c2ccc3cccnc3c2n1 1866513400 ZGZALBDSAWCIGC-QXGSTGNESA-N 417.418 -1.004 5 10 HABE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCO)=C(N)O2 1865721863 DDNFZSJTGUZVNE-NSHDSACASA-N 417.378 -1.205 5 10 HABE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 1866335523 ABXSGQFZWAVCNS-ZZXKWVIFSA-N 421.366 -1.761 5 10 HABE O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O 102208090 CURNKPXYSFMDNI-YWYHDXEHSA-N 403.340 -2.124 5 10 HABE O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN[N+](=O)C(CO)(CO)[N+](=O)[O-] 585139295 MZHNUZBREUOUNO-UHFFFAOYSA-N 408.369 -1.496 5 10 HABE COC(=O)CNC(=O)CCNC(=O)[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(C)c1 1867876086 XIXRABKRVIKIRX-LBPRGKRZSA-N 410.383 -1.211 5 10 HABE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)c1ccc(O)c([N+](=O)[O-])c1 1866357528 WIIHTXKJVLENSU-UHFFFAOYSA-N 411.327 -2.455 5 10 HABE COc1cc(C(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c([N+](=O)[O-])cc1OC 1866340810 NMUKWQYJNUKAAG-GVARAGBVSA-N 404.372 -1.880 5 10 HABE COc1cc(C(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c([N+](=O)[O-])cc1OC 1866340811 NMUKWQYJNUKAAG-IDTSFGKNSA-N 404.372 -1.880 5 10 HABE Cc1ccc(C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN)cc1[N+](=O)[O-] 1866325954 XSFLLHVTNLORDM-UHFFFAOYSA-N 409.355 -1.852 5 10 HABE 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1866357477 QBBNIDRCXDYXNE-UHFFFAOYSA-N 411.327 -2.455 5 10 HABE Cc1c([N+](=O)[O-])cc(C(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1[N+](=O)[O-] 1866361095 QTSFDEVTAROASG-XUXIUFHCSA-N 403.344 -1.681 5 10 HABE CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 1866340836 OKEHKTPOKAALPW-VVLHAWIVSA-N 413.427 -1.297 5 10 HABE NCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)C(=O)Cc1cccc([N+](=O)[O-])c1 1866364860 HMFVBKWFYYRXFZ-UHFFFAOYSA-N 409.355 -2.232 5 10 HABE O=C1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CCN1 12802605 FYXQCYDTOUWKJG-UHFFFAOYSA-N 411.440 -1.141 5 10 HABE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)Cc1cccc([N+](=O)[O-])c1 1866365222 RYVXLUFIWQSHBY-UHFFFAOYSA-N 409.355 -2.232 5 10 HABE Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@@H](O)CO)c2cc1N(C)C 13522076 IGQLDUYTWDABFK-KCQAQPDRSA-N 405.411 -1.966 5 10 HABE biogenic CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H]([C@H](O)S(=O)(=O)O)[C@H](O)[C@@H]1O 888085357 QCUPHCUPLNIKFH-GMDXDWKASA-N 422.368 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HABE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCO)=C(N)O2 1865722174 LIDUUIAVMAMDIP-LLVKDONJSA-N 417.378 -1.205 5 10 HABE Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccc([N+](=O)[O-])cc1 146199107 GQLGFYRYRLBQDZ-XNIJJKJLSA-N 418.366 -1.257 5 10 HABE COc1ccc(N=c2[nH]c(N3CC(O)C3)nc(=NCCOCCO)[nH]2)cc1[N+](=O)[O-] 1871705411 ICCGBZSQWVPINT-UHFFFAOYSA-N 421.414 -1.023 5 10 HABE O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 102208096 CURNKPXYSFMDNI-JIWKUDGYSA-N 403.340 -2.124 5 10 HABE NCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 1866110921 KOTXPUHWLYHQJK-UHFFFAOYSA-N 400.779 -1.506 5 10 HABE Cc1c([N+](=O)[O-])cc(C(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)cc1[N+](=O)[O-] 1866361094 QTSFDEVTAROASG-XDQVBPFNSA-N 403.344 -1.681 5 10 HABE Cc1nn(C)c(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1[N+](=O)[O-] 512475308 RNEGISHIZVCNSJ-UHFFFAOYSA-N 402.433 -1.028 5 10 HABE O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 247297033 CURNKPXYSFMDNI-YHSBAUHPSA-N 403.340 -2.124 5 10 HABE in-vitro Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NCCO)=C(N)O2 1865722388 PYRVOOCNKLQURG-LLVKDONJSA-N 417.378 -1.205 5 10 HABE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)C=Cc1cccc([N+](=O)[O-])c1 2322775514 MMLMSQSCPBPNHD-UHFFFAOYSA-N 421.366 -1.761 5 10 HABE Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)CO)c2cc1N(C)C 13522086 IGQLDUYTWDABFK-YDHLFZDLSA-N 405.411 -1.966 5 10 HABE biogenic O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c1c[nH]c2c(ccc3cccnc32)c1=O 1866433832 ZFEPSORRERBQRY-JJCZNNITSA-N 401.375 -1.394 5 10 HABE O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 1866026435 UKWZTZGBAIQHTB-IXHMRHTESA-N 411.323 -2.893 5 10 HABE Cc1c(C(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)cc([N+](=O)[O-])cc1[N+](=O)[O-] 1866344538 RJVMDRSIMBXIOJ-CRWXNKLISA-N 403.344 -1.681 5 10 HABE Cc1c([N+](=O)[O-])cc(C(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)cc1[N+](=O)[O-] 1866361092 QTSFDEVTAROASG-CRWXNKLISA-N 403.344 -1.681 5 10 HABE CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)c1c[nH]c2c(ccc3cccnc32)c1=O 1866432619 YLRPSYNAVCSNIZ-LSOMNZGLSA-N 417.418 -1.416 5 10 HABE CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COS(=O)(=O)O)[C@@H](O)[C@H]1O 616588559 UGJNMWVITHXKNR-PDWCTOEPSA-N 422.368 -1.256 5 10 HABE O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 438832406 MBDBDXSQUYFQGE-AWEZNQCLSA-N 404.449 -1.653 5 10 HABE O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1866024260 TWEMKRMFBRSPJK-ZAFRWZTRSA-N 411.323 -2.893 5 10 HABE NCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 1866120109 VUMDDFWITPWIGZ-UHFFFAOYSA-N 423.411 -1.550 5 10 HABE O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1c[nH]c2c(ccc3cccnc32)c1=O 1866433835 ZFEPSORRERBQRY-ZUEGTKKESA-N 401.375 -1.394 5 10 HABE COC(=O)CNC(=O)CCNC(=O)[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])c(C)c1 1867876085 XIXRABKRVIKIRX-GFCCVEGCSA-N 410.383 -1.211 5 10 HABE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NCCO)=C(N)O2 1865722389 PYRVOOCNKLQURG-NSHDSACASA-N 417.378 -1.205 5 10 HABE COc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCO)[nH]2)cc1[N+](=O)[O-] 1871708716 YZOZWQQGJYZUJD-UHFFFAOYSA-N 409.403 -1.429 5 10 HABE O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1ccc(=O)[nH]n1 169842298 DIQDTSROYAZGEP-UHFFFAOYSA-N 414.334 -1.180 5 10 HABE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCO)=C(N)O2 1865721862 DDNFZSJTGUZVNE-LLVKDONJSA-N 417.378 -1.205 5 10 HABE O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1866020543 LRVVTTBXQQDOEB-RUCLQGLUSA-N 413.383 -2.039 5 10 HABE O=[N+]([O-])c1cccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCO)[nH]2)c1 1871521299 FNYVPIQJYNPBOU-UHFFFAOYSA-N 404.431 -1.114 5 10 HABE CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 1866340834 OKEHKTPOKAALPW-LUKYLMHMSA-N 413.427 -1.297 5 10 HABE NCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 1866335713 LWIVIVZRTKVYDN-ZZXKWVIFSA-N 421.366 -1.761 5 10 HABE CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867789587 RCKJHFGZPXJQBY-DGCLKSJQSA-N 423.426 -1.227 5 10 HABE CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867789586 RCKJHFGZPXJQBY-AAEUAGOBSA-N 423.426 -1.227 5 10 HABE Cc1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1[N+](=O)[O-] 1865966628 AKULESNYDJJMQM-UHFFFAOYSA-N 409.355 -1.934 5 10 HABE O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 247297019 CURNKPXYSFMDNI-XXQNWVNBSA-N 403.340 -2.124 5 10 HABE in-vitro O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc([N+](=O)[O-])c(O)c1 1866092165 NTFMJINVHZMTRI-UHFFFAOYSA-N 411.327 -2.537 5 10 HABE CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)c1c[nH]c2c(ccc3cccnc32)c1=O 1866432618 YLRPSYNAVCSNIZ-KODHJQJWSA-N 417.418 -1.416 5 10 HABE O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1O 1866176796 QFDLABGKKLJKTD-UHFFFAOYSA-N 411.327 -2.537 5 10 HABE O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 247297028 CURNKPXYSFMDNI-XZGPPIQNSA-N 403.340 -2.124 5 10 HABE in-vitro CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 1866340837 OKEHKTPOKAALPW-YVSFHVDLSA-N 413.427 -1.297 5 10 HABE NCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1866110861 HCEDZMUGUICETD-UHFFFAOYSA-N 411.331 -2.251 5 10 HABE O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1866020541 LRVVTTBXQQDOEB-HNLJFRNMSA-N 413.383 -2.039 5 10 HABE O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c1c[nH]c2c(ccc3cccnc32)c1=O 1866433833 ZFEPSORRERBQRY-LYZBZZLQSA-N 401.375 -1.394 5 10 HABE CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 1866340835 OKEHKTPOKAALPW-QAETUUGQSA-N 413.427 -1.297 5 10 HABE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 1866311220 MMLMSQSCPBPNHD-SNAWJCMRSA-N 421.366 -1.761 5 10 HABE COc1ccc([N+](=O)[O-])c(C(=O)NCCNC(=S)NCC(=O)NCC(=O)O)c1 585861047 MYSFUEQCCVOSPB-UHFFFAOYSA-N 413.412 -1.002 5 10 HABE O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1c[nH]c2c(ccc3cccnc32)c1=O 1866433834 ZFEPSORRERBQRY-OEBAUGIZSA-N 401.375 -1.394 5 10 HABE CN1CCN(C(=O)CN2CCC(N(C)C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)CC1 609267004 RPHJJCPPDWYFNI-UHFFFAOYSA-N 408.463 -1.117 5 10 HABE NCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)C(=O)c1ccc([N+](=O)[O-])c(O)c1 1866357374 GZCNXEQOZKCPOU-UHFFFAOYSA-N 411.327 -2.455 5 10 HABE NCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 1866111105 SNZTWWXJSYYPKJ-UHFFFAOYSA-N 400.779 -1.506 5 10 HABE Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1N(C)C 13518574 IGQLDUYTWDABFK-VNHYZAJKSA-N 405.411 -1.966 5 10 HABE in-vitro O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1866024259 TWEMKRMFBRSPJK-VWMUIYSKSA-N 411.323 -2.893 5 10 HABE O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O 247297007 CURNKPXYSFMDNI-FDHWPHKLSA-N 403.340 -2.124 5 10 HABE in-vitro Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1C 253537589 RPADDAUXKBBASM-NEBZKDRISA-N 406.395 -1.950 5 10 HABE O=[N+]([O-])c1cccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCOCCO)[nH]2)c1 1871520894 PQUALYQCFFGSBS-UHFFFAOYSA-N 423.430 -1.421 5 10 HABE CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)c1cc(O)c2ccc3cccnc3c2n1 1866513401 ZGZALBDSAWCIGC-STEAMIEHSA-N 417.418 -1.004 5 10 HABE O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 1866024257 TWEMKRMFBRSPJK-DSERSLQPSA-N 411.323 -2.893 5 10 HABE Cc1cc(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)ccc1[N+](=O)[O-] 1866067407 HWSXZVSJROQXLH-UHFFFAOYSA-N 409.355 -1.934 5 10 HABE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1O 1866377075 XPRIXTLBHCSFEX-UHFFFAOYSA-N 411.327 -2.455 5 10 HABE Cc1c([N+](=O)[O-])cc(C(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1[N+](=O)[O-] 1866361093 QTSFDEVTAROASG-RFQIPJPRSA-N 403.344 -1.681 5 10 HABE NCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-] 1866329595 XXDCJJNFKXZYFZ-UHFFFAOYSA-N 409.355 -2.232 5 10 HABE O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1866026437 UKWZTZGBAIQHTB-TUJLLHNGSA-N 411.323 -2.893 5 10 HABE O=C(CCn1cc([N+](=O)[O-])cn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 508823612 WLFBJWSJWMKJGX-UHFFFAOYSA-N 402.433 -1.097 5 10 HABE O=C(O)CN(C(=O)C(=O)Cc1ccccc1[N+](=O)[O-])[C@H]1CS(=O)(=O)C[C@@H]1O 1866349483 XQTCJXSXNFCHII-AAEUAGOBSA-N 400.365 -1.223 5 10 HABE O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(O)c([N+](=O)[O-])c1 1866091250 WOJWZNKZJGQEBF-UHFFFAOYSA-N 411.327 -2.537 5 10 HABE O=c1ccc([N+](=O)[O-])cn1CCN1CCN(S(=O)(=O)N2CCOCC2)CC1 534136071 TYJCVLWWERJJGE-UHFFFAOYSA-N 401.445 -1.049 5 10 HABE NCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1O 1866376747 LRLFGDLOHGCFQC-UHFFFAOYSA-N 411.327 -2.455 5 10 HABE CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)c1cc(O)c2ccc3cccnc3c2n1 1866513398 ZGZALBDSAWCIGC-LNMJFAINSA-N 417.418 -1.004 5 10 HABE O=[N+]([O-])c1cnn(C[C@H](O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 438832409 MBDBDXSQUYFQGE-CQSZACIVSA-N 404.449 -1.653 5 10 HABE O=C(O)CN(C(=O)C(=O)Cc1ccccc1[N+](=O)[O-])[C@@H]1CS(=O)(=O)C[C@@H]1O 1866349486 XQTCJXSXNFCHII-YPMHNXCESA-N 400.365 -1.223 5 10 HABE NCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-] 1866329439 MUNOCDFUUVEPAQ-UHFFFAOYSA-N 409.355 -2.232 5 10 HABE NC(=O)CC[C@@H](NC(=O)C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1)C(=O)O 1860754743 AKVSUIUWPFSWAU-LLVKDONJSA-N 408.371 -1.527 5 10 HABE CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)c1c[nH]c2c(ccc3cccnc32)c1=O 1866432617 YLRPSYNAVCSNIZ-FTUNRGFVSA-N 417.418 -1.416 5 10 HABE CN1CCN(S(=O)(=O)N2CCN(C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)CC1 513529207 UQINLEYLXBUNSF-UHFFFAOYSA-N 402.437 -2.177 5 10 HABE Cc1nc([N+](=O)[O-])cn1CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 65842977 UVFKDPBRFQNRSP-UHFFFAOYSA-N 402.433 -1.179 5 10 HABE CNC(=O)[C@@H]1CN(c2nc(N3CCO[C@@H](C(=O)NC)C3)c([N+](=O)[O-])s2)CCO1 1320085223 UHTVJONPENJYAA-ZJUUUORDSA-N 414.444 -1.046 5 10 HABE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCO)=C(N)O2 1865722175 LIDUUIAVMAMDIP-NSHDSACASA-N 417.378 -1.205 5 10 HABE Cc1c(C(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)cc([N+](=O)[O-])cc1[N+](=O)[O-] 1866344540 RJVMDRSIMBXIOJ-XDQVBPFNSA-N 403.344 -1.681 5 10 HABE