smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(N2CCN(C[C@@H](O)CN3CCn4c(CO)nnc4C3)CC2)cc1 754063065 IKTOHFBVVYPSJG-QGZVFWFLSA-N 402.499 -0.222 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCC(=O)N3C)CC2)cc1 1165636901 CMPQVLJGCINZLW-QGZVFWFLSA-N 424.523 -0.116 10 10 HBCE CNC(=O)CNC(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1478934688 KNHFEZFQLJJFIJ-UHFFFAOYSA-N 413.500 -0.808 10 10 HBCE CN(C)CCN1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1=O 1659263959 ASEIEMGQINDWRP-UHFFFAOYSA-N 421.517 -0.016 10 10 HBCE OC[C@]1(O)CO[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H]1O 86043971 OZEIRJMOKXRLCR-ZMHJYQQXSA-N 422.386 -0.340 10 10 HBCE biogenic COc1ccc(N2CCN(C(=O)/C=C\C(=O)N(C)CCS(N)(=O)=O)CC2)cc1 1471682802 QSWKLBQETYQSJL-FPLPWBNLSA-N 410.496 -0.353 10 10 HBCE CC(=O)NCCC(=O)N1C[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1 1615257946 IRESLIHSUAXBHD-ROUUACIJSA-N 402.495 -0.250 10 10 HBCE Oc1ccc([C@@H]2Oc3cc(O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3C[C@H]2O)cc1O 1076447987 UQKKDJWFQBNZBJ-WOHUTOPTSA-N 422.386 -0.342 10 10 HBCE COc1ccc(N(C)CCN(C)C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)cc1 1640772288 XWOMHHYGAZGVDF-UHFFFAOYSA-N 423.495 -0.005 10 10 HBCE CC1(C)C(=O)NC(=O)N1CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 746136404 QJDUBYKHOOIAJO-UHFFFAOYSA-N 408.480 -0.132 10 10 HBCE O=C1CN(CCNC(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCN1 1469753642 OWCJTMKKYPRCII-UHFFFAOYSA-N 409.512 -0.848 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CC(=O)N(C)C3)CC2)cc1 1586837429 ZHPSYYLSYMDRLP-HNNXBMFYSA-N 424.523 -0.259 10 10 HBCE CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@]1(OC)CCS(=O)(=O)C1 1153663460 KUSPEENYTUVHCK-YVEFUNNKSA-N 401.437 -0.108 10 10 HBCE CS(=O)(=O)CC1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)COC1 1165915211 CHGPQRIOODUBIC-UHFFFAOYSA-N 416.521 -0.401 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CC[C@H]4OCC(=O)N[C@@H]4C3)CC2)cc1 1170905202 MUEMRYHKGRTDTE-DFQSSKMNSA-N 404.511 -0.233 10 10 HBCE Cc1nnc(N2CCN3C(=O)C(=O)NC[C@@H]3C2)n1Cc1ccc(N(C)C)c(F)c1 1304859608 CZTPGQOEPSHHIJ-CQSZACIVSA-N 401.446 -0.013 10 10 HBCE CC(=O)NCCC(=O)N1C[C@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1 1615257945 IRESLIHSUAXBHD-MSOLQXFVSA-N 402.495 -0.250 10 10 HBCE CN1CCN(c2ccc(CNC(=O)NC[C@@]34COCCN3C(=O)COC4)cc2)CC1 1683459783 JEHOCLMEXTXHAE-NRFANRHFSA-N 417.510 -0.135 10 10 HBCE COC(=O)CN(CC(=O)NCc1ccc(N2CCOCC2)c(F)c1)CC(=O)OC 1191951535 ZKEJQADIDLSBDV-UHFFFAOYSA-N 411.430 -0.074 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC[C@](O)(C(N)=O)C3)CC2)cc1 803161408 GNNUOEZMLNRLTR-ROUKRRSUSA-N 402.451 -0.651 10 10 HBCE CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C1(CS(C)(=O)=O)COC1 1633472769 GMYHPQURQZWSIS-LBPRGKRZSA-N 401.437 -0.251 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN[C@](C)(Cn3cccn3)C(N)=O)CC2)cc1 1460928157 GLHDJMYEYSJMCR-WIYYLYMNSA-N 416.526 -0.092 10 10 HBCE O=C1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C2(CN1)COC2 1655444584 AKXUPMRRARXUKS-UHFFFAOYSA-N 406.458 -0.131 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)CN3CCS(=O)(=O)CC3)cc2)CC1 1537839434 MPSJHHAHKQYHJM-UHFFFAOYSA-N 408.524 -0.265 10 10 HBCE COc1ccc(N2CC[C@H](NC(=O)CCn3cc(C(N)=O)c(O)nc3=O)C2)cc1 1300634453 URVNRZSJZAFVOU-LBPRGKRZSA-N 401.423 -0.158 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3C[C@H]4C(=O)NC(=O)[C@H]4C3)CC2)cc1 1468246465 DSXFRHHEPXNPJG-UGZFAFSNSA-N 412.446 -0.369 10 10 HBCE O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](Oc2coccc2=O)[C@H](O)[C@@H](O)[C@H]1O 1083040777 VWXVIPRLVTVAQW-QRLANLBVSA-N 422.342 -0.549 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@@H]3CCC(=O)NC3=O)CC2)cc1 1116493003 XPEHBTFDLWOOGB-HLRDLLSLSA-N 400.435 -0.179 10 10 HBCE NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCCN(S(N)(=O)=O)C3)cc2)C1 1543378361 PNPLMGRMHXOACQ-CVEARBPZSA-N 423.539 -0.080 10 10 HBCE Cn1cc(S(=O)(=O)NCC(=O)NCc2ccc(N3CCC(O)CC3)cc2)cn1 1167762147 HZNXYKCJWJWKIX-UHFFFAOYSA-N 407.496 -0.024 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CN3CCCC3=O)CC2)cc1 1531318424 UGRQHJRPZPSSCI-UHFFFAOYSA-N 424.523 -0.114 10 10 HBCE NS(=O)(=O)C[C@H]1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 1648500862 UPOIMIVEAMPOQQ-HNNXBMFYSA-N 414.503 -0.111 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(N)(=O)=O)C3)cc2)CC1 1178038778 HEDQLOFWXLCWTE-INIZCTEOSA-N 423.539 -0.080 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCC[C@]4(C3)NC(=O)NC4=O)CC2)cc1 789377018 BKHXBJOVMQUHBB-LAUBAEHRSA-N 417.510 -0.148 10 10 HBCE O=C(NCCN1CCNC1=S)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1230799668 UHXGXVBPCKVMNE-UHFFFAOYSA-N 411.553 -0.089 10 10 HBCE CC(=O)N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccc(N(C)C)cc3)[C@H]2O)CC1 1616152459 NWKJXXNHUKXBHN-IFLJBQAJSA-N 404.511 -0.141 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CN(C)C(C)=O)CC2)cc1 1146356077 ZBKMVYTVGOKCFI-UHFFFAOYSA-N 412.512 -0.259 10 10 HBCE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@@H]3O 6019154 CGVVIRBOJFDFBH-FPQVQZPGSA-N 416.382 -0.054 10 10 HBCE in-man COC(=O)NCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1632291261 LMKOHWFTLNZVJS-UHFFFAOYSA-N 414.484 -0.381 10 10 HBCE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O 6019152 CGVVIRBOJFDFBH-ANFZBRINSA-N 416.382 -0.054 10 10 HBCE in-man CS(=O)(=O)CCS(=O)(=O)c1ccccc1C(=O)N1CCS(=O)(=O)CC1 1443158800 WPOXCTMMXCRHMI-UHFFFAOYSA-N 409.507 -0.625 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ncn(C)n3)CC2)cc1 1616832279 IEIQKXYTYMMWCV-UHFFFAOYSA-N 408.484 -0.295 10 10 HBCE CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(N)(=O)=O)C3)cc2)CC1 1154270638 AMCZACZKVWTYPY-QGZVFWFLSA-N 423.539 -0.113 10 10 HBCE COC1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CS(=O)(=O)C1 1461460877 LSYCVMPFQCRNMA-UHFFFAOYSA-N 402.494 -0.649 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CCC[C@]4(C3)NC(=O)NC4=O)CC2)cc1 789377014 BKHXBJOVMQUHBB-DYESRHJHSA-N 417.510 -0.148 10 10 HBCE C[C@H](CCn1cnc2c1c(=O)n(C)c(=O)n2C)NC[C@@H](O)c1ccc(O)c(O)c1 33829345 CJEOBARKFDOSRV-IAQYHMDHSA-N 403.439 -0.053 10 10 HBCE CC(=O)OC[C@H]1O[C@](N=[N+]=[N-])(C(N)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 616586159 MFQSHUZKGGRDHD-JYKNGBAOSA-N 416.343 -0.765 10 10 HBCE CN(CC(=O)N1CCOCC1)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1687004156 ACTGXXHJCNQPKB-UHFFFAOYSA-N 424.523 -0.078 10 10 HBCE NC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(N)=O)C2=O)SC1=S 103692451 PCTYEUWJBNTICH-BQYQJAHWSA-N 404.520 -0.331 10 10 HBCE CNC(=O)NC[C@@H]1CN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CCO1 1460450954 NIOKMDRXIMGSTA-UYAOXDASSA-N 421.542 -0.192 10 10 HBCE C[C@@H](CCn1cnc2c1c(=O)n(C)c(=O)n2C)NC[C@@H](O)c1ccc(O)c(O)c1 33829344 CJEOBARKFDOSRV-XHDPSFHLSA-N 403.439 -0.053 10 10 HBCE NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3cnn(C[C@@H](O)CO)c3)cc2)C1 1630738575 RIFCNIGQWMLSBF-MAUKXSAKSA-N 401.467 -0.132 10 10 HBCE Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O 253479440 QKPDYSSHOSPOKH-XBEDJBFXSA-N 416.382 -0.345 10 10 HBCE biogenic,in-vitro COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[C@@H]3CCC(=O)N3)CC2)cc1 1165639150 PFHPNYRYFYIRGL-HNNXBMFYSA-N 424.523 -0.068 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)O[C@H]3CNOC3)CC2)cc1 1470728623 BAJWJGKOOGAEJY-INIZCTEOSA-N 414.484 -0.223 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCNC(=O)C3)CC2)cc1 1583892662 ZRGCVPHUKLQKQK-HNNXBMFYSA-N 424.523 -0.211 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CCn3ccnn3)CC2)cc1 1531667144 XBLWRZOADRIOSQ-UHFFFAOYSA-N 422.511 -0.055 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CC[C@@H]3C(N)=O)CC2)cc1 1300445615 ZEIWIPMWCDBCMC-IRXDYDNUSA-N 424.523 -0.225 10 10 HBCE CS(=O)(=O)N1CCN(CC(=O)NCc2ccc(N3CCC(O)CC3)cc2)CC1 1633789700 OLTYTSPMZIQMEO-UHFFFAOYSA-N 410.540 -0.159 10 10 HBCE CN(C)c1ccc(CNC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)cc1 28729420 PYGIROHJDXSWDK-UHFFFAOYSA-N 403.527 -0.155 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cn3nccc3N)CC2)cc1 1640016895 JARNBNADPJWETM-UHFFFAOYSA-N 422.511 -0.258 10 10 HBCE NS(=O)(=O)[C@H]1CCN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1 1687006087 DWYWYYZUVHJMDG-HNNXBMFYSA-N 416.525 -0.506 10 10 HBCE NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3cnn(C[C@H](O)CO)c3)cc2)C1 1630738576 RIFCNIGQWMLSBF-QAPCUYQASA-N 401.467 -0.132 10 10 HBCE C[C@@H]1C(=O)N(C)S(=O)(=O)N1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 1656489073 KOUSDVQANBBKME-GFCCVEGCSA-N 414.459 -0.314 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCC(=O)N3)CC2)cc1 1583892211 SMTSAGICXIKPNQ-MRXNPFEDSA-N 410.496 -0.458 10 10 HBCE C[C@@H](NC(=O)Cn1cnnn1)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 1147951437 DLZPCVJULGRWAP-GFCCVEGCSA-N 405.434 -0.406 10 10 HBCE COc1ccc(C(=O)NC2=S=C(C(=O)NC[C@H](O)CS(C)(=O)=O)C=C2)cc1 1456613698 SBZQDMIYHMNWTM-LBPRGKRZSA-N 412.489 -0.448 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3C[C@@H](CO)[C@@H](CO)C3)CC2)cc1 1643098333 LWXSZLFGUFESJG-BORUEMGLSA-N 403.479 -0.041 10 10 HBCE COC[C@H](OC)C(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1531318497 VLXACFUZLFWGIW-KRWDZBQOSA-N 415.512 -0.075 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3C[C@H]3C(N)=O)CC2)cc1 1644651901 DFCZMKLLBSIVTE-CVEARBPZSA-N 410.496 -0.615 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N[C@H](C)CO)CC2)cc1 1470728644 BGBOHFCSDZBVFJ-CQSZACIVSA-N 400.501 -0.173 10 10 HBCE CC(C)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1 1865720934 XXHJCYRZNAPEJG-CYBMUJFWSA-N 416.434 -0.038 10 10 HBCE CCN1CCN(c2ccc(CNC(=O)CNS(=O)(=O)N(C)C)cc2F)CC1 1464945893 OYXNOKBMHQSFPD-UHFFFAOYSA-N 401.508 -0.020 10 10 HBCE Cn1nnc(=NC(=S)NC(=O)C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)[nH]1 2313785241 JDIYCDZADXGUGS-UHFFFAOYSA-N 418.439 -0.097 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H](C)NC(C)=O)CC2)cc1 1586836821 SACNVGVQJRRJCX-AWEZNQCLSA-N 412.512 -0.212 10 10 HBCE NC(=O)CN1CCN(C(=O)NCc2cc(F)c(N3CCOCC3)c(F)c2)CC1=O 1229781370 MVEVFKFVUXETIT-UHFFFAOYSA-N 411.409 -0.360 10 10 HBCE CNC(=O)[C@@H]1CN(C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)CCO1 781800140 CVESMETZESUYCJ-SFHVURJKSA-N 405.499 -0.026 10 10 HBCE O=C(CN1CCN(C(=O)c2c(F)ccc(O)c2O)CC1)N[C@@H]1CCS(=O)(=O)C1 1654340671 DWCXWJYTLHRVSZ-LLVKDONJSA-N 415.443 -0.702 10 10 HBCE CN1CCN(C(=O)CN(C)CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 1655211678 KVOYEQOKEDRHOG-UHFFFAOYSA-N 421.517 -0.016 10 10 HBCE O=C(CN1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1)N[C@@H]1CCS(=O)(=O)C1 1136950658 MRBPGOBDZAABCL-CQSZACIVSA-N 411.480 -0.912 10 10 HBCE CN1C(=O)[C@@H]2CN(C(=O)NCc3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H]2C1=O 1682583120 UVXSTHGQNNIDCQ-IYBDPMFKSA-N 420.491 -0.322 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N3CC[C@H]3CO)CC2)cc1 1312976048 HYACGUANXIHUCD-INIZCTEOSA-N 412.512 -0.077 10 10 HBCE C[C@H]1CN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2F)C[C@H](C)O1 1516813084 HNFXBHZHUDLWOM-HUBLWGQQSA-N 413.471 -0.031 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H](O)C(C)(C)O)CC2)cc1 1146355985 VFNDEBBNHFVBQL-INIZCTEOSA-N 415.512 -0.605 10 10 HBCE O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)C(=O)N1CCN2CCOC[C@H]2C1 789842229 CAUUBADDVJEHKR-MRXNPFEDSA-N 420.485 -0.054 10 10 HBCE CNC(=O)NC[C@@H]1CN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CCO1 1174652379 KBEYRWIHKLCDPH-MRXNPFEDSA-N 423.489 -0.092 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N[C@H]3C[C@@H](O)C3)CC2)cc1 1565034594 QUNXDGODRWWRJI-FZNQNYSPSA-N 412.512 -0.031 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CCN4CCOC[C@]4(CO)C3)CC2)cc1 1654915765 QDQKMXRTEQWGLC-IFMALSPDSA-N 420.554 -0.443 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CC[C@@H](CS(N)(=O)=O)C3)CC2)cc1 1460883415 QZNHHIKSEAPNLD-SJLPKXTDSA-N 412.556 -0.212 10 10 HBCE CC(=O)OC[C@@H]1O[C@](N=[N+]=[N-])(C(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1083803660 MFQSHUZKGGRDHD-KBRXKUPHSA-N 416.343 -0.765 10 10 HBCE C[C@H](CCn1cnc2c1c(=O)n(C)c(=O)n2C)NC[C@H](O)c1ccc(O)c(O)c1 33829343 CJEOBARKFDOSRV-ABAIWWIYSA-N 403.439 -0.053 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC(=O)N(C)C(=O)C3)CC2)cc1 1448441562 UJJCZIYGQXVBTB-BQYQJAHWSA-N 400.435 -0.273 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)N1CCN2C(=O)NC[C@@H]2C1 1682582734 HFBYDJHFZUMSSY-MRXNPFEDSA-N 407.496 -0.160 10 10 HBCE O=C1COc2cc([N+](=O)[O-])c(N3CCN(CC(=O)N4CCOCC4)CC3)cc2N1 757509557 WYBQZTODMQACLP-UHFFFAOYSA-N 405.411 -0.094 10 10 HBCE CC(=O)OC[C@@H]1O[C@](N=[N+]=[N-])(C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1083803658 MFQSHUZKGGRDHD-ARUSPNSKSA-N 416.343 -0.765 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cn3cncn3)CC2)cc1 1527886232 WKBMCNGPDRLRJH-UHFFFAOYSA-N 408.484 -0.445 10 10 HBCE O=C(CN1CCn2c(CO)nnc2C1)NCc1ccc(N2CCOCC2)c(F)c1 1653704681 HVEBWSIYXBSEQS-UHFFFAOYSA-N 404.446 -0.122 10 10 HBCE C[C@H]1CN(c2ccc(CNC(=O)CN3C[C@H](O)C[C@H]3C(N)=O)cc2F)C[C@@H](C)O1 1647756822 DLQLYLLUHBTMNA-OSDKZWGASA-N 408.474 -0.024 10 10 HBCE COC(=O)[C@](C)(O)CNC(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 1632498238 XHKXLPMHWMMDCC-NDDJGDGRSA-N 405.451 -0.060 10 10 HBCE O=C1NC(=O)N2CCN(C(=O)NCc3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@H]12 1470752729 JTRQLMCAJMREEO-OAHLLOKOSA-N 421.479 -0.633 10 10 HBCE O=C1c2ccccc2C(=O)c2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O 30725468 LPUCQUKLBVSNAF-UJXPUUNTSA-N 402.355 -0.654 10 10 HBCE in-vitro COc1ccc(N2CCN(CCNC(=O)Cn3ccc(=O)n(C)c3=O)CC2)cc1 742919406 IELNMHWLLKXJQT-UHFFFAOYSA-N 401.467 -0.506 10 10 HBCE COc1ccc(N2CC[C@@H](NC(=O)N3CCN(C(=O)Cn4cnnn4)CC3)C2)cc1 1478957730 RUVBBYVPRMCARU-OAHLLOKOSA-N 414.470 -0.186 10 10 HBCE OC[C@]1(O)CO[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@H]1O 238732129 OZEIRJMOKXRLCR-FKICDVMDSA-N 422.386 -0.340 10 10 HBCE biogenic COC(=O)[C@H]1CN(C)C(=O)CN1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 1198429928 PFGOAMBHNZJDIC-PKOBYXMFSA-N 420.510 -0.506 10 10 HBCE COC[C@H](NC(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1)c1nn[nH]n1 1644689383 SAYBPUHPIQXJND-WAVCKPEOSA-N 415.454 -0.083 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)NC[C@@H](O)Cn3ccnn3)cc2)CC1 1313304258 HAGKNYCLOWHVFH-QGZVFWFLSA-N 401.471 -0.160 10 10 HBCE CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O 809860226 IKIYZMHSJKOREZ-YVMONPNESA-N 418.475 -0.063 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)CN(C)S(=O)(=O)N(C)C)CC2)cc1 1442474912 RJMWLSDDGHDFKL-UHFFFAOYSA-N 413.544 -0.328 10 10 HBCE CN(C)S(=O)(=O)N(C)CC(=O)NCc1ccc(N2CCC(C(N)=O)CC2)cc1 1471911976 IMQKAZXMWUHWLG-UHFFFAOYSA-N 411.528 -0.257 10 10 HBCE CCOC(=O)CN(Cc1ccccc1O)C(=O)CNS(=O)(=O)c1cnn(C)c1 1643246003 ZKIZNCUDSLSTBD-UHFFFAOYSA-N 410.452 -0.004 10 10 HBCE CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1 1865718190 IRDSHJKCKKNCER-GFCCVEGCSA-N 402.407 -0.284 10 10 HBCE CCN1CCN(c2ccc(CNC(=O)[C@H](C)NC(=O)Cn3cnnn3)cc2F)CC1 1293090623 XOCOYCFYBVVYEO-AWEZNQCLSA-N 418.477 -0.225 10 10 HBCE O=C(COC(=O)C[C@@H]1NC(=O)NC1=O)NCc1ccc(N2CCOCC2)c(F)c1 751576397 MSKNZDODAPQYOD-ZDUSSCGKSA-N 408.386 -0.580 10 10 HBCE O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](Oc2coccc2=O)[C@H](O)[C@H](O)[C@@H]1O 1083040776 VWXVIPRLVTVAQW-PIYZTMDQSA-N 422.342 -0.549 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCC[C@@H]3CS(N)(=O)=O)CC2)cc1 754063970 DPXPUTBROXZFNH-MSOLQXFVSA-N 412.556 -0.069 10 10 HBCE COc1ccc(N2CC[C@H](NC(=O)N3CCN(C(=O)Cn4cnnn4)CC3)C2)cc1 1478957729 RUVBBYVPRMCARU-HNNXBMFYSA-N 414.470 -0.186 10 10 HBCE NS(=O)(=O)C1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1 1636796336 CXGIOPWZFNSXCX-UHFFFAOYSA-N 402.498 -0.896 10 10 HBCE CN(C)c1ccc([C@@H](CNC(=O)N2CCN3[C@H](CNS3(=O)=O)C2)N(C)C)cc1 1676653646 SZEPZHSHIWPLTJ-IAGOWNOFSA-N 410.544 -0.101 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3(C(N)=O)CC3)CC2)cc1 1640016625 GBLBQLQQYKQJLM-UHFFFAOYSA-N 410.496 -0.471 10 10 HBCE CCOC(=O)CNC(=O)[C@H]1COCCN1CC(=O)NCc1ccc(N(C)C)cc1 1473343506 NPHNCPPDQRHFKL-QGZVFWFLSA-N 406.483 -0.251 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N[C@H]3C[C@H](O)C3)CC2)cc1 1312977755 QUNXDGODRWWRJI-KOMQPUFPSA-N 412.512 -0.031 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CN(C(C)=O)C3)CC2)cc1 1586836830 SBKATYRQPLGEBA-UHFFFAOYSA-N 424.523 -0.259 10 10 HBCE CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NCCOCCS(N)(=O)=O 1470441446 PZQPTUJOUIWTNK-UHFFFAOYSA-N 400.501 -0.030 10 10 HBCE CC[S@@](=O)CCNC(=O)C(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 793733621 NDYDWIPEZATYEN-OHZJNBGDSA-N 408.524 -0.111 10 10 HBCE COc1ccc(N2CCN(C(=O)CCn3cc(C(N)=O)c(O)nc3=O)CC2)cc1 1150071667 WNDOIVABRHDDCM-UHFFFAOYSA-N 401.423 -0.205 10 10 HBCE CC1(C)NC(=O)N(CC(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1=O 920739499 MBLBGSKGGUTNQG-UHFFFAOYSA-N 408.480 -0.132 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@]3(O)CCOC3)CC2)cc1 1628748458 YKEMPXQNMZJLCH-SFHVURJKSA-N 413.496 -0.585 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)c3cnn(C[C@H](O)CO)c3)CC2)cc1 1292283054 TVVCLPXGSAMBJY-SFHVURJKSA-N 403.483 -0.203 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3C[C@H]4C(=O)N(C)C(=O)[C@H]4C3)CC2)cc1 1648061706 WZZZMTRECGTWCZ-YTQUADARSA-N 402.495 -0.275 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c12 169294744 AEDDIBAIWPIIBD-NAJMGNSSSA-N 422.342 -0.717 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12 2080148419 LNQNTPRNRGAPJI-NTDXCCSUSA-N 422.342 -0.758 10 10 HBCE CN(C)c1ccc([C@@H](CNC(=O)CCn2cc(C(N)=O)c(O)nc2=O)N(C)C)cc1 1648478071 OWBVNUKXNSISRC-MRXNPFEDSA-N 416.482 -0.077 10 10 HBCE Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O 263584341 QKPDYSSHOSPOKH-DPEQZQOSSA-N 416.382 -0.345 10 10 HBCE CC[S@](=O)CCNC(=O)C(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 793733618 NDYDWIPEZATYEN-HBIPHATFSA-N 408.524 -0.111 10 10 HBCE NS(=O)(=O)c1cnn(CC(=O)NCc2cc(F)c(N3CCOCC3)c(F)c2)c1 1638688432 RBZCSDRKMUNCRT-UHFFFAOYSA-N 415.422 -0.038 10 10 HBCE NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(N)(=O)=O)C3)cc2)C1 1543378367 PNPLMGRMHXOACQ-JKSUJKDBSA-N 423.539 -0.080 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@@H](C)S(N)(=O)=O)CC2)cc1 782036132 DEQKRNABWTVJPU-WBTMPAOCSA-N 410.496 -0.307 10 10 HBCE O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNC(CO)(CO)CO 2296441647 XRLFJIBCUYSQAD-UHFFFAOYSA-N 414.212 -0.779 10 10 HBCE CN(C)S(=O)(=O)N1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 812354930 OUMMOTAUFKPROX-UHFFFAOYSA-N 420.513 -0.282 10 10 HBCE C=CC(=O)N(C)CC(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1640979825 GFGPHKPXOJMZKU-UHFFFAOYSA-N 424.523 -0.092 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCN4CCOC[C@]4(CO)C3)CC2)cc1 1654915767 QDQKMXRTEQWGLC-RBBKRZOGSA-N 420.554 -0.443 10 10 HBCE CNS(=O)(=O)c1ccc2c(c1)N(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)CC2 741733274 LVPLVMKNSBFSOV-FNORWQNLSA-N 404.448 -0.405 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN[C@@](C)(Cn3cccn3)C(N)=O)CC2)cc1 1460928154 GLHDJMYEYSJMCR-RXVVDRJESA-N 416.526 -0.092 10 10 HBCE CC(=O)N1CCN(c2ccc(CNC(=O)c3cnn(C[C@@H](O)CO)c3)cc2)CC1 1556199596 PPMXWIRAUKXXEA-LJQANCHMSA-N 401.467 -0.165 10 10 HBCE O=C1NC(=S)NC(=O)C1=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1O 920980617 RQZQSDOWDBALSH-UHFFFAOYSA-N 412.449 -0.760 10 10 HBCE O=C(NCC(=O)N1CCOCC1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1231066445 BYAPEBPZLUZGSV-UHFFFAOYSA-N 410.496 -0.421 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC(NS(C)(=O)=O)C3)CC2)cc1 1167137908 PINMTNPTXWZWFA-FPLPWBNLSA-N 422.507 -0.340 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cnn(C)n3)CC2)cc1 1130659717 JXHQLUCYENUBGV-UHFFFAOYSA-N 408.484 -0.295 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCCNC3=O)CC2)cc1 1640016631 GSHOSSYCKSSPHR-QGZVFWFLSA-N 424.523 -0.211 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)N(CCO)CCOCCO 1252850076 AQJPUIRWTNQVLG-UHFFFAOYSA-N 415.512 -0.566 10 10 HBCE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)NC1CC1)=C(N)O2 1865718750 OBXDEYWCVUHJPJ-GFCCVEGCSA-N 400.391 -0.532 10 10 HBCE NC(=O)CCN1C(=O)C(=C2SC(=S)N(CCC(N)=O)C2=O)SC1=S 2297313690 PCTYEUWJBNTICH-UHFFFAOYSA-N 404.520 -0.331 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCCNC3=O)CC2)cc1 1640016630 GSHOSSYCKSSPHR-KRWDZBQOSA-N 424.523 -0.211 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@H]3CCC(=O)NC3=O)CC2)cc1 1116493004 XPEHBTFDLWOOGB-QWGSZXSUSA-N 400.435 -0.179 10 10 HBCE C[C@H]1CN(c2ccc(CNC(=O)CN3C[C@H](O)C[C@H]3C(N)=O)cc2F)C[C@H](C)O1 1647756823 DLQLYLLUHBTMNA-OVAAFMSASA-N 408.474 -0.024 10 10 HBCE CC(=O)N(C(=O)C(=O)N(CCN(C)C)[C@H]1CCS(=O)(=O)C1)c1ccc(N)cc1 170318731 OUISVMLNVOAOKB-INIZCTEOSA-N 410.496 -0.274 10 10 HBCE Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1C2=O 253480389 WMMOMSNMMDMSRB-XBEDJBFXSA-N 416.382 -0.345 10 10 HBCE biogenic NS(=O)(=O)C1(CNC(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1 1683734387 ISWZHRUBJRTHML-UHFFFAOYSA-N 416.525 -0.458 10 10 HBCE Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O 253479438 QKPDYSSHOSPOKH-BEJUIMMHSA-N 416.382 -0.345 10 10 HBCE in-vitro COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3COCCO3)CC2)cc1 1278549642 YMJNXMLIPVWBQF-KRWDZBQOSA-N 413.496 -0.321 10 10 HBCE CN(C)S(=O)(=O)NCCNC(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 1681318158 OOEQZEKGKPYLKO-UHFFFAOYSA-N 421.470 -0.003 10 10 HBCE C[C@@H](CNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1)S(N)(=O)=O 1478944976 LNQLZUFFYORCNU-LBPRGKRZSA-N 404.514 -0.602 10 10 HBCE O=C(CN1CCN(C(=O)c2c(F)ccc(O)c2O)CC1)N[C@H]1CCS(=O)(=O)C1 1654340672 DWCXWJYTLHRVSZ-NSHDSACASA-N 415.443 -0.702 10 10 HBCE CN1C(=O)CC[C@@H](NC(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1=O 1686853918 MEOJVLDQAPBUMM-OAHLLOKOSA-N 408.480 -0.132 10 10 HBCE CCN1CCN(C(=O)C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)CC1=O 803748578 AISCOMZEGZWPOS-UHFFFAOYSA-N 417.510 -0.376 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CC[C@H](NS(C)(=O)=O)C3)CC2)cc1 754042750 LKEFRACKERRTHT-FUHWJXTLSA-N 412.556 -0.198 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCC(=O)NCC34COC4)CC2)cc1 1175724255 KFZQWLKUWZPERU-SFHVURJKSA-N 404.511 -0.231 10 10 HBCE CC(=O)NC[C@H]1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCO1 1312984646 UCOMKUZMRXPXHD-SFHVURJKSA-N 424.523 -0.032 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3C[C@H](O)C[C@H]3C(N)=O)CC2)cc1 1300828120 DMJNDLDZASDQGO-TYGQBZDHSA-N 402.451 -0.653 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)N3CCN4C(=O)NC(=O)[C@H]4C3)cc2)CC1 1313305711 RQGSDGUFLBUVCY-MRXNPFEDSA-N 414.466 -0.166 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCNC3=O)CC2)cc1 1583892045 QAIHKBQHMUPWSA-INIZCTEOSA-N 410.496 -0.601 10 10 HBCE NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCCN(S(N)(=O)=O)C3)cc2)C1 1543378363 PNPLMGRMHXOACQ-HOTGVXAUSA-N 423.539 -0.080 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)NC[C@H](O)Cn1ccnn1 1683734916 RNNCYZJSVQBWIT-INIZCTEOSA-N 408.484 -0.627 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@@H](O)Cn3ccnn3)CC2)cc1 1161188630 PEBVRUQDSIRERZ-DKRLNXSXSA-N 414.466 -0.331 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[C@H]3CCC(=O)N3)CC2)cc1 1165639151 PFHPNYRYFYIRGL-OAHLLOKOSA-N 424.523 -0.068 10 10 HBCE CNC(=O)CN1CCCN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 1197960771 YEWAGEBLSGZAKQ-FQEVSTJZSA-N 419.570 -0.068 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cn(C)nn3)CC2)cc1 1437447674 AHECHWFGAYPBJY-UHFFFAOYSA-N 408.484 -0.295 10 10 HBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCO[C@@]3(CCS(=O)(=O)C3)C2)c1 1639950107 GHMPZRQDMZBFQV-HNNXBMFYSA-N 404.466 -0.207 10 10 HBCE OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)[C@H](O)[C@@H]1O 86043977 JRAAEKBJXQXXBZ-BGTOTAHLSA-N 422.386 -0.342 10 10 HBCE biogenic O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)c12 110195225 AEDDIBAIWPIIBD-JHZUCGOESA-N 422.342 -0.717 10 10 HBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@@H]32)c1 1299145113 WPVXFRDTVVNWGE-GXTWGEPZSA-N 404.466 -0.208 10 10 HBCE CN(C)c1ccc([C@H](CNC(=O)N2CCN3[C@@H](CNS3(=O)=O)C2)N(C)C)cc1 1676653647 SZEPZHSHIWPLTJ-IRXDYDNUSA-N 410.544 -0.101 10 10 HBCE CC[S@@](=O)CCNC(=O)C(=O)NCCN1CCN(c2ccc(OC)cc2)CC1 803747387 QTFHUOGYEMOKGQ-MUUNZHRXSA-N 410.540 -0.182 10 10 HBCE NS(=O)(=O)CCOCCNC(=O)NCc1ccc(N2CCC(CO)CC2)cc1 1229740380 ORCPNCXIASAAIQ-UHFFFAOYSA-N 414.528 0.000 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@H](O)Cn3ccnn3)CC2)cc1 1161188632 PEBVRUQDSIRERZ-LXXRFIIISA-N 414.466 -0.331 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)NC[C@@H](O)Cn1ccnn1 1683734917 RNNCYZJSVQBWIT-MRXNPFEDSA-N 408.484 -0.627 10 10 HBCE Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O 15063143 QKPDYSSHOSPOKH-LNETUDSMSA-N 416.382 -0.345 10 10 HBCE endogenous,in-man Oc1ccc([C@@H]2Oc3cc(O[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C[C@H]2O)cc1O 87492978 UQKKDJWFQBNZBJ-QXZHPCOKSA-N 422.386 -0.342 10 10 HBCE OC[C@]1(O)CO[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)[C@H]1O 257508613 OZEIRJMOKXRLCR-RUGGUXRKSA-N 422.386 -0.340 10 10 HBCE biogenic COc1ccc(N2CCN(CCNC(=O)C(=O)N3CC[C@@](C)(C(N)=O)C3)CC2)cc1 803748447 ANOSUUZXUACCIM-OAQYLSRUSA-N 417.510 -0.343 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CCC(=O)NCC34COC4)CC2)cc1 1175724245 KFZQWLKUWZPERU-GOSISDBHSA-N 404.511 -0.231 10 10 HBCE CNC(=O)NC[C@@H]1COCCN1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 1654595192 WQYUHGPSHKVIBM-MOPGFXCFSA-N 421.542 -0.192 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)N3CC(=O)N(C)C[C@H]3C)CC2)cc1 803746343 AXKAWRSTGOAZSN-MRXNPFEDSA-N 417.510 -0.378 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCC[C@H]3CS(N)(=O)=O)CC2)cc1 754063974 DPXPUTBROXZFNH-ROUUACIJSA-N 412.556 -0.069 10 10 HBCE COC(=O)[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)C[C@H]1C(=O)OC 1558785636 KWMAIXVGWJYUBO-VXGBXAGGSA-N 400.409 -0.202 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)NC[C@H](O)Cn3ccnn3)cc2)CC1 1313304257 HAGKNYCLOWHVFH-KRWDZBQOSA-N 401.471 -0.160 10 10 HBCE CN1CCN(c2ccc(CNC(=O)N3CCN4[C@@H](CNS4(=O)=O)C3)cc2)CC1 1683701868 NVUVHBSTOYITSW-KRWDZBQOSA-N 408.528 -0.518 10 10 HBCE NC(=O)C(NC(=O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)C(N)=O 1435520955 KCLYIIFFJCHOKF-YFHOEESVSA-N 410.452 -0.128 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N[C@@H](C)CO)CC2)cc1 1470728642 BGBOHFCSDZBVFJ-AWEZNQCLSA-N 400.501 -0.173 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCNC3=O)CC2)cc1 1583892046 QAIHKBQHMUPWSA-MRXNPFEDSA-N 410.496 -0.601 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C(C)(C)C(N)=O)CC2)cc1 1644651898 DBQXDEVISABMCT-UHFFFAOYSA-N 412.512 -0.225 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N(C)CCO)CC2)cc1 1470728960 FJEDAEGXVDJZFU-UHFFFAOYSA-N 400.501 -0.219 10 10 HBCE O=C1c2ccccc2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c21 49045805 QOFONQRSLUINFK-UJXPUUNTSA-N 402.355 -0.654 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)N1CCN2C[C@H](O)C[C@H]2C1 1470752081 FMNMTAAWQVCPAS-ZWKOTPCHSA-N 408.524 -0.118 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CC2)cc1 1461397271 KSBCYKDBQFOWBM-HZPDHXFCSA-N 412.468 -0.072 10 10 HBCE NS(=O)(=O)CCCNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1686915743 MMUYJUOWAMOFDP-UHFFFAOYSA-N 404.514 -0.601 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCC(=O)NC3)CC2)cc1 1300443852 JRDLVUPAMQDEMG-HNNXBMFYSA-N 424.523 -0.211 10 10 HBCE Cn1ncnc1C1(O)CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1 1470752091 FZIWREVGKFTCHC-UHFFFAOYSA-N 420.495 -0.537 10 10 HBCE Oc1ccc([C@@H]2Oc3cc(O[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C[C@@H]2O)cc1O 87492980 UQKKDJWFQBNZBJ-LUGRNRNJSA-N 422.386 -0.342 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN[C@@](C)(Cn3cccn3)C(N)=O)CC2)cc1 1460928152 GLHDJMYEYSJMCR-NQIIRXRSSA-N 416.526 -0.092 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)NCCS(C)(=O)=O)CC2)cc1 788390948 DBBCSIVWOKDUMA-UHFFFAOYSA-N 412.512 -0.906 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CC[C@H]3C(N)=O)CC2)cc1 1300445618 ZEIWIPMWCDBCMC-SJORKVTESA-N 424.523 -0.225 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN[C@](C)(Cn3cccn3)C(N)=O)CC2)cc1 1460928138 GLHDJMYEYSJMCR-GHTZIAJQSA-N 416.526 -0.092 10 10 HBCE COc1ccc(N2CCN(C(=O)CNC(=O)CCCNS(C)(=O)=O)CC2)cc1 1861878859 ORENDQIOAWEWFU-UHFFFAOYSA-N 412.512 -0.211 10 10 HBCE NC(=O)c1cn(CCC(=O)NCc2ccc(N3CCOCC3)cc2)c(=O)nc1O 1626693361 LUJDKZDBYFXFQY-UHFFFAOYSA-N 401.423 -0.409 10 10 HBCE O=C(NCc1ccc(N2CCC(O)CC2)cc1)N1CCN2[C@H](CNS2(=O)=O)C1 1674718735 XGTHIBIFERMQET-MRXNPFEDSA-N 409.512 -0.309 10 10 HBCE CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCn1cc(C(N)=O)c(O)nc1=O 1540536699 OKTBDVPUWJKCSI-UHFFFAOYSA-N 415.450 -0.067 10 10 HBCE O=C(NCc1ccc(N2CCOCC2)c(F)c1)C(=O)N1CCN2CCOC[C@H]2C1 789814162 ZKFXVVGJZGECPC-MRXNPFEDSA-N 406.458 -0.179 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCC(=O)N3C)CC2)cc1 1165636863 CMPQVLJGCINZLW-KRWDZBQOSA-N 424.523 -0.116 10 10 HBCE COC(OC)C(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 1557439484 FJWAKPCIRYCTQY-UHFFFAOYSA-N 401.441 -0.333 10 10 HBCE C=CC(=O)NCCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1644651949 GMABMCHWMYMOKC-UHFFFAOYSA-N 424.523 -0.045 10 10 HBCE O=C1c2cccc(O)c2C(=O)c2c(O)c3c(c(O)c21)C[C@](O)(C(=O)CO)C[C@H]3O 256466307 WLRQJZRSYGQUKG-CFMSYZGJSA-N 400.339 -0.149 10 10 HBCE in-vitro CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O)CC2 741733140 GIKMYBPWBOAWML-VURMDHGXSA-N 418.475 -0.015 10 10 HBCE CC(=O)OC[C@H]1O[C@](N=[N+]=[N-])(C(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1083803659 MFQSHUZKGGRDHD-BIGJJFBESA-N 416.343 -0.765 10 10 HBCE COc1ccc(N2CCN(c3nc(=NC[C@H](C)O)[nH]c(=NC[C@H](C)O)[nH]3)CC2)cc1 1871471430 KMEGZLJHQPUFQP-GJZGRUSLSA-N 417.514 -0.364 10 10 HBCE COC(=O)CN(Cc1cc(Cl)ccc1O)C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1 1597572641 QEAORWQVRJRJFL-NSHDSACASA-N 404.828 -0.540 10 10 HBCE O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)C(=O)N1CCN2CCOC[C@@H]2C1 789842228 CAUUBADDVJEHKR-INIZCTEOSA-N 420.485 -0.054 10 10 HBCE O=C(COC(=O)CN1CC(=O)NC1=O)NCc1ccc(N2CCOCC2)c(F)c1 732356038 AIMSGULULPFHDF-UHFFFAOYSA-N 408.386 -0.627 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)c3nnn4c3C(=O)N[C@H](C)C4)CC2)cc1 2297728389 IQJBHWLLZDWVPC-CQSZACIVSA-N 413.482 -0.029 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)N3CC(=O)N(C)C[C@@H]3C)CC2)cc1 803746342 AXKAWRSTGOAZSN-INIZCTEOSA-N 417.510 -0.378 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CS(C)(=O)=O)CC2)cc1 1583891816 HPHBYDCBRLYHAO-UHFFFAOYSA-N 419.525 -0.692 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3COC(=O)N3)CC2)cc1 1586834668 ARWNJOQQMOWSNB-OAHLLOKOSA-N 412.468 -0.628 10 10 HBCE NS(=O)(=O)CCCCNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1478724442 KDSYOJWHMVMJAH-UHFFFAOYSA-N 418.541 -0.211 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[C@H]3CCNC3=O)CC2)cc1 1585654417 XMMKUNIJAAXHHN-OAHLLOKOSA-N 424.523 -0.211 10 10 HBCE CNC(=O)CN1CCCN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 1197960778 YEWAGEBLSGZAKQ-HXUWFJFHSA-N 419.570 -0.068 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)c3nnn4c3C(=O)N[C@@H](C)C4)CC2)cc1 1857518568 IQJBHWLLZDWVPC-AWEZNQCLSA-N 413.482 -0.029 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12 2080148418 LNQNTPRNRGAPJI-HMIGGYHTSA-N 422.342 -0.758 10 10 HBCE CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 1320148430 BFSIJEDIYOQPBZ-OWNNVSBGSA-N 417.418 -0.201 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N[C@@]3(C(N)=O)CCOC3)CC2)cc1 1639247923 WLJAEQGIHXJIPQ-YJJPMGAVSA-N 402.451 -0.339 10 10 HBCE CNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)CC1 1638007145 FRUJLQMTKDTTIS-UHFFFAOYSA-N 410.544 -0.270 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCC(=O)O3)CC2)cc1 1531664060 FOQHMZXUVYZEDB-MRXNPFEDSA-N 411.480 -0.031 10 10 HBCE O=C(NCc1ccc(N2CCC(O)CC2)cc1)N1CCN2[C@@H](CNS2(=O)=O)C1 1674718734 XGTHIBIFERMQET-INIZCTEOSA-N 409.512 -0.309 10 10 HBCE CNC(=O)NCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1452977683 WUFQOPOMMOVFKO-UHFFFAOYSA-N 413.500 -0.808 10 10 HBCE CN(C)c1ccc([C@H](CNC(=O)N2CCN3[C@H](CNS3(=O)=O)C2)N(C)C)cc1 1676653648 SZEPZHSHIWPLTJ-SJORKVTESA-N 410.544 -0.101 10 10 HBCE COc1ccc(N2CCN(CCCNC(=O)CNS(=O)(=O)N(C)C)CC2)cc1 1440676645 VPSDDJCTNXEBBQ-UHFFFAOYSA-N 413.544 -0.281 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@@H](CO)c3nncn3C)CC2)cc1 1557596588 PFLIZWSLNZVBRD-QWPQOLDESA-N 414.466 -0.122 10 10 HBCE CC(=O)N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccc(N(C)C)cc3)[C@@H]2O)CC1 1616152914 NWKJXXNHUKXBHN-MJCUULBUSA-N 404.511 -0.141 10 10 HBCE CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)CC2 734472531 JIVYTMGOQVJKSU-SOFGYWHQSA-N 418.475 -0.063 10 10 HBCE CC(=O)N1CCN(c2ccc(CNS(=O)(=O)CCn3nc(C)oc3=O)cc2)CC1 1662777741 VYRQNQHPHGXOOJ-UHFFFAOYSA-N 423.495 -0.067 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)NCCCn3ccnn3)CC2)cc1 803748579 AJNZGYSZUYPSSE-UHFFFAOYSA-N 415.498 -0.269 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@H]3CC(=O)N(C)C3=O)CC2)cc1 1639494802 XMNBEEOXNCGBPK-PTZVLDCSSA-N 400.435 -0.227 10 10 HBCE COC(=O)[C@@](C)(CO)NC(=O)/C=C\C(=O)N1CCN(c2ccc(OC)cc2)CC1 1570231452 YQEOXDVLEKLARV-ZTBDEIDFSA-N 405.451 -0.060 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CC[C@H]4OCC(=O)N[C@@H]4C3)CC2)cc1 1170905203 MUEMRYHKGRTDTE-MISYRCLQSA-N 404.511 -0.233 10 10 HBCE O=C(Cc1ccc(O)c(O)c1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1625126036 AQXBDUNFQGOSMB-ZDUSSCGKSA-N 418.493 -0.699 10 10 HBCE NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3cnn(C[C@@H](O)CO)c3)cc2)C1 1630738574 RIFCNIGQWMLSBF-CRAIPNDOSA-N 401.467 -0.132 10 10 HBCE Cn1ncnc1C1(O)CN(C(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)C1 1685330869 GSZVBNHZXPLPNS-UHFFFAOYSA-N 413.482 -0.070 10 10 HBCE CC[S@](=O)CCNC(=O)C(=O)NCCN1CCN(c2ccc(OC)cc2)CC1 803747388 QTFHUOGYEMOKGQ-NDEPHWFRSA-N 410.540 -0.182 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)/C=C/C(=O)N(C)C)CC2)cc1 1583892423 VOMBUUBESNSRTH-CMDGGOBGSA-N 424.523 -0.092 10 10 HBCE Cc1cc(C[N+]23CN4CN(CN(C4)C2)C3)c(O)c(C[N+]23CN4CN(CN(C4)C2)C3)c1 19324047 QIXPGEPNMMBNEF-UHFFFAOYSA-O 414.558 -0.282 10 10 HBCE CC(=O)OC[C@@H]1O[C@](N=[N+]=[N-])(C(N)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 616586111 MFQSHUZKGGRDHD-AIUMHDJVSA-N 416.343 -0.765 10 10 HBCE Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O 253479441 QKPDYSSHOSPOKH-ZJUAZHRCSA-N 416.382 -0.345 10 10 HBCE in-vitro COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@@H](O)Cn3ccnn3)CC2)cc1 1161188631 PEBVRUQDSIRERZ-JTGQJZMRSA-N 414.466 -0.331 10 10 HBCE COc1ccc(N2CCN(C(=O)NCCOCCS(N)(=O)=O)CC2)cc1F 1681829182 RDEYTJMSXKVFCH-UHFFFAOYSA-N 404.464 -0.029 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N[C@@H]3CCC(=O)NC3=O)CC2)cc1 1116493005 XPEHBTFDLWOOGB-ROJDOSBLSA-N 400.435 -0.179 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[C@@H]3CC(=O)N3)CC2)cc1 1628747939 RWFAGBQMVXEPFP-CQSZACIVSA-N 410.496 -0.458 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)c12 13783869 AEDDIBAIWPIIBD-MBYFPALESA-N 422.342 -0.717 10 10 HBCE endogenous,in-man CN1CCN(c2ccc(CNC(=O)NC3CN(S(=O)(=O)N(C)C)C3)cc2)CC1 1479063064 MSQYVYMZMFLFNA-UHFFFAOYSA-N 410.544 -0.272 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC(S(N)(=O)=O)C3)CC2)cc1 1642502804 BVRHWRJGQRJADR-VOTSOKGWSA-N 408.480 -0.601 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)N3CC[C@](C)(C(N)=O)C3)CC2)cc1 803748446 ANOSUUZXUACCIM-NRFANRHFSA-N 417.510 -0.343 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC/C=C/CO)CC2)cc1 1252760872 PLXSCZRCQVSKFP-NSCUHMNNSA-N 412.512 -0.005 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H](C)CC(N)=O)CC2)cc1 1628747106 GJOLWLRDOFBFRZ-AWEZNQCLSA-N 412.512 -0.225 10 10 HBCE O=C1NC(=O)[C@H]2CN(C(=O)NCc3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H]12 1252843590 IKGGLFWZEOOBAZ-GASCZTMLSA-N 406.464 -0.665 10 10 HBCE COc1ccc(N2CCN(C(=O)NCCNS(=O)(=O)N(C)C)CC2)c(OC)c1 1681321869 OYSLXAYKZNLGAY-UHFFFAOYSA-N 415.516 -0.069 10 10 HBCE CNC(=O)CN(CC(=O)NC)CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 1460719951 FYZHDVHPMQNKGX-UHFFFAOYSA-N 409.462 -0.928 10 10 HBCE OC[C@@H]1O[C@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@H](O)[C@@H]1O 206905591 MAHRHYMNNHGPDX-QLYUBFPQSA-N 403.395 -0.884 10 10 HBCE O=C1NC(=O)N2CCN(C(=O)NCc3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H]12 1470752727 JTRQLMCAJMREEO-HNNXBMFYSA-N 421.479 -0.633 10 10 HBCE CS(C)(=O)=NC(=O)CNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1565044977 XBOMOBYYSQAQFH-UHFFFAOYSA-N 416.525 -0.025 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3C[C@H](O)C[C@H]3C(N)=O)CC2)cc1 1300828118 DMJNDLDZASDQGO-TWIRLKNGSA-N 402.451 -0.653 10 10 HBCE CN(CCS(N)(=O)=O)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1687007033 UONIOFWUJBSNRV-UHFFFAOYSA-N 404.514 -0.649 10 10 HBCE CN(C)c1ccc([C@H](CNC(=O)CCn2cc(C(N)=O)c(O)nc2=O)N(C)C)cc1 1648478070 OWBVNUKXNSISRC-INIZCTEOSA-N 416.482 -0.077 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)N1CCn2c(O)nnc2C1 1674270938 DDGIZAIBRMDKFJ-UHFFFAOYSA-N 406.468 -0.056 10 10 HBCE COc1ccc(N2CC[C@@H](NC(=O)CCn3cc(C(N)=O)c(O)nc3=O)C2)cc1 1300634452 URVNRZSJZAFVOU-GFCCVEGCSA-N 401.423 -0.158 10 10 HBCE COC(=O)[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)C[C@@H]1C(=O)OC 1558785635 KWMAIXVGWJYUBO-TXEJJXNPSA-N 400.409 -0.202 10 10 HBCE COc1ccc(CCN2C(=O)NC(=O)C(=CNN3CCN(C)CC3)C2=O)cc1OC 2296929514 BGWAKEJUGDCNPH-UHFFFAOYSA-N 417.466 -0.039 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@H](O)Cn3ccnn3)CC2)cc1 1161188633 PEBVRUQDSIRERZ-TUYSUELWSA-N 414.466 -0.331 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H](C)NC(C)=O)CC2)cc1 1586836826 SACNVGVQJRRJCX-CQSZACIVSA-N 412.512 -0.212 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C(OC)OC)CC2)cc1 1628747113 GKJFCBRFSOZDKN-UHFFFAOYSA-N 401.485 -0.118 10 10 HBCE NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)Cn3ncn4nccc4c3=O)cc2)C1 1358168088 LZTNHSBCZWJCNS-HNNXBMFYSA-N 409.450 -0.091 10 10 HBCE CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 809860223 IKIYZMHSJKOREZ-VMPITWQZSA-N 418.475 -0.063 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3COCCO3)CC2)cc1 1278549643 YMJNXMLIPVWBQF-QGZVFWFLSA-N 413.496 -0.321 10 10 HBCE CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)CN(C)S(=O)(=O)N(C)C 1624659376 TXBYWSMVCQUTBI-LBPRGKRZSA-N 403.457 -0.574 10 10 HBCE C[C@@H](NC(=O)Cn1cnnn1)C(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 1638688486 VDISNMPOFPEOFT-LLVKDONJSA-N 409.397 -0.391 10 10 HBCE Nc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 13834817 KIMDKKYTPNEFBU-LSCFUAHRSA-N 401.427 -0.743 10 10 HBCE CCOC(=O)CNC(=O)[C@@H]1COCCN1CC(=O)NCc1ccc(N(C)C)cc1 1473343505 NPHNCPPDQRHFKL-KRWDZBQOSA-N 406.483 -0.251 10 10 HBCE Cn1nnnc1CCCNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1683734643 MQNYUOAWBWWDOC-UHFFFAOYSA-N 407.500 -0.123 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CCN4CCOC[C@@]4(CO)C3)CC2)cc1 1654915766 QDQKMXRTEQWGLC-IRLDBZIGSA-N 420.554 -0.443 10 10 HBCE COC(=O)[C@@H]1CN(C)C(=O)CN1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 1620643787 QHOQDCKFXPMACX-KRWDZBQOSA-N 422.457 -0.406 10 10 HBCE COC[C@@H]1CN(C(=O)C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)CCO1 803748449 ATMGTFWDEDMRFZ-IBGZPJMESA-N 420.510 -0.193 10 10 HBCE OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)[C@H](O)[C@H]1O 257457411 JRAAEKBJXQXXBZ-LKERMYKISA-N 422.386 -0.342 10 10 HBCE biogenic CNS(=O)(=O)c1ccc2c(c1)N(C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O)CC2 741733270 LVPLVMKNSBFSOV-ALCCZGGFSA-N 404.448 -0.405 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3COC(=O)N3)CC2)cc1 1130659222 ARWNJOQQMOWSNB-HNNXBMFYSA-N 412.468 -0.628 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(N)(=O)=O)C3)cc2)CC1 1178038779 HEDQLOFWXLCWTE-MRXNPFEDSA-N 423.539 -0.080 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N[C@]3(C(N)=O)CCOC3)CC2)cc1 1639247921 WLJAEQGIHXJIPQ-ROUKRRSUSA-N 402.451 -0.339 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 2080148420 LNQNTPRNRGAPJI-QHWILLEASA-N 422.342 -0.758 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N[C@@H](CO)c3nncn3C)CC2)cc1 1557596587 PFLIZWSLNZVBRD-OZSKJFCKSA-N 414.466 -0.122 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H](C)NC(N)=O)CC2)cc1 1640980664 WJWUKDASIHDCCK-ZDUSSCGKSA-N 413.500 -0.680 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCCN3C=O)CC2)cc1 1640017285 XBRLKCYCRHYEJW-GOSISDBHSA-N 424.523 -0.116 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[C@@H]3CCNC3=O)CC2)cc1 1585654416 XMMKUNIJAAXHHN-HNNXBMFYSA-N 424.523 -0.211 10 10 HBCE CC(C)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1 1865720935 XXHJCYRZNAPEJG-ZDUSSCGKSA-N 416.434 -0.038 10 10 HBCE COc1ccc(N2CCN(c3nc(=NC[C@@H](C)O)[nH]c(=NC[C@@H](C)O)[nH]3)CC2)cc1 1871471432 KMEGZLJHQPUFQP-HUUCEWRRSA-N 417.514 -0.364 10 10 HBCE COc1cc(N2CCN(C(=O)C3=C[C@@H](O)[C@@H](O)[C@H](O)C3)CC2)cc(OC)c1OC 1466730766 AWBHNZYZNFDQIH-IIDMSEBBSA-N 408.451 -0.226 10 10 HBCE COC(=O)[C@](C)(O)CNC(=O)/C=C\C(=O)N1CCN(c2ccc(OC)cc2)CC1 1632498239 XHKXLPMHWMMDCC-ZTBDEIDFSA-N 405.451 -0.060 10 10 HBCE Cn1cnc(S(=O)(=O)NCC(=O)NCc2ccc(N3CCC(O)CC3)cc2)c1 1585536030 NKDYCUHIPWKHKP-UHFFFAOYSA-N 407.496 -0.024 10 10 HBCE COc1c(O)c(CN2CCCC2)c2c(c1O)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O 1073439537 GBGVNTVOLLKVBG-ZCZVBZPRSA-N 411.407 -0.605 10 10 HBCE COC(=O)C1(O)CN(C(=O)/C=C/C(=O)N2CCN(c3ccc(OC)cc3)CC2)C1 1302876498 HTJOVAXPZMHNRK-BQYQJAHWSA-N 403.435 -0.354 10 10 HBCE CCN1CCN(CC(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)C(=O)C1=O 1155603845 IXVCCNVPIOGAIR-UHFFFAOYSA-N 415.494 -0.305 10 10 HBCE COc1ccc(OC)c(N2C(=O)C(=CNCCN3CCNCC3)C(=O)NC2=S)c1 2296935870 LNALEUPPICYLPS-UHFFFAOYSA-N 419.507 -0.170 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CC[C@H](CS(N)(=O)=O)C3)CC2)cc1 1460883420 QZNHHIKSEAPNLD-WMZOPIPTSA-N 412.556 -0.212 10 10 HBCE CN(C)S(=O)(=O)N(C)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 1464361454 LZCQWNDXAKYLKH-OAHLLOKOSA-N 411.528 -0.257 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H](O)C(C)(C)O)CC2)cc1 1146355986 VFNDEBBNHFVBQL-MRXNPFEDSA-N 415.512 -0.605 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CC[C@@H](CS(N)(=O)=O)C3)CC2)cc1 1460883390 QZNHHIKSEAPNLD-AEFFLSMTSA-N 412.556 -0.212 10 10 HBCE CS(=O)(=O)CCCS(=O)(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1118442269 XSYHTLZFKUVOMV-UHFFFAOYSA-N 424.566 -0.225 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CNC(=O)C3CC3)CC2)cc1 1300443452 FPAUXUXSSXWXBH-UHFFFAOYSA-N 424.523 -0.211 10 10 HBCE Cc1cc2nc3c(=O)n(C)c(=O)n(C)c3nc2cc1NC=C1C(=O)NC(=O)N(C)C1=O 2297337378 QGHVAZHUWRXPOB-UHFFFAOYSA-N 423.389 -0.507 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@@H](C)S(N)(=O)=O)CC2)cc1 782036129 DEQKRNABWTVJPU-HSBSLETESA-N 410.496 -0.307 10 10 HBCE CN1C(=O)[C@@H]2CN(CC(=O)NCc3ccc(N4CCOCC4)c(F)c3)C[C@@H]2C1=O 1620506051 SAMVVSXRRXSXAP-GASCZTMLSA-N 404.442 -0.175 10 10 HBCE CS(=O)(=O)NC1CN(C(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)C1 1251104752 PUKTZWIKZZRLCJ-UHFFFAOYSA-N 409.512 -0.169 10 10 HBCE CS(=O)(=O)N[C@@H]1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 735077698 GTDGHXXDHLPRTQ-OAHLLOKOSA-N 414.503 -0.098 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CCC[C@@H]3CS(N)(=O)=O)CC2)cc1 754063972 DPXPUTBROXZFNH-QZTJIDSGSA-N 412.556 -0.069 10 10 HBCE CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 109383015 PJHJMFGCXIELBV-QPJJXVBHSA-N 404.448 -0.405 10 10 HBCE CCN1CCN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2F)CC1 1537535238 PCLJZLMVBNFBNA-HNNXBMFYSA-N 412.487 -0.503 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)NCCn3ccnc3)CC2)cc1 775098941 HTHAKHOEPMTXFR-UHFFFAOYSA-N 400.483 -0.054 10 10 HBCE COC(=O)[C@@](C)(O)CNC(=O)/C=C\C(=O)N1CCN(c2ccc(OC)cc2)CC1 1632498236 XHKXLPMHWMMDCC-GWQNQTGSSA-N 405.451 -0.060 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)N1CC(N2CC[C@@H](O)C2)C1 1687007122 YAOKEKGPBVACDW-GOSISDBHSA-N 408.524 -0.118 10 10 HBCE CC1=CC(NC(=O)c2ccco2)=S=C1C(=O)NC1CN(S(=O)(=O)N(C)C)C1 1587442448 PBHFSPHOBVKNBP-UHFFFAOYSA-N 412.493 -0.388 10 10 HBCE CNS(=O)(=O)NCC(=O)N1CCN(c2cc(OC)c(OC)c(OC)c2)CC1 1447444146 JXIWEFLOAHZNMA-UHFFFAOYSA-N 402.473 -0.585 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3C[C@H]4C(=O)NC(=O)[C@H]4C3)CC2)cc1 1468246464 DSXFRHHEPXNPJG-BORUEMGLSA-N 412.446 -0.369 10 10 HBCE NC(=O)N[C@@H](CO)C(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1 1136367962 IWJDQXUBMCLODV-HNNXBMFYSA-N 417.445 -0.412 10 10 HBCE COc1ccc(N2CCN(C(=O)Cc3noc(C[C@@H]4NC(=O)NC4=O)n3)CC2)cc1 1255960176 HIXBRWZQARBCMS-AWEZNQCLSA-N 414.422 -0.280 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)N1CCN2C(=O)NC[C@H]2C1 1682582669 HFBYDJHFZUMSSY-INIZCTEOSA-N 407.496 -0.160 10 10 HBCE CC(C)[C@@H](NC(=O)CCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)O 1857792159 OISSTCBEWJVATK-WCQYABFASA-N 415.451 -0.138 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)CN3CCS(=O)(=O)CC3)CC2)cc1 742919073 BWSMOKGDNGQOMW-UHFFFAOYSA-N 410.540 -0.336 10 10 HBCE COC(=O)C1(O)CN(C(=O)/C=C\C(=O)N2CCN(c3ccc(OC)cc3)CC2)C1 1302876499 HTJOVAXPZMHNRK-FPLPWBNLSA-N 403.435 -0.354 10 10 HBCE CN1CCOC[C@@]1(CO)CNC(=O)NCc1ccc(N2CCC(C(N)=O)CC2)cc1 1565364590 SGRWUQZFJQOMJQ-NRFANRHFSA-N 419.526 -0.119 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CCC(O)(C(N)=O)CC3)CC2)cc1 1467502963 DSOLUOMXTVIEQG-VOTSOKGWSA-N 416.478 -0.261 10 10 HBCE CNC(=O)NC[C@H]1COCCN1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 1654595194 WQYUHGPSHKVIBM-OALUTQOASA-N 421.542 -0.192 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3C[C@@H](CO)[C@@H](CO)C3)CC2)cc1 1643098334 LWXSZLFGUFESJG-UGZFAFSNSA-N 403.479 -0.041 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CC[C@H](NS(C)(=O)=O)C3)CC2)cc1 754042752 LKEFRACKERRTHT-WMZOPIPTSA-N 412.556 -0.198 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)c3cnn(C[C@@H](O)CO)c3)cc2)CC1 1644863791 SUARBFARORDUCD-GOSISDBHSA-N 401.467 -0.132 10 10 HBCE Oc1ccc([C@@H]2Oc3cc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C[C@H]2O)cc1O 101705782 UQKKDJWFQBNZBJ-ZPNQOMQUSA-N 422.386 -0.342 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN(C)CC(=O)N3CCN(C)CC3)CC2)cc1 1659619037 LARGXUBCBVAUFI-HXUWFJFHSA-N 419.570 -0.116 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@H](C)S(N)(=O)=O)CC2)cc1 782036127 DEQKRNABWTVJPU-DANTVBBOSA-N 410.496 -0.307 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N[C@H]3CCC(=O)NC3=O)CC2)cc1 1116493002 XPEHBTFDLWOOGB-FDMDGMSGSA-N 400.435 -0.179 10 10 HBCE COc1ccc(N2CCN(CCCNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)CC2)cc1 1352408276 ACIXCMJFXYNHDK-KRWDZBQOSA-N 424.523 -0.763 10 10 HBCE OC[C@]1(O)CO[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)[C@@H]1O 14642786 OZEIRJMOKXRLCR-PKOFMYQESA-N 422.386 -0.340 10 10 HBCE biogenic COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCNC(=O)C3)CC2)cc1 1583892663 ZRGCVPHUKLQKQK-OAHLLOKOSA-N 424.523 -0.211 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)N3CCN4C(=O)NC(=O)[C@@H]4C3)cc2)CC1 1313305708 RQGSDGUFLBUVCY-INIZCTEOSA-N 414.466 -0.166 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cnn(C)c3N)CC2)cc1 1632291158 GKHMRAHPUHDYMT-UHFFFAOYSA-N 422.511 -0.107 10 10 HBCE 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421.479 -0.367 10 10 HBCE CCS(=O)(=O)N(C)CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1130780927 ZVRPKNARQDFRRO-UHFFFAOYSA-N 403.526 -0.181 10 10 HBCE C[C@H](NC(=O)Cn1cnnn1)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 1586864160 DLZPCVJULGRWAP-LBPRGKRZSA-N 405.434 -0.406 10 10 HBCE CN(C)c1ccc(CNC(=O)CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 1643700201 VPTXFQNLNITJDT-UHFFFAOYSA-N 408.480 -0.132 10 10 HBCE O=C1c2cccc(O)c2C(=O)c2c(O)c3c(c(O)c21)C[C@](O)(C(=O)CO)C[C@@H]3O 256467698 WLRQJZRSYGQUKG-WVDJIFEKSA-N 400.339 -0.149 10 10 HBCE CS(=O)(=O)N1CC(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1 1146665535 IEKDPOOEYDWLLZ-UHFFFAOYSA-N 401.510 -0.571 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@]3(C)CCC(=O)N3)CC2)cc1 1538445147 QISZBFSNDGPPRN-IBGZPJMESA-N 424.523 -0.068 10 10 HBCE CS(=O)(=O)N[C@H]1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 735077697 GTDGHXXDHLPRTQ-HNNXBMFYSA-N 414.503 -0.098 10 10 HBCE C[C@@H]1CN(c2ccc(CNC(=O)CN3C[C@H](O)C[C@H]3C(N)=O)cc2F)C[C@@H](C)O1 1647756821 DLQLYLLUHBTMNA-GGKPKWOWSA-N 408.474 -0.024 10 10 HBCE Cn1ccnc(N2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3O)CC2)c1=O 769934322 RSUVBDHHJROQIE-UHFFFAOYSA-N 407.452 -0.180 10 10 HBCE C[C@H]1CN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2F)C[C@@H](C)O1 1516813113 HNFXBHZHUDLWOM-ZOWXZIJZSA-N 413.471 -0.031 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC[C@H](C)O)CC2)cc1 1683683889 FEXKDAMLLSPSOI-AWEZNQCLSA-N 400.501 -0.173 10 10 HBCE CC(C)NC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1 1865720159 MQVOKCFBVQOBKU-LBPRGKRZSA-N 402.407 -0.286 10 10 HBCE C[C@H]1C(=O)N(C)S(=O)(=O)N1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 1656489074 KOUSDVQANBBKME-LBPRGKRZSA-N 414.459 -0.314 10 10 HBCE CNC(=O)NC[C@H]1CN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CCO1 1460450919 NIOKMDRXIMGSTA-ICSRJNTNSA-N 421.542 -0.192 10 10 HBCE CC(=O)NC[C@@H]1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCO1 1312984638 UCOMKUZMRXPXHD-GOSISDBHSA-N 424.523 -0.032 10 10 HBCE Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O 253479439 QKPDYSSHOSPOKH-CRZZXOEHSA-N 416.382 -0.345 10 10 HBCE in-vitro Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O 263584342 QKPDYSSHOSPOKH-SIEGYJKXSA-N 416.382 -0.345 10 10 HBCE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)N1CCCC1)=C(N)O2 1865728655 AYTVVHAPBLNJLE-ZDUSSCGKSA-N 414.418 -0.188 10 10 HBCE CC[S@@](=O)CCNC(=O)C(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 793733622 NDYDWIPEZATYEN-WQIZZMQYSA-N 408.524 -0.111 10 10 HBCE CN1C(=O)CC[C@H](NC(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1=O 1686853917 MEOJVLDQAPBUMM-HNNXBMFYSA-N 408.480 -0.132 10 10 HBCE O=C(CN1CCN2CCOC[C@@]2(CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 1660357460 ORCIQDALCVSKBN-NRFANRHFSA-N 422.501 -0.343 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N3CC(CO)C3)CC2)cc1 1683847468 VREFZFPZWAARNJ-UHFFFAOYSA-N 412.512 -0.219 10 10 HBCE CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2O)C1 805485310 JLOLXBGCUINYMC-GFCCVEGCSA-N 420.513 -0.236 10 10 HBCE COc1ccc(C(=O)NC2=S=C(C(=O)NC[C@@H](O)CS(C)(=O)=O)C=C2)cc1 1456613673 SBZQDMIYHMNWTM-GFCCVEGCSA-N 412.489 -0.448 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC/C=C\CO)CC2)cc1 1252760871 PLXSCZRCQVSKFP-IHWYPQMZSA-N 412.512 -0.005 10 10 HBCE Oc1ccc([C@@H]2Oc3cc(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3C[C@H]2O)cc1O 105174341 UQKKDJWFQBNZBJ-CARQVRACSA-N 422.386 -0.342 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3(C(N)=O)CCC3)CC2)cc1 1632291225 JTTVVRRNMICNRZ-UHFFFAOYSA-N 424.523 -0.081 10 10 HBCE CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(O)c1 1865718191 IRDSHJKCKKNCER-LBPRGKRZSA-N 402.407 -0.284 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3nc[nH]n3)CC2)cc1 1640016639 ICCPXUMOQPQVQE-UHFFFAOYSA-N 408.484 -0.376 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N[C@@H]3CC[C@H]3O)CC2)cc1 1478934805 NBSMTGUIDOZYPE-IAGOWNOFSA-N 412.512 -0.031 10 10 HBCE NS(=O)(=O)[C@@H]1CCN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1 1687006088 DWYWYYZUVHJMDG-OAHLLOKOSA-N 416.525 -0.506 10 10 HBCE COc1c(O)c(CN2CCCC2)c2c(c1O)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O 1073439536 GBGVNTVOLLKVBG-YSVOARCGSA-N 411.407 -0.605 10 10 HBCE CC(=O)N1CCN(c2ccc(CNC(=O)c3cnn(C[C@H](O)CO)c3)cc2)CC1 1556199595 PPMXWIRAUKXXEA-IBGZPJMESA-N 401.467 -0.165 10 10 HBCE CC(=O)N(C(=O)C(=O)N(CCN(C)C)[C@@H]1CCS(=O)(=O)C1)c1ccc(N)cc1 170318729 OUISVMLNVOAOKB-MRXNPFEDSA-N 410.496 -0.274 10 10 HBCE CC1(C)OCC([N+](=O)[O-])(/[N+]([O-])=N/C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])CO1 103534816 MOPZXCPCUVVXSP-KHPPLWFESA-N 412.224 -0.675 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCN(C)C3=O)CC2)cc1 1632295128 JNKSUWPNPZOHBV-QGZVFWFLSA-N 424.523 -0.259 10 10 HBCE O=C(COC(=O)CN1CCOCC1=O)NCc1ccc(N2CCOCC2)c(F)c1 790743402 NDAGRYUBBHZOJH-UHFFFAOYSA-N 409.414 -0.320 10 10 HBCE COC[C@@H](C(N)=O)N(C)C(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 817931514 OSLPSAVFWVLSOY-IJDCCNJMSA-N 404.467 -0.141 10 10 HBCE CO[C@@]1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCS(=O)(=O)C1 1278765020 DDEVUHWONBOFCL-KRWDZBQOSA-N 416.521 -0.259 10 10 HBCE NS(=O)(=O)CCOCCNC(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 1312834214 SKEMUVDAUCYHBF-UHFFFAOYSA-N 422.454 -0.094 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3nccnc3N)CC2)cc1 1557399586 VVBWCRJJRVRLIG-UHFFFAOYSA-N 420.495 -0.051 10 10 HBCE CN1CCOC[C@]1(CO)CNC(=O)NCc1ccc(N2CCC(C(N)=O)CC2)cc1 1565364591 SGRWUQZFJQOMJQ-OAQYLSRUSA-N 419.526 -0.119 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CCC[C@@]4(C3)NC(=O)NC4=O)CC2)cc1 789377020 BKHXBJOVMQUHBB-UTKZUKDTSA-N 417.510 -0.148 10 10 HBCE NS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)nc1 798319314 GWBQVVXUWWQJTJ-UHFFFAOYSA-N 424.504 -0.106 10 10 HBCE COc1c(O)c(CN2CCCC2)c2c(c1O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O 1073439534 GBGVNTVOLLKVBG-JJFYASCCSA-N 411.407 -0.605 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CC[C@H](CS(N)(=O)=O)C3)CC2)cc1 1460883409 QZNHHIKSEAPNLD-FUHWJXTLSA-N 412.556 -0.212 10 10 HBCE COC[C@@H](OC)C(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1531318498 VLXACFUZLFWGIW-QGZVFWFLSA-N 415.512 -0.075 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN(C)CC(=O)N3CCN(C)CC3)CC2)cc1 1659619036 LARGXUBCBVAUFI-FQEVSTJZSA-N 419.570 -0.116 10 10 HBCE O=C1COc2cc([N+](=O)[O-])c(N3CCN(C(=O)CN4CCOCC4)CC3)cc2N1 757508319 CJBKSWOPJLEESM-UHFFFAOYSA-N 405.411 -0.094 10 10 HBCE CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@]1(OC)CCS(=O)(=O)C1 1153663459 KUSPEENYTUVHCK-SJCJKPOMSA-N 401.437 -0.108 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)NCCN3CCNC(=O)C3)cc2)CC1 1681487353 TWKVVQJQYRQPLS-UHFFFAOYSA-N 402.499 -0.381 10 10 HBCE CS(=O)(=O)NC1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1 1687007057 VYGQVHZKWHJSCV-UHFFFAOYSA-N 416.525 -0.636 10 10 HBCE COc1ccc(N2CCN(C(=O)CNC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 1873831714 DTTKQPBRWDMHIE-AWEZNQCLSA-N 410.496 -0.170 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CC[C@@H](NS(C)(=O)=O)C3)CC2)cc1 754042751 LKEFRACKERRTHT-SJLPKXTDSA-N 412.556 -0.198 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCN(CCN(C)C)C(=O)C3)CC2)cc1 1171713366 JGQOLJMJLUNCGN-FQEVSTJZSA-N 419.570 -0.116 10 10 HBCE CNC(=O)NC[C@H]1CN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CCO1 1174652378 KBEYRWIHKLCDPH-INIZCTEOSA-N 423.489 -0.092 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H](C)CC(N)=O)CC2)cc1 1628747111 GJOLWLRDOFBFRZ-CQSZACIVSA-N 412.512 -0.225 10 10 HBCE NC(=O)C[C@@H]1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCO1 1565043921 HVFGWHORSDTDHE-MRXNPFEDSA-N 410.496 -0.293 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)NCCc3nc(=O)o[nH]3)CC2)cc1 790071915 ATIGBOPMOOZHET-VOTSOKGWSA-N 401.423 -0.065 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)NCc3ccn(C)n3)CC2)cc1 803747617 RWZLAQWHWMAQOF-UHFFFAOYSA-N 400.483 -0.017 10 10 HBCE O=C1CS(=O)(=O)C[C@@H](C(=O)NCc2cc(F)c(N3CCOCC3)c(F)c2)N1 1129661415 MGZLECVUTZYRCN-ZDUSSCGKSA-N 403.407 -0.669 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)c3c[nH]nc3S(N)(=O)=O)CC2)cc1 1136454063 IPNNCOIQRZTZSC-UHFFFAOYSA-N 408.484 -0.382 10 10 HBCE COc1ccc(N2CCN(C(=O)c3nonc3OCC(=O)NCCCO)CC2)cc1 1872680045 RWMGXDHOOCAQHZ-UHFFFAOYSA-N 419.438 -0.082 10 10 HBCE O=C(NCc1ccc(N2CCOCC2)c(F)c1)C(=O)N1CCN2CCOC[C@@H]2C1 789814161 ZKFXVVGJZGECPC-INIZCTEOSA-N 406.458 -0.179 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C3(CS(C)(=O)=O)COC3)CC2)cc1 1544316476 ZLAWXMMSSXQRQV-UHFFFAOYSA-N 411.524 -0.005 10 10 HBCE Cn1c(=O)c2c(ncn2CCCN2Cc3c(O)cc(O)cc3[C@@H](O)C2)n(C)c1=O 199305400 PBFLQKRJWVIGRL-HNNXBMFYSA-N 401.423 -0.216 10 10 HBCE in-vitro Nc1ccc(C[C@@H]2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1 79045828 ASIIOGDNZILDQE-MRXNPFEDSA-N 408.455 -0.647 10 10 HBCE COCCOC(=O)C1=C(C)C(C(N)=O)=S=C1NC(=O)c1cccc2ncnn12 753639746 BEJQSNMJPCYSLF-UHFFFAOYSA-N 403.420 -0.500 10 10 HBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@H]32)c1 1299145115 WPVXFRDTVVNWGE-OCCSQVGLSA-N 404.466 -0.208 10 10 HBCE C[C@@H]1CN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2F)C[C@@H](C)O1 1516813110 HNFXBHZHUDLWOM-JMSVASOKSA-N 413.471 -0.031 10 10 HBCE O=C(CN1CCN2CCOC[C@]2(CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 1660357461 ORCIQDALCVSKBN-OAQYLSRUSA-N 422.501 -0.343 10 10 HBCE CC[S@](=O)CCNC(=O)C(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 793733619 NDYDWIPEZATYEN-JMGYQRAPSA-N 408.524 -0.111 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@]3(C(N)=O)CCOC3)CC2)cc1 1639247919 WLJAEQGIHXJIPQ-PXDRNWIDSA-N 402.451 -0.339 10 10 HBCE CN(C)C(=O)Cn1cc(C(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)nn1 1626090489 JXNHTYPYJQSPGS-UHFFFAOYSA-N 413.482 -0.002 10 10 HBCE O=C1NC(=O)C2(CN(C(=O)NCc3ccc(N4CCS(=O)(=O)CC4)cc3)C2)N1 1636796323 CDWZVYABRYKRMK-UHFFFAOYSA-N 407.452 -0.975 10 10 HBCE NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C3=NN(CCO)C(=O)CC3)cc2)C1 1596993914 DTEVBWAPMCUOEB-OAHLLOKOSA-N 401.467 -0.025 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCC(=O)N3)CC2)cc1 1452975807 SMTSAGICXIKPNQ-INIZCTEOSA-N 410.496 -0.458 10 10 HBCE CC(=O)N1CCN(c2ccc(CNC(=O)[C@H](C)NC(=O)Cn3cnnn3)cc2)CC1 1466882896 UVDHKVSQCOISMZ-AWEZNQCLSA-N 414.470 -0.837 10 10 HBCE COc1ccc(N2CCN(CCCNC(=O)Cn3cnc(C(N)=O)n3)CC2)cc1 1524982167 JZZSQODXCMUPOC-UHFFFAOYSA-N 401.471 -0.286 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)c12 13783867 AEDDIBAIWPIIBD-WGFVUPLHSA-N 422.342 -0.717 10 10 HBCE endogenous,in-man CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O)CC2 734472532 JIVYTMGOQVJKSU-VURMDHGXSA-N 418.475 -0.063 10 10 HBCE CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)CC2 741733130 GIKMYBPWBOAWML-SOFGYWHQSA-N 418.475 -0.015 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N3CC[C@@H]3CO)CC2)cc1 1312976049 HYACGUANXIHUCD-MRXNPFEDSA-N 412.512 -0.077 10 10 HBCE CC(=O)N1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(N)(=O)=O)C3)cc2)CC1 1154270600 AMCZACZKVWTYPY-KRWDZBQOSA-N 423.539 -0.113 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC[C@@H](C)O)CC2)cc1 1252759545 FEXKDAMLLSPSOI-CQSZACIVSA-N 400.501 -0.173 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@H](C)S(N)(=O)=O)CC2)cc1 782036131 DEQKRNABWTVJPU-NPQIQWPPSA-N 410.496 -0.307 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)NCc3nc(CO)n[nH]3)CC2)cc1 1167491415 CGEGJRWXMOHFNT-SREVYHEPSA-N 400.439 -0.173 10 10 HBCE CCN1CCN(c2ccc(CNC(=O)[C@@H](C)NC(=O)Cn3cnnn3)cc2F)CC1 1543071082 XOCOYCFYBVVYEO-CQSZACIVSA-N 418.477 -0.225 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC(S(N)(=O)=O)C3)CC2)cc1 1642502803 BVRHWRJGQRJADR-SREVYHEPSA-N 408.480 -0.601 10 10 HBCE C[C@@H](NC(=O)Cn1cnnn1)C(=O)NCc1ccc(N2CCC(CO)CC2)cc1 1465395152 PLYUDAJMMCWDJC-CQSZACIVSA-N 401.471 -0.297 10 10 HBCE CC(=O)N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccc(N(C)C)cc3)[C@H]2O)CC1 1616152428 NWKJXXNHUKXBHN-ADAARDCZSA-N 404.511 -0.141 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCn4c(CO)nnc4C3)CC2)cc1 754063064 IKTOHFBVVYPSJG-KRWDZBQOSA-N 402.499 -0.222 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N(C)CCS(N)(=O)=O)CC2)cc1 1471682801 QSWKLBQETYQSJL-BQYQJAHWSA-N 410.496 -0.353 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)/C=C\C(=O)N(C)C)CC2)cc1 1583892425 VOMBUUBESNSRTH-HJWRWDBZSA-N 424.523 -0.092 10 10 HBCE O=C(CN1CCC[C@]2(C1)NC(=O)NC2=O)NCc1ccc(N2CCOCC2)c(F)c1 789378153 OJGXIEUYNMLSAJ-HXUWFJFHSA-N 419.457 -0.048 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)NCc3nc(CO)n[nH]3)CC2)cc1 1167491422 CGEGJRWXMOHFNT-VOTSOKGWSA-N 400.439 -0.173 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CCCC(N)=O)CC2)cc1 1583892055 QBCILBXFKLNXAC-UHFFFAOYSA-N 412.512 -0.081 10 10 HBCE CO[C@]1(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCS(=O)(=O)C1 1278765021 DDEVUHWONBOFCL-QGZVFWFLSA-N 416.521 -0.259 10 10 HBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@@H]32)c1 1299145114 WPVXFRDTVVNWGE-JSGCOSHPSA-N 404.466 -0.208 10 10 HBCE C[C@H](CNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1)S(N)(=O)=O 1478944975 LNQLZUFFYORCNU-GFCCVEGCSA-N 404.514 -0.602 10 10 HBCE COc1ccc(N2CCN(CCCNC(=O)C3=C[C@@H](O)[C@@H](O)[C@H](O)C3)CC2)cc1 1146627046 UPUZLBSUXWMPAW-VAMGGRTRSA-N 405.495 -0.264 10 10 HBCE CN(C)c1nc(CNC(=O)CN2C(=O)CSC2=S)nc(N2CCOCC2)n1 585296658 GKKCLOYBMKQZBG-UHFFFAOYSA-N 411.513 -0.749 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC(=O)N(C)C(=O)C3)CC2)cc1 1448441572 UJJCZIYGQXVBTB-FPLPWBNLSA-N 400.435 -0.273 10 10 HBCE COC(=O)[C@@](C)(O)CNC(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 1632498237 XHKXLPMHWMMDCC-IBDYFIJFSA-N 405.451 -0.060 10 10 HBCE NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3cnn(C[C@H](O)CO)c3)cc2)C1 1630738577 RIFCNIGQWMLSBF-YJBOKZPZSA-N 401.467 -0.132 10 10 HBCE NC(=O)N[C@H](CO)C(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1 1136367963 IWJDQXUBMCLODV-OAHLLOKOSA-N 417.445 -0.412 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@H](CO)c3nncn3C)CC2)cc1 1557596589 PFLIZWSLNZVBRD-ZPUOCTKUSA-N 414.466 -0.122 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CCn3cncn3)CC2)cc1 1557399806 WKXNVMNHOAQJOY-UHFFFAOYSA-N 422.511 -0.055 10 10 HBCE CCN1CCN(CC(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)C(=O)C1=O 742919050 BDJUYVRAKHUZTE-UHFFFAOYSA-N 417.510 -0.376 10 10 HBCE CNC(=O)NC[C@H]1CN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CCO1 1460450934 NIOKMDRXIMGSTA-QUCCMNQESA-N 421.542 -0.192 10 10 HBCE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)C(C(=O)NC1CC1)=C(N)O2 1865718751 OBXDEYWCVUHJPJ-LBPRGKRZSA-N 400.391 -0.532 10 10 HBCE Cc1cc2nc3c(=O)n(C)c(=O)n(C)c3nc2cc1N/C=C1/C(=O)NC(=O)N(C)C1=O 104455326 QGHVAZHUWRXPOB-CLFYSBASSA-N 423.389 -0.507 10 10 HBCE NC(=O)C(NC(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)C(N)=O 1435520925 KCLYIIFFJCHOKF-JXMROGBWSA-N 410.452 -0.128 10 10 HBCE COC[C@](C)(O)C(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1452973179 MDXZRESDFVEZDN-SFHVURJKSA-N 415.512 -0.339 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)NCCN3C(=O)CNC3=O)CC2)cc1 733344751 DFXQPKANQDXHDR-UHFFFAOYSA-N 404.471 -0.332 10 10 HBCE COCCN1CCN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1=O 1565044146 JAQCIEBAGCCQRF-UHFFFAOYSA-N 424.523 -0.078 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CC[C@H]3C(N)=O)CC2)cc1 1300445612 ZEIWIPMWCDBCMC-IAGOWNOFSA-N 424.523 -0.225 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)NCc3cnn(C)c3)CC2)cc1 793936762 IBTXRRMQZBAJNC-UHFFFAOYSA-N 400.483 -0.017 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CC[C@@H]3C(N)=O)CC2)cc1 1300445609 ZEIWIPMWCDBCMC-DLBZAZTESA-N 424.523 -0.225 10 10 HBCE CC(=O)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 808547315 LERDIKLHYXYUTQ-UHFFFAOYSA-N 414.411 -0.007 10 10 HBCE CN(CCNS(C)(=O)=O)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1252844730 PSBBCLHEBFWPAU-UHFFFAOYSA-N 418.541 -0.388 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)NN3CCS(=O)(=O)CC3)CC2)cc1 1645733620 QOVXSSLIGPDLFL-SREVYHEPSA-N 422.507 -0.338 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCC(=O)NC3)CC2)cc1 1300443853 JRDLVUPAMQDEMG-OAHLLOKOSA-N 424.523 -0.211 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CCN(CCN(C)C)C(=O)C3)CC2)cc1 1171713367 JGQOLJMJLUNCGN-HXUWFJFHSA-N 419.570 -0.116 10 10 HBCE CN(C)S(=O)(=O)N(C)CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 1464361452 LZCQWNDXAKYLKH-HNNXBMFYSA-N 411.528 -0.257 10 10 HBCE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c(O)c1)C(C(=O)N1CCCC1)=C(N)O2 1865728654 AYTVVHAPBLNJLE-CYBMUJFWSA-N 414.418 -0.188 10 10 HBCE CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C\c1cn(C)c(=O)n(C)c1=O 1320148431 BFSIJEDIYOQPBZ-QPBFKRLHSA-N 417.418 -0.201 10 10 HBCE O=C(C[C@@H]1C(=O)NCCN1C=C1C(=O)NC(=S)NC1=O)Nc1ccccc1Cl 2430308 KZPXNIJGVZZYEX-GFCCVEGCSA-N 421.866 -0.116 10 10 HBCE Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1C2=O 253598163 WMMOMSNMMDMSRB-ZNJKIUPRSA-N 416.382 -0.345 10 10 HBCE endogenous,in-man COc1ccc(N2CCN(CCNC(=O)C(=O)NCc3ccnn3C)CC2)cc1 788503772 OEANIMXANHUJOE-UHFFFAOYSA-N 400.483 -0.017 10 10 HBCE COc1ccc(N2CCN(c3nc(=NCCCO)[nH]c(=NCCCO)[nH]3)CC2)cc1 1871471189 FIRHYWNEGDYSTO-UHFFFAOYSA-N 417.514 -0.361 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CC[C@@H](NS(C)(=O)=O)C3)CC2)cc1 754042749 LKEFRACKERRTHT-AEFFLSMTSA-N 412.556 -0.198 10 10 HBCE CN1CCN(c2ccc(CNC(=O)CNS(=O)(=O)c3cn(C)cn3)cc2)CC1 1455224134 IGNPMTLMKIEATL-UHFFFAOYSA-N 406.512 -0.233 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCCC(N)=O)CC2)cc1 1230737473 LLNXQBHVYLHVNI-UHFFFAOYSA-N 413.500 -0.678 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N[C@H]3CC(=O)N(C)C3=O)CC2)cc1 1639494803 XMNBEEOXNCGBPK-WAVCKPEOSA-N 400.435 -0.227 10 10 HBCE CNC(=O)NC[C@H]1COCCN1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 1654595196 WQYUHGPSHKVIBM-RBUKOAKNSA-N 421.542 -0.192 10 10 HBCE COc1ccc(N2CCN(C(=O)CNC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 1873831715 DTTKQPBRWDMHIE-CQSZACIVSA-N 410.496 -0.170 10 10 HBCE C[C@@H](CCn1cnc2c1c(=O)n(C)c(=O)n2C)NC[C@H](O)c1ccc(O)c(O)c1 33829342 CJEOBARKFDOSRV-NHYWBVRUSA-N 403.439 -0.053 10 10 HBCE O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)N1CCS(=O)(=O)CCO1 1674276839 UAMGNPLLUXCRIE-UHFFFAOYSA-N 417.509 -0.207 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)N3CC[C@@H](S(N)(=O)=O)C3)cc2)CC1 1479344452 SLMJHVZIJQGDLE-MRXNPFEDSA-N 409.512 -0.039 10 10 HBCE Oc1ccc([C@@H]2Oc3cc(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)cc(O)c3C[C@H]2O)cc1O 105174350 UQKKDJWFQBNZBJ-MPDWGWIWSA-N 422.386 -0.342 10 10 HBCE CC(C)NC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(O)c1 1865720158 MQVOKCFBVQOBKU-GFCCVEGCSA-N 402.407 -0.286 10 10 HBCE CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCS(N)(=O)=O 2181133892 ZJJQXAKXTXFZLP-NSHDSACASA-N 403.457 -0.062 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)Cn3ncn4nccc4c3=O)cc2)CC1 1626090461 IYKXDENWFFUTGE-UHFFFAOYSA-N 409.450 -0.091 10 10 HBCE COc1c(O)c(CN2CCCC2)c2c(c1O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O 1073439535 GBGVNTVOLLKVBG-RZFIOTLTSA-N 411.407 -0.605 10 10 HBCE COc1ccc(N2CCN(c3nc(=NC[C@@H](C)O)[nH]c(=NC[C@H](C)O)[nH]3)CC2)cc1 1871471427 KMEGZLJHQPUFQP-GASCZTMLSA-N 417.514 -0.364 10 10 HBCE CN1CCN(c2ccc(CNC(=O)C(=O)c3cc(S(N)(=O)=O)cn3C)cc2)CC1 1471563801 HXVXTLKKTSLXMX-UHFFFAOYSA-N 419.507 -0.077 10 10 HBCE CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H](C)NC(=O)Cn3cnnn3)cc2)CC1 1634074821 UVDHKVSQCOISMZ-CQSZACIVSA-N 414.470 -0.837 10 10 HBCE CC(=O)OC[C@@H]1O[C@](N=[N+]=[N-])(C(N)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 616586165 MFQSHUZKGGRDHD-WHPHWUKISA-N 416.343 -0.765 10 10 HBCE NC(=O)c1cn(CCC(=O)NCc2ccc(N3CCOCC3)c(F)c2)c(=O)nc1O 1464308573 PWWKNIXOCGOSKW-UHFFFAOYSA-N 419.413 -0.270 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3C[C@H]4C(=O)N(C)C(=O)[C@H]4C3)CC2)cc1 1648061705 WZZZMTRECGTWCZ-QRQLOZEOSA-N 402.495 -0.275 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC4(C3)NC(=O)NC4=O)CC2)cc1 1653707302 DJYVZJDYCYJFOL-SREVYHEPSA-N 413.434 -0.680 10 10 HBCE COc1ccc(N2CCN(C(=O)NCCOCCS(N)(=O)=O)CC2)c(OC)c1 1229739818 GGSUOWDLPZNEHF-UHFFFAOYSA-N 416.500 -0.160 10 10 HBCE COC[C@@](C)(O)C(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1452973149 MDXZRESDFVEZDN-GOSISDBHSA-N 415.512 -0.339 10 10 HBCE Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O 2085693897 QKPDYSSHOSPOKH-BYBILRNQSA-N 416.382 -0.345 10 10 HBCE CN(C)S(=O)(=O)CCNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1673266531 NFIJQOXXFQCNRA-UHFFFAOYSA-N 418.541 -0.388 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCCN3C=O)CC2)cc1 1640017286 XBRLKCYCRHYEJW-SFHVURJKSA-N 424.523 -0.116 10 10 HBCE CCOC(=O)CN(Cc1ccccc1O)C(=O)CN1CCN(S(C)(=O)=O)CC1 1627013407 CJIPGWFJWCNHMA-UHFFFAOYSA-N 413.496 -0.139 10 10 HBCE Oc1ccc([C@@H]2Oc3cc(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3C[C@@H]2O)cc1O 257557081 UQKKDJWFQBNZBJ-MWTXUKJESA-N 422.386 -0.342 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[C@H]3CC(=O)N3)CC2)cc1 1628747938 RWFAGBQMVXEPFP-AWEZNQCLSA-N 410.496 -0.458 10 10 HBCE CC(=O)N1CCN(c2ccc(CNC(=O)CN(C)S(=O)(=O)N(C)C)cc2)CC1 1616251891 LQVDZAZCCOUULO-UHFFFAOYSA-N 411.528 -0.291 10 10 HBCE CN1CCN(c2ccc(CNC(=O)N3CCN4[C@H](CNS4(=O)=O)C3)cc2)CC1 1683701869 NVUVHBSTOYITSW-QGZVFWFLSA-N 408.528 -0.518 10 10 HBCE O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](Oc2coccc2=O)[C@H](O)[C@@H](O)[C@@H]1O 1083040778 VWXVIPRLVTVAQW-XBHGDPGBSA-N 422.342 -0.549 10 10 HBCE COC(=O)[C@@H](O)CCNC(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 1472433349 VELXNHZNQQHSJO-OZSKJFCKSA-N 405.451 -0.060 10 10 HBCE O=C(NCCCn1cc(CO)nn1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1636796834 QKMOUBOHNYYWSA-UHFFFAOYSA-N 422.511 -0.105 10 10 HBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@H]32)c1 1299145116 WPVXFRDTVVNWGE-TZMCWYRMSA-N 404.466 -0.208 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C3=NN(CCO)C(=O)CC3)CC2)cc1 1442472382 LSKINYNGYHKGPQ-UHFFFAOYSA-N 403.483 -0.096 10 10 HBCE O=C1c2ccccc2C(=O)c2c1ccc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c2O 49792370 LPUCQUKLBVSNAF-OHNCIUIWSA-N 402.355 -0.654 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)N3CC4(C3)NC(=O)NC4=O)cc2)CC1 1471370471 UJXURVFTHAYVMV-UHFFFAOYSA-N 400.439 -0.508 10 10 HBCE COC(=O)[C@H]1CN(C)C(=O)CN1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 1620643788 QHOQDCKFXPMACX-QGZVFWFLSA-N 422.457 -0.406 10 10 HBCE NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(N)(=O)=O)C3)cc2)C1 1543378365 PNPLMGRMHXOACQ-HZPDHXFCSA-N 423.539 -0.080 10 10 HBCE CS(=O)(=O)C[C@@H](O)CNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1687006127 FVLFXGNLNJLLJU-HNNXBMFYSA-N 419.525 -0.874 10 10 HBCE CN1CCN(c2ccc(CNC(=O)CN3CCN(S(C)(=O)=O)CC3)cc2)CC1 1303086709 ZUZFBFLXPILDTA-UHFFFAOYSA-N 409.556 -0.368 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)C3CCN(S(N)(=O)=O)CC3)cc2)CC1 1645592396 WPKKGPWAXZYVRQ-UHFFFAOYSA-N 423.539 -0.080 10 10 HBCE O=C(CN1CC[C@H]2OCC(=O)N[C@@H]2C1)NCc1ccc(N2CCOCC2)c(F)c1 1170904557 JJYAZXVGEGFSFO-SJLPKXTDSA-N 406.458 -0.132 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCN(C)C3=O)CC2)cc1 1632295127 JNKSUWPNPZOHBV-KRWDZBQOSA-N 424.523 -0.259 10 10 HBCE COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNCCN3CCNCC3)C2=O)c1 2297510209 IOVLFRMMZOKRQP-UHFFFAOYSA-N 403.439 -0.335 10 10 HBCE CC(=O)N1CCN(c2ccc(CNC(=O)Cn3ncn4nccc4c3=O)cc2)CC1 1625193149 OSCIKEOXVDRRAW-UHFFFAOYSA-N 409.450 -0.124 10 10 HBCE O=C1CO[C@@H]2CCN(C(=O)NCc3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@H]2N1 1252843071 FFSATGZNTMGQPU-IAGOWNOFSA-N 422.507 -0.280 10 10 HBCE C[C@H](NC(=O)Cn1cnnn1)C(=O)NCc1ccc(N2CCC(CO)CC2)cc1 1147838063 PLYUDAJMMCWDJC-AWEZNQCLSA-N 401.471 -0.297 10 10 HBCE O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](Oc2coccc2=O)[C@H](O)[C@H](O)[C@H]1O 1083040775 VWXVIPRLVTVAQW-IUIXZCCPSA-N 422.342 -0.549 10 10 HBCE COC(=O)[C@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)C[C@@H]1C(=O)OC 1558785634 KWMAIXVGWJYUBO-RYUDHWBXSA-N 400.409 -0.202 10 10 HBCE Cn1cc(CNC(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)c(O)nc1=O 1470753270 NBDJTMJQDXBKEB-UHFFFAOYSA-N 421.479 -0.280 10 10 HBCE C[C@@H]1CN(C(=O)c2ccccc2S(=O)(=O)CCS(C)(=O)=O)CCS1(=O)=O 1632169870 LYVLYXDLIVRJSB-GFCCVEGCSA-N 423.534 -0.236 10 10 HBCE O=C(NCCNC(=O)c1cc[nH]n1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1685861396 ODWAIUWMVHHXMG-UHFFFAOYSA-N 420.495 -0.126 10 10 HBCE COC(=O)[C@](C)(CO)NC(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 1570231450 YQEOXDVLEKLARV-IBDYFIJFSA-N 405.451 -0.060 10 10 HBCE COc1ccc(N2CCN(C[C@@H](O)CN3CCC[C@H]3CS(N)(=O)=O)CC2)cc1 754063976 DPXPUTBROXZFNH-ZWKOTPCHSA-N 412.556 -0.069 10 10 HBCE COC(=O)[C@@](C)(CO)NC(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 1570231451 YQEOXDVLEKLARV-NDDJGDGRSA-N 405.451 -0.060 10 10 HBCE O=C(CN1CCCCS1(=O)=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1531986647 RGPXZNWIOPAIRR-UHFFFAOYSA-N 415.537 -0.037 10 10 HBCE CN(C)S(=O)(=O)N1CC(NC(=O)NCc2ccc(N3CCC(O)CC3)cc2)C1 1470904804 JNKUNTSLSJHVSD-UHFFFAOYSA-N 411.528 -0.063 10 10 HBCE CN(C)c1ccc([C@@H](CNC(=O)N2CCN3[C@@H](CNS3(=O)=O)C2)N(C)C)cc1 1676653645 SZEPZHSHIWPLTJ-DLBZAZTESA-N 410.544 -0.101 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@]3(O)CCOC3)CC2)cc1 1628748457 YKEMPXQNMZJLCH-GOSISDBHSA-N 413.496 -0.585 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)NN3CCS(=O)(=O)CC3)CC2)cc1 1645733621 QOVXSSLIGPDLFL-VOTSOKGWSA-N 422.507 -0.338 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)c12 13783866 AEDDIBAIWPIIBD-FCRHTKSLSA-N 422.342 -0.717 10 10 HBCE endogenous,in-man COC(=O)[C@](C)(CO)NC(=O)/C=C\C(=O)N1CCN(c2ccc(OC)cc2)CC1 1570231449 YQEOXDVLEKLARV-GWQNQTGSSA-N 405.451 -0.060 10 10 HBCE CC(=O)OC[C@H]1O[C@](N=[N+]=[N-])(C(N)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 616586162 MFQSHUZKGGRDHD-OKWIKPQFSA-N 416.343 -0.765 10 10 HBCE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cc(NS(C)(=O)=O)ccc3O)C[C@@H]12 1470202952 RUOAKIAELMPKQC-YUTCNCBUSA-N 404.466 -0.352 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CCC(O)(C(N)=O)CC3)CC2)cc1 1467502959 DSOLUOMXTVIEQG-SREVYHEPSA-N 416.478 -0.261 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCCC(=O)N3)CC2)cc1 1146355567 JNAJBHLXWSZDGN-QGZVFWFLSA-N 424.523 -0.068 10 10 HBCE CCNC(=O)CC(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1469901323 YQFDMHYYIUDQPG-UHFFFAOYSA-N 412.512 -0.211 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)N3CC[C@H](S(N)(=O)=O)C3)cc2)CC1 1479344448 SLMJHVZIJQGDLE-INIZCTEOSA-N 409.512 -0.039 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CC(=O)N(C)C3)CC2)cc1 1586837432 ZHPSYYLSYMDRLP-OAHLLOKOSA-N 424.523 -0.259 10 10 HBCE O=C(Cn1nc2n(c1=O)CCCC2)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1585888007 WCRGUQNEWQHQDL-UHFFFAOYSA-N 419.507 -0.068 10 10 HBCE CN1CCN(c2ccc(CNC(=O)CCn3cc(C(N)=O)c(O)nc3=O)cc2)CC1 1644526751 WDWLJXSABHNFLQ-UHFFFAOYSA-N 414.466 -0.494 10 10 HBCE CS(=O)(=O)C[C@H](O)CNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1687006128 FVLFXGNLNJLLJU-OAHLLOKOSA-N 419.525 -0.874 10 10 HBCE CNC(=O)NC[C@@H]1COCCN1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 1655406804 UUCKHRXJSYDYLU-MRXNPFEDSA-N 423.489 -0.092 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@]3(C)CCNC3=O)CC2)cc1 1640980460 SJWFADNENCOUHB-LJQANCHMSA-N 424.523 -0.211 10 10 HBCE COC(=O)[C@@H]1CN(C)C(=O)CN1C[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 1198429922 PFGOAMBHNZJDIC-HKUYNNGSSA-N 420.510 -0.506 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC4(C3)NC(=O)NC4=O)CC2)cc1 1653707304 DJYVZJDYCYJFOL-VOTSOKGWSA-N 413.434 -0.680 10 10 HBCE COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1CC(=O)NCc1ccc(N(C)C)cc1 1655208367 KMZVXBRYFGMSSG-HOTGVXAUSA-N 417.466 -0.464 10 10 HBCE O=C1c2cccc(O)c2C(=O)c2c(O)c3c(c(O)c21)C[C@@](O)(C(=O)CO)C[C@@H]3O 77287241 WLRQJZRSYGQUKG-FVINQWEUSA-N 400.339 -0.149 10 10 HBCE in-vitro O=C(CN1CCC[C@@]2(C1)NC(=O)NC2=O)NCc1ccc(N2CCOCC2)c(F)c1 789378144 OJGXIEUYNMLSAJ-FQEVSTJZSA-N 419.457 -0.048 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC[C@@](O)(C(N)=O)C3)CC2)cc1 803161406 GNNUOEZMLNRLTR-HCZHMGAMSA-N 402.451 -0.651 10 10 HBCE COCCN1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1=O 1687006150 HMCMYNRIAIQDQM-UHFFFAOYSA-N 410.496 -0.121 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CCc3nn[nH]n3)CC2)cc1 1644652487 WEAVYIFRICNYOA-UHFFFAOYSA-N 423.499 -0.591 10 10 HBCE COC(=O)[C@H]1CN(C)C(=O)CN1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 1198429924 PFGOAMBHNZJDIC-IEBWSBKVSA-N 420.510 -0.506 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCCCO)CC2)cc1 1312978245 SBAAVCNVFRSJFF-UHFFFAOYSA-N 400.501 -0.171 10 10 HBCE NS(=O)(=O)C[C@@H]1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 1648500868 UPOIMIVEAMPOQQ-OAHLLOKOSA-N 414.503 -0.111 10 10 HBCE C[C@H]1CN(C(=O)c2ccccc2S(=O)(=O)CCS(C)(=O)=O)CCS1(=O)=O 1454770585 LYVLYXDLIVRJSB-LBPRGKRZSA-N 423.534 -0.236 10 10 HBCE O=C(CN1CCS(=O)(=O)CCO1)NCc1ccc(N2CCOCC2)c(F)c1 1648644724 KGGDMDDBDZITJZ-UHFFFAOYSA-N 401.460 -0.060 10 10 HBCE CNC(=O)NC[C@H]1COCCN1CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 1655406803 UUCKHRXJSYDYLU-INIZCTEOSA-N 423.489 -0.092 10 10 HBCE CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O 745407386 PJHJMFGCXIELBV-DAXSKMNVSA-N 404.448 -0.405 10 10 HBCE CNC(=O)[C@H]1CN(C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)CCO1 781800139 CVESMETZESUYCJ-GOSISDBHSA-N 405.499 -0.026 10 10 HBCE COC(=O)[C@@H](O)CCNC(=O)/C=C\C(=O)N1CCN(c2ccc(OC)cc2)CC1 1472433350 VELXNHZNQQHSJO-QWPQOLDESA-N 405.451 -0.060 10 10 HBCE COC[C@@H](C(N)=O)N(C)C(=O)/C=C\C(=O)N1CCN(c2ccc(OC)cc2)CC1 817931520 OSLPSAVFWVLSOY-JJEJIETFSA-N 404.467 -0.141 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCC[C@@]4(C3)NC(=O)NC4=O)CC2)cc1 789377022 BKHXBJOVMQUHBB-UWJYYQICSA-N 417.510 -0.148 10 10 HBCE CNC(=O)NC[C@@H]1CN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CCO1 1460450748 NIOKMDRXIMGSTA-AZUAARDMSA-N 421.542 -0.192 10 10 HBCE CNC(=O)C1(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)CC1 1165639039 OBONEZDUBIVOCC-UHFFFAOYSA-N 424.523 -0.211 10 10 HBCE CN1C(=O)C(=O)N(CC(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)C1=O 1616590587 VYUCYSGYECRTHO-UHFFFAOYSA-N 401.423 -0.575 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC(NS(C)(=O)=O)C3)CC2)cc1 1167137905 PINMTNPTXWZWFA-BQYQJAHWSA-N 422.507 -0.340 10 10 HBCE CNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCC(O)CC3)cc2)CC1 1479030313 GOUXWJCZYNOLAN-UHFFFAOYSA-N 411.528 -0.061 10 10 HBCE Cc1cc2nc3c(=O)n(C)c(=O)n(C)c3nc2cc1N/C=C1\C(=O)NC(=O)N=C1O 20151854 HUDQIMSFCHZMTC-UHFFFAOYSA-N 409.362 -0.009 10 10 HBCE CNC(=O)[C@@H]1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCO1 1312983193 NIRIFRHPFOMBHP-INIZCTEOSA-N 410.496 -0.422 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3n[nH]c(C)n3)CC2)cc1 1469900808 RMKBLSIJJSNZNZ-UHFFFAOYSA-N 422.511 -0.068 10 10 HBCE COc1ccc(N2CCN(C[C@H](O)CN3CCN4CCOC[C@@]4(CO)C3)CC2)cc1 1654915768 QDQKMXRTEQWGLC-UNMCSNQZSA-N 420.554 -0.443 10 10 HBCE COC[C@@H](NC(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1)c1nn[nH]n1 1644689381 SAYBPUHPIQXJND-KXPUMZMLSA-N 415.454 -0.083 10 10 HBCE O=C(C[C@H]1C(=O)NCCN1C=C1C(=O)NC(=S)NC1=O)Nc1ccccc1Cl 2430306 KZPXNIJGVZZYEX-LBPRGKRZSA-N 421.866 -0.116 10 10 HBCE OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)[C@@H](O)[C@H]1O 257457410 JRAAEKBJXQXXBZ-HRKNKHRHSA-N 422.386 -0.342 10 10 HBCE biogenic O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)c12 200613173 AEDDIBAIWPIIBD-VAFSHSMTSA-N 422.342 -0.717 10 10 HBCE COc1ccc(N2CCN(C(=O)CCn3cc(C(N)=O)c(O)nc3=O)CC2)cc1F 1150239101 CQIDCOOMGLMANC-UHFFFAOYSA-N 419.413 -0.066 10 10 HBCE CC(=O)OC[C@H]1O[C@](N=[N+]=[N-])(C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1083803661 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10 HBCE in-vitro CNC(=O)[C@H]1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCO1 1312983199 NIRIFRHPFOMBHP-MRXNPFEDSA-N 410.496 -0.422 10 10 HBCE NC(=O)C[C@H]1CN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCO1 1565043919 HVFGWHORSDTDHE-INIZCTEOSA-N 410.496 -0.293 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@@H]3CC(=O)N(C)C3=O)CC2)cc1 1639494804 XMNBEEOXNCGBPK-XITLMJRVSA-N 400.435 -0.227 10 10 HBCE O=C(Cc1ccc(O)c(O)c1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1625126035 AQXBDUNFQGOSMB-CYBMUJFWSA-N 418.493 -0.699 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c12 96379084 AEDDIBAIWPIIBD-MNHFLTBFSA-N 422.342 -0.717 10 10 HBCE CNS(=O)(=O)CCCNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1313127662 PXJVWJSGOABEJQ-UHFFFAOYSA-N 418.541 -0.340 10 10 HBCE COC(=O)[C@@H]1CN(C)C(=O)CN1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 1198429926 PFGOAMBHNZJDIC-MJGOQNOKSA-N 420.510 -0.506 10 10 HBCE NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)C3=NN(CCO)C(=O)CC3)cc2)C1 1596993913 DTEVBWAPMCUOEB-HNNXBMFYSA-N 401.467 -0.025 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)c3cnn(C[C@@H](O)CO)c3)CC2)cc1 1292283053 TVVCLPXGSAMBJY-GOSISDBHSA-N 403.483 -0.203 10 10 HBCE NC(=O)C1(O)CCN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1 1478945758 XGMWFQOZGLZHDS-UHFFFAOYSA-N 410.496 -0.557 10 10 HBCE Cn1c(=O)c2c(ncn2CCCN2Cc3c(O)cc(O)cc3[C@H](O)C2)n(C)c1=O 199305385 PBFLQKRJWVIGRL-OAHLLOKOSA-N 401.423 -0.216 10 10 HBCE in-vitro COC[C@H]1CN(C(=O)C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)CCO1 803748450 ATMGTFWDEDMRFZ-LJQANCHMSA-N 420.510 -0.193 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC[C@@](O)(C(N)=O)C3)CC2)cc1 803161409 GNNUOEZMLNRLTR-YJJPMGAVSA-N 402.451 -0.651 10 10 HBCE Cc1nnc(N2CCN3C(=O)C(=O)NC[C@H]3C2)n1Cc1ccc(N(C)C)c(F)c1 1304859603 CZTPGQOEPSHHIJ-AWEZNQCLSA-N 401.446 -0.013 10 10 HBCE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCO[C@]3(CCS(=O)(=O)C3)C2)c1 1639950108 GHMPZRQDMZBFQV-OAHLLOKOSA-N 404.466 -0.207 10 10 HBCE Oc1ccc([C@@H]2Oc3cc(O[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C[C@H]2O)cc1O 1076447988 UQKKDJWFQBNZBJ-ZOPVDROMSA-N 422.386 -0.342 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)C3=NN(CCO)C(=O)CC3)cc2)CC1 1303720635 HREHHJYLDUNFSV-UHFFFAOYSA-N 401.467 -0.025 10 10 HBCE CNC(=O)NC[C@@H]1COCCN1C[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 1654595197 WQYUHGPSHKVIBM-RTBURBONSA-N 421.542 -0.192 10 10 HBCE C[C@H](NC(=O)Cn1cnnn1)C(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 1637554693 VDISNMPOFPEOFT-NSHDSACASA-N 409.397 -0.391 10 10 HBCE NC(=O)C1CCN(c2ccc(CNC(=O)c3cnn(C[C@H](O)CO)c3)cc2)CC1 1644863792 SUARBFARORDUCD-SFHVURJKSA-N 401.467 -0.132 10 10 HBCE Oc1ccc([C@@H]2Oc3cc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C[C@@H]2O)cc1O 101705789 UQKKDJWFQBNZBJ-BVTPCJTOSA-N 422.386 -0.342 10 10 HBCE O=c1c2cc(O)c(O)cc2oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 2080148421 LNQNTPRNRGAPJI-QSGLGXSPSA-N 422.342 -0.758 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CCNC(N)=O)CC2)cc1 1632291485 XNABFGULUOQLMZ-UHFFFAOYSA-N 413.500 -0.678 10 10 HBCE CC(=O)N1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccc(N(C)C)cc3)[C@@H]2O)CC1 1616152916 NWKJXXNHUKXBHN-SYAJIYQZSA-N 404.511 -0.141 10 10 HBCE C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cc(O)c(O)c(O)c3)ncnc21 38629988 JTBKTIWXWLESOM-PDLPPMLWSA-N 419.394 -0.443 10 10 HBCE O=C1CS(=O)(=O)C[C@@H](C(=O)NCc2ccc(N3CCN(CC4CC4)CC3)cc2)N1 1533991757 DNXJOWQGTPQTTO-SFHVURJKSA-N 420.535 -0.252 10 10 HBCE CNS(=O)(=O)CCNC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 1564583387 JNPZFEMOEUYLMW-UHFFFAOYSA-N 404.514 -0.730 10 10 HBCE COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@@]3(C(N)=O)CCOC3)CC2)cc1 1639247910 WLJAEQGIHXJIPQ-HCZHMGAMSA-N 402.451 -0.339 10 10 HBCE COc1cc(N2CCN(C(=O)CNS(=O)(=O)N(C)C)CC2)cc(OC)c1OC 1556129424 CSRBISFDUHKCHE-UHFFFAOYSA-N 416.500 -0.243 10 10 HBCE COc1ccc(N2CCN(CCNC(=O)C(=O)N3CCn4cnnc4C3)CC2)cc1 803746357 BKPGPXFTSYQWBX-UHFFFAOYSA-N 413.482 -0.433 10 10 HBCE CN1CCN(c2ccc(CNC(=O)NC[C@]34COCCN3C(=O)COC4)cc2)CC1 1683459784 JEHOCLMEXTXHAE-OAQYLSRUSA-N 417.510 -0.135 10 10 HBCE COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@]3(C)CCNC3=O)CC2)cc1 1640980359 SJWFADNENCOUHB-IBGZPJMESA-N 424.523 -0.211 10 10 HBCE CCOC(=O)CN(Cc1ccccc1O)C(=O)CNS(=O)(=O)c1cn(C)cn1 1643245020 IKAZHOKHIONLTP-UHFFFAOYSA-N 410.452 -0.004 10 10 HBCE NS(=O)(=O)CCOCCNC(=O)NCc1ccc(N2CCC(O)CC2)cc1 1683176273 DNORLQWYKFYFKF-UHFFFAOYSA-N 400.501 -0.248 10 10 HBCE COC[C@H](NC(=O)/C=C\C(=O)N1CCN(c2ccc(OC)cc2)CC1)c1nn[nH]n1 1644689382 SAYBPUHPIQXJND-PTZVLDCSSA-N 415.454 -0.083 10 10 HBCE