smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)ccc1O 9015111 FMKXMYWCBRNXTE-MRXNPFEDSA-N 418.243 3.371 30 50 HGEA C=CCC(O)(CC=C)CNCc1cccc(OC[C@@H](O)CN2CCCCCC2)c1 12387320 UAOSYWRPKLUIPP-QFIPXVFZSA-N 402.579 3.275 30 50 HGEA Cn1c([C@H]2CCCN2S(=O)(=O)c2ccc(C#N)c(Cl)c2)nc2c1CCCC2 170616378 PCTZXXWBEGLHHV-GOSISDBHSA-N 404.923 3.350 30 50 HGEA Cc1cc(C)n(N2C(=O)C[C@H](c3ccc(F)cc3)C3=C2CCCC3=O)c(=O)c1C#N 4770225 MLLCTGKBJCTJSU-QGZVFWFLSA-N 405.429 3.135 30 50 HGEA C=CCC(O)(CC=C)[C@@H](C)NCc1ccc(OCCN2CCN(CC)CC2)cc1 952960935 NFADHODOVFBFHU-OAQYLSRUSA-N 401.595 3.064 30 50 HGEA COc1cc(OC)c(/C=N/n2c(S)nnc2COc2ccccc2)c(OC)c1 6004252 FZETZAXPBVKMEW-RGVLZGJSSA-N 400.460 3.054 30 50 HGEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 19315302 GYSYFCQPUXHYTR-GOSISDBHSA-N 414.414 3.245 30 50 HGEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)O)c1 19898762 FCDOSIAEIJGSJX-HXUWFJFHSA-N 409.438 3.447 30 50 HGEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)c1 20167043 CNGGZDAJJXIPPE-OAQYLSRUSA-N 422.481 3.172 30 50 HGEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 1009996 QHOIFMCIWPPQDM-NRFANRHFSA-N 403.438 3.417 30 50 HGEA CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br 245226912 RYZLDYYLFYBHJY-HVCYQMSOSA-N 414.303 3.046 30 50 HGEA Cc1cc(-n2c(C)cc(/C=N/n3cnnc3)c2C)ccc1I 1220775 QSUOKFQEBPZCET-DNTJNYDQSA-N 405.243 3.481 30 50 HGEA Nc1c(Br)cc(S(=O)(=O)OCC(F)(F)F)cc1Br 2581933 HAWMHKXJJFZLRU-UHFFFAOYSA-N 413.009 3.061 30 50 HGEA COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)C#Cc1ccccc1F 44606670 JAQWSGFNEJJFEJ-NDHNYZRRSA-N 420.521 3.190 30 50 HGEA in-vitro O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)ccc1Cl 245226520 AEZWOFJXIDANBO-KJAUDZCXSA-N 410.813 3.439 30 50 HGEA C=CCC(C)(C)CC(=O)N(C)CCNC(=O)C1(CC=C)CN(C(=O)OC(C)(C)C)C1 1875294022 KYCRGYJPRVFCJG-UHFFFAOYSA-N 421.582 3.367 30 50 HGEA Cc1cc(C)nc(/N=C(\NS(=O)(=O)c2ccccc2)N2CCc3ccccc3C2)n1 4013136 PYACKXZDAIPVBZ-UHFFFAOYSA-N 421.526 3.118 30 50 HGEA Cc1cccc(/N=C2\S[C@H](CC(=O)NCCCN(C)C)C(=O)N2C2CCC2)c1C 1875260310 GLSSCFUIADKVBC-MAVBTGMRSA-N 416.591 3.245 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 6785955 CJXIOBHFDUSUOE-HXUWFJFHSA-N 411.454 3.319 30 50 HGEA C=CCCC(=O)NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F 12152436 KEXPZWUUEGROGH-OAHLLOKOSA-N 404.511 3.302 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 2776162 PSZXBEVNAPBGTR-SFHVURJKSA-N 420.849 3.406 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O 2190451 LWBMVWDXHZPUIR-NRFANRHFSA-N 423.465 3.341 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H](C)c2cccs2)c1=O 14991917 DZDXDNIKAWNWKY-INIZCTEOSA-N 421.522 3.365 30 50 HGEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1CCCc1ccccc1 11762923 ZFJQHAPORLSLAI-QFIPXVFZSA-N 409.574 3.323 30 50 HGEA CCOC(=O)[C@@]1(CCOC)CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 12759675 MYRMURKSJLYNEI-XMMPIXPASA-N 407.514 3.058 30 50 HGEA COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]2C(=O)C[C@@]13C 257348605 HISHZYNDXGKOJS-DMRULUHDSA-N 404.503 3.060 30 50 HGEA C#CCCC1(CCNC(=O)C2=NN(c3ccccc3)[C@H](C(=O)OC(C)(C)C)C2)N=N1 2325893754 ZIZUEDYMAACHKA-SFHVURJKSA-N 409.490 3.045 30 50 HGEA C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)N[C@@H](C)c3ccccc3)c2)N=N1 2325899842 AKTAAQVHCPFURT-KRWDZBQOSA-N 424.526 3.422 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccccn1 2369002 APFXPVRUEPPMSC-UHFFFAOYSA-N 408.487 3.215 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 18030657 WRKZAZVWAIIFGB-MJGOQNOKSA-N 408.410 3.352 30 50 HGEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1 952969375 BBZMGAWQFGIKIT-SIKLNZKXSA-N 419.477 3.299 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2C)[C@H]1c1cccnc1 5027669 ZMSNFNRSHMIGQP-HXUWFJFHSA-N 410.470 3.402 30 50 HGEA C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCC)cc4)nn3c2=O)cc1 6355376 AVYQINABDURTQE-XMHGGMMESA-N 405.479 3.329 30 50 HGEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccccc1 16115184 SXJJXHULBPVBNE-UMEYKSNOSA-N 422.531 3.026 30 50 HGEA C#CCN(Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F)C1CCCCC1 20907173 XKYYXXQVSOVQSN-UHFFFAOYSA-N 403.523 3.242 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 853435 ZUXMLXWDUYMYSC-UTKZUKDTSA-N 423.465 3.461 30 50 HGEA C=CCS(=O)(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)OCC)CC1 12708604 ZHSFARSYKDUWCZ-UHFFFAOYSA-N 419.465 3.409 30 50 HGEA CCOC(=O)[C@@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@H]1c1ccc(Br)cc1 33837967 JTNUEDZPMSVGIU-BRWVUGGUSA-N 409.276 3.420 30 50 HGEA Cc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n1 95385172 VXQCZOVFIKJNCU-UHFFFAOYSA-N 403.530 3.417 30 50 HGEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1 2486978 DEOSYOVGYDWJHS-LJQANCHMSA-N 416.499 3.473 30 50 HGEA CNC(CCCCC(NC)=C1C(=O)CC(C)(C)CC1=O)=C1C(=O)CC(C)(C)CC1=O 100803324 QNNGKRXZCWBSGT-UHFFFAOYSA-N 416.562 3.410 30 50 HGEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)[C@H]1C=C[C@H]2C12CC2 105212231 VUCKIMOXUOPIOH-NIDZPHRUSA-N 403.394 3.386 30 50 HGEA COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1cccn1C)C2=O 253412977 SQGQEYVPHWKSDS-BEWREHSGSA-N 404.422 3.437 30 50 HGEA biogenic Cc1ccccc1OCc1ccc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)o1 17090257 CQTWPBIEXYYULV-NDENLUEZSA-N 415.427 3.388 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccccc1 4311828 FDTINWHSKGAWPZ-IBGZPJMESA-N 412.511 3.049 30 50 HGEA C#CCN(Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1)C1CCCCC1 20782201 FOWLVIOURJCKNA-NRFANRHFSA-N 419.591 3.014 30 50 HGEA N#Cc1ccsc1S(=O)(=O)NC(=O)Cc1cc(Cl)cc(Br)c1 1875350458 NWICNFQLTWNVDU-UHFFFAOYSA-N 419.709 3.083 30 50 HGEA Cc1ccccc1CN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CCO 20778989 PKDAXWZGQVIBFJ-VWLOTQADSA-N 406.570 3.186 30 50 HGEA COc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 4820802 FMEFVIZRMRKFNG-KXBFYZLASA-N 420.465 3.179 30 50 HGEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1 328605619 OEOLILFHWRNXSF-CYBMUJFWSA-N 419.551 3.135 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1O 1134373 QOGCHUMQYGNRCQ-GXDHUFHOSA-N 412.829 3.449 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1 2055084 BUGAFGQHMXUBNS-OAQYLSRUSA-N 415.486 3.339 30 50 HGEA CC(C)C(=O)NC[C@H]1CCC2(CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)O1 12190594 NCFFTXKYHWMDRH-JOCHJYFZSA-N 412.574 3.095 30 50 HGEA CC(C)OC1=C(OC(C)C)[C@]2(O)[C@H]3[C@H](CCN3C(=O)OC(C)(C)C)C[C@]2(C)C1=O 71786742 XSLKNPADQZOHQV-UDUMWDJMSA-N 409.523 3.397 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCCC[C@@H]2CC)c1=O 15002522 HLFGHYCXBTXNKQ-KRWDZBQOSA-N 411.502 3.119 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@H](CCO)C2)s1 38149264 ZEYSAMKAOROWNM-GOSISDBHSA-N 404.601 3.001 30 50 HGEA C#CCCC1(CCC(=O)N(CC2CCOCC2)C2CN(C(=O)OC(C)(C)C)C2)N=N1 2325894910 XMXXTBJXRGONGI-UHFFFAOYSA-N 418.538 3.217 30 50 HGEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1082019 NNGAAJKUIHBCSP-JXFKEZNVSA-N 412.442 3.285 30 50 HGEA biogenic C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccncc1 9426931 TVKXALDTWUNINC-UHFFFAOYSA-N 401.521 3.061 30 50 HGEA N/C(=N/c1ccccc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 4610987 VREODRWFXYUFJV-CQSZACIVSA-N 404.289 3.461 30 50 HGEA C=C(C)[C@@H]1CC=C(CN2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)CC1 14980667 MDUOPBSOJYMPIZ-OAQYLSRUSA-N 416.587 3.297 30 50 HGEA Cn1c([C@@H]2CCCN2S(=O)(=O)c2ccc(C#N)c(Cl)c2)nc2c1CCCC2 170616377 PCTZXXWBEGLHHV-SFHVURJKSA-N 404.923 3.350 30 50 HGEA O=C(NCC/N=C(/S)N[C@H]1CCN(c2ccc(Cl)cc2)C1)c1ccc(F)cc1 328589502 ZTWHVJSDECTQRJ-KRWDZBQOSA-N 420.941 3.363 30 50 HGEA Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccn2C)n(C[C@H]2CCCO2)c1C 239378388 OPVQKYSKTFCAFK-NQIIRXRSSA-N 409.534 3.270 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C 922170 VPVGJIIWVPGIPO-HXUWFJFHSA-N 412.461 3.283 30 50 HGEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 17138501 NAXXROMCXCZDOO-GOSISDBHSA-N 410.382 3.038 30 50 HGEA N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 1857800357 LDOSIGSRMIZQFY-UHFFFAOYSA-N 423.423 3.252 30 50 HGEA C=C1CC(CC(=O)N[C@H]2CCCN(Cc3cn([C@@H](C)c4cccc(F)c4)nn3)C2)C1 1875337613 AVNSKDSUOIIYIR-UWJYYQICSA-N 411.525 3.463 30 50 HGEA CC1(C)OB(CC2CC3(CCN(C(=O)[C@@H]4CCc5ncncc5C4)C3)C2)OC1(C)C 1875368550 ZWEWPYFYXIVGLF-WCCYLALTSA-N 411.355 3.302 30 50 HGEA COc1ccc(-c2nnc(S)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 252429413 LUHQPBXHUQDLRN-UHFFFAOYSA-N 400.460 3.150 30 50 HGEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(CCC(C)C)CC2)C1=O 14880686 SBUDITGRJQPAAJ-DEOSSOPVSA-N 413.537 3.440 30 50 HGEA Clc1ccc2nnn(O[P+](N3CCCC3)(N3CCCC3)N3CCCC3)c2c1 34883572 PRKRAKFHNGFSIT-UHFFFAOYSA-N 409.882 3.478 30 50 HGEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2ccc(C#N)[nH]2)C1 328607716 WTMCNPQWGRMCCR-INIZCTEOSA-N 416.485 3.416 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccco1 2505882 FPPNMEBSJLGMMR-UHFFFAOYSA-N 400.460 3.472 30 50 HGEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19770283 GNJUHFNZQKFFBT-YCRPNKLZSA-N 411.454 3.105 30 50 HGEA CCOC(=O)C1(NC(=O)/C=C(\Br)C(=O)c2ccc(OC)cc2)CCCC1 19892532 BCLVKNCPYWPGQU-QINSGFPZSA-N 424.291 3.149 30 50 HGEA O=[N+]([O-])c1ccccc1S(=O)(=O)CNC(F)(F)C(F)(F)C(F)(F)C(F)F 97976990 DMYNWNNBWQPZOG-UHFFFAOYSA-N 416.246 3.044 30 50 HGEA C#CCCC1(CCC(=O)N(Cc2ccc(C(=O)O)cc2)Cc2cnn(CC)c2)N=N1 2325900351 UYLJLIZIYXQKDE-UHFFFAOYSA-N 407.474 3.486 30 50 HGEA C[C@@H]1C[C@@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(F)c(F)c1 1875381013 HFSOSYTXZCRXOS-HIFRSBDPSA-N 405.470 3.056 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1 4820053 XGYIDNZOLQFXAX-SFHVURJKSA-N 417.483 3.380 30 50 HGEA C=CCSc1nnc([C@H]2CCCN(Cc3ccc(OC)c(OC)c3OC)C2)n1C 14987961 KAIVBIVIVIJFNR-INIZCTEOSA-N 418.563 3.499 30 50 HGEA C#CCCC1(CCNC(=O)c2ccc(C)c(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)N=N1 2325893736 XXVHZYZRBNJRBW-QZTJIDSGSA-N 406.486 3.370 30 50 HGEA Cc1ccc(S(=O)(=O)N/C(=N\[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2)cc1 6101533 GRHKDKJXYRLNRO-NRFANRHFSA-N 422.506 3.416 30 50 HGEA biogenic CCN(CCC/N=C(/O)C1=NN(c2ccc(F)cc2)C(=O)CC1=O)c1ccccc1 328589815 IJMGOQFBHYESDS-UHFFFAOYSA-N 410.449 3.361 30 50 HGEA Cc1ccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(C)cc3)C=C2)cc1 1232928 FVMRYLRNZXRNSP-UHFFFAOYSA-N 414.508 3.389 30 50 HGEA O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1ccc(Br)cc1 4935748 GASDSLDMLWEUMG-GDXCHIGESA-N 404.289 3.319 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccccc1O 5060440 KLKWZCWIAZMROY-UHFFFAOYSA-N 411.443 3.476 30 50 HGEA C=CCn1c(CN(C)Cc2cccc(OC)c2O)nnc1SC[C@H]1CCCO1 55072860 VTLCXJWQFBQSNO-MRXNPFEDSA-N 404.536 3.081 30 50 HGEA CN1CCc2nc(NC(=O)C3CCN(c4c(F)cc(C#N)cc4F)CC3)sc2C1 1875257700 VACACJULEBMJER-UHFFFAOYSA-N 417.485 3.136 30 50 HGEA O=C(O)c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1 720274 SEXWJBVPCJURDW-UHFFFAOYSA-N 410.389 3.489 30 50 HGEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCO[C@@]12COCO2 409414566 XFMPZUDTDPMMJQ-AKCJUTEKSA-N 402.487 3.141 30 50 HGEA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]132 1772492773 KCIBTQFWUYJMPS-AAPOUEAPSA-N 424.585 3.330 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1 12094213 FACQMYKGJLMBEC-UHFFFAOYSA-N 406.530 3.191 30 50 HGEA COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1 12417075 XVRHLVRBGIFJOU-SLNYWTKHSA-N 413.455 3.014 30 50 HGEA N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)cc1 95370638 UTNJWVPOFKLYQI-UHFFFAOYSA-N 402.498 3.041 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@@H]13 245204943 JUKPWJGBANNWMW-NCSMDFQSSA-N 414.498 3.125 30 50 HGEA world CN1CC[C@H](NCC(=O)Nc2cc(Cl)ccc2C#N)[C@H]1c1ccc(F)c(F)c1 253415687 DXJIPLBMCOOURS-FXAWDEMLSA-N 404.848 3.463 30 50 HGEA C#CCCC1(CCC(=O)N2CCN(C(=O)COc3cccc4ccccc34)CC2)N=N1 2325894774 OQFILBZZSHEYLC-UHFFFAOYSA-N 418.497 3.245 30 50 HGEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1082018 NNGAAJKUIHBCSP-OXJNMPFZSA-N 412.442 3.285 30 50 HGEA biogenic C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC 15822830 QLUAGZHDLXOYIK-JXAWBTAJSA-N 418.449 3.326 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc([N+](=O)[O-])cc1 17160266 MUPJGKVXBOPCBD-QGZVFWFLSA-N 400.387 3.111 30 50 HGEA C[C@H](/N=C(/O)c1ccoc1)C(=O)N1C[C@H]2CCC[C@@]2(C/N=C(/O)OC(C)(C)C)C1 328592609 OBZGPRAZJGLWRD-CMPZQBNXSA-N 405.495 3.331 30 50 HGEA CCN(CCC#N)C(=O)CN1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952892498 HRTOEIZPQAVKJU-IBGZPJMESA-N 421.423 3.005 30 50 HGEA N#Cc1ccc(Oc2ccc(NC(=O)N3CCN(c4cccnc4)C(=O)C3)cn2)cc1 1875261158 JZUWNEIKHIZJGT-UHFFFAOYSA-N 414.425 3.021 30 50 HGEA CC(C)(C)NS(=O)(=O)C1(CNc2cccc(Br)c2C#N)CCC1 2325861264 KSHSDNQRWKGWBP-UHFFFAOYSA-N 400.342 3.373 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(F)cc1 239203157 RVGWJOXGNATDKJ-JLBUNGTFSA-N 415.461 3.390 30 50 HGEA C#CCOc1cc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)ccc1OC 1506398865 GPASWWGUJQHHCR-UHFFFAOYSA-N 404.510 3.370 30 50 HGEA C#CCOc1ccc(Br)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 2934000 ZARBNBLOPFVQFL-XDHOZWIPSA-N 407.289 3.082 30 50 HGEA O=C(C[C@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1ccc(C(=O)O)cc1 15767690 NYTZJPXHGVYRJH-CWSMFDFKSA-N 422.466 3.000 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 2055478 ACJNEUBRYOYKFU-OAQYLSRUSA-N 415.486 3.251 30 50 HGEA COc1ccc(-c2nnc(S)n2N=Cc2c(OC)cc(OC)cc2OC)cc1 252429394 KJLSNRDGRUSIAK-UHFFFAOYSA-N 400.460 3.150 30 50 HGEA C=CCN(CC=C)C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O 12201748 XLFVAKRQYTULQE-DEOSSOPVSA-N 410.514 3.225 30 50 HGEA N#Cc1cccc(C(=O)N2CCC[C@@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)c1 1857719528 NWJZACUMZYJCAE-XMMPIXPASA-N 411.465 3.236 30 50 HGEA COc1cccc([C@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)c1 4770313 IRGCFWNCFICLSM-GOSISDBHSA-N 417.465 3.005 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccccc1C)C2 14535277 JTTRKSVYAFQKCC-LJQANCHMSA-N 410.587 3.214 30 50 HGEA COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cc(Cl)cc(Cl)c2O)c1 17091754 JQLBGVWYKUPQEY-DJKKODMXSA-N 419.286 3.419 30 50 HGEA C=CCOC(=O)N[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 108644304 IFXXIYKRKUGABN-VLIAUNLRSA-N 424.453 3.279 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1O 1105665 RFPHZSVIKHGMCK-UHFFFAOYSA-N 424.482 3.354 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F 33936469 DNONYFKEVARLFG-LLSQANQASA-N 415.461 3.392 30 50 HGEA CCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O 103540111 IDNSKTMYRFNECX-UHFFFAOYSA-N 418.442 3.411 30 50 HGEA biogenic,in-vitro CC(C)(C)c1ccc(CN2[C@H]3C=CC(=O)[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 245254613 BAOFZQRNJJVDHZ-UDIDDNNKSA-N 414.505 3.482 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cccnc1 1067974 JIQFYULFBZYEGR-UHFFFAOYSA-N 411.487 3.274 30 50 HGEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1 2542780 BNWHYVMWMKEHJY-LPYMAVHISA-N 401.488 3.131 30 50 HGEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1Cl 15226077 CLVMSZVMFQYUFF-CTJICSLTSA-N 416.890 3.304 30 50 HGEA CCOc1ccc2nc(N3C[C@H](C(=O)NCc4ccc(C#N)cc4)CC3=O)sc2c1 1857727846 CCLWHOBDMYIXLP-MRXNPFEDSA-N 420.494 3.236 30 50 HGEA C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1nccs1 1796510 NAGQYDSHPWHPLC-JGPYXXRJSA-N 401.469 3.397 30 50 HGEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC 2889883 NOPIUHCLPOYRGX-QGOAFFKASA-N 406.438 3.489 30 50 HGEA Cc1cc(C)cc(NC(=O)c2cccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 6738993 BKFFWNAUGIFJKQ-QZTJIDSGSA-N 415.540 3.045 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O 13124699 JRJOPKFHOYUYEO-UHFFFAOYSA-N 410.455 3.296 30 50 HGEA CCCCN1C(=O)/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc21 16192703 QEDZVSMFDYHHOG-DYTRJAOYSA-N 405.907 3.478 30 50 HGEA CC(C)(C)OC(=O)N1CC[C@H](COc2ncccc2B2OC(C)(C)C(C)(C)O2)C1 169794097 YDXOOIAHGJQCCR-HNNXBMFYSA-N 404.316 3.017 30 50 HGEA in-vitro C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O 2281167 MIBQTRZICNLFMK-GDNBJRDFSA-N 414.556 3.458 30 50 HGEA COc1ccc(-c2csc(C3=C(N)N(Cc4nc5ccccc5[nH]4)CC3=O)n2)cc1 218261531 ZZEQOOKHIBACSM-UHFFFAOYSA-N 417.494 3.407 30 50 HGEA CCCc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 795137 PNXJUYYSXVYDFP-GOSISDBHSA-N 413.477 3.202 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccn1 2522874 KANWWIWRRVYHSE-UHFFFAOYSA-N 409.471 3.044 30 50 HGEA N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(OCC(N)=O)cc1 4652932 WZEFSYSPFBJGMB-ODFGEVTDSA-N 403.482 3.083 30 50 HGEA CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 4755567 IKLLMEMBTRSYMI-MNOULKQQSA-N 410.499 3.344 30 50 HGEA CN(CC(=O)O)c1ccc(C(F)(F)F)cc1/C=N/Nc1nc(-c2ccncc2)no1 170692378 HLSCXPVCRQADQD-NUGSKGIGSA-N 420.351 3.117 30 50 HGEA N#Cc1nccc(N2CC[C@@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)n1 952894573 RTOFFEOLVLFEQK-QGZVFWFLSA-N 404.327 3.248 30 50 HGEA C#CCCC1(CCNC(=O)[C@H](C)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)N=N1 1875381810 IJNWNMSONKWWDE-HNNXBMFYSA-N 407.470 3.439 30 50 HGEA COc1cccc([C@@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)c1 4770310 IRGCFWNCFICLSM-SFHVURJKSA-N 417.465 3.005 30 50 HGEA C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)c(OCC)c1 19898687 HDMRPBAVAOZSDL-UHFFFAOYSA-N 413.470 3.484 30 50 HGEA C=CCN(Cc1cn([C@@H]2CCO[C@H](CC(=O)O)C2)nn1)C(=O)c1cc2ccccc2o1 1875356363 USUMBTDSRXCCFJ-MSOLQXFVSA-N 424.457 3.048 30 50 HGEA COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(=O)c1ccc(F)cc1 1156724 KEFIDRSOHODSSW-AWQFTUOYSA-N 404.444 3.248 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 9243974 UJMPFAXNPCDYPE-HNAYVOBHSA-N 408.410 3.352 30 50 HGEA C=CCNC(=O)c1c(COc2ccc(C)cc2)n(Cc2ccccn2)c(C)cc1=O 12191323 DYOZNSZCMUAHHF-UHFFFAOYSA-N 403.482 3.403 30 50 HGEA CCc1ccc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c(Br)c1 13957757 XHBXOAZPQAGFLE-UHFFFAOYSA-N 422.235 3.162 30 50 HGEA COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1O 19772494 ZIKSLMBISIHCGH-BTYIYWSLSA-N 413.470 3.091 30 50 HGEA COc1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)C[C@H]2C)c1 170596374 KLMQRPJMJFZMCM-OAHLLOKOSA-N 419.934 3.115 30 50 HGEA N=C(O)c1c[nH]nc1[C@H]1CCCN(C(O)=Nc2ccc(OCC(F)(F)F)nc2)C1 328606512 RWJQIHQMSJTXIB-JTQLQIEISA-N 412.372 3.054 30 50 HGEA COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C 43132634 VOASEWXFCTZRDF-UHFFFAOYSA-N 413.909 3.248 30 50 HGEA in-vitro CCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccccc3)C2=O)cc1 100331484 XZXKNQMGXRVEDQ-TTXZLZEXSA-N 410.499 3.399 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccc1)c1ccc(Br)cc1 4312098 BVOKPICTOWQISB-QGZVFWFLSA-N 416.271 3.410 30 50 HGEA C=C(Cl)CSc1nnc(CNC(=O)c2cccnc2)n1-c1ccc(OC)cc1 14999877 SZUOAMZBDYOZDJ-UHFFFAOYSA-N 415.906 3.446 30 50 HGEA C=CC[C@@]1(C(=O)NCC2(C(=O)N(C)C)CCCC2)CCCN1C(=O)OC(C)(C)C 225630296 RNNHTEPAFJZOOE-QFIPXVFZSA-N 407.555 3.097 30 50 HGEA COC(=O)c1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 17093899 UYVAKVKYMYIMRA-HZHRSRAPSA-N 424.478 3.365 30 50 HGEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1nc2ccc(F)cc2s1 170596431 QGJBAPVVFHQNOB-OAHLLOKOSA-N 423.517 3.452 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@H]2C[C@@]2(C)[C@H](CC[C@]24CCC(=O)O4)[C@H]13 1857525446 JUKPWJGBANNWMW-AXEMNKABSA-N 414.498 3.125 30 50 HGEA O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12 1225953 OYYIBICXDVRICQ-YPHDTHBOSA-N 423.424 3.135 30 50 HGEA biogenic CC#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1 76973267 HRWFWPYEKSSCCX-UHFFFAOYSA-N 424.497 3.344 30 50 HGEA COc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 1217077 IVDPPASRKWHVQM-RQZCQDPDSA-N 403.685 3.424 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1cccc(F)c1)C2 14733039 FXWJSXWXARUOGT-GOSISDBHSA-N 414.550 3.044 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CN2CCOCC2)c(C)s1 19931985 ZMAZWQSSUYXVAW-OAQYLSRUSA-N 416.543 3.030 30 50 HGEA C#CCCC1(CCNC(=O)c2ccc(=O)n(CCOc3ccccc3Cl)c2)N=N1 2325893587 GWYJKPMPOXNCCG-UHFFFAOYSA-N 412.877 3.276 30 50 HGEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(Cc2nc(C(F)(F)F)cs2)C1 328603302 FNCSTRWWRGJUHI-NSHDSACASA-N 417.457 3.216 30 50 HGEA Cc1ccc(CN(C)S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 1857785277 CCHRRQZKVCWSLW-UHFFFAOYSA-N 401.337 3.115 30 50 HGEA O=[N+]([O-])c1ccc(/C(C[n+]2ccccc2)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 104263915 NOFRPCFRGPNYEB-DYTRJAOYSA-N 423.365 3.215 30 50 HGEA CC(C)(O)C#Cc1cccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 952971366 OCTDREJSTMBYOC-UHFFFAOYSA-N 405.523 3.381 30 50 HGEA C#CCCC1(CCC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)N=N1 2325894839 SMZRHJSYHBNNHN-UHFFFAOYSA-N 406.408 3.346 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 4312260 ACMUHDOHKLSYBI-UTKZUKDTSA-N 423.465 3.461 30 50 HGEA C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3cc(OC)ccc3OC)n2)c1C 12279544 BEGSRVLPRCWZDM-UHFFFAOYSA-N 419.485 3.469 30 50 HGEA COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C(=O)C[C@@]13C 257348603 HISHZYNDXGKOJS-BDQYEZJRSA-N 404.503 3.060 30 50 HGEA COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCC(=O)O 2942425 ZETCFPVFKQORJM-UHFFFAOYSA-N 417.211 3.384 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1cccs1 4756078 HFPMPMJTRIIVEY-QGZVFWFLSA-N 418.540 3.110 30 50 HGEA COCCn1cc([C@H]2[C@H](C/N=C(/O)c3ccsc3)CC(=O)N2C(C)(C)C)cn1 328607792 XDVOQVBEVAJJHL-MAUKXSAKSA-N 404.536 3.284 30 50 HGEA COc1cc(OC)c(-c2nc3c[n+](CC(=O)c4ccccc4)ccc3n2C)cc1OC 13154990 ZTRZHWQBKZSVOF-UHFFFAOYSA-N 418.473 3.437 30 50 HGEA O=C(C[C@@H]1S/C(=N\c2ccccc2F)N(C2CCC2)C1=O)NCC(F)(F)F 1875265372 WARGXVDWFLWXKG-SXNXEAAASA-N 403.401 3.378 30 50 HGEA COc1ccc(CN2CC[C@@H](N=c3ccn(-c4ccc(C#N)cc4Cl)[nH]3)C2=O)cc1 2325776753 UAZOZJXFGMBHNN-LJQANCHMSA-N 421.888 3.041 30 50 HGEA C#Cc1cccc(C(=O)N2CCC[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2)c1 11997272 GJNGPSJIGKEZTO-QFIPXVFZSA-N 406.526 3.464 30 50 HGEA O=C(NCC#Cc1ccc(C(F)(F)F)cc1)N1CCN(c2c(F)cncc2F)CC1 1875353412 RSUAZKFKEPKDOM-UHFFFAOYSA-N 424.373 3.262 30 50 HGEA O=C(NOC(=O)c1cccc(I)c1)c1ccc(Cl)cc1 1197896 LUNVKCIHRMBGOJ-UHFFFAOYSA-N 401.587 3.446 30 50 HGEA C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1)S(C)(=O)=O 2886121 IYSMYCFYAFMXLL-UHFFFAOYSA-N 415.515 3.029 30 50 HGEA C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(OCC)cc3)nn2c1=O 16701203 KHUSPRBKWZWCLG-XMHGGMMESA-N 405.479 3.329 30 50 HGEA C[C@@H](C#C[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1 43191265 FHBYTNCFNYFUMS-OKILXGFUSA-N 412.354 3.297 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1)[C@@H]1C[C@@H]31 245226943 TTXFRXHXLOPRKT-LEEIFHJUSA-N 421.384 3.381 30 50 HGEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccccc3)NC2=O)cc1 5102113 GKPGWNUOQPRGKR-MAKCPWPFSA-N 410.499 3.426 30 50 HGEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3cccn3-c3cccnc3)CC2)C1=O 11912330 LNMGLXYAYAFOBX-XMMPIXPASA-N 421.545 3.361 30 50 HGEA C#CCN(C)C(=O)c1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1=O 215327935 ISDBERHJOBRQPD-UHFFFAOYSA-N 403.282 3.180 30 50 HGEA C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1OCC 245226999 VSXSWWHUESONNS-WNIYFNKBSA-N 424.884 3.138 30 50 HGEA COC1=CC(=O)[C@]2(C)CC=CC[C@@H]2[C@H]1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C 257356589 JCPAETBFOQLXNO-DIBNTXAYSA-N 422.543 3.182 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H](Cc2ccccn2)[C@@H]2COc3ccccc3O2)N=N1 1875381727 FQAKOPHJPJAARG-RXVVDRJESA-N 404.470 3.305 30 50 HGEA C#CCOc1c(I)cc(/C=C2/C(=O)ON=C2C)cc1OCC 408942650 ZWCLBZQMFGSBGD-KPKJPENVSA-N 411.195 3.018 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 6309454 HVOLCKSBNPGXAP-SFHVURJKSA-N 414.389 3.267 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 104317790 YTLXKLVBJVXWPN-PLQHKKHDSA-N 403.394 3.242 30 50 HGEA COc1ccc(CC(=O)N[C@H]2CCC[C@@H](CNC(=O)c3cccc(C#N)c3)C2)cc1 1857693556 BNILUSFJEFUCPD-CTNGQTDRSA-N 405.498 3.214 30 50 HGEA O=[N+]([O-])c1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccc(F)cc3)o2)cc1 17091795 WKFFMQDUCMAXCJ-JAIQZWGSSA-N 419.390 3.218 30 50 HGEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 1004083 TXSWDIUUXDAHOU-UHFFFAOYSA-N 400.500 3.239 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 2905011 QNTMACGIBRMPJB-IBGZPJMESA-N 414.458 3.388 30 50 HGEA C=CCCC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 11790411 XWEMAHZLQYSLSX-UHFFFAOYSA-N 421.472 3.237 30 50 HGEA COC(=O)[C@@H]1CCN2C(=O)N(c3ccc(N=C(C)O)cc3C(F)(F)F)C(=O)[C@H]2C1 328594893 FQDBQYLVALQBOX-QMTHXVAHSA-N 413.352 3.034 30 50 HGEA CNC(=O)C[C@@H]1S/C(=N/c2ccccc2OC)N(Cc2ccc(F)c(F)c2)C1=O 1875256106 NOOZSLJQEVYZRF-OVJLLXBISA-N 419.453 3.241 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 18043477 HIJHKAGKOMPAQJ-IBGZPJMESA-N 414.889 3.489 30 50 HGEA CC(C)(C)OC(=O)N1CCC2(CCN(CC(=O)NC3(C#N)CCCCC3)CC2)CC1 170611992 HKGHIXRTHASSHC-UHFFFAOYSA-N 418.582 3.442 30 50 HGEA Cc1ccc2c(-c3ccccc3)nc(N/N=C/[C@@H]3C=c4ccccc4=NC3=O)nc2c1 253432650 MFDHTSDBMQDYNF-CRXVIZHGSA-N 405.461 3.260 30 50 HGEA CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc([N+](=O)[O-])c1O 1184552 ISHFFRMECJGYAZ-ZVBGSRNCSA-N 414.443 3.232 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 2801454 BZPCQXXOPZSIQG-HXUWFJFHSA-N 413.470 3.021 30 50 HGEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 11814547 POGSXXDXJGZJDQ-QHCPKHFHSA-N 419.525 3.370 30 50 HGEA Cn1c(B2OC(C)(C)C(C)(C)O2)cc2c(B3OC(C)(C)C(C)(C)O3)cc(Cl)cc21 169936420 HJRPKIBXUGLANV-UHFFFAOYSA-N 417.551 3.430 30 50 HGEA in-vitro N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccccc2Cl)c1 754773124 PPRRDHYSVGBDIC-UHFFFAOYSA-N 413.680 3.022 30 50 HGEA CNC(=O)C[C@H]1S/C(=N/c2ccccc2F)N(Cc2ccc(F)c(F)c2)C1=O 1875256144 ZWUWQPYYABQQMP-KGWRKDBXSA-N 407.417 3.372 30 50 HGEA Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987743 QCCSMYYQOFOSBF-UHFFFAOYSA-N 406.876 3.255 30 50 HGEA Cc1ccc(-c2ccc(C=NNc3ccc(S(N)(=O)=O)cc3)o2)c([N+](=O)[O-])c1 245204261 JCBXVJKONJDCCV-UHFFFAOYSA-N 400.416 3.257 30 50 HGEA C#CCCC1(CCC(=O)NCc2cccc(N3C(=O)NC4(CCCC4)C3=O)c2)N=N1 1875369170 XKQSDRWQQWNAOY-UHFFFAOYSA-N 407.474 3.028 30 50 HGEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1 13570465 BRCBWIMGDGSNJU-HXUWFJFHSA-N 409.486 3.010 30 50 HGEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)C1=O 299769722 UAPKNKLVYVZQTC-DEOSSOPVSA-N 420.513 3.364 30 50 HGEA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NC1CCN(c4ncccc4C#N)CC1)(C3)C2 1506396425 AOFYVIPPSKINKS-TXCSNJEZSA-N 408.546 3.150 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1 5151877 JWKQMOMNGNJFCY-VLIAUNLRSA-N 408.454 3.020 30 50 HGEA CO[C@@H]1O[C@]23CCC4=CC(=O)CC[C@@]41[C@@H]2CC[C@@]1(C)[C@@H]3CC[C@H]1C(=O)COC(C)=O 257349027 KYCSMXZCYIJRPH-XVGNDHSASA-N 416.514 3.372 30 50 HGEA C#Cc1ccc([C@H]2CCCN2C(=O)[C@@H](Cc2cccc(F)c2)n2nnnc2C)cc1 2325829789 SIBFUDKNWZOXLC-FGZHOGPDSA-N 403.461 3.249 30 50 HGEA COc1cc(CN2CCc3c(cnc(C)c3C#N)C2)ccc1OCCN1CCCC1 55107729 CCHRVFMTHZEODJ-UHFFFAOYSA-N 406.530 3.303 30 50 HGEA C=CCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S 5667895 VAYPYXBKJOHSLS-FYWRMAATSA-N 412.540 3.072 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2cccc(C)c2)c1=O 12132939 WPYDEDVDPPLQPU-UHFFFAOYSA-N 415.493 3.051 30 50 HGEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 20057407 BXHXRJOYBKUYND-SFHVURJKSA-N 410.382 3.038 30 50 HGEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)c1 252327524 LPJCPSTWBLIBFO-USVNVPNISA-N 402.406 3.032 30 50 HGEA CC(C)/N=C(/O)c1cnn2c1C[C@@H](CNC(=O)c1ccc(-n3cccc3)cc1)CC2 328604836 LHSFLDBOULARNE-KRWDZBQOSA-N 405.502 3.379 30 50 HGEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1ccc(C(F)(F)F)cc1)C2 14534312 ALGKUZDOFIQPIL-INIZCTEOSA-N 406.452 3.437 30 50 HGEA C#CCN(Cc1ccco1)C(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 11841889 APQICSRRXOKYIB-QHCPKHFHSA-N 412.461 3.061 30 50 HGEA C#Cc1cc(F)c(NC(=O)C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c(F)c1 802552664 YCZGRDYCQVRODO-UHFFFAOYSA-N 406.392 3.077 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 9243973 UJMPFAXNPCDYPE-KXBFYZLASA-N 408.410 3.352 30 50 HGEA N#Cc1cccnc1N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 95500310 IXWSRNHREAEYOR-UHFFFAOYSA-N 403.530 3.299 30 50 HGEA CCc1ccc(/C=N/N2C(=O)[C@@H](CC(=O)NCc3ccccc3)S/C2=N/C)cc1 229869928 DQBKZRDPSCHSPA-FEAJTPMQSA-N 408.527 3.219 30 50 HGEA CC(C)(O)C#Cc1cccc(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c1 828172204 NPJULHBYSLTXPN-DEOSSOPVSA-N 402.538 3.124 30 50 HGEA COc1cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1C#N 8914867 BFPCZZWMKMJSIC-SOFGYWHQSA-N 420.381 3.013 30 50 HGEA CN1CCC(N2CCN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2CCO)CC1 104323311 VXGDAGDHVYEYTP-HHHXNRCGSA-N 417.597 3.049 30 50 HGEA C[C@@H]1C[C@@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(Cl)cc1 1875380960 FWBCBGSVONNGRU-PBHICJAKSA-N 403.935 3.432 30 50 HGEA COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)ccc1O 1413155 VGCYNDYUDJFFDK-INIZCTEOSA-N 419.231 3.047 30 50 HGEA CCOC(=O)c1sc(N)c(C#N)c1CN1C[C@@H]2CN(C)[C@H](c3ccccc3)[C@H]2C1 252669837 IUFBFCXCBJDTAV-VDZJLULYSA-N 410.543 3.113 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9413162 MPIPCOUNYCBNBQ-HKUYNNGSSA-N 408.410 3.352 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 826255 TZGLDJQIROTKCV-GOSISDBHSA-N 415.486 3.489 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1cccnc1 5025188 UITDJXPNEMUXRU-UHFFFAOYSA-N 411.487 3.274 30 50 HGEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 17138499 NAXXROMCXCZDOO-SFHVURJKSA-N 410.382 3.038 30 50 HGEA CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1 29039424 DXPSQKSTVIVZLV-UHFFFAOYSA-N 406.534 3.127 30 50 HGEA Cc1c(NC(=O)/C(O)=C/C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 95545336 UVIFIGNKPQXKFU-PDGQHHTCSA-N 411.845 3.401 30 50 HGEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2ccccc2[nH]c1=O 217923472 DDNGITNEZQVRHB-OAHLLOKOSA-N 403.390 3.066 30 50 HGEA biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cnn(C)c3)CC(=O)O4)C2=O)cc1 218125079 GWQBPUCXONKGNR-DUPIZPNJSA-N 402.406 3.486 30 50 HGEA biogenic CCOC(=O)c1sc(N)c(C#N)c1CN1C[C@@H]2CN(C)[C@@H](c3ccccc3)[C@H]2C1 252669836 IUFBFCXCBJDTAV-IEZWGBDMSA-N 410.543 3.113 30 50 HGEA C[C@H]1Oc2ccc(-c3cs/c(=N/C4CC4)n3/N=C/c3cccnc3)cc2NC1=O 1875254171 BTNMRXUMCOCRPJ-FGEIDHTASA-N 405.483 3.276 30 50 HGEA Cc1nn(-c2cccc(CN)c2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1 1875384091 LIUOBYNZKIWLMD-YZSQISJMSA-N 402.546 3.100 30 50 HGEA C#CCCC1(CCC(=O)NC2CCC3(CC2)CN(C(=O)OC(C)(C)C)CCO3)N=N1 2325894836 SIKCMHOUKOOYRV-UHFFFAOYSA-N 418.538 3.407 30 50 HGEA CN(/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1 17919598 LKSDGCCCSYBLJA-QZQOTICOSA-N 414.508 3.143 30 50 HGEA COc1cc(CN2CCC(C#N)CC2)ccc1OC[C@H](O)CN1CCCCCC1 95523555 RFZRMGSIJOHQNK-OAQYLSRUSA-N 401.551 3.046 30 50 HGEA CC(C)C(=O)N1CC[C@H](NC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)C1 1875256702 KTWAMWPZOLSOSB-SFHVURJKSA-N 416.953 3.191 30 50 HGEA Cc1c(C#N)c(-c2ccc(C(=O)N3C[C@@H](CO)O[C@H](C)C3)cc2)nc2ccccc12 2356146351 BZAMMCOUBFASMN-BEFAXECRSA-N 401.466 3.304 30 50 HGEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)cc2Br)cc1 5073289 VPVSNSUOYVREHK-UHFFFAOYSA-N 413.655 3.354 30 50 HGEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1cccnc1)C2 14745842 URMYMEGMNXRZOE-HXUWFJFHSA-N 407.562 3.170 30 50 HGEA C=CCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 2064856 HEJPVSHYAACFDJ-UHFFFAOYSA-N 423.332 3.255 30 50 HGEA Cc1ccccc1-n1c(C)cc(/C(O)=N/[C@@H]2CCC[C@@H]2CNS(C)(=O)=O)c1C 328589432 RBIWRSZXTJFSTP-IEBWSBKVSA-N 403.548 3.425 30 50 HGEA CC[C@@H]1SC(/N=C(\O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)=NC1=O 17014882 IKLWPGJDFHEZAK-SJORKVTESA-N 421.478 3.258 30 50 HGEA Cn1nccc1[C@H](O)C1CCN(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1 1215474728 FHRSJVITIPKMEK-QGZVFWFLSA-N 407.396 3.288 30 50 HGEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 8904827 KCISJCAAFLLEOV-QGZVFWFLSA-N 420.356 3.307 30 50 HGEA CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc3c(c2)OCO3)C1=O 9296114 JPPZCXRHXUFWKL-BOPFTXTBSA-N 423.446 3.277 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1ccc(F)c(Cl)c1 19857026 IHWQESJFYWKXOQ-LRDDRELGSA-N 420.890 3.298 30 50 HGEA C=CC[C@]1(CO)C[C@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@@]32C)OCCO4)[C@H]1O 253589901 AKACFWMKYJMPSU-AJSVUVGVSA-N 420.546 3.123 30 50 HGEA O=S(=O)(c1ccccc1F)N1CCC(C(O)=Nc2ccc3nc[nH]c3c2)CC1 328591554 HERHEFCUMPCNII-UHFFFAOYSA-N 402.451 3.391 30 50 HGEA COc1ccccc1N1CCN(/N=C/c2cc(Br)c(O)c(OC)c2)CC1 1214898 GUTGRDXLZXMSKL-FYJGNVAPSA-N 420.307 3.328 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1C 17044730 FENCDWRFWMCUMI-GOSISDBHSA-N 400.500 3.205 30 50 HGEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccs3)NC2=O)cc1 18082731 AOMWYBBDZBSKRD-SKCQWOFPSA-N 402.501 3.097 30 50 HGEA Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 19929605 XGOJYWJCPLXOME-OAQYLSRUSA-N 423.513 3.317 30 50 HGEA C/N=C1\S/C(=C\c2c(C)n(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1C 225385958 HQHOVAREJMNCMW-ALUZUPNRSA-N 422.510 3.391 30 50 HGEA CCOC(=O)CN1C(=O)[C@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21 2310237 YJAHQXJKJUCIIQ-CDXVOWIZSA-N 405.450 3.013 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 17180867 XOMRVGCPZAGBPJ-LJQANCHMSA-N 409.442 3.043 30 50 HGEA CC(C)c1nc([C@@H](Cc2ccccc2)N/C=C2/C(=O)Oc3ccccc3C2=O)n[nH]1 828327406 RNNZLONZWSJMNW-VJSYINPZSA-N 402.454 3.487 30 50 HGEA O=C(NCC/N=C/c1ccc(Br)cc1)c1c(O)c2ccccc2oc1=O 3082357 VXFOSDPYDCISBW-SRZZPIQSSA-N 415.243 3.110 30 50 HGEA COc1cc(CNCc2ccccc2)cc(I)c1OCC#N 2741107 WEROIUFEDPERBK-UHFFFAOYSA-N 408.239 3.492 30 50 HGEA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(B2OC(C)(C)C(C)(C)O2)n1 205731527 MPDGREDXDDKJJG-UHFFFAOYSA-N 421.303 3.452 30 50 HGEA CC(=NNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)[nH]1)c1ccc(F)cc1 253476407 JKBUHEFQZHBNRE-UHFFFAOYSA-N 413.434 3.484 30 50 HGEA N#Cc1cnn2c(=O)nc(SCc3cc(Br)cc(Cl)c3F)[nH]c12 2325863734 VGKJNEPWMGXBMS-UHFFFAOYSA-N 414.647 3.137 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 19774722 YWZMCZWSMRZVPT-SFHVURJKSA-N 401.459 3.186 30 50 HGEA C=CCC(C)(C)CCN=c1cc[nH]cc1S(=O)(=O)N1CC[C@@H]([C@H]2CCCO2)C1 1875342715 DPEPBNDNSDSYMN-IEBWSBKVSA-N 407.580 3.097 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H](C(=O)O)c2c(C)nn(Cc3ccccc3)c2C)N=N1 2325900951 OQJPRILCAQGABR-HXUWFJFHSA-N 407.474 3.146 30 50 HGEA Cn1cc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2ccc(Cl)cc2)cn1 2730748 UUUMLJOSJYORGZ-CYBMUJFWSA-N 408.771 3.379 30 50 HGEA CN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 8396234 JLEXTZGYTDNZBY-MRXNPFEDSA-N 417.874 3.341 30 50 HGEA N#CCOc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4sccc34)C2)cc1 742628245 SBWJWHBPSHGRQX-INIZCTEOSA-N 407.499 3.126 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccncc1 731699 HALFGOFYPXWITJ-UHFFFAOYSA-N 408.487 3.215 30 50 HGEA O=C(O)C[C@@H]1SC(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)=NC1=O 6998975 WOOHUIMYZJQQAT-VFJJTOLMSA-N 422.260 3.105 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3F)[C@@H](CCO)C2)s1 107100582 KAQWVXVWQTYQST-IBGZPJMESA-N 416.562 3.078 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(CC(=O)N2CCc3ccccc32)C1 1875250318 OJNVUKZFCATLKF-LJQANCHMSA-N 405.498 3.247 30 50 HGEA C#CCCC1(CCC(=O)N2CCC(C(=O)OCC)(C(=O)c3ccccc3)CC2)N=N1 2325894930 YQVDLAFTCOTCPE-UHFFFAOYSA-N 409.486 3.397 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccs1 239173928 OXXABRSZRPTLBM-DJCROIMJSA-N 403.500 3.313 30 50 HGEA C#CCCC1(CCNC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)c2ccccc2)N=N1 2325893619 KUFWXOOPOIADRJ-FQEVSTJZSA-N 404.470 3.248 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1 9110546 VJGGEPNIVYNMGC-GOSISDBHSA-N 401.846 3.309 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1F 6157325 FQBDVQQPVJWYTM-FQEVSTJZSA-N 419.412 3.403 30 50 HGEA N#Cc1ccc(N2CCC(C(=O)NCc3cc(Br)ccc3F)CC2)nc1 1875258100 ZSNRAXPJFNCCTP-UHFFFAOYSA-N 417.282 3.388 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cnccn1 2865802 VAMOAYLMUJTSST-UHFFFAOYSA-N 404.858 3.444 30 50 HGEA COc1ccc(C/C(N)=N/OC(=O)COc2ccc(C)cc2Br)cc1 4551540 POQXGUOEGHIDKR-UHFFFAOYSA-N 407.264 3.203 30 50 HGEA C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 1161545 IATVRRDDMLAEOI-CPNJWEJPSA-N 422.462 3.382 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1 19582306 LYFGUONZYIXXMY-QGZVFWFLSA-N 415.471 3.186 30 50 HGEA N#Cc1cccc(-n2ccc(C(=O)N3CCC[C@H]3c3cccc4c3OCCO4)n2)c1 409639711 DVGSJWQGFOMVCL-FQEVSTJZSA-N 400.438 3.492 30 50 HGEA C=CCN1C[C@H](C(=O)NC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)CC1=O 952961223 ZBJLUONLXFYKQP-HSZRJFAPSA-N 417.553 3.469 30 50 HGEA Cc1cccc(/N=C(/N/C(N)=N/C(=O)c2ccccc2)Nc2nc(C)cc(C)n2)c1 2361191 PRKJTXMEVOGAQO-UHFFFAOYSA-N 401.474 3.246 30 50 HGEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)C1=O 11972266 PLQBIRBYFYELEY-DEOSSOPVSA-N 422.529 3.226 30 50 HGEA C[C@@H](/N=C(O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1)C(=O)O 82076814 XVRGQBQUYVSWLI-QQMDNXKGSA-N 407.220 3.243 30 50 HGEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 8818313 GFBWSSKAYMIFBC-FQEVSTJZSA-N 420.421 3.470 30 50 HGEA CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3)NC2=O)cc1 15231774 FGNGVMHZHRVSRX-QGZVFWFLSA-N 411.483 3.420 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccncc1 20119921 AFLUOEZOHXDAHM-HXUWFJFHSA-N 409.486 3.010 30 50 HGEA C=CCN(CC=C)C(=O)c1cc(-c2cc(OC)ccc2OC)cc(-n2cnnn2)c1 11909111 BNNDNLPCUGBJFT-UHFFFAOYSA-N 405.458 3.161 30 50 HGEA CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc(N)c(C#N)c(N)c32)cc1 19931944 ZXLCQZLFOSAPPF-KRWDZBQOSA-N 403.486 3.351 30 50 HGEA C#CCCC1(CCNC(=O)Cn2c(CNC(=O)OC(C)(C)C)nc3ccccc32)N=N1 2325900417 YCECQSOHJFIDJH-UHFFFAOYSA-N 424.505 3.143 30 50 HGEA CNC(=O)C[C@@H]1S/C(=N/c2ccccc2F)N(Cc2ccc(F)c(F)c2)C1=O 1875256145 ZWUWQPYYABQQMP-UAFKWENTSA-N 407.417 3.372 30 50 HGEA C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)n3ccccc3nc2=O)cc1OC 205961498 WBDHGNQYCDTBPZ-INIZCTEOSA-N 424.453 3.059 30 50 HGEA COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(F)cc3)C2=O)cc1 100068126 PSERZWBHLSCITM-UXHMZNKVSA-N 414.462 3.148 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 19939178 WUQOHPHWAZFJCE-IBGZPJMESA-N 414.889 3.489 30 50 HGEA C#CCCC1(CCNC(=O)[C@H](NC(=O)c2ccc(OC)cc2)c2ccccc2)N=N1 2325893620 KUFWXOOPOIADRJ-HXUWFJFHSA-N 404.470 3.248 30 50 HGEA CCN/C(=N\c1ccccc1OC)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 4524747 KHNJRSROSSCXMY-QGZVFWFLSA-N 401.463 3.497 30 50 HGEA CC#CCN(Cc1ccco1)Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F 19720721 FIJHRKQFXOMMQA-UHFFFAOYSA-N 415.490 3.093 30 50 HGEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 2896767 UOYQQMZLVACTFM-LJQANCHMSA-N 413.470 3.410 30 50 HGEA C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)SC1=S 12343637 HTDIRYZRGLDSCQ-GHXNOFRVSA-N 414.302 3.300 30 50 HGEA CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1 953020821 ILUFDLFVFFUVQX-MRAVEKNJSA-N 404.547 3.418 30 50 HGEA biogenic C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(Br)c2)C1=O 1164779 LKLZWRKMQGYMIL-NTEUORMPSA-N 424.272 3.061 30 50 HGEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)c1 754786761 PQKRHMMXYGMGKT-UHFFFAOYSA-N 413.680 3.022 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccn1 20029250 YLHQWILBEFSBNQ-QGZVFWFLSA-N 414.531 3.075 30 50 HGEA C=CCOC(=O)NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 66327967 YIVBOSPUFNDYMF-HXUWFJFHSA-N 424.453 3.281 30 50 HGEA biogenic COc1ccc(OC)c(/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S2)c1 1261208 PNEYNDDAJINSKS-MRXNPFEDSA-N 403.435 3.091 30 50 HGEA N/C(=N\c1ccccc1)S[C@@H]1CC(=O)N(c2cccc(Br)c2)C1=O 4719661 SPKHIEALBDGRFS-CQSZACIVSA-N 404.289 3.461 30 50 HGEA CN(C)c1ccc(-c2cncc(/C(O)=N/C[C@@H]3CCn4ncc(C(=N)O)c4C3)c2)cc1 328602572 CDNAAOJWAYEHCO-OAHLLOKOSA-N 418.501 3.462 30 50 HGEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CC[C@H](c2ccc3c(c2)OCO3)[C@@H](O)C1 1615702783 BBZMGAWQFGIKIT-KNQAVFIVSA-N 419.477 3.299 30 50 HGEA C#CCCC1(CCNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)N=N1 2325893742 YBQFIYNCNCIQBQ-UHFFFAOYSA-N 417.391 3.255 30 50 HGEA COc1ccccc1N1CCN(c2ncccc2CNc2cc(C#N)ccn2)CC1 67727352 YEZMAAZXJQZSBH-UHFFFAOYSA-N 400.486 3.296 30 50 HGEA CCn1c(NS(=O)(=O)c2cccc(C#N)c2)nc2cc(Br)ccc21 225533793 XIDKJHUYUADEDT-UHFFFAOYSA-N 405.277 3.491 30 50 HGEA O=C(N=C1SC2=C(CCCC2)C1=C(O)N[C@H]1CCS(=O)(=O)C1)c1cccs1 2082940940 YWFJBCCNEDHOPV-NSHDSACASA-N 424.569 3.408 30 50 HGEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O 8195799 FAJQECJDROUZDC-POKNLVKOSA-N 400.529 3.292 30 50 HGEA C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3 248190539 KNHAGVYCOPWNHY-XZLOLGPPSA-N 404.260 3.155 30 50 HGEA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CCc1c(C)nc(O)c(C#N)c1C 824407151 BQUQLTZGORSRQN-RBBKRZOGSA-N 404.514 3.351 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1I 19314941 WSJJOIXVRZCAKA-INIZCTEOSA-N 423.250 3.432 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1 19535786 MMMTUZMYSSZTSB-INIZCTEOSA-N 423.250 3.432 30 50 HGEA CCOC(=O)[C@@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)cc1 100658387 JTNUEDZPMSVGIU-IXDOHACOSA-N 409.276 3.420 30 50 HGEA N#Cc1c(N)nc(N2CCC[C@@H](O)C2)c(C#N)c1[C@@H](C#N)Cc1ccc(F)cc1Cl 229699720 VVOGDOXCMLHAHO-UKRRQHHQSA-N 424.867 3.011 30 50 HGEA Cc1c(I)cnc(N2CCC(c3ccnnc3)CC2)c1C#N 2325854230 TVDUJSXTCGDXSL-UHFFFAOYSA-N 405.243 3.040 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 17138002 ZXRRXGZYKPEPQZ-JOCHJYFZSA-N 420.509 3.296 30 50 HGEA CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(/C(O)=N/CC(C)(C)c2cccs2)C1 328604812 LDFDCUHCAJSOKS-AWEZNQCLSA-N 403.552 3.244 30 50 HGEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccco3)CC2)C1=O 12280713 GQKHUMPGVXNERC-VWLOTQADSA-N 419.525 3.438 30 50 HGEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 252586478 QHLRBVOSMWBPDF-SIKLNZKXSA-N 419.525 3.463 30 50 HGEA CCOc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 6508028 IKLLMEMBTRSYMI-ZFJBLLOBSA-N 410.499 3.344 30 50 HGEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)O1 13594291 MBQKLYHMXALUBD-INIZCTEOSA-N 416.493 3.113 30 50 HGEA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)c1 14964339 LECNNSRQXIMEKR-OAQYLSRUSA-N 404.510 3.382 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CCc2cc(Cl)no2)C1 1857713519 ZIJYKFZYMWFUMO-HNNXBMFYSA-N 403.866 3.458 30 50 HGEA C=CC[C@@H](CO)CNC(=O)CSc1nc2ccccc2nc1N1CCC(C)CC1 2325723706 JZWNHHUDUWXRMK-QGZVFWFLSA-N 414.575 3.259 30 50 HGEA CC(C)(C)NC[C@@H](O)CO/N=C(\c1ccncc1)c1ccc(Br)cc1 2479088 GNLYRQBOASUZRU-USMQXWLVSA-N 406.324 3.362 30 50 HGEA CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 4412809 OGVQJVBGJBJJDR-UHFFFAOYSA-N 400.841 3.272 30 50 HGEA CCOC(=O)c1ccc(N[C@@H]2C=CC(=O)[C@@H]2Nc2ccc(C(=O)OCC)cc2)cc1 6026562 ZGLGOGKPSFZBJV-TZIWHRDSSA-N 408.454 3.440 30 50 HGEA Cc1ccc(S(=O)(=O)/N=C2\C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1 18213201 HDOKKAMQZREOLG-XQNSMLJCSA-N 410.480 3.164 30 50 HGEA aggregator,in-vivo O=[N+]([O-])c1ccc(/C=N\CCOCCOCC/N=C\c2ccc([N+](=O)[O-])cc2)cc1 100478906 XMUJQVJETMZBRK-BMJUYKDLSA-N 414.418 3.074 30 50 HGEA C=CCNC1CCN(c2ccc(CC(=O)NCCc3ccccc3OC)cc2)CC1 12208343 PAQMQHFVFGHFKU-UHFFFAOYSA-N 407.558 3.341 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 19949612 AUHFZAHUJDENCP-KRWDZBQOSA-N 415.471 3.186 30 50 HGEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc2c(c1)OCO2 4736414 FDTSXDKVICXXQI-UHFFFAOYSA-N 415.500 3.356 30 50 HGEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 16975899 AHJNOEXWJJUKCY-GOSISDBHSA-N 410.382 3.038 30 50 HGEA CC1(C)OB(c2cc(Br)c(B3OC(C)(C)C(C)(C)O3)s2)OC1(C)C 169746551 BAEDDMMLLGEBGP-UHFFFAOYSA-N 414.967 3.109 30 50 HGEA in-vitro C[C@H]1C[C@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(F)c(F)c1 1875381012 HFSOSYTXZCRXOS-DZGCQCFKSA-N 405.470 3.056 30 50 HGEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 9044767 ZCZVZSWKEHAHCH-CQSZACIVSA-N 412.383 3.131 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 19300852 VKIIWNUKHQPRCD-SFHVURJKSA-N 414.414 3.101 30 50 HGEA C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3nnc(O)c4ccccc34)c2C#N)C1 952962024 WHKBARGANNXIBJ-LLVKDONJSA-N 422.466 3.189 30 50 HGEA O=C1COc2ccc(C(=O)COc3ccc4c(c3)O/C(=C/c3ccco3)C4=O)cc2N1 218084222 ULQITUOIHVUKAC-UFFVCSGVSA-N 417.373 3.488 30 50 HGEA biogenic COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1cccn1C)C2=O 253412978 SQGQEYVPHWKSDS-HPKGMJOESA-N 404.422 3.437 30 50 HGEA biogenic C=CCn1c(CNC(=O)CCn2ccc(C)n2)nnc1SCc1cccc(C)c1 12283233 NBCYFSSUTZOISK-UHFFFAOYSA-N 410.547 3.276 30 50 HGEA COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC(C)=O 13563156 UHPABRWOQMBCKG-BUVRLJJBSA-N 411.502 3.089 30 50 HGEA O=C(C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccccc1F 17889319 OWWPVAYWCXAOEA-OAKZWBAKSA-N 410.474 3.483 30 50 HGEA O=C(C[C@@H]1CCS(=O)(=O)C1)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F 225489835 KHXGAOQKUSRMLM-LURJTMIESA-N 408.291 3.130 30 50 HGEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3nsc4ccccc34)CC2)cc1 1506398718 FKPLKOCOHHASRZ-UHFFFAOYSA-N 405.523 3.381 30 50 HGEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2Cl)NC1=O 15857451 JFFFFETYUCHFHU-PPAWOMOGSA-N 417.874 3.315 30 50 HGEA CO[C@@](F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F 2191419 UKEKDXCEMCJARX-HNNXBMFYSA-N 407.389 3.367 30 50 HGEA C=CCNC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 2812894 IQDPYOPYXXCWQS-UHFFFAOYSA-N 413.326 3.487 30 50 HGEA COC(=O)COc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccccc2)cc1 4700982 CPQWMMIZLDIJSU-CPNJWEJPSA-N 407.422 3.116 30 50 HGEA CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 4213372 JKQQZJHNUVDHKP-FQJIPJFPSA-N 406.494 3.472 30 50 HGEA biogenic,in-man COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1O 19772496 ZIKSLMBISIHCGH-QVKFZJNVSA-N 413.470 3.091 30 50 HGEA Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)o1 1775965075 UEDRXVXHBINJNA-UHFFFAOYSA-N 422.510 3.028 30 50 HGEA CCc1nc(SCC(=O)N2CCC[C@H]2C(=O)O)c(C#N)c(C(F)(F)F)c1C 8382731 ZVPGIHNEXRMOMF-LBPRGKRZSA-N 401.410 3.011 30 50 HGEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 13123431 NRJXBYNNCBGZQJ-JOTOCRJQSA-N 409.438 3.360 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCc1cccs1)C2 14731905 JUBKCEBOFZXEEN-MRXNPFEDSA-N 416.616 3.009 30 50 HGEA N#Cc1ccc(S(=O)(=O)Nc2cc3ccc(Br)cn3n2)cc1Cl 170617375 UKEZAONVPDSIBS-UHFFFAOYSA-N 411.668 3.423 30 50 HGEA C=CCNC(=S)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 12382836 HTMPITSMAODBFR-UHFFFAOYSA-N 413.591 3.110 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1 19535783 MMMTUZMYSSZTSB-MRXNPFEDSA-N 423.250 3.432 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccccc2c1=O 2849175 CLWJXXCIIXTXKA-UHFFFAOYSA-N 411.483 3.331 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1O 2855419 BPHVSLLOWAFFJF-UHFFFAOYSA-N 424.482 3.339 30 50 HGEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)cc(OC)c1OC 9331850 SYRKLRCBJVWTBL-VXLYETTFSA-N 415.431 3.424 30 50 HGEA CN1CCC(CN(CCc2ccccc2)C(=O)c2ccc(C#CC(C)(C)O)o2)CC1 11873973 XZCPBTHRVNSIJB-UHFFFAOYSA-N 408.542 3.429 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 6786088 CJXIOBHFDUSUOE-FQEVSTJZSA-N 411.454 3.319 30 50 HGEA O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccccc3Cl)c2)NC1=O 16115242 AVFQWMVQOVHLSM-PPAWOMOGSA-N 417.874 3.315 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 239433930 YTLXKLVBJVXWPN-WDYSCTGBSA-N 403.394 3.242 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 33936433 OQOZRMVFEHAYCX-LLSQANQASA-N 415.461 3.392 30 50 HGEA N#Cc1ccc(CN2CCC(NC(=O)CC3(n4cccc4)CCOCC3)CC2)cc1 409413083 BMHKTPRDYPWMRI-UHFFFAOYSA-N 406.530 3.036 30 50 HGEA CCCCCCCCCCOc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 49881425 QYJHUOZDBUEKQC-UHFFFAOYSA-O 424.391 3.175 30 50 HGEA in-vitro C#CCCC1(CCNC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccncc2)N=N1 2325893687 SCJKBJCESUQFKN-FCHUYYIVSA-N 401.514 3.379 30 50 HGEA O=C(O)C[C@@H]1SC(N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)=NC1=O 6974589 RXZSHLMVJNPDBX-CTJICSLTSA-N 417.874 3.315 30 50 HGEA CC(=O)[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)C1=C(Cl)C(=O)c2ccccc2C1=O 100722015 SICCJFMGOJPSCI-OAHLLOKOSA-N 412.785 3.311 30 50 HGEA CCOC(=O)c1cc(C(F)(F)F)sc1NS(=O)(=O)c1ccc(C#N)nc1 328593942 CCERXCSRLQHBNL-UHFFFAOYSA-N 405.379 3.011 30 50 HGEA CC(C)(C)c1cc(C=NN2C(=N)S[C@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O 254304131 UHZLZTIVWTXICI-CVEARBPZSA-N 423.604 3.470 30 50 HGEA NC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 2543898 ZOSTVSFBGHLYKK-UFWORHAWSA-N 412.696 3.489 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 4312259 ACMUHDOHKLSYBI-DYESRHJHSA-N 423.465 3.461 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F 20029065 DNONYFKEVARLFG-OEPMTFCVSA-N 415.461 3.392 30 50 HGEA O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1 252428753 YRFQQLVZCFAHQD-HOKRQXJZSA-N 402.406 3.032 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccncc1 2522414 XNHULTQALCXUBE-UHFFFAOYSA-N 411.487 3.274 30 50 HGEA COc1ccc(NS(=O)(=O)c2ccc(N/C(S)=N\C[C@@H]3CCCO3)cc2)cc1 5041993 FOEVNTIXABIFRZ-KRWDZBQOSA-N 421.544 3.373 30 50 HGEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)ccc1OC(C)C 19972622 DGOXDLDYNQVJAO-NRFANRHFSA-N 423.513 3.317 30 50 HGEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cnn(C)c3)CC(=O)O4)C2=O)cc1 218125164 GWQBPUCXONKGNR-CNQPKBAFSA-N 402.406 3.486 30 50 HGEA biogenic C=CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1ccccn1 6626845 NYMMTKGPOJLGDY-UHFFFAOYSA-N 415.500 3.105 30 50 HGEA O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccn(C(F)F)n1 2778087 WXIPDQFHYJOIKF-UHFFFAOYSA-N 407.249 3.471 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H](C)c2ccc(N3C[C@H](C)CS3(=O)=O)cc2)N=N1 1875381965 MKXSJSFCMJHSOG-HOTGVXAUSA-N 402.520 3.005 30 50 HGEA C=CCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccc(OC)cc1 12588877 GPTTXPAEYHXSNX-FQEVSTJZSA-N 400.500 3.281 30 50 HGEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1ccncc1)C2 14543304 XUSGFTJAVMRQIG-FQEVSTJZSA-N 407.562 3.170 30 50 HGEA C=CC[C@]1(CO)C[C@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@@]32C)OCCO4)[C@@H]1O 253589905 AKACFWMKYJMPSU-RFOVXIPZSA-N 420.546 3.123 30 50 HGEA CC(=O)O[C@@H]1C[C@]2(C)C(C(=O)CO)=CC[C@@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 1772491659 RCSVCMFFZQVIMI-YIMZLLHESA-N 402.462 3.026 30 50 HGEA C=CCN1C(=O)[C@](O)(CC(=O)c2cccc(OC)c2)c2cc(Br)ccc21 1051254 QUWQQTITAKJSQA-FQEVSTJZSA-N 416.271 3.451 30 50 HGEA C#CC[C@@]1(C(=O)NCc2ccccc2Cn2cccn2)CCCN1C(=O)OC(C)(C)C 225470851 BMZRLBSQYMWHRC-DEOSSOPVSA-N 422.529 3.341 30 50 HGEA Cc1cc(C#N)ccc1Oc1ccc(C(=O)N2CCSC[C@H]2S(C)(=O)=O)cc1 756943600 BVBILCSEZMFPSN-LJQANCHMSA-N 416.524 3.219 30 50 HGEA C=CCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S 1154200 VAYPYXBKJOHSLS-SQFISAMPSA-N 412.540 3.072 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(C)c1 18142156 FGLFUVVZQWAHDS-SFHVURJKSA-N 400.500 3.205 30 50 HGEA O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12 1225954 OYYIBICXDVRICQ-UBFBPUDLSA-N 423.424 3.135 30 50 HGEA biogenic COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1 4986692 FDGJVJCEALNUMP-RHSMWYFYSA-N 421.449 3.437 30 50 HGEA CCN/C(=N/c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 18043057 CUKKVGBNYCHXHR-KRWDZBQOSA-N 415.446 3.217 30 50 HGEA C[C@H]1CN(c2ccc(N=C(O)[C@@H]3CC(=O)N(c4ccccc4F)C3)cn2)C[C@@H](C)O1 328590305 LPEGZUDDQYSQOS-OWCLPIDISA-N 412.465 3.475 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O 2981805 KKHPICHMMPQAPK-RVDMUPIBSA-N 410.401 3.325 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccccc2-n2cncn2)C1 1857724614 KLAHNMZOJDMPBH-GOSISDBHSA-N 417.469 3.079 30 50 HGEA COc1cc(OC)cc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)c1 6815739 ONVLDPQCZBZSNE-UHFFFAOYSA-N 413.433 3.090 30 50 HGEA NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(Cl)cc2)S1 13425272 OMWJZOCZOCLYCQ-VFOOBRQFSA-N 417.874 3.076 30 50 HGEA N/C(=N\OC(=O)COc1ccc2ccccc2c1Br)c1ccccn1 13496958 ZSYCLUQOZFJIIU-UHFFFAOYSA-N 400.232 3.240 30 50 HGEA N#Cc1c(N)ncnc1N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356155946 OSSSPZNBDWQUHB-UMGGQSCQSA-N 408.550 3.107 30 50 HGEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 1456173 IONKUQFQCQUQPN-XMSQKQJNSA-N 410.514 3.443 30 50 HGEA biogenic O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 8838054 PCDBXWKJRWLZNB-KRWDZBQOSA-N 416.817 3.209 30 50 HGEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2[N+](=O)[O-])cc(OC)c1OC 9331134 UXTKLNZPHUHWIA-VXLYETTFSA-N 415.431 3.424 30 50 HGEA COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c1 100182606 HUZJHEBNLMMOAR-FSRGZAIWSA-N 404.422 3.264 30 50 HGEA O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO 198485396 AFDPFLDWOXXHQM-NRFANRHFSA-N 403.523 3.044 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccncc1 6728936 NLRYVEDYYFGMPU-UHFFFAOYSA-N 409.471 3.044 30 50 HGEA O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCCO)C1=O)NCc1ccccc1 101723972 SPGGVFYZAQECQZ-MAVBTGMRSA-N 411.527 3.097 30 50 HGEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1 43190497 LHAWMBNKYUJBBE-RGVLZGJSSA-N 406.305 3.486 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCCc1ccccc1)C2 14533626 OHKPXEHBFKKACA-HXUWFJFHSA-N 424.614 3.338 30 50 HGEA N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccc(OCC(N)=O)cc1 16037608 WZEFSYSPFBJGMB-OEKONOTPSA-N 403.482 3.083 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9086357 NHJFGWYQKIIZDJ-IBGZPJMESA-N 424.409 3.346 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NC[C@@H]3CCCO3)CC2)s1 12594802 WRWWTTZALOXIEQ-IBGZPJMESA-N 418.603 3.158 30 50 HGEA CCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3cccc(F)c3)NC)C2=O)cc1 13154615 JTWMCFQHSGFQSA-KRWDZBQOSA-N 401.463 3.497 30 50 HGEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(OC)c2c(c1)OCCO2 217822553 ABDVJRZXPHWFCE-HNNXBMFYSA-N 424.405 3.004 30 50 HGEA biogenic Cc1ccc2ncc(/C(O)=N/C[C@@H]3CC(=O)N(C(C)(C)C)[C@H]3c3cnn(C)c3)n2c1 328607356 VVOTUHGBWFSNOV-MGPUTAFESA-N 408.506 3.069 30 50 HGEA N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccc(OCC(N)=O)cc1 4652933 WZEFSYSPFBJGMB-AUORSTPFSA-N 403.482 3.083 30 50 HGEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3cccc(OCC)c3O)CC2)C1=O 12183033 ZFAMMKNYZVNNNV-HSZRJFAPSA-N 415.534 3.280 30 50 HGEA CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O 4679365 MENMBGMHWIVGAA-LDADJPATSA-N 408.454 3.231 30 50 HGEA Cc1cc(NC(=O)[C@H](C)OC(=O)[C@@H](/N=C(/O)c2ccccc2)c2ccccc2)no1 328592483 WMZFWVXDJXLXCO-KXBFYZLASA-N 407.426 3.599 30 50 HGEA O=C(N=C1SC2=C(CCCC2)/C1=C(/O)N[C@H]1CCS(=O)(=O)C1)c1cccs1 334158643 YWFJBCCNEDHOPV-CFTPOYRPSA-N 424.569 3.408 30 50 HGEA COc1ccccc1C/C(N)=N/OC(=O)COc1ccc(C)cc1Br 5092103 QOSIXCBBNGWXDG-UHFFFAOYSA-N 407.264 3.203 30 50 HGEA COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]2C(=O)C[C@]13C 257348606 HISHZYNDXGKOJS-RSWQLQODSA-N 404.503 3.060 30 50 HGEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccccc3)NC2=O)cc1 5102109 GKPGWNUOQPRGKR-SDCZFJSOSA-N 410.499 3.426 30 50 HGEA N#Cc1cc(Oc2ccc(Cc3nc(-c4cnc(C5CC5)[nH]c4=N)no3)cc2)ccn1 1875265195 ZVZDBWCGWDLYBS-UHFFFAOYSA-N 411.425 3.466 30 50 HGEA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O 8993709 WDKXMQVJVLFGBJ-LJQANCHMSA-N 421.456 3.402 30 50 HGEA Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C)cnc32)cc1 200198669 VBVMZWKIPYDSON-UHFFFAOYSA-N 412.320 3.189 30 50 HGEA Cc1cc(C)cc(NC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 6738992 BKFFWNAUGIFJKQ-ROUUACIJSA-N 415.540 3.045 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 239174631 QIKAXQVLNLCFNZ-IHPHSJBYSA-N 403.394 3.242 30 50 HGEA aggregator Cc1ccn(C)c1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1 328605805 PFZRAYPQVINIGO-YCRPNKLZSA-N 409.465 3.183 30 50 HGEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC)c(OC)c1 1802888 MFJRBBBDDXPFKG-GOSISDBHSA-N 402.472 3.083 30 50 HGEA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)C#Cc3ccccc3)O2)CC1 12078892 DYEWAJPCINQBSB-QHCPKHFHSA-N 418.537 3.377 30 50 HGEA CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O 16361633 NWRRZYPLRGYUIW-GOSISDBHSA-N 413.455 3.218 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CCC23CCOCC3)N=N1 2325894906 WYPFMEPEAQRMNS-QGZVFWFLSA-N 418.538 3.265 30 50 HGEA CC(C)c1nncn1CC/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1 328604074 IKGJPZNWWROEKR-HKUYNNGSSA-N 412.469 3.461 30 50 HGEA Cc1c(/N=C(\S)NC(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C 1121876 MTNPDKOYJHGWTK-UHFFFAOYSA-N 400.891 3.485 30 50 HGEA COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)o1 6729469 ZJKJTKPRXPYUIL-UHFFFAOYSA-N 406.417 3.323 30 50 HGEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/[C@H]1CCc2ncnn2C1 328602520 BXRCSYZYJRGSLM-MDKPJZGXSA-N 406.490 3.130 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccnc1 18030218 CPQUDTJAWACLLP-FQEVSTJZSA-N 410.470 3.402 30 50 HGEA N#Cc1cc(F)c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1Br 253427979 HIEDBGFQGQETCX-UHFFFAOYSA-N 422.279 3.462 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OCC)c1O 1174621 GZIJZCXGVKWHJU-SFQUDFHCSA-N 406.438 3.494 30 50 HGEA C/C(O)=C1/C(=O)C(=O)N(CCCCCC(=O)O)[C@@H]1c1ccc(Br)cc1 1772492314 WNPUDRYGEUZZBT-UVQBRAAOSA-N 410.264 3.379 30 50 HGEA C=CCn1c(S[C@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1 15019516 MSANOKAQWMGKNC-LLVKDONJSA-N 401.521 3.059 30 50 HGEA COc1cc(-c2nc3c[n+](CC(=O)c4ccccc4)ccc3n2C)cc(OC)c1OC 17440216 SLQZQVGZHWFXAL-UHFFFAOYSA-N 418.473 3.437 30 50 HGEA COc1ccc(-n2ncc(C#N)c2NC(=O)c2cc(C(F)(F)F)n(C)n2)cc1Cl 1857531062 LFQACPMTOBIUCD-UHFFFAOYSA-N 424.770 3.411 30 50 HGEA N#CCc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cn2)cc1 1875253749 UVPXTXGTLYZYGY-UHFFFAOYSA-N 409.423 3.439 30 50 HGEA C=CCN(Cc1cn([C@H]2CCO[C@@H](CC(=O)O)C2)nn1)C(=O)c1cc2ccccc2o1 1875356370 USUMBTDSRXCCFJ-ZWKOTPCHSA-N 424.457 3.048 30 50 HGEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@@H]1COc2ccccc2O1 218539129 FPRCMJZICJTAGF-OAHLLOKOSA-N 405.479 3.162 30 50 HGEA COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1 245226670 HUIYRGNJSHCJQD-HKFYMZEZSA-N 416.433 3.264 30 50 HGEA CCc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2Br)OCO3)cc1 32568400 GFVUYSOFDSSMSL-NVMNQCDNSA-N 411.277 3.053 30 50 HGEA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)c1 14964334 LECNNSRQXIMEKR-NRFANRHFSA-N 404.510 3.382 30 50 HGEA CCOP(=O)(C[C@H]1O[C@@]23CCCC[C@@H]2[C@@](C#N)(C(=N)O3)C1(C#N)C#N)OCC 169678397 QRIHTVYKCGPMRX-KJWYOANISA-N 406.379 3.089 30 50 HGEA C#CCCC1(CCC(=O)N(Cc2nc(O)c3ccccc3n2)C[C@H]2CCCO2)N=N1 2325894634 DWHTZAIVLZESTF-MRXNPFEDSA-N 407.474 3.199 30 50 HGEA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cccc(C#N)c4)C3)[nH]n2)cc1 169753644 KSLQEKPHXCDPQK-IBGZPJMESA-N 401.470 3.356 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2757439 ZPJZRSVYDRDLHS-GOSISDBHSA-N 421.877 3.212 30 50 HGEA biogenic,in-vitro C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccco3)ccc2O1 13123432 NRJXBYNNCBGZQJ-PSGMQZRDSA-N 409.438 3.360 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 19582240 NSPTUKXBJWRFEB-IBGZPJMESA-N 400.425 3.495 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 85396755 WJXGOOOFOTVBNI-GOSISDBHSA-N 422.397 3.053 30 50 HGEA CCOC(=O)c1ccc(S(=O)(=O)N(C)c2oc(-c3cccs3)nc2C#N)cc1 2050024934 JAZKGRZANGLBRE-UHFFFAOYSA-N 417.468 3.277 30 50 HGEA COC(=O)[C@@H](NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N)c1ccccc1 6668329 CCABTLUYOHETGT-KRWDZBQOSA-N 403.891 3.346 30 50 HGEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OCC)c1 2531652 YCNWMDFMTSNFMR-LPYMAVHISA-N 401.488 3.131 30 50 HGEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)NC1=S 12343706 SCTAJSLLQREWAF-LCYFTJDESA-N 417.830 3.321 30 50 HGEA C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)Cc1c(F)cccc1Cl)C2 14543625 YRJLJTXZJNJJMV-UHFFFAOYSA-N 405.857 3.166 30 50 HGEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)C1=O 14886332 HAOBEQKQFCTUFF-QFIPXVFZSA-N 419.472 3.023 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1F 20029098 NJFQXSBWEXDVBI-KHDYIWLOSA-N 415.461 3.390 30 50 HGEA CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br 245226914 RYZLDYYLFYBHJY-XQZMJHKFSA-N 414.303 3.046 30 50 HGEA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)C#Cc1ccccc1 20911582 FXUAAMIWLHTCDB-QHCPKHFHSA-N 421.560 3.480 30 50 HGEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NCC(C)(C)OC)nc2c1=O 72479034 LXBLZVIQTCOPGN-UHFFFAOYSA-N 414.893 3.157 30 50 HGEA CC(=O)CC1(C(=O)N2CCN([C@@H](C#N)c3ccc(Br)cc3)CC2)CCC1 241132821 JLYRXROPLFVLMZ-SFHVURJKSA-N 418.335 3.307 30 50 HGEA COc1cccc(N2C[C@H](NC(=O)CC3=C(c4ccccc4)CCC3=O)CC2=O)c1 952974455 AXCZBSUIXWNUNU-QGZVFWFLSA-N 404.466 3.124 30 50 HGEA CCCc1cc(C(=O)N2CCC(Nc3ncc(C#N)cc3Br)CC2)no1 2325825247 JNNHWPWIUBMIPT-UHFFFAOYSA-N 418.295 3.373 30 50 HGEA C#CCCC1(CCC(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)N=N1 2325894884 WFXPTRGUFDSIMR-UHFFFAOYSA-N 410.499 3.459 30 50 HGEA C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21 1176875 ZFRLCWAMCAKZLP-FOWTUZBSSA-N 403.438 3.245 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@]24CCC(=O)O4)[C@H]13 15657738 JUKPWJGBANNWMW-LHLFPRHESA-N 414.498 3.125 30 50 HGEA in-vitro COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OCC(=O)O 217739863 BAJSAMPEHXUIJF-AWEZNQCLSA-N 424.405 3.469 30 50 HGEA biogenic Cc1cc(C)cc(NC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 6738991 BKFFWNAUGIFJKQ-MSOLQXFVSA-N 415.540 3.045 30 50 HGEA C=CCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 12343856 ROZWAGBWLCYJGK-JLHYYAGUSA-N 421.203 3.450 30 50 HGEA COc1ccccc1N1CCN(/N=C\c2cc(Br)c(O)c(OC)c2)CC1 15745943 GUTGRDXLZXMSKL-BKUYFWCQSA-N 420.307 3.328 30 50 HGEA COc1ccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccccc3)cc2)nn1 5260080 XBWIUBVTNXJHMY-YPKPFQOOSA-N 410.455 3.095 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccs1 5800256 OXXABRSZRPTLBM-PSZVPEGOSA-N 403.500 3.313 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NC1CCCCCC1)C2 14747978 AWIVULKKLKWPED-SFHVURJKSA-N 402.608 3.428 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1C 17044732 FENCDWRFWMCUMI-SFHVURJKSA-N 400.500 3.205 30 50 HGEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 252586477 QHLRBVOSMWBPDF-DENIHFKCSA-N 419.525 3.463 30 50 HGEA N#CC1CCN(C(=O)[C@@H]2CCCN(C3CCN(C4Cc5ccccc5C4)CC3)C2)CC1 91677457 SWPAPVMPJJNGQQ-HSZRJFAPSA-N 420.601 3.092 30 50 HGEA C=CCN1C(=O)/C(=C2/C(=O)N(C)c3c(Br)cc(C)cc32)SC1=S 33308906 PRDWZJFMMJODFG-QBFSEMIESA-N 409.330 3.491 30 50 HGEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2cnns2)C1 328608528 ZIXHBKNOOLLVDG-CQSZACIVSA-N 410.503 3.068 30 50 HGEA CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)C1=CC(=O)CC(C)(C)O1 15079500 YHWNGSHYIIXCRC-GOSISDBHSA-N 402.510 3.191 30 50 HGEA CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)[C@@H](C#N)c1nc2ccccc2o1 750689377 LUOJZXLKFRPPKT-VQIMIIECSA-N 404.401 3.372 30 50 HGEA C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 1113192 NKOLRWWYTXQINE-QGZVFWFLSA-N 401.438 3.482 30 50 HGEA C=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1F 55041956 SVQNMKSVHCKTPV-OAQYLSRUSA-N 413.537 3.420 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 245226640 HBSYAYFTTRXTEB-CWVCIXNSSA-N 417.421 3.315 30 50 HGEA CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 5090935 INIIMQWUGBWFQW-GOSISDBHSA-N 416.836 3.194 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccccc1C)C2 14535278 JTTRKSVYAFQKCC-IBGZPJMESA-N 410.587 3.214 30 50 HGEA C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC 2946866 PRPGYTLKYJHPEF-QGOAFFKASA-N 404.422 3.072 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1 33936485 HMMWGANUGLDPOE-MZKGEVEHSA-N 403.500 3.314 30 50 HGEA COc1cc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)cc(OC)c1OC(C)=O 5789508 YGTIERQOMCEMKM-UFFVCSGVSA-N 416.434 3.198 30 50 HGEA C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1cccnc1 9304411 MBJALERRJZREFP-UHFFFAOYSA-N 401.521 3.061 30 50 HGEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(NC(C)=O)s3)CC2)C1=O 11965771 AOJSRUUBEDBAHC-NRFANRHFSA-N 418.563 3.195 30 50 HGEA CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3)NC2=O)cc1 15231773 FGNGVMHZHRVSRX-KRWDZBQOSA-N 411.483 3.420 30 50 HGEA CCOC(=O)c1sc2ncn(/N=C/c3ccccc3OC(F)F)c(=O)c2c1C 943158 SFXYMLXPXOLUNV-GZIVZEMBSA-N 407.398 3.427 30 50 HGEA C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 2945112 PGHKKSGAPXXZGE-LFIBNONCSA-N 410.813 3.027 30 50 HGEA COc1ccccc1/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1 5101256 BLKXYAVNPXKQSF-YPKZHZFPSA-N 410.499 3.262 30 50 HGEA CC(C)(O)c1coc(S(=O)(=O)/N=C(\O)Nc2c3c(cc4c2CCC4)CCC3)c1 34025113 HUUSXLKCTQDPGL-UHFFFAOYSA-N 404.488 3.199 30 50 HGEA in-vitro O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]12 1225952 OYYIBICXDVRICQ-LMGFAJPXSA-N 423.424 3.135 30 50 HGEA biogenic O=C(O)[C@H](Cc1ccccc1)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1 4509506 MCVOUYZQTUNKFM-FQEVSTJZSA-N 408.479 3.108 30 50 HGEA CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(N2CCCC2)C1 4625076 QFUDHJZQKFADNX-UHFFFAOYSA-N 408.498 3.371 30 50 HGEA Cn1cc([C@H]2[C@H](C/N=C(/O)Cc3c[nH]c4ncccc34)CC(=O)N2C(C)(C)C)cn1 328602946 DHDIIMAYMMNGEP-MGPUTAFESA-N 408.506 3.184 30 50 HGEA C=C(C)[C@@H]1CC=C(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)CC1 12513545 FFSUBCOACLPABS-VJBWXMMDSA-N 420.561 3.216 30 50 HGEA COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SC)nn32)c(OC)c1OC 4716091 UIONVOABJBNGKY-OAHLLOKOSA-N 402.476 3.048 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 20029658 GNQUVDQWVHPFOY-OAQYLSRUSA-N 408.498 3.452 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N(C)C2CCCCC2)c1=O 299781435 COKWMDDVTQNXJY-UHFFFAOYSA-N 411.502 3.119 30 50 HGEA C=CCN(C(=O)CC1(CC(=O)N(CC=C)[C@H]2CCOC2)CCCCC1)[C@H]1CCOC1 2325742477 HCOBVBOJWKNDJZ-SFTDATJTSA-N 418.578 3.324 30 50 HGEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2C1 100795902 DPZVTARSLXDWKA-JSFTYKHLSA-N 417.421 3.315 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 252428609 QIKAXQVLNLCFNZ-CCTXLHKWSA-N 403.394 3.242 30 50 HGEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1 20229902 ASRIKPSTSVCHLI-NRFANRHFSA-N 406.482 3.391 30 50 HGEA C=CCOc1ccc2c(c1)c(S(=O)(=O)c1ccc(C)cc1)cn2S(C)(=O)=O 143001232 SIRFUOKJMGIYDH-UHFFFAOYSA-N 405.497 3.155 30 50 HGEA NC(=O)COc1ccccc1/C=C1/S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O 4019176 ZRZHMONOAAQDFL-OVCLIPMQSA-N 421.400 3.461 30 50 HGEA O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N1CN1CCCCC1 15636273 VQCCXAGKYKRUCF-QOCHGBHMSA-N 424.417 3.109 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1155423 IIBWHQNCPUPLJW-SFHVURJKSA-N 416.393 3.476 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1155424 IIBWHQNCPUPLJW-GOSISDBHSA-N 416.393 3.476 30 50 HGEA CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 95201969 QYPDLTUSLNXUOZ-FQEVSTJZSA-N 411.458 3.281 30 50 HGEA O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CC(O)=NNc2nc[nH]n2)cc1 328591813 ODFXXWYNBSWUHY-UHFFFAOYSA-N 404.390 3.092 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N3c4ccc(C)cc4OC(=O)[C@]23OC(C)C)cc1 22779461 PKGOAUZBNCQGEF-HSZRJFAPSA-N 407.422 3.385 30 50 HGEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)C1CC1)C(F)(F)F 3627156 SPPSJVMGIBUVNF-NRFANRHFSA-N 420.431 3.499 30 50 HGEA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O 8993710 WDKXMQVJVLFGBJ-IBGZPJMESA-N 421.456 3.402 30 50 HGEA CC(C)Nc1ncccc1/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 328605976 PZWPQNCUCGLUHU-HNAYVOBHSA-N 412.538 3.328 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(F)cc1 20025066 DAUXUSPIJWCNTO-OAQYLSRUSA-N 424.472 3.126 30 50 HGEA Cc1ccc(C#N)c(NC[C@]23CCC[C@H]2CN(C(=O)c2cccc4nc[nH]c24)C3)n1 1875326483 FGWQMMRYFVQJQV-SBUREZEXSA-N 400.486 3.492 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 2775305 VQKJUBNVBBGHMB-GOSISDBHSA-N 420.849 3.406 30 50 HGEA C=CCOc1ccc(-c2nnn(Cc3cc4c(cc3Br)OCO4)n2)cc1 12363622 BBZKSIJYZGBPNJ-UHFFFAOYSA-N 415.247 3.444 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13 252515430 JUKPWJGBANNWMW-CPULWSEFSA-N 414.498 3.125 30 50 HGEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2cc3cc(F)ccc3o2)C1 328608299 YPURKZKAKZWJPV-CYBMUJFWSA-N 414.437 3.266 30 50 HGEA COCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1 16247862 HDARVVZWSWRPRY-DVCONVQISA-N 401.463 3.432 30 50 HGEA C#CCCC1(CCNC(=O)[C@@H]2CCCN2C(=O)Cc2ccc3ccccc3c2)N=N1 2325893682 RROJUGSXUNCSCW-NRFANRHFSA-N 402.498 3.455 30 50 HGEA C=CCN(c1ccc(C(=O)NCCSc2ccc(C)cc2)cc1)S(C)(=O)=O 2873221 LXZXGVCKMSJQPY-UHFFFAOYSA-N 404.557 3.469 30 50 HGEA N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCCC[C@@H]1[C@H]1CCCC[C@@H]1O 242183937 XDDDSUSLMDGNRB-NJYVYQBISA-N 407.518 3.088 30 50 HGEA C/C(O)=N/S(=O)(=O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1 8816236 HMFVXNDNYORSOR-UHFFFAOYSA-N 411.783 3.193 30 50 HGEA C#CCCC1(CCC(=O)N[C@H]2CCC3(C[C@H]2OCc2ccccc2)OCCO3)N=N1 1775994752 ARLPHMAPHMVVLE-VQTJNVASSA-N 411.502 3.339 30 50 HGEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 8836929 SGTZEFCORPMJNC-KRWDZBQOSA-N 420.356 3.307 30 50 HGEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnn3C)CC(=O)O4)C2=O)cc1 217631911 MDZYKXQSNWTABU-VXIUPONVSA-N 402.406 3.486 30 50 HGEA biogenic C[N+](C)(CC#N)CCN1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 239175791 QQOPZLXXMIPEGK-CJRSTVEYSA-N 414.529 3.325 30 50 HGEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1[N+](=O)[O-] 1168045 RSBMGKIXOCWGII-OAHLLOKOSA-N 418.203 3.241 30 50 HGEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(OC)c(OC)c1 4735937 JJGBQRPEBGARCO-UHFFFAOYSA-N 417.516 3.336 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 5817922 VLTYQVNOCRPEFI-MRXNPFEDSA-N 411.414 3.469 30 50 HGEA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 15066014 YIGVPPZOJWWFLB-QFIPXVFZSA-N 403.526 3.153 30 50 HGEA C=CCN(Cc1cn([C@H]2CCO[C@H](CC(=O)O)C2)nn1)C(=O)c1cc2ccccc2o1 1875356367 USUMBTDSRXCCFJ-ROUUACIJSA-N 424.457 3.048 30 50 HGEA CN1Cc2cc(NS(=O)(=O)c3ccc(C#N)c(Br)c3)ccc2NC1=O 432779649 IDJKEKTUXJAPNY-UHFFFAOYSA-N 421.276 3.099 30 50 HGEA N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)Cc2cccc3cnccc23)cc1 2325850998 MPQXRWAWWSNAIQ-HXUWFJFHSA-N 402.479 3.189 30 50 HGEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O 1791441 BJZBGJAQBWGBBU-UVTDQMKNSA-N 400.529 3.150 30 50 HGEA C#CC[C@]1(C(=O)N2CC[C@H]3CC[C@@H](C2)N3C(C)C)CCCN1C(=O)OC(C)(C)C 240900784 ITWGXKRPHGBXHM-SELNLUPBSA-N 403.567 3.253 30 50 HGEA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CCc1c(C)nc(O)c(C#N)c1C 797088454 BQUQLTZGORSRQN-IFMALSPDSA-N 404.514 3.351 30 50 HGEA C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 1113190 NKOLRWWYTXQINE-KRWDZBQOSA-N 401.438 3.482 30 50 HGEA N/C(=N\OC(=O)COc1ccc2ccccc2c1Br)c1cccnc1 13518832 SICFRWSBBLSXKV-UHFFFAOYSA-N 400.232 3.240 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc(F)cc1 13110884 DWGHXWMOPDZXGE-LJQANCHMSA-N 406.417 3.086 30 50 HGEA C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc2C)N=N1 2325893671 QLWZFFBWPQELKZ-QGZVFWFLSA-N 416.547 3.254 30 50 HGEA C#CCSCCn1c(-c2cccnc2)nnc1N1CC[C@@H](CN2CCCCC2)C1 1300754671 VIMKBVDWZPSAKM-IBGZPJMESA-N 410.591 3.019 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 18101047 BUNFAOMYMMJAPL-FQEVSTJZSA-N 412.461 3.364 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 18057396 DTCSOTYNSSRGKU-HXUWFJFHSA-N 412.461 3.283 30 50 HGEA CCCN(CCC)C(=O)CCCC(=O)N1CCN(Cc2ccc(C#N)cc2)C[C@H]1C 225699112 PAVPFFKZYNRDFK-HXUWFJFHSA-N 412.578 3.410 30 50 HGEA CCOC1(OCC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)C=CC(=O)[C@H]12 252428154 RFSQLNWNPPSREQ-JYILRKAJSA-N 400.085 3.368 30 50 HGEA CC(C)Cn1c(-c2ccc(C#N)[nH]2)nnc1N1CCCN(c2ncccc2F)CC1 2325895268 OWLZIBRNWMCGKN-UHFFFAOYSA-N 408.485 3.052 30 50 HGEA Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(I)cc2)cc1 1218351 ZQFVYUWMEAQYHW-UHFFFAOYSA-N 416.240 3.314 30 50 HGEA N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccc([N+](=O)[O-])c2)n1 5050418 VFLXJMQUKHCNCP-UHFFFAOYSA-N 405.370 3.322 30 50 HGEA C[C@@H](/N=C(/O)CCCCNC(=N)O)c1ccc(Br)cc1OCCCO 328596461 RIWHATLUFRDHCO-GFCCVEGCSA-N 416.316 3.480 30 50 HGEA Cc1c(C#N)c(-c2ccc(C(=O)NCc3n[nH]c(=N)s3)cc2)nc2ccccc12 2356166571 DKKDLWZGQMVRHD-UHFFFAOYSA-N 400.467 3.276 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 103864046 OWNXLMORTLNWRE-OJXQAQOKSA-N 403.394 3.242 30 50 HGEA CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1 20057179 BGXNCYQOIXTORN-SFHVURJKSA-N 400.500 3.287 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 17138004 ZXRRXGZYKPEPQZ-QFIPXVFZSA-N 420.509 3.296 30 50 HGEA COC1=CC(=O)[C@]2(C)CC=CC[C@@H]2[C@@H]1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C 17173238 JCPAETBFOQLXNO-RCONOJERSA-N 422.543 3.182 30 50 HGEA Cc1c(/C(O)=N/[C@@H]2CCCN(CC(F)(F)F)C2)nnn1-c1cccc2cnccc12 328591811 NYUIPCPBBBCVBS-OAHLLOKOSA-N 418.423 3.455 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 19884507 GJPZLWRSUGSUBD-IBGZPJMESA-N 409.442 3.125 30 50 HGEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccccc1C(F)(F)F 921414 KIHQXIWCEZYPLC-ZDUSSCGKSA-N 405.376 3.283 30 50 HGEA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)o1 1177993 OEGNFQXRWIDDKA-UDWIEESQSA-N 415.427 3.484 30 50 HGEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(OC)c1 14943958 GAHULNJWPSALHB-PWHSHALESA-N 419.477 3.489 30 50 HGEA COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1 4568535 HDARVVZWSWRPRY-HLGQQVFSSA-N 401.463 3.432 30 50 HGEA O=C1Nc2ccc(Br)cc2/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 15636278 XXBNGUYBWHMOGC-UHFFFAOYSA-N 406.152 3.034 30 50 HGEA Cc1cc(Br)c(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1Cl 2325863754 VRBMTDMILOUIMU-UHFFFAOYSA-N 410.684 3.306 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 634120 UINNXWIGFDRZCF-FQEVSTJZSA-N 420.421 3.470 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccco2)cc1 11995891 OKBODQRGDVHRAB-JOCHJYFZSA-N 406.526 3.321 30 50 HGEA O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1)c1ccccc1 13130682 HBTDLCZJPWLLPC-INIZCTEOSA-N 402.244 3.020 30 50 HGEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCC2=CN[C@H]3C=CC=C[C@@H]23)C1=O 100853464 YYNHUHDXGKLILK-LZBJPBGQSA-N 416.477 3.452 30 50 HGEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCO[C@]12COCO2 409414569 XFMPZUDTDPMMJQ-KWOCODJBSA-N 402.487 3.141 30 50 HGEA CC#CC(=O)N1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)c2cccnc2)CC1 12508388 WITPZWCTWMLORX-QHCPKHFHSA-N 419.525 3.035 30 50 HGEA C[C@H]1C[C@@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(Cl)cc1 1875380963 FWBCBGSVONNGRU-YOEHRIQHSA-N 403.935 3.432 30 50 HGEA Cc1cnn(-c2ccc(S(=O)(=O)Nc3nnc(-c4cccc(C#N)c4)o3)cc2F)c1 170617425 SBUYLIRPELXDAA-UHFFFAOYSA-N 424.417 3.042 30 50 HGEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2 14741371 VUCLVSZGUBUJSF-QGZVFWFLSA-N 405.502 3.073 30 50 HGEA Cc1cccc2nc(/C(O)=N/C[C@@H]3CC(=O)N(C(C)(C)C)[C@H]3c3cnn(C)c3)cn12 328606264 QWBDGHOERWGLDJ-MGPUTAFESA-N 408.506 3.069 30 50 HGEA N#Cc1ccc(C(=O)N2CC[C@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)[nH]1 952891577 ACZFSFSASRXUBU-SFHVURJKSA-N 419.338 3.422 30 50 HGEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1 20229904 ASRIKPSTSVCHLI-OAQYLSRUSA-N 406.482 3.391 30 50 HGEA CC(C)(C)c1cc(C=NN2C(=N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(C(C)(C)C)c1O 254304133 UHZLZTIVWTXICI-HOTGVXAUSA-N 423.604 3.470 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 627466 QGTAUUCNYSAFKW-MRXNPFEDSA-N 422.275 3.304 30 50 HGEA biogenic,in-vitro CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 195529852 AWZFGUUMPQBYAI-QVKFZJNVSA-N 416.478 3.042 30 50 HGEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OC)c(OC)c1 1802889 MFJRBBBDDXPFKG-SFHVURJKSA-N 402.472 3.083 30 50 HGEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)C1=O 11972278 PLQBIRBYFYELEY-XMMPIXPASA-N 422.529 3.226 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 626498 ONYTYSNCKYLSLX-LJQANCHMSA-N 401.459 3.243 30 50 HGEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCn2nc(C)c(Cl)c2C)cc1 13961515 OYCGUTUYJOTRQZ-GOSISDBHSA-N 403.866 3.147 30 50 HGEA O=C(C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccccc1F 17968623 OWWPVAYWCXAOEA-LEBHPONQSA-N 410.474 3.483 30 50 HGEA CC(C)(C)OC(=O)N1CCN(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)CC1 169936505 XJNRONOMJJOLMD-UHFFFAOYSA-N 420.334 3.178 30 50 HGEA in-vitro COc1ccc(CN2CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)CC2=O)cc1 824670732 ALSAPBMKNRFMAQ-UHFFFAOYSA-N 418.493 3.073 30 50 HGEA COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 1429569 RJYXXLQPOJNNGH-AWEZNQCLSA-N 402.491 3.148 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 4755522 JMRUEMUVYKEFNY-FQEVSTJZSA-N 411.454 3.319 30 50 HGEA Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)o1 170623875 DHOVYHLPYGCJAZ-UHFFFAOYSA-N 408.483 3.033 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccccc2-n2cncn2)C1 1857724615 KLAHNMZOJDMPBH-SFHVURJKSA-N 417.469 3.079 30 50 HGEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 836430 GNKNFUXQBSFJMQ-GOSISDBHSA-N 410.382 3.261 30 50 HGEA O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)c2ccc(Br)cc2)=C1O 5446491 MDZTYQVVLKDHQP-CQSZACIVSA-N 403.188 3.223 30 50 HGEA O=C(CN1C(=O)/C(=N\Nc2ccccc2[N+](=O)[O-])c2ccccc21)Nc1ccccc1 15774661 JUAITDKZADISMS-DAFNUICNSA-N 415.409 3.396 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 19760469 SOIWMEGZFXBTOQ-IBGZPJMESA-N 416.430 3.143 30 50 HGEA OCCC#Cc1ccc(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)cc1 23373180 QQUCIEHWBODFFZ-DEOSSOPVSA-N 421.560 3.346 30 50 HGEA O=C(O)COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1Cl 32638466 NQSSGIYRAFDRBH-NHDPSOOVSA-N 418.858 3.269 30 50 HGEA CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 169747098 AAEYFMAHSYKHGD-UHFFFAOYSA-N 402.344 3.039 30 50 HGEA in-vitro N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCCC[C@@H]1[C@H]1CCCC[C@H]1O 242183936 XDDDSUSLMDGNRB-NJDAHSKKSA-N 407.518 3.088 30 50 HGEA COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SC)nn32)cc(OC)c1OC 4776994 SPDQKLVJZONSCA-INIZCTEOSA-N 402.476 3.048 30 50 HGEA COc1ccccc1C/C(N)=N/OC(=O)COc1ccc(Br)c(C)c1 5092948 MFPYKZAWFMSMMO-UHFFFAOYSA-N 407.264 3.203 30 50 HGEA N#Cc1ccccc1C(=O)N1CCC[C@]2(CCc3c(O)nc(-c4cccnc4)nc32)C1 1857717783 XYQCLYGGAQHQER-DEOSSOPVSA-N 411.465 3.236 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 4312258 ACMUHDOHKLSYBI-UWJYYQICSA-N 423.465 3.461 30 50 HGEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1O 19774676 CUADCOLSNAOSOS-LJQANCHMSA-N 401.459 3.329 30 50 HGEA COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OC 32577563 WPXYDUYOOLJJKB-BKUYFWCQSA-N 400.456 3.178 30 50 HGEA CCOP(=O)(C[C@@H]1O[C@@]23CCCC[C@H]2[C@@](C#N)(C(=N)O3)C1(C#N)C#N)OCC 208298301 QRIHTVYKCGPMRX-DFEHZGFQSA-N 406.379 3.089 30 50 HGEA N#Cc1ccnc(N2CCC3(CC2)OCCc2cc(C(=O)N4CCCC4)sc23)c1 1857688491 MTOOCWUAPFVSJI-UHFFFAOYSA-N 408.527 3.319 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(C)c1 17824650 FGLFUVVZQWAHDS-GOSISDBHSA-N 400.500 3.205 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1ccc(Cl)cc1 36033901 MZLRSFBNYSKEPU-CZUORRHYSA-N 402.900 3.159 30 50 HGEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]21C 257357545 OTBHQPRZABRZMT-ZBWDLRKKSA-N 416.489 3.272 30 50 HGEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2ccc(-c3nc(C)no3)cc2)cn1 328606924 TYVBXIBCLITCJP-RBUKOAKNSA-N 411.462 3.122 30 50 HGEA CCc1nccc(CN2CCC3(CCC[C@@H]3NC(=O)c3ccccc3C#N)CC2)n1 1857700008 IORDNUQOBARNOP-NRFANRHFSA-N 403.530 3.475 30 50 HGEA C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)N[C@H](C)c3ccccc3)c2)N=N1 2325899843 AKTAAQVHCPFURT-QGZVFWFLSA-N 424.526 3.422 30 50 HGEA C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 5027795 JEWBRMRELKDLFK-LJQANCHMSA-N 421.453 3.215 30 50 HGEA C=C(Cl)CSc1nnc(CNC(=O)c2ccncc2)n1-c1ccc(OC)cc1 11913207 AIWQEIFIWMYBRO-UHFFFAOYSA-N 415.906 3.446 30 50 HGEA C=CCOc1cccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCc2ccccn2)c1 12042121 OKFQKPQJYJJHHY-QFIPXVFZSA-N 419.525 3.248 30 50 HGEA COCCc1noc([C@@H]2CCCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)n1 952963450 INLNRYBWBWBBRQ-QGZVFWFLSA-N 409.486 3.171 30 50 HGEA CC1=C(C(=O)N2CCOCC2)[C@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1 20028873 YOFAULBFRAUSAG-QFIPXVFZSA-N 410.514 3.301 30 50 HGEA Cc1ccc(-c2cc(N)n(S(=O)(=O)c3oc(-c4ccccc4)nc3C#N)n2)cc1 1857799690 UDOGFWDPLHMYMC-UHFFFAOYSA-N 405.439 3.204 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 853436 ZUXMLXWDUYMYSC-DYESRHJHSA-N 423.465 3.461 30 50 HGEA O=C1C(=O)N2c3ccccc3NC(=O)[C@@]23Nc2ccccc2NC(c2ccccc2)=C13 4978512 YLHOUASIOUQOEY-DEOSSOPVSA-N 408.417 3.200 30 50 HGEA CCc1ncsc1/C(O)=N/C[C@@H]1CC(=O)N(CCOC)[C@H]1c1cnn(C(C)C)c1 328606719 SOQFIWBXUVXXLT-KBXCAEBGSA-N 419.551 3.024 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 853437 ZUXMLXWDUYMYSC-UWJYYQICSA-N 423.465 3.461 30 50 HGEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)c1 4986687 FDGJVJCEALNUMP-PBHICJAKSA-N 421.449 3.437 30 50 HGEA COc1ccc(O)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 5008062 PWLWWJGOTGVCOO-PXLXIMEGSA-N 411.510 3.012 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc3ccn(C)c3n2)C1 2356159161 OOSWTNFGECZWHR-KRWDZBQOSA-N 404.470 3.385 30 50 HGEA Cc1cc(C)c(C#N)c(N2C[C@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CN2CCCC2)n1 2356163640 LYBOTLUCEUOMAU-STAYPELNSA-N 402.542 3.247 30 50 HGEA O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1 252428754 YRFQQLVZCFAHQD-XYTICZIGSA-N 402.406 3.032 30 50 HGEA C=CCSc1nnc([C@H]2CCCN(Cc3cc(OC)c(OC)cc3OC)C2)n1C 299766829 SITURGQVSLAHAE-HNNXBMFYSA-N 418.563 3.499 30 50 HGEA CCc1nccc(CN2CCC3(CCC[C@H]3NC(=O)c3ccccc3C#N)CC2)n1 1857700009 IORDNUQOBARNOP-OAQYLSRUSA-N 403.530 3.475 30 50 HGEA N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1 3356886 HIGITECOLVJMBV-UHFFFAOYSA-N 405.370 3.322 30 50 HGEA C[C@H]1[C@H](/N=C/c2ccc(OC(F)F)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N1C 5676923 JALWHXVFTLXOPR-RCGQRFOTSA-N 404.373 3.266 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1 9110547 VJGGEPNIVYNMGC-SFHVURJKSA-N 401.846 3.309 30 50 HGEA COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1 100175683 FMFULUPKEATSJR-AOEIFOONSA-N 421.409 3.395 30 50 HGEA Cc1c(I)cnc(N2CCC(c3cnccn3)CC2)c1C#N 2325724429 NUUQBWOATRLPBO-UHFFFAOYSA-N 405.243 3.040 30 50 HGEA Cc1nc(O)c(C#N)cc1C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1[C@H]2CCC(C)C 2356140988 UEUDDIWJTPVQRY-LQWHRVPQSA-N 420.513 3.366 30 50 HGEA C=CCn1c(S[C@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1cccnc1 9426912 RQBDDAUCOGUFJP-CYBMUJFWSA-N 401.521 3.195 30 50 HGEA COC[C@H](C1CC1)n1cc(C#N)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O 43207187 PJMUNXORSUNUCV-OAHLLOKOSA-N 405.405 3.069 30 50 HGEA NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(Cl)cc2)S1 13425273 OMWJZOCZOCLYCQ-BWORXHKJSA-N 417.874 3.076 30 50 HGEA CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O 8214459 IYFATESGLOUGBX-YVNJGZBMSA-N 402.572 3.492 30 50 HGEA in-man O=C1N/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1ccc(Br)cc1 1004546 WFVHDBLQTUNCSZ-RPJLVFAOSA-N 404.289 3.319 30 50 HGEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2cnc(C)[nH]2)C1 328606268 QWLRYYAOLIPVOP-INIZCTEOSA-N 406.490 3.248 30 50 HGEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O 1140310 GBXLLFGEBJWIPK-KPKJPENVSA-N 400.239 3.215 30 50 HGEA COCCCNC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccccc13)C2=O 217901313 DVWNRCBOGHACRO-WSDLNYQXSA-N 420.465 3.326 30 50 HGEA biogenic COc1ccc(Br)c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 5720304 BLTJICZFJQLSNG-RQZCQDPDSA-N 403.685 3.424 30 50 HGEA N#Cc1cccc(C(=O)N[C@H]2CCC[C@H]3CN(C(=O)c4ccc5nc[nH]c5c4)C[C@@H]23)c1 1857678535 MKWGNJWBRUEDNZ-ZCNNSNEGSA-N 413.481 3.105 30 50 HGEA N#Cc1c(NC(=O)CN2CCN(c3ccncc3Cl)CC2)sc2c1CCCC2 1875254925 ITFZIHIQZQHWPH-UHFFFAOYSA-N 415.950 3.308 30 50 HGEA Cc1ccoc1CN(C)c1ncc(S(=O)(=O)N2CCC(CC#N)CC2)cc1F 2325823627 ZYDWASROQVYCET-UHFFFAOYSA-N 406.483 3.073 30 50 HGEA CCOc1cc([N+](=O)[O-])cc(C=Nc2sc3c(c2C(=O)OC)CCN(C)C3)c1O 252680053 VBVIIJNKNVJMMR-UHFFFAOYSA-N 419.459 3.286 30 50 HGEA C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC 4725625 DLIFQSXDTKSCMP-AQTBWJFISA-N 408.479 3.368 30 50 HGEA O=C(C[C@@H]1S/C(=N/N=C/c2c(F)cccc2Cl)NC1=O)Nc1ccccc1 4756165 WWYSJNJWSAUBEK-LKKXKRCMSA-N 404.854 3.429 30 50 HGEA Cc1ccc(S(=O)(=O)N/C(=N\[C@H](Cc2ccccc2)C(=O)O)c2ccccc2)cc1 6101534 GRHKDKJXYRLNRO-OAQYLSRUSA-N 422.506 3.416 30 50 HGEA biogenic C#CCCC1(CCNC(=O)c2ccc(C)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)N=N1 2325893735 XXVHZYZRBNJRBW-HDICACEKSA-N 406.486 3.370 30 50 HGEA COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1Cn1cc(Br)cn1 6925511 GVIAAWMQDMQZNO-HWKANZROSA-N 401.264 3.332 30 50 HGEA N#CCS(=O)(=O)c1ccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1 2325822798 PNOJWQKYWFSZRX-UHFFFAOYSA-N 418.902 3.321 30 50 HGEA Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1 11726230 HSKAZIJJKRAJAV-KOEQRZSOSA-N 418.501 3.084 30 50 HGEA investigational Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1 19138301 QSYUUXDXBKDATL-OAQYLSRUSA-N 424.497 3.197 30 50 HGEA O/C(CN1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)=N/Cc1cccnc1 328604060 IHQZVMJTFXNNLK-XMSQKQJNSA-N 404.474 3.037 30 50 HGEA C=CCn1c(S[C@@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1cccnc1 9426911 RQBDDAUCOGUFJP-ZDUSSCGKSA-N 401.521 3.195 30 50 HGEA C=CCC(O)(CC=C)CNCc1cccc(OC[C@H](O)CN2CCCCCC2)c1 12387319 UAOSYWRPKLUIPP-JOCHJYFZSA-N 402.579 3.275 30 50 HGEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)c1 4099289 ZZIOCPYRDFGCSS-PBHICJAKSA-N 423.465 3.422 30 50 HGEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)cc2)cc1 6308949 IYTOFBCOALHZQK-OAQYLSRUSA-N 423.465 3.485 30 50 HGEA C[C@@H]1CN(Cc2ccccn2)CCN1C(=O)c1ccc(COc2ccccc2C#N)o1 170597683 GFCOXSXOJXXWEK-GOSISDBHSA-N 416.481 3.472 30 50 HGEA Clc1ccccc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 8427421 GBBMBLIKVXUZQH-BUVRLJJBSA-N 423.908 3.420 30 50 HGEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1OC 4915338 PTUSYTRQFXPLCY-CVEARBPZSA-N 421.449 3.437 30 50 HGEA C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)[C@H]2CCOC2)CC1 12583729 NQKBBPUXHOINFQ-IBGZPJMESA-N 410.518 3.260 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 18061107 HIJHKAGKOMPAQJ-LJQANCHMSA-N 414.889 3.489 30 50 HGEA N#Cc1c(N)nc2c(c1-c1cc(Br)cs1)c(=O)nc1sccn12 19874374 GLCRUJGPJDKVDJ-UHFFFAOYSA-N 404.274 3.249 30 50 HGEA C=CCn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2cc(OC)c(OC)cc21 170624613 NVGBAETURJXVNA-UHFFFAOYSA-N 422.481 3.273 30 50 HGEA COC(=O)[C@H]1CCN2C(=O)N(c3ccc(N=C(C)O)cc3C(F)(F)F)C(=O)[C@H]2C1 328594892 FQDBQYLVALQBOX-IINYFYTJSA-N 413.352 3.034 30 50 HGEA CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cnc3c(c2)c(C)nn3C)C1=O 170604326 SNDVVCPNTDQMBH-GZTJUZNOSA-N 404.426 3.104 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCC(=O)O 882685 ANJSHLYFUCCRAW-FQEVSTJZSA-N 419.433 3.282 30 50 HGEA CCN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 100074661 XNMLFCLAKMVGRY-KRWDZBQOSA-N 411.483 3.136 30 50 HGEA C#CCCC1(CCC(=O)N[C@H](C(=O)O)c2c(C)nn(Cc3ccccc3)c2C)N=N1 2325900950 OQJPRILCAQGABR-FQEVSTJZSA-N 407.474 3.146 30 50 HGEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 1456176 IONKUQFQCQUQPN-AVRDEDQJSA-N 410.514 3.443 30 50 HGEA biogenic COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 9317207 KLOLXECWDIWLRV-VXLYETTFSA-N 415.431 3.424 30 50 HGEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cccn3-c3cccnc3)CC2)C1=O 11912329 LNMGLXYAYAFOBX-DEOSSOPVSA-N 421.545 3.361 30 50 HGEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC 17089903 MBDFLFRZLUQLOY-UUYOSTAYSA-N 414.487 3.023 30 50 HGEA CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)sc(C#N)c1C 17091380 UUGSNOFNSLZHKD-UHFFFAOYSA-N 418.387 3.482 30 50 HGEA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)C#Cc1ccccc1 20911578 FXUAAMIWLHTCDB-HSZRJFAPSA-N 421.560 3.480 30 50 HGEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)o1 100182636 NHCBRCUYEZDDCQ-SODDNPLVSA-N 421.409 3.395 30 50 HGEA CC1(C)OB(c2ccc(NC(=O)COc3ccc4ccc(=O)oc4c3)cc2)OC1(C)C 263616872 KZNLMPQYGHKHPJ-UHFFFAOYSA-N 421.258 3.110 30 50 HGEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 1060983 KNEJSZRHDZXHDF-UHFFFAOYSA-N 401.444 3.210 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 245227081 YTLXKLVBJVXWPN-FKAIMOKRSA-N 403.394 3.242 30 50 HGEA O=C(O)C[C@H]1S/C(=N/N=C/c2cn(Cc3ccccc3)c3ccccc23)NC1=O 6457330 NUXWBQQZYWVHHQ-NMONLQQWSA-N 406.467 3.086 30 50 HGEA Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(Br)c1 6795520 ASXJZZVERVAHRT-UHFFFAOYSA-N 422.235 3.103 30 50 HGEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1 15063465 IKEVEFGWVMEZLI-FQEVSTJZSA-N 417.500 3.169 30 50 HGEA CCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 102190945 IJTWJFQIBBDJJI-QGZVFWFLSA-N 411.476 3.294 30 50 HGEA COc1cc([C@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc(OC)c1OC 252430752 IAWPCTGRNYZZJU-DESBSMFKSA-N 422.441 3.221 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1 2393729 QKACFKVMRSBDAO-UHFFFAOYSA-N 409.471 3.028 30 50 HGEA C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OC)c(OC)c1 2977161 WMSHBGPYODWFMF-AFUMVMLFSA-N 408.458 3.364 30 50 HGEA O=C(C[C@H]1S/C(=N/N=C/c2c(F)cccc2Cl)NC1=O)Nc1ccccc1 16115521 WWYSJNJWSAUBEK-SBUZPKSBSA-N 404.854 3.429 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 19314954 JYOFOWDIPSLXLQ-KRWDZBQOSA-N 420.259 3.319 30 50 HGEA C=CCN(C(=O)CC1(CC(=O)N(CC=C)[C@@H]2CCOC2)CCCCC1)[C@@H]1CCOC1 2325742475 HCOBVBOJWKNDJZ-NHCUHLMSSA-N 418.578 3.324 30 50 HGEA COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 5101643 ZOZGXVQQGHDIRX-SDCZFJSOSA-N 410.499 3.344 30 50 HGEA CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(C)c1ccccc12 4166202 OGCRDKWOKYUQCM-XMMPIXPASA-N 424.497 3.088 30 50 HGEA C=CCn1c(CN(C)Cc2ccc3c(c2)OCCO3)nnc1SC[C@@H]1CCCO1 55284874 DVAOIPPDJHJTHO-KRWDZBQOSA-N 416.547 3.138 30 50 HGEA C#CC[C@]1(C(=O)NC[C@@H](C[C@H](C)O)c2ccccc2)CCCN1C(=O)OC(C)(C)C 253430628 FLIYIRXSOVHLGU-MFSJNOQSSA-N 414.546 3.450 30 50 HGEA CC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N2[C@@H]1c1ccccc1 1857526105 LQSBLPXRHRRMRW-AQNXPRMDSA-N 417.490 3.320 30 50 HGEA C[C@@H]1C[C@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(Cl)cc1 1875380961 FWBCBGSVONNGRU-RHSMWYFYSA-N 403.935 3.432 30 50 HGEA CCCCCCn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 4713325 PQFNMLXMAPGHQT-CFRMEGHHSA-N 416.913 3.493 30 50 HGEA CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)c2cccnc2)c(Br)c1 8575234 KNRPQBVFMUVWAX-UHFFFAOYSA-N 406.280 3.384 30 50 HGEA CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)c1 952968537 MYRIOUCEANHJIH-UHFFFAOYSA-N 411.546 3.046 30 50 HGEA Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)s1 6812797 FZJXFNNMYCJHPG-MRXNPFEDSA-N 403.479 3.039 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCCC[C@H]2CC)c1=O 15002519 HLFGHYCXBTXNKQ-QGZVFWFLSA-N 411.502 3.119 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1 20029009 OQOZRMVFEHAYCX-WILYLXEWSA-N 415.461 3.392 30 50 HGEA C=CCN1C(=O)/C(=C/c2cc(I)ccc2O)SC1=S 1199732 CUNMPQGVXLRUBW-XFFZJAGNSA-N 403.266 3.384 30 50 HGEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(OC)c1 1432344 GAHULNJWPSALHB-YYDVJCTNSA-N 419.477 3.489 30 50 HGEA COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)ccc1O 9015112 FMKXMYWCBRNXTE-INIZCTEOSA-N 418.243 3.371 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 17750863 XDAOGJSWUKDEDK-OAQYLSRUSA-N 424.497 3.152 30 50 HGEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 253500129 XFMPZUDTDPMMJQ-CDUIEDOUSA-N 402.487 3.141 30 50 HGEA biogenic Cc1c([C@H]2OCC[C@@H]2C(O)=Nc2nc3cc4c(cc3s2)OCCO4)cnn1C 328604701 KYLXFEBOAHLXJJ-GTNSWQLSSA-N 400.460 3.475 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CCc2cc(Cl)no2)C1 1857713520 ZIJYKFZYMWFUMO-OAHLLOKOSA-N 403.866 3.458 30 50 HGEA C#CCCC1(CCC(=O)Nc2cccc(N(CC(N)=O)Cc3ccccc3)c2)N=N1 2325894621 DAOJVVUDWXZGIR-UHFFFAOYSA-N 403.486 3.473 30 50 HGEA C#CC[C@@]1(C(O)=Nc2ccc(N3CCOCC3)cn2)CCCN1C(=O)OC(C)(C)C 328595731 CUROQJKMETYRTK-QFIPXVFZSA-N 414.506 3.299 30 50 HGEA CC1CC(C#N)(C(=O)N2CC[C@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)C1 952892469 HLNWHBYFAXBDSX-WQHGFJKVSA-N 405.380 3.104 30 50 HGEA N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCCC[C@@H]1[C@@H]1CCCC[C@H]1O 242183938 XDDDSUSLMDGNRB-PWRODBHTSA-N 407.518 3.088 30 50 HGEA C=CCC(O)(CC=C)[C@H](C)NCc1ccc(OCCN2CCN(CC)CC2)cc1 952960933 NFADHODOVFBFHU-NRFANRHFSA-N 401.595 3.064 30 50 HGEA CCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3ccc(F)cc3)NC)C2=O)cc1 13154617 KWIWSIMXBQNVLT-KRWDZBQOSA-N 401.463 3.497 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 19884509 GJPZLWRSUGSUBD-LJQANCHMSA-N 409.442 3.125 30 50 HGEA COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1 252327515 KZKKWYQBWMMMGH-OBGVVEBISA-N 416.433 3.120 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(CCOc3ccc(F)cc3)CC2)cc1 12456901 LULKCTZAHOQHKS-UHFFFAOYSA-N 424.516 3.061 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1ccc(Cl)cc1F 15306093 DRXWYFJXPPFMLP-DOMZBBRYSA-N 420.890 3.298 30 50 HGEA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)C#Cc3ccccc3)O2)CC1 12078894 DYEWAJPCINQBSB-HSZRJFAPSA-N 418.537 3.377 30 50 HGEA C=CCN(c1ccc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc1)S(C)(=O)=O 1110787 MJXIMKFFHMITDK-UHFFFAOYSA-N 402.472 3.068 30 50 HGEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 4915783 STKIJXGXZBCVCN-HZPDHXFCSA-N 423.465 3.422 30 50 HGEA N#Cc1ccc(-c2n[nH]c3c2CN(C(=O)[C@H]2CCCN(c4ccccn4)C2)CC3)cc1 20908588 ZKWBRVJLLMLJNZ-IBGZPJMESA-N 412.497 3.145 30 50 HGEA Cc1cc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc(C)c1Br 16193022 BFUPLLJIHOGESF-UHFFFAOYSA-N 422.235 3.217 30 50 HGEA C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(CC=C)C3=O)c2C)cc1 2175500 QHXGIHBLTRCVHH-XSFVSMFZSA-N 421.522 3.472 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2ccco2)cc1 11995892 OKBODQRGDVHRAB-QFIPXVFZSA-N 406.526 3.321 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13 252515433 JUKPWJGBANNWMW-YDCBSZKSSA-N 414.498 3.125 30 50 HGEA COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(F)cc3)C2=O)cc1 4188777 PSERZWBHLSCITM-FZJZADEZSA-N 414.462 3.148 30 50 HGEA O=C(c1ccc(COCC(F)(F)F)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 4652183 WHVQSQCGRJCJHK-CQSZACIVSA-N 402.266 3.186 30 50 HGEA CCOC(=O)c1ccc(N[C@H]2C=CC(=O)[C@H]2Nc2ccc(C(=O)OCC)cc2)cc1 6026565 ZGLGOGKPSFZBJV-FPOVZHCZSA-N 408.454 3.440 30 50 HGEA C=CCOC(=O)N[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 104841056 IFXXIYKRKUGABN-XOBRGWDASA-N 424.453 3.279 30 50 HGEA COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1OC 20029661 RVKSKSWYMJBWPV-FQEVSTJZSA-N 424.497 3.152 30 50 HGEA Cc1cc(N2CCN(CC#N)CC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1 20533641 HAZKIJICDLTVCL-UHFFFAOYSA-N 400.408 3.369 30 50 HGEA CN1C(=O)C[C@@H](C/N=C(/O)CCc2ccccn2)[C@@H]1c1cnn(Cc2ccccc2)c1 328603751 HAZSKIMNDYPXLE-YADARESESA-N 417.513 3.435 30 50 HGEA N#Cc1nccc(N2CC[C@@](c3nc(-c4cccc(F)c4)no3)(C(F)(F)F)C2)n1 952894562 RRISWJUFQMFBOX-QGZVFWFLSA-N 404.327 3.248 30 50 HGEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCC2=CN[C@@H]3C=CC=C[C@@H]23)C1=O 100853469 YYNHUHDXGKLILK-QEGJZFQBSA-N 416.477 3.452 30 50 HGEA C=C[C@H](CC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC)c1ccccc1 253425005 NLYGALAWJFZGHZ-CQSZACIVSA-N 403.460 3.191 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F 33936468 DNONYFKEVARLFG-QHLBDZCJSA-N 415.461 3.392 30 50 HGEA C[C@H](C#N)Oc1ccc(/C=c2/s/c(=C\C(=O)c3ccc(Cl)cc3)nc2O)cc1 1875255080 MCMJOKGCHJJUSO-DPJUKLNZSA-N 410.882 3.285 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 4756200 VYRHJYIGFHRVQI-NRFANRHFSA-N 424.472 3.045 30 50 HGEA CCc1nc(C/C(O)=N/C[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)cs1 328607184 VECODBWSMGBRJW-ORAYPTAESA-N 403.552 3.326 30 50 HGEA Cc1ccc(S(=O)(=O)OCCOCCOC(=O)c2c(C)cc(C)cc2C)cc1 3123179 VJMUOQVCQLBXMC-UHFFFAOYSA-N 406.500 3.499 30 50 HGEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1cccc(Cn2ccnc2)c1 328603354 FVHIIBRZDQKGDE-UNMCSNQZSA-N 423.517 3.399 30 50 HGEA O=S1(=O)OC[C@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 2517047 AAPVQEMYVNZIOO-GXZSMAFLSA-N 422.928 3.356 30 50 HGEA Cc1ccc(C)c(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)c1 169780220 LREDVEXMTUWERC-UHFFFAOYSA-N 411.465 3.082 30 50 HGEA O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1cccc2cccnc12 2841563 GILIFFJMQPCNGW-UHFFFAOYSA-N 404.403 3.305 30 50 HGEA CCc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1 4384561 BAQHBIGFLTXVPW-LJQANCHMSA-N 400.482 3.470 30 50 HGEA O=C(CCCS)NC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 98208070 ZPXCEHMKUTXHRZ-UHFFFAOYSA-N 405.347 3.189 30 50 HGEA in-vitro C=CCc1cc(C(=O)N2CCN3C(=O)OC[C@]3(Cc3ccccc3)C2)ccc1OC 1857671337 FWQGWHNYCDJZQM-DEOSSOPVSA-N 406.482 3.313 30 50 HGEA C[C@@H](C#N)Oc1ccc(/C=c2/s/c(=C\C(=O)c3ccc(Cl)cc3)nc2O)cc1 1875255081 MCMJOKGCHJJUSO-RANQXJQQSA-N 410.882 3.285 30 50 HGEA CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1cc(I)ccc1F 4529855 YNGXWUKXICJJFU-AWEZNQCLSA-N 414.218 3.427 30 50 HGEA Cc1c(N/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)O)c(=O)n(-c2ccccc2)n1C 4964937 DNCNUAQOCZVIGE-ATVHPVEESA-N 411.845 3.401 30 50 HGEA C=CCn1c([C@H](C)Oc2ccc(OCC)cc2)nnc1N1CCC(C(=O)OC)CC1 253398620 XWYGFAOUXMCDOT-INIZCTEOSA-N 414.506 3.392 30 50 HGEA COCCN1C(=O)C[C@@H](CNc2ncc(C#N)cc2Cl)[C@@H]1c1cnn(C(C)C)c1 328604841 LJHWZNPVWQNUPU-HNAYVOBHSA-N 416.913 3.032 30 50 HGEA CC(=O)O[C@@H]1C[C@]2(C)C(C(=O)CO)=CC[C@@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F 1772491658 RCSVCMFFZQVIMI-YCDCWROISA-N 402.462 3.026 30 50 HGEA O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br 1669663 LWHDQPLUIFIFFT-UHFFFAOYSA-N 423.680 3.141 30 50 HGEA biogenic,in-vitro NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1 2532192 MUVRDNDLFCMCFY-ZVHZXABRSA-N 419.462 3.292 30 50 HGEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(OC)c2c(c1)OCCO2 217822476 ABDVJRZXPHWFCE-OAHLLOKOSA-N 424.405 3.004 30 50 HGEA biogenic C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2800946 RBGCVBIKXLWDGT-FQEVSTJZSA-N 413.470 3.410 30 50 HGEA C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 170616944 ZCXJFGLFDILMEQ-IAGOWNOFSA-N 412.515 3.020 30 50 HGEA Cc1ccc(C#N)cc1S(=O)(=O)Nc1ccc(Cl)c(CN2CCOCC2)c1 225478443 JSLCNBFSLQWAFB-UHFFFAOYSA-N 405.907 3.153 30 50 HGEA C=CCNC(=S)NN=Cc1c(Sc2ccc(C)cc2)nc2ccccn2c1=O 254744879 YQVNNOZIYIJHSU-UHFFFAOYSA-N 409.540 3.138 30 50 HGEA C#CCCC1(CCC(=O)NCc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)N=N1 2325894819 RECVVORPUOPPLT-UHFFFAOYSA-N 405.458 3.205 30 50 HGEA C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1Br 4865649 KRXFTNNPFXZZQC-MDWZMJQESA-N 412.261 3.223 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 13130944 BWYBCZCTDVSLTM-FQEVSTJZSA-N 402.454 3.255 30 50 HGEA Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2ccc(I)cc2)c1 16426167 KOYXHLIGYBCWDL-UHFFFAOYSA-N 424.238 3.151 30 50 HGEA N#Cc1cccc(-n2ccc(C(=O)N3CCC[C@@H]3c3cccc4c3OCCO4)n2)c1 409639715 DVGSJWQGFOMVCL-HXUWFJFHSA-N 400.438 3.492 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2800971 OPZGDVQHOJOHHD-IBGZPJMESA-N 414.458 3.388 30 50 HGEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(=O)O)cc2)cc(OC)c1OC 5795166 QZYJXAHTVCTHQK-KEBDBYFISA-N 414.443 3.214 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1 4820052 XGYIDNZOLQFXAX-GOSISDBHSA-N 417.483 3.380 30 50 HGEA CC1(C)OB(c2cc(Br)cc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C 169746546 SBTVIDRGECAWAZ-UHFFFAOYSA-N 408.938 3.048 30 50 HGEA C=CCOc1ccccc1CN1CCc2nnc([C@@H](CC(C)C)NC(C)=O)n2CC1 11783817 JZDPBWRAGOUJGS-HXUWFJFHSA-N 411.550 3.125 30 50 HGEA CCOC(=O)COc1c(Cl)cc(/C=N\Nc2cccc(C(=O)O)c2)cc1OC 32227800 WSKARAXXIHEJLI-FBHDLOMBSA-N 406.822 3.435 30 50 HGEA CC1(C)OB(c2cc(Cl)c(OCCN3CCOCC3)c(Cl)c2)OC1(C)C 169955883 BKVUERTVGUEFAF-UHFFFAOYSA-N 402.127 3.004 30 50 HGEA O=C(O)C[C@@H]1SC(N/N=C/c2cccc(OCc3ccccc3Cl)c2)=NC1=O 7003290 AVFQWMVQOVHLSM-CTJICSLTSA-N 417.874 3.315 30 50 HGEA C[C@H]1CN(Cc2ccccn2)CCN1C(=O)c1ccc(COc2ccccc2C#N)o1 170597684 GFCOXSXOJXXWEK-SFHVURJKSA-N 416.481 3.472 30 50 HGEA C#CCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21 230495868 OCTDWUOGUCSHAK-UHFFFAOYSA-N 413.385 3.029 30 50 HGEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1OC 4915359 PTUSYTRQFXPLCY-JKSUJKDBSA-N 421.449 3.437 30 50 HGEA Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccnc1 9304398 YJRZICIHAWOLGH-UHFFFAOYSA-N 410.528 3.420 30 50 HGEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C 257359171 YVPGZUWNVLRAKT-GSPQZTPGSA-N 402.462 3.026 30 50 HGEA CC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3N2[C@@H]1c1ccccc1 1857526104 LQSBLPXRHRRMRW-AABGKKOBSA-N 417.490 3.320 30 50 HGEA CC(=O)CC1(C(=O)N2CCN([C@H](C#N)c3ccc(Br)cc3)CC2)CCC1 241132820 JLYRXROPLFVLMZ-GOSISDBHSA-N 418.335 3.307 30 50 HGEA C#Cc1cccc(C(=O)N2CCC[C@@H](N(C)CCc3ccc(OC)c(OC)c3)C2)c1 11997270 GJNGPSJIGKEZTO-JOCHJYFZSA-N 406.526 3.464 30 50 HGEA COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1 61960884 XVRHLVRBGIFJOU-XGIGFIBQSA-N 413.455 3.014 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccncc1 778519 MTDYBVMQUBDDIK-UHFFFAOYSA-N 411.487 3.274 30 50 HGEA C=CCN(c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)cc1)S(C)(=O)=O 2882304 IPNAEXNEEPOODR-UHFFFAOYSA-N 422.890 3.331 30 50 HGEA COc1ccc(C/C(N)=N/OC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC 5093324 SKTKORLARNJVHR-UHFFFAOYSA-N 406.866 3.411 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccnc1 5151878 JWKQMOMNGNJFCY-XOBRGWDASA-N 408.454 3.020 30 50 HGEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(OC)c(OC)c3)CC2)C1=O 12204828 RQSKXKVNZBGAQN-QHCPKHFHSA-N 415.534 3.193 30 50 HGEA CC1CC(C#N)(C(=O)N2CC[C@@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)C1 952892473 HLNWHBYFAXBDSX-ZZHQXOFYSA-N 405.380 3.104 30 50 HGEA C#CCCC1(CCNC(=O)c2sc(N3CCOCC3)nc2-c2ccccc2)N=N1 2325893700 TZJXXJHHOMEMKI-UHFFFAOYSA-N 409.515 3.342 30 50 HGEA C=CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 2987754 XOPGURHUEMPZRZ-UHFFFAOYSA-N 413.326 3.487 30 50 HGEA CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)cc1OC(C)=O 4656191 KSBWQSQABTVFGA-LOEPPTBISA-N 413.293 3.305 30 50 HGEA C=CCOc1cc(OC)ccc1C(=O)NCCN(CC1CC1)C(=O)[C@H](C)CC=C 1875295444 YFEUYRTWQISRTM-QGZVFWFLSA-N 400.519 3.441 30 50 HGEA O=C(O)C[C@H]1SC(N/N=C/c2ccc(OCc3ccccc3Cl)cc2)=NC1=O 7003226 WMHSRISSIKRXCQ-PPAWOMOGSA-N 417.874 3.315 30 50 HGEA COc1cc(C#N)cc(I)c1OC(=O)c1ccc([N+](=O)[O-])cc1 16195105 ZHNJKKSRRVKEFC-UHFFFAOYSA-N 424.150 3.299 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(I)c1 19639207 DTBZMXXUQYDGCJ-MRXNPFEDSA-N 423.250 3.432 30 50 HGEA Cc1c(CCC#N)c(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 22356993 WELBMKPWMMFSBD-UHFFFAOYSA-N 402.502 3.258 30 50 HGEA Oc1c(I)cc2oc3c(c2c1/C=N/n1cnnc1)CCCC3 23634096 OTFFIGGPVHZDNM-KPSZGOFPSA-N 408.199 3.096 30 50 HGEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2ccccc2n(C)c1=O 217682511 VKLXKBWDDOJDIX-INIZCTEOSA-N 417.417 3.077 30 50 HGEA biogenic COCCc1noc([C@H]2CCCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)n1 952963443 INLNRYBWBWBBRQ-KRWDZBQOSA-N 409.486 3.171 30 50 HGEA COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1 252394565 SSOHBSMLZMYBDC-MEZZYSDDSA-N 416.433 3.120 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 17747677 WRKZAZVWAIIFGB-HKUYNNGSSA-N 408.410 3.352 30 50 HGEA COc1cc(C)c(/C(O)=N/C[C@@H]2CCn3ncc(/C(O)=N/C(C)C)c3C2)cc1OC 328605255 MWRCJXYTNAMICB-OAHLLOKOSA-N 414.506 3.489 30 50 HGEA COc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 4820800 FMEFVIZRMRKFNG-HNAYVOBHSA-N 420.465 3.179 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 100496153 YNXZZKNCJWCBIG-FQEVSTJZSA-N 413.470 3.209 30 50 HGEA O=C(O)C[C@H]1SC(N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)=NC1=O 6996802 VVANUFHZPOBCDZ-PPAWOMOGSA-N 417.874 3.315 30 50 HGEA Cc1ccc(S(=O)(=O)O[C@@H]2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1 263625421 ZVOMLUSTFVABSP-INIZCTEOSA-N 411.520 3.259 30 50 HGEA N#Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 7599945 ZKSAPNZXDWVANM-UHFFFAOYSA-N 403.891 3.251 30 50 HGEA COc1cc(OC)c([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1OC 1432922 BWHOBLYAOBHNTK-CQSZACIVSA-N 402.491 3.148 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 245226580 DPZVTARSLXDWKA-MUQPGVHGSA-N 417.421 3.315 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1cccnc1 1443643 ITJZIJIFFUBRSD-UHFFFAOYSA-N 410.459 3.474 30 50 HGEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1OC 20029662 RVKSKSWYMJBWPV-HXUWFJFHSA-N 424.497 3.152 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 33936484 HMMWGANUGLDPOE-PZDGAKPMSA-N 403.500 3.314 30 50 HGEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 170596488 QHLRBVOSMWBPDF-UGKGYDQZSA-N 419.525 3.463 30 50 HGEA COCCn1cc([C@H]2[C@H](C/N=C(/O)c3ccccc3F)CC(=O)N2C(C)(C)C)cn1 328605886 PPKSGWYUQWJOTH-MGPUTAFESA-N 416.497 3.362 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 19727305 ZZBMTCCXPKTQKJ-YARKZXGKSA-N 401.459 3.154 30 50 HGEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)C(O)=NC1=S 15837242 SMLCMYYWBNXQOC-GZTJUZNOSA-N 409.467 3.445 30 50 HGEA CCOC(=O)c1sc(NN=C2C(=O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C 939207 WSQNZMIETXTQGZ-UHFFFAOYSA-N 408.476 3.136 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 17145983 PEKLZXPOPAPIRN-LJQANCHMSA-N 409.442 3.043 30 50 HGEA O=C(O)C[C@@H]1S/C(=N/N=C/c2cn(Cc3ccccc3)c3ccccc23)NC1=O 4755604 NUXWBQQZYWVHHQ-QPHXDFOYSA-N 406.467 3.086 30 50 HGEA COc1ccccc1N1CCN(c2ncccc2CNc2cccc(C#N)n2)CC1 67855125 YYYONRGKEGREFE-UHFFFAOYSA-N 400.486 3.296 30 50 HGEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)Cc1csc(-c2cccnc2)n1 225610527 GKVMQVFPCGIAIV-QGZVFWFLSA-N 417.538 3.352 30 50 HGEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 20119936 YYZXXLTZCRHFEF-HXUWFJFHSA-N 410.470 3.374 30 50 HGEA CC(=O)c1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1 100068625 KSESBVLOUUQGAQ-BTZNOAQDSA-N 414.512 3.264 30 50 HGEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]21C 257357543 OTBHQPRZABRZMT-PHQLMMFBSA-N 416.489 3.272 30 50 HGEA N#CCCCNC(=O)N1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952894199 QNSDOPVSHMZHMC-KRWDZBQOSA-N 411.359 3.395 30 50 HGEA C#CCCC1(CCNC(=O)c2cc(C)nc3onc(-c4c(C)nn(C)c4C)c23)N=N1 1875381718 FLAPVVRHYVHNLV-UHFFFAOYSA-N 405.462 3.244 30 50 HGEA C[C@@H]1CN(c2ccc(N=C(O)[C@@H]3CC(=O)N(c4ccccc4F)C3)cn2)C[C@@H](C)O1 328590303 LPEGZUDDQYSQOS-BZUAXINKSA-N 412.465 3.475 30 50 HGEA C=CCc1cc(C(=O)N2CCN3C(=O)OC[C@@]3(Cc3ccccc3)C2)ccc1OC 1857671338 FWQGWHNYCDJZQM-XMMPIXPASA-N 406.482 3.313 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H](C(=O)O)c2c(C)nn(-c3ccc(F)cc3)c2C)N=N1 2325901073 SOSIDVQSGDKCRP-LJQANCHMSA-N 411.437 3.226 30 50 HGEA CCOC(=O)c1c(N=Cc2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CCN(C)C2 252680122 WDWARICSDFMDCS-UHFFFAOYSA-N 419.459 3.286 30 50 HGEA N#Cc1ncc(C(F)(F)F)cc1-n1nc2c(Cl)cc(C(F)(F)F)cn2c1=O 261494832 KONJUZUFPZBEKC-UHFFFAOYSA-N 407.661 3.443 30 50 HGEA CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)N2CCCC2)C(=O)C1 4625087 JPOZRQHPVQBRJZ-UHFFFAOYSA-N 408.498 3.371 30 50 HGEA CC[C@H]1SC(/N=C(\O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)=NC1=O 9013086 IKLWPGJDFHEZAK-IAGOWNOFSA-N 421.478 3.258 30 50 HGEA CN1Cc2cc(NS(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)ccc2NC1=O 479557325 LLKPGWLEVICBCQ-UHFFFAOYSA-N 410.377 3.355 30 50 HGEA CCOC(=O)[C@H]1CCCN(CN2C(=O)/C(=N/Nc3ccccc3F)c3ccccc32)C1 19932333 FEYBHDULQGPXKO-RBYZGFTMSA-N 424.476 3.221 30 50 HGEA CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1 19999610 IZEOQXAJBWFAOD-GOSISDBHSA-N 400.500 3.287 30 50 HGEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCN(c4ccccc4)CC3)o2)cc1 826802925 NYQABPJUAMRQOQ-UHFFFAOYSA-N 408.483 3.033 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I 19314938 WSJJOIXVRZCAKA-MRXNPFEDSA-N 423.250 3.432 30 50 HGEA C#CCN(CC=C)C(=O)c1ccccc1OC1CCN(C(=O)c2cccnc2)CC1 11812699 QAFVQBDLYQHMQB-UHFFFAOYSA-N 403.482 3.027 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 17969459 DVXANZJXHDDMLS-OAQYLSRUSA-N 424.497 3.234 30 50 HGEA C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2905873 FUEUWVKDSKCURT-UHFFFAOYSA-N 413.326 3.487 30 50 HGEA COc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1 101075848 FMFULUPKEATSJR-LJGNEGKFSA-N 421.409 3.395 30 50 HGEA N#Cc1c(N)nc2sc(C(=O)Nc3ccc4c(c3)OCCO4)c(N)c2c1C1CC1 1772820622 QVFBFMUWRCATSK-UHFFFAOYSA-N 407.455 3.233 30 50 HGEA C#Cc1cncc(C(=O)N2CC[C@@H]([C@@H]3CCCN3C(=O)c3ccc(Cl)c(O)c3)C2)c1 1875360792 LMVTWGAAEZAFEY-XLIONFOSSA-N 423.900 3.189 30 50 HGEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 11814546 POGSXXDXJGZJDQ-HSZRJFAPSA-N 419.525 3.370 30 50 HGEA COc1cccc(C(=O)N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)c1 6661791 ZXNWWMBVYPFEJU-UHFFFAOYSA-N 418.453 3.193 30 50 HGEA O=C1Oc2ccccc2C(=O)C1=CNC[C@H](c1ccco1)S(=O)(=O)c1ccccc1 2084185370 QYMNDOHWDOBPRT-HXUWFJFHSA-N 423.446 3.070 30 50 HGEA CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)ccc1O 4427194 MQBFCAUGQVHNFH-FQEVSTJZSA-N 411.454 3.324 30 50 HGEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C 71770315 OTBHQPRZABRZMT-WNZOUGAESA-N 416.489 3.272 30 50 HGEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1O 19772492 ZIKSLMBISIHCGH-YCRPNKLZSA-N 413.470 3.091 30 50 HGEA C=CCOc1ccc(C(=O)Nc2cccc(C(=O)N3CCC[C@@H](O)C3)c2)cc1OC 476351385 OOBYUYWVTYTBLC-LJQANCHMSA-N 410.470 3.109 30 50 HGEA Cc1c(I)cnc(N2CCC(c3cccnn3)CC2)c1C#N 2325854238 TZJSBKCPVASITO-UHFFFAOYSA-N 405.243 3.040 30 50 HGEA C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 12191547 ZMBQCMFGSJHWJO-RUZDIDTESA-N 419.525 3.402 30 50 HGEA O=C1C(=O)C(Br)=C(Br)C(Br)=C1Br 1648358 DXKHBLYQXDEINJ-UHFFFAOYSA-N 423.680 3.141 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccco1 2372486 JJVJRLHYSISTAL-UHFFFAOYSA-N 400.460 3.472 30 50 HGEA COc1cccc(N2C[C@@H](NC(=O)CC3=C(c4ccccc4)CCC3=O)CC2=O)c1 952974433 AXCZBSUIXWNUNU-KRWDZBQOSA-N 404.466 3.124 30 50 HGEA C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1I 5051205 VODWMFZUNXNJGH-UHFFFAOYSA-N 406.223 3.459 30 50 HGEA N#Cc1ccc(Sc2nc(Sc3ccc(C#N)cn3)nc(N3CCCC3)n2)nc1 1875391184 NIADQTCXAHBNQT-UHFFFAOYSA-N 418.511 3.308 30 50 HGEA CCCCN1C(=O)[C@@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)C(C(C)=O)=C1C 3017189 FLZJULXRKYSSAI-LJQANCHMSA-N 412.408 3.231 30 50 HGEA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 11761811 KQGDEMFNNVZFCL-DEOSSOPVSA-N 413.514 3.361 30 50 HGEA CC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@]1(NC(=O)C1CCCCC1)C(F)(F)F 2871595 SXRQZFLYANIFBP-IBGZPJMESA-N 412.408 3.482 30 50 HGEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1CCCc1ccccc1 11762914 ZFJQHAPORLSLAI-JOCHJYFZSA-N 409.574 3.323 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 19760466 SOIWMEGZFXBTOQ-LJQANCHMSA-N 416.430 3.143 30 50 HGEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cccc([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2C12CC2 245226550 BOJFYWGNTGZTQG-NIDZPHRUSA-N 403.394 3.386 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1 19949617 AUHFZAHUJDENCP-QGZVFWFLSA-N 415.471 3.186 30 50 HGEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@H](CC)OC)nc2c1=O 72421025 DRNXGIQMSLJFHE-AWEZNQCLSA-N 414.893 3.157 30 50 HGEA Cn1nc2c(c1C/N=C(/O)CCCn1c(=O)oc3cc([N+](=O)[O-])ccc31)CCCC2 328594099 PLWQZNANPROQMF-UHFFFAOYSA-N 413.434 3.052 30 50 HGEA Cc1ccc(N=C(O)C(=O)N2C[C@H]3CCC[C@@]3(c3nc(-c4cnccn4)no3)C2)cc1 328607299 VIDYNCWDCBCDBU-IVZQSRNASA-N 418.457 3.003 30 50 HGEA COC(=O)c1cccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)c1 245226930 SSOHBSMLZMYBDC-HRFMKDBOSA-N 416.433 3.120 30 50 HGEA C#CC[C@]1(C(=O)NC[C@@H](C[C@@H](C)O)c2ccccc2)CCCN1C(=O)OC(C)(C)C 253430621 FLIYIRXSOVHLGU-DRMXPCRNSA-N 414.546 3.450 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H](C)c2ccc(N3C[C@@H](C)CS3(=O)=O)cc2)N=N1 1875381964 MKXSJSFCMJHSOG-CVEARBPZSA-N 402.520 3.005 30 50 HGEA C=CC[C@H](CO)CNC(=O)CSc1nc2ccccc2nc1N1CCC(C)CC1 2325723705 JZWNHHUDUWXRMK-KRWDZBQOSA-N 414.575 3.259 30 50 HGEA COc1ccc(/C(C)=N/NC(=N)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1F 100568086 RTXZEZZDURWWBY-FZJZADEZSA-N 414.462 3.148 30 50 HGEA COc1ccc(/C=N/NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)cc1CO 1175282 MRTCHOLTCKEZIM-UFWORHAWSA-N 403.287 3.115 30 50 HGEA N/C(=N\OC(=O)c1cccc(I)c1)c1ccc(Cl)cc1 4682708 FXUBHHUHRZMCSG-UHFFFAOYSA-N 400.603 3.422 30 50 HGEA C=CCN1C[C@@H](C(=O)NC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)CC1=O 952961224 ZBJLUONLXFYKQP-QHCPKHFHSA-N 417.553 3.469 30 50 HGEA CCc1nnc(N/N=C/c2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)n1N 5094575 LIXFSGFMYPPLIU-AUEPDCJTSA-N 418.860 3.380 30 50 HGEA C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1COC 15003003 HSJXZRNVMKFPLR-UHFFFAOYSA-N 419.485 3.299 30 50 HGEA Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CCCC2 1070718 KORNIBIXCGUGDU-UHFFFAOYSA-N 424.280 3.313 30 50 HGEA Cc1c(/N=C(\S)NC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 1158872 HSVHPFMXSXCJCD-UHFFFAOYSA-N 400.891 3.485 30 50 HGEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])c(C)s1 1022110 YXZWWFZYQQDDNQ-HNNXBMFYSA-N 406.460 3.455 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccnc1 4689966 MPIOXPIOGKALDC-UHFFFAOYSA-N 415.500 3.105 30 50 HGEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1 100182633 NHCBRCUYEZDDCQ-AOEIFOONSA-N 421.409 3.395 30 50 HGEA COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)c1 252394566 SSOHBSMLZMYBDC-OBGVVEBISA-N 416.433 3.120 30 50 HGEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1 826802935 PZIKSFMUQUUJKC-UHFFFAOYSA-N 422.510 3.028 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(CCn2c(=O)oc3ccccc32)C1 1857715689 CWTJKRMFEXPJLO-GOSISDBHSA-N 407.470 3.266 30 50 HGEA C=C1CC(CC(=O)N[C@@H]2CCCN(Cc3cn([C@@H](C)c4cccc(F)c4)nn3)C2)C1 1875337612 AVNSKDSUOIIYIR-LAUBAEHRSA-N 411.525 3.463 30 50 HGEA O=C(O)CCCOc1cccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c1 139770458 RTISDKJCDRNVOZ-FSJBWODESA-N 411.483 3.463 30 50 HGEA CN1Cc2cc(NS(=O)(=O)c3ccc(C(F)(F)F)c(C#N)c3)ccc2NC1=O 443410512 AUGNVVRYIPGPEL-UHFFFAOYSA-N 410.377 3.355 30 50 HGEA C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(C)cc1 1135678 CUADPOFOSPNYGA-UHFFFAOYSA-N 420.465 3.451 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 4820089 KHRZGXUFMCGYJG-QGZVFWFLSA-N 416.817 3.473 30 50 HGEA C#CCCC1(CCC(=O)Nc2nn(C)c3c2CCN(C(=O)OC(C)(C)C)C3)N=N1 2325894693 ICWXOUYKZIMIBQ-UHFFFAOYSA-N 400.483 3.008 30 50 HGEA O=C(O)COc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 4889169 HMDDNEYOGWFUOB-PCLIKHOPSA-N 403.482 3.455 30 50 HGEA CSCC[C@@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc(-c2ccco2)no1 824896237 KKPQWJKCWPKZGX-YPDDLIOESA-N 411.439 3.399 30 50 HGEA COc1ccc(N/C(=N/C(=N)NC(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1 13757911 CMQBTHGPZHRMAI-UHFFFAOYSA-N 417.473 3.347 30 50 HGEA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(N)=S)cc1OC 2544389 WHDFEVAIULXUNQ-FSJBWODESA-N 409.467 3.243 30 50 HGEA C=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CCC2 2837615 NQDYHDZKSATJKD-UHFFFAOYSA-N 415.515 3.220 30 50 HGEA CC(C)c1nc([C@H](Cc2ccccc2)N/C=C2/C(=O)Oc3ccccc3C2=O)n[nH]1 828327391 RNNZLONZWSJMNW-KJCUYJGMSA-N 402.454 3.487 30 50 HGEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1 798989 ZZBOMCOXYXRCRV-GOSISDBHSA-N 407.378 3.438 30 50 HGEA COc1ccc(C/C(=N/n2c(C)nnc2C)c2ccc(OC)c(OC)c2)cc1OC 4950536 JUZPGHJJWNWFPP-BWAHOGKJSA-N 410.474 3.424 30 50 HGEA Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)o1 1775964850 IDYNBLPNUXGVTI-UHFFFAOYSA-N 408.483 3.033 30 50 HGEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 796081 VRUPAWCKQIXYKC-FQEVSTJZSA-N 418.405 3.224 30 50 HGEA N#Cc1cc(NN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c([N+](=O)[O-])cc1C#N 4524338 SPTJKRDQYGJYAD-UHFFFAOYSA-N 402.153 3.268 30 50 HGEA C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Br 6491908 CXVFYMWDTQRPAI-NTEUORMPSA-N 424.272 3.061 30 50 HGEA CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)c2ccccn2)c(Br)c1 8575244 HCHOAAPJTGEUSU-UHFFFAOYSA-N 406.280 3.384 30 50 HGEA COc1cccc2cc(C(=O)Nc3sc(C(=O)N(C)C)c(C)c3C#N)c(=N)oc12 17088480 RCVVUEZRCRQBQJ-UHFFFAOYSA-N 410.455 3.117 30 50 HGEA N#CC1CCN(C(=O)[C@H]2CCCN(C3CCN(CCc4ccccc4)CC3)C2)CC1 82157571 USSRAZNFQQUAJJ-QHCPKHFHSA-N 408.590 3.168 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O 1213526 QJTAWHIEWLCIJS-MHWRWJLKSA-N 412.829 3.449 30 50 HGEA C=CCn1c(CN(C)Cc2cccc(OC)c2O)nnc1SC[C@@H]1CCCO1 55072856 VTLCXJWQFBQSNO-INIZCTEOSA-N 404.536 3.081 30 50 HGEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCc3ccc(C)o3)nc2c1=O 72447901 MKGFZTOCTHXUKP-UHFFFAOYSA-N 406.442 3.390 30 50 HGEA Cc1ccc(S(=O)(=O)O[C@H]2COC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1 263625422 ZVOMLUSTFVABSP-MRXNPFEDSA-N 411.520 3.259 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(S(=O)(=O)c2cccc(C)c2)C1 1857721450 PHGOIVWMZMWJFV-GOSISDBHSA-N 400.500 3.355 30 50 HGEA COc1ccc(-c2csc(C3=C(N)N(CCc4nc(C)cs4)CC3=O)n2)cc1 218150509 GAXKPRRPWYZIEA-UHFFFAOYSA-N 412.540 3.338 30 50 HGEA COc1ccccc1OCCOc1ccc(Br)cc1/C=N/n1cnnc1 6675112 ZYYFKQWATBQNQR-SSDVNMTOSA-N 417.263 3.389 30 50 HGEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccc([N+](=O)[O-])c1 9970936 OLAXFDCYBCTNNL-UHFFFAOYSA-N 402.461 3.227 30 50 HGEA CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 252469993 GXDMVUXXQWPASS-UDCLQTDBSA-N 411.370 3.373 30 50 HGEA COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 2413647 VCLNSPDFNVMGCF-LJQANCHMSA-N 408.483 3.277 30 50 HGEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)c(OC)c2)c1 4099297 ZZIOCPYRDFGCSS-WMLDXEAASA-N 423.465 3.422 30 50 HGEA Cc1ccc(SCc2cc(=O)nc(/N=C(\N)Nc3ccc4c(c3)OCCO4)[nH]2)cc1 17196373 TWOGFEZVVKEUDZ-UHFFFAOYSA-N 423.498 3.200 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)Cc2cccs2)c1=O 12281031 JISMMRDIECWFHU-UHFFFAOYSA-N 421.522 3.146 30 50 HGEA C#CC[C@]1(C(=O)NC[C@H](C[C@@H](C)O)c2ccccc2)CCCN1C(=O)OC(C)(C)C 253430624 FLIYIRXSOVHLGU-LJFZDNNRSA-N 414.546 3.450 30 50 HGEA O=C(N=C1SC2=C(CCCC2)/C1=C(\O)N[C@@H]1CCS(=O)(=O)C1)c1cccs1 334158644 YWFJBCCNEDHOPV-JWIFTCQASA-N 424.569 3.408 30 50 HGEA C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC 3005702 JCOHRAXCXIXCQA-LCYFTJDESA-N 411.321 3.490 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 795055 MQDWJQOZQAWYHL-IFXJQAMLSA-N 413.426 3.054 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 4756199 VYRHJYIGFHRVQI-OAQYLSRUSA-N 424.472 3.045 30 50 HGEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1O 19774678 CUADCOLSNAOSOS-IBGZPJMESA-N 401.459 3.329 30 50 HGEA N#Cc1ccc(N2CCN(c3ccc(Br)c(C(F)(F)F)n3)CC2)cn1 225814057 AQXBICBEFQTJJG-UHFFFAOYSA-N 412.213 3.456 30 50 HGEA N#Cc1ccccc1-c1ccc(CN2C[C@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CO)o1 1857718289 RUQTYFINYFTRMP-RVFVQDDPSA-N 400.478 3.387 30 50 HGEA C=CCC(C)(C)CCN=c1cc[nH]cc1S(=O)(=O)N1CC[C@@H]([C@@H]2CCCO2)C1 1875342716 DPEPBNDNSDSYMN-MJGOQNOKSA-N 407.580 3.097 30 50 HGEA C[C@H]1[C@@H](/N=C/c2ccc(OC(F)F)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N1C 5676979 JALWHXVFTLXOPR-YWDKAZLUSA-N 404.373 3.266 30 50 HGEA C=CCOc1ccccc1CN1CCc2nnc([C@H](NC(=O)CC)C(C)C)n2CC1 14989774 QQBKLMYRGJARBE-JOCHJYFZSA-N 411.550 3.125 30 50 HGEA CSCC[C@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc(-c2ccco2)no1 824896233 KKPQWJKCWPKZGX-CMPYXILNSA-N 411.439 3.399 30 50 HGEA C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OCC)c2)SC1=S 1149176 BEHQMIINARYLNP-LFIBNONCSA-N 407.513 3.414 30 50 HGEA CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1 2531746 QUXSXSUVXUAABE-KEBDBYFISA-N 422.304 3.234 30 50 HGEA CNC(=S)N/N=C/c1ccccc1OCCOc1ccc(Br)cc1 2971162 PZTYZDSLKIAJKI-UDWIEESQSA-N 408.321 3.335 30 50 HGEA O=C(c1ccc(COCC(F)(F)F)cc1)N1N=C(C(F)F)C[C@]1(O)C(F)F 4652184 WHVQSQCGRJCJHK-AWEZNQCLSA-N 402.266 3.186 30 50 HGEA CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 253499406 GHPORMLBYXHFAV-XTLOXNCBSA-N 416.514 3.240 30 50 HGEA biogenic C=CCC(O)(CC=C)[C@H](C)NC(=O)[C@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 12037721 HJEAZVOAINABIR-LAUBAEHRSA-N 424.545 3.304 30 50 HGEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 1155939 SCBJILOXRMWGCY-UDWIEESQSA-N 421.475 3.222 30 50 HGEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2ccccc2n(C)c1=O 217682596 VKLXKBWDDOJDIX-MRXNPFEDSA-N 417.417 3.077 30 50 HGEA biogenic C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1OCC 245226998 VSXSWWHUESONNS-KSGSWWRHSA-N 424.884 3.138 30 50 HGEA COc1cc([C@@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc(OC)c1OC 252430753 IAWPCTGRNYZZJU-KCOOCBJMSA-N 422.441 3.221 30 50 HGEA COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C 4916213 GULDZOVELMZRNH-XOMICKMZSA-N 414.443 3.194 30 50 HGEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccs3)NC2=O)cc1 6508530 AOMWYBBDZBSKRD-BKQORJHRSA-N 402.501 3.097 30 50 HGEA C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 10300822 DAXSEDQQFRRZHE-CYBMUJFWSA-N 409.471 3.374 30 50 HGEA C=CCSc1nnc([C@@H]2CCCN(Cc3cc(OC)c(O)c(OC)c3)C2)n1C 299760170 OAXHUXHBJVPZKQ-OAHLLOKOSA-N 404.536 3.196 30 50 HGEA C=CCOC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2556582 LRBARFFNYOKIAX-FQEVSTJZSA-N 409.438 3.488 30 50 HGEA in-vitro COc1cccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 13810495 MKJSGMZFEBQWPQ-RAXLEYEMSA-N 410.455 3.095 30 50 HGEA CCN(C(=O)N1CCN(C(=O)CCc2ccc(OC)cc2)CC1)c1ccc(C#N)cc1 225644759 WWEZTZGWJOKUOS-UHFFFAOYSA-N 420.513 3.290 30 50 HGEA Cc1nnc(S)n1-c1cccc(NS(=O)(=O)c2ccc(C#N)cc2Cl)c1 328596023 OGZIVJAZAYQLHM-UHFFFAOYSA-N 405.892 3.190 30 50 HGEA C#CCCC1(CCNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2OC)N=N1 2325893691 SIEBMUNFFQMSRP-INIZCTEOSA-N 402.882 3.035 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)cc1 2055447 RIOYRMZGVUAOGN-NRFANRHFSA-N 413.470 3.160 30 50 HGEA CCOc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1 2390342 CDKJKYXMDMEIDH-GOSISDBHSA-N 416.481 3.306 30 50 HGEA C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)c(OCC)c2[N+](=O)[O-])SC1=S 12731525 NZIHRACITJCKQT-LCYFTJDESA-N 408.457 3.306 30 50 HGEA CO[C@@]1(C)CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@](C)(OC)C3)c2)C1 480375345 FYJBUMDZLSYHRK-SFTDATJTSA-N 402.495 3.477 30 50 HGEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 1456175 IONKUQFQCQUQPN-PGRDOPGGSA-N 410.514 3.443 30 50 HGEA biogenic O=C(O)[C@@H](Cc1ccccc1)N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 6156907 MCVOUYZQTUNKFM-HXUWFJFHSA-N 408.479 3.108 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccccc1 18029692 GVWXBDUVBLTWCK-NRFANRHFSA-N 424.472 3.126 30 50 HGEA N#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1ccc(O)cc1 19880132 YBZQMVDFRWVFTH-UHFFFAOYSA-N 418.434 3.166 30 50 HGEA CCOC(=O)[C@@H]1CCCN(CN2C(=O)/C(=N/Nc3ccccc3F)c3ccccc32)C1 19932330 FEYBHDULQGPXKO-WTFZZRLTSA-N 424.476 3.221 30 50 HGEA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)c(C)c1 169776348 QLDGYXFBDGVGGA-UHFFFAOYSA-N 411.465 3.082 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(C)cc2c1=O 4663928 JNAQUHDHRUUENX-OAQYLSRUSA-N 423.465 3.259 30 50 HGEA biogenic Cc1noc(C)c1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1 328604332 JJIGDSQPOXFBAM-VBKZILBWSA-N 411.437 3.140 30 50 HGEA C[C@@]1(C#N)CCCN(C(=O)N[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1 1857527409 DRELQMUUMGOFSV-YJBOKZPZSA-N 410.396 3.026 30 50 HGEA COc1cc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC(C)=O 844770 KJZCMNXSWHYZJQ-OEAKJJBVSA-N 417.893 3.439 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccncc1 19929486 DSYJIBCOAPZTJL-OAQYLSRUSA-N 423.513 3.319 30 50 HGEA CC(C)/N=C(/O)c1cnn2c1C[C@H](CNCc1cc(Cl)c3c(c1)OCCO3)CC2 328606944 UDADVLJLUYVARQ-CQSZACIVSA-N 418.925 3.373 30 50 HGEA C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 16361159 FYQJDMVHVWRYAA-INIZCTEOSA-N 423.494 3.399 30 50 HGEA CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)C#Cc3ccccc3)C2)cs1 19217765 IZHQIYXMKCNSAH-CTNGQTDRSA-N 420.534 3.456 30 50 HGEA N#Cc1ccc(C(=O)N2CCC[C@@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)cc1 1857721672 AORBWAGIKXPLPG-XMMPIXPASA-N 411.465 3.236 30 50 HGEA CC(C)/N=C(/O)c1cnn2c1C[C@@H](CNCc1cc(Cl)c3c(c1)OCCO3)CC2 328606943 UDADVLJLUYVARQ-AWEZNQCLSA-N 418.925 3.373 30 50 HGEA Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19882660 IZKCGKZARQNMEZ-OAQYLSRUSA-N 424.472 3.045 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(F)c1 239121089 JHGUVNYGDVKRSI-OYYNGEPBSA-N 415.461 3.390 30 50 HGEA O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1 252428752 YRFQQLVZCFAHQD-HEVDDVBLSA-N 402.406 3.032 30 50 HGEA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@@]132 1772492775 KCIBTQFWUYJMPS-XUNBJKGLSA-N 424.585 3.330 30 50 HGEA CCOC(=O)c1cc2sc(CSc3nc(=O)n4ncc(C#N)c4[nH]3)cc2s1 2325863720 UUKUKNXXVSTQBY-UHFFFAOYSA-N 417.497 3.034 30 50 HGEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19770284 GNJUHFNZQKFFBT-QVKFZJNVSA-N 411.454 3.105 30 50 HGEA COc1ccccc1OCCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1 2959406 RHCXOLAUBXXDIT-UDWIEESQSA-N 402.497 3.347 30 50 HGEA C#CCN(CC=C)C(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1 12717525 SQGBIBDZZCGSBD-UHFFFAOYSA-N 403.482 3.027 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 244788056 QIKAXQVLNLCFNZ-WFZKYBPWSA-N 403.394 3.242 30 50 HGEA aggregator CC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N2[C@H]1c1ccccc1 1857526107 LQSBLPXRHRRMRW-ZCNNSNEGSA-N 417.490 3.320 30 50 HGEA CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(I)cc1 12403879 XKNNRRDUVLDLKG-CYVLTUHYSA-N 404.211 3.482 30 50 HGEA Cc1cc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c(C)cc1Br 16447416 SEFFYJBXKFBIGC-UHFFFAOYSA-N 422.235 3.217 30 50 HGEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCSCC3)nc2c1=O 72479369 IZLVCCJAGBHFGA-UHFFFAOYSA-N 414.918 3.191 30 50 HGEA CCC(CNC(=O)/C=C/c1ccc(C#N)cc1)CNC(=O)/C=C/c1ccc(C#N)cc1 2325725720 RITZXSAWMVDQTE-PHEQNACWSA-N 412.493 3.415 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccc(F)cc3)[C@@H](CCO)C2)cc1 22919891 TZJJEOZLNGQEHO-DEOSSOPVSA-N 410.533 3.017 30 50 HGEA Cn1cc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2ccc(Cl)cc2)cn1 2730747 UUUMLJOSJYORGZ-ZDUSSCGKSA-N 408.771 3.379 30 50 HGEA O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccc(Br)cc1 6224749 GASDSLDMLWEUMG-RPJLVFAOSA-N 404.289 3.319 30 50 HGEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 1060980 BZITWHIYTIRNCI-UHFFFAOYSA-N 401.444 3.210 30 50 HGEA COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 632676 IWCNGSLXDYOUAQ-HXUWFJFHSA-N 420.421 3.476 30 50 HGEA CCNC(=O)/N=C(\Nc1nc(C)cc(C)n1)Nc1cc(OC)c(Cl)cc1OC 1867587 BFZNOZAWKMNCOY-UHFFFAOYSA-N 406.874 3.374 30 50 HGEA CCOC(=O)N1CCC(N2CCC[C@H](COc3ccc(C#N)cc3OC)C2)CC1 1857723418 FLZIOFYZAZGAJO-SFHVURJKSA-N 401.507 3.279 30 50 HGEA COc1ccc(CNC(=O)COc2c(Br)cccc2CC#N)cc1OC 225824912 HUNRNZZKBKDTDW-UHFFFAOYSA-N 419.275 3.228 30 50 HGEA COc1cc(NC(=O)[C@H]2CCN(c3ccc(C#N)cc3F)C2)ccc1N1CCOC1=O 1875256523 QJCHYXFBRVYQAR-HNNXBMFYSA-N 424.432 3.128 30 50 HGEA C#CCCC1(CCNC(=O)C2=NN(c3ccccc3)[C@@H](C(=O)OC(C)(C)C)C2)N=N1 2325893753 ZIZUEDYMAACHKA-GOSISDBHSA-N 409.490 3.045 30 50 HGEA CCCc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 795138 PNXJUYYSXVYDFP-SFHVURJKSA-N 413.477 3.202 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1 19639214 DTBZMXXUQYDGCJ-INIZCTEOSA-N 423.250 3.432 30 50 HGEA O=C1Nc2ccc(I)cc2/C1=C1/Nc2ccccc2/C1=N\O 100031134 PDPYYDKCSZQJMS-WAVHTBQISA-N 403.179 3.258 30 50 HGEA CC[C@H](C)C(=O)Nc1cccc(C(=O)NC2CCN(c3ncccc3C#N)CC2)c1 952978915 SLQGAQVELJMZHV-INIZCTEOSA-N 405.502 3.337 30 50 HGEA C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc2c(c1)OCO2 4736411 IZUWCNALQIPIMK-NSHDSACASA-N 415.500 3.436 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 795053 MQDWJQOZQAWYHL-AUUYWEPGSA-N 413.426 3.054 30 50 HGEA CCOc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)cc1 17083066 BETLAEVNRBPLBM-MTJSOVHGSA-N 404.879 3.441 30 50 HGEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)c1 252327521 LPJCPSTWBLIBFO-DEOWJFDFSA-N 402.406 3.032 30 50 HGEA C#CCCC1(CCNC(=O)C2(NC(=O)Cc3c[nH]c4ccccc34)CCCC2)N=N1 2325893577 GHFDJDJKBXXGQR-UHFFFAOYSA-N 405.502 3.221 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 2801453 BZPCQXXOPZSIQG-FQEVSTJZSA-N 413.470 3.021 30 50 HGEA C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccccc1C 2381362 SCMPPRUAQDJICJ-UHFFFAOYSA-N 419.514 3.296 30 50 HGEA COc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)c(OC)c1 17092459 UFZOVSNUMDYVRS-NHDPSOOVSA-N 420.878 3.060 30 50 HGEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O 2279564 FACSHQVIFBIOQX-UVTDQMKNSA-N 400.529 3.210 30 50 HGEA C#CCCC1(CCNC(=O)c2ccc(CNC(=O)Cc3ccc(OC)cc3)cc2)N=N1 2325893590 HHIDMWIDDOSJIY-UHFFFAOYSA-N 418.497 3.250 30 50 HGEA CCOc1cc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc(OCC)c1OCC 4913097 KAIDIILGIYAXSF-UHFFFAOYSA-N 417.418 3.268 30 50 HGEA COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1 5648225 BLKXYAVNPXKQSF-FNLSEGDXSA-N 410.499 3.262 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccnc1 8471331 GXHWDRTVWGDMGP-UHFFFAOYSA-N 409.471 3.044 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8837105 RGYQADHAQHWTDU-LJQANCHMSA-N 424.409 3.346 30 50 HGEA Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)cc1Cl 15226079 CLVMSZVMFQYUFF-PPAWOMOGSA-N 416.890 3.304 30 50 HGEA N#Cc1ccc(O[C@@H]2CCN(C(=O)NCc3ccc(Br)cc3F)C2)nc1 813637313 LPNDKBUWDOQACL-OAHLLOKOSA-N 419.254 3.218 30 50 HGEA C#CCCC1(CCC(=O)N[C@H](C(=O)O)c2c(C)nn(-c3ccc(F)cc3)c2C)N=N1 2325901072 SOSIDVQSGDKCRP-IBGZPJMESA-N 411.437 3.226 30 50 HGEA CN(CCc1ccccn1)[C@H]1CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 19838564 BQACMCMANQORMP-SANMLTNESA-N 411.553 3.410 30 50 HGEA C#CCn1c(=O)c(CN2CCN(c3ccc(F)cc3)CC2)cc2ccc(OC)cc21 20212308 PZDWTYXRAGCBFW-UHFFFAOYSA-N 405.473 3.105 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 245312919 YTLXKLVBJVXWPN-SFIVAULESA-N 403.394 3.242 30 50 HGEA C#CCCC1(CCC(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)N=N1 2325894941 ZLUJMSNRUUKEQA-UHFFFAOYSA-N 406.408 3.346 30 50 HGEA COc1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)C[C@@H]2C)c1 170596375 KLMQRPJMJFZMCM-HNNXBMFYSA-N 419.934 3.115 30 50 HGEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1Cl 17179724 MMCHPYSNWOKPAQ-SFHVURJKSA-N 418.877 3.472 30 50 HGEA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CCc1c(C)nc(O)c(C#N)c1C 824407148 BQUQLTZGORSRQN-IRLDBZIGSA-N 404.514 3.351 30 50 HGEA COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 633996 KIJRKHRXDVCKIG-LJQANCHMSA-N 406.394 3.167 30 50 HGEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1 252327522 LPJCPSTWBLIBFO-HBJARIJESA-N 402.406 3.032 30 50 HGEA N/C(COc1c(Br)cc(Br)cc1Br)=N\O 20518959 KZDTXJCELCWADG-UHFFFAOYSA-N 402.868 3.099 30 50 HGEA CCc1c(C)nn(CC(=O)N2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)c1C 1857715458 SERQXVTWIJFLJP-LJQANCHMSA-N 410.518 3.260 30 50 HGEA C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 17082623 ZYBTVOCIUWDETD-LSHDLFTRSA-N 403.357 3.029 30 50 HGEA C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC)c(OC)c1 96902466 OEPFDMMSCHGWRN-UHFFFAOYSA-N 413.470 3.397 30 50 HGEA C[C@]1(C#N)CCCN(C(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1 1857527406 DRELQMUUMGOFSV-CRAIPNDOSA-N 410.396 3.026 30 50 HGEA C#CCCC1(CCNC(=O)[C@H]2CCCN2C(=O)Cc2ccc3ccccc3c2)N=N1 2325893683 RROJUGSXUNCSCW-OAQYLSRUSA-N 402.498 3.455 30 50 HGEA C=CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nnc1SC[C@@H]1CCCO1 12512486 ZDHGSCCFLHKHCC-INIZCTEOSA-N 402.520 3.096 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(F)cc1 17090272 RVGWJOXGNATDKJ-LWLIDHTLSA-N 415.461 3.390 30 50 HGEA COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)O)c1 19898761 FCDOSIAEIJGSJX-FQEVSTJZSA-N 409.438 3.447 30 50 HGEA C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 2993839 JCBJFKFSOZUXJF-UHFFFAOYSA-N 415.353 3.075 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 626602 BPFWWOQYHZBVPK-GOSISDBHSA-N 401.459 3.243 30 50 HGEA C=C(C)Cn1c(N/N=C(C)/C=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 863352 NOBMXXMEEWSKDX-XZSJGFDNSA-N 412.881 3.154 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1 19929489 HEUZECMPWPPWEI-NRFANRHFSA-N 423.513 3.319 30 50 HGEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)[C@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 104325870 HJEAZVOAINABIR-DYESRHJHSA-N 424.545 3.304 30 50 HGEA C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]12O3 248190537 KNHAGVYCOPWNHY-NTODXPRQSA-N 404.260 3.155 30 50 HGEA C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(O)c1)C1=C(CCCC1=O)N2 6459004 MDJKCNJQQVYUEL-MRXNPFEDSA-N 411.483 3.327 30 50 HGEA CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 15066015 YIGVPPZOJWWFLB-JOCHJYFZSA-N 403.526 3.153 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 18087804 BUNFAOMYMMJAPL-HXUWFJFHSA-N 412.461 3.364 30 50 HGEA COc1cc(OC)c2ncc(C#N)c(OCc3cc([N+](=O)[O-])cc4c3OCOC4)c2c1 170603550 VRPNJRYTXVWCCP-UHFFFAOYSA-N 423.381 3.477 30 50 HGEA C=CCn1c([C@@H](C)Oc2ccc(OCC)cc2)nnc1N1CCC(C(=O)OC)CC1 253398627 XWYGFAOUXMCDOT-MRXNPFEDSA-N 414.506 3.392 30 50 HGEA CC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3N2[C@H]1c1ccccc1 1857526106 LQSBLPXRHRRMRW-UFYCRDLUSA-N 417.490 3.320 30 50 HGEA C[C@@H]1[C@@H](/N=C/c2ccc(OC(F)F)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N1C 5673787 JALWHXVFTLXOPR-RIDYMKTOSA-N 404.373 3.266 30 50 HGEA Cc1cc2c(cc1C)[C@]1(CCO2)C[C@H]1/C(O)=N/[C@@H]1CCCN(c2ccnn2C)C1=O 328605269 NADQEKPOVBVZHN-IXFSTUDKSA-N 408.502 3.229 30 50 HGEA C=C(C)COc1ccc(CN2CCOC3(CCN(C(C)=O)CC3)C2)cc1OCC 823364551 QJOVKINLCOBUAR-UHFFFAOYSA-N 402.535 3.254 30 50 HGEA C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC 15822937 IETQEOFMOAPAFW-QINSGFPZSA-N 410.401 3.456 30 50 HGEA C#Cc1ccc([C@@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)n2nnnc2C)cc1 2325829790 SIBFUDKNWZOXLC-VXKWHMMOSA-N 403.461 3.249 30 50 HGEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1 55166819 AIWJUKPLGMWNQS-QWDXWUACSA-N 407.558 3.404 30 50 HGEA CC(C)Cc1ncn(Cc2cc(F)ccc2C#N)c(=O)c1I 240707736 HQGZOFIBJKLSHD-UHFFFAOYSA-N 411.218 3.105 30 50 HGEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1 206698445 HRHZCRGQCUZDJN-ICSRJNTNSA-N 412.530 3.438 30 50 HGEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2cc3cc(F)ccc3o2)C1 328608302 YPURKZKAKZWJPV-ZDUSSCGKSA-N 414.437 3.266 30 50 HGEA Cc1c(S(=O)(=O)N2CCC3(CC2)C[C@@](C)(O)CCO3)sc2ccc(C#N)cc12 1704334217 FWLIUORZAORWRU-IBGZPJMESA-N 420.556 3.166 30 50 HGEA COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCCC(=O)O 19790190 OJPALTAREOUDIJ-HXUWFJFHSA-N 409.438 3.447 30 50 HGEA COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 2568880 NLMINIYSEJDYAM-PXLXIMEGSA-N 410.451 3.227 30 50 HGEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 2190632 RJOFRPWFSGFKDD-NRFANRHFSA-N 413.470 3.353 30 50 HGEA C#CCCC1(CCNC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2nccs2)N=N1 2325893681 RNJLYNHPAUPZHA-RTBURBONSA-N 407.543 3.441 30 50 HGEA CCOC(=O)C1CCN(/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc2)CC1 100902814 DHLUUTXBFYABHV-ATJXCDBQSA-N 418.490 3.236 30 50 HGEA CC1=C(C(=O)N2CCOCC2)[C@@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1 20028812 BHQJPCODQMBNIM-FQEVSTJZSA-N 404.869 3.306 30 50 HGEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O 217938092 HWMHUGIAPNCYKH-AWEZNQCLSA-N 404.422 3.187 30 50 HGEA biogenic COC(=O)[C@H]1CCN2C(=O)N(c3ccc(N=C(C)O)cc3C(F)(F)F)C(=O)[C@@H]2C1 328594891 FQDBQYLVALQBOX-HZMBPMFUSA-N 413.352 3.034 30 50 HGEA C=CCC(O)(CC=C)[C@H](C)NC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 12037723 HJEAZVOAINABIR-UWJYYQICSA-N 424.545 3.304 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8837104 RGYQADHAQHWTDU-IBGZPJMESA-N 424.409 3.346 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 101021247 HBSYAYFTTRXTEB-YHZUESMJSA-N 417.421 3.315 30 50 HGEA C=C(C)[C@@H]1CC=C(CN2CCc3c(c(C(=O)NCc4cccnc4)nn3C)C2)CC1 14749900 UHHAVMQYSFOTFZ-HXUWFJFHSA-N 405.546 3.406 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9015471 VZZBQZBOPJIVGU-QGZVFWFLSA-N 416.271 3.410 30 50 HGEA COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 36408745 VFYIJHKJJFEAAG-UHFFFAOYSA-N 410.543 3.268 30 50 HGEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)c1 32575630 XKPYGNRLPVVZPL-NHDPSOOVSA-N 420.878 3.060 30 50 HGEA CC(C)(O)C#Cc1cccc(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c1 828172205 NPJULHBYSLTXPN-XMMPIXPASA-N 402.538 3.124 30 50 HGEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 170596487 QHLRBVOSMWBPDF-KNQAVFIVSA-N 419.525 3.463 30 50 HGEA N#CCOc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4sccc34)C2)cc1 742628246 SBWJWHBPSHGRQX-MRXNPFEDSA-N 407.499 3.126 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 2757440 ZPJZRSVYDRDLHS-SFHVURJKSA-N 421.877 3.212 30 50 HGEA biogenic,in-vitro C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3 4174775 IETQSVDOSPTKLP-UHFFFAOYSA-N 401.513 3.134 30 50 HGEA COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)cc(Br)c1O 9216483 DQPZUIJDFNRCMY-UFWORHAWSA-N 413.235 3.200 30 50 HGEA CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 95201970 QYPDLTUSLNXUOZ-HXUWFJFHSA-N 411.458 3.281 30 50 HGEA COc1cc(Br)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC 979682 DLLFZLRWMMXZMX-VCHYOVAHSA-N 413.293 3.087 30 50 HGEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccco3)CC2)C1=O 12280716 GQKHUMPGVXNERC-RUZDIDTESA-N 419.525 3.438 30 50 HGEA C=CCSc1nnc([C@@H]2CCCN(Cc3ccc(OC)c(OC)c3OC)C2)n1C 14987958 KAIVBIVIVIJFNR-MRXNPFEDSA-N 418.563 3.499 30 50 HGEA N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245311667 PTWVTXVWTBAKCJ-HCXYKTFWSA-N 420.266 3.488 30 50 HGEA COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C(=O)C[C@]13C 257348604 HISHZYNDXGKOJS-CBMPPNPGSA-N 404.503 3.060 30 50 HGEA O=S1(=O)OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 97978666 AAPVQEMYVNZIOO-ZBKCKJIOSA-N 422.928 3.356 30 50 HGEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(OC)c1OC 1187039 RWPPJOPNECKSCT-FYJGNVAPSA-N 406.504 3.322 30 50 HGEA COc1ccc(OC)c(/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S2)c1 1261206 PNEYNDDAJINSKS-INIZCTEOSA-N 403.435 3.091 30 50 HGEA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)cc1C 169775969 STJKBIQFHJIHBW-UHFFFAOYSA-N 411.465 3.082 30 50 HGEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 8997020 PXJUJEWNBJYSNI-FQEVSTJZSA-N 409.486 3.009 30 50 HGEA CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C 71770408 MPUBWHQLXGUYMK-WNZOUGAESA-N 418.505 3.496 30 50 HGEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OCC(=O)O 217739954 BAJSAMPEHXUIJF-CQSZACIVSA-N 424.405 3.469 30 50 HGEA biogenic C#CC1(C(=O)N2CC[C@H](CNC(=O)c3ccc(Cl)c(O)c3)[C@@H](C)C2)CCCC1 2325824528 FNFKMFJVWWAQQG-DOTOQJQBSA-N 402.922 3.454 30 50 HGEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(CCOc3ccccc3)C2)cc1 14977928 LLHJBNMYWXMTBB-SANMLTNESA-N 421.537 3.493 30 50 HGEA N#Cc1c(NC(=O)COC(=O)c2nnc(O)c3ccccc23)sc2c1CCCCC2 745883900 VPKJCPFRQIUNEM-UHFFFAOYSA-N 422.466 3.333 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(F)cc1 239203158 RVGWJOXGNATDKJ-OYYNGEPBSA-N 415.461 3.390 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 4820090 KHRZGXUFMCGYJG-KRWDZBQOSA-N 416.817 3.473 30 50 HGEA COc1ccc(-c2nnc(S)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 252429484 ULUNZOQCZIDLRR-UHFFFAOYSA-N 400.460 3.150 30 50 HGEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1 245226776 KSYBQTNHXKOQCW-GVRWEOJBSA-N 402.406 3.176 30 50 HGEA CC1(C)CC(=O)C=C(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)O1 12301517 RXEOTUQRXZHADC-QGZVFWFLSA-N 401.413 3.296 30 50 HGEA CCOc1ccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1 2390340 CDKJKYXMDMEIDH-SFHVURJKSA-N 416.481 3.306 30 50 HGEA C=CCC1(CC=C)CCCN1Cc1cccc(OC[C@H](O)CN2CCC(O)CC2)c1 12589563 YYWNQVZHFUNDDU-HSZRJFAPSA-N 414.590 3.370 30 50 HGEA CCOP(=O)(C[C@@H]1O[C@@]23CCCC[C@@H]2[C@@](C#N)(C(=N)O3)C1(C#N)C#N)OCC 169678396 QRIHTVYKCGPMRX-IDCJVQTKSA-N 406.379 3.089 30 50 HGEA Cc1cccc(C(=O)N(CC/N=C(/O)c2cccc(C)n2)CCN2CCCCCC2)n1 328591977 JWMAFDJTCCCBGD-UHFFFAOYSA-N 423.561 3.416 30 50 HGEA CC(C)(C)c1nc(N2CC(C#N)C2)c2c(n1)C1(CC2)CCN(C(=O)C2CCC2)CC1 1857714724 JBIRWQVZDQPPGY-UHFFFAOYSA-N 407.562 3.340 30 50 HGEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 100562471 WKSVKTAXLOCMJC-YSJMJQSVSA-N 407.382 3.004 30 50 HGEA CO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1 257358170 RZXSSIOLRGVQEQ-QCTRMWIMSA-N 418.530 3.164 30 50 HGEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1cccc([N+](=O)[O-])c1 1066150 AKPCABDSQNZFRP-HNNXBMFYSA-N 418.203 3.241 30 50 HGEA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cccc(C#N)c4)ccn3n2)c(C)c1 169781380 JQGCKMQWVRPQKI-UHFFFAOYSA-N 411.465 3.082 30 50 HGEA CO[C@H]1O[C@]23CCC4=CC(=O)CC[C@@]41[C@@H]2CC[C@]1(C)[C@@H]3CC[C@H]1C(=O)COC(C)=O 257349025 KYCSMXZCYIJRPH-MIFDARQQSA-N 416.514 3.372 30 50 HGEA CN1C(=O)/C(=N\Nc2ccccn2)c2cc(Br)cc(Br)c21 4982598 QJMCKXGJRAMZMD-UNOMPAQXSA-N 410.069 3.399 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)c(C)s1 19931988 ZMAZWQSSUYXVAW-NRFANRHFSA-N 416.543 3.030 30 50 HGEA C=CCN1C[C@H](C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)CC1=O 952961028 AEGPIUCSFRSJPY-MRXNPFEDSA-N 412.921 3.471 30 50 HGEA O=C(C[n+]1cc(Br)cc(Br)c1)c1cccc([N+](=O)[O-])c1 1595183 GSKKJRKRKPUNES-UHFFFAOYSA-N 401.034 3.290 30 50 HGEA C=CCNC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 2869186 MDPNYQMWSJFEPE-AWEZNQCLSA-N 408.907 3.061 30 50 HGEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2cnns2)C1 328608527 ZIXHBKNOOLLVDG-AWEZNQCLSA-N 410.503 3.068 30 50 HGEA Cc1c(Cl)cccc1NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987734 UOPPINVIPZVARD-UHFFFAOYSA-N 406.876 3.255 30 50 HGEA C=CCSc1nnc([C@@H]2CCCN(Cc3cc(OC)c(OC)cc3OC)C2)n1C 299766831 SITURGQVSLAHAE-OAHLLOKOSA-N 418.563 3.499 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1cccnc1 2351750 IKADDRQPNPVOBU-UHFFFAOYSA-N 411.487 3.274 30 50 HGEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 20057409 BXHXRJOYBKUYND-GOSISDBHSA-N 410.382 3.038 30 50 HGEA O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)NC1=O 16115390 RXZSHLMVJNPDBX-PPAWOMOGSA-N 417.874 3.315 30 50 HGEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/Cc1nnc2n1CCC2 328605818 PHHFNVSYVXWRED-UWJYYQICSA-N 406.490 3.261 30 50 HGEA N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N1CCc2ccccc2C1 1857800832 VOJVUNFISPORKF-UHFFFAOYSA-N 412.449 3.338 30 50 HGEA O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccc(C#CCCO)cc3)N3CCC[C@@]123 11873322 PQAUNTDWXAIAMO-KLJDGLGGSA-N 414.549 3.401 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 795054 MQDWJQOZQAWYHL-LIRRHRJNSA-N 413.426 3.054 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 628668 NUQYWRBXGKKMFI-HXUWFJFHSA-N 415.486 3.489 30 50 HGEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)NC1=O 16115199 VVANUFHZPOBCDZ-CTJICSLTSA-N 417.874 3.315 30 50 HGEA CC(C)(C)c1cc(C=NN2C(=N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(C(C)(C)C)c1O 254304136 UHZLZTIVWTXICI-JKSUJKDBSA-N 423.604 3.470 30 50 HGEA C[C@@H]1Oc2ccc(-c3cs/c(=N/C4CC4)n3/N=C/c3cccnc3)cc2NC1=O 1875254172 BTNMRXUMCOCRPJ-RJNPEONISA-N 405.483 3.276 30 50 HGEA C#CCCC1(CCC(=O)N2CCC(N(C(=O)C(F)(F)F)c3cccnc3)CC2)N=N1 2325894731 KZJABCWFLGDQRT-UHFFFAOYSA-N 421.423 3.324 30 50 HGEA C#CCN1C(=O)[C@@](O)(CC(=O)c2c(C)coc2C)c2cc(Br)ccc21 1108744 CQVUOMOYQCACRW-LJQANCHMSA-N 402.244 3.099 30 50 HGEA C=CCN1C(=O)/C(=C\c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S 2304000 MPVOBEVWIKIPIQ-SDNWHVSQSA-N 400.529 3.212 30 50 HGEA C=CCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 2938280 FHGVNLIHJMVVMU-UHFFFAOYSA-N 413.326 3.487 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 35898395 ZZBMTCCXPKTQKJ-CYXMAGCYSA-N 401.459 3.154 30 50 HGEA C#CCCC1(CCNC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccccn2)N=N1 2325893579 GKOLDPGUCXNBSO-NHCUHLMSSA-N 401.514 3.379 30 50 HGEA NC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl 2543991 CNMCMVUWSVAEAB-UFWORHAWSA-N 412.696 3.489 30 50 HGEA CCOc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC 4907008 STKSUACIVCKWDE-UHFFFAOYSA-N 417.418 3.268 30 50 HGEA C=CCNC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 2869187 MDPNYQMWSJFEPE-CQSZACIVSA-N 408.907 3.061 30 50 HGEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 13483323 NRJXBYNNCBGZQJ-OWDMVUQNSA-N 409.438 3.360 30 50 HGEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)O1 13594293 MBQKLYHMXALUBD-MRXNPFEDSA-N 416.493 3.113 30 50 HGEA CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3nc(N)c(C#N)c(N)c32)cc1 19931941 ZXLCQZLFOSAPPF-QGZVFWFLSA-N 403.486 3.351 30 50 HGEA COCCCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 218595982 QWHIYAILPGIWOE-UHFFFAOYSA-N 408.321 3.121 30 50 HGEA N#Cc1ccc(C(=O)N2CC[C@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)[nH]1 952891836 CPBOMGVJQPYSOH-SFHVURJKSA-N 401.348 3.283 30 50 HGEA C#CCCC1(CCNC(=O)C[C@@H](NC(=O)c2ccc(O)cc2)c2ccccc2)N=N1 2325893597 HXDMLZQNEJLLND-HXUWFJFHSA-N 404.470 3.335 30 50 HGEA COCCn1cc([C@H]2OCC[C@@H]2C(O)=Nc2nc3c(Cl)cccc3n2C)cn1 328602117 AGOQPYRIVJRWLM-SUMWQHHRSA-N 403.870 3.435 30 50 HGEA C[C@H]1C[C@@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(F)c(F)c1 1875381015 HFSOSYTXZCRXOS-ZFWWWQNUSA-N 405.470 3.056 30 50 HGEA C=CCn1c(Cc2csc(N)n2)nnc1SCc1ccc(C(=O)OC)cc1 938776 YAWNXNWYNJTZJJ-UHFFFAOYSA-N 401.517 3.173 30 50 HGEA C=CCOc1cccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCc2ccccn2)c1 12042117 OKFQKPQJYJJHHY-JOCHJYFZSA-N 419.525 3.248 30 50 HGEA Cc1c(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc(C#N)n1C 150426819 JLDPLKBAPIBTAS-UHFFFAOYSA-N 411.465 3.409 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 19536084 HPUMFPFVDUHQBD-IBGZPJMESA-N 415.486 3.489 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 20029008 OQOZRMVFEHAYCX-OEPMTFCVSA-N 415.461 3.392 30 50 HGEA N#Cc1cccc(NC(=O)N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)c1 91551368 BYAMIJFNRDTPRP-UHFFFAOYSA-N 403.486 3.390 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 104317781 YTLXKLVBJVXWPN-OJXQAQOKSA-N 403.394 3.242 30 50 HGEA C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)OCC)cc1)S(C)(=O)=O 1057527 DGSXYPXFQSCJOH-UHFFFAOYSA-N 402.472 3.068 30 50 HGEA COc1cccc(CN2CCC[C@H](NC(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1 14976481 UFWQIJXMRPEJGC-QFIPXVFZSA-N 406.526 3.212 30 50 HGEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2cc(C)ccc2C)cc1OC 17089874 YZGSTBQDWDMDDX-UUYOSTAYSA-N 414.487 3.023 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@@H]2C[C@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13 257149532 JUKPWJGBANNWMW-BEYIAMDQSA-N 414.498 3.125 30 50 HGEA COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)cc(OC)c1OC 1259254 SHKOFVWLDIHBOX-RGVLZGJSSA-N 400.460 3.054 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc(F)cc1 13110885 DWGHXWMOPDZXGE-IBGZPJMESA-N 406.417 3.086 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 85396756 WJXGOOOFOTVBNI-SFHVURJKSA-N 422.397 3.053 30 50 HGEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(C3Cc4ccccc4C3)CC2)cc1 952973536 CZFHELKVEYTLQP-UHFFFAOYSA-N 402.538 3.124 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H](Cc2ccccn2)[C@H]2COc3ccccc3O2)N=N1 1875381725 FQAKOPHJPJAARG-GHTZIAJQSA-N 404.470 3.305 30 50 HGEA CCc1c(C#N)c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c1C#N 19534923 GYXXOUZREGPFTG-UHFFFAOYSA-N 416.304 3.463 30 50 HGEA C#CC1(C(=O)N2CC[C@H](CNC(=O)c3ccc(Cl)c(O)c3)[C@H](C)C2)CCCC1 2325824529 FNFKMFJVWWAQQG-NVXWUHKLSA-N 402.922 3.454 30 50 HGEA C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc2c(c1)OCO2 4736412 IZUWCNALQIPIMK-LLVKDONJSA-N 415.500 3.436 30 50 HGEA Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19882658 IZKCGKZARQNMEZ-NRFANRHFSA-N 424.472 3.045 30 50 HGEA COc1cc([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc(OC)c1OC 245326130 JFKOSSLZVNLEAR-PZKPASOESA-N 422.441 3.221 30 50 HGEA C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 4104879 IXZHDDUFQVXHIL-UOAIQHMYSA-N 400.515 3.229 30 50 HGEA biogenic,in-vitro C=CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1ccco1 6453245 XKNRBADSIXUHCW-UHFFFAOYSA-N 404.473 3.303 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19582303 LYFGUONZYIXXMY-KRWDZBQOSA-N 415.471 3.186 30 50 HGEA COc1ccc(N=C(O)C(=O)N2C[C@H]3CCC[C@@]3(c3nc(CC4CC4)no3)C2)cc1 328607930 XOUAIFPCUUSDEM-IVZQSRNASA-N 410.474 3.199 30 50 HGEA C=CCN(C(=O)c1cc2c(-c3ccccc3)nn(C)c2s1)[C@@H]1CCS(=O)(=O)C1 952960895 HSORNOFBKRFWCW-OAHLLOKOSA-N 415.540 3.117 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cccc(F)c1)C2 14733040 FXWJSXWXARUOGT-SFHVURJKSA-N 414.550 3.044 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 19939133 KAXPDURASNWMNN-HXUWFJFHSA-N 412.461 3.364 30 50 HGEA Cc1cccnc1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1 328608133 YEBOBDFBGJASPP-YCRPNKLZSA-N 407.449 3.239 30 50 HGEA C[C@@H]1NC(=O)N(c2ccccc2NC(=O)CC2=C(c3ccccc3)CCC2=O)C1=O 952975435 YJXCEUYDLHBTDA-AWEZNQCLSA-N 403.438 3.277 30 50 HGEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)COc1ccc(F)cc1F)CC2 328605442 NRPCODFQHFQCKW-CYBMUJFWSA-N 406.433 3.472 30 50 HGEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C)cc2C)cc1OC 17089904 LWHCLASAZGDNPM-UUYOSTAYSA-N 414.487 3.023 30 50 HGEA C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1OC 16732156 MYHMFERRJAMTRW-CPNJWEJPSA-N 405.479 3.248 30 50 HGEA N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1NCCOc1ccccc1 1857800587 IBZQPYMVWYJQEG-UHFFFAOYSA-N 416.437 3.266 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccco1 2522427 GOSWGCPKFFULJN-UHFFFAOYSA-N 400.460 3.472 30 50 HGEA COCCCn1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1cccc(-n2cnnc2C)c1 328604409 JOZSAYREUKMVEA-ICSRJNTNSA-N 410.478 3.175 30 50 HGEA Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 19929608 XGOJYWJCPLXOME-NRFANRHFSA-N 423.513 3.317 30 50 HGEA CN(C(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21)C1CCCCC1 261382885 PNZXHHOZMAMZKN-UHFFFAOYSA-N 402.292 3.427 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1 6786271 INVFYYRGOAWFQS-OAHLLOKOSA-N 406.232 3.267 30 50 HGEA COC(=O)c1ccc(Cl)cc1N=CC(C#N)=[S@](=O)(O)c1ccc(OC)cc1 334157930 QEOQVCOGUCGNTB-UHFFFAOYSA-N 406.847 3.350 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H]2CCC3(C[C@@H]2OCc2ccccc2)OCCO3)N=N1 1775994751 ARLPHMAPHMVVLE-UXHICEINSA-N 411.502 3.339 30 50 HGEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(C(N)=O)cc3)n2)cc1OC 2325703153 ACSSPSITOQZCHN-HNNXBMFYSA-N 407.451 3.416 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 2776161 PSZXBEVNAPBGTR-GOSISDBHSA-N 420.849 3.406 30 50 HGEA N#Cc1ccc(C(=O)NC2(c3ccc(Br)cc3)CCOCC2)cc1O 443338686 XTIGYUQEBYHDAL-UHFFFAOYSA-N 401.260 3.462 30 50 HGEA C=CCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 2962457 BZHFPMJQYBGZCT-UHFFFAOYSA-N 420.556 3.305 30 50 HGEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCC2=CN[C@@H]3C=CC=C[C@H]23)C1=O 100853460 YYNHUHDXGKLILK-DMWDEFMLSA-N 416.477 3.452 30 50 HGEA CC1CC(C#N)(C(=O)N2CC[C@@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)C1 952891922 CZWMGMHMUYYABZ-ZZHQXOFYSA-N 405.380 3.104 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)cc1 17778283 JDKZZFSJLOFOHD-NRFANRHFSA-N 408.498 3.452 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc3c(c2)OCO3)cc1 8694902 LRUTXWSVQXLYTD-HXUWFJFHSA-N 423.421 3.167 30 50 HGEA CN(C)c1ccc(-c2cncc(/C(O)=N/C[C@H]3CCn4ncc(C(=N)O)c4C3)c2)cc1 328602571 CDNAAOJWAYEHCO-HNNXBMFYSA-N 418.501 3.462 30 50 HGEA Cc1cc(Cl)c(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1Br 2325863409 INYWQQMAPUNCDM-UHFFFAOYSA-N 410.684 3.306 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1cccs1 4756079 HFPMPMJTRIIVEY-KRWDZBQOSA-N 418.540 3.110 30 50 HGEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H](C#N)C3)nc2c1=O 72431677 AHCQHKGGLANPHZ-HNNXBMFYSA-N 421.888 3.378 30 50 HGEA C#CCCC1(CCC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CCC23CCOCC3)N=N1 2325894905 WYPFMEPEAQRMNS-KRWDZBQOSA-N 418.538 3.265 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 18068386 GYXUPELOQBOBLP-IBGZPJMESA-N 410.426 3.436 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O 1214553 ALZQDDSTBHOLSN-LDADJPATSA-N 406.438 3.494 30 50 HGEA Cc1cc(C)c(C#N)c(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1 95384345 LEHFISIEEXDMMH-WWPVKYPJSA-N 402.498 3.365 30 50 HGEA CCCN(CCC)C(=O)CCCC(=O)N1CCN(Cc2ccc(C#N)cc2)C[C@@H]1C 225699084 PAVPFFKZYNRDFK-FQEVSTJZSA-N 412.578 3.410 30 50 HGEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc([N+](=O)[O-])c(C)s1 1022109 YXZWWFZYQQDDNQ-OAHLLOKOSA-N 406.460 3.455 30 50 HGEA COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCCO5)CC3=O)n2)cc1 13550625 HLXQIDDFULDDLN-UHFFFAOYSA-N 421.478 3.307 30 50 HGEA CO[C@](F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F 2191420 UKEKDXCEMCJARX-OAHLLOKOSA-N 407.389 3.367 30 50 HGEA OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO 95681715 XQULMKMNFZLURS-UHFFFAOYSA-N 412.117 3.418 30 50 HGEA in-vitro O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 17137620 JSQXWVMJRPAJPC-SFHVURJKSA-N 410.382 3.038 30 50 HGEA CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1 19999607 IZEOQXAJBWFAOD-SFHVURJKSA-N 400.500 3.287 30 50 HGEA C#CCCC1(CCNS(=O)(=O)c2cc(Br)c(F)cc2Cl)N=N1 2325900153 MQEKGIABMZESQZ-UHFFFAOYSA-N 408.680 3.486 30 50 HGEA CCOc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(Br)c1O 1168840 RBDRIVJJQKBYEB-DJKKODMXSA-N 419.283 3.138 30 50 HGEA C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1C(C)C 12383092 FGGDXMDEMGVTJJ-UHFFFAOYSA-N 415.563 3.151 30 50 HGEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)NC1=O 16115227 ZGWPWPYPZQJVAH-PPAWOMOGSA-N 417.874 3.315 30 50 HGEA COCCC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1[N+](=O)[O-] 227144218 SKOLYPMRCNOXOE-FQEVSTJZSA-N 402.447 3.387 30 50 HGEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cccc(Cl)c2)c1 754780292 VVCXHRMQQWHEKI-UHFFFAOYSA-N 413.680 3.022 30 50 HGEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCCc1c[nH]c3ccccc13)C2 14749907 LGGJEZUMQCCZLX-LJQANCHMSA-N 417.557 3.476 30 50 HGEA CCOc1ccc(/C=C2\N=C(S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1 35263214 WOXYIOOGPNCFDA-MFVDZPRVSA-N 420.446 3.240 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1 245226944 TTXFRXHXLOPRKT-ZQMGNAPOSA-N 421.384 3.381 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCC(=O)O 882687 ANJSHLYFUCCRAW-HXUWFJFHSA-N 419.433 3.282 30 50 HGEA C=CCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1-c1ccc(OC)cc1 12588883 GPTTXPAEYHXSNX-HXUWFJFHSA-N 400.500 3.281 30 50 HGEA COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1 61960883 XVRHLVRBGIFJOU-MBOBHEEDSA-N 413.455 3.014 30 50 HGEA C=CCSc1nnc(NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)s1 9290319 KYXWIEXCCLOYOJ-UHFFFAOYSA-N 408.490 3.332 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 19882762 PZSLPCRHWBWQTK-LJQANCHMSA-N 409.442 3.125 30 50 HGEA COc1ccc(CCN(C)[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1OC 12586547 SNROGGKIZSJWCO-QFIPXVFZSA-N 406.526 3.221 30 50 HGEA CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1 20019529 FPHNUPHAQKHGJL-IBGZPJMESA-N 410.562 3.114 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)o1 1154109 HGSIMVBZEGOQMS-MRXNPFEDSA-N 406.354 3.069 30 50 HGEA COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC(C)=O 32619376 UHPABRWOQMBCKG-IWIPYMOSSA-N 411.502 3.089 30 50 HGEA CN(C)C(=O)c1ccnc(N=C(O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)c1 328606712 SNORBSUXXKCEAU-RXVVDRJESA-N 419.485 3.394 30 50 HGEA N#Cc1cccc(-c2n[nH]cc2CN=c2[nH]nc(-c3cncc(Br)c3)o2)c1 1875358873 MEDFTSASIHBXEU-UHFFFAOYSA-N 422.246 3.190 30 50 HGEA C=CC[C@]1(CO)C[C@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@]32C)OCCO4)[C@H]1O 4831333 AKACFWMKYJMPSU-DPVJEZKXSA-N 420.546 3.123 30 50 HGEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(C)cc2Br)cc1OC 13801285 GJPHNGVKCQEVOJ-UHFFFAOYSA-N 423.263 3.017 30 50 HGEA C=CCn1c(CN(C)Cc2ccc(O)c(OC)c2)nnc1SC[C@H]1CCCO1 55325701 XBIXVEKLBGKVSL-MRXNPFEDSA-N 404.536 3.081 30 50 HGEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2ccc(C#N)[nH]2)C1 328607717 WTMCNPQWGRMCCR-MRXNPFEDSA-N 416.485 3.416 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(C)cc2c1=O 4663927 JNAQUHDHRUUENX-NRFANRHFSA-N 423.465 3.259 30 50 HGEA biogenic C=CCn1c(CN(C)Cc2ccc(O)c(OC)c2)nnc1SC[C@@H]1CCCO1 55325698 XBIXVEKLBGKVSL-INIZCTEOSA-N 404.536 3.081 30 50 HGEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cccc(OCC)c3O)CC2)C1=O 12183034 ZFAMMKNYZVNNNV-QHCPKHFHSA-N 415.534 3.280 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 17180865 XOMRVGCPZAGBPJ-IBGZPJMESA-N 409.442 3.043 30 50 HGEA CC(C)(C)c1ccc(CN2[C@H]3C=CC(=O)[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1 245254611 BAOFZQRNJJVDHZ-IZBOUPIGSA-N 414.505 3.482 30 50 HGEA CC[C@@H](C)C(=O)Nc1cccc(C(=O)NC2CCN(c3ncccc3C#N)CC2)c1 952978922 SLQGAQVELJMZHV-MRXNPFEDSA-N 405.502 3.337 30 50 HGEA COc1cc(C(=O)O)cc(I)c1OCc1ccccc1C#N 220970597 WYNRQUCGLHFFJJ-UHFFFAOYSA-N 409.179 3.449 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC 626597 BPFWWOQYHZBVPK-SFHVURJKSA-N 401.459 3.243 30 50 HGEA CSc1ccccc1NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987746 RNRVBJFVEVANAK-UHFFFAOYSA-N 404.498 3.015 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 19536082 HPUMFPFVDUHQBD-LJQANCHMSA-N 415.486 3.489 30 50 HGEA CCc1c(C)sc(NC(=O)c2nn(C)cc2I)c1C#N 2781894 ZXBIPRXYACAFJM-UHFFFAOYSA-N 400.245 3.081 30 50 HGEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)C1=O 299769727 UAPKNKLVYVZQTC-XMMPIXPASA-N 420.513 3.364 30 50 HGEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2C)cc1OC 16193065 WYNRSTHKDSWVDR-UHFFFAOYSA-N 423.263 3.017 30 50 HGEA CCOC(=O)C1CCN(CN2C(=O)/C(=N\Nc3ccccc3F)c3ccccc32)CC1 19873454 JXWPWPAJWCMHCY-QLYXXIJNSA-N 424.476 3.221 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 19939134 KAXPDURASNWMNN-FQEVSTJZSA-N 412.461 3.364 30 50 HGEA Cc1ccc2[nH]c3nc(N/N=C4\C(=O)Nc5ccc(Br)cc54)nnc3c2c1 8935060 RWKLREIYWYHUBO-UHFFFAOYSA-N 422.246 3.345 30 50 HGEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1ccncc1)C2 14543306 XUSGFTJAVMRQIG-HXUWFJFHSA-N 407.562 3.170 30 50 HGEA CCc1c(C)nn(CC(=O)N2CCC[C@H](COc3ccc(C#N)cc3OC)C2)c1C 1857715457 SERQXVTWIJFLJP-IBGZPJMESA-N 410.518 3.260 30 50 HGEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 8838262 KCISJCAAFLLEOV-KRWDZBQOSA-N 420.356 3.307 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 19884828 VPHXNKREYYLFFS-GOSISDBHSA-N 400.500 3.287 30 50 HGEA C#CCN1CCC[C@@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)C1 1465554591 NYIGYVYNMAPCCW-GOSISDBHSA-N 411.893 3.206 30 50 HGEA C#CCCC1(CCNC(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)N=N1 2325900010 HQOWFRVNKAFXFE-UHFFFAOYSA-N 420.469 3.408 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NC2CCCCCC2)c1=O 11870370 BRFIIAQGKCEAFC-UHFFFAOYSA-N 411.502 3.166 30 50 HGEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 2190633 RJOFRPWFSGFKDD-OAQYLSRUSA-N 413.470 3.353 30 50 HGEA C=CCN(C(=S)NCc1ccccc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O 2768252 NCLVKLIOAHVROZ-FQEVSTJZSA-N 407.539 3.444 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(F)cc1 20025069 DAUXUSPIJWCNTO-NRFANRHFSA-N 424.472 3.126 30 50 HGEA Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1 199947220 RFZQYGBLRIKROZ-PCLIKHOPSA-N 413.485 3.382 30 50 HGEA N#CC1CN(c2nc(-c3cccnc3)nc3c2CC[C@]32CCCN(CC3CC3)C2)C1 1875242859 FQOQQPWEEZVRAB-DEOSSOPVSA-N 400.530 3.188 30 50 HGEA C#Cc1cncc(C(=O)N[C@H](CNC(=O)c2c[nH]nc2C)c2ccc3ccccc3c2)c1 1875358717 HFBJAKVOPJRRIS-HSZRJFAPSA-N 423.476 3.149 30 50 HGEA COc1cccc(-c2nc(SCN3C(=O)c4ccccc4C3=O)nc(O)c2C#N)c1 1186824 ARNLCMLLQHTFNZ-UHFFFAOYSA-N 418.434 3.075 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1F 101316540 NJFQXSBWEXDVBI-JLBUNGTFSA-N 415.461 3.390 30 50 HGEA COCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)C#Cc1ccccc1 12714195 QYWXOMZBDOIARL-QHCPKHFHSA-N 416.565 3.393 30 50 HGEA C=CCN(Cc1nc(-c2cc(C)c(OC)cc2C)oc1C)[C@H]1CCS(=O)(=O)C1 19836259 BUUKQTQKLIGNJS-KRWDZBQOSA-N 404.532 3.451 30 50 HGEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20057685 KQMKOOVXPOTFPG-NRFANRHFSA-N 424.497 3.234 30 50 HGEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 4311606 XACRYJVXBDMEFF-SFHVURJKSA-N 405.366 3.361 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccccc1 4311829 FDTINWHSKGAWPZ-LJQANCHMSA-N 412.511 3.049 30 50 HGEA Cc1cc(NC(=O)[C@H](C)OC(=O)[C@H](/N=C(/O)c2ccccc2)c2ccccc2)no1 328592482 WMZFWVXDJXLXCO-HNAYVOBHSA-N 407.426 3.599 30 50 HGEA COCCN1C(=O)C[C@@H](C/N=C(/O)c2cccc(OC)c2)[C@@H]1c1cnn(C(C)C)c1 328602693 CFPOIYRKYWYLOU-LAUBAEHRSA-N 414.506 3.013 30 50 HGEA COc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)/N=C(\O)NC(C)(C)C)c1 27646921 AHBPOHBDSHUMKH-UHFFFAOYSA-N 423.447 3.387 30 50 HGEA in-vitro N#Cc1ccc(O[C@H]2CCN(C(=O)NCc3ccc(Br)cc3F)C2)nc1 813637312 LPNDKBUWDOQACL-HNNXBMFYSA-N 419.254 3.218 30 50 HGEA COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Br)cc2)c1C#N 19337709 IUXNYZWDHQWGNA-UHFFFAOYSA-N 403.261 3.102 30 50 HGEA CN(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 101417045 ASHDBHLEJLTLDS-UHFFFAOYSA-N 414.671 3.427 30 50 HGEA CCOP(=O)(C[C@H]1O[C@@]23CCCC[C@H]2[C@@](C#N)(C(=N)O3)C1(C#N)C#N)OCC 208298262 QRIHTVYKCGPMRX-IHETXDGRSA-N 406.379 3.089 30 50 HGEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1187199 WCZGAIFWJYPTRW-SFHVURJKSA-N 410.382 3.261 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 5817925 VLTYQVNOCRPEFI-INIZCTEOSA-N 411.414 3.469 30 50 HGEA Cc1cc(C)nc(/N=C2\N=C(O)C[C@@H](C(=O)O)N2c2cccc(C(F)(F)F)c2)n1 1872442 JOKLUINWQXDZLH-ZDUSSCGKSA-N 407.352 3.420 30 50 HGEA Cc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1Cl 18324723 RKGGHZMIUJGQOJ-HNNXBMFYSA-N 405.841 3.200 30 50 HGEA biogenic CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 72267023 FJZZPCZKBUKGGU-AUSIDOKSSA-N 404.551 3.432 30 50 HGEA fda O=S(=O)(Nc1cnc2ccccc2n1)c1ccc(/N=C(\O)c2ccncc2)cc1 2740244 FPPAKCNSSHUTHW-UHFFFAOYSA-N 405.439 3.462 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1ccc(F)c(Cl)c1 17321018 IHWQESJFYWKXOQ-WBMJQRKESA-N 420.890 3.298 30 50 HGEA Cc1ccccc1CN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1CCO 104381497 PKDAXWZGQVIBFJ-RUZDIDTESA-N 406.570 3.186 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9086356 NHJFGWYQKIIZDJ-LJQANCHMSA-N 424.409 3.346 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@@H]1C[C@@H]31 239173897 OWNXLMORTLNWRE-BUJXUYPKSA-N 403.394 3.242 30 50 HGEA C[C@@H]1CN(c2ccc(N=C(O)[C@H]3CC(=O)N(c4ccccc4F)C3)cn2)C[C@@H](C)O1 328590304 LPEGZUDDQYSQOS-OAGGEKHMSA-N 412.465 3.475 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCCC[C@H]2CC)c1=O 14991241 QYQVFAOSBQVVCB-LJQANCHMSA-N 407.514 3.217 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CN2CCOCC2)cs1 19874543 JLTJFPDWYMIQJX-OAQYLSRUSA-N 416.543 3.111 30 50 HGEA COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)c1 252394564 SSOHBSMLZMYBDC-GNYJVQHISA-N 416.433 3.120 30 50 HGEA Cc1ccc([C@H](C)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 1875265047 NRGUXWNDLWASBM-LBPRGKRZSA-N 407.289 3.238 30 50 HGEA C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NC)N(Cc2cccc(Cl)c2)C1 32558369 GKAUDTHWDIYDNT-SFTDATJTSA-N 413.949 3.384 30 50 HGEA O=C(N=C1SC2=C(CCCC2)C1=C(O)N[C@@H]1CCS(=O)(=O)C1)c1cccs1 2082940939 YWFJBCCNEDHOPV-LLVKDONJSA-N 424.569 3.408 30 50 HGEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 17137622 JSQXWVMJRPAJPC-GOSISDBHSA-N 410.382 3.038 30 50 HGEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C1=O 1167302 RMKVMCRXDPMDQK-XNTDXEJSSA-N 423.874 3.350 30 50 HGEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19770285 GNJUHFNZQKFFBT-BTYIYWSLSA-N 411.454 3.105 30 50 HGEA N#Cc1ccccc1S(=O)(=O)N[C@@H]1[C@H]2CC[C@@H]1CN(CCCc1ccccc1)C2 1857693640 FWQVATBPUJOMTN-SGRGSNTQSA-N 409.555 3.180 30 50 HGEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 836427 GNKNFUXQBSFJMQ-SFHVURJKSA-N 410.382 3.261 30 50 HGEA CC(C)C(=O)N1CC[C@@H](NC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)C1 1875256701 KTWAMWPZOLSOSB-GOSISDBHSA-N 416.953 3.191 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@@H]1C[C@@H]31 239174632 QIKAXQVLNLCFNZ-KSRGWACSSA-N 403.394 3.242 30 50 HGEA aggregator COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1O 25762243 PUWBURISCOOYRL-NRFANRHFSA-N 405.454 3.402 30 50 HGEA COc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)c([N+](=O)[O-])c1 100175687 FMFULUPKEATSJR-SODDNPLVSA-N 421.409 3.395 30 50 HGEA COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)ccc1O 1413156 VGCYNDYUDJFFDK-MRXNPFEDSA-N 419.231 3.047 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1ccc(Cl)cc1 20528569 MZLRSFBNYSKEPU-XJKSGUPXSA-N 402.900 3.159 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCN(CC3CCCCC3)[C@@H](CCO)C2)s1 23374901 LFXZERMXTQVGBM-FQEVSTJZSA-N 404.620 3.319 30 50 HGEA COc1cc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc(OC)c1OC 637585 AQEKTALECSOUPJ-UHFFFAOYSA-N 403.398 3.032 30 50 HGEA CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 198939681 XQVVQXGUJAMKFX-NNQKNUJYSA-N 412.383 3.355 30 50 HGEA COC(=O)[C@@H]1CCN2C(=O)N(c3ccc(N=C(C)O)cc3C(F)(F)F)C(=O)[C@@H]2C1 328594894 FQDBQYLVALQBOX-YGRLFVJLSA-N 413.352 3.034 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCC1CCCCC1)C2 14746590 CDMSRQSHAJFJET-SFHVURJKSA-N 402.608 3.285 30 50 HGEA N#CC1CCN(C(=O)[C@@H]2CCCN(C3CCN(CCc4ccccc4)CC3)C2)CC1 82157574 USSRAZNFQQUAJJ-HSZRJFAPSA-N 408.590 3.168 30 50 HGEA N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)Cc2cccc3cnccc23)cc1 2325850997 MPQXRWAWWSNAIQ-FQEVSTJZSA-N 402.479 3.189 30 50 HGEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@](CO)(CCOc3ccccc3)C2)cc1 14977925 LLHJBNMYWXMTBB-AREMUKBSSA-N 421.537 3.493 30 50 HGEA Cc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1Cl 18324726 RKGGHZMIUJGQOJ-OAHLLOKOSA-N 405.841 3.200 30 50 HGEA biogenic COc1ccc(CN/N=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)cc1 19893577 TUKZZPXANFALPR-VYIQYICTSA-N 414.465 3.174 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1 19955872 UKOSKPGXVMBPLA-NRFANRHFSA-N 424.497 3.234 30 50 HGEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2cnc(C)[nH]2)C1 328606269 QWLRYYAOLIPVOP-MRXNPFEDSA-N 406.490 3.248 30 50 HGEA COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)O 8443665 JHBXTQWPGLMQRU-UHFFFAOYSA-N 417.211 3.384 30 50 HGEA O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 8845217 GZHLUJBHADYLJP-HXUWFJFHSA-N 418.405 3.224 30 50 HGEA CCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccccc3)C2=O)cc1 16309421 XZXKNQMGXRVEDQ-UEIZDATPSA-N 410.499 3.399 30 50 HGEA CCOC(=O)CCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 16391895 DJNJDIQKZBOPOP-UHFFFAOYSA-N 419.547 3.077 30 50 HGEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1 55166823 AIWJUKPLGMWNQS-UBQCRTFRSA-N 407.558 3.404 30 50 HGEA C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 101156534 UIENFXXWEZOEPP-ZDLGFXPLSA-N 402.323 3.228 30 50 HGEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC 2896768 UOYQQMZLVACTFM-IBGZPJMESA-N 413.470 3.410 30 50 HGEA CC(C)(C)[C@H](O)C[C@H](CO)/N=C(/O)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 328591642 DYQJXDRCRMWMKS-PVXIVEMSSA-N 417.333 3.461 30 50 HGEA CC(C)(C)C(=O)Nc1ccnn1C1CCN(Cc2ccc(C#CCCO)cc2)CC1 12023818 DFJXOSRQPOLJNU-UHFFFAOYSA-N 408.546 3.439 30 50 HGEA C=CCN(CC=C)C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O 12201741 XLFVAKRQYTULQE-XMMPIXPASA-N 410.514 3.225 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)cs1 19874545 JLTJFPDWYMIQJX-NRFANRHFSA-N 416.543 3.111 30 50 HGEA CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1 20057181 BGXNCYQOIXTORN-GOSISDBHSA-N 400.500 3.287 30 50 HGEA Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1 203632063 NBTQILYOTKPKRZ-UHFFFAOYSA-N 416.283 3.020 30 50 HGEA in-vitro CCOc1ccc(C(=O)O/N=C(\N)c2ccc(I)cc2)cc1 4813652 WGDPQUFVXQIBMU-UHFFFAOYSA-N 410.211 3.167 30 50 HGEA COc1ccc(-c2csc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)n2)cc1 215763476 JUSORNFHDBKZCH-UHFFFAOYSA-N 422.495 3.270 30 50 HGEA C#CCCC1(CCC(=O)NC[C@H]2CCCC3(CN(C(=O)OC(C)(C)C)C3)O2)N=N1 2325894963 BPGUNIYKJKPQRV-MRXNPFEDSA-N 404.511 3.017 30 50 HGEA C=CCn1c(SCC(=O)NCc2cccnc2)nc2sc(C)c(C)c2c1=O 907750 VZRFJCFELSXFOT-UHFFFAOYSA-N 400.529 3.064 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1 4889269 UEARQICLCOIRMO-KRWDZBQOSA-N 416.271 3.328 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9301974 WAJRNFIURXYCFR-KRWDZBQOSA-N 416.817 3.473 30 50 HGEA CC(C)(C)OC(=O)N1CC[C@@H](COc2ncccc2B2OC(C)(C)C(C)(C)O2)C1 169794096 YDXOOIAHGJQCCR-OAHLLOKOSA-N 404.316 3.017 30 50 HGEA in-vitro COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 19774720 YWZMCZWSMRZVPT-GOSISDBHSA-N 401.459 3.186 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 20029047 SSZPPJHOBCENFV-WILYLXEWSA-N 415.461 3.392 30 50 HGEA C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(c2ccccc2F)CC1 19867290 VDZODWPHQACWMC-LJQANCHMSA-N 400.494 3.125 30 50 HGEA COc1ccc2[nH]c3c(=O)n(N=C/C(C)=C\c4ccc5c(c4)OCO5)c(O)nc3c2c1 253532936 DYRPQLOATZOTCS-GQBBZVPYSA-N 418.409 3.258 30 50 HGEA N#Cc1ccc(C(=O)N2CC[C@@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)[nH]1 952891834 CPBOMGVJQPYSOH-GOSISDBHSA-N 401.348 3.283 30 50 HGEA C=CCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S 2520589 QAAKDWHFUMLTTQ-PTNGSMBKSA-N 424.507 3.287 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@@H]1C[C@@H]31 252428610 QIKAXQVLNLCFNZ-XHSUVPGWSA-N 403.394 3.242 30 50 HGEA COc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 1429568 RJYXXLQPOJNNGH-CQSZACIVSA-N 402.491 3.148 30 50 HGEA CCN1CCN(c2ccc(C(=O)[C@@H](C#N)c3nc(O)c4ccccc4n3)cc2F)CC1 2325726499 UXRWGFUPWIOGFZ-QGZVFWFLSA-N 419.460 3.106 30 50 HGEA C#CCCC1(CCC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)N=N1 2325891934 KDGSJISTIPRZIJ-UHFFFAOYSA-N 408.506 3.162 30 50 HGEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 716759 FEDFBSILRHRBCN-QGZVFWFLSA-N 401.459 3.194 30 50 HGEA C#CC1(C(=O)N2CC[C@@H](CNC(=O)c3ccc(Cl)c(O)c3)[C@@H](C)C2)CCCC1 2325824530 FNFKMFJVWWAQQG-RDJZCZTQSA-N 402.922 3.454 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 245227082 YTLXKLVBJVXWPN-LXJANLPBSA-N 403.394 3.242 30 50 HGEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(Cc2nc(C(F)(F)F)cs2)C1 328603301 FNCSTRWWRGJUHI-LLVKDONJSA-N 417.457 3.216 30 50 HGEA C=C(C)CN(CC)C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O 12034520 QSYZIFNMUBKMLN-DEOSSOPVSA-N 412.530 3.449 30 50 HGEA Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)/N=C3\NCCS3)C2=O)cc1 13810585 GQVSWNNHEPPWRK-KAMYIIQDSA-N 405.570 3.195 30 50 HGEA COc1ccc(CN2CC[C@H](N=c3ccn(-c4ccc(C#N)cc4Cl)[nH]3)C2=O)cc1 2325776752 UAZOZJXFGMBHNN-IBGZPJMESA-N 421.888 3.041 30 50 HGEA C#CCCC1(CCC(=O)NCc2ccccc2NS(=O)(=O)c2ccccc2)N=N1 2325894709 JQSLOLBWMUAODI-UHFFFAOYSA-N 410.499 3.459 30 50 HGEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)NC1=S 12343703 UHEJSKCJAJNTOQ-XFXZXTDPSA-N 417.830 3.321 30 50 HGEA O=S(=O)(N/N=C\c1c[nH]nc1-c1ccc(F)cc1)c1ccc(Br)cc1 17093439 HTEJJNXMARYUIF-JMIUGGIZSA-N 423.267 3.291 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc3ccn(C)c3n2)C1 2356159162 OOSWTNFGECZWHR-QGZVFWFLSA-N 404.470 3.385 30 50 HGEA N/C(=N\OC(=O)c1ccc(I)cc1)c1ccc(Cl)cc1 5112103 VVIKAHQXYCJVFP-UHFFFAOYSA-N 400.603 3.422 30 50 HGEA CC1(C)CC(=O)C=C(C(=O)N[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)O1 12301518 RXEOTUQRXZHADC-KRWDZBQOSA-N 401.413 3.296 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1 17162317 GGINYBNUOGQGHJ-HXUWFJFHSA-N 409.438 3.447 30 50 HGEA CO[C@@]1(C)CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@@](C)(OC)C3)c2)C1 480375339 FYJBUMDZLSYHRK-LEWJYISDSA-N 402.495 3.477 30 50 HGEA N#Cc1c(SCC(=O)N2CCCCC2)nsc1SCC(=O)N1CCCCC1 2387506 ZCYHIPGOHRZSKZ-UHFFFAOYSA-N 424.617 3.224 30 50 HGEA COc1ccc(/C(C)=N/NC(=N)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1F 5030261 RTXZEZZDURWWBY-UXHMZNKVSA-N 414.462 3.148 30 50 HGEA C#CCN(C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C1CCCCC1 15067849 RTYKEFASHGYFAW-UHFFFAOYSA-N 412.530 3.111 30 50 HGEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCC2=CN[C@H]3C=CC=C[C@H]23)C1=O 100853457 YYNHUHDXGKLILK-DKALKVKCSA-N 416.477 3.452 30 50 HGEA C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 12191546 ZMBQCMFGSJHWJO-VWLOTQADSA-N 419.525 3.402 30 50 HGEA C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1 15019517 MSANOKAQWMGKNC-NSHDSACASA-N 401.521 3.059 30 50 HGEA C=CCOc1cc(Cl)c(CN2CCN(c3ccc4nccn4n3)CC2)cc1OC 820491550 HXTVOLJRGWLQMO-UHFFFAOYSA-N 413.909 3.278 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OC)c(OC)c1 797817 ZBELDSAMAVXNCS-LJQANCHMSA-N 421.449 3.454 30 50 HGEA O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccco1 1187480 KGDABJWBTSIQAJ-UDWIEESQSA-N 404.831 3.465 30 50 HGEA Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)s1 6812781 FZJXFNNMYCJHPG-INIZCTEOSA-N 403.479 3.039 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccs1 239173929 OXXABRSZRPTLBM-GEWABHDNSA-N 403.500 3.313 30 50 HGEA O=C1N/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1ccc(Br)cc1 4183436 WFVHDBLQTUNCSZ-GDXCHIGESA-N 404.289 3.319 30 50 HGEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 9233643 FIKNMRWGUMMGNI-AWEZNQCLSA-N 412.383 3.131 30 50 HGEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 105214438 WKSVKTAXLOCMJC-KXUZSANCSA-N 407.382 3.004 30 50 HGEA COCC/N=C(/NCc1ccco1)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1Br 225502847 VUVKXYJMNYHVPZ-HNNXBMFYSA-N 421.251 3.392 30 50 HGEA C=CCN(C(=O)CC1(CC(=O)N(CC=C)[C@@H]2CCOC2)CCCCC1)[C@H]1CCOC1 2325742476 HCOBVBOJWKNDJZ-OYRHEFFESA-N 418.578 3.324 30 50 HGEA CCOC(=O)Nc1ccc2c(COC(=O)c3cc(O)cc(C#N)c3)cc(=O)oc2c1 225411211 KSOWIDDIKIRVFK-UHFFFAOYSA-N 408.366 3.296 30 50 HGEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/Nc2ccc(C(=O)O)c(O)c2)C1=O 12384062 YHQCLGOTQOYRRZ-UVTDQMKNSA-N 407.378 3.390 30 50 HGEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1 13570466 BRCBWIMGDGSNJU-FQEVSTJZSA-N 409.486 3.010 30 50 HGEA COc1cc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)ccc1O 6004792 JFXBRJCAOPVEHR-KEBDBYFISA-N 416.459 3.230 30 50 HGEA CCOC(=O)c1ccc(N[C@@H]2C(=O)C=C[C@H]2Nc2ccc(C(=O)OCC)cc2)cc1 6026563 ZGLGOGKPSFZBJV-CTNGQTDRSA-N 408.454 3.440 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1 17162313 GGINYBNUOGQGHJ-FQEVSTJZSA-N 409.438 3.447 30 50 HGEA Cc1ccc2c(-c3ccccc3)nc(N/N=C/[C@H]3C=c4ccccc4=NC3=O)nc2c1 253432651 MFDHTSDBMQDYNF-UAHQCSBISA-N 405.461 3.260 30 50 HGEA O=C(C[C@H]1S/C(=N/c2ccsc2)N([C@@H]2C[C@H]2C2CC2)C1=O)Nc1cnccn1 1875262965 GAYOGYGNPVNAHT-VKZOQDKASA-N 413.528 3.297 30 50 HGEA N#Cc1ccc(C(=O)NCC(=O)N[C@@H]2CCCc3ccc(Br)cc32)cc1 2325850276 SKWMHRDJJBCOKZ-GOSISDBHSA-N 412.287 3.244 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC 628675 NUQYWRBXGKKMFI-FQEVSTJZSA-N 415.486 3.489 30 50 HGEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1 9233057 QBPDMSZDTNRYNU-CYBMUJFWSA-N 414.424 3.291 30 50 HGEA C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 27634944 IXZHDDUFQVXHIL-PQPRRNIXSA-N 400.515 3.229 30 50 HGEA C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3 248190538 KNHAGVYCOPWNHY-PPLBCVRQSA-N 404.260 3.155 30 50 HGEA O=C(NCC/N=C(/S)N[C@@H]1CCN(c2ccc(Cl)cc2)C1)c1ccc(F)cc1 328589503 ZTWHVJSDECTQRJ-QGZVFWFLSA-N 420.941 3.363 30 50 HGEA CSc1cc2c(cc1N=C(O)N1CCC[C@@H](c3n[nH]cc3C(=N)O)C1)OCCO2 328603922 HKYMRTKGDBTXLI-LLVKDONJSA-N 417.491 3.211 30 50 HGEA C#Cc1cncc(C(=O)N[C@@H](CNC(=O)c2c[nH]nc2C)c2ccc3ccccc3c2)c1 1875358718 HFBJAKVOPJRRIS-QHCPKHFHSA-N 423.476 3.149 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC1CCCCC1)C2 14746591 CDMSRQSHAJFJET-GOSISDBHSA-N 402.608 3.285 30 50 HGEA Cn1ncc(/N=C/c2cccn2-c2cccc([N+](=O)[O-])c2)c1C(=O)NCc1ccco1 2798260 IVBPIMPGXFFHLG-WSDLNYQXSA-N 418.413 3.393 30 50 HGEA O=C(CN1C(=O)CS/C1=N\N=C\c1c(F)cccc1Cl)Nc1ccccc1 20607704 RKUTVXPVEZDGBR-YPTLLGEJSA-N 404.854 3.383 30 50 HGEA C#CCCC1(CCC(=O)N2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)N=N1 2325894588 ARHPXHCXBPEUSK-UHFFFAOYSA-N 409.490 3.178 30 50 HGEA CN1CCC(N2CCN(Cc3ccccc3C#Cc3ccccc3)C[C@@H]2CCO)CC1 19835936 VXGDAGDHVYEYTP-MHZLTWQESA-N 417.597 3.049 30 50 HGEA CN1C(=O)C[C@@H](C/N=C(/O)Cc2ccccc2O)[C@@H]1c1cnn(Cc2ccccc2)c1 328607560 WKCHIIFPBVJRAK-YADARESESA-N 418.497 3.356 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2nn(C)c3ccccc23)C1 1857720878 PFEKLNIFFWUJBZ-QGZVFWFLSA-N 404.470 3.385 30 50 HGEA CSCC[C@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc(-c2ccccn2)no1 824896125 DAMKRMSSOLKETR-GRNBYLDVSA-N 422.466 3.201 30 50 HGEA C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 2671188 SKAKILNYZALSAI-UHFFFAOYSA-N 424.573 3.243 30 50 HGEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cn1cc(NC(=O)Cc2ccccc2OC)cn1 12217542 BVICBWUKSIRYPL-YLJYHZDGSA-N 408.502 3.195 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 103864050 OWNXLMORTLNWRE-PLQHKKHDSA-N 403.394 3.242 30 50 HGEA C=CC[C@]1(C(=O)NCC2(C(=O)N(C)C)CCCC2)CCCN1C(=O)OC(C)(C)C 225630262 RNNHTEPAFJZOOE-JOCHJYFZSA-N 407.555 3.097 30 50 HGEA Cc1c(S(=O)(=O)N2CCC3(CC2)C[C@](C)(O)CCO3)sc2ccc(C#N)cc12 1704334218 FWLIUORZAORWRU-LJQANCHMSA-N 420.556 3.166 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 826256 TZGLDJQIROTKCV-SFHVURJKSA-N 415.486 3.489 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 19314951 JYOFOWDIPSLXLQ-QGZVFWFLSA-N 420.259 3.319 30 50 HGEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCCC3)C(=O)[C@@]12C 263586338 STFUDVJGSFPAFS-LJJIPZOBSA-N 411.454 3.101 30 50 HGEA biogenic CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1 2531271 FOZPSZHQNQNIFM-RGVLZGJSSA-N 406.305 3.486 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 2905010 QNTMACGIBRMPJB-LJQANCHMSA-N 414.458 3.388 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1 20029086 HMMWGANUGLDPOE-POHZPAGDSA-N 403.500 3.314 30 50 HGEA CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1Br 245226913 RYZLDYYLFYBHJY-XDEFKHJXSA-N 414.303 3.046 30 50 HGEA COc1cc2c(cc1/C=C1\S/C(=N/c3cccc(C(=O)O)c3)N(C)C1=O)OCO2 1134839 IVBVWPJGUXQPKD-OOBKBMGSSA-N 412.423 3.356 30 50 HGEA CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 5090936 INIIMQWUGBWFQW-SFHVURJKSA-N 416.836 3.194 30 50 HGEA COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(C)=O 19882211 LNGJPSMEBILURB-OEAKJJBVSA-N 401.894 3.426 30 50 HGEA CC(C)(C)c1ccc(CN2[C@H]3C=CC(=O)[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 245254612 BAOFZQRNJJVDHZ-MALNDZBISA-N 414.505 3.482 30 50 HGEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2800945 RBGCVBIKXLWDGT-HXUWFJFHSA-N 413.470 3.410 30 50 HGEA Cc1ccc2c(c1Br)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N2 8935048 KESYTIQJNYGSGW-UHFFFAOYSA-N 420.179 3.342 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 33936457 SSZPPJHOBCENFV-LLSQANQASA-N 415.461 3.392 30 50 HGEA COc1cc(CN2CCC(C#N)CC2)ccc1OC[C@@H](O)CN1CCCCCC1 95523556 RFZRMGSIJOHQNK-NRFANRHFSA-N 401.551 3.046 30 50 HGEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 8818312 GFBWSSKAYMIFBC-HXUWFJFHSA-N 420.421 3.470 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1ccc(Cl)cc1 17724569 MZLRSFBNYSKEPU-BBRMVZONSA-N 402.900 3.159 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccncc1 2409273 ZKNQHCQUZXJPNM-UHFFFAOYSA-N 409.471 3.044 30 50 HGEA C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1 9356387 IGBRISCDWCJUJA-HNNXBMFYSA-N 407.518 3.032 30 50 HGEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1 17782208 FYIVEXBQCOFYPR-HXUWFJFHSA-N 408.454 3.196 30 50 HGEA Cc1c(/C(O)=N/C[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)cccc1[N+](=O)[O-] 328606203 QSPNGZXUPLCRFE-IFXJQAMLSA-N 413.478 3.330 30 50 HGEA COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1COc1ccccc1 1249498 KDBWQONIJQFTMJ-RGVLZGJSSA-N 400.460 3.054 30 50 HGEA Oc1ccc(Br)cc1/C=N/n1c(S)nnc1COc1ccccc1 1798323 PZFTVEHSQOZBCZ-GIJQJNRQSA-N 405.277 3.496 30 50 HGEA Cc1cc(N=C(O)C(=O)Nc2cccc(COCCc3ccccc3)c2)n(CCO)n1 328596765 ZUECLUYMPIAGKI-UHFFFAOYSA-N 422.485 3.170 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 17887085 WRKZAZVWAIIFGB-PKOBYXMFSA-N 408.410 3.352 30 50 HGEA Cc1ccc(/C(O)=N/C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(Cc3ccccc3)c2)cn1 328605819 PHWRQBIBQXAYHK-SIKLNZKXSA-N 403.486 3.159 30 50 HGEA N#Cc1cc(C(=O)NCCOc2ncccc2C(F)(F)F)cnc1C(F)(F)F 485147062 HEIVWYJQBGEHFV-UHFFFAOYSA-N 404.270 3.195 30 50 HGEA CC(C)(C)NC[C@H](O)CO/N=C(\c1ccncc1)c1ccc(Br)cc1 2479085 GNLYRQBOASUZRU-XBYUIDQRSA-N 406.324 3.362 30 50 HGEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNCc1nonc1C 12152916 AOUOXRZQQSITLZ-UHFFFAOYSA-N 404.854 3.365 30 50 HGEA C#CCCC1(CCC(=O)NCC2(c3ccncc3)CN(C(=O)OC(C)(C)C)C2)N=N1 2325894955 ANBUIPUTFZJGBV-UHFFFAOYSA-N 411.506 3.042 30 50 HGEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O 8197544 FAJQECJDROUZDC-PBBNAPBQSA-N 400.529 3.292 30 50 HGEA O=C(C[C@H]1S/C(=N\c2ccc(O)cc2)NC1=O)Nc1ccc(Br)cc1 12377994 NLGAYQQBLKGTPF-CQSZACIVSA-N 420.288 3.403 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 18129549 GYXUPELOQBOBLP-LJQANCHMSA-N 410.426 3.436 30 50 HGEA COC(=O)CCCCCC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC[C@H](O)C#Cc1ccccc1F 64859075 JAQWSGFNEJJFEJ-SXDAZYNYSA-N 420.521 3.190 30 50 HGEA in-vitro COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1 1240126 BXZUIDVBJBUILK-INIZCTEOSA-N 403.232 3.342 30 50 HGEA COc1cccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(F)cc3)C2=O)c1 4188765 TWQPWGMFSGJHGA-FZJZADEZSA-N 414.462 3.148 30 50 HGEA Cc1cc2c(cc1Br)NC(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8989838 MMNWKIDKBGQQQC-UHFFFAOYSA-N 420.179 3.342 30 50 HGEA CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(/C(O)=N/CC(C)(C)c2cccs2)C1 328604813 LDFDCUHCAJSOKS-CQSZACIVSA-N 403.552 3.244 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OC)c(OC)c1 797819 ZBELDSAMAVXNCS-IBGZPJMESA-N 421.449 3.454 30 50 HGEA O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCCO)C1=O)NCc1ccccc1 101723976 SPGGVFYZAQECQZ-COPMAWBXSA-N 411.527 3.097 30 50 HGEA COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1 252327514 KZKKWYQBWMMMGH-MEZZYSDDSA-N 416.433 3.120 30 50 HGEA C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc(O)c(CC)c1=O 13635395 QZDDNPXQLRSTSX-UHFFFAOYSA-N 402.501 3.038 30 50 HGEA COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC 95707724 SLFDDMXEAUAENU-UHFFFAOYSA-N 418.130 3.144 30 50 HGEA in-vitro C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]21OCO[C@]12COCO2 253502278 XFMPZUDTDPMMJQ-PHCFPGPRSA-N 402.487 3.141 30 50 HGEA CO[C@]1(C)CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@@](C)(OC)C3)c2)C1 480375341 FYJBUMDZLSYHRK-NHCUHLMSSA-N 402.495 3.477 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 5062170 FESXLAMBOWOHDG-QGZVFWFLSA-N 416.817 3.209 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(F)cc1 13131027 USEJJZUGYUYHND-IBGZPJMESA-N 406.417 3.086 30 50 HGEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cccc(F)c1F)C2 14535716 YBSWPAHBRMELGR-INIZCTEOSA-N 400.473 3.230 30 50 HGEA N#CCCN(C(=O)CS(=O)(=O)c1cccc(Br)c1)c1ccccc1 328590491 TYMQTXSPRLZDIW-UHFFFAOYSA-N 407.289 3.170 30 50 HGEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1cccc2ccccc12 9192751 CEJOMXCUZCEAJG-AFUMVMLFSA-N 424.464 3.071 30 50 HGEA COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O 13132736 AGVWNLBHZFOXNP-DUYBAWCLSA-N 422.510 3.352 30 50 HGEA C[C@H]1NC(=O)N(c2ccccc2NC(=O)CC2=C(c3ccccc3)CCC2=O)C1=O 952975437 YJXCEUYDLHBTDA-CQSZACIVSA-N 403.438 3.277 30 50 HGEA COc1cc([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc(OC)c1OC 136229827 JFKOSSLZVNLEAR-XNKSBNDBSA-N 422.441 3.221 30 50 HGEA O=C(C[C@@H]1S/C(=N/c2ccsc2)N([C@@H]2C[C@H]2C2CC2)C1=O)Nc1cnccn1 1875262966 GAYOGYGNPVNAHT-YHAKSIRFSA-N 413.528 3.297 30 50 HGEA Oc1c(I)cc2oc3c(c2c1/C=N/c1nc[nH]n1)CCCC3 5648926 PRUHMAFUVIXAIC-UBKPWBPPSA-N 408.199 3.491 30 50 HGEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 8836928 SGTZEFCORPMJNC-QGZVFWFLSA-N 420.356 3.307 30 50 HGEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 6786189 UZIRLOIDZCXFET-OAQYLSRUSA-N 423.465 3.485 30 50 HGEA CC(=O)O[C@@H]1C[C@]2(C)C(C(=O)CO)=CC[C@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 1772491657 RCSVCMFFZQVIMI-TZCXMLSTSA-N 402.462 3.026 30 50 HGEA C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1 2868629 NHFCLIKSRQNAIT-UHFFFAOYSA-N 422.510 3.378 30 50 HGEA C=CCN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(C)(=O)=O 2877631 UQVMLLBBNXDAPR-UHFFFAOYSA-N 404.557 3.302 30 50 HGEA C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)cc1 170616942 ZCXJFGLFDILMEQ-SJORKVTESA-N 412.515 3.020 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc3c(c2c1=O)CCC3 628362 YZWXNJAXZKTTHD-UHFFFAOYSA-N 402.501 3.160 30 50 HGEA CCCN1C(=O)[C@](NC(=O)c2ccncc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2863596 ZFELZNXRIPCCIS-IBGZPJMESA-N 409.408 3.008 30 50 HGEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 6786332 UZIRLOIDZCXFET-NRFANRHFSA-N 423.465 3.485 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9413166 MPIPCOUNYCBNBQ-PKOBYXMFSA-N 408.410 3.352 30 50 HGEA CC(C)(C)O/C(O)=N/[C@H](C(=O)Nc1ccc(Oc2ncccn2)cc1)C(C)(C)O 328595206 OBXLWWZTSFYKQN-OAHLLOKOSA-N 402.451 3.076 30 50 HGEA C#CCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 221412298 UNBAJBIGCBVWJU-UHFFFAOYSA-N 413.385 3.029 30 50 HGEA C=CCc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21 1213411 SYGMOZLWRXOXTB-UHFFFAOYSA-N 415.449 3.198 30 50 HGEA CC[C@H]1SC(/N=C(\O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)=NC1=O 17014885 IKLWPGJDFHEZAK-DLBZAZTESA-N 421.478 3.258 30 50 HGEA Cc1c(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)cnn1-c1ccccc1Cl 170618688 AACGVDUAKIJNHV-UHFFFAOYSA-N 406.877 3.063 30 50 HGEA C[C@H]1CN(c2ccc(N=C(O)[C@H]3CC(=O)N(c4ccccc4F)C3)cn2)C[C@@H](C)O1 328590306 LPEGZUDDQYSQOS-XHSDSOJGSA-N 412.465 3.475 30 50 HGEA COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1O 5918402 PUWBURISCOOYRL-OAQYLSRUSA-N 405.454 3.402 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)o1 17537336 ZBNYTMQKGXKZNF-DQNAHFDYSA-N 401.459 3.153 30 50 HGEA CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 20028837 ZAENRDOLYZLTQA-JOCHJYFZSA-N 423.557 3.215 30 50 HGEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 4311605 XACRYJVXBDMEFF-GOSISDBHSA-N 405.366 3.361 30 50 HGEA C=CCN1C(=O)/C(=C/c2cc(Cl)c(OS(C)(=O)=O)c(OC)c2)SC1=S 16193099 JAZNLSZRQZQHMB-WQLSENKSSA-N 419.933 3.074 30 50 HGEA CCN/C(=N\c1ccccc1OC)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 95531872 KHNJRSROSSCXMY-KRWDZBQOSA-N 401.463 3.497 30 50 HGEA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OC(C)(C)C)[C@]21C(=O)Nc2ccccc21 4728684 IVTKDSMGVSDHIM-HSZRJFAPSA-N 410.470 3.062 30 50 HGEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O 12343843 OJWFSRXCOQSXHH-PTNGSMBKSA-N 424.507 3.287 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)C2CCCCC2)c1=O 14987616 YPLGPWGKWLCSHC-UHFFFAOYSA-N 407.514 3.217 30 50 HGEA CC(C)(C)c1cc(C(F)(F)F)nc(N/C(O)=N/S(=O)(=O)N2CCCCCC2)n1 22591599 XSUFUIBJNRLUGB-UHFFFAOYSA-N 423.461 3.240 30 50 HGEA C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1 9356386 IGBRISCDWCJUJA-OAHLLOKOSA-N 407.518 3.032 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)Cc2ccccc2)c1=O 15068146 WQEWQDNJBZGTRJ-UHFFFAOYSA-N 415.493 3.085 30 50 HGEA COc1cc(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc(OC)c1OC 1857778005 DKCHHIYVMPBTGC-UHFFFAOYSA-N 413.279 3.264 30 50 HGEA C=CCn1c(SCC(=O)Nc2nccs2)nc2sc3c(c2c1=O)CCC3 2217969 JZYZWYAQZYKRHT-UHFFFAOYSA-N 404.542 3.320 30 50 HGEA C#CCCC1(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)N=N1 2325893547 DFNJGBDUJGNHJN-NRFANRHFSA-N 400.482 3.336 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1cccs1 5043445 ULLLSSZDFAHZGS-LJQANCHMSA-N 412.511 3.049 30 50 HGEA C#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12053285 RYKLXYMZIJLKQB-UHFFFAOYSA-N 406.482 3.335 30 50 HGEA N#CC1(C#N)[C@H](c2ccc(OCC(N)=O)cc2)[C@H]1C(=O)C12CC3CC(CC(C3)C1)C2 16037607 WZEFSYSPFBJGMB-HEONYAPXSA-N 403.482 3.083 30 50 HGEA CCCCCCCCCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 219774984 YVKDWDCYPJJLJC-HNNXBMFYSA-N 405.513 3.161 30 50 HGEA in-vitro Cc1cc(C)cc(NC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 6738994 BKFFWNAUGIFJKQ-ZWKOTPCHSA-N 415.540 3.045 30 50 HGEA CC1=CC(=NOC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 252678870 GXDMVUXXQWPASS-UQLKUDODSA-N 411.370 3.373 30 50 HGEA Cc1ccccc1N=C(O)CN1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1 328605785 PCSLPBWGUWKRMI-OPAMFIHVSA-N 404.474 3.477 30 50 HGEA C=CCOc1cc(OC)ccc1C(=O)NCCN(CC1CC1)C(=O)[C@@H](C)CC=C 1875295443 YFEUYRTWQISRTM-KRWDZBQOSA-N 400.519 3.441 30 50 HGEA CC(C)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)O1 12190593 NCFFTXKYHWMDRH-QFIPXVFZSA-N 412.574 3.095 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccccc1F)C2 14749963 SXXSMEFMUWTNQA-QGZVFWFLSA-N 414.550 3.044 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9413170 MPIPCOUNYCBNBQ-MJGOQNOKSA-N 408.410 3.352 30 50 HGEA COc1cc(/C=N\Nc2ccccc2Cl)cc(Br)c1OCC(N)=O 32465106 DKFAPLPMBOIPED-ZBKNUEDVSA-N 412.671 3.421 30 50 HGEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)c1 4986690 FDGJVJCEALNUMP-YOEHRIQHSA-N 421.449 3.437 30 50 HGEA Cc1cc(C)n(N2C(=O)C[C@@H](c3ccc(F)cc3)C3=C2CCCC3=O)c(=O)c1C#N 4770223 MLLCTGKBJCTJSU-KRWDZBQOSA-N 405.429 3.135 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H](C)c2cccs2)c1=O 14991915 DZDXDNIKAWNWKY-MRXNPFEDSA-N 421.522 3.365 30 50 HGEA CC1CC(C#N)(C(=O)N2CC[C@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)C1 952891921 CZWMGMHMUYYABZ-WQHGFJKVSA-N 405.380 3.104 30 50 HGEA Cc1cc2c(cc1C)[C@]1(CCO2)C[C@H]1/C(O)=N/[C@H]1CCCN(c2ccnn2C)C1=O 328605268 NADQEKPOVBVZHN-BSRJHKFKSA-N 408.502 3.229 30 50 HGEA C=CCOc1ccccc1CN1CCc2nnc([C@H](CC(C)C)NC(C)=O)n2CC1 11783818 JZDPBWRAGOUJGS-FQEVSTJZSA-N 411.550 3.125 30 50 HGEA C=CCN(CC=C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 15003175 MLOGSQDMESMCIY-XMMPIXPASA-N 421.472 3.008 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)cc1 18102505 JDKZZFSJLOFOHD-OAQYLSRUSA-N 408.498 3.452 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1 720176 HFMVAIULXYAJCT-UHFFFAOYSA-N 409.471 3.028 30 50 HGEA Cc1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccccc2)cc1Br 100512308 IZIMNTLDZJVSBC-RCCKNPSSSA-N 416.304 3.016 30 50 HGEA O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@@H]12 1225951 OYYIBICXDVRICQ-OLJONYEBSA-N 423.424 3.135 30 50 HGEA biogenic O=C1C(=O)N2c3ccccc3NC(=O)[C@]23Nc2ccccc2NC(c2ccccc2)=C13 4978519 YLHOUASIOUQOEY-XMMPIXPASA-N 408.417 3.200 30 50 HGEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cccc([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2C12CC2 245226549 BOJFYWGNTGZTQG-CZNWPVSFSA-N 403.394 3.386 30 50 HGEA COc1ccc(S(=O)(=O)/N=C2\C=C(Br)C(=O)c3ccccc32)cc1 1214503 KGJZEAZRZMNWND-KNTRCKAVSA-N 406.257 3.348 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 19300851 VKIIWNUKHQPRCD-GOSISDBHSA-N 414.414 3.101 30 50 HGEA CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1cccc(Cl)c1 4725369 OHLXSZFSEWDGSS-UHFFFAOYSA-N 410.857 3.316 30 50 HGEA C=CCn1c(S[C@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1 15019518 AWROYUZTVVLROC-LLVKDONJSA-N 401.521 3.059 30 50 HGEA COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCCC(=O)O 19790189 OJPALTAREOUDIJ-FQEVSTJZSA-N 409.438 3.447 30 50 HGEA Cc1cc(C)n(-c2ccccc2CNC(=O)C2CCN(c3oc(C)nc3C#N)CC2)n1 170608067 NOYNDDLIQOHFIZ-UHFFFAOYSA-N 418.501 3.190 30 50 HGEA COc1ccc(-c2nnc(S)n2N=Cc2ccc(OC)c(OC)c2OC)cc1 239203169 RVZSVSAMASIINM-UHFFFAOYSA-N 400.460 3.150 30 50 HGEA CSc1cc2c(cc1N=C(O)N1CCC[C@H](c3n[nH]cc3C(=N)O)C1)OCCO2 328603925 HKYMRTKGDBTXLI-NSHDSACASA-N 417.491 3.211 30 50 HGEA CCc1ccc(/N=C2/S[C@@H](CC(=O)NC3CC3)C(=O)N2CCOC(C)C)cc1 1875259865 ICWIDWBYUCZDKO-MLSMKVKPSA-N 403.548 3.274 30 50 HGEA COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 6819725 ZLRPQCWWQXEKOF-IEBWSBKVSA-N 405.450 3.486 30 50 HGEA CC[C@@H]1SC(/N=C(\O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)=NC1=O 9013087 IKLWPGJDFHEZAK-IRXDYDNUSA-N 421.478 3.258 30 50 HGEA COc1ccc(N/C(=N/S(=O)(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1 12437244 LRUYESRKIUKTFR-UHFFFAOYSA-N 411.487 3.371 30 50 HGEA COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(cc1C#N)CCC3)CC2 663376 ZSONPWYIKMWNLF-UHFFFAOYSA-N 409.511 3.136 30 50 HGEA C#CCN1C(=O)[C@](O)(CC(=O)c2c(C)coc2C)c2cc(Br)ccc21 1108745 CQVUOMOYQCACRW-IBGZPJMESA-N 402.244 3.099 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1ccc(Cl)cc1F 35123997 DRXWYFJXPPFMLP-SWLSCSKDSA-N 420.890 3.298 30 50 HGEA CCOC(=O)[C@@H]1C(=O)C=C(C)[C@H](C(=O)OCC)[C@H]1c1ccc(Br)cc1 33837966 JTNUEDZPMSVGIU-GVDBMIGSSA-N 409.276 3.420 30 50 HGEA COC(=O)c1ccccc1NC(=O)C[n+]1cn(Cc2ccccc2)c2ccccc21 2532606 FUFDMKJPXMCFQF-UHFFFAOYSA-O 400.458 3.402 30 50 HGEA COc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 4820801 FMEFVIZRMRKFNG-BEFAXECRSA-N 420.465 3.179 30 50 HGEA N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1F)c(=O)nc1sccn12 12428449 SSFKOXOIJQMYLP-UHFFFAOYSA-N 416.235 3.327 30 50 HGEA COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1 17969325 XVRHLVRBGIFJOU-WXVFVKJXSA-N 413.455 3.014 30 50 HGEA CCCCCCCCCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 219775055 YVKDWDCYPJJLJC-OAHLLOKOSA-N 405.513 3.161 30 50 HGEA in-vitro C=CCc1cccc2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c(=O)oc12 714118 FHAXAMSYZZUKMC-UHFFFAOYSA-N 402.450 3.120 30 50 HGEA CCc1c(C)nc(/N=C(/NC(=O)c2ccccc2)Nc2ccccc2OC)[nH]c1=O 1877164 DCBCSIIRMLALKL-UHFFFAOYSA-N 405.458 3.179 30 50 HGEA CCc1cc(C/N=C(\O)c2ccc(OC3CCN(C(C)=O)CC3)c(OC)c2)on1 11707543 WJMONCYVKNYAFI-UHFFFAOYSA-N 401.463 3.140 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@@H]1C[C@@H]31 252428591 OWNXLMORTLNWRE-ZEXYREEGSA-N 403.394 3.242 30 50 HGEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1 17252649 MSLFIWKBUSKCCD-NRFANRHFSA-N 423.513 3.399 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F 20029066 DNONYFKEVARLFG-WILYLXEWSA-N 415.461 3.392 30 50 HGEA C#CCN1CC[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCC1=O 20774985 HNUFBKPNGTWQCQ-DEOSSOPVSA-N 401.554 3.408 30 50 HGEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)n3ccccc3nc2=O)cc1OC 205961479 WBDHGNQYCDTBPZ-MRXNPFEDSA-N 424.453 3.059 30 50 HGEA O=S1(=O)OC[C@@H]2[C@@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 2040045 AAPVQEMYVNZIOO-MUBRXSNZSA-N 422.928 3.356 30 50 HGEA N#Cc1ccccc1COc1cccc(C(=O)N2CCC(c3nnc(O)o3)CC2)c1 328590301 KNWXUPNQIDTKML-UHFFFAOYSA-N 404.426 3.246 30 50 HGEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCn2nc(C)c(Cl)c2C)cc1 13961514 OYCGUTUYJOTRQZ-SFHVURJKSA-N 403.866 3.147 30 50 HGEA O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCOCC1 19873637 MJFRHIDELOQMJL-MOHJPFBDSA-N 405.376 3.342 30 50 HGEA C=CCN1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1 20538215 FCDCIDAXQKGVGS-UHFFFAOYSA-N 413.525 3.069 30 50 HGEA N#Cc1ccc(-c2n[nH]c3c2CN(C(=O)[C@@H]2CCCN(c4ccccn4)C2)CC3)cc1 20908586 ZKWBRVJLLMLJNZ-LJQANCHMSA-N 412.497 3.145 30 50 HGEA Cc1nc(O)c2c(n1)C1(CC2)CCN(C(=O)Cn2c(C)c(C#N)c3ccccc32)CC1 1857723650 PGNQTCROJZAWLW-UHFFFAOYSA-N 415.497 3.132 30 50 HGEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 4915792 STKIJXGXZBCVCN-JKSUJKDBSA-N 423.465 3.422 30 50 HGEA CC(=O)Nc1ccc(/N=C(\N)c2cc(I)cc([N+](=O)[O-])c2)cc1 20363805 MRJDPAUFVLAABU-UHFFFAOYSA-N 424.198 3.195 30 50 HGEA C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1O 2857121 LLCFCKSHEQNPFG-UHFFFAOYSA-N 411.443 3.476 30 50 HGEA C=CCN1C(=O)[C@@](O)(CC(=O)c2cccc(OC)c2)c2cc(Br)ccc21 1051253 QUWQQTITAKJSQA-HXUWFJFHSA-N 416.271 3.451 30 50 HGEA N#Cc1c(O)nc(SCCN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1 1063898 IPWYWIAFLWIFLE-UHFFFAOYSA-N 402.435 3.109 30 50 HGEA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=S)cc2OC)cc1 4282113 VGAFABOUHKIITQ-LPYMAVHISA-N 401.488 3.260 30 50 HGEA CC(C)(C)OC(=O)N1CCN(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 169747102 KBHWOVSSXKGKLY-UHFFFAOYSA-N 402.344 3.039 30 50 HGEA in-vitro C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccccc1C(F)(F)F 170596376 HDOSYAIZTQHEGO-OAHLLOKOSA-N 423.460 3.472 30 50 HGEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(C(N)=O)cc3)n2)cc1OC 2325703154 ACSSPSITOQZCHN-OAHLLOKOSA-N 407.451 3.416 30 50 HGEA N/C(=N/CCc1ccc(I)cc1)SCCCc1c[nH]cn1 14979644 UBHYDQAARZKHEZ-UHFFFAOYSA-N 414.316 3.238 30 50 HGEA in-vivo C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 170616943 ZCXJFGLFDILMEQ-DLBZAZTESA-N 412.515 3.020 30 50 HGEA COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)c1 252394563 SSOHBSMLZMYBDC-CFXLFNGBSA-N 416.433 3.120 30 50 HGEA CCOP(=O)(OCC)C(=NOC(=O)C(c1ccccc1)c1ccccc1)C(N)=O 254823699 KXQJYPHSLBGJRA-UHFFFAOYSA-N 418.386 3.427 30 50 HGEA CC#CC(=O)N1CCC([C@@H](Cc2cccc(OC)c2)N(C)C(=O)c2cccnc2)CC1 12508391 WITPZWCTWMLORX-HSZRJFAPSA-N 419.525 3.035 30 50 HGEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1 105214299 NHCBRCUYEZDDCQ-LJGNEGKFSA-N 421.409 3.395 30 50 HGEA O/C(=N/CCn1cnnc1C1CC1)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1 328607778 XBLHJHMTDYEAFS-ICSRJNTNSA-N 406.490 3.135 30 50 HGEA N#CCCCNC(=O)N1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952894203 QNSDOPVSHMZHMC-QGZVFWFLSA-N 411.359 3.395 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(S(=O)(=O)c2cccc(C)c2)C1 1857721451 PHGOIVWMZMWJFV-SFHVURJKSA-N 400.500 3.355 30 50 HGEA C#C[C@H]1C[C@H]1C(=O)N[C@@H]1C[C@H]1NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 2325872351 TXZNEOCDJCJVRY-AEAUEXCSSA-N 402.372 3.222 30 50 HGEA COC1=CC(=O)[C@]2(C)CC=CC[C@H]2[C@@H]1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C 17173240 JCPAETBFOQLXNO-DRXOMFRESA-N 422.543 3.182 30 50 HGEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)[C@H]1C=C[C@H]2C12CC2 105212236 VUCKIMOXUOPIOH-CZNWPVSFSA-N 403.394 3.386 30 50 HGEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCc1nc2ccccc2[nH]1 218605239 BVRJYIQIMHELJY-UHFFFAOYSA-N 401.495 3.441 30 50 HGEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21OCO[C@@]12COCO2 252695256 XFMPZUDTDPMMJQ-BDRSUSJSSA-N 402.487 3.141 30 50 HGEA biogenic CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1 2521720 XHNINWATVKCECV-RGVLZGJSSA-N 406.305 3.486 30 50 HGEA CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1 13123343 FYIVEXBQCOFYPR-FQEVSTJZSA-N 408.454 3.196 30 50 HGEA C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(c2ccccc2F)CC1 19867287 VDZODWPHQACWMC-IBGZPJMESA-N 400.494 3.125 30 50 HGEA O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccnn1C(F)F 2777520 HAVDSMZEOKSOFL-UHFFFAOYSA-N 407.249 3.471 30 50 HGEA C=CCC(O)(CC=C)[C@H](CCSC)NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 4691556 JVGCSTMBPROMBA-INIZCTEOSA-N 423.560 3.204 30 50 HGEA COC(=O)Cc1ccccc1C/N=C(/O)C1CCN(C(=O)COc2ccccc2)CC1 328589873 LVVHOGRKPXRLMW-UHFFFAOYSA-N 424.497 3.176 30 50 HGEA C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(O)c1)C1=C(CCCC1=O)N2 6459003 MDJKCNJQQVYUEL-INIZCTEOSA-N 411.483 3.327 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccnc1 19861609 CZOASWZPOQKEJC-QGZVFWFLSA-N 414.531 3.075 30 50 HGEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C 253500194 YVPGZUWNVLRAKT-YCDCWROISA-N 402.462 3.026 30 50 HGEA biogenic COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1 4310044 AWJAMEWIFGLPBB-AWNIVKPZSA-N 408.479 3.465 30 50 HGEA C=CCn1c(CN(C)Cc2ccc3c(c2)OCCO3)nnc1SC[C@H]1CCCO1 55284879 DVAOIPPDJHJTHO-QGZVFWFLSA-N 416.547 3.138 30 50 HGEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1187155 YMZMZTZNXWPCQT-OAHLLOKOSA-N 418.203 3.241 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc(Br)cc1)c1ccccc1 9015470 VZZBQZBOPJIVGU-KRWDZBQOSA-N 416.271 3.410 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9235923 FAMYCGQRBURGDI-LJQANCHMSA-N 424.409 3.346 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1ccc(F)c(Cl)c1 34864846 IHWQESJFYWKXOQ-MLGOLLRUSA-N 420.890 3.298 30 50 HGEA CCc1ccc(/N=C2/S[C@H](CC(=O)NC3CC3)C(=O)N2CCOC(C)C)cc1 1875259866 ICWIDWBYUCZDKO-QCLNCQLRSA-N 403.548 3.274 30 50 HGEA CN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 95393637 JLEXTZGYTDNZBY-INIZCTEOSA-N 417.874 3.341 30 50 HGEA COC(=O)c1cccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)c1 245226932 SSOHBSMLZMYBDC-ZOCXKQACSA-N 416.433 3.120 30 50 HGEA Cc1cc(N=c2[nH]c3c(cc2C#N)C(=O)CCC3)cc(N2CCN(C(C)C)CC2)c1 2325872694 JUYPRPNVHYZLDH-UHFFFAOYSA-N 403.530 3.477 30 50 HGEA C#CCCC1(CCNC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3C2=O)N=N1 2325893548 DFNJGBDUJGNHJN-OAQYLSRUSA-N 400.482 3.336 30 50 HGEA C#CCCC1(CCNC(=O)c2cnc(Oc3cncc(Br)c3)cn2)N=N1 2325900226 PVDHNBALBLITPP-UHFFFAOYSA-N 415.251 3.122 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1F 12467990 GANSNRWIWDDVPU-HXUWFJFHSA-N 419.412 3.403 30 50 HGEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O 13132734 AGVWNLBHZFOXNP-PTFSYIGCSA-N 422.510 3.352 30 50 HGEA Cc1cc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(C)c1Br 16193342 SPCGGGQAADSJSY-UHFFFAOYSA-N 422.235 3.217 30 50 HGEA N#Cc1ccc(-n2cc(C#N)c(NS(=O)(=O)c3cccc4ncccc34)n2)c(F)c1 170617383 KCEZJUNNMRMVIA-UHFFFAOYSA-N 418.413 3.104 30 50 HGEA N#Cc1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)sc2c(=O)[nH]c(O)nc12 4987692 NTDNEOPGDFRFIF-UHFFFAOYSA-N 401.513 3.439 30 50 HGEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1 6308977 IYTOFBCOALHZQK-NRFANRHFSA-N 423.465 3.485 30 50 HGEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccco3)NC2=O)cc1 722860 FKRYVMZWYJUJDV-BFTVFPACSA-N 400.460 3.019 30 50 HGEA Cc1cc(C)c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)s1 1875350341 JCPSJQUGJUWOGA-UHFFFAOYSA-N 413.318 3.047 30 50 HGEA CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Cl)ccc1OCC(=O)O 5064978 QCPBBABWAFSTCZ-LJQANCHMSA-N 416.886 3.323 30 50 HGEA COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@H](O)[C@@H]1CC[C@H](O)C#Cc1ccccc1F 64859068 JAQWSGFNEJJFEJ-UJNULRONSA-N 420.521 3.190 30 50 HGEA in-vitro CC(C)c1noc(CCCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)n1 218490715 ZBKIGYBVWQECQI-UHFFFAOYSA-N 409.515 3.461 30 50 HGEA CN1CCN(C(=O)c2cnc3[nH]c(O)nc3c2)c2cc(-c3ccc(C#N)s3)ccc21 2325723490 SUGNUXTTZQZAKG-UHFFFAOYSA-N 416.466 3.360 30 50 HGEA C=CCC(O)(CC=C)CNC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 14883112 KOAHEWALTKVQDW-OAQYLSRUSA-N 404.938 3.311 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 20029659 GNQUVDQWVHPFOY-NRFANRHFSA-N 408.498 3.452 30 50 HGEA C/C(O)=C1/C(=O)C(=O)N(CCCCCC(=O)O)[C@H]1c1ccc(Br)cc1 1772492313 WNPUDRYGEUZZBT-QZFKAFNDSA-N 410.264 3.379 30 50 HGEA C#CCCC1(CCC(=O)N(Cc2nc(O)c3ccccc3n2)C[C@@H]2CCCO2)N=N1 2325894633 DWHTZAIVLZESTF-INIZCTEOSA-N 407.474 3.199 30 50 HGEA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 1130798 ZMQPSXFWSPXLCC-OAQYLSRUSA-N 403.438 3.417 30 50 HGEA O=C(NOC(=O)c1ccccc1I)c1ccc(Cl)cc1 1220271 NYBNABDRBKDRDC-UHFFFAOYSA-N 401.587 3.446 30 50 HGEA CCN(CC)c1ccc(/C=N/N/C(N)=N/[N+](=O)[O-])c(OCc2ccc(Cl)cc2)c1 6205307 ZJUQZOIHJNWCAU-WSDLNYQXSA-N 418.885 3.195 30 50 HGEA COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)cc1 252327513 KZKKWYQBWMMMGH-GNYJVQHISA-N 416.433 3.120 30 50 HGEA COc1cc(C=O)ccc1OC(=O)c1cn(CCC#N)nc1-c1ccc([N+](=O)[O-])cc1 3372203 DUQVFNGNRRHUSF-UHFFFAOYSA-N 420.381 3.412 30 50 HGEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1 100562473 WKSVKTAXLOCMJC-ODJIBILLSA-N 407.382 3.004 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 4312257 ACMUHDOHKLSYBI-LAUBAEHRSA-N 423.465 3.461 30 50 HGEA C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1[N+](=O)[O-] 4688171 VXOUMAIGJXWXGB-UHFFFAOYSA-N 416.503 3.012 30 50 HGEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1 4718080 GAHULNJWPSALHB-MSYCTHLASA-N 419.477 3.489 30 50 HGEA C=CCOc1cccc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)c1 11767712 IUKQKZCOTCIGTF-INIZCTEOSA-N 420.556 3.144 30 50 HGEA N/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2cccc(Br)c2)C1=O 100512743 SPKHIEALBDGRFS-AWEZNQCLSA-N 404.289 3.461 30 50 HGEA Cc1ccc(CN(C(=O)CON=C(N)c2ccc(NC(C)(C)C)cn2)C2CC2)cc1 774777132 BALFRDPPUYSMRO-UHFFFAOYSA-N 409.534 3.429 30 50 HGEA C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 1443729 HEQYQJVMXKBFBI-LJQANCHMSA-N 421.453 3.134 30 50 HGEA CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 20028836 ZAENRDOLYZLTQA-QFIPXVFZSA-N 423.557 3.215 30 50 HGEA C#CCN(Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1)C1CCCCC1 20782204 FOWLVIOURJCKNA-OAQYLSRUSA-N 419.591 3.014 30 50 HGEA CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O 16361631 NWRRZYPLRGYUIW-SFHVURJKSA-N 413.455 3.218 30 50 HGEA C#CCCC1(CCNC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)N=N1 2325893533 CIZPVEGVMDGPOY-UHFFFAOYSA-N 402.501 3.244 30 50 HGEA C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(C)cc1 2508663 QZERWHQTKCRHDN-UHFFFAOYSA-N 419.514 3.296 30 50 HGEA COc1ccc(N/C(=N/C(=O)c2cccc(Cl)c2)Nc2nc(=O)cc(C)[nH]2)cc1 18179811 UAGLWWKGWNMJKN-UHFFFAOYSA-N 411.849 3.461 30 50 HGEA O=S(=O)(N/N=C/c1cc2c(cc1Br)OCO2)c1ccc(Cl)cc1 1212414 BAYLIHYWANRVCN-REZTVBANSA-N 417.668 3.144 30 50 HGEA CCCCCCCCn1c(NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 2337223 SMHBKKUVDJPZOQ-UHFFFAOYSA-N 413.522 3.405 30 50 HGEA COc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)cc1OC 32575645 OXOODINPWWEAML-NHDPSOOVSA-N 420.878 3.060 30 50 HGEA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1OC 4115142 LOQOASSEIOXXAY-OAQYLSRUSA-N 415.486 3.251 30 50 HGEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)NC1=O 13940950 WOOHUIMYZJQQAT-NACCWKTGSA-N 422.260 3.105 30 50 HGEA CC(C)c1nnc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)n1C 328608124 YBARRRVYEFOFJZ-HNAYVOBHSA-N 412.469 3.498 30 50 HGEA N#Cc1ccc(C(=O)N2CC[C@@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)[nH]1 952891573 ACZFSFSASRXUBU-GOSISDBHSA-N 419.338 3.422 30 50 HGEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccccc1 8915551 SXJJXHULBPVBNE-XEYRCQSKSA-N 422.531 3.026 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(F)cc1 17090271 RVGWJOXGNATDKJ-KHDYIWLOSA-N 415.461 3.390 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccccc1F)C2 14749964 SXXSMEFMUWTNQA-KRWDZBQOSA-N 414.550 3.044 30 50 HGEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cccc([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2C12CC2 245226548 BOJFYWGNTGZTQG-CYOFQFNDSA-N 403.394 3.386 30 50 HGEA COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC(C)=O 1061501 UFKJJGWTNYHADY-YDZHTSKRSA-N 409.442 3.178 30 50 HGEA COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)C#Cc1ccccc1 12714192 QYWXOMZBDOIARL-HSZRJFAPSA-N 416.565 3.393 30 50 HGEA CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1 20019532 FPHNUPHAQKHGJL-LJQANCHMSA-N 410.562 3.114 30 50 HGEA C=CCN(CC=C)C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(CCC(C)C)C1=O 299769941 YJNSLNVIDNYPPO-XMMPIXPASA-N 412.530 3.329 30 50 HGEA C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O 1129236 QKFPBJAYFNLVGR-MDWZMJQESA-N 412.261 3.223 30 50 HGEA CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1 20028872 YOFAULBFRAUSAG-JOCHJYFZSA-N 410.514 3.301 30 50 HGEA CC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 225122125 GXDMVUXXQWPASS-YOYHNUPZSA-N 411.370 3.373 30 50 HGEA CSCC[C@@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc(-c2ccccn2)no1 824896130 DAMKRMSSOLKETR-WCRPCQDQSA-N 422.466 3.201 30 50 HGEA CC(C)c1ccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 1875350661 WENOKRCSCYYZMH-UHFFFAOYSA-N 421.316 3.492 30 50 HGEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 6819722 ZLRPQCWWQXEKOF-HKUYNNGSSA-N 405.450 3.486 30 50 HGEA C=CCC(O)(CC=C)[C@@H](CCSC)NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 4691557 JVGCSTMBPROMBA-MRXNPFEDSA-N 423.560 3.204 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1 4889268 UEARQICLCOIRMO-QGZVFWFLSA-N 416.271 3.328 30 50 HGEA C=CCn1c(=O)c(CNC2CCN(C(=O)OCC)CC2)cc2cc3c(cc21)CCC3 12278852 SITQOGCSPGHRBM-UHFFFAOYSA-N 409.530 3.387 30 50 HGEA O=C(O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccc(F)cc2)S1 100445705 YLXRXBASOYSAAM-YGCDDZCOSA-N 402.403 3.161 30 50 HGEA O=C(O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccc(F)cc2)S1 100445707 YLXRXBASOYSAAM-QQMHEVNUSA-N 402.403 3.161 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 1857734493 UDWKYRMXCQLSAG-IBGZPJMESA-N 400.500 3.188 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1 104300691 TTXFRXHXLOPRKT-HTMZEBDZSA-N 421.384 3.381 30 50 HGEA C#CCCCCCC(=O)N1C[C@@H](NC(=O)[C@@H](O)c2ccc3ccccc3c2)[C@H](C)C1 2325872312 RGPQNLGJHONONS-XANCMCCPSA-N 406.526 3.420 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1cccs1 5043446 ULLLSSZDFAHZGS-IBGZPJMESA-N 412.511 3.049 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 244788055 QIKAXQVLNLCFNZ-UGKMDEAVSA-N 403.394 3.242 30 50 HGEA aggregator COc1ccc2[nH]c3c(=O)n(N=C/C(C)=C/c4ccc5c(c4)OCO5)c(O)nc3c2c1 253532938 DYRPQLOATZOTCS-SRTSRGPWSA-N 418.409 3.258 30 50 HGEA C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1 12343849 WQZZRXBGGFTRDU-JLHYYAGUSA-N 421.203 3.450 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccc(F)cc3)[C@H](CCO)C2)cc1 39442509 TZJJEOZLNGQEHO-XMMPIXPASA-N 410.533 3.017 30 50 HGEA CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)CC1 170007378 WRRGTPUNDYSFGO-UHFFFAOYSA-N 420.334 3.178 30 50 HGEA C=CCC1(CC=C)CCCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1F 55041957 SVQNMKSVHCKTPV-NRFANRHFSA-N 413.537 3.420 30 50 HGEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N3CCCCCC3)nc2c1=O 72439910 UYVVWZSMVUXIFQ-UHFFFAOYSA-N 406.486 3.374 30 50 HGEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCc1nc(-c2ccco2)no1 218461061 WMQRTKJBFNWSIK-UHFFFAOYSA-N 419.466 3.208 30 50 HGEA CC1=CC(=NOC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 252678868 GXDMVUXXQWPASS-BMEPFDOTSA-N 411.370 3.373 30 50 HGEA CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C#N)c3ccccc3n2)c1 809078758 SAINNTIUYJYINW-UHFFFAOYSA-N 414.874 3.262 30 50 HGEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2)C1=S 4686227 ANYWALFZRWEXTI-HXUWFJFHSA-N 423.538 3.250 30 50 HGEA N#Cc1ccc(C(=O)N2CC[C@@](c3nc(-c4cccc(F)c4)no3)(C(F)(F)F)C2)[nH]1 952892457 HGKBJJXYKHZTOF-GOSISDBHSA-N 419.338 3.422 30 50 HGEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)c1 952973695 YGAATAWQHDSYPB-UHFFFAOYSA-N 406.530 3.147 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccccn1 2265867 QIGFZMZNRLEUDZ-UHFFFAOYSA-N 411.487 3.274 30 50 HGEA CC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@@]1(NC(=O)C1CCCCC1)C(F)(F)F 2871596 SXRQZFLYANIFBP-LJQANCHMSA-N 412.408 3.482 30 50 HGEA C#CCCC1(CCC(=O)N[C@H]2CCC3(C[C@@H]2OCc2ccccc2)OCCO3)N=N1 1775994750 ARLPHMAPHMVVLE-PMACEKPBSA-N 411.502 3.339 30 50 HGEA CCOC(=O)[C@]1(CCOC)CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 12759678 MYRMURKSJLYNEI-DEOSSOPVSA-N 407.514 3.058 30 50 HGEA CN(Cc1ccccc1)C1(CNC(=O)C2=CC(=O)CC(C)(C)O2)Cc2ccccc2C1 14956904 VAMNQHIPGUZALC-UHFFFAOYSA-N 418.537 3.424 30 50 HGEA Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CCCC3(C#N)CCOCC3)C2)cc1 225627798 JWWCTVGGBJGLQW-HXUWFJFHSA-N 419.591 3.086 30 50 HGEA CCOC(=O)c1sc(NC(=O)c2cc3cc(OC)ccc3oc2=O)c(C#N)c1C 938126 JOOWPTUZEOQILL-UHFFFAOYSA-N 412.423 3.472 30 50 HGEA CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 4213357 YRFXGQHBPBMFHW-SBTZIJSASA-N 418.505 3.494 30 50 HGEA biogenic,in-man Cc1ccc(S(=O)(=O)/N=C2\C=C(Cl)C(=O)C(NC(=O)c3ccccc3)=C2)cc1 6706770 RYHOTFABVNSGJI-HZHRSRAPSA-N 414.870 3.144 30 50 HGEA Cc1c(CN2CCC3(CC2)CN(CCOc2ccccc2)C(=O)O3)cc(C#N)n1C 72463768 LTOXSHJEBNKERS-UHFFFAOYSA-N 408.502 3.071 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 634135 UINNXWIGFDRZCF-HXUWFJFHSA-N 420.421 3.470 30 50 HGEA N#Cc1ccccc1NC(=O)CSCCSCC(=O)Nc1ccccc1C#N 2143991 QIJKUOXNVQLGSA-UHFFFAOYSA-N 410.524 3.474 30 50 HGEA COc1cc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc(OC)c1O 32577579 NHJAZQLKWLOAPI-LSCVHKIXSA-N 405.259 3.029 30 50 HGEA O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21 3998460 RCWSDZMUAZLICT-UHFFFAOYSA-N 404.447 3.368 30 50 HGEA COc1ccc(C/C(N)=N/OC(=O)COc2ccc(Br)c(C)c2)cc1 5092609 NBXRCXHVYYZJML-UHFFFAOYSA-N 407.264 3.203 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@@H]1C[C@@H]31 239433931 YTLXKLVBJVXWPN-BUJXUYPKSA-N 403.394 3.242 30 50 HGEA N#Cc1nccc(N2CC[C@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)n1 952894572 RTOFFEOLVLFEQK-KRWDZBQOSA-N 404.327 3.248 30 50 HGEA C#CCCC1(CCNC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)N=N1 2325893520 BNXHYXWQMRXAJM-UHFFFAOYSA-N 414.465 3.221 30 50 HGEA C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccnc1 8471713 QUSSKBDGXHZTJL-ZDUSSCGKSA-N 409.471 3.374 30 50 HGEA C#Cc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)NCCOC)CC2)cc1 12387677 OXKLABQJUDXGCZ-UHFFFAOYSA-N 422.525 3.096 30 50 HGEA Cc1cc(C)nc(/N=C(\N)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19921326 WECRAELOTDVYDK-UHFFFAOYSA-N 400.530 3.447 30 50 HGEA COc1ccc(C(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccccc3)c2)cc1 657813 NQLTYTIGSNRAGT-PXLXIMEGSA-N 410.451 3.227 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OC)c1O 1176902 FFWWJQMYHJNJDX-GXDHUFHOSA-N 412.442 3.100 30 50 HGEA C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)COc2ccccc2)c1 17093608 DFCRKPZAKIIEHU-ULJHMMPZSA-N 423.494 3.407 30 50 HGEA C#CCOc1ccc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc1OC 16182921 HAUFULDYVFJGCR-APSNUPSMSA-N 417.248 3.475 30 50 HGEA COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1F 8830304 DWEHQOULYWLDKU-DNTJNYDQSA-N 412.284 3.343 30 50 HGEA aggregator C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(OC)c(OC)c3)CC2)C1=O 12204833 RQSKXKVNZBGAQN-HSZRJFAPSA-N 415.534 3.193 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1 18032217 JWKQMOMNGNJFCY-JLTOFOAXSA-N 408.454 3.020 30 50 HGEA Cc1ccc(S(=O)(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCc3ccccc32)cc1 18126335 GHDQJIHWOUHCRK-UHFFFAOYSA-N 421.526 3.431 30 50 HGEA CC1=C(C(=O)N2CCOCC2)[C@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1 20028814 BHQJPCODQMBNIM-HXUWFJFHSA-N 404.869 3.306 30 50 HGEA COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1O 100084617 ZIKSLMBISIHCGH-VFNWGFHPSA-N 413.470 3.091 30 50 HGEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O 1062127 JBUCGVAQTAPMLB-ATVHPVEESA-N 424.428 3.451 30 50 HGEA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 11761819 KQGDEMFNNVZFCL-XMMPIXPASA-N 413.514 3.361 30 50 HGEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCCc1c[nH]c3ccccc13)C2 14749906 LGGJEZUMQCCZLX-IBGZPJMESA-N 417.557 3.476 30 50 HGEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)Cn1cc(NC(=O)Cc2ccccc2OC)cn1 209434615 BVICBWUKSIRYPL-PXNSSMCTSA-N 408.502 3.195 30 50 HGEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2cnc(C)n2-c2ccccc2)cn1 328608298 YOQGRSCYKUGNQH-LEWJYISDSA-N 409.490 3.258 30 50 HGEA CNC(=O)c1cccc(C(=O)N2CCN(C)c3ccc(-c4ccc(C#N)s4)cc32)n1 2325723489 RSTUWMHUUIQINQ-UHFFFAOYSA-N 417.494 3.138 30 50 HGEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19770286 GNJUHFNZQKFFBT-VFNWGFHPSA-N 411.454 3.105 30 50 HGEA C#CCCC1(CCNC(=O)[C@@H](C)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)N=N1 1875381811 IJNWNMSONKWWDE-OAHLLOKOSA-N 407.470 3.439 30 50 HGEA C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(C)c1 998579 HGZMKCKNXRLBMS-UHFFFAOYSA-N 419.514 3.296 30 50 HGEA CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 8580972 ZMQPSXFWSPXLCC-NRFANRHFSA-N 403.438 3.417 30 50 HGEA O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 19818564 FIGGADXWTXYOOR-MRXNPFEDSA-N 416.227 3.112 30 50 HGEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)[C@H]1C=C[C@H]2C1 101021248 HBSYAYFTTRXTEB-PYTCLURRSA-N 417.421 3.315 30 50 HGEA CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)[C@H](C#N)c1nc2ccccc2o1 750689375 LUOJZXLKFRPPKT-LPHOPBHVSA-N 404.401 3.372 30 50 HGEA CNC(=O)C[C@H]1S/C(=N/c2ccccc2OC)N(Cc2ccc(F)c(F)c2)C1=O 1875256105 NOOZSLJQEVYZRF-OCLJWFPGSA-N 419.453 3.241 30 50 HGEA C#CCCC1(CCC(=O)Nc2cc(C(F)(F)F)ccc2NS(C)(=O)=O)N=N1 2325894807 QKWUGUMDPIQBJO-UHFFFAOYSA-N 402.398 3.371 30 50 HGEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1082016 NNGAAJKUIHBCSP-OXQOHEQNSA-N 412.442 3.285 30 50 HGEA biogenic COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)cc1 6669736 GELKKSQEFXFNDH-UHFFFAOYSA-N 406.417 3.323 30 50 HGEA N/C(=N\OC(=O)COc1ccc2ccccc2c1Br)c1ccncc1 13496962 ZTJBRHAJQYFTPE-UHFFFAOYSA-N 400.232 3.240 30 50 HGEA N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCCC[C@@H]1[C@@H]1CCCC[C@@H]1O 225519972 XDDDSUSLMDGNRB-HBMCJLEFSA-N 407.518 3.088 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl 2775306 VQKJUBNVBBGHMB-SFHVURJKSA-N 420.849 3.406 30 50 HGEA COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1OC 9409747 JMWVTYGHSYDLNT-UHFFFAOYSA-N 424.482 3.254 30 50 HGEA COc1cc(C#N)cc(I)c1OC(=O)c1cccc([N+](=O)[O-])c1 16195107 BUTSWZRZPLCVAO-UHFFFAOYSA-N 424.150 3.299 30 50 HGEA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CCCCN1Cc1cc(C#CCO)cs1 12224678 DTGQMDOSLCBYNG-QFIPXVFZSA-N 420.538 3.271 30 50 HGEA CN(C[C@@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)C1=CC(=O)CC(C)(C)O1 15079498 YHWNGSHYIIXCRC-SFHVURJKSA-N 402.510 3.191 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C 922167 VPVGJIIWVPGIPO-FQEVSTJZSA-N 412.461 3.283 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCc1cccs1)C2 14731903 JUBKCEBOFZXEEN-INIZCTEOSA-N 416.616 3.009 30 50 HGEA CCC1(CC)CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 170600919 GHPLMNYFECLGOK-UHFFFAOYSA-N 417.575 3.388 30 50 HGEA O=[N+]([O-])c1ccc(Sc2nc[nH]n2)c(C(O)=NN=C(O)c2ccccc2F)c1 328590012 VOVZRLRVAPJQSL-UHFFFAOYSA-N 402.367 3.228 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1 1857722893 RXYKVQXEQDEOBR-SFHVURJKSA-N 417.469 3.079 30 50 HGEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1OC 4915344 PTUSYTRQFXPLCY-HOTGVXAUSA-N 421.449 3.437 30 50 HGEA Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2ccc(I)cc2)c1 6797266 TVTCYDYQUCTODJ-UHFFFAOYSA-N 424.238 3.151 30 50 HGEA CC#CCN(Cc1ccco1)C(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1 14882022 FDOFLCWCKLIZRY-UHFFFAOYSA-N 422.510 3.259 30 50 HGEA CCC(=O)/N=C1\NC(=O)/C(=C/c2cn(C(=O)CC)nc2-c2ccc(F)cc2)S1 5485853 PJNDZKQODBOPBR-ZROIWOOFSA-N 400.435 3.236 30 50 HGEA C=CCn1c(=O)c(CN2CCC(N3CCN(CC)CC3)CC2)cc2cc(C)ccc21 96402910 NHYCMKSBJAGRFL-UHFFFAOYSA-N 408.590 3.098 30 50 HGEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)[C@H]1C=C[C@H]2C12CC2 105212241 VUCKIMOXUOPIOH-CYOFQFNDSA-N 403.394 3.386 30 50 HGEA COc1ccccc1N(CCC#N)C(=O)[C@@H](C)N1CCc2[nH]nc(C(F)(F)F)c2C1 2325726058 FGDRZWQIOPGUCJ-CYBMUJFWSA-N 421.423 3.131 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1 9302122 INVFYYRGOAWFQS-HNNXBMFYSA-N 406.232 3.267 30 50 HGEA C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)CC1 299774270 FQVMEFSGFLCBRX-LJQANCHMSA-N 409.534 3.004 30 50 HGEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3ccncc3)ccc2O1 238900230 IBJSSLZMMNXSDI-IQVOZAENSA-N 420.465 3.162 30 50 HGEA C#CCN(C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(C2CC2)C1=O)C1CCCCC1 14956942 YMEQZZDWSZXNAL-VWLOTQADSA-N 406.526 3.339 30 50 HGEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1nc2ccc(F)cc2s1 170596432 QGJBAPVVFHQNOB-HNNXBMFYSA-N 423.517 3.452 30 50 HGEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1187200 WCZGAIFWJYPTRW-GOSISDBHSA-N 410.382 3.261 30 50 HGEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H](C#N)C3)nc2c1=O 72431676 AHCQHKGGLANPHZ-OAHLLOKOSA-N 421.888 3.378 30 50 HGEA COCCOc1ccc2c(c1)CCOC21CCN(C(=O)c2ccccc2C#N)CC1 1857685612 ZSXWXTZPXMYFNN-UHFFFAOYSA-N 406.482 3.288 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 6309427 HVOLCKSBNPGXAP-GOSISDBHSA-N 414.389 3.267 30 50 HGEA C[C@@]1(C#N)CCCN(C(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1 1857527408 DRELQMUUMGOFSV-QAPCUYQASA-N 410.396 3.026 30 50 HGEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1082002 KOGOULSZJIEAKJ-OXQOHEQNSA-N 412.442 3.285 30 50 HGEA biogenic CO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]32C)O1 71770542 RZXSSIOLRGVQEQ-QZYRMFHNSA-N 418.530 3.164 30 50 HGEA CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)[C@H](C#N)c1nc2ccccc2o1 750689376 LUOJZXLKFRPPKT-QFBILLFUSA-N 404.401 3.372 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(CC(=O)N2CCc3ccccc32)C1 1875250317 OJNVUKZFCATLKF-IBGZPJMESA-N 405.498 3.247 30 50 HGEA CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C 257357196 MPUBWHQLXGUYMK-PHQLMMFBSA-N 418.505 3.496 30 50 HGEA C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1)S(C)(=O)=O 2877155 SSGNHQWXJTUVOK-UHFFFAOYSA-N 422.890 3.331 30 50 HGEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N(C)CCC#N)C[C@H]1C)C2=O 826711411 VPMNPLBSOJIJCG-GIPWTMENSA-N 404.850 3.009 30 50 HGEA biogenic CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C 257359128 YOLRNVJDBSRWRR-QRGDOYADSA-N 418.505 3.496 30 50 HGEA CO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 257358169 RZXSSIOLRGVQEQ-IOWUDHOTSA-N 418.530 3.164 30 50 HGEA C#CCCC1(CCNC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)N=N1 2325893515 AVRPJSHEDDZWJV-UHFFFAOYSA-N 417.391 3.255 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCN(CC3CCCCC3)[C@H](CCO)C2)s1 39551627 LFXZERMXTQVGBM-HXUWFJFHSA-N 404.620 3.319 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9350540 MPIPCOUNYCBNBQ-IEBWSBKVSA-N 408.410 3.352 30 50 HGEA C=CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)NCc2ccc(Cl)s2)c1=O 12158249 PZZYYZPNVQFJSS-GFCCVEGCSA-N 407.923 3.380 30 50 HGEA COc1cc(C=O)ccc1OC(=O)c1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1 3372219 KHLBGDKAWNIMHP-UHFFFAOYSA-N 420.381 3.412 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 18068496 WRKZAZVWAIIFGB-IEBWSBKVSA-N 408.410 3.352 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 20029045 SSZPPJHOBCENFV-OEPMTFCVSA-N 415.461 3.392 30 50 HGEA N/C(=N/c1ccccc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 100313878 VREODRWFXYUFJV-AWEZNQCLSA-N 404.289 3.461 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 19955867 UKOSKPGXVMBPLA-OAQYLSRUSA-N 424.497 3.234 30 50 HGEA Cc1cc(Cl)ccc1OCCN1CCN(Cc2cc(C#CCO)cs2)CC1 828644681 ZALHBXNGTBBUPU-UHFFFAOYSA-N 404.963 3.250 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 104315397 QIKAXQVLNLCFNZ-SALFKGGRSA-N 403.394 3.242 30 50 HGEA CCC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 253498778 VGZRXZORRFZAKE-BUHXUIQMSA-N 416.489 3.416 30 50 HGEA biogenic Cc1ccccc1-c1nn(-c2ccccc2)cc1/C=N/N=c1nc2[nH][nH]cc-2c(O)n1 1875256852 PDQGUQWTDOYZQL-FOKLQQMPSA-N 410.441 3.039 30 50 HGEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1060978 GNGCDPGTRIVYCN-UHFFFAOYSA-N 401.444 3.210 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 19928155 IDXFERJWLGNKSK-HXUWFJFHSA-N 412.461 3.364 30 50 HGEA COc1cccc(-n2cc(CN(C)C(=O)c3ccc(C#CC(C)(C)O)cc3)cn2)c1 952967802 NTHVCZQXGQYJIT-UHFFFAOYSA-N 403.482 3.276 30 50 HGEA O=C(C[C@H]1S/C(=N\c2ccccc2F)N(C2CCC2)C1=O)NCC(F)(F)F 1875265371 WARGXVDWFLWXKG-OETDOYICSA-N 403.401 3.378 30 50 HGEA C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)C(F)(F)F)c1 17082622 JVHLVPIENGOUFS-YVNNLAQVSA-N 403.357 3.029 30 50 HGEA COc1nccnc1NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1 100296414 XYLRUZBDECRYJA-VAWYXSNFSA-N 410.455 3.095 30 50 HGEA C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)N=N1 2325893594 HVQLGNJVWIKZIG-UHFFFAOYSA-N 414.462 3.322 30 50 HGEA C=CCc1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c(OC)c1 22146992 VGJASSXDQCLXBY-OAQYLSRUSA-N 400.494 3.125 30 50 HGEA CO[C@H]1O[C@]23CCC4=CC(=O)CC[C@@]41[C@@H]2CC[C@@]1(C)[C@@H]3CC[C@H]1C(=O)COC(C)=O 257349024 KYCSMXZCYIJRPH-FUSUFLOUSA-N 416.514 3.372 30 50 HGEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C 257359172 YVPGZUWNVLRAKT-HUXFJSSSSA-N 402.462 3.026 30 50 HGEA N#Cc1ccc(C(=O)NCC(=O)N[C@H]2CCCc3ccc(Br)cc32)cc1 2325850277 SKWMHRDJJBCOKZ-SFHVURJKSA-N 412.287 3.244 30 50 HGEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@H]1COc2ccccc2O1 218539208 FPRCMJZICJTAGF-HNNXBMFYSA-N 405.479 3.162 30 50 HGEA Cc1ncsc1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1 328604903 LSUYACAWFNOJND-SCLBCKFNSA-N 413.478 3.301 30 50 HGEA Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CCCC3(C#N)CCOCC3)C2)cc1 225627831 JWWCTVGGBJGLQW-FQEVSTJZSA-N 419.591 3.086 30 50 HGEA N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CCC2 14500188 ZNBYPKOHSVUWJF-UHFFFAOYSA-N 415.540 3.148 30 50 HGEA CCCCCCCCCCOCCOCCOCCOCCOCCOCCO 58631420 GLGQRQQFWLTGES-UHFFFAOYSA-N 422.603 3.219 30 50 HGEA in-vitro COc1cc(NC(=O)[C@@H]2CCN(c3ccc(C#N)cc3F)C2)ccc1N1CCOC1=O 1875256524 QJCHYXFBRVYQAR-OAHLLOKOSA-N 424.432 3.128 30 50 HGEA COc1ccc2[nH]c3c(=O)n(N=CC(C)=Cc4ccc5c(c4)OCO5)c(O)nc3c2c1 2049286253 DYRPQLOATZOTCS-UHFFFAOYSA-N 418.409 3.258 30 50 HGEA C#CCCC1(CCNC(=O)CCC(=O)Nc2nnc(C3CCCCC3)s2)N=N1 2325893730 XFNBWKSEUQKHGO-UHFFFAOYSA-N 402.524 3.386 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1ccc(Cl)cc1 20587353 MZLRSFBNYSKEPU-CJNGLKHVSA-N 402.900 3.159 30 50 HGEA Cn1nccc1[C@@H](O)C1CCN(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1 1215474727 FHRSJVITIPKMEK-KRWDZBQOSA-N 407.396 3.288 30 50 HGEA COC(=O)Nc1ccc(NC(=O)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1F 170614696 SZXJQTOSPZYOSI-XBXARRHUSA-N 402.378 3.242 30 50 HGEA Cn1c(Oc2ccccc2N=Cc2ccc(Br)cc2)cc(=O)n(C)c1=O 252607643 HDJMGAIUFQSDDC-UHFFFAOYSA-N 414.259 3.389 30 50 HGEA COc1ccccc1N(CCC#N)C(=O)[C@H](C)N1CCc2[nH]nc(C(F)(F)F)c2C1 2325726059 FGDRZWQIOPGUCJ-ZDUSSCGKSA-N 421.423 3.131 30 50 HGEA C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 11782841 AUXLVLDXMIEVTM-RUZDIDTESA-N 419.525 3.402 30 50 HGEA COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 6819727 ZLRPQCWWQXEKOF-PKOBYXMFSA-N 405.450 3.486 30 50 HGEA COc1cc(/C=N/CC/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 100256233 HEQNQXVXIUAFGN-RNIAWFEPSA-N 416.474 3.276 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC 2894514 IVSNSEJXEMRMGK-FQEVSTJZSA-N 415.486 3.251 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 13548065 QKPHFEANDPSSJI-FQEVSTJZSA-N 423.469 3.433 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 19939176 WUQOHPHWAZFJCE-LJQANCHMSA-N 414.889 3.489 30 50 HGEA C=CCC(C)(C)CCN=c1cc[nH]cc1S(=O)(=O)N1CC[C@H]([C@@H]2CCCO2)C1 1875342714 DPEPBNDNSDSYMN-HKUYNNGSSA-N 407.580 3.097 30 50 HGEA Cc1c(/C(O)=N/[C@H]2CCCN(CC(F)(F)F)C2)nnn1-c1cccc2cnccc12 328591810 NYUIPCPBBBCVBS-HNNXBMFYSA-N 418.423 3.455 30 50 HGEA S[C@H](COCc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22146858 CTCIGFHMLGKYCR-FQEVSTJZSA-N 400.544 3.048 30 50 HGEA CCC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C 253498779 VGZRXZORRFZAKE-XAEOGASESA-N 416.489 3.416 30 50 HGEA biogenic C#CCCC1(CCC(=O)N(Cc2ccc3c(c2)CCO3)C2CCN(C(C)=O)CC2)N=N1 2325894591 BAGKUDLKYCVIOS-UHFFFAOYSA-N 422.529 3.317 30 50 HGEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1ccc(C(F)(F)F)cc1)C2 14534311 ALGKUZDOFIQPIL-MRXNPFEDSA-N 406.452 3.437 30 50 HGEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1 15063466 IKEVEFGWVMEZLI-HXUWFJFHSA-N 417.500 3.169 30 50 HGEA C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 2947387 ATWQYKBEHOUCDZ-SFQUDFHCSA-N 424.840 3.417 30 50 HGEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCSCC3)nc2c1=O 72418633 YQFDJJVESDJVIY-UHFFFAOYSA-N 414.918 3.191 30 50 HGEA O=C1C[C@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21 252427780 FXLNDTHFEDSOJP-BVYCBKJFSA-N 404.445 3.414 30 50 HGEA C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1nnc(O)c2ccccc12 952962074 ZTVLNTUNJIDRBN-UHFFFAOYSA-N 417.874 3.422 30 50 HGEA C#Cc1ccc([C@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)n2nnnc2C)cc1 2325829791 SIBFUDKNWZOXLC-YADHBBJMSA-N 403.461 3.249 30 50 HGEA CCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(C)cc3)NC2=O)cc1 13425454 PSSKJPBMZWQZNC-ATVHPVEESA-N 402.497 3.343 30 50 HGEA C#CCCC1(CCC(=O)N[C@H](C)c2ccc(N3C[C@H](C)CS3(=O)=O)cc2)N=N1 1875381967 MKXSJSFCMJHSOG-JKSUJKDBSA-N 402.520 3.005 30 50 HGEA COc1ccccc1/N=C(\O)Nc1ccnn1C1CCN(C(=O)c2ccccn2)CC1 11841236 KPXOUBZDVHLKKD-UHFFFAOYSA-N 420.473 3.422 30 50 HGEA N#CC1(NC(=O)c2ccc(Oc3ccc(Br)cc3)nc2)CCOCC1 170627267 ZDQMEKMKFVYOCU-UHFFFAOYSA-N 402.248 3.439 30 50 HGEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc2c(c1)OCO2 4736415 BIABYJHETHJFDH-UHFFFAOYSA-N 401.473 3.047 30 50 HGEA O=C(O)C[C@@H]1SC(N/N=C/c2ccccc2OCc2ccccc2Cl)=NC1=O 7003309 JFFFFETYUCHFHU-CTJICSLTSA-N 417.874 3.315 30 50 HGEA O=[N+]([O-])c1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccccc3)o2)cc1 17082156 GLSOZNGKOPCLTF-UNOMPAQXSA-N 401.400 3.079 30 50 HGEA O=S1(=O)OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 97978667 AAPVQEMYVNZIOO-DDYGQXQVSA-N 422.928 3.356 30 50 HGEA C#CCN1CCC[C@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)C1 1465554592 NYIGYVYNMAPCCW-SFHVURJKSA-N 411.893 3.206 30 50 HGEA C#Cc1ccc(C(=O)N2C[C@H](F)[C@H](NC(=O)[C@H]3CC[C@@H](CCCCC)O3)C2)cc1 2325872483 ZTLRYDWOLGLBER-PLACYPQZSA-N 400.494 3.075 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)o1 1154108 HGSIMVBZEGOQMS-INIZCTEOSA-N 406.354 3.069 30 50 HGEA C=CCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21 100627522 MSNYKNAWXSBMNC-MRXNPFEDSA-N 413.481 3.114 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@@H]1C[C@@H]31 245312920 YTLXKLVBJVXWPN-ZEXYREEGSA-N 403.394 3.242 30 50 HGEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)C3=CC[C@]21C 257357544 OTBHQPRZABRZMT-QRGDOYADSA-N 416.489 3.272 30 50 HGEA C=CCNc1cc(N2CCN(C(=O)c3cccc(C)c3OC)CC2)ccc1[N+](=O)[O-] 4740985 ACTBMGXVTAAEOS-UHFFFAOYSA-N 410.474 3.472 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)Cc1ccccc1)C2 14744100 YNIYNTFELCTQFG-IBGZPJMESA-N 410.587 3.247 30 50 HGEA Cc1nn(-c2ccccc2F)c(C)c1[C@H]1COCCN1C(=O)NCC1(CC#N)CC1 431213055 YAQHIBCAHFZGBR-LJQANCHMSA-N 411.481 3.405 30 50 HGEA O=c1c(/C=N/N2CCOCC2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 695569 MFGMWWBTHBAGHA-HYARGMPZSA-N 405.483 3.108 30 50 HGEA NC(=S)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1 4282953 AGPJGNXSFVHEMG-ZTXDFWGGSA-N 404.289 3.235 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 17145980 PEKLZXPOPAPIRN-IBGZPJMESA-N 409.442 3.043 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 19582243 NSPTUKXBJWRFEB-LJQANCHMSA-N 400.425 3.495 30 50 HGEA C=CCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc12 170596728 IKWJPCGPRSHDAJ-UHFFFAOYSA-N 408.439 3.392 30 50 HGEA N#Cc1ccc(CN2CC[C@@H](O)[C@]3(CCCN(C(=O)c4ccc(F)cc4)C3)C2)cc1 1857704526 WAKFLGQUPJUVDP-ISKFKSNPSA-N 407.489 3.187 30 50 HGEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]21C 257359129 YOLRNVJDBSRWRR-ZBWDLRKKSA-N 418.505 3.496 30 50 HGEA COc1ccc(/C(N)=N/OC(=O)COc2cc(C)c(Br)c(C)c2)cc1 4845504 RSGWDWDTXGJUKC-UHFFFAOYSA-N 407.264 3.317 30 50 HGEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3csc(C(C)=O)c3)CC2)C1=O 12052111 BUESULCZYXPECJ-NRFANRHFSA-N 417.531 3.080 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(F)c1 239121088 JHGUVNYGDVKRSI-JLBUNGTFSA-N 415.461 3.390 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1ccc(F)cc1 8914059 ONDIYYUARWZQFQ-IBGZPJMESA-N 406.417 3.086 30 50 HGEA Cc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)cc1Cl 4987745 MMGZKHWKVJVPPD-UHFFFAOYSA-N 406.876 3.255 30 50 HGEA COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccnc2)cc1OC 9016054 UWJKVRCAZMIDFY-VFNWGFHPSA-N 403.442 3.106 30 50 HGEA C=CCn1cc(CN2CCC3(CC2)CN(CCOc2ccccc2)C(=O)O3)c(C)n1 72475077 ASHRNHQPBWMASV-UHFFFAOYSA-N 410.518 3.243 30 50 HGEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccccc1C(F)(F)F 170596377 HDOSYAIZTQHEGO-HNNXBMFYSA-N 423.460 3.472 30 50 HGEA Cc1ccc([C@@H](C)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 1875265046 NRGUXWNDLWASBM-GFCCVEGCSA-N 407.289 3.238 30 50 HGEA COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccnc2)cc1OC 9016056 UWJKVRCAZMIDFY-QVKFZJNVSA-N 403.442 3.106 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1ccc(Cl)cc1F 15306090 DRXWYFJXPPFMLP-WFASDCNBSA-N 420.890 3.298 30 50 HGEA Cc1cc(Br)ccc1OCC(=O)O/N=C(\N)Cc1ccc([N+](=O)[O-])cc1 16193240 YMCGGDBNGROTKP-UHFFFAOYSA-N 422.235 3.103 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC 18045229 XDAOGJSWUKDEDK-NRFANRHFSA-N 424.497 3.152 30 50 HGEA C#CCN(Cc1ccco1)Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1 19838382 PSHJKKBWXINYPU-UHFFFAOYSA-N 411.527 3.148 30 50 HGEA C=C(C)CN1CCN(c2cc(C)nc3cc(-c4ccc(OC)c(OC)c4)nn23)CC1 21790413 BUGBYLKCELPLHW-UHFFFAOYSA-N 407.518 3.420 30 50 HGEA N=C(O)c1c[nH]nc1[C@@H]1CCCN(C(O)=Nc2ccc(OCC(F)(F)F)nc2)C1 328606514 RWJQIHQMSJTXIB-SNVBAGLBSA-N 412.372 3.054 30 50 HGEA CCOc1ccc2nc(N3C[C@@H](C(=O)NCc4ccc(C#N)cc4)CC3=O)sc2c1 1857727845 CCLWHOBDMYIXLP-INIZCTEOSA-N 420.494 3.236 30 50 HGEA O=S(=O)(/N=C(/NNC(=S)Nc1ccccc1)c1ccccc1)c1ccccc1 6198853 AQADCZRXLQYACU-UHFFFAOYSA-N 410.524 3.313 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 19884826 VPHXNKREYYLFFS-SFHVURJKSA-N 400.500 3.287 30 50 HGEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CN[C@@H](CC(C)C)C(N)=O 59314256 FCRVKIZBLTUZJM-KRWDZBQOSA-N 421.925 3.373 30 50 HGEA C#CCCC1(CCC(=O)NC[C@@H]2CCCC3(CN(C(=O)OC(C)(C)C)C3)O2)N=N1 2325894962 BPGUNIYKJKPQRV-INIZCTEOSA-N 404.511 3.017 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 20029085 HMMWGANUGLDPOE-BKGUAONASA-N 403.500 3.314 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)s1 22925762 ZEYSAMKAOROWNM-SFHVURJKSA-N 404.601 3.001 30 50 HGEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnn3C)CC(=O)O4)C2=O)cc1 217631819 MDZYKXQSNWTABU-YLRSXTQRSA-N 402.406 3.486 30 50 HGEA biogenic C=CCN(C(=O)c1cc2c(-c3ccccc3)nn(C)c2s1)[C@H]1CCS(=O)(=O)C1 952960890 HSORNOFBKRFWCW-HNNXBMFYSA-N 415.540 3.117 30 50 HGEA C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OCC 2817357 MIJYDVBJRFYTAW-SFQUDFHCSA-N 415.467 3.035 30 50 HGEA COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C 4916214 GULDZOVELMZRNH-BSBNDGSWSA-N 414.443 3.194 30 50 HGEA C=CCOC(=O)CSc1nc2c(n1C(=O)c1ccc(OC)cc1F)CCCC2 5401868 LKKAYLLLQDVOEN-UHFFFAOYSA-N 404.463 3.419 30 50 HGEA N#Cc1c(SCC(=O)Nc2ccc(F)c(Cl)c2)sc2c(O)nc(=O)[nH]c12 13568750 ZUKSTYHYCIZSJL-UHFFFAOYSA-N 410.839 3.085 30 50 HGEA Cn1cc([C@H]2[C@H](C/N=C(/O)Cc3cccc([N+](=O)[O-])c3)CC(=O)N2C(C)(C)C)cn1 328604491 KESYOFRTBGYNGM-MGPUTAFESA-N 413.478 3.216 30 50 HGEA C[C@H]1C[C@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(Cl)cc1 1875380962 FWBCBGSVONNGRU-WMLDXEAASA-N 403.935 3.432 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1)c1ccc(Br)cc1 4312099 BVOKPICTOWQISB-KRWDZBQOSA-N 416.271 3.410 30 50 HGEA CO[C@@]1(C)CCCN(c2cc(N3CCC[C@@](C)(OC)C3)cc(C#N)c2[N+](=O)[O-])C1 480375343 FYJBUMDZLSYHRK-RTWAWAEBSA-N 402.495 3.477 30 50 HGEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 4915773 STKIJXGXZBCVCN-HOTGVXAUSA-N 423.465 3.422 30 50 HGEA C[C@H](C#C[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1 43191267 FHBYTNCFNYFUMS-ZIAGYGMSSA-N 412.354 3.297 30 50 HGEA Cc1sc(N=C(O)CN2CCC[C@H](c3n[nH]cc3C(=O)N(C)C)C2)c(C#N)c1C 328605411 NIBSOWIFZHDTBW-AWEZNQCLSA-N 414.535 3.129 30 50 HGEA CCc1nnc(N/N=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)n1N 5092418 JGYYYMOKRBENRT-AUEPDCJTSA-N 418.860 3.380 30 50 HGEA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169746291 SJJXYKAZGIJVQP-UHFFFAOYSA-N 421.303 3.452 30 50 HGEA in-vitro COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)o1 1186050 WQLNYCZLDSBSRE-UDWIEESQSA-N 415.427 3.484 30 50 HGEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCc1ccccn1)C2 14750771 IZWPXVTVHPSTSO-HXUWFJFHSA-N 407.562 3.170 30 50 HGEA CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCC(=O)OC 97994458 UJKDOZBGIPFYGP-UHFFFAOYSA-N 412.614 3.300 30 50 HGEA CCOC(=O)N1CCC(N2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)CC1 1857723417 FLZIOFYZAZGAJO-GOSISDBHSA-N 401.507 3.279 30 50 HGEA C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@H](O)[C@H]3O[C@]132 255220500 IXZHDDUFQVXHIL-JBKCZWDVSA-N 400.515 3.229 30 50 HGEA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1OC 12586543 SNROGGKIZSJWCO-JOCHJYFZSA-N 406.526 3.221 30 50 HGEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O 4827091 UIBSZKSQTPWOOC-KZKMUKRCSA-N 414.462 3.175 30 50 HGEA C=CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 4993886 GUQCMMGTVGNJPU-OAQYLSRUSA-N 423.538 3.369 30 50 HGEA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cccc(C#N)c4)C3)[nH]n2)cc1 169753643 KSLQEKPHXCDPQK-LJQANCHMSA-N 401.470 3.356 30 50 HGEA CCOc1ccc(CC(=O)C2=C(NCCC(=O)O)CC(C)(C)CC2=O)cc1OCC 1423595 LYGHHSBQDIOZKZ-UHFFFAOYSA-N 417.502 3.303 30 50 HGEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1 4718078 GAHULNJWPSALHB-YDHSSHFGSA-N 419.477 3.489 30 50 HGEA Cc1cccc(C(=O)Nc2nnc(C/C(N)=N/OC(=O)Nc3ccccc3)s2)c1 5050188 AEZUOZAPSOUAFL-UHFFFAOYSA-N 410.459 3.162 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccnc1 19861607 CZOASWZPOQKEJC-KRWDZBQOSA-N 414.531 3.075 30 50 HGEA C=CCc1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c(OC)c1 22146988 VGJASSXDQCLXBY-NRFANRHFSA-N 400.494 3.125 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1 2055083 BUGAFGQHMXUBNS-NRFANRHFSA-N 415.486 3.339 30 50 HGEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 9044772 ZCZVZSWKEHAHCH-AWEZNQCLSA-N 412.383 3.131 30 50 HGEA CO[C@@H]1O[C@]23CCC4=CC(=O)CC[C@@]41[C@@H]2CC[C@]1(C)[C@@H]3CC[C@H]1C(=O)COC(C)=O 257349026 KYCSMXZCYIJRPH-MLMLSXOHSA-N 416.514 3.372 30 50 HGEA Cn1cc([C@H]2[C@H](C/N=C(/O)COc3ccccc3C#N)CC(=O)N2C(C)(C)C)cn1 328604844 LJNNSIWLKSQKNQ-HRAATJIYSA-N 409.490 3.015 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 19928157 IDXFERJWLGNKSK-FQEVSTJZSA-N 412.461 3.364 30 50 HGEA CCOC(=O)c1ccc(N[C@H]2C=CC(=O)[C@@H]2Nc2ccc(C(=O)OCC)cc2)cc1 6026564 ZGLGOGKPSFZBJV-PZJWPPBQSA-N 408.454 3.440 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 13161727 MUPJGKVXBOPCBD-KRWDZBQOSA-N 400.387 3.111 30 50 HGEA Cc1cccc(-c2cccc(CNC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)c2)c1 726762291 ABMWSQPHPCNVKB-UHFFFAOYSA-N 419.506 3.017 30 50 HGEA C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl 1099690 GVRAZNGBGLNKKG-UHFFFAOYSA-N 413.330 3.389 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 33936456 SSZPPJHOBCENFV-QHLBDZCJSA-N 415.461 3.392 30 50 HGEA CC(C)(C)c1ccc(C(=O)NCC/C(O)=N/[C@H]2CCc3nc(N)sc3C2)cc1 328591673 LJHUYKVFUPYKDZ-HNNXBMFYSA-N 400.548 3.657 30 50 HGEA COC[C@]1(/C(O)=N/CC/C(O)=N/Cc2cccnc2)CCN(C(=O)OC(C)(C)C)C1 328593917 YTGKABDJFNESEZ-NRFANRHFSA-N 420.510 3.158 30 50 HGEA Cc1nn(-c2ccccc2F)c(C)c1[C@@H]1COCCN1C(=O)NCC1(CC#N)CC1 431213054 YAQHIBCAHFZGBR-IBGZPJMESA-N 411.481 3.405 30 50 HGEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1082005 KOGOULSZJIEAKJ-JXFKEZNVSA-N 412.442 3.285 30 50 HGEA biogenic CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 253499405 GHPORMLBYXHFAV-KSIRCENUSA-N 416.514 3.240 30 50 HGEA biogenic N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCc3c(O)nc(-c4cccnc4)nc32)C1 1857717784 XYQCLYGGAQHQER-XMMPIXPASA-N 411.465 3.236 30 50 HGEA CCOc1cc(/C=N\n2cnnc2)ccc1OCCOCCOc1ccc(C)cc1 2888136 VMUDSVSWUHNDGA-MYYYXRDXSA-N 410.474 3.342 30 50 HGEA O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccccc1 1219251 GDPGYKJNVQUCJC-PXLXIMEGSA-N 409.467 3.017 30 50 HGEA Cc1cc(C#N)ccc1Oc1ccc(C(=O)N2CCSC[C@@H]2S(C)(=O)=O)cc1 756943597 BVBILCSEZMFPSN-IBGZPJMESA-N 416.524 3.219 30 50 HGEA COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SC)nn32)cc(OC)c1OC 4776993 SPDQKLVJZONSCA-MRXNPFEDSA-N 402.476 3.048 30 50 HGEA C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c1 35334515 WBKHQQZRHCECKK-UHFFFAOYSA-N 418.497 3.464 30 50 HGEA in-vivo COc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(C#N)cc4)CC3)[nH]n2)cc1 169753088 DZMYEPJGHQENQO-UHFFFAOYSA-N 401.470 3.309 30 50 HGEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 253500130 XFMPZUDTDPMMJQ-PHOCDDKVSA-N 402.487 3.141 30 50 HGEA biogenic CC(=O)[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)C1=C(Cl)C(=O)c2ccccc2C1=O 100722017 SICCJFMGOJPSCI-HNNXBMFYSA-N 412.785 3.311 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8817956 SMHUKIXONSLMGZ-SFHVURJKSA-N 416.393 3.476 30 50 HGEA N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1 53070632 JNUGFGAVPBYSHF-UHFFFAOYSA-N 405.889 3.305 30 50 HGEA in-vivo C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 5027796 JEWBRMRELKDLFK-IBGZPJMESA-N 421.453 3.215 30 50 HGEA C=C(C)CN(CC)C(=O)c1sc2ncnc(NCCCN3CCCC3=O)c2c1C 11910696 RTCZTFIRBDIMPV-UHFFFAOYSA-N 415.563 3.462 30 50 HGEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(NC(C)=O)s3)CC2)C1=O 11965774 AOJSRUUBEDBAHC-OAQYLSRUSA-N 418.563 3.195 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccnc1 974270 NBKQCXLOLKORSC-UHFFFAOYSA-N 409.471 3.044 30 50 HGEA C=CCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2959597 XRCZIZIKINIJHB-UHFFFAOYSA-N 408.907 3.155 30 50 HGEA COC(=O)/C(=C/C(=O)c1ccc(C)cc1)Nc1c(C)n(C)n(-c2ccccc2)c1=O 100331106 CHXHJJMXVVMKOZ-RGEXLXHISA-N 405.454 3.145 30 50 HGEA C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 1443730 HEQYQJVMXKBFBI-IBGZPJMESA-N 421.453 3.134 30 50 HGEA C=CCOc1ccccc1CN1CCc2nnc([C@@H](NC(=O)CC)C(C)C)n2CC1 14989772 QQBKLMYRGJARBE-QFIPXVFZSA-N 411.550 3.125 30 50 HGEA CO/C(=N\[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(C)cc1 102628533 QCAJLKRPTWUPCQ-DABDWFRDSA-N 424.781 3.291 30 50 HGEA COc1ccc(N=C(C)O)cc1S(=O)(=O)Nc1cc(C#N)c([N+](=O)[O-])cc1C 328594179 WZMQDCARCJRNGQ-UHFFFAOYSA-N 404.404 3.192 30 50 HGEA C=CCOC(=O)[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2572447 ORKKMGRINLTBPC-HXUWFJFHSA-N 409.438 3.488 30 50 HGEA biogenic,in-vitro N#Cc1c(O)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc1-c1ccccc1 4755060 LJKFGKQSRAVDBL-UHFFFAOYSA-N 407.411 3.360 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 8838053 PCDBXWKJRWLZNB-QGZVFWFLSA-N 416.817 3.209 30 50 HGEA COc1ccc(N/C(S)=N/NS(=O)(=O)c2ccc3ccccc3c2)c(OC)c1 13545163 OFLDBNGZEGQDBU-UHFFFAOYSA-N 417.512 3.448 30 50 HGEA COc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)CCC2=O)c1 14961906 ZMFZNJAPOMZRJS-UHFFFAOYSA-N 406.526 3.052 30 50 HGEA COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCc1ccc([N+](=O)[O-])cc1 2999227 KYRSNVDAHONCQR-DJKKODMXSA-N 417.468 3.377 30 50 HGEA CCOc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccc(C(=O)OC)o1 8477986 HBLROKZDDFCFMD-KEBDBYFISA-N 416.459 3.489 30 50 HGEA C[N+](C)(CC#N)CCN1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 239175792 QQOPZLXXMIPEGK-NEWJYFPISA-N 414.529 3.325 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O 1185864 RTVWGWVEWKDHOO-WOJGMQOQSA-N 406.438 3.413 30 50 HGEA CCOc1ccccc1C(=O)O/N=C(\N)c1ccc(I)cc1 4867313 XUIXIJSUFABACY-UHFFFAOYSA-N 410.211 3.167 30 50 HGEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(I)cc1 2877760 ZHPWFTXLIKDVJH-UHFFFAOYSA-N 406.223 3.459 30 50 HGEA C=C(C)CN(CC)C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O 12034522 QSYZIFNMUBKMLN-XMMPIXPASA-N 412.530 3.449 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccs1 12319909 OXXABRSZRPTLBM-GYOIFBIXSA-N 403.500 3.313 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1F 12467993 GANSNRWIWDDVPU-FQEVSTJZSA-N 419.412 3.403 30 50 HGEA Cc1cc(Br)c2c(c1)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N2 15018386 HAEUQMXRLSUORM-UHFFFAOYSA-N 420.179 3.342 30 50 HGEA CC(=O)Nc1ccc(/C=C2\SC(=Nn3cnnc3)N(c3ccccc3)C2=O)cc1 252428023 NXRAXLXOUKRKDD-MHHBVAOCSA-N 404.455 3.177 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 1857734494 UDWKYRMXCQLSAG-LJQANCHMSA-N 400.500 3.188 30 50 HGEA CCN(CC)c1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1 815988 VRBZHVXOTNDLRR-QHCPKHFHSA-N 423.557 3.360 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccncc1 976593 VUEJTFSDUJPRHL-UHFFFAOYSA-N 411.487 3.274 30 50 HGEA Cc1ccc(S(=O)(=O)OCC(C)(C)COS(=O)(=O)c2ccc(C)cc2)cc1 1654119 LJISGCCLDDOYIJ-UHFFFAOYSA-N 412.529 3.440 30 50 HGEA biogenic,in-vitro CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 8997021 PXJUJEWNBJYSNI-HXUWFJFHSA-N 409.486 3.009 30 50 HGEA O=C(C[C@@H]1S/C(=N\c2ccc(O)cc2)NC1=O)Nc1ccc(Br)cc1 12377995 NLGAYQQBLKGTPF-AWEZNQCLSA-N 420.288 3.403 30 50 HGEA C#CCCC1(CCNC(=O)c2ccc(C)c(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)N=N1 2325893737 XXVHZYZRBNJRBW-ROUUACIJSA-N 406.486 3.370 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC 2894515 IVSNSEJXEMRMGK-HXUWFJFHSA-N 415.486 3.251 30 50 HGEA CC(C)/N=C(/O)c1cnn2c1C[C@H](CNC(=O)c1ccc(-n3cccc3)cc1)CC2 328604837 LHSFLDBOULARNE-QGZVFWFLSA-N 405.502 3.379 30 50 HGEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1coc2ccccc2c1=O 217886084 LQKUAJCZYAILSD-OAHLLOKOSA-N 404.374 3.331 30 50 HGEA biogenic CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2/C(O)=N/Cc2ccco2)cc1 1057032 RTAHBZCDWCSJAN-UHFFFAOYSA-N 413.455 3.408 30 50 HGEA CCc1ccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1 4384560 BAQHBIGFLTXVPW-IBGZPJMESA-N 400.482 3.470 30 50 HGEA C[C@@H]1[C@H](/N=C/c2ccc(OC(F)F)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N1C 5673747 JALWHXVFTLXOPR-ILBRPCQRSA-N 404.373 3.266 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1F 20029101 NJFQXSBWEXDVBI-LWLIDHTLSA-N 415.461 3.390 30 50 HGEA N#Cc1ccc(S(=O)(=O)NC(=O)CN(Cc2ccccc2)c2ccccc2)cc1 772632197 HUHOIOHVOFXIFS-UHFFFAOYSA-N 405.479 3.070 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(CCn2c(=O)oc3ccccc32)C1 1857715690 CWTJKRMFEXPJLO-SFHVURJKSA-N 407.470 3.266 30 50 HGEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccccc1C(F)(F)F 921412 KIHQXIWCEZYPLC-CYBMUJFWSA-N 405.376 3.283 30 50 HGEA C=CCN(CC=C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 15003178 MLOGSQDMESMCIY-DEOSSOPVSA-N 421.472 3.008 30 50 HGEA CC1(C)OB(c2ccc(C(F)(F)F)c(CCNC(=O)C(F)(F)F)c2)OC1(C)C 1848350336 RVHAMRSOYDBCMT-UHFFFAOYSA-N 411.151 3.226 30 50 HGEA C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C 12217506 MXULJHMMEUJWGB-UHFFFAOYSA-N 403.442 3.181 30 50 HGEA N#Cc1cnn(-c2ccc(C(=O)Nc3ccc(N4CCSCC4)cc3)cc2)c1N 170639030 UAGZRWHLSNUVQK-UHFFFAOYSA-N 404.499 3.132 30 50 HGEA CC(C)(C)OC(=O)N1CCN(Cc2c(F)cccc2B2OC(C)(C)C(C)(C)O2)CC1 170007459 GADXKFBWHFRZPN-UHFFFAOYSA-N 420.334 3.178 30 50 HGEA CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(CC=O)c1O 3996020 YBEZORYMVISYOA-UHFFFAOYSA-N 402.443 3.397 30 50 HGEA in-vitro C=CCC(O)(CC=C)CNC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 14883111 KOAHEWALTKVQDW-NRFANRHFSA-N 404.938 3.311 30 50 HGEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1O 1215769 BTSSDSGEPQSKEZ-VCHYOVAHSA-N 413.293 3.174 30 50 HGEA COc1ccccc1NC(=O)C[C@H]1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O 4827097 UIBSZKSQTPWOOC-FQIOEHTJSA-N 414.462 3.175 30 50 HGEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1 9233063 QBPDMSZDTNRYNU-ZDUSSCGKSA-N 414.424 3.291 30 50 HGEA Cn1cc([C@H]2[C@H](C/N=C(/O)c3c(F)cc(C#N)cc3F)CC(=O)N2C(C)(C)C)cn1 328606473 RQHDSNKOPFVFBC-ORAYPTAESA-N 415.444 3.263 30 50 HGEA C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1Cl 4694723 PECDYWCZRYTFFQ-KPKJPENVSA-N 400.239 3.215 30 50 HGEA CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCCN2CCOCC2)C1 100138874 SAZFNWTXRWNORV-UHFFFAOYSA-N 405.539 3.130 30 50 HGEA CC(C)(C)OC(=O)N1CCN(Cc2ccccc2B2OC(C)(C)C(C)(C)O2)CC1 169904427 OPMBRIZLRWMNAC-UHFFFAOYSA-N 402.344 3.039 30 50 HGEA C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc2cc(Cl)ccc2o1 9327848 QBTWWKZVCZTJRW-UHFFFAOYSA-N 418.906 3.482 30 50 HGEA CCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3cccc(F)c3)NC)C2=O)cc1 100563747 JTWMCFQHSGFQSA-QGZVFWFLSA-N 401.463 3.497 30 50 HGEA CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 252469994 GXDMVUXXQWPASS-VIGZCBOLSA-N 411.370 3.373 30 50 HGEA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C#N)c1C 2140638 PXLAAZMONZQKQM-UHFFFAOYSA-N 418.456 3.479 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O 2190452 LWBMVWDXHZPUIR-OAQYLSRUSA-N 423.465 3.341 30 50 HGEA S[C@@H](COCc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22146853 CTCIGFHMLGKYCR-HXUWFJFHSA-N 400.544 3.048 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 2055477 ACJNEUBRYOYKFU-NRFANRHFSA-N 415.486 3.251 30 50 HGEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)c(C)c2)cc1OC 13880362 PPCRLOICVVZNCX-UHFFFAOYSA-N 423.263 3.017 30 50 HGEA C=CCN(Cc1ccccc1OCC)C(=O)c1ccc(N(C)S(C)(=O)=O)cc1 55576261 FQNKDTOCLXANNQ-UHFFFAOYSA-N 402.516 3.310 30 50 HGEA C=CCC(C)(C)CCN=c1cc[nH]cc1S(=O)(=O)N1CC[C@H]([C@H]2CCCO2)C1 1875342717 DPEPBNDNSDSYMN-PKOBYXMFSA-N 407.580 3.097 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 4755520 JMRUEMUVYKEFNY-HXUWFJFHSA-N 411.454 3.319 30 50 HGEA Cc1c(I)cnc(N2CCC(c3ncccn3)CC2)c1C#N 2325854150 PZXWOCGOANDMHM-UHFFFAOYSA-N 405.243 3.040 30 50 HGEA C=CCOC(=O)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15722150 YIVBOSPUFNDYMF-FQEVSTJZSA-N 424.453 3.281 30 50 HGEA biogenic,in-vitro C[C@@H](C#C[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1 43191269 FHBYTNCFNYFUMS-KBPBESRZSA-N 412.354 3.297 30 50 HGEA CN1CC[C@H](NCC(=O)Nc2cc(Cl)ccc2C#N)[C@@H]1c1ccc(F)c(F)c1 253415688 DXJIPLBMCOOURS-PXNSSMCTSA-N 404.848 3.463 30 50 HGEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/CCc2c[nH]c3ccc(F)cc23)cn1 328605892 PQWNPDUDLXWHOR-FXAWDEMLSA-N 400.454 3.427 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H]2CCC3(C[C@H]2OCc2ccccc2)OCCO3)N=N1 1775994753 ARLPHMAPHMVVLE-WOJBJXKFSA-N 411.502 3.339 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)o1 4764761 ZBNYTMQKGXKZNF-XNPNBVRTSA-N 401.459 3.153 30 50 HGEA Cc1cc(Br)cc2c1NC(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16134163 BKJPHMPPHSSOAN-UHFFFAOYSA-N 420.179 3.342 30 50 HGEA CSc1cc(NN=C(O)[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)ncn1 328594538 RTLUHOWVYORKOP-OAHLLOKOSA-N 415.519 3.190 30 50 HGEA CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC 1174925 RVWZOGLCVHTHGJ-WOJGMQOQSA-N 413.293 3.169 30 50 HGEA CCCN1C(=O)[C@@](NC(=O)c2ccncc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2863597 ZFELZNXRIPCCIS-LJQANCHMSA-N 409.408 3.008 30 50 HGEA COc1ccc(/C(N)=N/OC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1OC 12381049 MVWDTYJAXZZQPJ-NSHDSACASA-N 423.263 3.097 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)Cc1ccccc1)C2 14744099 YNIYNTFELCTQFG-LJQANCHMSA-N 410.587 3.247 30 50 HGEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2)C1=S 4686229 ANYWALFZRWEXTI-FQEVSTJZSA-N 423.538 3.250 30 50 HGEA N#Cc1cccc(OCc2cccc(C(=O)Nc3ccc(Cc4nn[nH]n4)cc3)c2)c1 473940510 MVMFGUDGLAUBKW-UHFFFAOYSA-N 410.437 3.493 30 50 HGEA C=C(C)Cn1nnnc1C1(NCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 2325862555 YRYMWZWDUIWTSU-UHFFFAOYSA-N 412.538 3.265 30 50 HGEA O=S(=O)(/N=C(/NC(=S)NNc1ccccc1)c1ccccc1)c1ccccc1 6198874 IDBGIKCNHQOHGV-UHFFFAOYSA-N 410.524 3.313 30 50 HGEA CCc1nc(SCC(=O)N2CCC[C@@H]2C(=O)O)c(C#N)c(C(F)(F)F)c1C 8382730 ZVPGIHNEXRMOMF-GFCCVEGCSA-N 401.410 3.011 30 50 HGEA CCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(Oc2ccccc2)cc1 3820402 HDWWQELUBWGQGA-WMZOPIPTSA-N 416.474 3.120 30 50 HGEA investigational Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 17057217 LIWVIRLGSYZCBH-FQEVSTJZSA-N 402.454 3.255 30 50 HGEA COc1cc2c(cc1OC)C1(CCN(C(=O)c3cc(F)cc(C#N)c3)CC1)OCC2 2356164788 GZZFXPDZTQTAGB-UHFFFAOYSA-N 410.445 3.419 30 50 HGEA Cc1ccc2c(c1)/C(=N/Nc1nc3ccccc3c(=O)n1-c1ccccc1)C(=O)N2C 4611093 RDDTXQDBEAHKOB-QLYXXIJNSA-N 409.449 3.487 30 50 HGEA C=C(Cl)CSc1nnc(CNC(=O)c2ccccn2)n1-c1ccc(OC)cc1 14989679 XNROPEQXSKTOIP-UHFFFAOYSA-N 415.906 3.446 30 50 HGEA C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NCc2ccc(Cl)s2)c1=O 12158253 PZZYYZPNVQFJSS-LBPRGKRZSA-N 407.923 3.380 30 50 HGEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)ccc1OC(C)C 19972621 DGOXDLDYNQVJAO-OAQYLSRUSA-N 423.513 3.317 30 50 HGEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1 328605620 OEOLILFHWRNXSF-ZDUSSCGKSA-N 419.551 3.135 30 50 HGEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 627470 QGTAUUCNYSAFKW-INIZCTEOSA-N 422.275 3.304 30 50 HGEA biogenic,in-vitro C#CCCC1(CCC(=O)N[C@H](Cc2ccccn2)[C@@H]2COc3ccccc3O2)N=N1 1875381726 FQAKOPHJPJAARG-NQIIRXRSSA-N 404.470 3.305 30 50 HGEA C#CCCC1(CCNC(=O)c2ccc(-n3nc(C)c(CCC(=O)O)c3C)cc2)N=N1 2325900672 FKQOITQHSUXZFZ-UHFFFAOYSA-N 407.474 3.202 30 50 HGEA C=CCNC(=S)N/N=C/c1c(Sc2ccc(C)cc2)nc2ccccn2c1=O 19800393 YQVNNOZIYIJHSU-LPYMAVHISA-N 409.540 3.138 30 50 HGEA C#CCOc1c(Br)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC 2775324 VSWFFCGLNRVFDV-UHFFFAOYSA-N 409.232 3.079 30 50 HGEA N/C(=N\OC(=O)c1ccccc1I)c1ccc(Cl)cc1 5091474 XQZIAYQBNDIQJR-UHFFFAOYSA-N 400.603 3.422 30 50 HGEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1Cl 17179722 MMCHPYSNWOKPAQ-GOSISDBHSA-N 418.877 3.472 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 19727307 ZZBMTCCXPKTQKJ-MAAWUACBSA-N 401.459 3.154 30 50 HGEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2Cl)cc1 4680661 GIYFFKWGKWPSPP-UHFFFAOYSA-N 413.655 3.354 30 50 HGEA COc1ccccc1[C@@H]1N[C@H](c2ccccc2OC)[C@@]2(C#N)C(=N)OC(=N)[C@]12C#N 144267179 SCHPPGPABPIECI-UDKICSLYSA-N 401.426 3.094 30 50 HGEA CO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)O1 257358171 RZXSSIOLRGVQEQ-VGKNSHOHSA-N 418.530 3.164 30 50 HGEA C#Cc1cncc(C(=O)N2CC[C@H]([C@H]3CCCN3C(=O)c3ccc(Cl)c(O)c3)C2)c1 1875360788 LMVTWGAAEZAFEY-FXAWDEMLSA-N 423.900 3.189 30 50 HGEA N#Cc1c(NC(=O)CNS(=O)(=O)c2cccc(Cl)c2)sc2c1CCCC2 2889361 ZWTNTTQAEDIRRS-UHFFFAOYSA-N 409.920 3.069 30 50 HGEA C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)CC1 14976808 RPQNLVSDSHTAGQ-LJQANCHMSA-N 409.534 3.004 30 50 HGEA COC(=O)CCC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)CC(C)(C)CC1=O 100803315 AMAOOTYEPCSBLD-UHFFFAOYSA-N 417.502 3.001 30 50 HGEA O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1 252428751 YRFQQLVZCFAHQD-GRHFZKKQSA-N 402.406 3.032 30 50 HGEA CCc1ccc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c(Br)c1 13957755 CTVGHBYKZJCOPS-UHFFFAOYSA-N 422.235 3.162 30 50 HGEA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(C(=O)C#Cc1ccccc1)CC2 14534894 NPBTWRQQYYXORJ-UHFFFAOYSA-N 413.477 3.045 30 50 HGEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc3c(c2)OCO3)c1 20167041 CNGGZDAJJXIPPE-NRFANRHFSA-N 422.481 3.172 30 50 HGEA COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c1 105214264 HUZJHEBNLMMOAR-WSDIAFJBSA-N 404.422 3.264 30 50 HGEA COc1ccccc1[C@@H]1N[C@H](c2ccccc2OC)[C@]2(C#N)C(=N)OC(=N)[C@@]12C#N 144266978 SCHPPGPABPIECI-GMQQQROESA-N 401.426 3.094 30 50 HGEA N#CCc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1 221986625 UYSKUDVIYITVJH-AQTBWJFISA-N 409.442 3.358 30 50 HGEA C#CCCC1(CCC(=O)N2CCN(Cc3ccccc3)[C@H](c3ccnn3C)C2)N=N1 2325894579 AIVXHNDGKDIOKM-NRFANRHFSA-N 404.518 3.161 30 50 HGEA N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc(Br)cc4)cnc13)CCCC2 2254862 BNHRLUIOKBHZFN-UHFFFAOYSA-N 411.259 3.051 30 50 HGEA COc1ccc(/C(N)=N/OC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1OC 12381050 MVWDTYJAXZZQPJ-LLVKDONJSA-N 423.263 3.097 30 50 HGEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)C1CC1)C(F)(F)F 3627158 SPPSJVMGIBUVNF-OAQYLSRUSA-N 420.431 3.499 30 50 HGEA COc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 4820799 FMEFVIZRMRKFNG-DNVCBOLYSA-N 420.465 3.179 30 50 HGEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=S)cc2OCC)cc1 2531818 OUNSRNULFLEOSG-LPYMAVHISA-N 401.488 3.260 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 9243975 UJMPFAXNPCDYPE-BEFAXECRSA-N 408.410 3.352 30 50 HGEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20057686 KQMKOOVXPOTFPG-OAQYLSRUSA-N 424.497 3.234 30 50 HGEA C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)[C@@H]2CCOC2)CC1 12583723 NQKBBPUXHOINFQ-LJQANCHMSA-N 410.518 3.260 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@H]2C[C@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13 257149533 JUKPWJGBANNWMW-VPEZLUFBSA-N 414.498 3.125 30 50 HGEA Cc1cccc(F)c1C(=O)NCC1CCN(Cc2cc(C#CCO)cs2)CC1 828644624 OBTMLIFEAHJPEQ-UHFFFAOYSA-N 400.519 3.181 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O 1214671 FWOAPPQDVSDLSL-WOJGMQOQSA-N 406.438 3.413 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8817957 SMHUKIXONSLMGZ-GOSISDBHSA-N 416.393 3.476 30 50 HGEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2nn(C)c3ccccc23)C1 1857720877 PFEKLNIFFWUJBZ-KRWDZBQOSA-N 404.470 3.385 30 50 HGEA N#CC1CN(c2nc(-c3cccnc3)nc3c2CC[C@@]32CCCN(CC3CC3)C2)C1 1875242860 FQOQQPWEEZVRAB-XMMPIXPASA-N 400.530 3.188 30 50 HGEA C#CCCC1(CCC(=O)N[C@@H]2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)N=N1 2325886106 PLOUSOFBYVEQAM-OAHLLOKOSA-N 406.408 3.278 30 50 HGEA COc1ccc(NS(=O)(=O)c2ccc(N/C(S)=N\C[C@H]3CCCO3)cc2)cc1 5041994 FOEVNTIXABIFRZ-QGZVFWFLSA-N 421.544 3.373 30 50 HGEA C#CCN(C(=O)C[C@]1(c2ccccc2C)CC(=O)N(C2CC2)C1=O)C1CCCCC1 14956937 YMEQZZDWSZXNAL-RUZDIDTESA-N 406.526 3.339 30 50 HGEA Cc1ccccc1-n1c(C)cc(/C(O)=N/[C@@H]2CCC[C@H]2CNS(C)(=O)=O)c1C 328589433 RBIWRSZXTJFSTP-PKOBYXMFSA-N 403.548 3.425 30 50 HGEA C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3C)cc2)n1 4717400 RDMJBZNCZAEHGQ-HSZRJFAPSA-N 403.486 3.146 30 50 HGEA COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O 4996638 NNTBUOJOWPSKDK-PXLXIMEGSA-N 411.510 3.012 30 50 HGEA CC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 225122181 GXDMVUXXQWPASS-GTWJYFCXSA-N 411.370 3.373 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCCC[C@@H]2CC)c1=O 14991243 QYQVFAOSBQVVCB-IBGZPJMESA-N 407.514 3.217 30 50 HGEA C=CCN1C(=O)/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C(=O)NC1=S 1154179 GXEWLAOQIABXDN-ZWSXMNCCSA-N 408.907 3.339 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 13130943 BWYBCZCTDVSLTM-HXUWFJFHSA-N 402.454 3.255 30 50 HGEA N#CC1CCN(C(=O)[C@H]2CCCN(C3CCN(C4Cc5ccccc5C4)CC3)C2)CC1 91677452 SWPAPVMPJJNGQQ-QHCPKHFHSA-N 420.601 3.092 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 104315388 QIKAXQVLNLCFNZ-CUEMGCQBSA-N 403.394 3.242 30 50 HGEA CN1CC[C@@H](NCC(=O)Nc2cc(Cl)ccc2C#N)[C@@H]1c1ccc(F)c(F)c1 253415689 DXJIPLBMCOOURS-XLIONFOSSA-N 404.848 3.463 30 50 HGEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)cc1 1240127 BXZUIDVBJBUILK-MRXNPFEDSA-N 403.232 3.342 30 50 HGEA C#CC[C@]1(C(=O)NC[C@H](C[C@H](C)O)c2ccccc2)CCCN1C(=O)OC(C)(C)C 253430633 FLIYIRXSOVHLGU-VAXXYWNWSA-N 414.546 3.450 30 50 HGEA CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 169974915 GKNGTSJDANUMON-UHFFFAOYSA-N 408.373 3.100 30 50 HGEA in-vitro COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 2413646 VCLNSPDFNVMGCF-IBGZPJMESA-N 408.483 3.277 30 50 HGEA CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C 257357197 MPUBWHQLXGUYMK-QRGDOYADSA-N 418.505 3.496 30 50 HGEA CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(=O)CCc1ccccc1 27646930 OZCBJWOYRKMMPF-QWPROEHNSA-N 413.558 3.355 30 50 HGEA in-vitro C/C(=N/n1cnnc1)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 16310417 SZGUTIRGAQRFIK-NDENLUEZSA-N 420.292 3.114 30 50 HGEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1 20203963 HRHZCRGQCUZDJN-UYAOXDASSA-N 412.530 3.438 30 50 HGEA C#CCN(Cc1nc(N2CCN(C(C)=O)CC2)c2ccccc2n1)C1CCCCC1 299786061 VRXZRMVHJNXRJZ-UHFFFAOYSA-N 405.546 3.066 30 50 HGEA CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)[C@@H](C#N)c1nc2ccccc2o1 750689374 LUOJZXLKFRPPKT-APWZRJJASA-N 404.401 3.372 30 50 HGEA C#CCCC1(CCC(=O)N[C@H]2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)N=N1 2325886105 PLOUSOFBYVEQAM-HNNXBMFYSA-N 406.408 3.278 30 50 HGEA C#CCCC1(CCNC(=O)c2cn(C3CC3)c3c(O)c(F)c(F)cc3c2=O)N=N1 2325900613 BTBRZHBJDLHIBL-UHFFFAOYSA-N 400.385 3.016 30 50 HGEA COc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)cc(Br)c1O 19833648 RCRKJWVWBSRZSP-FYJGNVAPSA-N 404.308 3.315 30 50 HGEA CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)C1 95546358 LOPQMYNIYAHLEF-UHFFFAOYSA-N 404.555 3.003 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NC[C@H]3CCCO3)CC2)s1 12594807 WRWWTTZALOXIEQ-LJQANCHMSA-N 418.603 3.158 30 50 HGEA C[C@]1(C#N)CCCN(C(=O)N[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1 1857527407 DRELQMUUMGOFSV-MAUKXSAKSA-N 410.396 3.026 30 50 HGEA O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)c2ccc(Br)cc2)=C1O 5446492 MDZTYQVVLKDHQP-AWEZNQCLSA-N 403.188 3.223 30 50 HGEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 1456174 IONKUQFQCQUQPN-GCJKJVERSA-N 410.514 3.443 30 50 HGEA biogenic CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1 2544419 SDHHIBMMFVDWKO-RGVLZGJSSA-N 406.305 3.486 30 50 HGEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2ccccc2[nH]c1=O 217923388 DDNGITNEZQVRHB-HNNXBMFYSA-N 403.390 3.066 30 50 HGEA biogenic C=CCN1C(=O)/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C(=O)NC1=S 1154177 GXEWLAOQIABXDN-KAQJVSAMSA-N 408.907 3.339 30 50 HGEA O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1 9087399 FYRFDIPVZRLVEN-MRXNPFEDSA-N 420.234 3.159 30 50 HGEA C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 16361157 FYQJDMVHVWRYAA-MRXNPFEDSA-N 423.494 3.399 30 50 HGEA COc1cc([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc(OC)c1OC 245326127 JFKOSSLZVNLEAR-FBRLZHCOSA-N 422.441 3.221 30 50 HGEA C=CCN1C[C@@H](C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)CC1=O 952961027 AEGPIUCSFRSJPY-INIZCTEOSA-N 412.921 3.471 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1O 2979026 MLPZPBUJQHUYST-LICLKQGHSA-N 410.401 3.325 30 50 HGEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 16975897 AHJNOEXWJJUKCY-SFHVURJKSA-N 410.382 3.038 30 50 HGEA COc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2OC(C)C)c(OC)c1 17089408 YQJGWHMWVJNSFP-JAIQZWGSSA-N 412.895 3.457 30 50 HGEA C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccccn1 2398597 FZFMKANUOKDAHG-UHFFFAOYSA-N 411.487 3.274 30 50 HGEA Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)o1 8654753 RCTUBIDWXYAQKB-UHFFFAOYSA-N 406.442 3.395 30 50 HGEA COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)c1 100182612 HUZJHEBNLMMOAR-ZPZYOLQUSA-N 404.422 3.264 30 50 HGEA C#CC[C@@]1(C(=O)N2CC[C@H]3CC[C@@H](C2)N3C(C)C)CCCN1C(=O)OC(C)(C)C 240900783 ITWGXKRPHGBXHM-MSYCTHLASA-N 403.567 3.253 30 50 HGEA COc1cc(OC)cc(/C(O)=N/C[C@@H]2CCn3ncc(/C(O)=N/C(C)C)c3C2)c1 328605744 OYSMKIKWCFNNRG-CQSZACIVSA-N 400.479 3.181 30 50 HGEA O=C(N=C1SC2=C(CCCC2)/C1=C(/O)N[C@@H]1CCS(=O)(=O)C1)c1cccs1 334158646 YWFJBCCNEDHOPV-YFBSSXMBSA-N 424.569 3.408 30 50 HGEA C=CCOc1ccc(C(=O)Nc2cccc(C(=O)N3CCC[C@H](O)C3)c2)cc1OC 476351383 OOBYUYWVTYTBLC-IBGZPJMESA-N 410.470 3.109 30 50 HGEA Cn1cc(C2C[C@@H]3CC[C@H](C2)N3C(=O)NC2CCN(c3ccc(C#N)cc3)CC2)cn1 2325828834 SFBYEKAWWAVJPE-KWZJIHQYSA-N 418.545 3.381 30 50 HGEA COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)c(OC)c1 4474091 ARVTWUZVPOIKIG-WSDLNYQXSA-N 411.441 3.284 30 50 HGEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]12C 257359173 YVPGZUWNVLRAKT-MKRRVUFQSA-N 402.462 3.026 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@H]13 1857525447 JUKPWJGBANNWMW-DDHKHRHTSA-N 414.498 3.125 30 50 HGEA C#CCN(C)CCCNC(=O)N1Cc2cnn(-c3ccccc3F)c2CC(C)(C)C1 952894864 UMBDQSCCNPDPHV-UHFFFAOYSA-N 411.525 3.060 30 50 HGEA C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)NC1=S 2976273 JETQRYHDKQUPJD-UKTHLTGXSA-N 416.842 3.111 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccncc1 20119919 AFLUOEZOHXDAHM-FQEVSTJZSA-N 409.486 3.010 30 50 HGEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1cccc([N+](=O)[O-])c1 1066157 AKPCABDSQNZFRP-OAHLLOKOSA-N 418.203 3.241 30 50 HGEA Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 3815953 FLTYDFYSVZBKOB-UHFFFAOYSA-N 424.456 3.041 30 50 HGEA in-vivo COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SC)nn32)c(OC)c1OC 4716092 UIONVOABJBNGKY-HNNXBMFYSA-N 402.476 3.048 30 50 HGEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O 12343698 GSAVRXQYVUXVNR-LCYFTJDESA-N 401.762 3.156 30 50 HGEA C=CCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21 100627520 MSNYKNAWXSBMNC-INIZCTEOSA-N 413.481 3.114 30 50 HGEA O=C1C(Nc2ccc(Br)cc2)=C(N2CCOCC2)C(=O)c2ccccc21 100646195 RUPMNCMLQJSHLQ-UHFFFAOYSA-N 413.271 3.484 30 50 HGEA C=CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nnc1SC[C@H]1CCCO1 12512492 ZDHGSCCFLHKHCC-MRXNPFEDSA-N 402.520 3.096 30 50 HGEA Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@@H]1CCCN21 229435425 LXPQBBJQZGVRJT-OFVILXPXSA-N 422.492 3.404 30 50 HGEA C#CCCC1(CCNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2OC)N=N1 2325893692 SIEBMUNFFQMSRP-MRXNPFEDSA-N 402.882 3.035 30 50 HGEA C#CCCC1(CCNC(=O)CCc2cnc(C3CN(C(=O)OC(C)(C)C)C3)o2)N=N1 2325900273 RWXJKZAGHASQSO-UHFFFAOYSA-N 415.494 3.023 30 50 HGEA CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](O)[C@H]1O 72266956 IYFATESGLOUGBX-SEIRJHJZSA-N 402.572 3.492 30 50 HGEA in-man CCN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 100077851 CUKKVGBNYCHXHR-QGZVFWFLSA-N 415.446 3.217 30 50 HGEA Cc1ccc(-c2nc(C#N)c(N3CCC(S(=O)(=O)N4CCCCC4)CC3)o2)cc1 1857799654 QVJPNGSTWRGMOG-UHFFFAOYSA-N 414.531 3.306 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 35898396 ZZBMTCCXPKTQKJ-RWTORFTKSA-N 401.459 3.154 30 50 HGEA N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 138059834 PTWVTXVWTBAKCJ-FCGDIQPGSA-N 420.266 3.488 30 50 HGEA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CCc1c(C)nc(O)c(C#N)c1C 791981185 BQUQLTZGORSRQN-UNMCSNQZSA-N 404.514 3.351 30 50 HGEA CCN(CC)c1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1 815987 VRBZHVXOTNDLRR-HSZRJFAPSA-N 423.557 3.360 30 50 HGEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(CCC)CC2CC2)c1=O 15003509 NMTLGYUEPZFDBU-UHFFFAOYSA-N 407.514 3.075 30 50 HGEA C=CCOc1ccccc1CN[C@@H]1C[C@@H](C(=O)NC)N(Cc2ccccc2Cl)C1 39552644 NGLGBKQKSQKDHA-CTNGQTDRSA-N 413.949 3.384 30 50 HGEA CC1=CC(=NOC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 252678871 GXDMVUXXQWPASS-YDOWWZDFSA-N 411.370 3.373 30 50 HGEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 253502272 XFMPZUDTDPMMJQ-GGUOBQEASA-N 402.487 3.141 30 50 HGEA COc1cc(OC)c([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1OC 1432923 BWHOBLYAOBHNTK-AWEZNQCLSA-N 402.491 3.148 30 50 HGEA C=CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 4993885 GUQCMMGTVGNJPU-NRFANRHFSA-N 423.538 3.369 30 50 HGEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19898758 BBYWNYDXCCZOBJ-JOCHJYFZSA-N 420.509 3.296 30 50 HGEA C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC 97756719 NFQPKFGMLZQNGV-FQEVSTJZSA-N 409.438 3.186 30 50 HGEA CC(=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 255193658 AJULRUMEMZKBQI-YZISURJTSA-N 400.515 3.223 30 50 HGEA COc1ncccc1S(=O)(=O)NC(=O)c1ccc(Oc2ccc(C#N)cc2C)cc1 1875343587 OBUKFJOTVPLICR-UHFFFAOYSA-N 423.450 3.181 30 50 HGEA COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 633976 KIJRKHRXDVCKIG-IBGZPJMESA-N 406.394 3.167 30 50 HGEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3Cl)cc2)NC1=O 16115076 WMHSRISSIKRXCQ-CTJICSLTSA-N 417.874 3.315 30 50 HGEA COc1cccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(F)cc3)C2=O)c1 100070787 TWQPWGMFSGJHGA-UXHMZNKVSA-N 414.462 3.148 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 244763855 OWNXLMORTLNWRE-WDYSCTGBSA-N 403.394 3.242 30 50 HGEA Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1ccccc1C(=O)c1ccc(F)cc1 734292495 RDJXFLJMRWDYHU-UHFFFAOYSA-N 422.437 3.356 30 50 HGEA CCN1CCN(c2ccc(C(=O)[C@H](C#N)c3nc(O)c4ccccc4n3)cc2F)CC1 2325726498 UXRWGFUPWIOGFZ-KRWDZBQOSA-N 419.460 3.106 30 50 HGEA COC(=O)[C@H](NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N)c1ccccc1 6668331 CCABTLUYOHETGT-QGZVFWFLSA-N 403.891 3.346 30 50 HGEA COc1cc(/C=N\CC/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 100325236 HEQNQXVXIUAFGN-NQGGHMMCSA-N 416.474 3.276 30 50 HGEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1082004 KOGOULSZJIEAKJ-OXJNMPFZSA-N 412.442 3.285 30 50 HGEA biogenic COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)c(OC)c2)c1 4099294 ZZIOCPYRDFGCSS-RHSMWYFYSA-N 423.465 3.422 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 9301973 WAJRNFIURXYCFR-QGZVFWFLSA-N 416.817 3.473 30 50 HGEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(CCC(C)C)CC2)C1=O 14880688 SBUDITGRJQPAAJ-XMMPIXPASA-N 413.537 3.440 30 50 HGEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C 71770282 YOLRNVJDBSRWRR-WNZOUGAESA-N 418.505 3.496 30 50 HGEA O=S1(=O)OC[C@@H]2[C@@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169302664 AAPVQEMYVNZIOO-DDHWAKIPSA-N 422.928 3.356 30 50 HGEA in-vitro N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)c1 802107063 HKVWKNMEHNPSIP-UHFFFAOYSA-N 419.709 3.083 30 50 HGEA C#CCCC1(CCC(=O)N(C)C2CCC(N3C(=O)c4ccccc4C3=O)CC2)N=N1 2325886876 MLDOMAXSZAHKEJ-UHFFFAOYSA-N 406.486 3.408 30 50 HGEA C#CCCC1(CCC(=O)NC23CCC(CNC(=O)OC(C)(C)C)(CC2)OC3)N=N1 2325894637 DZYNHNXXAFBKDU-UHFFFAOYSA-N 404.511 3.065 30 50 HGEA COCCC(=O)C1=C(C)NC(C)=C(C(=O)CCOC)C1c1cccc([N+](=O)[O-])c1 227144205 JHNPFMFXKTVFRH-UHFFFAOYSA-N 402.447 3.041 30 50 HGEA COC(=O)c1ccc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)c(F)c1 253418991 IUUIHDNUNQRZDF-UHFFFAOYSA-N 413.224 3.047 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2C)[C@@H]1c1cccnc1 5027670 ZMSNFNRSHMIGQP-FQEVSTJZSA-N 410.470 3.402 30 50 HGEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 9243976 UJMPFAXNPCDYPE-DNVCBOLYSA-N 408.410 3.352 30 50 HGEA C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 11782840 AUXLVLDXMIEVTM-VWLOTQADSA-N 419.525 3.402 30 50 HGEA N#Cc1cccc(C(=O)N2CCC[C@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)c1 1857719514 NWJZACUMZYJCAE-DEOSSOPVSA-N 411.465 3.236 30 50 HGEA C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCCC[C@@H]3C)ccc2C)N=N1 2325893670 QLWZFFBWPQELKZ-KRWDZBQOSA-N 416.547 3.254 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 795052 MQDWJQOZQAWYHL-KUHUBIRLSA-N 413.426 3.054 30 50 HGEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1 798988 ZZBOMCOXYXRCRV-SFHVURJKSA-N 407.378 3.438 30 50 HGEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1Cl 2869096 GAEFFRKXJOMVIG-UHFFFAOYSA-N 412.298 3.464 30 50 HGEA CCCCN1C(=O)[C@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)C(C(C)=O)=C1C 3017188 FLZJULXRKYSSAI-IBGZPJMESA-N 412.408 3.231 30 50 HGEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)C1=O 14886335 HAOBEQKQFCTUFF-JOCHJYFZSA-N 419.472 3.023 30 50 HGEA CC1=CC(=NOC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 252678869 GXDMVUXXQWPASS-GNTOHDJUSA-N 411.370 3.373 30 50 HGEA CCOC(=O)c1sc(NC(=O)c2nn(CC)cc2Br)c(C#N)c1C 2487596 BZULWZGAXVOGBQ-UHFFFAOYSA-N 411.281 3.336 30 50 HGEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)c1 4099291 ZZIOCPYRDFGCSS-YOEHRIQHSA-N 423.465 3.422 30 50 HGEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccco3)NC2=O)cc1 4980158 FKRYVMZWYJUJDV-LTNVFZTJSA-N 400.460 3.019 30 50 HGEA COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc(CN2CCSCC2)cc1C 464411504 MIPWOZUFROXTHI-UHFFFAOYSA-N 417.556 3.225 30 50 HGEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 9233639 FIKNMRWGUMMGNI-CQSZACIVSA-N 412.383 3.131 30 50 HGEA C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 10300818 DAXSEDQQFRRZHE-ZDUSSCGKSA-N 409.471 3.374 30 50 HGEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3csc(C(C)=O)c3)CC2)C1=O 12052114 BUESULCZYXPECJ-OAQYLSRUSA-N 417.531 3.080 30 50 HGEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 19315299 GYSYFCQPUXHYTR-SFHVURJKSA-N 414.414 3.245 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1 19929483 DSYJIBCOAPZTJL-NRFANRHFSA-N 423.513 3.319 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 100496160 YNXZZKNCJWCBIG-HXUWFJFHSA-N 413.470 3.209 30 50 HGEA C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)cc1 170616941 ZCXJFGLFDILMEQ-IRXDYDNUSA-N 412.515 3.020 30 50 HGEA N#Cc1nccc(N2CC[C@](c3nc(-c4cccc(F)c4)no3)(C(F)(F)F)C2)n1 952894560 RRISWJUFQMFBOX-KRWDZBQOSA-N 404.327 3.248 30 50 HGEA COc1ccc(-n2c3c(cc(C(=O)Nc4cccc(C#N)c4)c2=O)C(=O)CCC3)cc1 809721 PISWZKKGGBKFAS-UHFFFAOYSA-N 413.433 3.489 30 50 HGEA COc1cc(C=NN2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC(C)=O 238900842 KJZCMNXSWHYZJQ-UHFFFAOYSA-N 417.893 3.439 30 50 HGEA C=CC[C@]1(CO)C[C@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@]32C)OCCO4)[C@@H]1O 100819432 AKACFWMKYJMPSU-FCZDUJBQSA-N 420.546 3.123 30 50 HGEA C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OCC 245227000 VSXSWWHUESONNS-XMGSVVETSA-N 424.884 3.138 30 50 HGEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1ccc3c(c1)OCC(O)=N3)CC2 328605614 OEAROTIQIJSWAQ-CYBMUJFWSA-N 411.462 3.144 30 50 HGEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 626493 ONYTYSNCKYLSLX-IBGZPJMESA-N 401.459 3.243 30 50 HGEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(C)cc1 18066947 OLELGXJTDZQUKG-YXUUZYBBSA-N 424.482 3.007 30 50 HGEA COC(=O)CCCCCC[C@H]1[C@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)C#Cc1ccccc1F 64859071 JAQWSGFNEJJFEJ-SDHKCTLJSA-N 420.521 3.190 30 50 HGEA in-vitro C#CC[C@]1(C(O)=Nc2ccc(N3CCOCC3)cn2)CCCN1C(=O)OC(C)(C)C 328595730 CUROQJKMETYRTK-JOCHJYFZSA-N 414.506 3.299 30 50 HGEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O 1130861 NBDOVDDOBRILLE-CXUHLZMHSA-N 412.829 3.449 30 50 HGEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cccc(C(F)(F)F)c1 1174152 ARQNPWOFADQCHR-UHFFFAOYSA-N 411.405 3.176 30 50 HGEA COC1=CC(=O)[C@]2(C)CC=CC[C@H]2[C@H]1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C 257356588 JCPAETBFOQLXNO-CACNVAKVSA-N 422.543 3.182 30 50 HGEA C#CCCC1(CCC(=O)NCc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)N=N1 1875382182 UAKVZCBTXDRHBP-UHFFFAOYSA-N 421.467 3.429 30 50 HGEA O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1/N=C/c1ccc2c(c1)OCO2 1120547 CAVAFCJGFLFZNS-VEJRDGMCSA-N 412.448 3.379 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 17057214 LIWVIRLGSYZCBH-HXUWFJFHSA-N 402.454 3.255 30 50 HGEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 853438 ZUXMLXWDUYMYSC-LAUBAEHRSA-N 423.465 3.461 30 50 HGEA C=C[C@@H](CC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC)c1ccccc1 253425002 NLYGALAWJFZGHZ-AWEZNQCLSA-N 403.460 3.191 30 50 HGEA COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-] 3356867 AMFYWEBJYIKXNM-UHFFFAOYSA-N 405.414 3.311 30 50 HGEA COc1ccc(-c2n[nH]cc2/C=C2\N/C(=N/c3nccs3)SC2=O)cc1OC 4632442 BXKHWHLHNDXDSZ-GHXNOFRVSA-N 413.484 3.442 30 50 HGEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O 217938177 HWMHUGIAPNCYKH-CQSZACIVSA-N 404.422 3.187 30 50 HGEA biogenic CCN(CCC#N)C(=O)CN1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952892499 HRTOEIZPQAVKJU-LJQANCHMSA-N 421.423 3.005 30 50 HGEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccsc2Cl)c1 1875350212 FGEKTMIHDYSRBQ-UHFFFAOYSA-N 419.709 3.083 30 50 HGEA COc1ccccc1OCCOc1c(Cl)cc(/C=N/n2cnnc2)cc1OC 2966075 XZGFNJCWAKIQDJ-FOKLQQMPSA-N 402.838 3.289 30 50 HGEA CCOc1cc(C#N)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OCC 8869620 SOYHVXJJUBZAAR-UHFFFAOYSA-N 400.347 3.424 30 50 HGEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19882760 PZSLPCRHWBWQTK-IBGZPJMESA-N 409.442 3.125 30 50 HGEA CCOC(=O)[C@H]1[C@@H](C)C=C[C@H]2CN(C(=O)Cn3c(C)c(C#N)c4ccccc43)C[C@H]12 1857700786 LWBBARMJJLGOAZ-MJISLDTMSA-N 405.498 3.281 30 50 HGEA CCCCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1 170005360 UAYDAGPWZBISGC-UHFFFAOYSA-N 407.263 3.083 30 50 HGEA C#CCN1CC[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCC1=O 20774982 HNUFBKPNGTWQCQ-XMMPIXPASA-N 401.554 3.408 30 50 HGEA C#CCCC1(CCNC(=O)C[C@H](NC(=O)c2ccc(O)cc2)c2ccccc2)N=N1 2325893596 HXDMLZQNEJLLND-FQEVSTJZSA-N 404.470 3.335 30 50 HGEA C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccco1 1123410 IPUGJWRPPYIJSJ-UHFFFAOYSA-N 409.515 3.165 30 50 HGEA Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Cl)cc(Br)c2O)n1 1212226 KDCKYKDYZDXZHG-CNHKJKLMSA-N 409.675 3.393 30 50 HGEA COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1 1212276 GKAPNJNKGHGZTK-HZHRSRAPSA-N 424.478 3.365 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1Cl 13131068 KDCMMDSMXDJZQG-LJQANCHMSA-N 414.889 3.489 30 50 HGEA C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccnc1 8471715 QUSSKBDGXHZTJL-CYBMUJFWSA-N 409.471 3.374 30 50 HGEA C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1 15019519 AWROYUZTVVLROC-NSHDSACASA-N 401.521 3.059 30 50 HGEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1082017 NNGAAJKUIHBCSP-UZLBHIALSA-N 412.442 3.285 30 50 HGEA biogenic CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1 85434207 CLHXIEIWAWFWPG-UHFFFAOYSA-N 404.942 3.352 30 50 HGEA CO/C(=N\[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(C)cc1 102628528 QCAJLKRPTWUPCQ-KELUXRKGSA-N 424.781 3.291 30 50 HGEA COCCC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1ccccc1[N+](=O)[O-] 227144214 SKOLYPMRCNOXOE-HXUWFJFHSA-N 402.447 3.387 30 50 HGEA CSc1cc(NN=C(O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)ncn1 328594537 RTLUHOWVYORKOP-HNNXBMFYSA-N 415.519 3.190 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)o1 4764748 ZBNYTMQKGXKZNF-WQFAYQGZSA-N 401.459 3.153 30 50 HGEA C#CCCC1(CCC(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)N=N1 2325894742 LTKQDNCKYQMYQZ-HNNXBMFYSA-N 422.485 3.183 30 50 HGEA C#CCCC1(CCC(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)N=N1 2325894743 LTKQDNCKYQMYQZ-OAHLLOKOSA-N 422.485 3.183 30 50 HGEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1 245226777 KSYBQTNHXKOQCW-MREMSQHLSA-N 402.406 3.176 30 50 HGEA CN1CCN(c2ccc(F)cc2NC(=O)c2cc(-c3cccc(C#N)c3)no2)CC1 2325750116 NLWYYZJZOXRUAX-UHFFFAOYSA-N 405.433 3.356 30 50 HGEA C=CCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OCC 4670805 AVADRRLRZGBMPD-UHFFFAOYSA-N 413.356 3.225 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N3c4ccc(C)cc4OC(=O)[C@@]23OC(C)C)cc1 22779456 PKGOAUZBNCQGEF-QHCPKHFHSA-N 407.422 3.385 30 50 HGEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 33936432 OQOZRMVFEHAYCX-QHLBDZCJSA-N 415.461 3.392 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc3c(c2)OCO3)cc1 8694903 LRUTXWSVQXLYTD-FQEVSTJZSA-N 423.421 3.167 30 50 HGEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2800970 OPZGDVQHOJOHHD-LJQANCHMSA-N 414.458 3.388 30 50 HGEA CN(CCc1ccccn1)[C@@H]1CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 19838562 BQACMCMANQORMP-AREMUKBSSA-N 411.553 3.410 30 50 HGEA CC(C)(C)c1cc(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O 245256860 UHZLZTIVWTXICI-XKNJGBFWSA-N 423.604 3.470 30 50 HGEA O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1)c1ccccc1 13130684 HBTDLCZJPWLLPC-MRXNPFEDSA-N 402.244 3.020 30 50 HGEA CC1(C)OB(CC2CC3(CCN(C(=O)[C@H]4CCc5ncncc5C4)C3)C2)OC1(C)C 1875368549 ZWEWPYFYXIVGLF-BNGSBABLSA-N 411.355 3.302 30 50 HGEA C=CCN(Cc1nc(-c2cc(C)c(OC)cc2C)oc1C)[C@@H]1CCS(=O)(=O)C1 19836257 BUUKQTQKLIGNJS-QGZVFWFLSA-N 404.532 3.451 30 50 HGEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cccc(F)c1F)C2 14535715 YBSWPAHBRMELGR-MRXNPFEDSA-N 400.473 3.230 30 50 HGEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1cccnc1)C2 14745841 URMYMEGMNXRZOE-FQEVSTJZSA-N 407.562 3.170 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1 19138307 QSYUUXDXBKDATL-NRFANRHFSA-N 424.497 3.197 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 100795899 DPZVTARSLXDWKA-LEDJPCJYSA-N 417.421 3.315 30 50 HGEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 104325867 HJEAZVOAINABIR-UTKZUKDTSA-N 424.545 3.304 30 50 HGEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2 253502270 XFMPZUDTDPMMJQ-CADLVYFCSA-N 402.487 3.141 30 50 HGEA COc1ccc(C(=O)/C=C/c2cc(OC)c3c(c2OC)OCO3)cc1OC(C)=O 1848444174 SCBCUYWKVJYZMV-FNORWQNLSA-N 400.383 3.263 30 50 HGEA C#CCCC1(CCC(=O)N2CCN(Cc3ccccc3)[C@@H](c3ccnn3C)C2)N=N1 2325894580 AIVXHNDGKDIOKM-OAQYLSRUSA-N 404.518 3.161 30 50 HGEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 1009995 QHOIFMCIWPPQDM-OAQYLSRUSA-N 403.438 3.417 30 50 HGEA CC(C)(C)c1cc(C=NN2C(=N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O 254304134 UHZLZTIVWTXICI-HZPDHXFCSA-N 423.604 3.470 30 50 HGEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)cc1 2055448 RIOYRMZGVUAOGN-OAQYLSRUSA-N 413.470 3.160 30 50 HGEA C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(=O)OC)cc1 19794740 HBLQFJGTVNTQJT-UHFFFAOYSA-N 411.454 3.166 30 50 HGEA O=C(C[C@H]1CCS(=O)(=O)C1)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F 225489862 KHXGAOQKUSRMLM-ZCFIWIBFSA-N 408.291 3.130 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 118912516 JUKPWJGBANNWMW-AORFUQRWSA-N 414.498 3.125 30 50 HGEA world C#CCCC1(CCC(=O)N[C@H](Cc2ccccn2)[C@H]2COc3ccccc3O2)N=N1 1875381728 FQAKOPHJPJAARG-WIYYLYMNSA-N 404.470 3.305 30 50 HGEA COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccnc2)cc1OC 9016055 UWJKVRCAZMIDFY-YCRPNKLZSA-N 403.442 3.106 30 50 HGEA CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 13831240 DGZZVIWCMGVHGV-LJQANCHMSA-N 406.504 3.214 30 50 HGEA in-vitro CN1C(=O)C[C@@H](C/N=C(/O)c2cccc(C#N)c2)[C@@H]1c1cnn(Cc2ccccc2)c1 328606336 RCTSKEWBGBJECB-NZQKXSOJSA-N 413.481 3.327 30 50 HGEA Cn1cc(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cn1 953089827 BGVQGMRGFIBHLC-UHFFFAOYSA-N 407.430 3.260 30 50 HGEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 716760 FEDFBSILRHRBCN-KRWDZBQOSA-N 401.459 3.194 30 50 HGEA C[C@H](/N=C(O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1)C(=O)O 82076813 XVRGQBQUYVSWLI-YWEFTTLKSA-N 407.220 3.243 30 50 HGEA O=[N+]([O-])c1cccc(/C=N/CCOCCOCC/N=C/c2cccc([N+](=O)[O-])c2)c1 4317525 LQKOOSABQZSXNV-YHARCJFQSA-N 414.418 3.074 30 50 HGEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 6819720 ZLRPQCWWQXEKOF-MJGOQNOKSA-N 405.450 3.486 30 50 HGEA O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cccc(F)c1)c1ccc(Br)cc1 9088731 FYRFDIPVZRLVEN-INIZCTEOSA-N 420.234 3.159 30 50 HGEA C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C=C\SC)[C@H]1[C@H]2OC(C)=O 1772820265 LWHLMCCRIWZBQO-HUWARNTMSA-N 408.516 3.262 30 50 HGEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1[N+](=O)[O-] 1168044 RSBMGKIXOCWGII-HNNXBMFYSA-N 418.203 3.241 30 50 HGEA C=CCC(O)(CC=C)CNC(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1 11840092 HQZSCVDUSFHKBB-UHFFFAOYSA-N 408.502 3.268 30 50 HGEA C=CCC1(CC=C)CCCN1Cc1cccc(OC[C@@H](O)CN2CCC(O)CC2)c1 12589569 YYWNQVZHFUNDDU-QHCPKHFHSA-N 414.590 3.370 30 50 HGEA CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 19859094 BTCLKPCIIFOYHE-MOSHPQCFSA-N 420.465 3.363 30 50 HGEA CCC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1 142167893 WZYSFNQFJLHXQA-UHFFFAOYSA-N 412.529 3.440 30 50 HGEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1 1857722892 RXYKVQXEQDEOBR-GOSISDBHSA-N 417.469 3.079 30 50 HGEA C=C1C(=O)[C@@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3OC 104307723 YNYRYHKHEQKTSS-QSPCYIFNSA-N 404.503 3.021 30 50 HGEA COc1cccc(CN2CCC[C@@H](NC(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1 14976478 UFWQIJXMRPEJGC-JOCHJYFZSA-N 406.526 3.212 30 50 HGEA C=CCN(Cc1cn([C@@H]2CCO[C@@H](CC(=O)O)C2)nn1)C(=O)c1cc2ccccc2o1 1875356365 USUMBTDSRXCCFJ-QZTJIDSGSA-N 424.457 3.048 30 50 HGEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1082003 KOGOULSZJIEAKJ-UZLBHIALSA-N 412.442 3.285 30 50 HGEA biogenic COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1 9662079 PFCFZDWSSUIBNV-IBGZPJMESA-N 422.437 3.451 30 50 HGEA OCCC#Cc1ccc(CN2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)cc1 23373177 QQUCIEHWBODFFZ-XMMPIXPASA-N 421.560 3.346 30 50 HGEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 195490154 OWNXLMORTLNWRE-SFIVAULESA-N 403.394 3.242 30 50 HGEA C=CCOC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2572446 LRBARFFNYOKIAX-HXUWFJFHSA-N 409.438 3.488 30 50 HGEA in-vitro COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1 9662078 PFCFZDWSSUIBNV-LJQANCHMSA-N 422.437 3.451 30 50 HGEA C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3C)cc2)n1 4717403 RDMJBZNCZAEHGQ-QHCPKHFHSA-N 403.486 3.146 30 50 HGEA N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1 8696098 PHTRQMFWMDKGOF-UHFFFAOYSA-N 419.397 3.395 30 50 HGEA N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)cc1 91574185 UVHXUFVXEFTILS-UHFFFAOYSA-N 402.498 3.041 30 50 HGEA COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)cc1 252327512 KZKKWYQBWMMMGH-CFXLFNGBSA-N 416.433 3.120 30 50 HGEA CCOC(=O)c1n[nH]c([C@@H](CC(C)C)/N=C(/O)c2cc(O)nc(CC(C)C)c2)n1 328594504 PDBUDXDCHUQRRX-OAHLLOKOSA-N 403.483 3.373 30 50 HGEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H]1CCc2ncnn2C1 328602521 BXRCSYZYJRGSLM-MMOPVJDHSA-N 406.490 3.130 30 50 HGEA C#CCCC1(CCNC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)N=N1 2325893618 KUABKUMPLSMIHD-UHFFFAOYSA-N 416.528 3.173 30 50 HGEA COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1OC 3356880 ALTXBHQBBPPWPN-UHFFFAOYSA-N 420.425 3.431 30 50 HGEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 13548067 QKPHFEANDPSSJI-HXUWFJFHSA-N 423.469 3.433 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccnc1 19929492 HEUZECMPWPPWEI-OAQYLSRUSA-N 423.513 3.319 30 50 HGEA CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1cc(I)ccc1F 4529861 YNGXWUKXICJJFU-CQSZACIVSA-N 414.218 3.427 30 50 HGEA C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC 6508331 NNRUSUYKIOIUQH-AQTBWJFISA-N 422.437 3.325 30 50 HGEA C#CCN(Cc1ccco1)C(=O)CC[C@@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 11841891 APQICSRRXOKYIB-HSZRJFAPSA-N 412.461 3.061 30 50 HGEA O=C(N=C1SC2=C(CCCC2)/C1=C(\O)N[C@H]1CCS(=O)(=O)C1)c1cccs1 334158645 YWFJBCCNEDHOPV-RFLVMXMJSA-N 424.569 3.408 30 50 HGEA CCOc1cccc(C(=O)NC(=S)Nc2sc(C(=O)OC)c(C)c2C#N)c1 2988409 SJIFQEYDNRCQNZ-UHFFFAOYSA-N 403.485 3.240 30 50 HGEA Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 4976495 VRKPGUCVVZKNKD-UHFFFAOYSA-N 410.528 3.420 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1F 6157335 FQBDVQQPVJWYTM-HXUWFJFHSA-N 419.412 3.403 30 50 HGEA C#CCCC1(CCC(=O)NCc2cccc(OCCN(C)C3CCOCC3)c2)N=N1 2325894748 MHDHJDAPZFIAME-UHFFFAOYSA-N 412.534 3.148 30 50 HGEA CCOC(=O)c1cc(C(F)(F)F)sc1N/C(O)=N/CCn1cc([N+](=O)[O-])cn1 328595880 INULYUCWNFPRAT-UHFFFAOYSA-N 421.357 3.074 30 50 HGEA C=CCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 2936750 CAALNJRVSSIFTH-UHFFFAOYSA-N 408.907 3.236 30 50 HGEA C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC 2947525 WEVVZCUROMOUAH-CPNJWEJPSA-N 418.449 3.381 30 50 HGEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccnc1 5898857 CPQUDTJAWACLLP-HXUWFJFHSA-N 410.470 3.402 30 50 HGEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccn1 20029249 YLHQWILBEFSBNQ-KRWDZBQOSA-N 414.531 3.075 30 50 HGEA CC(C)(C)OC(=O)N1CCN(Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)CC1 170007565 DXEALXZITGIEJO-UHFFFAOYSA-N 420.334 3.178 30 50 HGEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1 9460826 MSLFIWKBUSKCCD-OAQYLSRUSA-N 423.513 3.399 30 50 HGEA CCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(F)cc3)NC)C2=O)cc1 95531873 KWIWSIMXBQNVLT-QGZVFWFLSA-N 401.463 3.497 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1 104300700 TTXFRXHXLOPRKT-MCNNDOJHSA-N 421.384 3.381 30 50 HGEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1coc2ccccc2c1=O 217886011 LQKUAJCZYAILSD-HNNXBMFYSA-N 404.374 3.331 30 50 HGEA biogenic C[C@@H]1C[C@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(F)c(F)c1 1875381014 HFSOSYTXZCRXOS-UKRRQHHQSA-N 405.470 3.056 30 50 HGEA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CCCCN1Cc1cc(C#CCO)cs1 12224672 DTGQMDOSLCBYNG-JOCHJYFZSA-N 420.538 3.271 30 50 HGEA C=CCN1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 14749747 YPSVXFPHRQQLBC-UHFFFAOYSA-N 407.543 3.204 30 50 HGEA CC(C)(C)[C@H](O)C[C@H](CO)/N=C(/O)[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 328591641 DYQJXDRCRMWMKS-AXAPSJFSSA-N 417.333 3.461 30 50 HGEA N#Cc1ccc(S(=O)(=O)Nc2ccc(I)c(F)c2)s1 2325852691 OKEAXWJRKUOYCP-UHFFFAOYSA-N 408.217 3.164 30 50 HGEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19898757 BBYWNYDXCCZOBJ-QFIPXVFZSA-N 420.509 3.296 30 50 HGEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2csc(Cl)c2)c1 1875350295 HZGWDZWLYXLKTD-UHFFFAOYSA-N 419.709 3.083 30 50 HGEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C 257359127 YOLRNVJDBSRWRR-PHQLMMFBSA-N 418.505 3.496 30 50 HGEA C=CCCC(=O)NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F 12152435 KEXPZWUUEGROGH-HNNXBMFYSA-N 404.511 3.302 30 50 HGEA C#CC[C@]1(C(=O)NCc2ccccc2Cn2cccn2)CCCN1C(=O)OC(C)(C)C 225470818 BMZRLBSQYMWHRC-XMMPIXPASA-N 422.529 3.341 30 50 HGEA Cc1sc(N=C(O)CN2CCC[C@@H](c3n[nH]cc3C(=O)N(C)C)C2)c(C#N)c1C 328605412 NIBSOWIFZHDTBW-CQSZACIVSA-N 414.535 3.129 30 50 HGEA Cc1cc(C)nc(/N=C2\N=C(O)C[C@H](C(=O)O)N2c2cccc(C(F)(F)F)c2)n1 1872444 JOKLUINWQXDZLH-CYBMUJFWSA-N 407.352 3.420 30 50 HGEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1OC 4915356 PTUSYTRQFXPLCY-HZPDHXFCSA-N 421.449 3.437 30 50 HGEA CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Cl)ccc1OCC(=O)O 5064981 QCPBBABWAFSTCZ-IBGZPJMESA-N 416.886 3.323 30 50 HGEA CCOC(=O)[C@@H]1C(=O)C=C(C)[C@H](C(=O)OCC)[C@@H]1c1ccc(Br)cc1 33837965 JTNUEDZPMSVGIU-YESZJQIVSA-N 409.276 3.420 30 50 HGEA COC(=O)c1cccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)c1 245226931 SSOHBSMLZMYBDC-JPRZGNOKSA-N 416.433 3.120 30 50 HGEA O=C1CN(c2ccc(C(=O)N(CC#Cc3ccccc3)C3CCCC3)cc2)C(=O)N1 55154098 YZNZYCGOXJSZCQ-UHFFFAOYSA-N 401.466 3.179 30 50 HGEA C=CCc1cc(C(=O)Nc2ccc(F)cc2C(=O)N(C)OC)cc(OC)c1OC 253422915 IMUFTZWGLLNDGZ-UHFFFAOYSA-N 402.422 3.457 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1Cl 13131069 KDCMMDSMXDJZQG-IBGZPJMESA-N 414.889 3.489 30 50 HGEA COc1ccc(-c2ncc(C(=O)N3CCN(c4ccc(C#N)nc4)CC3)s2)cc1 170618689 YQBNYOIYHAQHCR-UHFFFAOYSA-N 405.483 3.048 30 50 HGEA CCOc1cc(/C=N/n2cn[nH]c2=S)ccc1OCc1ccc(C(=O)OC)o1 2793119 RHPMHYBAFHUWEM-AWQFTUOYSA-N 402.432 3.180 30 50 HGEA CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)ccc1O 4427192 MQBFCAUGQVHNFH-HXUWFJFHSA-N 411.454 3.324 30 50 HGEA C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCC)cc1)S(C)(=O)=O 5050694 NINVRULGVGDZPW-UHFFFAOYSA-N 415.515 3.031 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccnc1 5101048 LVKKTFFTJUYWCW-UHFFFAOYSA-N 408.487 3.215 30 50 HGEA CC(=O)c1ccc(N2C(=O)C[C@H](S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1 5073871 KSESBVLOUUQGAQ-XYHOIZSOSA-N 414.512 3.055 30 50 HGEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)Cc1csc(-c2cccnc2)n1 225610547 GKVMQVFPCGIAIV-KRWDZBQOSA-N 417.538 3.352 30 50 HGEA C#Cc1cncc(C(=O)N2CC[C@H]([C@@H]3CCCN3C(=O)c3ccc(Cl)c(O)c3)C2)c1 1875360790 LMVTWGAAEZAFEY-PXNSSMCTSA-N 423.900 3.189 30 50 HGEA CC1(C)OB(c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)OC1(C)C 169746583 ZOHXVPNICYVOFQ-UHFFFAOYSA-N 422.334 3.445 30 50 HGEA CC1(C)OB(c2cccc(NC(=O)NC(=O)C(Cl)(Cl)Cl)c2)OC1(C)C 170008812 ALBDIQHBIFKKQD-UHFFFAOYSA-N 407.490 3.004 30 50 HGEA NC(=S)C(=NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCCC1 254853991 MEXYBTQFPUOGQH-UHFFFAOYSA-N 412.359 3.401 30 50 HGEA C=CCSc1nnc([C@H]2CCCN(Cc3cc(OC)c(O)c(OC)c3)C2)n1C 299760167 OAXHUXHBJVPZKQ-HNNXBMFYSA-N 404.536 3.196 30 50 HGEA O=C1CSC(=S)N1/N=C/c1cc(Br)c(Br)s1 13961132 JUZLIEHOMHQIAI-BIIKFXOESA-N 400.142 3.467 30 50 HGEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc([N+](=O)[O-])cc1 1187154 YMZMZTZNXWPCQT-HNNXBMFYSA-N 418.203 3.241 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1ccc(F)c(Cl)c1 19857028 IHWQESJFYWKXOQ-BLLLJJGKSA-N 420.890 3.298 30 50 HGEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@@H](CC)OC)nc2c1=O 72421026 DRNXGIQMSLJFHE-CQSZACIVSA-N 414.893 3.157 30 50 HGEA C#Cc1cncc(C(=O)N2CC[C@@H]([C@H]3CCCN3C(=O)c3ccc(Cl)c(O)c3)C2)c1 1875360794 LMVTWGAAEZAFEY-YLJYHZDGSA-N 423.900 3.189 30 50 HGEA CCOC(=O)CN1C(=O)[C@@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21 4755990 YJAHQXJKJUCIIQ-MECGMZKESA-N 405.450 3.013 30 50 HGEA O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 8845218 GZHLUJBHADYLJP-FQEVSTJZSA-N 418.405 3.224 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)o1 17463764 ZBNYTMQKGXKZNF-UTLVKMTRSA-N 401.459 3.153 30 50 HGEA CCOC(=O)c1n[nH]c([C@H](CC(C)C)/N=C(/O)c2cc(O)nc(CC(C)C)c2)n1 328594503 PDBUDXDCHUQRRX-HNNXBMFYSA-N 403.483 3.373 30 50 HGEA C=CCOC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2565874 ORKKMGRINLTBPC-FQEVSTJZSA-N 409.438 3.488 30 50 HGEA biogenic O=C(O)C[C@@H]1SC(N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)=NC1=O 6974456 ZGWPWPYPZQJVAH-CTJICSLTSA-N 417.874 3.315 30 50 HGEA C=CCOc1ccccc1CN1C[C@H](Sc2nccc(C)n2)C[C@H]1C(=O)N(C)C 12051299 YEWGJDNNSMBFGC-MOPGFXCFSA-N 412.559 3.173 30 50 HGEA COc1ccccc1N1C(=O)C[C@@H](SC(=N)N/N=C(\C)c2ccc(F)cc2)C1=O 19790753 UHASGACHYKACSK-UXHMZNKVSA-N 414.462 3.148 30 50 HGEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3F)[C@H](CCO)C2)s1 77351992 KAQWVXVWQTYQST-LJQANCHMSA-N 416.562 3.078 30 50 HGEA C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1OCC 245226997 VSXSWWHUESONNS-BSDIIRHZSA-N 424.884 3.138 30 50 HGEA COc1cc(C=Nn2c(S)nnc2C2CCCCC2)cc(OC)c1OC(C)=O 253616948 BVNZEKFKVKFNIJ-UHFFFAOYSA-N 404.492 3.439 30 50 HGEA COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 2988016 KOXBMNHXCXHWIV-RQZCQDPDSA-N 400.250 3.342 30 50 HGEA C=CCN(CC=C)C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(CCC(C)C)C1=O 299769937 YJNSLNVIDNYPPO-DEOSSOPVSA-N 412.530 3.329 30 50 HGEA Cc1nc(COc2cccc(/C=C/C(=O)NCc3ccc(C(=O)NO)cc3)c2)cs1 1875261261 XVLHLTWFTIDWCJ-JXMROGBWSA-N 423.494 3.479 30 50 HGEA C=CCOc1cccc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)c1 11767706 IUKQKZCOTCIGTF-MRXNPFEDSA-N 420.556 3.144 30 50 HGEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccnc1 17837321 JWKQMOMNGNJFCY-VBKZILBWSA-N 408.454 3.020 30 50 HGEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 796083 VRUPAWCKQIXYKC-HXUWFJFHSA-N 418.405 3.224 30 50 HGEA C=CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1cccnc1 17090322 PJGXWHACNWINFN-UHFFFAOYSA-N 415.500 3.105 30 50 HGEA C[C@H](/N=C(/O)CCCCNC(=N)O)c1ccc(Br)cc1OCCCO 328596462 RIWHATLUFRDHCO-LBPRGKRZSA-N 416.316 3.480 30 50 HGEA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)c2cccc(=O)n21 2356158713 WHCFCWFQYMCDAC-UWVAXJGDSA-N 412.530 3.423 30 50 HGEA C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C1=O 1127573 RDUHCYVDXPLLJZ-MDWZMJQESA-N 412.261 3.223 30 50 HGEA N#Cc1ccc(C(=O)N2CC[C@](c3nc(-c4cccc(F)c4)no3)(C(F)(F)F)C2)[nH]1 952892463 HGKBJJXYKHZTOF-SFHVURJKSA-N 419.338 3.422 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NC1CCCCCC1)C2 14747979 AWIVULKKLKWPED-GOSISDBHSA-N 402.608 3.428 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccccc1 17044306 GVWXBDUVBLTWCK-OAQYLSRUSA-N 424.472 3.126 30 50 HGEA C#CC1(C(=O)N2CC[C@@H](CNC(=O)c3ccc(Cl)c(O)c3)[C@H](C)C2)CCCC1 2325824531 FNFKMFJVWWAQQG-WBVHZDCISA-N 402.922 3.454 30 50 HGEA C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 5350761 JMNQTHQLNRILMH-OBBGIPBRSA-N 400.515 3.373 30 50 HGEA biogenic,in-vitro Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1 636867 WOHKLGXQALDCKK-FYJGNVAPSA-N 404.488 3.028 30 50 HGEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1ccc(Cl)cc1F 35124000 DRXWYFJXPPFMLP-IUODEOHRSA-N 420.890 3.298 30 50 HGEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)CCc1nc(C(C)(C)C)no1)CC2 328605425 NNXIQQMBRHQBMQ-CQSZACIVSA-N 416.526 3.428 30 50 HGEA C#CCCC1(CCC(=O)N[C@H](C)c2ccc(N3C[C@@H](C)CS3(=O)=O)cc2)N=N1 1875381966 MKXSJSFCMJHSOG-HZPDHXFCSA-N 402.520 3.005 30 50 HGEA C=C1C(=O)[C@@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC 104307718 YNYRYHKHEQKTSS-FOHJIPMYSA-N 404.503 3.021 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 244763854 OWNXLMORTLNWRE-LXJANLPBSA-N 403.394 3.242 30 50 HGEA N#Cc1ccc(C(=O)N2CCC[C@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)cc1 1857721671 AORBWAGIKXPLPG-DEOSSOPVSA-N 411.465 3.236 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccncc1 9427157 FZNNTRFMFSDFNI-UHFFFAOYSA-N 423.498 3.434 30 50 HGEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCc1ccccn1)C2 14750769 IZWPXVTVHPSTSO-FQEVSTJZSA-N 407.562 3.170 30 50 HGEA Cc1ccc(S(=O)(=O)/N=C2/C=C(Cl)C(=O)C(NC(=O)c3ccccc3)=C2)cc1 102311058 RYHOTFABVNSGJI-HAHDFKILSA-N 414.870 3.144 30 50 HGEA CCOC(=O)/C(=C\Nc1nc(N)c(F)cc1F)C(=O)c1cc(F)c(F)cc1F 137993046 WOQRWRDXXOZQMA-VURMDHGXSA-N 401.291 3.101 30 50 HGEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC)c(OC)c1 2486976 DEOSYOVGYDWJHS-IBGZPJMESA-N 416.499 3.473 30 50 HGEA O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 19818562 FIGGADXWTXYOOR-INIZCTEOSA-N 416.227 3.112 30 50 HGEA CCN/C(=N\c1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 4523819 XNMLFCLAKMVGRY-QGZVFWFLSA-N 411.483 3.136 30 50 HGEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 4915770 STKIJXGXZBCVCN-CVEARBPZSA-N 423.465 3.422 30 50 HGEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCCc1ccccc1)C2 14533625 OHKPXEHBFKKACA-FQEVSTJZSA-N 424.614 3.338 30 50 HGEA COc1cccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c1O 6007371 PKVDAAOZAPCTOL-KEBDBYFISA-N 416.459 3.230 30 50 HGEA CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]21C 257357198 MPUBWHQLXGUYMK-ZBWDLRKKSA-N 418.505 3.496 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1 2366221 ZKCUOBDDKNGJDQ-UHFFFAOYSA-N 409.471 3.028 30 50 HGEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 14741372 VUCLVSZGUBUJSF-KRWDZBQOSA-N 405.502 3.073 30 50 HGEA O=C1Oc2ccccc2C(=O)C1=CNC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1 2084185369 QYMNDOHWDOBPRT-FQEVSTJZSA-N 423.446 3.070 30 50 HGEA COC(=O)c1cccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1 245226929 SSOHBSMLZMYBDC-BXGJLEAFSA-N 416.433 3.120 30 50 HGEA C#CCSCCn1c(-c2cccnc2)nnc1N1CC[C@H](CN2CCCCC2)C1 1300754672 VIMKBVDWZPSAKM-LJQANCHMSA-N 410.591 3.019 30 50 HGEA C#Cc1ccc([C@@H]2CCCN2C(=O)[C@@H](Cc2cccc(F)c2)n2nnnc2C)cc1 2325829788 SIBFUDKNWZOXLC-FCHUYYIVSA-N 403.461 3.249 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccc(F)cc1 8914060 ONDIYYUARWZQFQ-LJQANCHMSA-N 406.417 3.086 30 50 HGEA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)C#Cc2ccccc2)c(C)o1 11790047 FXWULJGALNYPGE-UHFFFAOYSA-N 423.494 3.080 30 50 HGEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 20119934 YYZXXLTZCRHFEF-FQEVSTJZSA-N 410.470 3.374 30 50 HGEA COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 5101644 ZOZGXVQQGHDIRX-MAKCPWPFSA-N 410.499 3.344 30 50 HGEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 623376 JSRMAMANBUQNAB-UHFFFAOYSA-N 409.467 3.085 30 50 HGEA C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 870312 HMHUEFJWIPGUKA-UHFFFAOYSA-N 401.532 3.144 30 50 HGEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1F 101316539 NJFQXSBWEXDVBI-OYYNGEPBSA-N 415.461 3.390 30 50 HGEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1 245226778 KSYBQTNHXKOQCW-QKMOMTBNSA-N 402.406 3.176 30 50 HGEA O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)c1 252327523 LPJCPSTWBLIBFO-SVPHIWEVSA-N 402.406 3.032 30 50 HGEA C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1 2671171 LCNIAOONMNWTOO-UHFFFAOYSA-N 424.573 3.243 30 50 HGEA CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OC(C)(C)C)[C@@]21C(=O)Nc2ccccc21 4728683 IVTKDSMGVSDHIM-QHCPKHFHSA-N 410.470 3.062 30 50 HGEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1 4986695 FDGJVJCEALNUMP-WMLDXEAASA-N 421.449 3.437 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc(F)cc1 13131026 USEJJZUGYUYHND-LJQANCHMSA-N 406.417 3.086 30 50 HGEA Cc1cccc(C/N=C(/O)c2cnn3c2C[C@H](C/N=C(/O)c2cccnc2)CC3)n1 328602312 BBOSNEFZYWSKQA-MRXNPFEDSA-N 404.474 3.054 30 50 HGEA CN1CC[C@@H](NCC(=O)Nc2cc(Cl)ccc2C#N)[C@H]1c1ccc(F)c(F)c1 253415690 DXJIPLBMCOOURS-YLJYHZDGSA-N 404.848 3.463 30 50 HGEA COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccnc2)cc1OC 9016053 UWJKVRCAZMIDFY-BTYIYWSLSA-N 403.442 3.106 30 50 HGEA C=CCCCC(=O)N[C@H](C(=O)N[C@@H]1CN(C(=O)[C@H]2CC[C@H](C)CC2)C[C@H]1C)C(C)C 2325872350 TWDOPYBJQFUUBF-DOSYZEEDSA-N 419.610 3.273 30 50 HGEA O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 5062171 FESXLAMBOWOHDG-KRWDZBQOSA-N 416.817 3.209 30 50 HGEA C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1cc(Br)ccc1O 9235901 KLFNYFRONVNXNG-UHFFFAOYSA-N 423.336 3.314 30 50 HGEA CNc1nc(N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)nc(Nc2ccccc2)n1 13563030 MIEHXEIGHJAWPM-CIAFOILYSA-N 407.438 3.077 30 50 HGEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 3985982 JUKPWJGBANNWMW-VWBFHTRKSA-N 414.498 3.125 30 50 HGEA fda Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9235919 FAMYCGQRBURGDI-IBGZPJMESA-N 424.409 3.346 30 50 HGEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 19884585 DVXANZJXHDDMLS-NRFANRHFSA-N 424.497 3.234 30 50 HGEA COCC/N=C(/NCc1ccco1)[C@H](C#N)c1ccc([N+](=O)[O-])cc1Br 225502814 VUVKXYJMNYHVPZ-OAHLLOKOSA-N 421.251 3.392 30 50 HGEA COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 632658 IWCNGSLXDYOUAQ-FQEVSTJZSA-N 420.421 3.476 30 50 HGEA Cc1cccc(/N=C2\S[C@@H](CC(=O)NCCCN(C)C)C(=O)N2C2CCC2)c1C 1875260309 GLSSCFUIADKVBC-COPMAWBXSA-N 416.591 3.245 30 50 HGEA C=CCN(CC=C)C(=S)NC(=O)c1ccc(C)c(I)c1 2136608 FEKQOOJNTRHFEN-UHFFFAOYSA-N 400.285 3.288 30 50 HGEA COc1ccc(C)cc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 5238237 ASSPKQZAOPQROM-UHFFFAOYSA-N 406.467 3.356 30 50 HGEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 244763853 OWNXLMORTLNWRE-FKAIMOKRSA-N 403.394 3.242 30 50 HGEA COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)C#Cc1ccccc1F 64859063 JAQWSGFNEJJFEJ-VOUHSTLWSA-N 420.521 3.190 30 50 HGEA in-vitro CN1CC(C#N)(C#N)[C@@]2(C(=O)c3cccc4cccc2c34)[C@@]12C(=O)Nc1ccccc12 230179284 BCBDQVDEKGEUGP-JWQCQUIFSA-N 404.429 3.100 30 50 HGEA CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1OC 4115141 LOQOASSEIOXXAY-NRFANRHFSA-N 415.486 3.251 30 50 HGEA COc1cc(/C=N\CC/N=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 17888438 HEQNQXVXIUAFGN-GACBQCINSA-N 416.474 3.276 30 50 HGEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]12C 257359174 YVPGZUWNVLRAKT-RPZQHNFCSA-N 402.462 3.026 30 50 HGEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 17835458 DTCSOTYNSSRGKU-FQEVSTJZSA-N 412.461 3.283 30 50 HGEA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@]132 1772492774 KCIBTQFWUYJMPS-UHXFHOALSA-N 424.585 3.330 30 50 HGEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1 4366467 KFNXGLWFXITWEY-PXLXIMEGSA-N 410.451 3.227 30 50 HGEA COCCN1CCC(CN(Cc2ccncc2)Cc2ccc(C#CCCO)cc2)CC1 55228474 MNZRUOOSJYCYSU-UHFFFAOYSA-N 421.585 3.176 30 50 HGEA C#CCCC1(CCNC(=O)[C@@H]2CCO[C@H]2c2ccnn2-c2ccccc2OC)N=N1 2325893709 VOJPFSQGLGBHSJ-OXQOHEQNSA-N 407.474 3.040 30 50 HGEA