smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 2842892 TVXCDVJAVPNTMB-UHFFFAOYSA-N 477.586 4.129 30 50 JIEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C2/C(=O)Nc3ccc(I)cc32)S1 16267741 RBTLNWAEKJQSTM-PFONDFGASA-N 495.729 4.467 30 50 JIEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 19536314 GWPFFRCJJVYBJB-GOSISDBHSA-N 450.329 4.083 30 50 JIEA biogenic,in-vitro CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253533326 HXJDIWPGVZIJFH-ISAXOMRNSA-N 474.642 4.298 30 50 JIEA biogenic Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1 521836459 BKLJDIJJOOQUFG-UHFFFAOYSA-N 496.424 4.169 30 50 JIEA in-vitro N#Cc1c(C2(c3ccc(Cl)cc3)CC2)nn2c1[nH]c(=O)c1cc(I)ccc12 1501056579 VABPBCMFKJDOHP-UHFFFAOYSA-N 486.700 4.385 30 50 JIEA C=CCn1c(SCCC(=O)NCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 1151976 JHIJUGRQCDHTEU-UHFFFAOYSA-N 499.658 4.303 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1 9176851 ITWCYXJIFRTWRL-OAQYLSRUSA-N 487.394 4.378 30 50 JIEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cc(CN4CCCCC4)cs3)CC2)C1=O 12211982 NUEGIRZSFDVNPW-VWLOTQADSA-N 458.672 4.223 30 50 JIEA C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 12342655 QZWMPGSNTNGTFC-WOJGMQOQSA-N 489.322 4.275 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 13387785 PFMLHIYFELBYOD-FQEVSTJZSA-N 472.881 4.472 30 50 JIEA CCOc1cc(/C=N/Nc2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1 15018638 JKIDSZSTNUSESQ-AFUMVMLFSA-N 459.462 4.255 30 50 JIEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1 20103287 GYWZJOKPQDKCTK-DEOSSOPVSA-N 450.579 4.486 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1 8415616 SOSZQTUEAKTWLF-CDNPAEQRSA-N 495.597 4.471 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 257198799 IMDXPIWXMDFASW-LAYCXTLKSA-N 451.611 4.394 30 50 JIEA biogenic COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 8413954 MGKLDFHVUXBAJG-HSZRJFAPSA-N 477.561 4.350 30 50 JIEA CCOC(=O)c1cnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nc1N 9235849 CURKMZSQWLPXMN-LBPRGKRZSA-N 473.624 4.050 30 50 JIEA C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 19794454 IIJAIRLYGFQBDX-HXUWFJFHSA-N 464.315 4.203 30 50 JIEA C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2c(C(C)=O)c(O)c3c(C)cc(=O)oc3c21 218033643 SGQOEECGSUJWPV-MRXNPFEDSA-N 464.470 4.414 30 50 JIEA biogenic COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1 229877052 RYIKRLYYCPRGED-GIVPXCGWSA-N 480.517 4.236 30 50 JIEA N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1 826802936 QFDFEBORIHYCQS-UHFFFAOYSA-N 450.545 4.391 30 50 JIEA CCCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCOC)cc1OC 6355379 RFGGECNMUMAUPX-QHCPKHFHSA-N 469.534 4.107 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cnn(-c4ccccc4)c3)CC2)C1=O 12206604 YFWUMVBVKWCKLB-SSEXGKCCSA-N 495.627 4.031 30 50 JIEA O=c1[nH]c(=S)[nH]nc1-c1ccccc1/N=C/c1cc(Br)cc(Br)c1O 101373656 GQNPTNCRTTUMLC-FBCYGCLPSA-N 482.157 4.476 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)oc12 8836054 YZDKKJSMDMMDNM-QFIPXVFZSA-N 496.947 4.005 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1 34880949 GBFVLHNWHKULQW-RWQNTZCISA-N 482.621 4.488 30 50 JIEA CCOc1ccc(N/C(=C(\C(=O)C(=O)N2CCOCC2)C(=O)c2ccccc2)c2ccccc2)cc1 100819438 CHQSGTNPKSMRNB-QPLCGJKRSA-N 484.552 4.219 30 50 JIEA COc1cc([C@@H](CC(=O)O)c2c(O)ccc3c2O/C(=C/c2ccc(C)o2)C3=O)cc(OC)c1O 824583233 HYAHTBRGSZYTKT-OVEPSTSESA-N 466.442 4.239 30 50 JIEA biogenic COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(OC)c(OC)c2OC)cc1 1202256 GVEOPPPNMZVZFI-DEOSSOPVSA-N 493.556 4.432 30 50 JIEA CCOC(=O)NC(=O)CSc1nc(-c2ccc(OC)cc2OC)cc(C(F)(F)F)c1C#N 6378729 NEDGZBMLYSQSKP-UHFFFAOYSA-N 469.441 4.021 30 50 JIEA CCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 9761312 DWLAWRWIMSKZHB-IBGZPJMESA-N 468.351 4.188 30 50 JIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cnn(C)c2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 18188740 KLQAQTLSSPJMPT-IBVKSMDESA-N 467.573 4.432 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1OC(C)C 20561253 JBZKLCPZIBYALY-OWSXEPHWSA-N 499.604 4.055 30 50 JIEA COCCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)SC1=Nc1ccccc1 252427668 BFMLOFICKCCFFY-YJMOJNCUSA-N 451.592 4.472 30 50 JIEA CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 253533119 ANTSSEGIZVIIFB-IJUBORFESA-N 492.682 4.005 30 50 JIEA biogenic C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2sc(C)c(C)c2c1=O 1465540 WRMFJJUEGRNHII-UHFFFAOYSA-N 457.577 4.168 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2868547 IPYMLTPPPDRICG-MHECFPHRSA-N 461.518 4.195 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 2879271 WKLHGZWKKWKHAN-UHFFFAOYSA-N 498.004 4.398 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 9272730 GJRMADGOGSFSLB-DKOVKCOZSA-N 464.562 4.024 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 2185847 PCOVJURAVHGLTF-DFBJGRDBSA-N 465.521 4.386 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccs1 8416231 YLONCNDOFMSZHY-CUHUQNRHSA-N 495.597 4.471 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 9020028 GMBMKSUHWHBHGK-KRWDZBQOSA-N 450.716 4.327 30 50 JIEA CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)o2)cc1 16115528 IZXCQPKDLIKBPN-YNYZQSIGSA-N 490.541 4.074 30 50 JIEA C[C@H](NC(=O)C1(n2cc([C@H]3CCCC[C@@H]3O)nn2)CCOCC1)c1ccc(-c2cccc(C#N)c2)cc1 2325853377 NZHJRCPMFYRMGR-FESMNKHTSA-N 499.615 4.218 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Br)OCO2 720028 OLAPMLVTMVPNMP-ZWPURAAJSA-N 485.334 4.409 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Cl 20190874 RFWPPPIMPIACFB-CYFNAFFESA-N 478.010 4.249 30 50 JIEA C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 1133374 LJZUDSFLAMVLKM-UHFFFAOYSA-N 475.328 4.449 30 50 JIEA COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1ccccc1 2521218 LKOWSHNXDHWSBI-DMXJYMIMSA-N 470.934 4.280 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2Br)S1)c1ccc(Cl)cc1 12378832 AOTWSUPWDSRMBA-JKHIYUEESA-N 479.787 4.443 30 50 JIEA CCOC(=O)COc1cc(Br)c(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc1OC 13915092 TUBMEYYNBBZEJP-ZDLGFXPLSA-N 491.363 4.291 30 50 JIEA CCCCCCCCCCn1cc(C[C@@H]2COCCN2C(=O)c2ccn3ncccc23)nn1 1875338394 WHYHLWAFDDGKSK-JOCHJYFZSA-N 452.603 4.150 30 50 JIEA COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 861443 STWVZCZILTWXNP-BTYIYWSLSA-N 475.969 4.380 30 50 JIEA biogenic COc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 1107183 LJEOYORKUIBZCG-QVKFZJNVSA-N 476.367 4.148 30 50 JIEA biogenic,in-vitro C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 8926678 SVSSHPUNEVEACM-AREMUKBSSA-N 490.600 4.169 30 50 JIEA CCn1ncc(S(=O)(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)c1C 20214056 MSGLEKJCZDVYFP-UHFFFAOYSA-N 493.401 4.233 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C 21486954 YTFVZPPINXCBIX-OAQYLSRUSA-N 487.394 4.296 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 240824941 QMMUBINOZXWFCU-IHPHSJBYSA-N 482.290 4.004 30 50 JIEA COc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 2775802 VZIVZUMLDUZGOP-QHCPKHFHSA-N 457.567 4.276 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)nc1C 8915028 MQQCXMSOZSGXFV-MRXNPFEDSA-N 454.529 4.391 30 50 JIEA O=C(O)C[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)NC1=O 9763113 SMGVDKWLPWPDJJ-HGFPGGDJSA-N 496.770 4.078 30 50 JIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(O)c2)C4=O)c(OC)c1 253401251 FMCLWZZYEDBWRI-TXAUKBGOSA-N 474.465 4.475 30 50 JIEA biogenic Cc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6459773 FWPHTQHMJRSUGB-NRFANRHFSA-N 452.463 4.127 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OC(C)C 9312318 LJZBOHJHUHBQFH-VWLOTQADSA-N 496.579 4.222 30 50 JIEA Cc1ccc(-c2nn(CCC#N)cc2C(=O)OCc2nnnn2-c2ccc(OC(F)F)cc2)cc1C 920893601 XUONAYQWQTZJOH-UHFFFAOYSA-N 493.474 4.015 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 2851109 IDSYGEQVTBGGHX-NRFANRHFSA-N 467.570 4.461 30 50 JIEA Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 12533323 OCPCHSJZXLPHNS-MONKAWABSA-N 479.583 4.344 30 50 JIEA Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2cnccn2)C(=O)N1CCc1cccs1 1776002122 RUVWSUKCUPMFIR-CLWLNVICSA-N 465.604 4.358 30 50 JIEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 16247280 YRYOSGLXLMXURW-VWLOTQADSA-N 478.589 4.084 30 50 JIEA C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)[C@H](O)COC(=O)c1ccccc1 71770498 HFSRFISDFFUJHK-SPRNKACUSA-N 480.576 4.357 30 50 JIEA COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 688460 STUBBRIEGLKNQW-JOCHJYFZSA-N 498.377 4.468 30 50 JIEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 2542773 YYKQPZVFPQUSCA-BUVRLJJBSA-N 458.923 4.270 30 50 JIEA CC(C)(c1ccc(OCCCOC[C@H]2CO2)cc1)c1ccc(OCCCOC[C@H]2CO2)cc1 25761007 MROZYFGXESLRQQ-UIOOFZCWSA-N 456.579 4.381 30 50 JIEA CS(=O)(=O)c1ccccc1C(=O)Nc1c(C#N)c2nc3ccccc3nc2n1CCc1ccccc1 1875287333 FMMZYGROUIFRET-UHFFFAOYSA-N 495.564 4.355 30 50 JIEA O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccc3c(c2)OCO3)C1=O)Nc1cccc(O)c1 2325724774 DQOOOYIULSJOFC-WNMDNWPKSA-N 489.553 4.324 30 50 JIEA COC(=O)c1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 2776221 DOCCMPZMQDBPNK-DEOSSOPVSA-N 461.514 4.063 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1 9380341 KOHYNYQLKKYWRX-HXUWFJFHSA-N 474.351 4.381 30 50 JIEA COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)ccc1OCc1ccc(F)cc1 12419405 JKELVLUPNOYWLU-UHFFFAOYSA-N 473.489 4.152 30 50 JIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 1122643 NJCQIHBYYWQTFV-PKOBYXMFSA-N 487.306 4.115 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Br)c2)cc1 9274107 JFWJOKFNHFWSSQ-IBGZPJMESA-N 460.324 4.073 30 50 JIEA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 14985679 PREVSEQKHSABLO-LJAQVGFWSA-N 498.671 4.138 30 50 JIEA CCN1C(=O)[C@H](CC(=O)Nc2ccccc2Br)S/C1=N\c1cccc(OC)c1 8385215 ZONRQSCFHLHKSG-WXVFVKJXSA-N 462.369 4.438 30 50 JIEA C=CCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1C 16247883 OZMBLSJABUURHQ-UOODYVSWSA-N 457.983 4.481 30 50 JIEA COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)cc(OC)c1OC 263586396 UAKFGDVXVATPPC-DUPIZPNJSA-N 459.454 4.165 30 50 JIEA biogenic CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C 2081046293 MFDCFYCYCXICHN-BKFUICIPSA-N 493.648 4.353 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)c(Br)c2)C2=C(CCCC2=O)N1 16392882 ZZCJDYBNNJENJZ-IERDGZPVSA-N 460.368 4.448 30 50 JIEA COc1cc(/C=N\Nc2cccc(C(=O)O)c2)cc(I)c1OC(C)C 32465113 AYRAPNFGUHALEG-JMIUGGIZSA-N 454.264 4.231 30 50 JIEA 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-])cc2Br)o1 252428750 YOLRTDIEYOGEPB-ZQMGNAPOSA-N 482.290 4.004 30 50 JIEA COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 2788632 QJWFRJKBUBGHSN-VWLOTQADSA-N 463.530 4.294 30 50 JIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Br)cc2)cc1OC 9559889 JHMQVWZZQVIMEU-NVXWUHKLSA-N 456.336 4.471 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 13513810 SAZMHBDEKVVGIQ-QFIPXVFZSA-N 470.953 4.031 30 50 JIEA CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 72400457 LFZDKQJJMZRWMV-ZBTAVZRMSA-N 459.605 4.497 30 50 JIEA in-vitro COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1OC(C)=O 1473654 GCAMBJBNUHSMBJ-LSFURLLWSA-N 467.334 4.365 30 50 JIEA O=C(NC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1CCCCC1 95537786 HWIUBIQTSLYEJB-UHFFFAOYSA-N 452.386 4.425 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492143 DXDKYFIPLDXNTI-CKKBOSCISA-N 498.664 4.302 30 50 JIEA CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2Br)S/C1=N\c1cccc(OC)c1 8385219 ZONRQSCFHLHKSG-SLNYWTKHSA-N 462.369 4.438 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 8905314 DBHBCZWKHWORFH-QHCPKHFHSA-N 450.579 4.441 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2cccnc2)cc1 16266370 LKWFPTFNIVBNQD-GOSISDBHSA-N 450.520 4.238 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 20190434 GDALDTMGNWGZOM-GCKAQTDUSA-N 496.000 4.388 30 50 JIEA COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CCC2 688396 KUWJJAQICTVQBH-OAQYLSRUSA-N 468.351 4.459 30 50 JIEA CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC)C(C(C)=O)=C(C)N=2 2185741 PVSMGHBIQGUJPE-ZGOFBEGVSA-N 498.604 4.385 30 50 JIEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 2704425 CBUSSIJMPUZRKY-FCYPAOMHSA-N 496.588 4.126 30 50 JIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Br)cc2)c1 9559981 TZQVTVNQSWZICN-KDOFPFPSSA-N 456.336 4.471 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Br)s2)C2=C(CCCC2=O)N1 19774739 MVIUQYXXPGBSMK-HXPMCKFVSA-N 452.370 4.201 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1ccccc1C 195406223 CIZMOIDETDDVOC-YFXJRYMSSA-N 463.530 4.302 30 50 JIEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)c1 856624 OFPCNEROXTZTFZ-JOCHJYFZSA-N 460.442 4.395 30 50 JIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCO2 15933999 TVGWWTKPNMNGTI-OAQYLSRUSA-N 493.313 4.351 30 50 JIEA COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc(OC)c1OC 263585749 LZYDSIIUIVPLLF-VNAJSCGASA-N 474.465 4.475 30 50 JIEA biogenic CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1cccc2ccccc12 15857563 PDOPIVJXQOHSMH-MNVTYAKESA-N 477.542 4.214 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 95481333 KFVILECOKNVZIX-FQEVSTJZSA-N 484.325 4.453 30 50 JIEA COc1ccc(CN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 100570901 NVZLLDRIIHYVIL-JOCHJYFZSA-N 489.553 4.236 30 50 JIEA CCOC(=O)COc1ccccc1/C=C1\SC(Nc2ccccc2)=C(C(=O)OCC)C1=O 1162797 FPINGLIJGPQNPD-RGEXLXHISA-N 453.516 4.172 30 50 JIEA COc1cccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c1 8413061 AEVMEYWHGGSNEB-NRFANRHFSA-N 468.351 4.459 30 50 JIEA O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 9458295 BLFOKEBJSSQCME-XMMPIXPASA-N 459.473 4.418 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1F 16346332 BSFZBQSJRQJAHK-XDCJIHQESA-N 455.526 4.315 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 4763985 PBIHWTVEZMXLCL-XDCJIHQESA-N 482.533 4.002 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1O 8583697 ZKKIDFWUQTZTLQ-IBGZPJMESA-N 470.319 4.295 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1ccccc1 25781647 HXNYHPVRLQYBSJ-NKKJXINNSA-N 459.542 4.401 30 50 JIEA Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3C=C[C@H]4[C@H]3[C@@H]3[C@@H]2C=C[C@H]3[C@@H]4OS(=O)(=O)c2ccc(C)cc2)cc1 102263383 XZCIFUZDKVXONG-MJJLKFJFSA-N 498.622 4.015 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2776048 VJZWWXLEBTYWSG-AREMUKBSSA-N 477.557 4.432 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(F)cc1 12378801 FILSFLMBQHTQMG-HWYIRHLISA-N 453.326 4.473 30 50 JIEA C=CCN(CC=C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1cccc3cccnc13)C2 15005167 QFRIDROWZKVRGO-UHFFFAOYSA-N 497.642 4.004 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1C 24115960 BPURVBSAJPWCHD-RUZDIDTESA-N 478.589 4.489 30 50 JIEA CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)cc1 713909 LAKPVNFAEIZULJ-QFIPXVFZSA-N 477.517 4.338 30 50 JIEA Cc1ccc(S(=O)(=O)OC2=C([C@@H]3CCC[C@@H]3OS(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 3137235 NLIHUMRBUVFLJF-REWPJTCUSA-N 490.599 4.200 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 9994141 ADKQUDNIYRTOKZ-XMMPIXPASA-N 499.007 4.348 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O 12320075 XVPRMBMIFSKYIR-HRCLSFSHSA-N 497.588 4.280 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 100590280 LBKOTIGYVPHQJZ-IVZQSRNASA-N 469.921 4.137 30 50 JIEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 1109871 AHFULPWKTRKSEN-FQEVSTJZSA-N 495.626 4.091 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 1117731 IBPVCWJVMXAUCP-XXBNENTESA-N 451.519 4.160 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2868545 IPYMLTPPPDRICG-HOYKHHGWSA-N 461.518 4.195 30 50 JIEA C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 9261794 HCUHFVVQOADRHJ-UHFFFAOYSA-N 479.606 4.392 30 50 JIEA COc1ccc(/C=N/N2C(=O)CSC2=S)cc1COc1cccc(Br)c1 13961218 KPAWPTYPEWZXHB-AWQFTUOYSA-N 451.367 4.231 30 50 JIEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1 725291 GHPPWSCTHGRUTD-QGZVFWFLSA-N 451.304 4.212 30 50 JIEA CCOc1c(Br)cc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 1596919 HVEHBCCMWNGCCW-VXLYETTFSA-N 476.190 4.231 30 50 JIEA COC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191879 LIOQLRLLNDUXAR-YUNKPMOVSA-N 451.470 4.018 30 50 JIEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1 3162638 HHOKMTRQVQBIBO-OEAKJJBVSA-N 473.348 4.289 30 50 JIEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 9993278 BEPXUNBFNJBAJV-JOCHJYFZSA-N 471.481 4.066 30 50 JIEA CC(C)C[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257173866 ZPRGIUGLNRKULE-GZOSALMLSA-N 474.642 4.298 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2F)nc1C 8738140 CLIQLJJWXDCMCP-GOSISDBHSA-N 482.489 4.169 30 50 JIEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(CC)cc2)C3)cc([N+](=O)[O-])c1O 16447563 AANALTRGOOHFCW-FUHWJXTLSA-N 450.491 4.266 30 50 JIEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3cccc(C(F)(F)F)c3)o2)cc1 20568814 IMMXJWUKAJAHFQ-MSXFZWOLSA-N 454.426 4.198 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(Cl)c1 239173892 OWICCBYIAMXOGG-JBZDTAIVSA-N 457.954 4.439 30 50 JIEA CC(=O)NCc1ccc(-c2nc(NC(=O)c3ccn(-c4cccc(C#N)c4)n3)sc2C)s1 1875353243 NLCGETRQXUBJLB-UHFFFAOYSA-N 462.560 4.126 30 50 JIEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1 105232145 ZAWPPHRWVHMZSZ-KEWMMQSOSA-N 451.320 4.169 30 50 JIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)ccc1O 263585889 NOGKELOCLVEIJP-OYPWENPISA-N 472.449 4.229 30 50 JIEA biogenic C=C(Cl)CSc1nnc(CNC(=O)c2ccc(N3CCCC3=O)cc2)n1-c1ccc(OC)cc1 12243520 BQWVZGKUXNRMOI-UHFFFAOYSA-N 498.008 4.177 30 50 JIEA N#C[C@@H](c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1 43198518 XCPPIJCBCWUBNT-FQEVSTJZSA-N 457.559 4.153 30 50 JIEA in-man COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)cc1 95532328 BVFLEISCLFDYMQ-OAQYLSRUSA-N 496.361 4.323 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@@]43C)[C@H]1CC[C@@H]2O 257199118 TYKFEXUMKYRDSZ-LAYCXTLKSA-N 451.611 4.394 30 50 JIEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 627059 OKJVKFOMUFDMEO-GOSISDBHSA-N 464.356 4.330 30 50 JIEA C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 8828881 DHJFVJMVUKDWLC-GOSISDBHSA-N 482.606 4.072 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 8837281 WRAIIOPQRUOBOV-FQEVSTJZSA-N 465.849 4.435 30 50 JIEA COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1OC 12342944 SDXCLMMUMKNOCT-NUJZUDFISA-N 494.621 4.456 30 50 JIEA C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sccc1C(=O)OC 20220955 NAORRYBEMYUWFI-UHFFFAOYSA-N 478.983 4.275 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 20562253 FYKDCUNGPXEVAM-IQGLISFBSA-N 462.546 4.001 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCc1ccccc1 4042849 KAWZYBYQVFFWKB-RUZDIDTESA-N 471.557 4.109 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1 9994305 QAVLKQAUNOFPAM-RUZDIDTESA-N 496.579 4.224 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@H]1CC[C@@H]2O 257372837 MQOLTHRQNSEHNK-JHPVIWOESA-N 496.648 4.453 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 8856832 LKTTWIKVNNJGAG-QHCPKHFHSA-N 467.518 4.236 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1OC 9068544 QGUHGEVNQDYWSX-NRFANRHFSA-N 459.926 4.362 30 50 JIEA CC(=O)[C@@H]1[C@@H](c2ccccc2I)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 1051179 XYKXLHPMZWXPPW-NJDAHSKKSA-N 465.294 4.282 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1 2727176 AUHXITGJGPKVRN-HXOBKFHXSA-N 453.560 4.308 30 50 JIEA CCOC(=O)c1cnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nc1N 9235846 CURKMZSQWLPXMN-GFCCVEGCSA-N 473.624 4.050 30 50 JIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)c(OC)c1 9271466 XIYANVHPBFQKEI-LJQANCHMSA-N 458.308 4.231 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 16212945 CDZPWFNUXIOKDP-XMMPIXPASA-N 477.513 4.482 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 627052 OKJVKFOMUFDMEO-SFHVURJKSA-N 464.356 4.330 30 50 JIEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O 1788056 HVCLWDPWOARGIX-CYVLTUHYSA-N 462.600 4.045 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1Cl 2806092 RFWPPPIMPIACFB-VIZZQPHQSA-N 478.010 4.249 30 50 JIEA COc1cccc(NC(CCCN2C(=O)c3ccccc3C2=O)=C2C(=O)CC(C)(C)CC2=O)c1 12402130 WALGNCLXOQILSA-UHFFFAOYSA-N 460.530 4.396 30 50 JIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCO2 15934000 TVGWWTKPNMNGTI-NRFANRHFSA-N 493.313 4.351 30 50 JIEA C=CCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3ccc(C)cn3c2=O)SC1=S 2390549 HFWKHYDWSVSEBK-UNOMPAQXSA-N 462.600 4.311 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1C 9046817 VPOBTMVTQHDLAD-NRFANRHFSA-N 487.394 4.296 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 9262013 LNLVDBPBYRROJZ-INIZCTEOSA-N 483.569 4.224 30 50 JIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc([N+](=O)[O-])ccc2Cl)c1 20228860 VKRWMCVDMATJIH-SJCJKPOMSA-N 456.882 4.270 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 944671 VHJIASCNHCBIPV-CQSZACIVSA-N 483.615 4.286 30 50 JIEA CCOC(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4Cl)o3)nc2C#N)CC1 1775964758 BPSZPBNHMWXGIW-UHFFFAOYSA-N 456.886 4.317 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(OC)c2OC)nc1C 9185684 JFEOYSRIFOKNIX-SFHVURJKSA-N 494.525 4.038 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(CCCc3ccccc3)CC2)C1=O 12154594 MIRXLELUNDHZSP-GDLZYMKVSA-N 457.618 4.278 30 50 JIEA C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1 20572667 XFYNDHJWFOTHLZ-YSMPRRRNSA-N 475.929 4.199 30 50 JIEA CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O 170013382 GGSYPPKCJLBSRP-UHFFFAOYSA-N 494.372 4.185 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc(Br)ccc1O 2854551 WJCBODASALNCNL-UHFFFAOYSA-N 475.368 4.339 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 9122105 YCBGMYAFSHBHRU-HXUWFJFHSA-N 484.325 4.453 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)ccc1OC(C)=O 16294003 JNOIEHKEUITTCR-OSPHWJPCSA-N 465.502 4.138 30 50 JIEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C 16805473 ZLNUFVYLQMTZPN-IBGZPJMESA-N 493.516 4.420 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C 34888666 RSRJUAXAGIPFFL-QPJICYPMSA-N 455.551 4.040 30 50 JIEA C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 2936397 AVKXCDSWLPVFOM-OQLLNIDSSA-N 491.725 4.342 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1cccs1 16266359 WRNJHSXRDSYLPA-LXBDKUERSA-N 465.571 4.462 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 253533126 BEHVDOBUKFSOBR-DXTRMDDQSA-N 475.633 4.398 30 50 JIEA biogenic O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 8926486 UQBLFWJEDMZODF-HXUWFJFHSA-N 472.881 4.472 30 50 JIEA FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I 95707739 JILAKKYYZPDQBE-UHFFFAOYSA-N 453.836 4.313 30 50 JIEA in-vitro Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 20064837 DGQVBIMWXPJFMT-XMMPIXPASA-N 450.579 4.478 30 50 JIEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(C)cc2)c1C 20193211 SUGMBLPFFUXWGD-XMMPIXPASA-N 495.620 4.427 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20233139 YNXZWAXGNOIPHW-HSZRJFAPSA-N 452.551 4.463 30 50 JIEA CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 253533117 ANTSSEGIZVIIFB-CXEBFRACSA-N 492.682 4.005 30 50 JIEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 6196239 NXLGNTCXTFWSHB-LJQANCHMSA-N 451.504 4.037 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 8818175 DMRBTFLBEYFSSO-FQEVSTJZSA-N 466.881 4.113 30 50 JIEA Cc1cc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)c(C)c1 15768990 TYGRNDKPKHXSEH-HSZRJFAPSA-N 494.544 4.181 30 50 JIEA COc1ccc(Br)cc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 1107185 LJEOYORKUIBZCG-YCRPNKLZSA-N 476.367 4.148 30 50 JIEA biogenic,in-vitro C=CCN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 2187732 OBFRBSYBIWPVFR-AMZMEHNNSA-N 473.164 4.078 30 50 JIEA C=CCn1c(-c2cc(F)ccc2Br)nnc1N1CCO[C@@H](c2nnc(C(C)C)o2)C1 1705886594 HFDKCEYCKRNTCG-MRXNPFEDSA-N 477.338 4.117 30 50 JIEA Cc1nc([C@@H]2CCCN(C(=O)c3cccc(CNc4ncccc4C#N)c3)C2)oc1C(=O)N1CCCC1 2325757704 RONCNMJCPWDSJG-HSZRJFAPSA-N 498.587 4.118 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 19885262 GUWBIRFVMMTVQW-XMMPIXPASA-N 493.560 4.388 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1 24081316 KRKMAGKRTKKYOL-RUZDIDTESA-N 478.589 4.489 30 50 JIEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc2c(c1)OCCO2 218474106 FQFOJSOXGZCSET-UHFFFAOYSA-N 470.348 4.060 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br 647124 FWVPGAPVCNBAAJ-LJQANCHMSA-N 464.356 4.243 30 50 JIEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 1121473 OXJTZSOYRYVNTH-FPOVZHCZSA-N 485.378 4.272 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2 15724108 DVEHJTUPSLZLTP-OAQYLSRUSA-N 471.893 4.292 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCCc4cccc(C(=O)O)c43)C[C@H]1C)C2=O 824567509 VROXETOCIJXQBH-SRGMZFCMSA-N 497.931 4.315 30 50 JIEA biogenic C=CCOc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 2216944 QSAHVOJSNWUZIR-HKWRFOASSA-N 463.584 4.455 30 50 JIEA C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 2887230 XYABAYSYDNMOLF-UHFFFAOYSA-N 465.579 4.002 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1)c1cccs1 91323626 GFPYXTPVQFPMRH-GOSISDBHSA-N 472.364 4.376 30 50 JIEA CC(C)n1ncc2c(C(=O)NC[C@@H](C)c3noc(-c4ccc(C#N)s4)n3)cc(C3CC3)nc21 1875358740 IKHZIOQQNRBVSI-CYBMUJFWSA-N 461.551 4.406 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 8816714 QNVBEJMESCEMAY-IBGZPJMESA-N 480.502 4.325 30 50 JIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 20258957 VSLPOVXEKZCGAA-GJZGRUSLSA-N 456.882 4.270 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 101922371 RVQLZXLEQJXUMT-FQQGMQMYSA-N 469.578 4.430 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 8779306 PQHAZEADUJQLJW-INIZCTEOSA-N 499.526 4.381 30 50 JIEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cccc(-n2cc(NC(=O)Cc3cccc(C)c3)cn2)c1 12164452 UOASGGMVNKZFIM-OAQYLSRUSA-N 472.589 4.364 30 50 JIEA COc1ccc(NC2=C(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(=O)CC(C)(C)C2)cc1 12402103 OHXVKMNOKGFLKM-UHFFFAOYSA-N 460.530 4.396 30 50 JIEA COc1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC(C)=O 239235730 WOVMFNKIOQCQAO-UHFFFAOYSA-N 471.557 4.351 30 50 JIEA C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)[C@@H](O)COC(=O)c1ccccc1 257356286 HFSRFISDFFUJHK-ZTMRXGJFSA-N 480.576 4.357 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 2775247 LQGCXFWAVHMGTA-HFZDXXHNSA-N 460.574 4.304 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 8926487 UQBLFWJEDMZODF-FQEVSTJZSA-N 472.881 4.472 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Br)c1 9358825 IOSCUOZHVWCJEK-HXUWFJFHSA-N 474.351 4.381 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 9994256 LPGYNCYUCDGDDU-VWLOTQADSA-N 478.589 4.003 30 50 JIEA COc1ccc(S(=O)(=O)Oc2ccc(/N=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc1 100352034 PCWYKZZJCUHYDI-BUVRLJJBSA-N 457.504 4.239 30 50 JIEA CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)c1 100829993 DMIIDXSDAPTVHQ-QXMHVHEDSA-N 464.499 4.227 30 50 JIEA O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253398055 BVOXWOFOSOIAQW-SSVUZXLWSA-N 484.460 4.286 30 50 JIEA biogenic CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492427 KCHDMFBZVUPXBR-NMNSTGHASA-N 493.648 4.353 30 50 JIEA C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(Cl)cc1 1123548 QUCCUCFXCBIPMV-UEAMBXKFSA-N 457.939 4.273 30 50 JIEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1 2531500 LYGYLRHAVFKNHP-KOEQRZSOSA-N 468.531 4.016 30 50 JIEA C#Cc1cccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3OC)c1 12156026 ZAXHOKXKUWFCLA-WDYNHAJCSA-N 494.591 4.107 30 50 JIEA COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2C)c1 12417119 YDKRCFZSNCWHBQ-XZHXWOGCSA-N 469.897 4.453 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1 96304925 RJYROGHSKYAJHK-HSZRJFAPSA-N 463.509 4.480 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(OC)c1 239412414 SQXGPCUEEPWHLF-LDLFBNOTSA-N 467.562 4.184 30 50 JIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 263586678 WWNSZLONBJDVRZ-NLIBPXKJSA-N 470.433 4.259 30 50 JIEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 2185845 PCOVJURAVHGLTF-CLOONOSVSA-N 465.521 4.386 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 2788631 QJWFRJKBUBGHSN-RUZDIDTESA-N 463.530 4.294 30 50 JIEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S 9438766 BOSBKPBVWDTBQZ-HNENSFHCSA-N 469.975 4.083 30 50 JIEA COc1c(F)c(F)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(F)c1F 12858663 NEDBFQCYYAPNAF-UHFFFAOYSA-N 481.324 4.141 30 50 JIEA COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 19770848 UMLLNJDTEJNYEB-RUZDIDTESA-N 477.557 4.466 30 50 JIEA Cc1cc(NC(=O)[C@H](OC(=O)[C@H](/N=C(/O)c2ccccc2)c2ccccc2)c2ccccc2)no1 328592441 JZUMVQOKIBKTSB-DNQXCXABSA-N 469.497 4.952 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1155851 YWEGGKVGGIAPIL-LMKMVOKYSA-N 493.556 4.256 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)nnc1-c1ccccc1O 2858966 VAIKVQSVVIKVPZ-UHFFFAOYSA-N 472.954 4.398 30 50 JIEA C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC 2971344 RXAGSQRQGUYOFT-SFQUDFHCSA-N 487.375 4.244 30 50 JIEA C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1ccc(F)cc1 12343037 NCPNPQGRSGNQMX-CRUCUMJDSA-N 453.326 4.446 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(OC)c1 239275175 BGUJGTXHPFOPOP-BQNIGPCOSA-N 497.588 4.193 30 50 JIEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc(OC)c(O)c(OC)c2)CC(=O)O3)C1=O 263585375 HXPNWIQRDVGAMS-ATDNGYSZSA-N 474.465 4.475 30 50 JIEA biogenic CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4786979 LSHYOYLYXFGSJF-GJULWVSJSA-N 455.551 4.040 30 50 JIEA COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)cc3C)N(C[C@H]3CCCO3)C2=O)c(OC)c1 138241777 BIELPHVQEYZNTG-KMRXIFEPSA-N 497.617 4.460 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl 169693523 DNXUUSKCGQMNKF-FNOLHALHSA-N 463.933 4.434 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1 1154590 VQDKFMXQUNNPDO-QHCPKHFHSA-N 463.509 4.478 30 50 JIEA CCCC[C@@]1(OC)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)O1 257357254 MWJVERXLRJKQMN-QMUUSIFXSA-N 458.595 4.110 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3nc4ccc(C)cc4[nH]3)C[C@@H]1C)C2=O 888089385 YSDSCWQWNXIIKW-CANCMXDXSA-N 481.936 4.138 30 50 JIEA C=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(Cl)ccc1N1C[C@H](C)C(O)[C@@H](C)C1 1875343220 UMQJYLHNVRDELX-ROUUACIJSA-N 474.026 4.042 30 50 JIEA Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 1108967 RWFCBNPDTMVIAI-XMMPIXPASA-N 495.495 4.262 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C 8741030 UAZPKJFISWSKHY-INIZCTEOSA-N 456.451 4.062 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 12320157 PXZHVBDNQFBZRQ-VXWZWFMZSA-N 499.604 4.058 30 50 JIEA COc1ccc(N/N=C(/Sc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)c2ccncc2)cc1 25579866 DBWRBPMYNJEDJL-YYADALCUSA-N 476.474 4.449 30 50 JIEA CCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 253533821 NKPJKKKVDRKVPY-WEIJHANHSA-N 472.622 4.079 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)nc1C 1153099 WEBLSTNWJOYMPJ-SFHVURJKSA-N 464.499 4.030 30 50 JIEA Cc1ccc(S(=O)(=O)OC2=C([C@H]3CCC[C@H]3OS(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 3137238 NLIHUMRBUVFLJF-NFBKMPQASA-N 490.599 4.200 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)cc1 217848923 OMYOEXNJJCVBQO-JJUBJSHISA-N 472.449 4.216 30 50 JIEA biogenic COCCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)c(Cl)c1 1875347305 SXECBXAZVMEQQG-PGRDOPGGSA-N 460.361 4.060 30 50 JIEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 8871740 TYSCPNXKEZTGJM-HXUWFJFHSA-N 479.335 4.043 30 50 JIEA CC(C)(C)OC(=O)N1CCC(COc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2C#N)CC1 170008753 LHCARNAYGCGYJS-UHFFFAOYSA-N 460.355 4.022 30 50 JIEA O=[N+]([O-])c1cccc(Nc2nc(OCC(F)(F)C(F)F)nc(OC(F)(F)C(F)F)n2)c1 2975506 HULWJYDVSLKJJX-UHFFFAOYSA-N 463.241 4.039 30 50 JIEA biogenic O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9358473 NUUFTAJIVNQGJC-KRWDZBQOSA-N 450.716 4.063 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 9358556 IZGSESYTAUKZPD-LJQANCHMSA-N 460.324 4.073 30 50 JIEA N#Cc1c(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)sc2c1CCCCCC2 16275698 RWISOAKEHHNJNT-UHFFFAOYSA-N 480.615 4.389 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Br)s2)C2=C(CCCC2=O)N1 19774743 MVIUQYXXPGBSMK-BUXKBTBVSA-N 452.370 4.201 30 50 JIEA C=C(C)CN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1cc(Cl)ccc1O)C2 20995663 PNOJVVLLOVHJFJ-UHFFFAOYSA-N 499.054 4.039 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1C 24081327 UGHBXQJESUAXCJ-XMMPIXPASA-N 466.578 4.322 30 50 JIEA C#CCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C(F)(F)F)cc1OCC 55501570 HRCLDZXRKFAQFM-BOPFTXTBSA-N 458.392 4.144 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 4764421 JETLWVKSVWTZGC-FOPRYUNUSA-N 491.968 4.009 30 50 JIEA C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1cccc(OCc2ccccc2)c1 8872335 LMLYNAKGQNIBCW-TURZUDJPSA-N 481.560 4.477 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 9241071 NVQQOIVJJVNYKT-GOSISDBHSA-N 493.497 4.319 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1 9993470 LKCOLLWZSDNVNP-UEVCKROQSA-N 495.597 4.471 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1 20219396 ZGUSQPMJNFBCEA-QFIPXVFZSA-N 463.534 4.147 30 50 JIEA N#CCC1(CN2C(=O)CCc3cc(NC(=O)N[C@@H](CCO)c4ccc(F)cc4)ccc32)CC1 1875326387 ITGDRSZSAYGERR-NRFANRHFSA-N 450.514 4.044 30 50 JIEA Cc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccc(F)cc1 1176989 CLHUMFVVQXQMPS-ODDBZWQPSA-N 463.538 4.184 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 16212942 CDZPWFNUXIOKDP-DEOSSOPVSA-N 477.513 4.482 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)ccc1OC(C)=O 16294000 JNOIEHKEUITTCR-XDHUDOTRSA-N 465.502 4.138 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1ccsc1 35354273 IQTOOCPCQKQQGC-CWFSZBLJSA-N 455.532 4.055 30 50 JIEA 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-])cc2Br)o1 252428749 YOLRTDIEYOGEPB-MCNNDOJHSA-N 482.290 4.004 30 50 JIEA Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3C=C[C@@H]4[C@@H]3[C@@H]3[C@H](C=C[C@@H]23)[C@H]4OS(=O)(=O)c2ccc(C)cc2)cc1 257359031 XZCIFUZDKVXONG-PDLYPPGISA-N 498.622 4.015 30 50 JIEA CC1(C)OB(c2ccc3c(C4CCN(S(=O)(=O)c5ccccc5)CC4)c[nH]c3c2)OC1(C)C 1772572626 AYAPHJMQEDJFBZ-UHFFFAOYSA-N 466.412 4.035 30 50 JIEA COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2C)c1 8867179 YDKRCFZSNCWHBQ-PHFYZZCHSA-N 469.897 4.453 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8987803 GZJQEKZACJXZFF-HSZRJFAPSA-N 490.516 4.249 30 50 JIEA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)C#Cc1ccccc1 11790273 VAJCSKPSHIVYKS-UHFFFAOYSA-N 464.525 4.284 30 50 JIEA O=C(C=CNc1ccc(S(=O)(=O)N=c2cnc3ccccc3[nH]2)cc1)c1ccc(Cl)s1 2049286384 GRSUCEKPXIOQTG-UHFFFAOYSA-N 470.963 4.376 30 50 JIEA C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccn1 2544577 PLSCIEWXYUUSIX-UHFFFAOYSA-N 466.311 4.298 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2925277 NUAFAKFRFRZJAG-LJQANCHMSA-N 451.972 4.318 30 50 JIEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(C)c(C)c3)CC2)C1=O 12200326 CMUCLLYSKBGCCT-MUUNZHRXSA-N 461.581 4.211 30 50 JIEA C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccc(OC)cc2)SC1=S 13940374 UBTUCHJLYMMYCO-ZHZULCJRSA-N 472.544 4.448 30 50 JIEA CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 4212943 HHJIUUAMYGBVSD-YTFFSALGSA-N 478.576 4.470 30 50 JIEA in-man C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1 16400991 YAPJNGORGBIPAX-UHFFFAOYSA-N 491.613 4.307 30 50 JIEA C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 1058347 QYIKMRFIVXDWQT-UHFFFAOYSA-N 466.563 4.177 30 50 JIEA O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cccc([N+](=O)[O-])c1 2815103 BJMQOAZTAFDFRJ-UHFFFAOYSA-N 474.292 4.360 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 5226160 RFIFEDNHPJIVER-BXKMTCNYSA-N 477.557 4.428 30 50 JIEA biogenic C=C(C)CN(CC)C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N2CCCC[C@@H]2CC)c1=O 15004628 QJDIMAJITALZJC-QFIPXVFZSA-N 479.621 4.348 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 1112114 HQBLEFMSMPYVQT-QHCPKHFHSA-N 487.512 4.315 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 9985838 GXTODJKJACOUGL-MZNJEOGPSA-N 483.586 4.404 30 50 JIEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(O)cc1 100819801 TWKUFYSRAJGFIL-LRWZUSMTSA-N 460.353 4.301 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C2=O)cc1 263584915 CCVRRGXHUUVLJF-CIQOZVAXSA-N 474.465 4.475 30 50 JIEA biogenic CN(CCCc1[nH][nH]c(=N)c1C#N)C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1875333504 YESLIRNSQZGIHV-IBGZPJMESA-N 475.984 4.235 30 50 JIEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1cccnc1 6154177 FBJBSTFBCUPJRV-UHFFFAOYSA-N 468.633 4.170 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1 12384019 MMJHSNNEXPWCGU-OAHLLOKOSA-N 455.971 4.339 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 20081326 DBKQEFVHYAEHIP-FQEVSTJZSA-N 472.881 4.472 30 50 JIEA CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O 231374665 WRUWGLUCNBMGPS-UHFFFAOYSA-N 497.564 4.051 30 50 JIEA in-vitro COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Br)c(O)c(OC)c2)cc1 9560057 UAVIKYRNXPTPOK-CJNGLKHVSA-N 472.335 4.176 30 50 JIEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3c(F)cccc3Cl)CC2)C1=O 12156844 UJHOTCDMLWKNOH-AREMUKBSSA-N 485.962 4.387 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC(C)=O)cc1 1427476 FVFZCKYBBCRODP-CJAUYULYSA-N 461.514 4.155 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](c2cccs2)C3)cc1 12411753 BBOWFRUIVGNEAM-WTOYTKOKSA-N 481.570 4.081 30 50 JIEA O=C1/C(=N/Nc2ccccc2F)c2ccccc2N1CN1CCN(C/C=C/c2ccccc2)CC1 22828746 WRDYUQLBDGRXTO-NMJUNFTGSA-N 469.564 4.277 30 50 JIEA COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC 2775600 AXXWFYHRQJBHND-DEOSSOPVSA-N 493.556 4.303 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1 169620962 LLIBYVWJHVWPSG-UEVCKROQSA-N 495.959 4.282 30 50 JIEA CCOC(=O)COc1c(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC 8829859 GZUFQERJZLWLPE-JOCHJYFZSA-N 488.993 4.200 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 100590273 LBKOTIGYVPHQJZ-NYHFZMIOSA-N 469.921 4.137 30 50 JIEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)n(CCc3ccc(O)c(O)c3)c(C)cc2=O)cc1 409414058 MTEFWSRFMHQYEP-JOCHJYFZSA-N 493.556 4.166 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Br)c2)s1 637786 QGJGNKXIRVYVLL-INIZCTEOSA-N 456.321 4.392 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1I 823479 DQRGDTRFCRWMDX-QGZVFWFLSA-N 451.304 4.068 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 6459014 BTNZWTJRMDAFSI-QFIPXVFZSA-N 471.481 4.066 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(I)cc1 9066573 BBXLOEQZRPHZLQ-KRWDZBQOSA-N 497.716 4.169 30 50 JIEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3cccc(Cl)c3)c2)cc1 32573527 VEMCGGDEBULUIE-OYKKKHCWSA-N 460.939 4.249 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C 702673 KKYRIENAFXQNJP-SFHVURJKSA-N 481.505 4.254 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2[N+](=O)[O-])cc1 8854953 PCGUOESCPVLRLK-NRFANRHFSA-N 452.463 4.127 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1 13582492 GRFNDSMMXFEBPJ-XMMPIXPASA-N 465.594 4.345 30 50 JIEA CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O 245255882 MEUSNGMLZAMARN-ABYVZCGDSA-N 473.695 4.208 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 5226154 RFIFEDNHPJIVER-XDHUDOTRSA-N 477.557 4.428 30 50 JIEA biogenic CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 9177943 YQDHAWQKCYRTHX-KRWDZBQOSA-N 497.485 4.221 30 50 JIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 11963680 WOKFSWZIPDZKBD-SSEXGKCCSA-N 485.628 4.170 30 50 JIEA CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1cc(OC)c(Cl)cc1OC 16247852 FNHQPNVMYMFEKM-GOTYSUTNSA-N 492.941 4.246 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 96101651 NOOACHUODIYYDO-QHCPKHFHSA-N 479.508 4.098 30 50 JIEA Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 116455785 YJDKXQQEMGFEGN-FQEVSTJZSA-N 472.467 4.073 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492165 INPMONBEAXDEKQ-DQQXXJMMSA-N 498.664 4.302 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O 1155555 QHZOHZBHIWKGQK-PUAOIOHZSA-N 471.509 4.336 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2)c(Br)c1 239135371 LDUMHHQYGHDMDV-XEAGOBSMSA-N 477.358 4.415 30 50 JIEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 13120456 JXAFLRQUEUHKRQ-XMMPIXPASA-N 466.553 4.250 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1Cl 9042923 BXNCWQKADVZTRQ-QFIPXVFZSA-N 472.969 4.277 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9236791 VZVXWPVKRFMIJU-FQEVSTJZSA-N 466.515 4.342 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O 12379142 CGLWXRVTHSRTOX-UHFFFAOYSA-N 490.339 4.238 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 13614791 NEWOSNGZBCRNPE-JOCHJYFZSA-N 472.969 4.277 30 50 JIEA COCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)c(Cl)c1 1875347304 SXECBXAZVMEQQG-GCJKJVERSA-N 460.361 4.060 30 50 JIEA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 827259 VKXNIAWKFHPGRL-UHFFFAOYSA-N 452.001 4.435 30 50 JIEA C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1 13108526 ZWLZMDAILFCXRX-UCQKPKSFSA-N 476.352 4.305 30 50 JIEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 13568546 KNLWFVRLSIPHJB-QFBILLFUSA-N 451.519 4.115 30 50 JIEA C#CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 19804616 CRHALUPPLJYMKZ-FQEVSTJZSA-N 494.341 4.211 30 50 JIEA C=CCN1C(=O)/C(=C(\S)N(CC)c2ccccc2C)SC1=NS(=O)(=O)c1ccccc1 1857801042 BYPPWDATEMCKEA-CUCKYGFWSA-N 473.645 4.427 30 50 JIEA C=C[C@H]1[C@H]2CC[C@@H]3[C@@H]4CC=CC(=O)NCCC[C@H]5C(O)=C(C(=O)C=C[C@@H]4C[C@H]3[C@@H]2C[C@H]1C)C(=O)N5C 2332918077 FKFARFSGJXMIRP-WCKGRVQSSA-N 492.660 4.357 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1C 4767447 BTFFUCTYMKXPFG-YROCYRMSSA-N 451.563 4.484 30 50 JIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3cccc(OC)c3)CC2)C1=O 12208301 ZEBSUFUIHWKUQH-GDLZYMKVSA-N 473.617 4.244 30 50 JIEA O=C(O)C[C@@H]1S/C(=N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)NC1=O 12464932 OOMHVLHYWTUDTL-GRMYTIJRSA-N 467.934 4.468 30 50 JIEA COc1ccc(Br)cc1[C@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)CCC2 2190472 UGVIXFSFZZKJMA-NRFANRHFSA-N 478.383 4.394 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)c([N+](=O)[O-])c1 4763989 PBIHWTVEZMXLCL-VQUVXCFPSA-N 482.533 4.002 30 50 JIEA C=CCN1C(=O)[C@H](Cc2ccc(OCC)cc2)S/C1=N/N=C/c1ccc(OC)c(OC)c1 11565526 RPMIENGBQFAITJ-AKFYTOGBSA-N 453.564 4.165 30 50 JIEA COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)ccc1OCc1ccccc1 12419514 OSCCWVOGAMOUFH-UHFFFAOYSA-N 455.499 4.013 30 50 JIEA CCOC(=O)/C(=N\Nc1ccc(C(C)=O)cc1)C(=O)CSc1ccc(Br)cc1 15636966 BQNKWIIZGTULRH-NMWGTECJSA-N 463.353 4.344 30 50 JIEA C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1OC 65361983 AKRUOOQUNKZCFI-IBGZPJMESA-N 474.565 4.009 30 50 JIEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 1122633 NJCQIHBYYWQTFV-MJGOQNOKSA-N 487.306 4.115 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6458609 YECIGRPTMUIAMM-JOCHJYFZSA-N 482.489 4.217 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 19885261 GUWBIRFVMMTVQW-DEOSSOPVSA-N 493.560 4.388 30 50 JIEA CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O 245255885 MEUSNGMLZAMARN-PUHDZGQXSA-N 473.695 4.208 30 50 JIEA O=C(C[N@@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54)c1ccc(Cl)cc1 252461478 MSYMCKLPOMNBQJ-ACMTVGRCSA-N 488.007 4.144 30 50 JIEA biogenic Cc1nc([C@H]2CCCN(C(=O)c3cccc(CNc4ncccc4C#N)c3)C2)oc1C(=O)N1CCCC1 2325757705 RONCNMJCPWDSJG-QHCPKHFHSA-N 498.587 4.118 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1186184 SRLOTLLUBBXQCC-FQEVSTJZSA-N 483.322 4.359 30 50 JIEA C/C(=N\N=C(/N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Br)s1 12378763 MFMDSJJFMHIRRB-FCQRQVBFSA-N 485.816 4.268 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(F)cc1 239403146 RNNSJADHJLSWKM-CFJRQAHESA-N 493.531 4.061 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccs1 195752849 RALJNBDTLUUGNV-OSGPJOMKSA-N 451.544 4.105 30 50 JIEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C2=O)cc1 217772500 CCVRRGXHUUVLJF-WVCJYUAVSA-N 474.465 4.475 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)c(OC)c1OC 253412622 ROFXAQRIUKHIBC-LELXDKESSA-N 459.454 4.165 30 50 JIEA biogenic O=C1/C(=C/C=C/c2ccccc2)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 886024158 NLCCTPSGZQKVPY-JOJKZKAGSA-N 466.537 4.346 30 50 JIEA COc1cccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 1204227 JWTBTBOQPLDZFB-ZHRRBRCNSA-N 455.551 4.030 30 50 JIEA Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1 2532202 GBZGZKFVYKMOAC-OEAKJJBVSA-N 473.348 4.289 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1 2727178 AUHXITGJGPKVRN-SBUREZEXSA-N 453.560 4.308 30 50 JIEA O=S(=O)(N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)C(F)(F)F)C(F)(F)F 100542084 PMOOZXOOCVDNJB-UHFFFAOYSA-N 493.247 4.230 30 50 JIEA C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 628424 VJDMFSYPFUOITN-MRXNPFEDSA-N 453.633 4.220 30 50 JIEA C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 2852478 VUVYDOUQLNITGA-UHFFFAOYSA-N 471.380 4.132 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 6143927 IGSBBOYPTIMRJA-INIZCTEOSA-N 456.867 4.191 30 50 JIEA COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)ccc1OCc1ccccc1F 12419612 JDRSFFXGLSXFQA-UHFFFAOYSA-N 473.489 4.152 30 50 JIEA Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(Cl)c(Cl)c2)NCCCN2CCCC2=O)n1 12446208 ULPULBNCHZUXIA-UHFFFAOYSA-N 478.384 4.002 30 50 JIEA C=CCn1c(CN(C)Cc2cccn2-c2ccc(Cl)cn2)nnc1SC[C@H]1CCCO1 14998857 FVMWYPROXIAABO-LJQANCHMSA-N 459.019 4.206 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1 2769443 KTGRMVNCVHHJSP-XMMPIXPASA-N 496.491 4.462 30 50 JIEA CC(=O)Nc1ccc([C@H](O)/C(=N\Nc2ccccc2)c2nc3ccc(Cl)cc3nc2O)cc1 5398777 SZNRUTIHVHGPNM-AJHGIXBPSA-N 461.909 4.497 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(OC)c(C)c3C)CC2)C1=O 12154423 DNMBJOHUPGZJKY-SSEXGKCCSA-N 487.644 4.471 30 50 JIEA C#CCN1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OCC)c2)C1=O 1166490 MFISQPWCLTZBKN-XNTDXEJSSA-N 471.316 4.147 30 50 JIEA CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccncc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 2863598 MRQNKKIUDRRYCH-VWLOTQADSA-N 479.458 4.312 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 13535208 MLZKSFRUUTVLBD-VWLOTQADSA-N 496.604 4.417 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(O)c1 239174648 QJDKWDOJWJASOQ-LDLFBNOTSA-N 467.562 4.271 30 50 JIEA O=C(N=C1SC2=C(CCCC2)C1=C(O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1 2082931242 QSAMJGQJQQROIC-CQSZACIVSA-N 497.436 4.109 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(OC)c1 12320044 BGUJGTXHPFOPOP-PPYUERFYSA-N 497.588 4.193 30 50 JIEA C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 2859381 CZUGNQHJUYWSRF-UHFFFAOYSA-N 458.927 4.126 30 50 JIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2cc(OC)ccc2OC)n1C 12149263 AIWULDYIEPSNAY-IBGZPJMESA-N 472.998 4.391 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 19761446 NUAFAKFRFRZJAG-IBGZPJMESA-N 451.972 4.318 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCCC)cc1 35898408 UQQYGZXDZOQGCE-BSDZUQITSA-N 499.604 4.058 30 50 JIEA O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ON1C(=O)CCC1=O 95537662 ATDSDUMFZUDFRA-UHFFFAOYSA-N 489.184 4.113 30 50 JIEA CCCCCCCCCn1c(N/N=C(/C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 101461075 RFTUSHSONWALDR-PKAZHMFMSA-N 454.575 4.019 30 50 JIEA CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 657422 VRWPBYSMIUZARH-BUVRLJJBSA-N 458.923 4.270 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1 2806062 JDQJKZQPGHIMIQ-UZUQRXQVSA-N 453.560 4.308 30 50 JIEA C=CCn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cccc(Br)c1 3002151 QYMXELKMVUZXOD-UHFFFAOYSA-N 473.396 4.181 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC 20562147 WEZMTGIXTGJHGJ-CHJPCADRSA-N 485.577 4.049 30 50 JIEA O=C1C[C@@H](S/C(=N/c2ccccc2)NCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 18178807 KSNXNCINYVGYLS-JOCHJYFZSA-N 477.517 4.397 30 50 JIEA CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 20267412 HKZBVQNTBSJFHF-DEOSSOPVSA-N 466.578 4.403 30 50 JIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c1OC 218115843 RKUFXHKFDMLOHE-UZQMFHLOSA-N 472.449 4.459 30 50 JIEA biogenic COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3[C@]2(C#N)C(N)=O)cc1OC 248146925 HYTVOGWAHDOHAJ-TXQUNOLYSA-N 493.563 4.258 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(OC)ccc2OC)cc1 1202044 JZJAQIOHLBLYPZ-VWLOTQADSA-N 463.530 4.424 30 50 JIEA CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3C#N)nc2s1 2876192 OLRDYTWIMURKIG-UHFFFAOYSA-N 450.545 4.264 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccccc1C 4765578 UVPRNARJLPBWIH-VVMVZBAXSA-N 489.568 4.230 30 50 JIEA CC(C)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 252679401 LVVRSDDTONALDH-JVFRDPAMSA-N 474.642 4.298 30 50 JIEA biogenic C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@H]13 253487555 LSDFDNALGJDQTF-KCTOCKSFSA-N 478.555 4.353 30 50 JIEA COc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc(Br)c1O 19791174 QTLDMFNCSXKRJZ-MFKUBSTISA-N 454.368 4.468 30 50 JIEA Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 19884049 MWVDEMGWPYEUED-FQEVSTJZSA-N 457.368 4.288 30 50 JIEA COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN[C@@H](CO)c2ccc(Cl)cc2C)cc1 2325861674 XFIMYXDXYWSHJK-QHCPKHFHSA-N 466.969 4.198 30 50 JIEA Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccccn3)C3=C2C(=O)CC(C)(C)C3)cc1 8445412 UZVQFBDJTCSZEZ-XMMPIXPASA-N 471.479 4.107 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C 8739908 OZXAIMGUUPWOMB-HSZRJFAPSA-N 481.549 4.078 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1ccc(C)o1 13124738 BSQYZRSGWDKROS-HSZRJFAPSA-N 462.550 4.002 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 1003085 LOYMZFAVMPWQTH-HSZRJFAPSA-N 463.530 4.437 30 50 JIEA C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1 2290019 QODDTMJHZWFMAK-RNHBDSLOSA-N 495.000 4.017 30 50 JIEA CCC(=O)CC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 253499824 OZDRZGPTHDUNEK-VFZWQECSSA-N 488.596 4.234 30 50 JIEA O=C(C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2)NC1=O)Nc1ccccc1 16115372 RXJGTNCQASNUTJ-XDEFOSFOSA-N 458.543 4.216 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccs1 20363879 SYBRBABYWVSVAT-IJIZOXLDSA-N 481.570 4.113 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 35877311 GDALDTMGNWGZOM-ZQBYOIRZSA-N 496.000 4.388 30 50 JIEA CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257173261 HXJDIWPGVZIJFH-XFWDQWHVSA-N 474.642 4.298 30 50 JIEA C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 15307491 YASXCIXDNHCAKB-NRFANRHFSA-N 453.564 4.001 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc(Br)ccc1O 2851697 JKOKRLNFLAHSOY-UHFFFAOYSA-N 470.352 4.202 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1 8926667 KBYQEHOYVQLREZ-VWLOTQADSA-N 478.589 4.084 30 50 JIEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S 16730713 NBLDXXJEPALTAO-VZCXRCSSSA-N 463.584 4.046 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cc(OC)c1OC 623467 MHAYOIGJIAUMSQ-GOSISDBHSA-N 464.356 4.243 30 50 JIEA Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O 1464762 KQAHBJTUVQFOPU-VHAJSEAWSA-N 479.583 4.344 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2779819 WZXMRNLLAZHPBO-DVECYGJZSA-N 462.502 4.146 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1 9993466 LKCOLLWZSDNVNP-WWPVKYPJSA-N 495.597 4.471 30 50 JIEA O=[N+]([O-])c1ccc2c(c1)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 110451011 WXNNCBVXWDYACU-XUTLUUPISA-N 495.320 4.073 30 50 JIEA COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 1128903 JOQZYBHHZKEYPM-MHZLTWQESA-N 488.584 4.101 30 50 JIEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)NC1=O 9762832 OHCLOWLZRGLSDE-QPCOYWRUSA-N 496.770 4.078 30 50 JIEA COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 10013484 USLBJZYUPWCVKX-HSZRJFAPSA-N 466.509 4.458 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O 20561657 OOIRTAPAFWUPGL-DKIOLRDMSA-N 499.947 4.013 30 50 JIEA O=C(C[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@H]32)[C@@H]6[C@@H]54)c1ccc(Cl)cc1 252441264 MSYMCKLPOMNBQJ-JTOKZSEXSA-N 488.007 4.144 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC(C)C 20386537 LZPZMSQHAQRFAK-LVWPNOBMSA-N 455.551 4.038 30 50 JIEA C=CCn1c(CN(C)Cc2cc(OC)c(O)c(OC)c2)nnc1SCc1cccc(F)c1 55036383 VHWZMLBYCJQQJL-UHFFFAOYSA-N 458.559 4.250 30 50 JIEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 1565525698 OQPWVVRDLUICJO-SSLSWHBASA-N 487.600 4.059 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Cl 35328911 RFWPPPIMPIACFB-YHBQJITHSA-N 478.010 4.249 30 50 JIEA O=C(C[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@H]32)[C@H]6[C@@H]54)c1ccc(Cl)cc1 252441267 MSYMCKLPOMNBQJ-ZZFOYVFXSA-N 488.007 4.144 30 50 JIEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1 657513 GUNLTIRBFIJXPQ-ZVHZXABRSA-N 458.923 4.189 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(OC)c1OC 20363844 JWFRGYQBBVSKEK-XFEVJDRUSA-N 497.588 4.193 30 50 JIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 100578747 GYXGRYOHBVVZAD-RUZDIDTESA-N 471.509 4.383 30 50 JIEA biogenic CCCCCCCCCCCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)O 102313489 MAOAUIZRPBIRSC-OUKQBFOZSA-N 460.608 4.158 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253533556 NHESOHMXNSEJIW-NGSIPVAOSA-N 475.633 4.398 30 50 JIEA biogenic N=c1c(S(=O)(=O)c2cccc(Cl)c2)c2[nH]c3ccccc3nc-2n1N=Cc1ccccc1O 334158232 AAKPUEDJLRDSTJ-UHFFFAOYSA-N 477.933 4.023 30 50 JIEA C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)c(Cl)c(C)c2)CC1=O 334163373 ZJRJKRKSOORHGY-RBUKOAKNSA-N 453.970 4.248 30 50 JIEA COc1cc(-c2nc3c[n+](CC(=O)c4ccc(Br)cc4)ccc3n2C)cc(OC)c1OC 1883949 NTAVXJRIZVMAIW-UHFFFAOYSA-N 497.369 4.199 30 50 JIEA Cc1ccc(C(=O)N2CCC[C@@H](C(=O)[C@H](C#N)c3nc(O)c4c5c(sc4n3)CCCC5)C2)cc1 916846735 DCYDQXALNBADDZ-MJGOQNOKSA-N 474.586 4.313 30 50 JIEA COC(=O)c1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 2088631 FRAPYGKEKDYNQZ-JOCHJYFZSA-N 455.551 4.045 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccs1 16115870 LHLGTDBQOGSUJL-XANCMCCPSA-N 495.597 4.471 30 50 JIEA CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(=N)[nH]nc(O)c32)C1 1875390118 DNPOFZXZJJDQLB-MRXNPFEDSA-N 489.482 4.084 30 50 JIEA CCOc1ccc(N/C(S)=N/S(=O)(=O)c2cc(Br)ccc2OCC)cc1 702806 FMAKRFVNJMUIAO-UHFFFAOYSA-N 459.387 4.333 30 50 JIEA C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 2892044 BRORPQMULAVACF-WQRHYEAKSA-N 489.322 4.275 30 50 JIEA O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O)Nc1ccccc1 16114983 AFZIGDHSLIEGPR-OGBFJMLUSA-N 497.920 4.459 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OCC(=O)O)CC(=O)O4)C2=O)cc1 217848827 OMYOEXNJJCVBQO-ZIHVZMLCSA-N 472.449 4.216 30 50 JIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1168529 KVNHNCWUJAKLRU-JLCFBVMHSA-N 469.559 4.309 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 19938344 NAJDSORORAMNHI-RUZDIDTESA-N 496.604 4.331 30 50 JIEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2CC1 100182600 YAROWSTZZMIUBT-WHEZMYEVSA-N 470.279 4.148 30 50 JIEA COc1cc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1OC(C)=O 239235705 WNOZCQUVMGXGOP-UHFFFAOYSA-N 454.552 4.356 30 50 JIEA C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 1082145 JMPQVFBPWMOXMT-CVGPFBNFSA-N 489.622 4.001 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)cc1 4762934 ZGFHWTLTOVWDJR-HNKPZJSLSA-N 451.563 4.484 30 50 JIEA COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)c1 8744245 OSIREIVCPVYAFJ-HXUWFJFHSA-N 465.531 4.425 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1O 9296001 WKVATDLMGKROBN-GOSISDBHSA-N 470.319 4.295 30 50 JIEA C=CCOc1cc(Cl)c([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OCC 16361245 RHZHMWBFROTGQF-JOCHJYFZSA-N 455.942 4.248 30 50 JIEA C[C@@H]1C[C@H]1c1nc(C#N)c(N2CCC(c3nc(-c4ccc(I)o4)no3)CC2)o1 1857800002 UTPHIHKVLHZBIW-ZYHUDNBSSA-N 491.289 4.301 30 50 JIEA COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)c1 8744246 OSIREIVCPVYAFJ-FQEVSTJZSA-N 465.531 4.425 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 19792655 ULOUXXLAJRDGIQ-HXUWFJFHSA-N 457.914 4.168 30 50 JIEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cccc(Br)c1 1431780 OVVLJPZVPOCQAJ-SIFCLUCFSA-N 474.376 4.304 30 50 JIEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(C)cc2)C1=O 9443608 GROILJVYQNSDOH-XDHOZWIPSA-N 462.600 4.311 30 50 JIEA CO/N=C(\C)[C@]12ON=C(C(=O)OC)[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253502327 HMAGMEFQRZUDPW-NLCGRDLMSA-N 486.609 4.427 30 50 JIEA biogenic N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 2050024887 GMXSZMZJIVQCOK-UHFFFAOYSA-N 462.506 4.016 30 50 JIEA COc1ccc(NC(=O)[C@@H]2CCCN2/N=C/c2ccc(OC)c(OCC(C)C)c2)cc1OC 8781078 CHTXYHRDDNHRHV-WNFNFYEPSA-N 455.555 4.184 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2cccc(Br)c2)cc1 8817635 TWQCAOFVLFRDKU-MRXNPFEDSA-N 456.321 4.392 30 50 JIEA Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 16115191 YBQQSRIBRXFVBJ-YABPMDJWSA-N 486.553 4.165 30 50 JIEA Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C(C(=O)c5ccccc5)C=CN4[C@@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 245328177 SSXJEOLBNAOUIU-FICKONGGSA-N 488.543 4.373 30 50 JIEA COc1cccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(I)cc2)c1 3372184 FQTKTBBJBHYDNM-UHFFFAOYSA-N 472.286 4.329 30 50 JIEA C=CCC(O)(CC=C)CNC(=O)c1cc(NC(C)=O)cc2nc(-c3ccccc3F)n(CC)c12 11880155 YUWVJMREQORJFO-UHFFFAOYSA-N 464.541 4.434 30 50 JIEA Oc1c(I)cc(I)cc1/C=N/Nc1ccccc1 16512096 WBSRFWKNEKPKCA-LZYBPNLTSA-N 464.044 4.047 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@H]21 247704335 CFAWSNRRDCZTJN-NZCWTCFWSA-N 472.907 4.120 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 8827537 DCVHQVNBXIZCHZ-NRFANRHFSA-N 493.362 4.433 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OCC)c2)cc1C 9375131 YKCXRHXOIWXTFY-RUZDIDTESA-N 496.604 4.418 30 50 JIEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1Cc1nc2ccccc2[nH]1 218559074 QLTHBPPNQFECAZ-UHFFFAOYSA-N 466.364 4.161 30 50 JIEA C#CCOc1c(Br)cc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC 8438965 QCXIQQPJLCWLFW-PDGQHHTCSA-N 487.375 4.131 30 50 JIEA CCCCCCCCCCCCCOCCOCCOCCOCCOS(=O)(=O)O 111883998 WNCBVFJYAHNHDS-UHFFFAOYSA-N 456.642 4.183 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1117668 BMUBABOJZSMGNU-JOCHJYFZSA-N 479.485 4.093 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 6460109 FUMITUUBPRRAAL-HXUWFJFHSA-N 472.881 4.472 30 50 JIEA C=CCOC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15721537 OJBNDXHENJDCBA-QFIPXVFZSA-N 452.507 4.061 30 50 JIEA biogenic,in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccsc1 16115362 KHKSIGUVZJUDSD-WTIAFYNJSA-N 495.597 4.471 30 50 JIEA CN(C)[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 1857799901 MFYDCMSDJYOKHO-QHCPKHFHSA-N 495.649 4.476 30 50 JIEA COC(=O)[C@](NC(=O)c1ccc(C)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191770 STQGFSPCMJOTOH-ASSNKEHSSA-N 465.497 4.327 30 50 JIEA COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 10013483 USLBJZYUPWCVKX-QHCPKHFHSA-N 466.509 4.458 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2845232 TXIXVPABUNYLHK-UPCLLVRISA-N 481.520 4.386 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(F)cc2)nc1C 9008691 KCWXBKFOUHNSKY-LJQANCHMSA-N 496.516 4.477 30 50 JIEA CCOC(=O)[C@@H]1CCCN(CN2C(=O)/C(=N\c3ccc(C)c(Br)c3)c3ccccc32)C1 12413120 JPLMFJFAJMZAEY-LYYOGKFUSA-N 484.394 4.458 30 50 JIEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC 16701261 SHLRGQYOPOUEJJ-XMMPIXPASA-N 483.561 4.416 30 50 JIEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731296 WTBCCONNFFJJTK-HSZRJFAPSA-N 454.542 4.317 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 847616 CSBCXDNZYUDIBH-NSYGIPOTSA-N 493.556 4.256 30 50 JIEA C=CCOc1ccc(/C=c2\sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)cc1 2284177 HZYVMJGTDMOABF-QRVIBDJDSA-N 469.522 4.009 30 50 JIEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 8817999 HRZBGMXZWFINQR-OAHLLOKOSA-N 460.284 4.223 30 50 JIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)c1 20228866 ASCWAMZTUBAJCD-CZUORRHYSA-N 456.882 4.270 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1 20351264 JDTMZLWJFOUYLM-FIMBPPNMSA-N 489.568 4.442 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 2758052 DNGMMOAWZDQUNA-FNZWTVRRSA-N 477.557 4.255 30 50 JIEA COc1cccc([C@H]2C(/C(O)=N\c3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)c1 2955054 BTXPUULELSNAAO-GJFKPFFXSA-N 497.576 4.238 30 50 JIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2cccc(OC)c2OC)n1C 12278455 IGRYMUNRCUOTHD-GOSISDBHSA-N 472.998 4.391 30 50 JIEA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1 299762776 ASXDNMBYZNFGQJ-QFIPXVFZSA-N 480.630 4.322 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 666682 ARCLUNYZOVWKEC-IQGLISFBSA-N 463.530 4.247 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9234705 DIUKSYHDJQMNLS-LJQANCHMSA-N 463.471 4.399 30 50 JIEA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cccnc3)C5=O)c(=O)c2c1 217983253 FXBZCWOENNYFKH-VINCFHDLSA-N 467.433 4.254 30 50 JIEA biogenic CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O 245255887 MEUSNGMLZAMARN-WSGIOKLISA-N 473.695 4.208 30 50 JIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)n1C 14954887 XHPCAKCGTCHBGQ-GOSISDBHSA-N 472.998 4.391 30 50 JIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2c(OC)cccc2OC)n1C 14965526 OEYLGAVVKFIOTL-QGZVFWFLSA-N 472.998 4.391 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 20562247 FYKDCUNGPXEVAM-AVRWGWEMSA-N 462.546 4.001 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 636864 JDWRVMSJPGQQRR-LJQANCHMSA-N 462.340 4.345 30 50 JIEA N#CCCn1cc(C(=O)Nc2ccc(I)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1 3415891 TVNCDDGQZUFBFG-UHFFFAOYSA-N 487.257 4.229 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 9179130 YCBGMYAFSHBHRU-FQEVSTJZSA-N 484.325 4.453 30 50 JIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)C1=O 20203323 SEBSNQNTEXYZTH-SSEXGKCCSA-N 496.611 4.357 30 50 JIEA CCOC(=O)c1cc(-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)ccc1Cl 245227040 XJWYJRIGKXLOAA-BOVVUEAKSA-N 464.905 4.164 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCN3C(C)=O)nc2sc3c(c2c1=O)CCCC3 944637 GJEGNPIVRVXFKJ-UHFFFAOYSA-N 494.642 4.163 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1155848 YWEGGKVGGIAPIL-PUAOIOHZSA-N 493.556 4.256 30 50 JIEA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(COC)c2C#N)sc2c1CCCC2 8430366 AQFCNFPWNHQVKA-UHFFFAOYSA-N 459.593 4.256 30 50 JIEA C=CCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3ccc(C)cn3c2=O)SC1=S 2390563 XIIPCSJCISVXED-UNOMPAQXSA-N 478.599 4.011 30 50 JIEA COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c1OCc1ccccc1 16115694 FGZYEYDTPKYNMM-YABPMDJWSA-N 488.569 4.225 30 50 JIEA CC(C)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 252602109 FFOFTYSLCWUXBX-AAYZWAITSA-N 487.637 4.436 30 50 JIEA biogenic CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 8739046 RGCJPKIESZLPGN-QHCPKHFHSA-N 484.980 4.038 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(Br)ccc1O 9234527 JJXJTMNRMVFANL-UHFFFAOYSA-N 490.339 4.238 30 50 JIEA C#CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 19804681 DCZKXWMKMUWSGM-NRFANRHFSA-N 463.917 4.492 30 50 JIEA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)c(=O)c2c1 253413349 UOECZZUMCADPAC-QZPXRHMKSA-N 456.406 4.452 30 50 JIEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)c(OC)c1 239121099 JHOZIYWWANHHPC-BQNIGPCOSA-N 497.588 4.280 30 50 JIEA N#Cc1cc(F)cc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)c1 1857695525 NDDBKYUXYKNVKJ-DEOSSOPVSA-N 463.553 4.326 30 50 JIEA N#Cc1ccc(Cn2cc(NC(=O)N3CCN(C(=O)c4cc5ccccc5s4)CC3)cn2)cc1 1875280276 MOWOSVKIKVLVHQ-UHFFFAOYSA-N 470.558 4.008 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccncc3)CC(=O)O4)C2=O)c(OC)c1OC 253411043 OCHVRALFWXZOQJ-SYERDGIWSA-N 459.454 4.165 30 50 JIEA biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1cnc[nH]1 1772491839 BITOEWRUVLILIH-WUIGYTNCSA-N 481.637 4.292 30 50 JIEA N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(F)c1 2880072 BTKKQUUVZLRTRL-UHFFFAOYSA-N 452.873 4.158 30 50 JIEA O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2)NC1=O)Nc1ccccc1 16115370 RXJGTNCQASNUTJ-SYOQMXFQSA-N 458.543 4.216 30 50 JIEA CCN(CC)c1nc(N/N=C/c2ccc(C)c(Cl)c2)nc(Nc2cc([N+](=O)[O-])ccc2O)n1 19537047 GJWMVUFPYJOZDP-FSJBWODESA-N 470.921 4.483 30 50 JIEA CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857525813 USPHPIZIHYRRDU-IHQLXUPESA-N 497.680 4.312 30 50 JIEA COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(I)c1O 2884841 KWPFWLJJVGDPOB-KRWDZBQOSA-N 498.704 4.013 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O 2969188 LLUPDKVFWJHIKW-MOSHPQCFSA-N 483.542 4.265 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 19805285 PIQNUXLQAYRRIR-UPCLLVRISA-N 478.501 4.147 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1F 101915389 BSFZBQSJRQJAHK-PRPYNDMISA-N 455.526 4.315 30 50 JIEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)C[C@@H](C)O)[C@H]3C[C@@H]12 169366568 VTQVYQCKURGPRZ-UJBSZFQGSA-N 457.611 4.201 30 50 JIEA biogenic C=CC[C@H]1CC=C[C@H](C)N1C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 209482141 OQPWVVRDLUICJO-AQGBOPFGSA-N 487.600 4.059 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC 229947443 WEZMTGIXTGJHGJ-CAPVFGHTSA-N 485.577 4.049 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492279 OBCHLPCJLOFDIN-SCQOHTHJSA-N 493.648 4.353 30 50 JIEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9358203 HVJOUJWRRIFQGX-HXUWFJFHSA-N 451.862 4.498 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H](COS(=O)(=O)c3ccc(C)cc3)C(C)(C)C2)cc1 101142059 XWJNGADYPUPHBA-PMACEKPBSA-N 466.621 4.467 30 50 JIEA COc1ccc(-c2csc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)cc1OC 1892840 DSKHYIYMYYQBBK-UHFFFAOYSA-N 492.582 4.203 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1OC 1132259 JCPYMYSCNOPLGT-IZHWHUGBSA-N 475.497 4.399 30 50 JIEA O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 1149471 UTJYAKGEMFJNIO-UWAOBNACSA-N 461.901 4.476 30 50 JIEA COC(=O)c1sc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(C#N)c1C 2881244 ZMPDMGTYTIYDRD-UHFFFAOYSA-N 465.556 4.421 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CCOC)CC1 14539695 GXNLRWVNNJJVQX-HSZRJFAPSA-N 477.649 4.202 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Cl 35328907 RFWPPPIMPIACFB-CFSSXQINSA-N 478.010 4.249 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(F)c1 239235396 VWPJANHYJJQFSP-UIDQEFQQSA-N 493.531 4.061 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1 2769444 KTGRMVNCVHHJSP-DEOSSOPVSA-N 496.491 4.462 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 2885153 KTNLHXBJXJVWQQ-UHFFFAOYSA-N 469.950 4.309 30 50 JIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC 20258949 AHGYMBXIIHALTI-BBRMVZONSA-N 456.882 4.270 30 50 JIEA C/C(=N\NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(NC(=O)c2cc(C)on2)cc1 20353767 AXCBFAPGXNGQET-FSJBWODESA-N 467.334 4.245 30 50 JIEA CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253533120 ANTSSEGIZVIIFB-YWUSZUDSSA-N 492.682 4.005 30 50 JIEA biogenic N#C[C@H](C(=O)CCc1nc(-c2ncccn2)no1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 727954461 PYNCHGZPDJIPOK-HHUAMSDTSA-N 460.563 4.260 30 50 JIEA C=CCN(c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1)S(C)(=O)=O 2882785 AFMISJBRUKNHFO-UHFFFAOYSA-N 462.593 4.008 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 35898326 ZYVYFMISIQIXLC-HOQKEHTJSA-N 490.940 4.203 30 50 JIEA CCC(=O)OCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257347049 OPSUFMGWDSXJNL-YEOQHMDGSA-N 492.584 4.420 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC 2757930 FFUOLGDJGOYUEQ-SIBVEZHUSA-N 477.557 4.255 30 50 JIEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(Br)c2)o1 2769490 RBSZDKAXNBYDCH-LJQANCHMSA-N 474.307 4.085 30 50 JIEA O=C(Oc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1ccco1 8872279 NYKBARJOFNJBDA-NLRVBDNBSA-N 475.553 4.110 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Br)OCO2 12385031 OLAPMLVTMVPNMP-KQWDOYEDSA-N 485.334 4.409 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I 823480 DQRGDTRFCRWMDX-KRWDZBQOSA-N 451.304 4.068 30 50 JIEA CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(-c3nnn[nH]3)c2)c1O 95092808 IIBBJCNVTRCTDV-HPNDGRJYSA-N 466.505 4.047 30 50 JIEA investigational COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)c1 8837489 WSJXGTDOZHFTLF-DEOSSOPVSA-N 474.513 4.194 30 50 JIEA CCOC(=O)[C@H]1CCCN(CN2C(=O)/C(=N\c3ccc(C)c(Br)c3)c3ccccc32)C1 12413122 JPLMFJFAJMZAEY-IFMSOTMUSA-N 484.394 4.458 30 50 JIEA CCCC[C@]1(OC)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)O1 257357252 MWJVERXLRJKQMN-BEMWEYCFSA-N 458.595 4.110 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 20058003 LJLOULDGCZDEBN-GAJHUEQPSA-N 455.551 4.030 30 50 JIEA C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1Cl 2818594 APTWQXQVLVMRPE-VGOFMYFVSA-N 460.229 4.420 30 50 JIEA COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1 6458931 QNGRWUBZEBOGJE-VXIGYJSRSA-N 479.529 4.327 30 50 JIEA C=CCOc1ccccc1CN1CCC([C@H](Cc2ccc(F)cc2)N(C)C(=O)COC)CC1 11870172 FBMOBEMNWFAPGB-VWLOTQADSA-N 454.586 4.319 30 50 JIEA C=CCN1C(=O)[C@@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 17778759 OBFRBSYBIWPVFR-AGXSTUJCSA-N 473.164 4.078 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 19938346 VUTWVJSLSXDUPD-XMMPIXPASA-N 466.578 4.322 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C 21486955 YTFVZPPINXCBIX-NRFANRHFSA-N 487.394 4.296 30 50 JIEA Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(C#N)cc2)cc1OCC(=O)NC1CCCCC1 1116022 NYXYNWOFXXUWAU-UHFFFAOYSA-N 461.971 4.149 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC 2775599 AXXWFYHRQJBHND-XMMPIXPASA-N 493.556 4.303 30 50 JIEA COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2 2871435 FVZIYHKHIJFQTA-HSZRJFAPSA-N 476.451 4.005 30 50 JIEA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3OCC)o2)c(C#N)c1C 2891232 PBYIWJHFGIBIIE-UHFFFAOYSA-N 472.548 4.284 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1 2894352 GSRFZPLHDWCPIF-SFHVURJKSA-N 451.304 4.212 30 50 JIEA C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1 8680886 QGGQCHPHKUXJLR-AWEZNQCLSA-N 495.885 4.031 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3c[nH]c4ccccc34)CC2)C1=O 12034737 HBKAOTDGUNJGJO-GDLZYMKVSA-N 468.601 4.327 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1ccsc1 16399603 IQTOOCPCQKQQGC-RYGJVYDSSA-N 455.532 4.055 30 50 JIEA C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 628422 VJDMFSYPFUOITN-INIZCTEOSA-N 453.633 4.220 30 50 JIEA C=CCOc1cc(Cl)c([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OCC 2859245 RHZHMWBFROTGQF-QFIPXVFZSA-N 455.942 4.248 30 50 JIEA COc1ccccc1NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O 12402134 ARFIOXQORAGYLT-UHFFFAOYSA-N 460.530 4.396 30 50 JIEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S 16729620 SHXZRUKOOPZCLI-MRCUWXFGSA-N 463.584 4.046 30 50 JIEA CC1=C(C(=O)OC(C)C)[C@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 19315159 WQQCGZLPLSWTFP-SFHVURJKSA-N 451.304 4.211 30 50 JIEA O=C(O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(F)cc3)NCCc3ccccc3)C2=O)cc1 95531870 XIYUKTRCGHYISQ-QFIPXVFZSA-N 491.544 4.409 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)cc1O 253407657 KAMXZFYPAYUVNE-RUIVNBNWSA-N 488.448 4.195 30 50 JIEA biogenic COc1ccc(C(=O)OCC#CCSc2nnc(-c3ccc(Br)cc3)o2)cc1 2812872 JFPRJPAKNWPVAI-UHFFFAOYSA-N 459.321 4.460 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 6143926 IGSBBOYPTIMRJA-MRXNPFEDSA-N 456.867 4.191 30 50 JIEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cccc(O)c1 1704324809 VAEYAQBYCBHPSA-NJVGLYJLSA-N 489.568 4.485 30 50 JIEA N#Cc1ccccc1-c1ccc(CN2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)o1 1875242713 YOZMKFHLHIHURJ-QHCPKHFHSA-N 484.600 4.210 30 50 JIEA C=CCC(O)(CC=C)CNC1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 12207401 YCZUINYNYSTYEK-UHFFFAOYSA-N 451.586 4.197 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 253533551 NHESOHMXNSEJIW-CMNSYCQJSA-N 475.633 4.398 30 50 JIEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 4786749 YVJBWDKODKUPBT-YRSQORNKSA-N 489.568 4.156 30 50 JIEA CC(=O)Nc1ccc([C@@H](O)/C(=N\Nc2ccccc2)c2nc3ccc(Cl)cc3nc2O)cc1 5398782 SZNRUTIHVHGPNM-XEXRALGBSA-N 461.909 4.497 30 50 JIEA CCC(=O)OCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257347046 OPSUFMGWDSXJNL-BQPWCCPDSA-N 492.584 4.420 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9373913 NUUFTAJIVNQGJC-QGZVFWFLSA-N 450.716 4.063 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3cccc(Cl)c3F)CC2)C1=O 11782678 VOUZZBMLNUFVRM-MHZLTWQESA-N 495.982 4.278 30 50 JIEA C=CCc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1 16248085 VVGJWSJAEXSRAN-FEGZGKEQSA-N 476.558 4.439 30 50 JIEA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)OCCCO3)=C2 263585768 MGAXPYHTHTZKOY-UHFFFAOYSA-N 488.334 4.059 30 50 JIEA biogenic O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 1149467 UTJYAKGEMFJNIO-DICASGCDSA-N 461.901 4.476 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 12320234 OHUIPELXQNKFEU-ZTAAAQKDSA-N 469.578 4.430 30 50 JIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)c1 20228858 VKRWMCVDMATJIH-SJKOYZFVSA-N 456.882 4.270 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1 2806064 JDQJKZQPGHIMIQ-GAJHUEQPSA-N 453.560 4.308 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC 2776286 XYTBPPXBHMUFKM-DFBJGRDBSA-N 477.557 4.255 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)o1 4766305 MAPKHNSWXQADAL-WRPOGVCQSA-N 455.551 4.467 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4766919 VLIWKBAIGJRMMJ-OZWPHOJSSA-N 499.604 4.057 30 50 JIEA CN/C(=N/c1cc(Cl)ccc1Cl)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 13154626 AFXPYHKXSBBVDU-INIZCTEOSA-N 466.346 4.052 30 50 JIEA C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)c(Cl)c(C)c2)CC1=O 334163371 ZJRJKRKSOORHGY-OALUTQOASA-N 453.970 4.248 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)o1 4766309 MAPKHNSWXQADAL-IJIZOXLDSA-N 455.551 4.467 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 16212977 XTSMXQITTMQIDR-HSZRJFAPSA-N 463.486 4.092 30 50 JIEA COc1ccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1F 263587908 MSVTXYIJUDCLDZ-UHFFFAOYSA-N 464.287 4.046 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 8413985 YGWWQVLNSWVGLO-HXUWFJFHSA-N 467.367 4.482 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C 9993836 YENOPWRYTGZPLK-RUZDIDTESA-N 496.579 4.224 30 50 JIEA COC(=O)c1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 20220800 VBYOTOVLOBXZRA-ZVHZXABRSA-N 458.923 4.018 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1 245257443 ZVBQIKHCYDSCCN-NXNJFABFSA-N 467.500 4.080 30 50 JIEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492554 JNVAHMSLSQXLSL-FXMHZXNKSA-N 472.626 4.148 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)nc1C 8739174 NWGFJAVUDWKHTO-MRXNPFEDSA-N 456.451 4.143 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1OC 13552191 YBERLEYCGKUKAN-RUZDIDTESA-N 496.604 4.331 30 50 JIEA CCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 25781928 UETOJAZBSWOVIE-LJQANCHMSA-N 486.341 4.328 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)oc12 1110128 YSFGMMHRRLKUIY-QFIPXVFZSA-N 475.476 4.446 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2775300 POZVQQSIYCEOHO-OAQYLSRUSA-N 457.592 4.374 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccsc1 2806065 JDQJKZQPGHIMIQ-SBUREZEXSA-N 453.560 4.308 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9260459 MXQMTLLTIPGDBZ-QFIPXVFZSA-N 479.606 4.331 30 50 JIEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 9993265 SYIGOFAAVZVTNQ-QFIPXVFZSA-N 454.498 4.115 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C)cc2)nc1C 8914540 WZGDFRNLVBXPJB-QGZVFWFLSA-N 452.488 4.313 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)ccc1OC 19732782 ISLGMHVLZDLJLJ-GKVSMKOHSA-N 463.530 4.247 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccs1 20385755 RALJNBDTLUUGNV-DVXDUOKCSA-N 451.544 4.105 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 22276010 MGXRTXIIHLJJKW-VWLOTQADSA-N 496.604 4.331 30 50 JIEA CCOC(=O)C(/C(C)=N/Cc1ccccc1)=C(/NB(c1ccccc1)c1ccccc1)C(F)(F)F 225557583 ZAWAYMHQJHFBKG-UQKNZPHKSA-N 478.323 4.423 30 50 JIEA CN(CC(=O)Nc1c(C#N)c2c(n1C[C@H]1CCCO1)CCCC2)c1ccc(C(=O)NC(C)(C)C)cc1 1875325521 ODUZOSWJNLPUDW-OAQYLSRUSA-N 491.636 4.021 30 50 JIEA C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2S1(=O)=O 1111770 IJUKIWUMHACNGN-UHFFFAOYSA-N 490.493 4.194 30 50 JIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 1118950 NAFPDXGSVBDRKT-HKUYNNGSSA-N 460.299 4.346 30 50 JIEA CCCCN1C(=O)[C@](NC(=O)c2ccccc2OC)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2869418 DVRGGLMGJQAUDU-QFIPXVFZSA-N 452.473 4.012 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 8779208 RQQUMHWDXZHMEW-XMMPIXPASA-N 499.007 4.428 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 13130388 PFGCTRCSJUPOGA-ZVQQDINOSA-N 464.474 4.218 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 100182596 YAROWSTZZMIUBT-BMBSNXPDSA-N 470.279 4.148 30 50 JIEA 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(OCc2ccccc2)c(Br)c1 253390225 LDUMHHQYGHDMDV-MWBOZSKGSA-N 477.358 4.415 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1 20190436 GDALDTMGNWGZOM-UOXRKKOCSA-N 496.000 4.388 30 50 JIEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccs1 8779072 LEDMHNGTUJKBJS-RPXHZFJKSA-N 491.421 4.333 30 50 JIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c1OC 218115778 RKUFXHKFDMLOHE-UMUMUWHJSA-N 472.449 4.459 30 50 JIEA biogenic O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 240824943 QMMUBINOZXWFCU-UGKMDEAVSA-N 482.290 4.004 30 50 JIEA O=C(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F 1875290128 YOHKTDGBCJTDGQ-RYUDHWBXSA-N 471.350 4.352 30 50 JIEA C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(Cl)cc1 1123551 QUCCUCFXCBIPMV-FGGSVNHKSA-N 457.939 4.273 30 50 JIEA COc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2441398 IJSNUWZIEDVSSB-XMMPIXPASA-N 472.463 4.416 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O 2969212 JUDRGDMZAVUJFL-STZFKDTASA-N 497.569 4.489 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 24081335 XMGYDBGXGBGGLQ-DEOSSOPVSA-N 464.562 4.098 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492146 DXDKYFIPLDXNTI-OXLXKPASSA-N 498.664 4.302 30 50 JIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC 20258947 AHGYMBXIIHALTI-CZUORRHYSA-N 456.882 4.270 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 95011315 AZMDVARSTVDJAA-OAQYLSRUSA-N 451.910 4.214 30 50 JIEA CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Br)c1 252458611 WXQNBQLVFIUZHG-COPCDDAFSA-N 471.351 4.229 30 50 JIEA O=[N+]([O-])c1ccc(NC(=S)N/C(=N/C[S@@+](=O)(O)c2ccccc2)c2ccccc2)cc1 334157957 AYVFQYAXTSAWAB-UHFFFAOYSA-P 455.541 4.317 30 50 JIEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 1113042 OHVDHGTZLZGFEP-UHFFFAOYSA-N 453.524 4.011 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2845230 TXIXVPABUNYLHK-VOIUYBSRSA-N 481.520 4.386 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1 2996596 XJLPOUNHDKQMGF-IQGLISFBSA-N 465.521 4.386 30 50 JIEA COc1cc(OC)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19774674 SGKAJYGEPOFDAC-SANMLTNESA-N 477.557 4.466 30 50 JIEA C=CCN1C(=O)/C(=C/c2cccc(OC)c2OS(=O)(=O)c2ccc(C)cc2)SC1=S 22276092 OUFGEFAHDZBRTG-AQTBWJFISA-N 461.586 4.159 30 50 JIEA COC(=O)[C@@](NC(=O)c1ccc(C)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191767 STQGFSPCMJOTOH-YEJXKQKISA-N 465.497 4.327 30 50 JIEA CC(C)C[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257173865 ZPRGIUGLNRKULE-DRRKGFTASA-N 474.642 4.298 30 50 JIEA C#CCOc1ccc2ccccc2c1/C=C1/C(=O)N(c2ccc(C(=O)OC)cc2)C(=O)N=C1O 2968733 SRYMWGSAVTUTLT-RCCKNPSSSA-N 454.438 4.145 30 50 JIEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc([N+](=O)[O-])c1O 15686231 JVRIJVCIKGBWOP-JOCHJYFZSA-N 451.479 4.472 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(OC)c2OC)cc1 19762456 CLEQDNMIYSMMRI-XMMPIXPASA-N 463.530 4.424 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(F)cc1 20295183 IKHLKWMNJFWEDF-MWTRTKDXSA-N 452.526 4.069 30 50 JIEA C/C(=N\NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(NC(=O)c2cc(C)on2)c1 20353776 HSKGCFNJEBHKNM-FSJBWODESA-N 467.334 4.245 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 22146119 AQNCEQPPKYTFNY-FQEVSTJZSA-N 466.881 4.113 30 50 JIEA C#CCOc1c(Cl)cc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC 2168288 LYXGUYXSHFUORH-YBEGLDIGSA-N 477.767 4.385 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 8996383 HGLIMEMSQHMCBV-HSZRJFAPSA-N 450.579 4.441 30 50 JIEA O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 225519676 ILOHZNLKDLQEKX-UHFFFAOYSA-N 484.393 4.010 30 50 JIEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O 12150513 XWINQJPKRYKCSK-JOCHJYFZSA-N 473.573 4.124 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccc(OC)c2)nc1C 16730491 HFYQSVKVIGZFGT-LJQANCHMSA-N 496.516 4.477 30 50 JIEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 16734128 CEJDSEQSAURIJJ-XMMPIXPASA-N 499.007 4.429 30 50 JIEA CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 20267414 HKZBVQNTBSJFHF-XMMPIXPASA-N 466.578 4.403 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 35239459 JWAITRIPKWQICF-ZQBYOIRZSA-N 496.387 4.186 30 50 JIEA Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(O)c(/C=N/NC(=S)Nc2ccccc2)c1 38169944 OUAHOTCVVONHBZ-WJVNUPORSA-N 462.604 4.342 30 50 JIEA CCOc1c(I)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 1158256 LJKXTBUWAMCLRP-UHFFFAOYSA-N 493.341 4.400 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccc(F)c1 20385294 JOASUGIRDJWOAK-PPYUERFYSA-N 493.531 4.191 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc4cc[nH]c4c3)C(=O)C[C@H]1C)C2=O 824566678 ANWUZHIXKPGCPW-CYVIYMIUSA-N 480.904 4.326 30 50 JIEA biogenic CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191734 NKJPROVRYKGCCC-ZSEKCTLFSA-N 465.497 4.408 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 2837583 KZIWTKSOXPTIRJ-UHFFFAOYSA-N 477.586 4.053 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 16247309 QWBZLWFHGFNLAM-QFIPXVFZSA-N 470.591 4.242 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 19938375 VNOKSFJNAYUJFX-SANMLTNESA-N 486.568 4.414 30 50 JIEA COC(=O)C[C@H](CC(C)C)C1=C(O)C[C@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O 888090816 WFAHMQJNMHJVIM-LUFVGAHGSA-N 480.941 4.318 30 50 JIEA Cc1ccc2nc(COc3ccccc3C(=O)N3[C@H]4CC[C@H]3c3cc(C#N)c(O)nc3C4)cn2c1 1875351133 LVMYKXSDTDKZPJ-CVDCTZTESA-N 465.513 4.096 30 50 JIEA CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F 2195035 ACQJECCSIZCZBL-HSZRJFAPSA-N 460.452 4.039 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1C 4767455 BTFFUCTYMKXPFG-XORNHQRDSA-N 451.563 4.484 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 9041623 UXPAFXPUGISZRE-GOSISDBHSA-N 493.497 4.238 30 50 JIEA CCOc1ccc2nc(NC(=O)CSc3nc(=O)c(C#N)c(-c4ccccc4)[nH]3)sc2c1 12730895 MGIHBMLNJBQIJZ-UHFFFAOYSA-N 463.544 4.048 30 50 JIEA O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 59660584 MNARLTJSSWAPKN-UHFFFAOYSA-N 469.288 4.272 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3CC[C@H]2C32CC2)cc1 100970539 MRYCFBATBJDVCS-MOUTVQLLSA-N 490.643 4.467 30 50 JIEA O=C(N=C1SC2=C(CCCC2)/C1=C(\O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1 334158485 QSAMJGQJQQROIC-QRTOJKOQSA-N 497.436 4.109 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1ccsc1 16399597 IQTOOCPCQKQQGC-UIAACRFSSA-N 455.532 4.055 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C 9310127 LMESIECSLWRSOR-INIZCTEOSA-N 470.528 4.091 30 50 JIEA C[C@H](NC(=O)C1(n2cc([C@H]3CCCC[C@H]3O)nn2)CCOCC1)c1ccc(-c2cccc(C#N)c2)cc1 2325853376 NZHJRCPMFYRMGR-FBQMUFCQSA-N 499.615 4.218 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CCCC3 731760 QXWSWVTYDGIEQQ-UHFFFAOYSA-N 468.604 4.212 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O 9085819 WOFHSCNEKNHJSP-HSZRJFAPSA-N 469.534 4.111 30 50 JIEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12243669 OQPWVVRDLUICJO-AAEPNQCFSA-N 487.600 4.059 30 50 JIEA C=CCn1c(CN(C)Cc2cccn2-c2ccc(Cl)cn2)nnc1SC[C@@H]1CCCO1 14998853 FVMWYPROXIAABO-IBGZPJMESA-N 459.019 4.206 30 50 JIEA COc1cc2c(cc1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]13)CC2 229992945 UCSAOIGRLWQSRE-IFANXCJOSA-N 455.595 4.150 30 50 JIEA CCCC[C@@H](Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC(F)(F)F)C(=O)O 953012780 HBPHMRPDLSINHQ-GOSISDBHSA-N 452.381 4.411 30 50 JIEA COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1848443683 PMHFZUSKNHTIOA-ZMCLIAIYSA-N 499.648 4.374 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1 1152265 CGWMIRXARRULJU-DEOSSOPVSA-N 457.530 4.325 30 50 JIEA O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1I 2944439 KMIRNYMSUFITKI-RELWKKBWSA-N 473.226 4.204 30 50 JIEA C=CCOC(=O)N[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 104840479 SVGIXLCPDFRQJL-JOCHJYFZSA-N 452.507 4.061 30 50 JIEA O=C(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1 1875290067 OKCSDJDHKHFNHJ-QWHCGFSZSA-N 471.350 4.352 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC 12371259 BTWIUJSVDQBTAW-GSTLAZBSSA-N 497.526 4.089 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Br 35898400 MACSDEBOEJJHDL-NGVQZCTJSA-N 490.394 4.404 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1cnc[nH]1 1772491840 BITOEWRUVLILIH-YTCZVGIXSA-N 481.637 4.292 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 944670 VHJIASCNHCBIPV-AWEZNQCLSA-N 483.615 4.286 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)oc12 12531960 YZDKKJSMDMMDNM-JOCHJYFZSA-N 496.947 4.005 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C 19928788 WSJNCELKNHSFLP-VWLOTQADSA-N 494.588 4.107 30 50 JIEA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 22358550 XNNXYZUZLRWWDW-UUKODJQCSA-N 473.326 4.381 30 50 JIEA CC(C)[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 118918813 FFOFTYSLCWUXBX-ZPLHEMQOSA-N 487.637 4.436 30 50 JIEA O=C(N=C1SC2=C(CCCC2)/C1=C(/O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1 334158482 QSAMJGQJQQROIC-DFQZKALISA-N 497.436 4.109 30 50 JIEA N#Cc1ccc(S(=O)(=O)NC(=O)c2ccc(Oc3ccc(F)cc3)s2)cc1Br 1875344998 RJEDTVCNIVHASO-UHFFFAOYSA-N 481.324 4.432 30 50 JIEA C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 19804679 DCZKXWMKMUWSGM-OAQYLSRUSA-N 463.917 4.492 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1 20065128 LFIVUKPBKPNOGH-XMMPIXPASA-N 465.594 4.345 30 50 JIEA C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 1212182 MBXYEBQKRYITES-LDADJPATSA-N 462.303 4.012 30 50 JIEA C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1 2859421 GVFMVXYBTOXCAH-UHFFFAOYSA-N 491.436 4.236 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Br)cc1 9379930 FFTMJNUBEXLGCK-HXUWFJFHSA-N 474.351 4.381 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC 37223912 BIBPPIQFHLCOFM-BUUDZMLXSA-N 489.568 4.409 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(C(=O)OC)cc1 1151723 ZLBGVMJCTPTEIH-HOYKHHGWSA-N 461.514 4.016 30 50 JIEA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 2841456 JULQDWCNOSPXOG-UHFFFAOYSA-N 494.646 4.079 30 50 JIEA COc1cc(N2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc(OC)c1OC 218193836 MBWGUJRAHOKBHH-UHFFFAOYSA-N 457.939 4.206 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C2=O)cc1 263584916 CCVRRGXHUUVLJF-NLIBPXKJSA-N 474.465 4.475 30 50 JIEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 19830804 AIHMNLIECKGMTH-NBGIEHNGSA-N 462.546 4.032 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccccc2OCC(=O)O)C1=O 2155206 BGMHGGKWVFWUBH-UYRXBGFRSA-N 453.516 4.256 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1 2894353 GSRFZPLHDWCPIF-GOSISDBHSA-N 451.304 4.212 30 50 JIEA Cc1ncc(CO)c(/C=N/N=C/c2cc(Br)ccc2OCc2ccccc2)c1O 3001928 WAXPRDCKOVARJU-KOZSXFMUSA-N 454.324 4.382 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 6279745 YGAMRWCWFWSYIC-JOCHJYFZSA-N 481.936 4.222 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1 6458933 CRBZQGRYJNMISR-JOCHJYFZSA-N 471.481 4.066 30 50 JIEA C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2Cc1ccc(OC)cc1 16448884 IQOYLIMXDGPZDW-GDLZYMKVSA-N 478.504 4.234 30 50 JIEA CCCC[C@@]1(OC)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@]32C)O1 257355544 BDQNEBSANDOFDZ-HPILBIDWSA-N 456.579 4.318 30 50 JIEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CCCc4ccccc43)C(=O)[C@@]12C 263585727 LQNOZTDSJMIUBQ-ZNKXSVAXSA-N 473.525 4.236 30 50 JIEA biogenic CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCN(CC)CC 20100549 CSEUIHJFBIYWNR-DEOSSOPVSA-N 466.578 4.322 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCc3nc4ccc(F)cc4[nH]3)C[C@@H]1C)C2=O 888089748 DWMHXKYNAPNMBR-UOXLDJKESA-N 499.926 4.012 30 50 JIEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 6408037 RPOXBIGXPUDGRZ-HSZRJFAPSA-N 451.519 4.038 30 50 JIEA biogenic CCCCOc1ccccc1[C@@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 20561158 MGBCAJULMOMBDL-POCHDABASA-N 469.578 4.432 30 50 JIEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 96300446 LDGQGHWDYHBNCW-JOCHJYFZSA-N 481.936 4.222 30 50 JIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1 245226517 AEQRFIBCXXEWNK-HAVCNIAVSA-N 477.358 4.415 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@H]1CC[C@@H]2O 252677932 BGGUBFNGVWSMLV-ANKXWIDRSA-N 451.611 4.394 30 50 JIEA biogenic CN(C)[C@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccc(C(C)(C)C)cc1 1857799900 MFYDCMSDJYOKHO-HSZRJFAPSA-N 495.649 4.476 30 50 JIEA C=C(C)CNC(=O)[C@@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826774 MJIDJHMVZZDLCE-AREMUKBSSA-N 477.653 4.173 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2OC)nc1C 1153134 AWYIWEYVODAHLR-LJQANCHMSA-N 494.525 4.038 30 50 JIEA C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OC 6227908 UTTPPHVHBMTBCX-QNGOZBTKSA-N 479.554 4.430 30 50 JIEA O=C1C(Cl)=C(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)c2ccccc21 8818338 TUZVCJTWRWJCRK-UHFFFAOYSA-N 465.815 4.265 30 50 JIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(OC)cc2OC)n1C 14964467 MBYNZCFQIAYHFB-LJQANCHMSA-N 472.998 4.391 30 50 JIEA CCCC/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1 100331537 NOSXWPBGDZCKRP-CBTVAOKPSA-N 453.524 4.079 30 50 JIEA COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCn1ccnc1 864350 KDUIEEZPZVPRAI-OAQYLSRUSA-N 451.910 4.214 30 50 JIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Br)cc2)cc1OC 9559887 JHMQVWZZQVIMEU-WBVHZDCISA-N 456.336 4.471 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccsc1 16115366 KHKSIGUVZJUDSD-AJSBUHFISA-N 495.597 4.471 30 50 JIEA CCOC(=O)/C(=C\N1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S)C(=O)c1ccccc1 18059581 WHMIEAOJINUPOU-OISIGJEPSA-N 468.512 4.126 30 50 JIEA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 22358552 XNNXYZUZLRWWDW-OYMQMEHPSA-N 473.326 4.381 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 16247282 YRYOSGLXLMXURW-RUZDIDTESA-N 478.589 4.084 30 50 JIEA CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4213519 FOGXJPFPZOHSQS-AYVLZSQQSA-N 488.621 4.094 30 50 JIEA biogenic,in-man COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@H]3c3cccc([N+](=O)[O-])c3)oc12 6460042 KGSBBCLDECLNNG-SFHVURJKSA-N 492.469 4.292 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1Cl 9175033 BXNCWQKADVZTRQ-JOCHJYFZSA-N 472.969 4.277 30 50 JIEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N[C@@H](C)c2cccc3ccccc23)c1=O 12219050 JYFMXETUJZOSHE-IBGZPJMESA-N 469.541 4.358 30 50 JIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NC1CCN(Cc3ccccc3)CC1)C2 14755351 GQOOPNCMOJZBOT-VWLOTQADSA-N 475.681 4.197 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(F)cc2)nc1C 8837183 BBCOYOWEUVQYJP-LJQANCHMSA-N 496.516 4.477 30 50 JIEA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC1 12571211 QMTQHQDIATYRSI-UHFFFAOYSA-N 451.563 4.210 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)ccc1OC(C)C 13451542 PQQKQZGGWKDZGR-QHCPKHFHSA-N 484.618 4.144 30 50 JIEA CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1 38228051 HZVLFTCYCLXTGV-UHFFFAOYSA-N 491.617 4.343 30 50 JIEA investigational N#C[C@H](c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1 43198519 XCPPIJCBCWUBNT-HXUWFJFHSA-N 457.559 4.153 30 50 JIEA in-man COc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3ccccc3S2(=O)=O)cc1OC 263618147 RMFKSDORIFZSBO-UHFFFAOYSA-N 481.526 4.371 30 50 JIEA O=C(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F 1875290127 YOHKTDGBCJTDGQ-NWDGAFQWSA-N 471.350 4.352 30 50 JIEA COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 1436615 UFWGEQAZCWKLID-IBGZPJMESA-N 453.882 4.202 30 50 JIEA C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 8670588 BOUSZPHIANJCJR-KRWDZBQOSA-N 468.579 4.143 30 50 JIEA C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 12342652 VMPHHBPJTVNIHI-WOJGMQOQSA-N 472.316 4.396 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20233134 YNXZWAXGNOIPHW-QHCPKHFHSA-N 452.551 4.463 30 50 JIEA O=S(=O)(/N=C(\O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)N1CCCCCC1 22591239 IPHHHXGCPGBYLD-UHFFFAOYSA-N 451.552 4.257 30 50 JIEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5[C@H]4CCO)[C@H]3C[C@@H]12 252694789 QAVKKTGTMMWWSF-LAOJUJNJSA-N 469.622 4.300 30 50 JIEA biogenic CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cccc(Br)c1 14943841 OVVLJPZVPOCQAJ-SXGZJXTBSA-N 474.376 4.304 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C 19723327 WSZPUINTHXZVTO-YJGRUCBDSA-N 499.604 4.057 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1OC 20362984 FTXOIGVVQFDUCJ-LIAVLPADSA-N 497.588 4.193 30 50 JIEA COC(=O)c1ccccc1OCc1cc(/C=N/n2c(SC)nnc2C(F)F)ccc1OC 2791931 ZTFOCJXNUYPXFR-BHGWPJFGSA-N 462.478 4.194 30 50 JIEA CCOc1cc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)ccc1OCC#N 13914759 LUZNTWLADURITK-LDADJPATSA-N 487.297 4.398 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCCC)cc1 35898407 UQQYGZXDZOQGCE-CUHUQNRHSA-N 499.604 4.058 30 50 JIEA O=C(/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F 95676677 WVGOKTYQAQEHBO-OWOJBTEDSA-N 480.148 4.295 30 50 JIEA in-vitro CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC 101683539 DWIHGMPZKRICMO-PRDVQWLOSA-N 460.652 4.245 30 50 JIEA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cccnc3)C5=O)c(O)nc2c1 263585783 MJDUUTRGPVFLGX-VNLNYSPOSA-N 466.449 4.401 30 50 JIEA biogenic COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Br)cc2)cc1OC 9559888 JHMQVWZZQVIMEU-RDJZCZTQSA-N 456.336 4.471 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 19808963 MWEQVZSDRYCKLC-FQEVSTJZSA-N 457.368 4.369 30 50 JIEA O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 19884805 DJRJWOJNLFEBTB-QGZVFWFLSA-N 464.699 4.156 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492377 BEHVDOBUKFSOBR-FJXDYQHKSA-N 475.633 4.398 30 50 JIEA C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)c2C#N)C1 3621139 LFZYFCIBKFPASB-MRXNPFEDSA-N 465.600 4.475 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 9261740 AHCMFPIYZVXFHM-JOCHJYFZSA-N 479.606 4.331 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1cccs1 16266351 WRNJHSXRDSYLPA-OAOOKAIFSA-N 465.571 4.462 30 50 JIEA C=C(C)COc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1OC 218057253 GULCQDZUNARGNR-MRXNPFEDSA-N 464.470 4.414 30 50 JIEA biogenic Cc1ccc(S(=O)(=O)OC[C@@]23[C@H]4[C@@H]5CCC[C@@H]5[C@H]5[C@H]4[C@H]4[C@H]6[C@@H]7[C@@H](CC[C@H]7[C@]2(O)[C@]65C)[C@H]43)cc1 253596146 NTDBTKBECTYHHJ-GTEJXTBLSA-N 466.643 4.262 30 50 JIEA COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O 263585651 LBMBUCGAXHUJNE-VFOSSOBBSA-N 486.476 4.304 30 50 JIEA biogenic COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 1204224 JWTBTBOQPLDZFB-OPAMFIHVSA-N 455.551 4.030 30 50 JIEA Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)c2)cc1 16115070 LBADFWVDKNSSOU-YABPMDJWSA-N 486.553 4.165 30 50 JIEA C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 20394186 IPINGCFXHHZTLV-GOSISDBHSA-N 489.692 4.327 30 50 JIEA C=CCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c2ccccc21 25582128 VSPXHZXBXFWZPS-MRCUWXFGSA-N 466.584 4.051 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492429 KCHDMFBZVUPXBR-UPCOEPLJSA-N 493.648 4.353 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccc(OC)c1OC 16384162 BUQHNOLPXPIREX-UHFFFAOYSA-N 482.562 4.056 30 50 JIEA COc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 18193462 SVAVCPQMWPWIFZ-HSZRJFAPSA-N 463.534 4.022 30 50 JIEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1 19912632 YMJMMMPIWJFXET-YMFQVDJJSA-N 485.392 4.271 30 50 JIEA CC(=O)C1=C(NC(=O)c2ccc(C(=O)NC3=C(C(C)=O)[C@@H]4[C@H](C3)C4(C)C)cc2)C[C@@H]2[C@H]1C2(C)C 245326117 JENCSNWZIBSBHC-LYWNTADJSA-N 460.574 4.184 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 252677924 BEHVDOBUKFSOBR-VRBGHGEDSA-N 475.633 4.398 30 50 JIEA biogenic O=C(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F 1875290093 RYHNRFYDLHTCAH-VXGBXAGGSA-N 471.350 4.352 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9042031 BHGVLCAWPCAJHP-GOSISDBHSA-N 451.460 4.233 30 50 JIEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1cccc(O)c1 1704324807 VAEYAQBYCBHPSA-FCDUAZGNSA-N 489.568 4.485 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 9020027 GMBMKSUHWHBHGK-QGZVFWFLSA-N 450.716 4.327 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C 9403454 HJYPGSOYKKOEDP-HSZRJFAPSA-N 452.551 4.019 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(F)c1 239235395 VWPJANHYJJQFSP-CFJRQAHESA-N 493.531 4.061 30 50 JIEA Cn1ncc(/N=C/c2cc(Br)c(Br)s2)c1C(=O)NCc1ccco1 2798462 JZLFJUARXLCZAL-CNHKJKLMSA-N 472.162 4.280 30 50 JIEA COC(=O)[C@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccc(F)cc1)C(F)(F)F 12417295 DNBIKAZKBFVDMP-MRXNPFEDSA-N 469.313 4.390 30 50 JIEA C/N=C1/S[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1/N=C/c1ccc2cc(OC)ccc2c1 229870755 IJXVQICCWQERLC-ICZHQTSVSA-N 488.569 4.344 30 50 JIEA COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(Cl)cc2Cl)OCO3)C1 252441473 XAQBDLFJHZWJEJ-XNPSNPNLSA-N 493.363 4.303 30 50 JIEA biogenic CCCC[C@H](Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC(F)(F)F)C(=O)O 953012786 HBPHMRPDLSINHQ-SFHVURJKSA-N 452.381 4.411 30 50 JIEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC2=O)cc1 16115027 DXORUWAEKZJCKU-AFEQLLIESA-N 477.502 4.114 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 20135033 NHPGZOKIKCJGML-QHCPKHFHSA-N 482.577 4.023 30 50 JIEA O=C(C[C@@H]1SC(=NS(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 1857796500 RCPVSLMJYLZQQW-FQEVSTJZSA-N 483.546 4.048 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 847597 OONNRBZHKYHTDL-CJAUYULYSA-N 463.530 4.334 30 50 JIEA C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1sc(N)nc1C 1805286 GLIOLZVNDBEIDK-UHFFFAOYSA-N 492.652 4.064 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 2866989 AYBVCNFEXBACCH-HNNXBMFYSA-N 485.997 4.348 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8738371 IDGZUNHKYWVKJL-OAQYLSRUSA-N 496.361 4.323 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Br)c1 9358827 IOSCUOZHVWCJEK-FQEVSTJZSA-N 474.351 4.381 30 50 JIEA O=C(/C=C\c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 16184299 XWXQSEGLFGVRJB-RMZPIOGSSA-N 461.901 4.476 30 50 JIEA C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 252678330 DXDKYFIPLDXNTI-TWGPGLSKSA-N 498.664 4.302 30 50 JIEA biogenic O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 725428396 BVOXWOFOSOIAQW-AMAFCZHPSA-N 484.460 4.286 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccs1 13124734 FFUZESPAEAVFDC-QFIPXVFZSA-N 464.591 4.162 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(SC)cc1 20190621 WKWVRKWCNXGWOG-UQIDSAAFSA-N 489.659 4.318 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1cccc(F)c1 239121244 JOASUGIRDJWOAK-NFKSOIJDSA-N 493.531 4.191 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1=O 12053118 KSFNZGOFEVDCGK-HHHXNRCGSA-N 465.544 4.124 30 50 JIEA C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(Br)cc1 2857198 WPJKJUSGOZDOOH-UHFFFAOYSA-N 457.397 4.345 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 9010545 QYTMMVQHHATTII-IYNHSRRRSA-N 463.486 4.038 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC 2190652 ZHWOFQQTCMCJCJ-QFIPXVFZSA-N 457.567 4.278 30 50 JIEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)NC1=O 9762833 OHCLOWLZRGLSDE-HGFPGGDJSA-N 496.770 4.078 30 50 JIEA CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)CC1 19938806 QICOPVYZYWLSOC-MHZLTWQESA-N 458.606 4.077 30 50 JIEA Cn1ccnc1[C@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N 218439948 ZZZIFTFDIKSPJL-NRFANRHFSA-N 461.978 4.499 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492277 OBCHLPCJLOFDIN-MOAOUHIHSA-N 493.648 4.353 30 50 JIEA Cc1ccc(CN=c2nc(Sc3ccc(C#N)cn3)[nH]c(Sc3ccc(C#N)cn3)n2)cc1 1875391176 CCORNQCEZCRTGK-UHFFFAOYSA-N 468.571 4.050 30 50 JIEA N#Cc1ccc(Sc2nc(Sc3ccc(C#N)cn3)nc(Sc3ccc(C#N)cn3)n2)nc1 1875391198 UGHQCVBUKBVZSU-UHFFFAOYSA-N 483.567 4.125 30 50 JIEA COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccc(Br)cc1 1178070 NFZVKVDBGBCSQO-OEAKJJBVSA-N 475.364 4.349 30 50 JIEA Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)o2)c([N+](=O)[O-])c1 2735692 VFOGSBHKKKDPQJ-AFEQLLIESA-N 477.502 4.114 30 50 JIEA c1cc(C(c2ccc(OC[C@H]3CO3)cc2)c2ccc(OC[C@H]3CO3)cc2)ccc1OC[C@@H]1CO1 100437179 IGZBSJAMZHNHKE-GMQQYTKMSA-N 460.526 4.200 30 50 JIEA COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 1153507 VXOQFSBARCNMJS-QHCPKHFHSA-N 474.513 4.194 30 50 JIEA C=CCOc1ccccc1CN1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CC#CC)C2=O)CC1 11909329 AKIZKXBYGMWPFS-SSEXGKCCSA-N 485.628 4.410 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)c(Br)c2)C2=C(CCCC2=O)N1 16392873 ZZCJDYBNNJENJZ-HRAATJIYSA-N 460.368 4.448 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1Cl 20168561 HEHHQCDXTFKAEB-OAQYLSRUSA-N 457.958 4.054 30 50 JIEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(O)cc1 100819800 TWKUFYSRAJGFIL-OLRQPGBRSA-N 460.353 4.301 30 50 JIEA C=CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)SC1=NS(=O)(=O)c1ccccc1 1857795372 UMWYOILZNPMRSV-YTGHUJMRSA-N 457.602 4.294 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2757804 OPTMETCSXBNGRK-CYFREDJKSA-N 462.502 4.146 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccs2)nc1C 8779267 MEXCEFRKFOVFQW-MRXNPFEDSA-N 470.528 4.091 30 50 JIEA Cc1csc([C@@H](C#N)C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1 195530750 SLGAUMZBHZWHSM-RQBCQMOYSA-N 451.386 4.295 30 50 JIEA Cc1cc(C#N)cnc1C(=O)N(C)Cc1ccccc1CNC(=O)c1sccc1OC(F)F 1875333361 PRZPVXWQGOAPEH-UHFFFAOYSA-N 470.501 4.127 30 50 JIEA COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc(Cl)c1OCc1cccc2ccccc12 1154395 FTEGMHPVWGZHRD-HTHFWCIQSA-N 497.960 4.477 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1 8416246 LHLGTDBQOGSUJL-IHLLOCCUSA-N 495.597 4.471 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)oc12 20219184 WXBNGQXQBDSVFI-NRFANRHFSA-N 452.482 4.111 30 50 JIEA ON=C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl 73313063 RFBJFEPPFAZMQR-UHFFFAOYSA-N 470.955 4.385 30 50 JIEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC3=CCCCC3)C(=O)[C@]12C 253405979 IPMWFGXPHWGIPW-YASZXKAXSA-N 451.519 4.049 30 50 JIEA biogenic COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 1153937 HSHCFPLVAQWVQB-JOCHJYFZSA-N 478.476 4.025 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C 13427154 IKIURODIMQUIMJ-VWLOTQADSA-N 478.589 4.084 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C 13570880 SWQNWJBNKDEYOB-KRWDZBQOSA-N 470.453 4.299 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(F)cc1 16448147 ZRTADAPEBAVMLI-INIZCTEOSA-N 483.569 4.224 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1Cl 627429 OJHSWZNJJRCONS-LJQANCHMSA-N 455.942 4.325 30 50 JIEA C=CCn1c(CNC(=O)c2ccccc2F)nnc1S[C@H](CC)C(=O)Nc1ccccc1 9302494 YQFYPMQHEIAVOC-LJQANCHMSA-N 453.543 4.043 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1OC 15023233 LTRMVIJAKVNGSJ-YIPGRGJBSA-N 497.526 4.089 30 50 JIEA COc1ccc(-c2csc(-n3nc(C)c([C@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3O)n2)cc1 100555141 NXLQOMUXTQZJLR-GHTZIAJQSA-N 493.976 4.429 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 1213078 NKGKOLFIBKPNPK-WXTAPIANSA-N 493.556 4.256 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 17861882 KANXOLNMLRJQLT-SBUREZEXSA-N 453.560 4.395 30 50 JIEA CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19883787 RDJBCCTXARRCHY-QFIPXVFZSA-N 454.592 4.172 30 50 JIEA O=C(O)[C@@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 100912158 SDFTYMHQJKDCET-UWTATZPHSA-N 459.080 4.342 30 50 JIEA COC(=O)C[C@H](CC(C)C)C1=C(O)C[C@@H](C)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O 888090818 WFAHMQJNMHJVIM-RSPPDBIESA-N 480.941 4.318 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1OC 1132255 JCPYMYSCNOPLGT-MYYSRTQBSA-N 475.497 4.399 30 50 JIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)c1 20228864 ASCWAMZTUBAJCD-XJKSGUPXSA-N 456.882 4.270 30 50 JIEA CCCC[C@]1(OC)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@]32C)O1 257355545 BDQNEBSANDOFDZ-RJYLGLDMSA-N 456.579 4.318 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC 2757927 FFUOLGDJGOYUEQ-NIYFSFCBSA-N 477.557 4.255 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 8817595 RNSWRWLNBLCIBC-DEOSSOPVSA-N 496.991 4.205 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 9275697 PNJRZLKXVIWIAW-QFIPXVFZSA-N 459.458 4.085 30 50 JIEA COc1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)c([N+](=O)[O-])c1 9332060 BNVHEYIMKGULGG-BHGWPJFGSA-N 450.476 4.396 30 50 JIEA CCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(Cl)cc3)C2=O)cc1 16675618 MNGDXASRRDUCLI-CPUXBYDOSA-N 458.971 4.442 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1cccs1 35354290 ZHCDGUOGPNXPGI-YFZFPPMRSA-N 455.532 4.055 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(OC)c2)nc1C 8914988 YGFWRBYPCCELTQ-GOSISDBHSA-N 482.489 4.169 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 6143942 XHGRDPOJZRJKMD-VWLOTQADSA-N 492.616 4.293 30 50 JIEA C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2867121 VUABZMSGBLXLNY-UHFFFAOYSA-N 489.960 4.177 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)cc1O 253402602 GMUSIPHNQBAMAL-BYINCCNUSA-N 458.422 4.156 30 50 JIEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N3c4ccccc4NC(=O)[C@@]23Cc2ccc3ccccc3n2)cc1 1772493115 KQGJFMHBGHTPJV-GDLZYMKVSA-N 491.503 4.219 30 50 JIEA CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 2852349 PLBDTWCYRZMDPL-UHFFFAOYSA-N 480.619 4.022 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C 9994039 LSTCCBUQAMKWBD-SANMLTNESA-N 490.600 4.169 30 50 JIEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc(F)cc1)CC2 12035256 GHWZNBRFOILQMO-RPBOFIJWSA-N 454.611 4.465 30 50 JIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCOCC1)C2 14742238 UCRQIJXXGGEYIR-DEOSSOPVSA-N 476.665 4.281 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 24116196 ZLXRNFHOEWDEKT-VWLOTQADSA-N 476.573 4.265 30 50 JIEA Cc1ccc(S(=O)(=O)N=C2S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 1857796490 ATRNFVLPZPTVNM-NRFANRHFSA-N 497.573 4.356 30 50 JIEA C=CCOc1ccccc1CN1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C 12151399 XCNZMINWBXYPOG-UGKGYDQZSA-N 450.608 4.388 30 50 JIEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(I)cc2)C2=C(CCCC2=O)N1 19535646 XTCUWOCPQAZWCE-GOSISDBHSA-N 451.304 4.211 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(-c4nc[nH]n4)c3)C[C@H]1C)C2=O 888088740 OPOXINYGOQRBNC-OIRASMEMSA-N 480.908 4.061 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccccc1F 20114522 AFAHTXMAKLHMLQ-LIAVLPADSA-N 493.531 4.191 30 50 JIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 100578744 GYXGRYOHBVVZAD-VWLOTQADSA-N 471.509 4.383 30 50 JIEA biogenic COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(O)cc2)CC(=O)O3)C1=O 263584954 CJVPSGZTFBKSFC-JHHOAVTDSA-N 474.465 4.475 30 50 JIEA biogenic COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)cc(OC)c1OC 263586395 UAKFGDVXVATPPC-CNQPKBAFSA-N 459.454 4.165 30 50 JIEA biogenic CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Br)s2)C2=C(CCCC2=O)N1 19774741 MVIUQYXXPGBSMK-CWTRNNRKSA-N 452.370 4.201 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(O)c1 20561793 QJDKWDOJWJASOQ-GNOCETLISA-N 467.562 4.271 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(N(C)C)cc2)cc1C 24334077 SMNNGWUGETURJH-VWLOTQADSA-N 479.621 4.380 30 50 JIEA COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 1772492325 ZEAOYOHJIHRWSU-HICQXXCISA-N 484.637 4.013 30 50 JIEA CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1 19315031 BFHPAJLWZSFDAT-SFHVURJKSA-N 451.304 4.211 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCc1ccccc1 20351266 JDTMZLWJFOUYLM-YRSQORNKSA-N 489.568 4.442 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 33732587 ZCBANYVKKBWWQY-LIUKBUMOSA-N 491.968 4.011 30 50 JIEA COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC 2775611 NBNSJSQEQCBAHL-XMMPIXPASA-N 463.530 4.294 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccccc1C 4765587 UVPRNARJLPBWIH-DPQOWFAMSA-N 489.568 4.230 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C/C=C/c3ccccc3)CC2)C1=O 12132831 QDIUGJUTZKZFEV-BVEXFFHSSA-N 455.602 4.359 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1 19731790 XFCWYQQTULAJJI-QGZVFWFLSA-N 451.304 4.068 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1 2727177 AUHXITGJGPKVRN-GAJHUEQPSA-N 453.560 4.308 30 50 JIEA C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S 8872409 VKABDNOEXOHLPM-ZHZULCJRSA-N 472.544 4.448 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C 9046136 ULFYMARQAPKXBG-NRFANRHFSA-N 487.394 4.296 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C 9271254 BGIXCHWUDRYJOC-QHCPKHFHSA-N 454.542 4.453 30 50 JIEA COc1cccc(-c2[nH]c(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)nc(=O)c2C#N)c1 12731852 IWLHANDKWXXWJG-UHFFFAOYSA-N 489.582 4.480 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc([N+](=O)[O-])cc1 22171455 ASJWDBXFDBYGSM-ACAPYZNFSA-N 480.333 4.242 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1 35377240 OUBAYOIXMDBBCD-YNXJIDDESA-N 490.394 4.404 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC 1126531 BIBPPIQFHLCOFM-NIJXNBFTSA-N 489.568 4.409 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1coc2ccccc2c1=O 1155556 QHZOHZBHIWKGQK-CPJLOUKISA-N 471.509 4.336 30 50 JIEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N[C@H](C)c2cccc3ccccc23)c1=O 12219049 JYFMXETUJZOSHE-LJQANCHMSA-N 469.541 4.358 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C 229938150 OKMKYMQOSYTWSJ-QQGMGGKWSA-N 469.578 4.429 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1117665 BMUBABOJZSMGNU-QFIPXVFZSA-N 479.485 4.093 30 50 JIEA Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccn2)n[nH]c1=S 1272217 PZEXTXZCSNSBGZ-CNHKJKLMSA-N 455.135 4.115 30 50 JIEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@H]2c1cccc(O)c1 1704324808 VAEYAQBYCBHPSA-LPOPLRKUSA-N 489.568 4.485 30 50 JIEA Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)c1 2585049 PBVOKZTZGNJRPL-OEAKJJBVSA-N 473.348 4.289 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1OC 19770486 FPAPKNAWRIADIS-BXKMTCNYSA-N 463.530 4.247 30 50 JIEA Cc1ccc(S(=O)(=O)N=C2S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 1857796491 ATRNFVLPZPTVNM-OAQYLSRUSA-N 497.573 4.356 30 50 JIEA C=C1[C@H]2CC[C@](C)([C@@H]3COc4c(CO)c5c(c(OC)c4[C@@H]3O)C(=O)O[C@H]5OC)[C@H]1CCC2(C)C 2332925141 SVIWVZYECXIJLX-WRAGKCNZSA-N 472.578 4.454 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2788535 VNRNSLHGKLQQCG-BVZFJXPGSA-N 492.528 4.155 30 50 JIEA C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 2881409 WKQSHFNHGSAJAH-OAQYLSRUSA-N 479.562 4.474 30 50 JIEA C=CCOc1ccccc1CN1CCC([C@@H](Cc2ccc(F)cc2)N(C)C(=O)COC)CC1 11870174 FBMOBEMNWFAPGB-RUZDIDTESA-N 454.586 4.319 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1 15023985 ZVBQIKHCYDSCCN-XVOBZGQLSA-N 467.500 4.080 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)cc1 239038956 FEVLUPPOECPYQT-LDLFBNOTSA-N 467.562 4.271 30 50 JIEA COc1ccc(/C=C/C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC 253470670 YEZVWVCZABOWAV-FNORWQNLSA-N 451.269 4.108 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492378 BEHVDOBUKFSOBR-OIKYVUKXSA-N 475.633 4.398 30 50 JIEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 1118939 NAFPDXGSVBDRKT-MJGOQNOKSA-N 460.299 4.346 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 2055483 UCCGIWDUKTUWSO-SFHVURJKSA-N 450.329 4.084 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 19885647 NZKHVZDZDGYJJO-HSZRJFAPSA-N 454.542 4.453 30 50 JIEA O=C1c2cccc3c(Br)ccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1 25558273 PUVXBIWVLPPMSN-UHFFFAOYSA-N 466.696 4.172 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccncc3)CC(=O)O4)C2=O)c(OC)c1OC 253411042 OCHVRALFWXZOQJ-BRLDDBHUSA-N 459.454 4.165 30 50 JIEA biogenic COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)c1 856623 OFPCNEROXTZTFZ-QFIPXVFZSA-N 460.442 4.395 30 50 JIEA COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1 12843835 PHGOWNKWSKYHBJ-VMHRPQTGSA-N 450.476 4.028 30 50 JIEA C=CCN(CC=C)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 14999283 PFURPSOKUYNGBZ-UHFFFAOYSA-N 476.621 4.143 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(C)cc3)oc12 20219369 PYDGLCRWEVIWRL-DEOSSOPVSA-N 490.556 4.050 30 50 JIEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccccc1Cl 252327531 ORYFZRPEIWTRLT-UZDQTMSSSA-N 462.933 4.315 30 50 JIEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 1121478 OXJTZSOYRYVNTH-PZJWPPBQSA-N 485.378 4.272 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8892364 XIUARJUHYKLYMJ-QHCPKHFHSA-N 458.470 4.424 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC 9088694 XBFKZILCQVJSKF-JOCHJYFZSA-N 460.442 4.395 30 50 JIEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(CC)cc3)CC2)C1=O 11787630 PFOOUDGZGYIJBM-NDEPHWFRSA-N 461.581 4.157 30 50 JIEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc(Br)ccc1O 13124707 IWUBHPIAUAZYPF-UHFFFAOYSA-N 459.369 4.008 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC 16361906 QVYWLNHYOKJZMK-HRCLSFSHSA-N 497.588 4.193 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 20135394 RERHRWUGIABRCD-GOSISDBHSA-N 463.397 4.431 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 169693409 GBFVLHNWHKULQW-ZSDLXVEASA-N 482.621 4.488 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cc(OC)c1OC 623471 MHAYOIGJIAUMSQ-SFHVURJKSA-N 464.356 4.243 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 17179925 YAJGNWHQUHDTLR-QHCPKHFHSA-N 481.549 4.222 30 50 JIEA C=CCOc1ccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 33350694 QSAHVOJSNWUZIR-HMMYKYKNSA-N 463.584 4.455 30 50 JIEA CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O 100229286 MEUSNGMLZAMARN-ZFXZZAOISA-N 473.695 4.208 30 50 JIEA in-vitro COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc(OC)c1OC 263586602 WBOWZJRGAZWSEI-IDMJCQGXSA-N 474.465 4.475 30 50 JIEA biogenic COc1cccc(-c2nc(-c3ccc(N(C)C)c(C#N)c3F)[nH]c2-c2oc(C)cc(=O)c2O)c1 1776111724 NAAAWGOTYRKIAV-UHFFFAOYSA-N 460.465 4.463 30 50 JIEA C=CCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 636157 OUCMWNCMKQCHLG-UHFFFAOYSA-N 458.499 4.449 30 50 JIEA C=CCN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 2187735 OBFRBSYBIWPVFR-FBIZOPLVSA-N 473.164 4.078 30 50 JIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3cccc(OC)c3)CC2)C1=O 12208304 ZEBSUFUIHWKUQH-LJAQVGFWSA-N 473.617 4.244 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(OC)c1OC 101916601 JWFRGYQBBVSKEK-LDLFBNOTSA-N 497.588 4.193 30 50 JIEA 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(OCc2ccccc2)c(Br)c1 253390229 LDUMHHQYGHDMDV-ZQBYVPRXSA-N 477.358 4.415 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 2758049 DNGMMOAWZDQUNA-FQRUVTKNSA-N 477.557 4.255 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)ccc1OCc1ccccc1 9375114 DHLULWDVZXXOGD-SANMLTNESA-N 486.568 4.420 30 50 JIEA C=CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 12279684 JFYZMJUARUKJOQ-XMMPIXPASA-N 490.600 4.390 30 50 JIEA CCCN1C(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S/C1=N\c1cc(C)ccc1F 1875256850 NGSFGLLJQUEABI-IPQBESIJSA-N 474.514 4.421 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccs2)cc1 8779350 OVHNGVIOPIGFMF-KRWDZBQOSA-N 484.555 4.481 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 8926726 GQGPDXDRNZRTFG-HSZRJFAPSA-N 453.535 4.350 30 50 JIEA C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1 9233582 QGGQCHPHKUXJLR-CQSZACIVSA-N 495.885 4.031 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C[C@H](C)c3ccccc3)CC2)C1=O 12002600 YWBIVHIXKGMZIU-MUAVYFROSA-N 457.618 4.449 30 50 JIEA COc1cccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1 15836321 ZDFJTBJYMFLVQG-YPKPFQOOSA-N 460.515 4.248 30 50 JIEA Oc1c(Br)cc(Br)cc1C=Nn1c(S)nnc1-c1ccccc1 239229166 UUZDZFURHMZYQO-UHFFFAOYSA-N 454.147 4.347 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492265 MFDCFYCYCXICHN-BGEVGJLHSA-N 493.648 4.353 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4767526 MGBCAJULMOMBDL-JFJYTDJESA-N 469.578 4.432 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccccc2OCC(=O)O)C1=O 9295798 RHIPJQMSZRBHMA-BOPFTXTBSA-N 459.907 4.347 30 50 JIEA Cc1ccc(C(=O)N2CCC[C@@H](C(=O)[C@@H](C#N)c3nc(O)c4c5c(sc4n3)CCCC5)C2)cc1 916846734 DCYDQXALNBADDZ-IEBWSBKVSA-N 474.586 4.313 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)nc1C 8779280 ZZHPFKGGIPRCPM-HNNXBMFYSA-N 458.492 4.222 30 50 JIEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492556 JNVAHMSLSQXLSL-PSJZCDBASA-N 472.626 4.148 30 50 JIEA CC(=O)c1cc(C#N)c(SCC(=O)Nc2ncc(Br)cc2Br)nc1C 705896 BKSBXPSQDJZCFM-UHFFFAOYSA-N 484.173 4.115 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 2838333 SRTGXGZPNMMITN-UHFFFAOYSA-N 498.004 4.398 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 35898285 OOIRTAPAFWUPGL-PCFDJQJPSA-N 499.947 4.013 30 50 JIEA C=CCOc1c(I)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1OC 2844285 TZDMKCPVQYAHSX-YBEGLDIGSA-N 479.245 4.348 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1 229939080 GBFVLHNWHKULQW-APWLEZBQSA-N 482.621 4.488 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1Cl 13282852 GAMRADIUAVFJTQ-HXUWFJFHSA-N 455.898 4.197 30 50 JIEA CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)ccc1O 13427532 AWEHYQAQGNDBBJ-DEOSSOPVSA-N 482.577 4.028 30 50 JIEA C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 19913887 FBJIAXHBIRLJDM-UHFFFAOYSA-N 461.558 4.469 30 50 JIEA N#Cc1c(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)sc2c1CCCCC2 20435978 KKEGCNZOPYBKNN-UHFFFAOYSA-N 461.006 4.437 30 50 JIEA COc1ccc(-c2csc(-n3nc(C)c([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3O)n2)cc1 100555130 NXLQOMUXTQZJLR-NQIIRXRSSA-N 493.976 4.429 30 50 JIEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C 253533433 KNOFWHBRXRNINE-UORMNIPCSA-N 484.593 4.134 30 50 JIEA biogenic O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 1122637 NJCQIHBYYWQTFV-IEBWSBKVSA-N 487.306 4.115 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 2055153 BAXOWSLWHQXBID-FQEVSTJZSA-N 463.958 4.238 30 50 JIEA biogenic,in-vitro C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 9260467 LPXOGGDZCYJBCE-UHFFFAOYSA-N 485.997 4.177 30 50 JIEA O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccc(Br)cc1 20028887 UDSKDRSZPQZZRU-UHFFFAOYSA-N 498.354 4.446 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1 35377237 OUBAYOIXMDBBCD-NGVQZCTJSA-N 490.394 4.404 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cccc4ncccc34)CC2)C1=O 11967466 YYPKJWGJUHLGSN-SSEXGKCCSA-N 480.612 4.394 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(F)cc1 20295187 IKHLKWMNJFWEDF-WAIKUNEKSA-N 452.526 4.069 30 50 JIEA CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OC(=O)CCCN1C(=O)c2ccccc2C1=O 718648 ZWBXQTSLQAHWEQ-UHFFFAOYSA-N 492.572 4.400 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 19808965 MWEQVZSDRYCKLC-HXUWFJFHSA-N 457.368 4.369 30 50 JIEA CCCC[Sn](CCCC)(CCCC)/C(C)=C/B1OC(=O)CN(C)CC(=O)O1 169794855 HCERNMHTRKELCM-UHFFFAOYSA-N 486.050 4.380 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C 9993796 XLBZGVSCCSUKKQ-XMMPIXPASA-N 499.007 4.348 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(SC)cc1 19858208 UTYNTKQEIVSPJB-TYCQWZJGSA-N 483.611 4.404 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 95190837 YIPKJWXYPUFNLK-NRFANRHFSA-N 451.910 4.214 30 50 JIEA CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 827900 GOAPCOADWUSXKN-HNNXBMFYSA-N 451.114 4.420 30 50 JIEA CCc1c(C)sc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1C#N 2797592 ZQSPIADCRLKCNN-UHFFFAOYSA-N 488.418 4.071 30 50 JIEA N#CCCN(/N=C/c1ccc(-c2ccc(Br)cc2)o1)C1=NS(=O)(=O)c2ccccc21 2978976 CEEYLNIYTHSTBX-ZVHZXABRSA-N 483.347 4.408 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8441426 RMQAWQKIXYOEQX-NRFANRHFSA-N 452.463 4.127 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16732136 BRLBIYBIBNIBBE-HSZRJFAPSA-N 454.542 4.453 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492426 KCHDMFBZVUPXBR-MOAOUHIHSA-N 493.648 4.353 30 50 JIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 11963677 WOKFSWZIPDZKBD-PMERELPUSA-N 485.628 4.170 30 50 JIEA COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)OCc4ccccc4)c(N)c23)cc1OC 19782329 OOZCQKJZSHJLPG-UHFFFAOYSA-N 460.515 4.374 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2cc(OC)c(OC)cc2c1=O 8983547 HRVBPOOBEFEYTE-UHFFFAOYSA-N 490.379 4.093 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C 9046518 HMPCCSGNXPIVOO-IBGZPJMESA-N 493.541 4.123 30 50 JIEA C#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 15013096 ZLVUTIZQWRUNFC-UNOMPAQXSA-N 464.905 4.064 30 50 JIEA Cc1ccc(S(=O)(=O)Nc2ccccc2[C@H](C#Cc2ccccc2)N2CCN(C)CC2)cc1 22064767 BEUBHWRRYJZQRD-MHZLTWQESA-N 459.615 4.136 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc(F)c1 239046435 FRDQZEAIGHKVGA-VSUDMRMVSA-N 463.505 4.182 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4nc[nH]c4c3)C[C@@H]1C)C2=O 888090196 HWCJSMYHGQLBMM-RULNZOCKSA-N 453.882 4.152 30 50 JIEA C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@@H]21)[C@@]1(C3)C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23 1772820444 ZIEXIIVSXSCSRL-MVJCNTATSA-N 492.612 4.027 30 50 JIEA N#Cc1cc(S(=O)(=O)N[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2)ccc1C(F)(F)F 1875308939 JDNOSUFVJHVTOG-ZDUSSCGKSA-N 479.402 4.033 30 50 JIEA CCOC(=O)SC1=N/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)S1 6491984 WXCBLNQGKKOXDI-POHAHGRESA-N 479.317 4.168 30 50 JIEA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CSc3nnnn3C)cs2)C2=C(CCCC2=O)N1 12416415 WTAORRUTTMBSGB-JOCHJYFZSA-N 492.630 4.171 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1 20129823 CILCKNAVYLKTDL-XMMPIXPASA-N 465.594 4.345 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 91323622 IDGZUNHKYWVKJL-NRFANRHFSA-N 496.361 4.323 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4nc[nH]n4)c3)C[C@@H]1C)C2=O 888088739 OPOXINYGOQRBNC-MCFWBGNESA-N 480.908 4.061 30 50 JIEA CN(CC(=O)Nc1c(C#N)c2c(n1C[C@@H]1CCCO1)CCCC2)c1ccc(C(=O)NC(C)(C)C)cc1 1875325520 ODUZOSWJNLPUDW-NRFANRHFSA-N 491.636 4.021 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1 2996598 XJLPOUNHDKQMGF-AVRWGWEMSA-N 465.521 4.386 30 50 JIEA Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1COc1ccccc1 9348890 HUPUMFQWJSMMLP-UFWORHAWSA-N 484.173 4.259 30 50 JIEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cc(F)cc(C(F)(F)F)c1)C2 14532833 UTZLRJJYGQGDNL-SFHVURJKSA-N 450.480 4.110 30 50 JIEA C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN([C@H](C)Cc1ccc(OC)c(OC)c1)C2 14742871 YSKWAQPELRREDB-HXUWFJFHSA-N 474.605 4.006 30 50 JIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1O 217958931 XHMXWDZHSTUNSK-SLCIXIPPSA-N 474.465 4.475 30 50 JIEA biogenic CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191747 JAUPUAFTBVTESZ-NSPYISDASA-N 455.458 4.001 30 50 JIEA C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2csc3c2CCCC3)cc1 20159801 XHOGMUZCQYOUOT-MFKUBSTISA-N 498.586 4.490 30 50 JIEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(CC)cc2)cc(Br)c1OCC 20212380 UQPMRWSWBOLWRC-FYJGNVAPSA-N 455.374 4.121 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C)cc3)oc12 20219368 PYDGLCRWEVIWRL-XMMPIXPASA-N 490.556 4.050 30 50 JIEA Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2cccc([N+](=O)[O-])c2)n1 13483513 WCMBPDGTZQDXPE-UHFFFAOYSA-N 472.509 4.124 30 50 JIEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccccc3Cl)CC2)C1=O 14883016 LKPYTLMUTLUZTI-SANMLTNESA-N 467.972 4.248 30 50 JIEA COc1ccc(C(=O)/N=C(/NC(=O)c2ccc(OC)cc2)Nc2nc3ccccc3s2)cc1 8955737 XHXUNRXIOAOEQJ-UHFFFAOYSA-N 460.515 4.352 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(OC)cc2)nc1C 8988147 SCUBYJMOQGSQEN-KRWDZBQOSA-N 468.487 4.013 30 50 JIEA CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F 43150932 JPQFGMYHKSKKGW-UHFFFAOYSA-N 476.455 4.137 30 50 JIEA in-vitro C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 257346965 IUGRRACPSNBQRS-UDFPQCQISA-N 493.556 4.360 30 50 JIEA CCOC(=O)COc1c(Cl)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC 8829860 GZUFQERJZLWLPE-QFIPXVFZSA-N 488.993 4.200 30 50 JIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Br)cc2)c1 9559984 TZQVTVNQSWZICN-KBXCAEBGSA-N 456.336 4.471 30 50 JIEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cc(OC)cc(OC)c1)CC2 12181394 WUKIXIQQVBOFLI-SXOMAYOGSA-N 496.673 4.343 30 50 JIEA COc1cc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1OC 18084242 WCDIVRIAFSSDPO-XMMPIXPASA-N 463.534 4.022 30 50 JIEA N#Cc1ccccc1-c1ccc(CN2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)o1 1875242712 YOZMKFHLHIHURJ-HSZRJFAPSA-N 484.600 4.210 30 50 JIEA O=C1NCCN1c1ccc(F)c(-c2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)no2)c1 1875333144 DDZZMONWOGSWEL-UHFFFAOYSA-N 491.323 4.427 30 50 JIEA COc1ccc(N2CCN(c3oc(/C=C/c4cc(OC)c(OC)c(OC)c4)nc3C#N)CC2)cc1 8614890 PYIAXFVDNJRYPO-BJMVGYQFSA-N 476.533 4.078 30 50 JIEA aggregator COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)c(OC)c1 1198560 HILKCTDFIGGPQX-JOCHJYFZSA-N 460.442 4.395 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccccc2Br)o1 2769882 LNIOEODJSFTKPO-FQEVSTJZSA-N 488.334 4.475 30 50 JIEA Oc1c(Br)cc(Br)cc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12 8648209 GYVNRAQCMOLECR-FBCYGCLPSA-N 462.105 4.183 30 50 JIEA CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)c1 12378827 GIFJEABLMUJUQN-MUKDWXQFSA-N 492.388 4.292 30 50 JIEA C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OCC)nnc1-c1ccccc1OC 20168635 BWFLRQFGDWXYLG-UHFFFAOYSA-N 472.592 4.417 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(OC)c1OC 20363841 JWFRGYQBBVSKEK-GNOCETLISA-N 497.588 4.193 30 50 JIEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(OC)cc1 2529626 JPTMGQNOWZVHKE-MFKUBSTISA-N 488.949 4.279 30 50 JIEA Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 19884051 MWVDEMGWPYEUED-HXUWFJFHSA-N 457.368 4.288 30 50 JIEA C#CCCC1(CCC(=O)NCC2(c3ccccc3)CC3(CN(C(=O)OC(C)(C)C)C3)C2)N=N1 2325894810 QLJSNCLATLBIBB-UHFFFAOYSA-N 450.583 4.427 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 2768093 IMSIXRDXPFPFLG-HSZRJFAPSA-N 479.529 4.137 30 50 JIEA Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1 19800603 GDLYESHVJHYNEC-CIAFOILYSA-N 453.178 4.069 30 50 JIEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)C[C@H](C)O)[C@H]3C[C@@H]12 217492552 VTQVYQCKURGPRZ-WXCPSSGJSA-N 457.611 4.201 30 50 JIEA biogenic CC(C)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 252602110 FFOFTYSLCWUXBX-FMULKQDWSA-N 487.637 4.436 30 50 JIEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1 731275 CGTBRYZSWZWSGX-OEAKJJBVSA-N 473.348 4.289 30 50 JIEA C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccccc1F 1062461 ZJTIRXANHJRDBH-KRWDZBQOSA-N 467.570 4.442 30 50 JIEA C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)OCC)cc1 12410920 UJKNUJUQTUADDH-LZXMADAPSA-N 467.547 4.018 30 50 JIEA CCCC[C@]1(OC)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1 257357253 MWJVERXLRJKQMN-CFPVAOTCSA-N 458.595 4.110 30 50 JIEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 4097470 DLVOSEUFIRPIRM-KAQKJVHQSA-N 486.649 4.303 30 50 JIEA biogenic,in-man O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2)c(Br)c1 239135368 LDUMHHQYGHDMDV-BVPHUKPHSA-N 477.358 4.415 30 50 JIEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc(Br)c1O 1138089 PXWKZHWCPWAJJE-CYBMUJFWSA-N 478.368 4.110 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)c(OC)c1OC 253412621 ROFXAQRIUKHIBC-BCUAHEQISA-N 459.454 4.165 30 50 JIEA biogenic CCOC(=O)c1c(/N=C(\O)[C@@](F)(OC)C(F)(F)F)sc(C(=O)N2CCCCC2)c1C 2190843 VKWWKRHNXHIQLV-QGZVFWFLSA-N 454.442 4.322 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2757802 OPTMETCSXBNGRK-DVECYGJZSA-N 462.502 4.146 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1 4641160 XBFHVGPRJZRMJG-XANCMCCPSA-N 495.597 4.471 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)cc1 4762919 ZGFHWTLTOVWDJR-YROCYRMSSA-N 451.563 4.484 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1 13582489 GRFNDSMMXFEBPJ-DEOSSOPVSA-N 465.594 4.345 30 50 JIEA CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccc(N2CCOCC2)cc1 245253704 KQWKRUZUUVMNIF-CLFKIUQGSA-N 496.608 4.123 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 9261737 AHCMFPIYZVXFHM-QFIPXVFZSA-N 479.606 4.331 30 50 JIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)ccc1O 263585888 NOGKELOCLVEIJP-CMBCABCVSA-N 472.449 4.229 30 50 JIEA biogenic CCc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](c2cccs2)C3)cc1 12413270 LCQALXLHCDONOG-WTOYTKOKSA-N 465.571 4.244 30 50 JIEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cc(Cl)ccc2OCc2ccccc2F)c1 32575635 HPOZWAIXYOHCKR-MXAYSNPKSA-N 478.929 4.388 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)cc1O 253407656 KAMXZFYPAYUVNE-AAOXPJKVSA-N 488.448 4.195 30 50 JIEA biogenic CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253501599 MFDCFYCYCXICHN-PNEPFPGZSA-N 493.648 4.353 30 50 JIEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492557 JNVAHMSLSQXLSL-WJGJXARVSA-N 472.626 4.148 30 50 JIEA O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 2019790 XTFNPKDYCLFGPV-OMCISZLKSA-N 461.022 4.147 30 50 JIEA in-vitro CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19883789 RDJBCCTXARRCHY-JOCHJYFZSA-N 454.592 4.172 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 20169148 JWAITRIPKWQICF-GCKAQTDUSA-N 496.387 4.186 30 50 JIEA CC(=O)C1=C(NC(=O)c2ccc(C(=O)NC3=C(C(C)=O)[C@@H]4[C@H](C3)C4(C)C)cc2)C[C@H]2[C@H]1C2(C)C 245326113 JENCSNWZIBSBHC-BYIOMEFUSA-N 460.574 4.184 30 50 JIEA C[C@@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c(C#N)c2C1 245380765 KYAPQDAXDZQHOT-OSICRVKESA-N 457.555 4.308 30 50 JIEA CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257173260 HXJDIWPGVZIJFH-KHWCNTDXSA-N 474.642 4.298 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@H]2O 257372790 BGGUBFNGVWSMLV-FCKOXNDASA-N 451.611 4.394 30 50 JIEA CC1(C)OB(c2ccc3c(C4C=CN(S(=O)(=O)c5ccccc5)C=C4)c[nH]c3c2)OC1(C)C 606241606 DDYCYXKHMMXCBB-UHFFFAOYSA-N 462.380 4.283 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(F)cc3)oc12 1110129 YSFGMMHRRLKUIY-JOCHJYFZSA-N 475.476 4.446 30 50 JIEA COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](Cc4cccc([N+](=O)[O-])c4)S3)o2)cc1 1248727 PHGOWNKWSKYHBJ-IYHCKTHZSA-N 450.476 4.028 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 9985835 GXTODJKJACOUGL-OSPHWJPCSA-N 483.586 4.404 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C/C=C/c3ccccc3)CC2)C1=O 12132825 QDIUGJUTZKZFEV-MEQIQYKBSA-N 455.602 4.359 30 50 JIEA C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC 15822791 MZGIOLYCTCQHAO-UVTDQMKNSA-N 489.297 4.218 30 50 JIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1 245226519 AEQRFIBCXXEWNK-QSRJGDSBSA-N 477.358 4.415 30 50 JIEA C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 257346962 IUGRRACPSNBQRS-HYHJDXDTSA-N 493.556 4.360 30 50 JIEA COc1ccc(-c2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc(O)c2C#N)cc1 720450 ZLKXSYCTEBJSFG-UHFFFAOYSA-N 476.436 4.359 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(F)cc1 12320245 DZNITCGRXNMZGH-XDCJIHQESA-N 455.526 4.315 30 50 JIEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1 14134116 RSYJYFYYMGWVQU-CYBMUJFWSA-N 477.015 4.104 30 50 JIEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc3c(cc2Br)OCO3)cc1 16426507 BCTCEEIIDVGXRT-GOEBONIOSA-N 454.320 4.491 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)cc1 239038957 FEVLUPPOECPYQT-VSUDMRMVSA-N 467.562 4.271 30 50 JIEA Cc1c(Br)c2ccccc2n1CC(=O)[C@@H](C#N)c1nc(N)nc(Nc2ccccc2)n1 918485826 BKPGETMEYXPHIJ-MRXNPFEDSA-N 476.338 4.100 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 9357246 WMPHGAFLQULBRO-NRFANRHFSA-N 487.394 4.376 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 19885639 ALLBAKYDVPVWBV-RUZDIDTESA-N 496.604 4.331 30 50 JIEA C=C(Cl)COc1nc2cc(F)ccc2cc1CNC[C@@H](c1cccnc1)N1CCOCC1 22853537 PKZCLFGOGHJXLX-QHCPKHFHSA-N 456.949 4.063 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)cc1 169620963 LLIBYVWJHVWPSG-WWPVKYPJSA-N 495.959 4.282 30 50 JIEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@@H]1CCCN2CCCC[C@H]12 217965804 KSPZVLLCXHQOPF-QFBILLFUSA-N 487.467 4.349 30 50 JIEA biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc1O 253414987 ZHOIOFHWDAZETM-CMBCABCVSA-N 472.449 4.229 30 50 JIEA biogenic Cc1cccc(/N=C2\S[C@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2cscn2)c1 1875257981 GQEATQMLDGVDIY-HZYJKNPPSA-N 450.589 4.290 30 50 JIEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 1100559 UUHKDTZBOSQFGZ-JOCHJYFZSA-N 460.490 4.077 30 50 JIEA C=C[C@H]1[C@H]2CC[C@@H]3[C@@H]4CC=CC(=O)NCCC[C@H]5C(O)=C(C(=O)C=C[C@H]4C[C@H]3[C@@H]2C[C@H]1C)C(=O)N5C 2332918076 FKFARFSGJXMIRP-QQFHIBDLSA-N 492.660 4.357 30 50 JIEA C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 1062460 ZJTIRXANHJRDBH-QGZVFWFLSA-N 467.570 4.442 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 2927252 CUFTURFAMUTMKG-IBGZPJMESA-N 496.423 4.428 30 50 JIEA biogenic,in-vitro COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 8662353 STUWNQZCUZVIMZ-QHCPKHFHSA-N 473.481 4.493 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 9730752 SEJVGIJDFMTRBY-MHECFPHRSA-N 469.578 4.420 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C)c(Br)c2)C2=C(CCCC2=O)N1 16392876 ZZCJDYBNNJENJZ-IIBYNOLFSA-N 460.368 4.448 30 50 JIEA O=C1Nc2ccc(Br)cc2/C1=N/c1ncc(Br)cc1Br 22340592 QNJOCIJVRRYFPW-UHFFFAOYSA-N 459.923 4.442 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(N(C)C)cc2)cc1C 24334071 SMNNGWUGETURJH-RUZDIDTESA-N 479.621 4.380 30 50 JIEA COCc1nc2ccc(NC3=CC(=O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)C3)cc2[nH]1 888089644 UMBJTYNAKFSXNN-XELLLNAOSA-N 497.935 4.299 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 1117740 IBPVCWJVMXAUCP-CVDCTZTESA-N 451.519 4.160 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](c2cccs2)C3)cc1 15319543 BBOWFRUIVGNEAM-ZPMCFJSWSA-N 481.570 4.081 30 50 JIEA COc1ccc(C(=O)/C=C/Nc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 100331588 AYGQQTNDNRVHKO-BUHFOSPRSA-N 483.502 4.221 30 50 JIEA O=C(C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@@H]6[C@H]54)c1ccc(Cl)cc1 245240187 MSYMCKLPOMNBQJ-XQLVHQHHSA-N 488.007 4.144 30 50 JIEA O=C(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F 1875290129 YOHKTDGBCJTDGQ-VXGBXAGGSA-N 471.350 4.352 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 1201239 AZJIXGPQLQPNHX-OPAMFIHVSA-N 485.577 4.039 30 50 JIEA biogenic COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC 2775612 NBNSJSQEQCBAHL-DEOSSOPVSA-N 463.530 4.294 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)cc1 4762925 ZGFHWTLTOVWDJR-JFJYTDJESA-N 451.563 4.484 30 50 JIEA C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1OC 218057189 GULCQDZUNARGNR-INIZCTEOSA-N 464.470 4.414 30 50 JIEA biogenic C[C@H](NC(=O)C1(n2cc([C@@H]3CCCC[C@@H]3O)nn2)CCOCC1)c1ccc(-c2cccc(C#N)c2)cc1 2325853378 NZHJRCPMFYRMGR-OICBGKIFSA-N 499.615 4.218 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 22275891 SKPHQOGXHBBQML-JOCHJYFZSA-N 499.405 4.462 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O 100560185 BROQCJWEWUIPCI-CJAUYULYSA-N 463.530 4.334 30 50 JIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2)c(Br)c1 239135370 LDUMHHQYGHDMDV-HAGYDGCBSA-N 477.358 4.415 30 50 JIEA COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(CCc5ccccn5)CC4)o3)o2)cc1 2050024818 ASGKIAOEQRZQCW-UHFFFAOYSA-N 485.544 4.154 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(C)cc2c1=O 2192577 NQQNBVOUVCPSCY-JOCHJYFZSA-N 453.560 4.366 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 12382756 RGCJPKIESZLPGN-HSZRJFAPSA-N 484.980 4.038 30 50 JIEA O=C(CCCCCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])ON1C(=O)CCC1=O 252496709 PPJJPRUNHLLZJD-UHFFFAOYSA-N 464.475 4.033 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl 627431 OJHSWZNJJRCONS-IBGZPJMESA-N 455.942 4.325 30 50 JIEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 1121466 OXJTZSOYRYVNTH-TZIWHRDSSA-N 485.378 4.272 30 50 JIEA COc1cccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c1OC 8413876 GODVOHXDLFFNQH-OAQYLSRUSA-N 498.377 4.468 30 50 JIEA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CN3CCOCC3)c(C)s2)C2=C(CCCC2=O)N1 12372416 AUYROJQGUGDLDB-AREMUKBSSA-N 477.630 4.495 30 50 JIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C3Cc4ccccc4C3)CC2)C1=O 15008089 BNLYRZUWPPKQCJ-SSEXGKCCSA-N 469.629 4.203 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1 16115620 HGSLOEDUNASESU-GVXSCFBNSA-N 489.568 4.409 30 50 JIEA CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 100059815 TUEXEQJMCWREDJ-LQWDYULOSA-N 469.998 4.385 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)cc1O 253407472 JXCKRJTWFNGFTE-HNJRTNGCSA-N 460.438 4.172 30 50 JIEA biogenic COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C 1153827 LIYCQLSOUOZORW-MRXNPFEDSA-N 456.451 4.062 30 50 JIEA C=CCN1C(=O)[C@@H](Cc2ccc(OCC)cc2)S/C1=N/N=C/c1ccc(OC)c(OC)c1 11565527 RPMIENGBQFAITJ-XHSKXDHISA-N 453.564 4.165 30 50 JIEA O=C(C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O)Nc1ccccc1 16115123 JNNXTFRUBQLLIU-QYJQOTDOSA-N 476.533 4.355 30 50 JIEA 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(OCc2ccccc2)c(Br)c1 253390227 LDUMHHQYGHDMDV-VDIIORNJSA-N 477.358 4.415 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 9357250 WMPHGAFLQULBRO-OAQYLSRUSA-N 487.394 4.376 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C[C@H](C)c3ccccc3)CC2)C1=O 12002597 YWBIVHIXKGMZIU-IADCTJSHSA-N 457.618 4.449 30 50 JIEA Cc1cc(C)nc(/N=C(\Nc2ccccc2Br)NS(=O)(=O)Cc2ccccc2)n1 17195506 ZEHLNBOIQKQEFJ-UHFFFAOYSA-N 474.384 4.075 30 50 JIEA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1 299791491 GAOMIDCGXNSZHX-XMMPIXPASA-N 478.589 4.162 30 50 JIEA N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12 584904991 FTIBNGABJNFFAI-POYBYMJQSA-N 467.782 4.319 30 50 JIEA in-vitro COc1ncccc1N=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S1 1875315088 ICMYVLSNXFCJRP-IBGZPJMESA-N 494.960 4.223 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C 13427144 VRFQDPQXFSMLFI-XMMPIXPASA-N 466.578 4.322 30 50 JIEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 13568549 KNLWFVRLSIPHJB-APWZRJJASA-N 451.519 4.115 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 2055484 UCCGIWDUKTUWSO-GOSISDBHSA-N 450.329 4.084 30 50 JIEA C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCc1ccccc1 2886783 DQGAGXXKXDNEIM-LJAQVGFWSA-N 480.495 4.407 30 50 JIEA CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)Sc1nc2ccccc2s1)c1csc(N)n1 242648595 RCZJVHXVCSKDKB-UHFFFAOYSA-N 478.621 4.495 30 50 JIEA C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)o3)c2c1=O 1126886 HZRXOWDADKITMY-UHFFFAOYSA-N 495.582 4.350 30 50 JIEA COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 2062532 WINMTEVCQMSZNC-VWLOTQADSA-N 493.556 4.303 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9046834 LMZHVAICQDFYGH-XMMPIXPASA-N 474.513 4.194 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1O 9296000 WKVATDLMGKROBN-SFHVURJKSA-N 470.319 4.295 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 6460125 FUMITUUBPRRAAL-FQEVSTJZSA-N 472.881 4.472 30 50 JIEA COc1cc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)c(OC)cc1Cl 13659084 XTBKCVKXWBITKL-UHFFFAOYSA-N 489.985 4.341 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1ccc(OCC)cc1 20177032 KUWJDEZNECOAQJ-UHFFFAOYSA-N 474.384 4.418 30 50 JIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(N3CCOCC3)cc2)C2=C(CCCC2=O)N1 20323541 UDJHCMZGVRAWKI-VWLOTQADSA-N 461.537 4.269 30 50 JIEA C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1OC 65361982 AKRUOOQUNKZCFI-LJQANCHMSA-N 474.565 4.009 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1)[C@@H]1C[C@@H]31 245226518 AEQRFIBCXXEWNK-JHSBMOBLSA-N 477.358 4.415 30 50 JIEA COc1cc(Br)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2OC)cc1OC 253471168 NIJHQYWPBGGWNB-BQYQJAHWSA-N 467.312 4.397 30 50 JIEA CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257173259 HXJDIWPGVZIJFH-GNECTOJFSA-N 474.642 4.298 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccsc1 16115557 LKCOLLWZSDNVNP-WTIAFYNJSA-N 495.597 4.471 30 50 JIEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cccc(OCc3cccc(Cl)c3)c2)c1 32575604 QHTOTDQBLDKEKP-OYKKKHCWSA-N 460.939 4.249 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1O 101058421 AKNGBGPREFNSAM-DPOKWSEZSA-N 479.529 4.078 30 50 JIEA C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 9262156 BOUSZPHIANJCJR-QGZVFWFLSA-N 468.579 4.143 30 50 JIEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C/C=C/c3ccccc3OC)CC2)C1=O 12279855 GGRYZQTUSZHEIZ-RZFDLJBBSA-N 489.591 4.116 30 50 JIEA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CN3CCOCC3)cs2)C2=C(CCCC2=O)N1 13572884 JFTIRKPMJGICAH-RUZDIDTESA-N 463.603 4.187 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1 21988957 WAXNIYHZFWRPGS-UTKZUKDTSA-N 483.373 4.172 30 50 JIEA in-vitro COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1 230057451 DFNBXEFVMBJZGW-KPARNRDPSA-N 463.537 4.250 30 50 JIEA COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n21 239119519 ISPNBJROTPNAAN-AREMUKBSSA-N 468.578 4.294 30 50 JIEA C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 8441873 MOVPALYUYZMGHT-UHFFFAOYSA-N 498.634 4.071 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1[N+](=O)[O-] 101925761 AHIZSWADHYMTBD-VQUVXCFPSA-N 482.533 4.084 30 50 JIEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OC 14010755 JHLYIKLWEKEQSC-LDADJPATSA-N 485.334 4.251 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1 239338801 LGOWIXGICOFMTP-PRPYNDMISA-N 482.533 4.084 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(CCCc3ccccc3)CC2)C1=O 12154588 MIRXLELUNDHZSP-LJAQVGFWSA-N 457.618 4.278 30 50 JIEA COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 409415590 RAIBZKNZHHHYSH-VNAJSCGASA-N 491.496 4.124 30 50 JIEA biogenic C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 2879952 RVDBRXVROZLZHV-HNNXBMFYSA-N 454.527 4.078 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9069997 VXJPSWPOXZLCIY-OAQYLSRUSA-N 451.548 4.402 30 50 JIEA CCCOc1ccccc1/N=C(\Nc1nc(C)cc(C)n1)NS(=O)(=O)c1ccc(C)cc1 18136442 WPZROIQXGYQBJB-UHFFFAOYSA-N 453.568 4.269 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 20135390 RERHRWUGIABRCD-SFHVURJKSA-N 463.397 4.431 30 50 JIEA CCCCCCCCn1c(N/N=C(\C)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 102296227 VBFMHZCLHCAJDD-CVKSISIWSA-N 489.418 4.382 30 50 JIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1O 253412296 QNJUSINRXOONNR-CMBCABCVSA-N 472.449 4.229 30 50 JIEA biogenic C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)OCC)Nc1ccccc1-2 3000994 BUOIVPSZVFSZFC-NRFANRHFSA-N 450.520 4.262 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Br)c1 6458865 POVADGJLXVODMO-LJQANCHMSA-N 486.318 4.429 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(O)c1 239174649 QJDKWDOJWJASOQ-VSUDMRMVSA-N 467.562 4.271 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C2=O)cc1O 253410007 MSKVMFINPAAEBA-RDPJMFKYSA-N 490.464 4.181 30 50 JIEA biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O 253499753 NAEFEKWELWZJIA-BWHFHPFWSA-N 485.621 4.286 30 50 JIEA biogenic CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1185835 NCUZGUSPERJWFZ-FQEVSTJZSA-N 483.322 4.359 30 50 JIEA C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)c2C#N)C1 2801585 CXCOOCTVVHIPCY-LLVKDONJSA-N 459.984 4.363 30 50 JIEA Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC2=O)cc1 22257974 JRTAUYBXWLHZFO-FINLKQIMSA-N 477.502 4.114 30 50 JIEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)cc1 217852013 AZTYPQGJUIWWCK-DZZWEGAPSA-N 472.449 4.490 30 50 JIEA biogenic CCOc1ccc([C@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@@H](c3ccc(C)cc3)C2(C#N)C#N)cc1 221572038 GOAUCJXLGFBQOU-ZRBLBEILSA-N 474.513 4.083 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 12319812 LSHYOYLYXFGSJF-ZAOYMGCJSA-N 455.551 4.040 30 50 JIEA C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1 12384026 SLYBTCUXQKKOBP-AWEZNQCLSA-N 485.953 4.492 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 95011316 AZMDVARSTVDJAA-NRFANRHFSA-N 451.910 4.214 30 50 JIEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F 2870757 CVYWIOTZAFGKRS-JOCHJYFZSA-N 462.493 4.465 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 8779305 PQHAZEADUJQLJW-MRXNPFEDSA-N 499.526 4.381 30 50 JIEA O=C(C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O)Nc1ccccc1 15857469 ZRKHNJSBINVBEP-TVYAFPLLSA-N 476.533 4.355 30 50 JIEA C=CCN(CC=C)c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccccc2)C1=O 39983115 ICPKXKCUIFYBJU-DYTRJAOYSA-N 488.638 4.317 30 50 JIEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cccc(O)c2)CC(=O)O3)C1=O 253414326 XCTQNBKNUWAIOS-TXAUKBGOSA-N 474.465 4.475 30 50 JIEA biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1C 24081379 HBBIEDYWTFEXDZ-QFIPXVFZSA-N 499.405 4.462 30 50 JIEA COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1Cn1nc(C)c(Br)c1C 651342 CDWPYLXWGJOSFV-FQEVSTJZSA-N 457.328 4.275 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC 847636 CPUMYYAIGPYRJW-NSYGIPOTSA-N 463.530 4.247 30 50 JIEA C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)c2ccccc2)C1=O 12342718 CJUWEVSDQOFDQO-UNOMPAQXSA-N 456.317 4.380 30 50 JIEA COc1ccc(-c2csc(N3N=C(C)[C@H]([C@@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)C3=O)n2)cc1 248005145 HEXCUYZXGUKUMU-TYPHKJRUSA-N 493.976 4.220 30 50 JIEA C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br 9259979 XCHOPZLJZQNYPG-DHDCSXOGSA-N 473.710 4.089 30 50 JIEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O 16732056 OIOOFDQFSHIXKM-RGEXLXHISA-N 462.600 4.045 30 50 JIEA C=CCn1c(-c2cc(F)ccc2Br)nnc1N1CCO[C@H](c2nnc(C(C)C)o2)C1 1705886593 HFDKCEYCKRNTCG-INIZCTEOSA-N 477.338 4.117 30 50 JIEA CC(=O)[C@@H]1[C@H](c2ccccc2I)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 8809541 XYKXLHPMZWXPPW-QHAWAJNXSA-N 465.294 4.282 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)c(Br)c1 33834252 WSQIWORFFRDESF-BAXPTACRSA-N 494.357 4.154 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc1O 253414988 ZHOIOFHWDAZETM-OYPWENPISA-N 472.449 4.229 30 50 JIEA biogenic CCC(=O)OCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347047 OPSUFMGWDSXJNL-VATKNNOISA-N 492.584 4.420 30 50 JIEA COc1ccccc1N1C(=O)C[C@H](S/C(=N/c2ccccc2)NCc2ccc3c(c2)OCO3)C1=O 8407663 UJEKLJKCPSJHQM-QHCPKHFHSA-N 489.553 4.267 30 50 JIEA C=CCN(c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O 19913843 JMWVWOGAGVPQTE-UHFFFAOYSA-N 489.641 4.186 30 50 JIEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 20057968 IHZMSQUOCCMQFL-XMMPIXPASA-N 450.579 4.486 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 199827008 GBBBBXJYFUYWJW-BZRIBIQUSA-N 464.605 4.077 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC 2776284 XYTBPPXBHMUFKM-CLOONOSVSA-N 477.557 4.255 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC 2776285 XYTBPPXBHMUFKM-UQBPGWFLSA-N 477.557 4.255 30 50 JIEA CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=N/Nc1ccc(OC(F)F)cc1[N+](=O)[O-] 100475683 QCRYCVMSVMJPIB-MFKUBSTISA-N 457.315 4.406 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc[nH]c4c3)C[C@H]1C)C2=O 888090195 HWCJSMYHGQLBMM-QVQLBTGDSA-N 453.882 4.152 30 50 JIEA C=CCN(C(=O)Cc1csc(Nc2ccc(Cl)cn2)n1)[C@H](C)c1cccc(-n2cnnn2)c1 1875351073 JSYIKJAVMJGCJR-OAHLLOKOSA-N 480.985 4.229 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C 9020118 MUDQRBSZSACXJB-AREMUKBSSA-N 492.616 4.475 30 50 JIEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1 14134117 RSYJYFYYMGWVQU-ZDUSSCGKSA-N 477.015 4.104 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 37223943 WRNJHSXRDSYLPA-ODOSVJCGSA-N 465.571 4.462 30 50 JIEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CCc3ccc(O)c(O)c3)c2=O)cc1 263586731 XGEYKOHBUMILTQ-JOCHJYFZSA-N 493.556 4.166 30 50 JIEA biogenic O=C(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F 1875290091 RYHNRFYDLHTCAH-NWDGAFQWSA-N 471.350 4.352 30 50 JIEA Cc1c(/N=C\c2cc(Br)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C 861798 ZZHMXGZTJFPJME-FBHDLOMBSA-N 465.145 4.466 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)cc2)nc1C 13570623 PLUNVIATPTYLNG-LJQANCHMSA-N 494.525 4.044 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3nc4ccc(C)cc4[nH]3)C[C@H]1C)C2=O 888089386 YSDSCWQWNXIIKW-YMXBGEKHSA-N 481.936 4.138 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492428 KCHDMFBZVUPXBR-SCQOHTHJSA-N 493.648 4.353 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2806070 VREVESIORDRRBA-DFBJGRDBSA-N 492.528 4.155 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 13130391 LGMHPTBTAJXQGA-NSFRLNINSA-N 464.474 4.218 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1)c1ccccc1 91323628 CGWUFLVATFYADR-HXUWFJFHSA-N 466.335 4.314 30 50 JIEA CCCCCCCCCCCCNC(=O)CSC(=S)N(CCC(=O)O)CCC(=O)O 100730489 XQHZGWNIQWQHHS-UHFFFAOYSA-N 462.678 4.293 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(OC)c1OC 1438553 VIQWHEIGUOPXOE-FYSMJZIKSA-N 463.530 4.247 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)nc1C 9175706 PFOIKSZMTQXCAP-LJQANCHMSA-N 494.525 4.125 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1 96304924 RPELOEFHLQIZKA-DEOSSOPVSA-N 475.545 4.349 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1OC 101915080 FTXOIGVVQFDUCJ-BQNIGPCOSA-N 497.588 4.193 30 50 JIEA C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1ccccc1OCC 9262193 HGDFANVOFAMMCX-UHFFFAOYSA-N 479.606 4.337 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 9994142 ADKQUDNIYRTOKZ-DEOSSOPVSA-N 499.007 4.348 30 50 JIEA Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cnn1-c1ccccc1 13123412 GJNHKRSSTQLEOX-JOCHJYFZSA-N 456.527 4.416 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1ccccc1 20192963 RNWUPMSEGXEJET-VWLOTQADSA-N 472.589 4.491 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 847618 CSBCXDNZYUDIBH-GKVSMKOHSA-N 493.556 4.256 30 50 JIEA Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 1110187 VMPCTXPLXZIIPI-DEOSSOPVSA-N 468.488 4.493 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1OC 1132263 JCPYMYSCNOPLGT-OYLFLEFRSA-N 475.497 4.399 30 50 JIEA CC(=O)N[C@H](Oc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1)C(Cl)(Cl)Cl 1202832 CUFGUSJHPKTMOS-QMPKWXHSSA-N 495.794 4.446 30 50 JIEA COC(=O)c1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 2776220 DOCCMPZMQDBPNK-XMMPIXPASA-N 461.514 4.063 30 50 JIEA C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC 19913892 YSYWCYOLDGFFCB-UHFFFAOYSA-N 491.584 4.477 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1C 24081395 SYNDDPGPJOVQIR-QHCPKHFHSA-N 454.542 4.453 30 50 JIEA CCCCCCCCCCCCCCCC(=O)NCCO[P@@](=O)(O)OC[C@H](O)CO 64859393 FIXMIXZULLAMCB-HXUWFJFHSA-N 453.557 4.071 30 50 JIEA in-vitro C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 2325849788 ANDUBXGZOKQJCV-KBMIEXCESA-N 453.546 4.453 30 50 JIEA Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(F)cc1 2381219 DRCOJHGLZFTRKJ-FBCYGCLPSA-N 472.137 4.486 30 50 JIEA CCOc1c(Br)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC 2914944 BONAAPQOPONMGU-AUEPDCJTSA-N 462.369 4.389 30 50 JIEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 8400936 NSHFWMABJUREJN-QHCPKHFHSA-N 477.634 4.308 30 50 JIEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc([N+](=O)[O-])c1O 15686227 JVRIJVCIKGBWOP-QFIPXVFZSA-N 451.479 4.472 30 50 JIEA N#Cc1ccccc1N1CCN(C(=O)[C@H]2CCC(=O)N(Cc3ccccc3)[C@H]2c2ccccc2)CC1 303132166 PMGQSSAOAOLMGO-WNJJXGMVSA-N 478.596 4.387 30 50 JIEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O 3462903 FZOMOAIYICKWCP-UYRXBGFRSA-N 469.515 4.092 30 50 JIEA Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](C#Cc2ccccc2)N2CCN(C)CC2)cc1 22064771 BEUBHWRRYJZQRD-HHHXNRCGSA-N 459.615 4.136 30 50 JIEA C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCCC3 1096612 LNHVZFSQHVBQLJ-UHFFFAOYSA-N 483.615 4.050 30 50 JIEA CCOc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccc(Br)cc1 2965800 MXZZJHWYHLHEGG-BHGWPJFGSA-N 465.735 4.433 30 50 JIEA CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](c1cccs1)C2 12412439 NWHQRVOUICCRFL-USCONSEESA-N 481.570 4.081 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C(F)(F)F)cc1 20386789 QHGWFFABMVHAFZ-LWLIDHTLSA-N 465.468 4.270 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1 100717247 ZAWPPHRWVHMZSZ-HYBGDYFVSA-N 451.320 4.169 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492267 MFDCFYCYCXICHN-VVLBGJCSSA-N 493.648 4.353 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC 1117735 IBPVCWJVMXAUCP-AUSIDOKSSA-N 451.519 4.160 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C[C@@H](C)c3ccccc3)CC2)C1=O 12002587 YWBIVHIXKGMZIU-BTYSJIOQSA-N 457.618 4.449 30 50 JIEA C=CCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(C(=O)N(CC=C)Cc2ccc(C#N)cc2)n1 2325710177 KQMCKVJXRWSECX-UHFFFAOYSA-N 475.552 4.482 30 50 JIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2cc(OC)ccc2OC)n1C 12149264 AIWULDYIEPSNAY-LJQANCHMSA-N 472.998 4.391 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)cc1 12319990 FEVLUPPOECPYQT-GNOCETLISA-N 467.562 4.271 30 50 JIEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S 16730669 MYXSOAWBGOLWLI-MRCUWXFGSA-N 463.584 4.046 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(C)cc1 4787352 ZBMVFYOOFTYJSJ-FMNCTDSISA-N 489.568 4.230 30 50 JIEA COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC(=O)N1C 12417132 HSBGIBTVCREYDL-PHFYZZCHSA-N 469.897 4.453 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc2c(c1)OCO2 20362876 SWPLXVNHYBUZQW-PPYUERFYSA-N 495.572 4.294 30 50 JIEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1O 13568572 ACMVBPFOOJDKRK-APWZRJJASA-N 451.519 4.201 30 50 JIEA C=C(Cl)Cn1c(=O)c(CNCc2cn3c(C)csc3n2)cc2cc(OC)c(OC)cc21 14994962 PLWOFWDRJVUSCD-UHFFFAOYSA-N 458.971 4.079 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 19770343 ZSVQRKURXIOCIL-CLOONOSVSA-N 461.514 4.155 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccccc1C 4765592 UVPRNARJLPBWIH-FMNCTDSISA-N 489.568 4.230 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C 8433233 UUFWIRGIVRRQHZ-XMMPIXPASA-N 496.991 4.124 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16730928 ZARUTSCACQLALQ-RUZDIDTESA-N 496.604 4.413 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1cccc(F)c1 20192992 CZCAVNMSZJPJDA-XMMPIXPASA-N 476.552 4.240 30 50 JIEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1 2531470 GATOBASPCSQIAF-YZSQISJMSA-N 482.558 4.324 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(OC)c2OC)cc1 2757478 CLEQDNMIYSMMRI-DEOSSOPVSA-N 463.530 4.424 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2F)nc1C 8738141 CLIQLJJWXDCMCP-SFHVURJKSA-N 482.489 4.169 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 19938345 VUTWVJSLSXDUPD-DEOSSOPVSA-N 466.578 4.322 30 50 JIEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 8818400 HMOJGTARICOGSB-RUZDIDTESA-N 471.557 4.109 30 50 JIEA CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cc(OC)c(OC)c(OC)c1 16286400 AWIFJDYMSFFQSY-QGZVFWFLSA-N 471.579 4.108 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 19885520 XLZSEKPOTPKRME-VWLOTQADSA-N 479.621 4.380 30 50 JIEA Cc1ccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)o1 20193022 GBYRSEMZAJOZQB-IBGZPJMESA-N 451.548 4.160 30 50 JIEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3cccc(C(F)(F)F)c3)o2)cc1OC 20568822 MKNFYRRURBTXDM-ROTLSHHCSA-N 484.452 4.207 30 50 JIEA CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(C)=O)=C(C)N=2 2185743 PVSMGHBIQGUJPE-BIWBSIMWSA-N 498.604 4.385 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1 20064746 KKXASHGWEYFAOG-XMMPIXPASA-N 466.578 4.322 30 50 JIEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1OCC 20175627 VPVOVAVCDBGFNS-RGVLZGJSSA-N 461.765 4.212 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1Cl 96325071 BWPKFFXDIXAZRQ-OAQYLSRUSA-N 451.910 4.214 30 50 JIEA CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@]1(C#N)C(N)=O 245310416 JDNFOGDUUBKQNK-AQWTWLKTSA-N 463.537 4.331 30 50 JIEA COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 861442 STWVZCZILTWXNP-YCRPNKLZSA-N 475.969 4.380 30 50 JIEA biogenic CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C)cc2)nc1C 8915008 WZGDFRNLVBXPJB-KRWDZBQOSA-N 452.488 4.313 30 50 JIEA COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O 218110260 OJEVINCSFPLQBQ-JHHOAVTDSA-N 491.496 4.124 30 50 JIEA biogenic O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1)[C@@H]1C[C@@H]31 240824942 QMMUBINOZXWFCU-KSRGWACSSA-N 482.290 4.004 30 50 JIEA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)c(=O)n(C)c2c1 253406998 JLBANWLWXWVOLZ-AIRTYWKNSA-N 469.449 4.197 30 50 JIEA biogenic O=C1C(=NNc2ccc(Br)cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 1749563 RBDPGGXWWTYMHM-UHFFFAOYSA-N 463.291 4.417 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1 245226516 AEQRFIBCXXEWNK-DSECZLHOSA-N 477.358 4.415 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 2776049 VJZWWXLEBTYWSG-SANMLTNESA-N 477.557 4.432 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9262011 LNLVDBPBYRROJZ-MRXNPFEDSA-N 483.569 4.224 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1 9994306 QAVLKQAUNOFPAM-VWLOTQADSA-N 496.579 4.224 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(F)cc1 20295175 IKHLKWMNJFWEDF-HJPURHCSSA-N 452.526 4.069 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(F)cc1 239038826 DZNITCGRXNMZGH-PRPYNDMISA-N 455.526 4.315 30 50 JIEA Oc1c(Br)cc(Cl)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8386781 LAPHMWTWFSTLJL-YDZHTSKRSA-N 494.825 4.420 30 50 JIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)Cc2ccc3c(c2)OCO3)n1C 11838467 PAQNMLXSIKGHFR-GOSISDBHSA-N 470.982 4.031 30 50 JIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)Cc2ccc3c(c2)OCO3)n1C 11838469 PAQNMLXSIKGHFR-SFHVURJKSA-N 470.982 4.031 30 50 JIEA CCc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(C)\C=C\c2ccc(OC)cc2)NC1=O 12466686 KFOAJUQQGCIRSV-POSAABMBSA-N 450.564 4.263 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1168531 KVNHNCWUJAKLRU-RCDICMHDSA-N 469.559 4.309 30 50 JIEA C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 8828880 DHJFVJMVUKDWLC-SFHVURJKSA-N 482.606 4.072 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2055154 BAXOWSLWHQXBID-HXUWFJFHSA-N 463.958 4.238 30 50 JIEA biogenic,in-vitro Cc1ccc(N2C(=O)[C@](NC(=O)c3ccncc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2863594 OPYGUIRFCWUXAK-QHCPKHFHSA-N 457.452 4.111 30 50 JIEA COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC(=O)N1C 8846377 HSBGIBTVCREYDL-XZHXWOGCSA-N 469.897 4.453 30 50 JIEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 16734125 CEJDSEQSAURIJJ-DEOSSOPVSA-N 499.007 4.429 30 50 JIEA Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 20064839 DGQVBIMWXPJFMT-DEOSSOPVSA-N 450.579 4.478 30 50 JIEA N#CCc1ccc(OCc2ccccc2NS(=O)(=O)c2c(Cl)nc3sccn23)cc1 728503852 CGDDTRDRQLODAA-UHFFFAOYSA-N 458.952 4.495 30 50 JIEA Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCCCC2)nc(N2CCCCC2)n1 12349656 APFFQNPYSNTBDG-HZHRSRAPSA-N 459.392 4.371 30 50 JIEA CCNC(=Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 3671547 WTGBFFKAOXOXMO-MRXNPFEDSA-N 497.907 4.215 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1 20388912 IGVPHLJCKRIXCL-XFEVJDRUSA-N 467.562 4.184 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)cc1 826324 HAEJSXCNSYJAIC-KRWDZBQOSA-N 451.304 4.068 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 6143918 DWZPACBLCPFHCO-MRXNPFEDSA-N 456.867 4.191 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccccc1 16115801 CSQSGZUUTNONMR-KSNOWIBYSA-N 489.568 4.409 30 50 JIEA C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccnc2)nc1C 16805471 ZLNUFVYLQMTZPN-LJQANCHMSA-N 493.516 4.420 30 50 JIEA COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1 6458936 QNGRWUBZEBOGJE-FHWWYNCCSA-N 479.529 4.327 30 50 JIEA CCCC(=O)O[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F 118932297 ZSPGCTALETZWPV-FWJOXNLTSA-N 472.553 4.377 30 50 JIEA C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C 207124530 XZAHPCGWUZFHBI-AATRIKPKSA-N 453.905 4.234 30 50 JIEA Cc1ccc(C(=O)[C@@H](C#N)c2nnc(-c3ccccc3)n2C)cc1NC(=O)c1ccc2c(c1)OCCO2 2325720055 SXZDEUNZJSBWDF-OAQYLSRUSA-N 493.523 4.304 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC 2776283 XYTBPPXBHMUFKM-KBMIEXCESA-N 477.557 4.255 30 50 JIEA COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4ccccc4c3)cc2)nc(OC)n1 13081290 FNCKQYSTDQBWJV-YPKPFQOOSA-N 490.541 4.256 30 50 JIEA C=CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1 2866976 JFHPNUPGZKWNFV-UHFFFAOYSA-N 490.416 4.474 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Br)cc1 9019064 NIQJDMSARBRBPA-FQEVSTJZSA-N 474.351 4.381 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCC(=O)O 882700 GAUIZIZIEYDRFC-HXUWFJFHSA-N 498.329 4.044 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 2185601 LDZVTZLZSOIBCS-FQEVSTJZSA-N 494.407 4.442 30 50 JIEA COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191872 ZFCITWKNLVIIOT-XUSGNXJCSA-N 481.496 4.027 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2779820 WZXMRNLLAZHPBO-YADARESESA-N 462.502 4.146 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9260515 GPFPRSFRYKVGEK-NRFANRHFSA-N 494.577 4.230 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 19727326 ZPGIEKONTDXIEL-GDZMOAKWSA-N 455.551 4.040 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(OC)c1OC 101916597 JWFRGYQBBVSKEK-VSUDMRMVSA-N 497.588 4.193 30 50 JIEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 257346963 IUGRRACPSNBQRS-KZBWRLRVSA-N 493.556 4.360 30 50 JIEA COC(=O)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccncc2)cc1 1108387 FWAMYLILMXAGOW-QHCPKHFHSA-N 468.465 4.393 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OC)cc1Br 1220421 ZUAFJZPPLNAIHO-LJQANCHMSA-N 470.319 4.208 30 50 JIEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 257346964 IUGRRACPSNBQRS-NRIYEGMBSA-N 493.556 4.360 30 50 JIEA O=C(O)c1cccc(/C=N/N2C(=O)c3ccccc3C23c2ccc(O)cc2Oc2cc(O)ccc23)c1O 334161183 VXAZTLDSNALWDI-IPPBACCNSA-N 494.459 4.389 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 1154322 SYVKRQRFSQEVFW-QFIPXVFZSA-N 459.458 4.085 30 50 JIEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(OC)c(C)c3C)CC2)C1=O 14878678 QJQHREKOEHFXCK-LJAQVGFWSA-N 491.607 4.220 30 50 JIEA CO[C@@H](C(=O)O[C@]12C(OC(C)C)=C(OC(C)C)C(=O)[C@@]1(C)C[C@@H]1CC[C@H](O)[C@@H]12)c1ccccc1 71786633 CYIXLHFBPSSYEX-NRLJPGDMSA-N 472.578 4.098 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)c(C)c1 914284 RPFMKJHFFKMSKQ-QHCPKHFHSA-N 474.513 4.194 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 8902792 RQFCOLGDUOOULA-DEOSSOPVSA-N 456.498 4.434 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1 8996510 LFAOWKHIQWQPCO-OAQYLSRUSA-N 487.394 4.376 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccccc1 9008171 ZWDTWFZDWIJTSO-NRFANRHFSA-N 475.372 4.294 30 50 JIEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2cc(OC)ccc2n(CC(C)C)c1=O 217912937 VDVDWMIPHRORQV-HXUWFJFHSA-N 489.524 4.204 30 50 JIEA biogenic COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc(O)cc2)CC(=O)O3)C1=O 253398901 CJVPSGZTFBKSFC-TYLRVVQJSA-N 474.465 4.475 30 50 JIEA COC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191880 LIOQLRLLNDUXAR-ODXCJYRJSA-N 451.470 4.018 30 50 JIEA O=C(O)C[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)NC1=O 2910500 SMGVDKWLPWPDJJ-QPCOYWRUSA-N 496.770 4.078 30 50 JIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c(OC)c1OC 218054280 DDAINEKJCABISI-LELXDKESSA-N 459.454 4.165 30 50 JIEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 4763962 PBIHWTVEZMXLCL-FSJXIACGSA-N 482.533 4.002 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)nc1C 9007505 PRXOTFZPKCEWGH-LJQANCHMSA-N 478.526 4.420 30 50 JIEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(CC)cc2)C3)cc([N+](=O)[O-])c1O 16447561 AANALTRGOOHFCW-WMZOPIPTSA-N 450.491 4.266 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 34856688 GCFOURIFOINHHZ-YHBQJITHSA-N 478.010 4.249 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)cc1 239425798 VGRIELWVEQPBKX-JBZDTAIVSA-N 457.954 4.439 30 50 JIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C 253533431 KNOFWHBRXRNINE-PGDNLUJHSA-N 484.593 4.134 30 50 JIEA biogenic COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 861440 STWVZCZILTWXNP-QVKFZJNVSA-N 475.969 4.380 30 50 JIEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9310186 UIOHPSLFXVRGRK-SFHVURJKSA-N 451.460 4.233 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 100127191 KANXOLNMLRJQLT-UZUQRXQVSA-N 453.560 4.395 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C 8739907 OZXAIMGUUPWOMB-QHCPKHFHSA-N 481.549 4.078 30 50 JIEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 8964623 CVYCNRBYABODFN-QHCPKHFHSA-N 473.481 4.360 30 50 JIEA biogenic C/C(=N\N=C(/N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Br)s1 100648913 MFMDSJJFMHIRRB-UWPAOYMWSA-N 485.816 4.268 30 50 JIEA Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)n(C[C@H]2CCCO2)c1C 239309753 HVHIVAVBXLLHLR-QZTJIDSGSA-N 451.596 4.397 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C1CC1 707615 KGSGCLIBQQGAQD-QFIPXVFZSA-N 453.535 4.178 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(OC)c(OC)cc2OC)cc1 708830 DHBQRWMGPMMEBL-AREMUKBSSA-N 493.556 4.432 30 50 JIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)c1 20228868 ASCWAMZTUBAJCD-BBRMVZONSA-N 456.882 4.270 30 50 JIEA CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)O)c(F)c1 113280366 MECDPCCFIDQBBP-UHFFFAOYSA-N 451.401 4.331 30 50 JIEA C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 2325849786 ANDUBXGZOKQJCV-CLOONOSVSA-N 453.546 4.453 30 50 JIEA C=CCOc1c(I)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OCC 3463315 FTBPZRFBIOWEJA-UVTDQMKNSA-N 475.373 4.476 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2cccc(OC)c2OC)n1-c1ccc(F)cc1 11839692 REWKKXACCKVRHX-UHFFFAOYSA-N 476.961 4.241 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 169693406 ZYVYFMISIQIXLC-BDPNPCRPSA-N 490.940 4.203 30 50 JIEA COc1ccccc1C(=O)N1CCN(C(=O)Nc2ccc([C@@H](C#N)c3ccccc3)cc2)CC1 915352866 KHNUDNNVFBUAPX-DEOSSOPVSA-N 454.530 4.341 30 50 JIEA CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@@H](CCCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21)NC5=O 2332926219 WSUGGLXIPUHOSG-UDIFPEJESA-N 478.633 4.015 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)nc1C 8914066 FIGLIZWKDGRPHW-OAHLLOKOSA-N 458.492 4.222 30 50 JIEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCc1nc2ccccc2[nH]1 218518776 GSMMWPDMECBGKT-UHFFFAOYSA-N 480.391 4.204 30 50 JIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc1 263586320 SOXJPDUDLJZZHC-UMUMUWHJSA-N 458.470 4.308 30 50 JIEA biogenic COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 9472423 FPWDNXAGBLKWJJ-QFIPXVFZSA-N 460.461 4.094 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 19771723 AJXCNSUVDNPYMS-NRFANRHFSA-N 487.394 4.378 30 50 JIEA C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@]23[C@H]2O[C@]2(C)CC[C@H]13 253487557 LSDFDNALGJDQTF-OBZIDOCRSA-N 478.555 4.353 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)c(C)c1 914296 RPFMKJHFFKMSKQ-HSZRJFAPSA-N 474.513 4.194 30 50 JIEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2881054 QTJPAPPKCCZCOL-UHFFFAOYSA-N 453.524 4.011 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Br)c2)cc1 8914973 OAMWQZYEEXZEKV-SFHVURJKSA-N 450.292 4.330 30 50 JIEA COc1cc([C@H](CC(=O)O)c2c(O)ccc3c2O/C(=C/c2ccc(C)o2)C3=O)cc(OC)c1O 824583242 HYAHTBRGSZYTKT-UWSDUSPXSA-N 466.442 4.239 30 50 JIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 666685 ARCLUNYZOVWKEC-CJAUYULYSA-N 463.530 4.247 30 50 JIEA COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191882 LIOQLRLLNDUXAR-MPBGBICISA-N 451.470 4.018 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccs1 16115874 LHLGTDBQOGSUJL-ANJVHQHFSA-N 495.597 4.471 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 20560999 ZCBANYVKKBWWQY-UOXRKKOCSA-N 491.968 4.011 30 50 JIEA COc1cc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)ccc1O 8413100 XKSICAAWWRMEKW-NRFANRHFSA-N 484.350 4.165 30 50 JIEA CCOC(=O)c1ccc(NC(=O)CCCC(=O)OC/C(=N/O)c2ccc(Br)cc2)cc1 9193508 KPEHNUBSLKTQBN-PLRJNAJWSA-N 491.338 4.156 30 50 JIEA Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccncc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2863595 OPYGUIRFCWUXAK-HSZRJFAPSA-N 457.452 4.111 30 50 JIEA C=CC[C@]1(c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)CCCN1C(=O)OC(C)(C)C 170618887 XLOGHFIQFYEZIE-XMMPIXPASA-N 488.610 4.323 30 50 JIEA C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Br)cc2)c1 334156991 WUYJUOPBPZLBAN-UHFFFAOYSA-O 471.360 4.288 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)nc1C 6144026 SYBZSGAPGDFGEY-INIZCTEOSA-N 454.529 4.473 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C 8915029 MQQCXMSOZSGXFV-INIZCTEOSA-N 454.529 4.391 30 50 JIEA CC[C@@H](C(=O)NCCn1nc(C(F)F)cc1C(F)F)n1nc(C(F)(F)F)c2c1CCC2 20607602 HDJSQXWIBSNBQV-NSHDSACASA-N 455.378 4.230 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC 248133292 LTRMVIJAKVNGSJ-AQWTWLKTSA-N 497.526 4.089 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9271462 ZRBYEMHYLHXWFN-QHCPKHFHSA-N 471.469 4.333 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C 9313036 ADTLVEFZAFQIOW-XMMPIXPASA-N 499.007 4.346 30 50 JIEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N23)c1 12462581 DFNBXEFVMBJZGW-NVGWLYTESA-N 463.537 4.250 30 50 JIEA CCOC(=O)C[C@](C)(O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253499031 BSEFGIOFPADDGU-YRRMLIBBSA-N 460.611 4.333 30 50 JIEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c(C)c1 8921205 LSXDPMDLSNPBSE-OAQYLSRUSA-N 487.394 4.296 30 50 JIEA COc1ccc2c(c1)[n+](CC(=O)c1ccc(-c3ccc(Br)cc3)cc1)c(CO)n2C 253470631 SFNQJVZUEANTTD-UHFFFAOYSA-N 466.355 4.279 30 50 JIEA CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857525812 USPHPIZIHYRRDU-DXNODXRFSA-N 497.680 4.312 30 50 JIEA C=CCN(C(=O)Cc1csc(Nc2ccc(Cl)cn2)n1)[C@@H](C)c1cccc(-n2cnnn2)c1 1875351072 JSYIKJAVMJGCJR-HNNXBMFYSA-N 480.985 4.229 30 50 JIEA COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cc([N+](=O)[O-])ccc4C)C3=O)n2)cc1 8396604 BYWVVGDDWFLLKX-LYBHJNIJSA-N 450.480 4.226 30 50 JIEA C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@]23[C@@H]1CC[C@]1(C)O[C@H]13 253487558 LSDFDNALGJDQTF-UIRDSNNISA-N 478.555 4.353 30 50 JIEA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1OC 4347487 FLXOGQKYYZWZAI-AFUMVMLFSA-N 453.495 4.383 30 50 JIEA COc1ccc(NCc2n[n+](CC(=O)c3ccc(Br)cc3)c3n2CCCCC3)cc1 15953402 MHCBRJAFYUTKEE-UHFFFAOYSA-N 470.391 4.163 30 50 JIEA O=C1C[C@@H](S/C(=N/Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1ccccc1 18082631 VPCZRWPDFJIRJN-JOCHJYFZSA-N 459.527 4.449 30 50 JIEA aggregator COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccccc1F 20363145 KBIQBJRBQVMMRJ-GNOCETLISA-N 463.505 4.182 30 50 JIEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 100097486 FGMFUFDEIJVNJL-NRFANRHFSA-N 492.366 4.114 30 50 JIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cn(C)nc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1 18155899 SMVIJXQTHZRTAV-RXFWQSSRSA-N 467.573 4.432 30 50 JIEA COc1c(O)ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1[N+](=O)[O-] 100986341 VPTPICWVTLYLSQ-HXUWFJFHSA-N 461.499 4.122 30 50 JIEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2cc(OC)c(O)c(OC)c2)CC(=O)O3)C1=O 263585376 HXPNWIQRDVGAMS-DDJHGGCISA-N 474.465 4.475 30 50 JIEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1 8415753 HGSLOEDUNASESU-NQHRYMMQSA-N 489.568 4.409 30 50 JIEA Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc3c(cc2Br)OCO3)cc1 16426510 BCTCEEIIDVGXRT-GDBMZVCRSA-N 454.320 4.491 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1ccccc1F 101914403 AFAHTXMAKLHMLQ-NFKSOIJDSA-N 493.531 4.191 30 50 JIEA CC(C)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 252602111 FFOFTYSLCWUXBX-KQUSEZBVSA-N 487.637 4.436 30 50 JIEA CC(C)C[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257173868 ZPRGIUGLNRKULE-KLZJZZLYSA-N 474.642 4.298 30 50 JIEA N#Cc1cc(F)cc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)c1 1857695526 NDDBKYUXYKNVKJ-XMMPIXPASA-N 463.553 4.326 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1C 9993838 YENOPWRYTGZPLK-VWLOTQADSA-N 496.579 4.224 30 50 JIEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 6489839 PICPXNMTUYRQDN-UHFFFAOYSA-N 498.533 4.079 30 50 JIEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3cn(C)c4ccccc34)CC2)C1=O 12098710 AHPRGAGZDWTJBE-LJAQVGFWSA-N 486.591 4.086 30 50 JIEA CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 12378805 QCMMVPPFUUNAKA-NPLHSSQESA-N 492.388 4.292 30 50 JIEA C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 12383880 RBVZGJLLBGRMOA-LJQANCHMSA-N 477.586 4.382 30 50 JIEA CCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 19727573 FONXOOKAIPWHAR-GDZMOAKWSA-N 455.551 4.040 30 50 JIEA COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 8854819 SQVDKFKGOQPRHA-XMMPIXPASA-N 478.545 4.328 30 50 JIEA COc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OC/C=C/c1ccccc1 20228572 LYXZCNZDTAGRIW-RTXINRTRSA-N 467.503 4.008 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br 169693569 MACSDEBOEJJHDL-STJTYLQHSA-N 490.394 4.404 30 50 JIEA COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1848443682 PMHFZUSKNHTIOA-QQTPRFGCSA-N 499.648 4.374 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccco2)cc1 9302105 BPUQCDUNUUGUDN-SFHVURJKSA-N 482.514 4.403 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 9985821 GXTODJKJACOUGL-XDHUDOTRSA-N 483.586 4.404 30 50 JIEA CCOc1cc(/C=N\NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OCc1cccc(F)c1 32577075 SAQVPNKIMRDAIJ-YSMPRRRNSA-N 488.537 4.133 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 33792436 NMLPLHKMNWPHFM-DENVIXNGSA-N 493.556 4.056 30 50 JIEA CCSc1nc2ccc(NC(=O)CSc3nnc(NN=C(C)c4ccccn4)[nH]3)cc2s1 253476431 PBNCSRBRDAJFGD-UHFFFAOYSA-N 484.636 4.488 30 50 JIEA Cc1ccc(S(=O)(=O)N2C(=O)[C@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 12533325 OCPCHSJZXLPHNS-TYGLDRHGSA-N 479.583 4.344 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(OC)ccc1OC 19732786 ISLGMHVLZDLJLJ-NSYGIPOTSA-N 463.530 4.247 30 50 JIEA COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 19770849 UMLLNJDTEJNYEB-VWLOTQADSA-N 477.557 4.466 30 50 JIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2 14531476 NCFMIZNSWOGCRH-OAQYLSRUSA-N 459.594 4.387 30 50 JIEA CC1(C)OB(c2ccc([C@@H]3[C@@H](C(=O)O)c4ccccc4C(=O)N3C3CCCC3)cc2)OC1(C)C 170018755 VPHXWHSUWFDFPM-XZOQPEGZSA-N 461.367 4.294 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(F)c1 239229165 UUZAIKJWCKNSEZ-VQUVXCFPSA-N 455.526 4.315 30 50 JIEA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(C#N)cc2)cc1OC 263585960 OGSUOLNTIKWZON-QGZVFWFLSA-N 469.449 4.495 30 50 JIEA biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C 9993799 XLBZGVSCCSUKKQ-DEOSSOPVSA-N 499.007 4.348 30 50 JIEA O=S(=O)(/N=C(/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1)c1ccccc1 12378357 MUTPYANRIYPZKZ-UHFFFAOYSA-N 498.611 4.192 30 50 JIEA CC[C@H](CNC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)Oc1cccc(Cl)c1 1875327547 YWHQQFWHTKWDME-QXOGVRMXSA-N 479.002 4.132 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 5226164 RFIFEDNHPJIVER-OSPHWJPCSA-N 477.557 4.428 30 50 JIEA biogenic C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc(OC)cc1F)CC2 11881370 NRVVGIPHCFWNNO-FTJBHMTQSA-N 484.637 4.473 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1=O 12053116 KSFNZGOFEVDCGK-MHZLTWQESA-N 465.544 4.124 30 50 JIEA COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)ccc1OCc1cccc(F)c1 12419460 XCHWHMRDLXRKBB-UHFFFAOYSA-N 473.489 4.152 30 50 JIEA COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1Cn1nc(C)c(Br)c1C 2793669 WMSOFRSVESJTOW-QPSGOUHRSA-N 471.331 4.019 30 50 JIEA C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O 8384056 OVJUTIZXWYVCLL-LDADJPATSA-N 471.332 4.136 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1 9272790 JZICTMVQNJJGNP-IBGZPJMESA-N 460.324 4.073 30 50 JIEA C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)c2C#N)C1 2801584 CXCOOCTVVHIPCY-NSHDSACASA-N 459.984 4.363 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1O 253413042 SVRNUBBECWUDMN-MITZEZRWSA-N 458.422 4.187 30 50 JIEA biogenic N#Cc1cccc(-c2nnc(COC(=O)CSCc3ccc(Br)cc3F)o2)c1 1875354425 VOSCKVBOBUPFDF-UHFFFAOYSA-N 462.300 4.486 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1Br 647129 FWVPGAPVCNBAAJ-IBGZPJMESA-N 464.356 4.243 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccn1 20193070 MYCKUBMUPWBAIU-QFIPXVFZSA-N 463.534 4.147 30 50 JIEA C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1 245284897 URSPHQRDFSRFKD-GCKMJXCFSA-N 468.554 4.474 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C 9993602 WBFSMAAWBQVSTF-DEOSSOPVSA-N 499.007 4.348 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C 13080558 SBLFZSKPQIBACC-VWLOTQADSA-N 479.621 4.380 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1OC 19770489 FPAPKNAWRIADIS-OSPHWJPCSA-N 463.530 4.247 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1 239310267 IGVPHLJCKRIXCL-VSUDMRMVSA-N 467.562 4.184 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC)CC1 14732207 BZACFDHLGSCKLX-XMMPIXPASA-N 450.627 4.436 30 50 JIEA CC1(C)OB(c2ccc([C@H]3[C@H](C(=O)O)c4ccccc4C(=O)N3C3CCCC3)cc2)OC1(C)C 170018751 VPHXWHSUWFDFPM-PKTZIBPZSA-N 461.367 4.294 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 847598 OONNRBZHKYHTDL-IQGLISFBSA-N 463.530 4.334 30 50 JIEA C=CCO[C@H]1[C@@H](O)[C@@H](OCC=C)[C@@H](OCC=C)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 4100832 YOJSECIIMJKBIT-IRXUJKQFSA-N 480.601 4.245 30 50 JIEA C=CCOc1c(Cl)cc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc1OC 15769262 DACSQFHJPPVDAD-NVNXTCNLSA-N 463.715 4.137 30 50 JIEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC 16701258 SHLRGQYOPOUEJJ-DEOSSOPVSA-N 483.561 4.416 30 50 JIEA COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 409415589 RAIBZKNZHHHYSH-QOYJSAPCSA-N 491.496 4.124 30 50 JIEA biogenic C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492452 NHESOHMXNSEJIW-OIKYVUKXSA-N 475.633 4.398 30 50 JIEA CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191737 NKJPROVRYKGCCC-LRTDBIEQSA-N 465.497 4.408 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 8817151 GUSAZNPCXUFJRH-RUZDIDTESA-N 496.604 4.331 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 13130392 LGMHPTBTAJXQGA-WOOPDLCSSA-N 464.474 4.218 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20168404 SGWYWXPKWAMHEA-SANMLTNESA-N 490.600 4.169 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 9994255 LPGYNCYUCDGDDU-RUZDIDTESA-N 478.589 4.003 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)CCc2ccccc2OC)n1-c1ccc(OC)cc1 12190570 ZWJCXZBPHVJRAR-UHFFFAOYSA-N 487.025 4.421 30 50 JIEA N#Cc1ccc(Sc2nc(=NCc3ccccc3Cl)nc(Sc3ccc(C#N)cn3)[nH]2)nc1 1875391181 HNFYDVUSXSBPBG-UHFFFAOYSA-N 488.989 4.395 30 50 JIEA CCCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12 217807446 RRATYUCMMNGJMX-RUZDIDTESA-N 479.577 4.295 30 50 JIEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2788534 VNRNSLHGKLQQCG-AVRWGWEMSA-N 492.528 4.155 30 50 JIEA O=c1[nH]c(=S)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(c1cccnc1)=N2 3613177 ZZQMPKKQLZXTBA-UHFFFAOYSA-N 489.376 4.431 30 50 JIEA C=C(C)CN(CC)C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)N2CCCC[C@H]2CC)c1=O 15004626 QJDIMAJITALZJC-JOCHJYFZSA-N 479.621 4.348 30 50 JIEA O=C(C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@@H]6[C@@H]54)c1ccc(Cl)cc1 245240185 MSYMCKLPOMNBQJ-VQACKXBJSA-N 488.007 4.144 30 50 JIEA C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1cccc(Cl)c1 12384027 SLYBTCUXQKKOBP-CQSZACIVSA-N 485.953 4.492 30 50 JIEA COc1cc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)ccc1OC(C)=O 100006841 YKCSQKXBPBZWJC-JOCHJYFZSA-N 456.535 4.480 30 50 JIEA C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O 1115022 FUFWJXZDRQRPPG-UHFFFAOYSA-N 475.522 4.051 30 50 JIEA COC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1ccc(F)cc1)C(F)(F)F 8867276 DNBIKAZKBFVDMP-INIZCTEOSA-N 469.313 4.390 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 9373953 IZGSESYTAUKZPD-IBGZPJMESA-N 460.324 4.073 30 50 JIEA COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 10013889 RHKNDDNJJWOEEM-NRFANRHFSA-N 451.910 4.214 30 50 JIEA COc1c(F)c(F)c(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(F)c1F 2879878 UURUCESJWGOVDZ-UHFFFAOYSA-N 452.326 4.359 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1 11787620 PKHLKTUUSVBELW-UHFFFAOYSA-N 499.999 4.350 30 50 JIEA CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)N(CC)C(=O)N[C@H]1c1ccccc1 13960439 HEHMKGHDVCMUCJ-NRFANRHFSA-N 450.564 4.266 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 19771872 UZGYYJFKHPDGPA-HXUWFJFHSA-N 457.368 4.369 30 50 JIEA 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-])cc2Br)o1 239254645 YOLRTDIEYOGEPB-UGKMDEAVSA-N 482.290 4.004 30 50 JIEA CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F 2195034 ACQJECCSIZCZBL-QHCPKHFHSA-N 460.452 4.039 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OCC)c2)cc1C 9375130 YKCXRHXOIWXTFY-VWLOTQADSA-N 496.604 4.418 30 50 JIEA CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@H]4C=CC(=O)C5=C(O)[C@@H](CCCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21)NC5=O 2332926217 WSUGGLXIPUHOSG-FLTVUJMMSA-N 478.633 4.015 30 50 JIEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 4261124 ZXNPLKSURNLGQV-KOEQRZSOSA-N 452.532 4.315 30 50 JIEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cccc(-n2cc(NC(=O)Cc3cccc(C)c3)cn2)c1 12164458 UOASGGMVNKZFIM-NRFANRHFSA-N 472.589 4.364 30 50 JIEA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccccc2)cc1OC 25783797 JFWKYXWCOHYPKB-WPWMEQJKSA-N 490.537 4.389 30 50 JIEA COc1cc(Br)c(C(=O)/C=C/c2cc3c(c(OC)c2OC)OCO3)cc1OC 253470802 FGSXONGUPRNJCY-AATRIKPKSA-N 451.269 4.108 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)c(OC)c1 1198556 HILKCTDFIGGPQX-QFIPXVFZSA-N 460.442 4.395 30 50 JIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Br)cc2)c1 9559982 TZQVTVNQSWZICN-KSSFIOAISA-N 456.336 4.471 30 50 JIEA C=CCNC(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 14985249 PTKNTNOQFARNPQ-UHFFFAOYSA-N 471.479 4.020 30 50 JIEA CCN1C/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)/C(=C/c2ccc(OC)c(OC)c2OC)C1 39326780 XLPNFINERWLGNC-IWGRKNQJSA-N 483.561 4.110 30 50 JIEA C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/C3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 118920786 YLGZIVFTZIXXIM-XSRZFDHBSA-N 485.665 4.103 30 50 JIEA biogenic COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(O)c2)C4=O)c(OC)c1 253401248 FMCLWZZYEDBWRI-JHHOAVTDSA-N 474.465 4.475 30 50 JIEA biogenic CCOC(=O)C(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F 98008806 WNAYOFLWAYWQIQ-UHFFFAOYSA-N 452.200 4.425 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(SC)cc1 217617190 UTYNTKQEIVSPJB-MAODMQOUSA-N 483.611 4.404 30 50 JIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3c[nH]c(CCCC)n3)CC2)C1=O 299779848 RDQKDRSHYDZAFW-LJAQVGFWSA-N 489.664 4.301 30 50 JIEA COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 1204231 JWTBTBOQPLDZFB-KSFYIVLOSA-N 455.551 4.030 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccccc1O 9235157 PABIWNFJLXYLAA-UHFFFAOYSA-N 485.997 4.058 30 50 JIEA CCOc1cccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 229939796 ONBYBEZCUFDFTA-IDOHFCRVSA-N 455.551 4.040 30 50 JIEA C=C(C)CNC(=O)[C@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826775 MJIDJHMVZZDLCE-SANMLTNESA-N 477.653 4.173 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 9008620 KKEQEFGGFQPSBF-INIZCTEOSA-N 499.526 4.381 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1C 9046818 VPOBTMVTQHDLAD-OAQYLSRUSA-N 487.394 4.296 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)c(C)c1 9065197 YAVPUXWCUUTOOW-XMMPIXPASA-N 474.513 4.194 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 19885641 ALLBAKYDVPVWBV-VWLOTQADSA-N 496.604 4.331 30 50 JIEA CC1(C)OB(c2ccc([C@H]3[C@@H](C(=O)O)c4ccccc4C(=O)N3C3CCCC3)cc2)OC1(C)C 170018759 VPHXWHSUWFDFPM-GOTSBHOMSA-N 461.367 4.294 30 50 JIEA COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 861441 STWVZCZILTWXNP-VFNWGFHPSA-N 475.969 4.380 30 50 JIEA biogenic C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O 1100428 QKVJQHFPNAQPOG-UHFFFAOYSA-N 481.555 4.041 30 50 JIEA COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc(O)c2C#N)c1 2071951 GZYVCJDJIJOBHP-UHFFFAOYSA-N 477.571 4.272 30 50 JIEA CC(C)(c1ccc(OCCCOC[C@@H]2CO2)cc1)c1ccc(OCCCOC[C@@H]2CO2)cc1 25760993 MROZYFGXESLRQQ-CLJLJLNGSA-N 456.579 4.381 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 1112637 KJLJOPPOMMBEIJ-CQSZACIVSA-N 473.961 4.478 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2845231 TXIXVPABUNYLHK-GYCJOSAFSA-N 481.520 4.386 30 50 JIEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 8816846 VEXMGRIGEQGUAW-ZMIGGIFCSA-N 488.609 4.096 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2CCN(C)C)cc1 24081295 YEVUOXLBSKZNHQ-RUZDIDTESA-N 476.573 4.265 30 50 JIEA Cc1ccc(C)c(NC(=O)C(=O)CC(=O)c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)c1 100721577 WGIUZEXOKORMPL-UHFFFAOYSA-N 466.493 4.302 30 50 JIEA C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1 2868944 QYDVHZGIGBFPPY-UHFFFAOYSA-N 475.496 4.395 30 50 JIEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)C1CCCCC1)C(F)(F)F 2872288 RXQPOKSEGTUPJH-JOCHJYFZSA-N 452.473 4.263 30 50 JIEA COc1ccc(/C(C)=N/Nc2nc(SCC(=O)c3ccc(Br)cc3)n[nH]2)cc1OC 20608332 UANBHSGQDFJKQO-FSJBWODESA-N 490.383 4.396 30 50 JIEA C=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(Cl)ccc1N1C[C@@H](C)C(O)[C@H](C)C1 1875343217 UMQJYLHNVRDELX-QZTJIDSGSA-N 474.026 4.042 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 666805 IIQXMUPDYNIFLN-VWLOTQADSA-N 493.556 4.432 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1155849 YWEGGKVGGIAPIL-CPJLOUKISA-N 493.556 4.256 30 50 JIEA COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O 2776239 CWEVDODXUCOSFM-SANMLTNESA-N 491.540 4.211 30 50 JIEA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(CN3CCOCC3)c(C)s2)C2=C(CCCC2=O)N1 12372415 AUYROJQGUGDLDB-SANMLTNESA-N 477.630 4.495 30 50 JIEA O=C1C[C@H](S/C(=N\c2ccccc2)NCc2ccc3c(c2)OCO3)C(=O)N1c1ccccc1 18029636 VPCZRWPDFJIRJN-QFIPXVFZSA-N 459.527 4.258 30 50 JIEA aggregator CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C 252680024 USPHPIZIHYRRDU-IWAJEGGYSA-N 497.680 4.312 30 50 JIEA O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 256918441 XTFNPKDYCLFGPV-UHFFFAOYSA-N 461.022 4.147 30 50 JIEA CC(C)C(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 3142246 JMJANMXPYQXATI-AWEZNQCLSA-N 453.848 4.253 30 50 JIEA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1 299762774 ASXDNMBYZNFGQJ-JOCHJYFZSA-N 480.630 4.322 30 50 JIEA CCN1C(C(=O)c2ccccc2)=C(NCCc2ccc(OC)c(OC)c2)c2ccccc2S1(=O)=O 1185810 FJPYNINGEWQPSP-UHFFFAOYSA-N 492.597 4.112 30 50 JIEA O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1Br 2258476 VYFPFAHCKIEWKI-UHFFFAOYSA-N 474.292 4.360 30 50 JIEA C=CCn1c2ccccc2c2nnc(SCc3[nH]c(C(=O)OCC)c(C)c3C(=O)OCC)nc21 2746449 AYSIINVMZKISKU-UHFFFAOYSA-N 479.562 4.448 30 50 JIEA COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(I)c1O 2884842 KWPFWLJJVGDPOB-QGZVFWFLSA-N 498.704 4.013 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccc(C)s1 4787413 RFRSVAWKJHIDGS-WVRMYWEISA-N 495.597 4.422 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 8779340 UDVMMVHZKNFSBU-KRWDZBQOSA-N 497.485 4.221 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCC([C@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)CC1 12190086 USNGAUHBMCZJBM-GIGWZHCTSA-N 495.664 4.189 30 50 JIEA CCOc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 13425452 WLDTYDRZRRGQAM-YPKPFQOOSA-N 452.536 4.101 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1F 16731241 SXZUCOHRGOLPGP-QHCPKHFHSA-N 461.493 4.074 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC 19770470 ZJMWHZDWWFIUEO-NIYFSFCBSA-N 477.557 4.255 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc2c(c1)OCO2 20029296 QPVJKINZFFKWAX-DEOSSOPVSA-N 480.561 4.123 30 50 JIEA CCOC(=O)/C(=N\Nc1ccccc1OC)C(=O)CSc1ccc(Br)cc1 101627555 SGRNWCAVSKMIDP-PYCFMQQDSA-N 451.342 4.150 30 50 JIEA N#Cc1ccccc1N1CC(C(=O)N2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)C1 1875379937 ZZHCZHWXVIOGRV-SOFGYWHQSA-N 483.399 4.122 30 50 JIEA O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 8927099 ITGQRXDFZKKNJK-KOEQRZSOSA-N 476.541 4.466 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)cc1 9008695 RCHRTQUTASDVFS-QHCPKHFHSA-N 482.577 4.023 30 50 JIEA CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)CC1 19938807 QICOPVYZYWLSOC-HHHXNRCGSA-N 458.606 4.077 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 20190552 GCFOURIFOINHHZ-CYFNAFFESA-N 478.010 4.249 30 50 JIEA COC(=O)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccncc2)cc1 1108388 FWAMYLILMXAGOW-HSZRJFAPSA-N 468.465 4.393 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(C(=O)OC)cc1 1151725 ZLBGVMJCTPTEIH-MHECFPHRSA-N 461.514 4.016 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)ccc1OC(C)=O 16293998 JNOIEHKEUITTCR-BXKMTCNYSA-N 465.502 4.138 30 50 JIEA COC(=O)c1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 2088632 FRAPYGKEKDYNQZ-QFIPXVFZSA-N 455.551 4.045 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 9275698 PNJRZLKXVIWIAW-JOCHJYFZSA-N 459.458 4.085 30 50 JIEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16730925 ZARUTSCACQLALQ-VWLOTQADSA-N 496.604 4.413 30 50 JIEA CO/N=C(\C)[C@]12ON=C(C(=O)OC)[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253502339 HMAGMEFQRZUDPW-RDVFPGIOSA-N 486.609 4.427 30 50 JIEA biogenic CC(C)C[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 253534140 ZPRGIUGLNRKULE-OKHFFDBPSA-N 474.642 4.298 30 50 JIEA biogenic CCc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 1128597 KZUOJYPQEPKJII-UHFFFAOYSA-N 467.620 4.499 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1Cl 20168565 HEHHQCDXTFKAEB-NRFANRHFSA-N 457.958 4.054 30 50 JIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)c(C)c2)cc1 8442705 DBAZUNVAHDQXPM-UHFFFAOYSA-N 479.396 4.138 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2cccc(OC)c2)nc1C 16730488 HFYQSVKVIGZFGT-IBGZPJMESA-N 496.516 4.477 30 50 JIEA COc1cccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c1OC 688552 GODVOHXDLFFNQH-NRFANRHFSA-N 498.377 4.468 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C 169693545 OKMKYMQOSYTWSJ-ACNPPRPFSA-N 469.578 4.429 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492266 MFDCFYCYCXICHN-CWSLXMDHSA-N 493.648 4.353 30 50 JIEA COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCn1ccnc1 864349 KDUIEEZPZVPRAI-NRFANRHFSA-N 451.910 4.214 30 50 JIEA C=CCOc1ccccc1CN1CCC([C@@]2(CC)NC(=O)N(CCc3scnc3C)C2=O)CC1 12190488 PYCOKDWRYGEYTC-AREMUKBSSA-N 482.650 4.172 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 19770342 ZSVQRKURXIOCIL-KBMIEXCESA-N 461.514 4.155 30 50 JIEA C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1C 2866999 YZWYKTHZBWSHGQ-UHFFFAOYSA-N 487.988 4.268 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)ccc1OCc1ccccc1 9008822 OBGHRYFOAKDJHH-SANMLTNESA-N 485.584 4.499 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc([N+](=O)[O-])cc1 12378823 XKIHORSTJKOFGF-CJEGQJQSSA-N 480.333 4.242 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1 33834340 SXDLDPLSLUKNTA-QHLBDZCJSA-N 476.367 4.015 30 50 JIEA C/C(=N\N=C(/N)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1ccc(F)cc1 100062144 NCPNPQGRSGNQMX-ACAPYZNFSA-N 453.326 4.237 30 50 JIEA C[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N)N1CCCCC1 1857799912 NKJKMNXIYHJDJC-IBGZPJMESA-N 471.627 4.064 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 16734113 PESFHBZUYCFSPP-QHCPKHFHSA-N 484.980 4.443 30 50 JIEA Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)n(C[C@H]2CCCO2)c1C 229687154 HVHIVAVBXLLHLR-ZWKOTPCHSA-N 451.596 4.397 30 50 JIEA N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)CC1 303132147 PMGQSSAOAOLMGO-GGXMVOPNSA-N 478.596 4.387 30 50 JIEA Cc1ccc(S(=O)(=O)N2CCN(c3oc(-c4cccc5ccccc45)nc3C#N)CC2)cc1 2050024849 CZNYOQJFTFENCM-UHFFFAOYSA-N 458.543 4.186 30 50 JIEA C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)c3)c2C#N)C1 3621101 HETVTOOYSHCQGK-AWEZNQCLSA-N 495.582 4.496 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 6378642 BCFGYQUPRLINLB-NDENLUEZSA-N 471.531 4.265 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 20562256 FYKDCUNGPXEVAM-CJAUYULYSA-N 462.546 4.001 30 50 JIEA O=C(CSc1n[nH]c(N/N=C/c2c[nH]c3ccccc23)n1)Nc1cccc(Br)c1 20608387 JBVXSZUJLCGSBJ-LSHDLFTRSA-N 470.356 4.225 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@H]2O 257372838 MQOLTHRQNSEHNK-XZAPKZTFSA-N 496.648 4.453 30 50 JIEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 1100558 UUHKDTZBOSQFGZ-QFIPXVFZSA-N 460.490 4.077 30 50 JIEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC2=O)cc1 6812423 JRTAUYBXWLHZFO-AFEQLLIESA-N 477.502 4.114 30 50 JIEA CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](c1cccs1)C2 15319582 NWHQRVOUICCRFL-NPFVIJTESA-N 481.570 4.081 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1 34780479 HXNYHPVRLQYBSJ-TUACAJSNSA-N 459.542 4.401 30 50 JIEA O=S(=O)(O)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F 100034468 NAIPGGGRAGKHJB-SFOWXEAESA-N 482.117 4.069 30 50 JIEA in-vitro COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C(F)(F)F)cc1 239174598 QHGWFFABMVHAFZ-JLBUNGTFSA-N 465.468 4.270 30 50 JIEA CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4CC=CC(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)C=C[C@@H]4C[C@@H]3[C@H]2C[C@H]1C 299888764 WSUGGLXIPUHOSG-XSYQVIBFSA-N 478.633 4.015 30 50 JIEA biogenic C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 2838155 TTWSIZIHSDUZBU-UHFFFAOYSA-N 491.613 4.438 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 5226168 RFIFEDNHPJIVER-MZNJEOGPSA-N 477.557 4.428 30 50 JIEA biogenic Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OC(C)C 9313080 LJZBOHJHUHBQFH-RUZDIDTESA-N 496.579 4.222 30 50 JIEA C=CCOc1c(Cl)cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1OC 15769353 PGTFTYAUVZLHSH-DHDCSXOGSA-N 463.715 4.137 30 50 JIEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cccc(O)c1 1704324806 VAEYAQBYCBHPSA-BKCZMFJTSA-N 489.568 4.485 30 50 JIEA COc1ccc(OC)c([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 6458944 ZMHBHNQTWAGBPC-DKOVKCOZSA-N 479.529 4.327 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C 8741031 UAZPKJFISWSKHY-MRXNPFEDSA-N 456.451 4.062 30 50 JIEA Cc1ccc(S(=O)(=O)Oc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 19890749 LRBIYRUYSJBTAF-UHFFFAOYSA-N 463.555 4.464 30 50 JIEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)C(C#N)(C#N)[C@H]1c1ccccc1 229977824 TVHFCERYUOADKA-AABGKKOBSA-N 450.878 4.029 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC 847637 CPUMYYAIGPYRJW-SSOJOUAXSA-N 463.530 4.247 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1 8416238 LHLGTDBQOGSUJL-KUWBRRTOSA-N 495.597 4.471 30 50 JIEA C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 9261845 LYVLJCTXNYLFLY-UHFFFAOYSA-N 485.997 4.428 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)[C@@H]1C[C@@H]31 239254644 YOLRTDIEYOGEPB-KSRGWACSSA-N 482.290 4.004 30 50 JIEA C=C(Cl)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)cc2)n1-c1ccc(OC)cc1 299763234 ZGVKCWGZSOVBRH-AWNIVKPZSA-N 470.982 4.459 30 50 JIEA C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S 2056510 ZUHQKKVFOGPVBH-LDADJPATSA-N 456.501 4.210 30 50 JIEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)C1CCCCC1)C(F)(F)F 2872287 RXQPOKSEGTUPJH-QFIPXVFZSA-N 452.473 4.263 30 50 JIEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3cc(CN4CCCCC4)cs3)CC2)C1=O 12211985 NUEGIRZSFDVNPW-RUZDIDTESA-N 458.672 4.223 30 50 JIEA CO[C@H](C(=O)O[C@]12C(OC(C)C)=C(OC(C)C)C(=O)[C@@]1(C)C[C@@H]1CC[C@H](O)[C@@H]12)c1ccccc1 71786635 CYIXLHFBPSSYEX-QIPYJWTCSA-N 472.578 4.098 30 50 JIEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 2055109 NRHGPSWJYIJZMG-IBGZPJMESA-N 464.356 4.475 30 50 JIEA O=C(O)c1ccc(NC(=S)N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 4255629 WBOJCWOYILQUBZ-UHFFFAOYSA-N 473.963 4.160 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 13551657 AZWWFJJTYQDXIC-QFIPXVFZSA-N 481.936 4.222 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC 16213006 ISOGZIFTMLLTJJ-RUZDIDTESA-N 494.588 4.107 30 50 JIEA COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CN(C)CC3)cc1OC 19798947 PNSRGATYCSGFBP-UHFFFAOYSA-N 474.586 4.356 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc2c(c1)OCO2 1129248 OSQIYGZABLVQGT-CJAUYULYSA-N 461.514 4.349 30 50 JIEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccco1 1895725 YGKXCLDSTQPVSC-UHFFFAOYSA-N 457.606 4.368 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCCOC)CC1 14537470 ZZRJUERHEVZEHV-HSZRJFAPSA-N 466.626 4.020 30 50 JIEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5[C@H]4CCO)[C@H]3C[C@H]12 217493031 QAVKKTGTMMWWSF-UYGUMBCJSA-N 469.622 4.300 30 50 JIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 19805288 PIQNUXLQAYRRIR-VOIUYBSRSA-N 478.501 4.147 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc([N+](=O)[O-])cc1 22171451 ASJWDBXFDBYGSM-CRUCUMJDSA-N 480.333 4.242 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1O 138612322 AKNGBGPREFNSAM-YYULODDRSA-N 479.529 4.078 30 50 JIEA C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc3c(c2c1=O)CCC3 1803301 BSPDEYJWAHYUKM-UHFFFAOYSA-N 457.621 4.172 30 50 JIEA COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 6459015 SVURIXJQJIGJQZ-OSVJCPFSSA-N 479.529 4.327 30 50 JIEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 8816966 HRZBGMXZWFINQR-HNNXBMFYSA-N 460.284 4.223 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl 9270890 IRYTVPMJEHNCCF-OAQYLSRUSA-N 460.933 4.408 30 50 JIEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(Br)c1 12412990 OVVLJPZVPOCQAJ-MDOVXXIYSA-N 474.376 4.304 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O 35898286 OOIRTAPAFWUPGL-RHZWSATBSA-N 499.947 4.013 30 50 JIEA O=C(C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@H]6[C@H]54)c1ccc(Cl)cc1 245240181 MSYMCKLPOMNBQJ-DTQXSGDSSA-N 488.007 4.144 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2ccncc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@H]21 247708931 HGRMLWFJJBKCES-DUOVIKOCSA-N 472.907 4.120 30 50 JIEA C#CCOc1ccc(Br)cc1/C=C1\SC(Nc2cccc(C(=O)O)c2)=NC1=O 2972384 MSTIKYZCPIWRTO-BOPFTXTBSA-N 457.305 4.242 30 50 JIEA CCOC(=O)c1sc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(C#N)c1C 12413632 ONTQXEXMBMROFD-NAZSJPOASA-N 473.986 4.284 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O 1155557 QHZOHZBHIWKGQK-IVCQMTBJSA-N 471.509 4.336 30 50 JIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 20258959 VSLPOVXEKZCGAA-CABCVRRESA-N 456.882 4.270 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1 22057060 WAXNIYHZFWRPGS-UWJYYQICSA-N 483.373 4.172 30 50 JIEA in-vitro C=C(C)Cn1c(S[C@H](C)C(=O)N2CCCCC2)nc2ccc(I)cc2c1=O 987568 YEGHXRZDRXZYQS-CQSZACIVSA-N 497.402 4.070 30 50 JIEA Cc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6459738 FWPHTQHMJRSUGB-OAQYLSRUSA-N 452.463 4.127 30 50 JIEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 8964622 CVYCNRBYABODFN-HSZRJFAPSA-N 473.481 4.360 30 50 JIEA biogenic CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(OC)cc2)nc1C 8988144 SCUBYJMOQGSQEN-QGZVFWFLSA-N 468.487 4.013 30 50 JIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2c(OC)cccc2OC)n1C 14965522 OEYLGAVVKFIOTL-KRWDZBQOSA-N 472.998 4.391 30 50 JIEA CC(C)C[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253534137 ZPRGIUGLNRKULE-NKSYLVLISA-N 474.642 4.298 30 50 JIEA biogenic CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl 1461059 DNXUUSKCGQMNKF-UPUHOZSUSA-N 463.933 4.434 30 50 JIEA CCOC(=O)c1ccc(C[C@H]2S/C(=N/N=C/c3ccc(Cl)cc3Cl)NC2=O)cc1 12124991 ZZNSGSAFCPSVDE-TVSCDJBNSA-N 450.347 4.334 30 50 JIEA C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(O)=NC1=S 13940839 WBYGBIPWCOZRNB-CXUHLZMHSA-N 486.933 4.279 30 50 JIEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1C=C[C@H]2C1 100799698 VIMOQGBNAKOFEC-PGKJETJZSA-N 451.320 4.169 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1 2057153 HDTOQEHJWXYXJS-LJQANCHMSA-N 495.357 4.085 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 8921204 LSXDPMDLSNPBSE-NRFANRHFSA-N 487.394 4.296 30 50 JIEA C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nnc1-c1ccccn1 20220624 KJCNTLZDQFFXDC-UHFFFAOYSA-N 483.619 4.374 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 2185844 PCOVJURAVHGLTF-KBMIEXCESA-N 465.521 4.386 30 50 JIEA COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191871 ZFCITWKNLVIIOT-LAJNKCICSA-N 481.496 4.027 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1OC 1132252 JCPYMYSCNOPLGT-OWJWWREXSA-N 475.497 4.399 30 50 JIEA C=CCOc1ccccc1CN1CCC([C@]2(CC)NC(=O)N(CCc3scnc3C)C2=O)CC1 12190487 PYCOKDWRYGEYTC-SANMLTNESA-N 482.650 4.172 30 50 JIEA Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(C[C@H]2CCCO2)c1C 239339072 LQROIDHYGYZSPR-GGAORHGYSA-N 478.593 4.093 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 2837759 CUZFNZFLUZPCIZ-UHFFFAOYSA-N 483.977 4.090 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Br)c1 2845457 POVADGJLXVODMO-IBGZPJMESA-N 486.318 4.429 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCc1ccccc1 9375116 DHLULWDVZXXOGD-AREMUKBSSA-N 486.568 4.420 30 50 JIEA C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 68572866 ZKOHCNYCNWCQJU-UHFFFAOYSA-N 468.198 4.214 30 50 JIEA Cc1ccc(S(=O)(=O)/N=C2/C=C(S(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc32)cc1 100634114 INGPJNBXKIVOSX-LVWGJNHUSA-N 465.552 4.036 30 50 JIEA O=C(C[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54)c1ccc(Cl)cc1 252461479 MSYMCKLPOMNBQJ-LMOSZMRRSA-N 488.007 4.144 30 50 JIEA biogenic CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 252679548 OBCHLPCJLOFDIN-YHXSMJMOSA-N 493.648 4.353 30 50 JIEA biogenic CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC 2190653 ZHWOFQQTCMCJCJ-JOCHJYFZSA-N 457.567 4.278 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C(F)(F)F)cc1 16361557 QHGWFFABMVHAFZ-KHDYIWLOSA-N 465.468 4.270 30 50 JIEA C=CCSc1nc(O)c(C(c2ccc(C(C)C)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1 12382950 HJGBWUMUEIPBPK-UHFFFAOYSA-N 498.630 4.124 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 13551659 AZWWFJJTYQDXIC-JOCHJYFZSA-N 481.936 4.222 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1 20561806 SXDLDPLSLUKNTA-OEPMTFCVSA-N 476.367 4.015 30 50 JIEA CCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)CCc3ccc4c(c3)OCO4)C2=O)cc1 95349897 JWKSIJHPJZIMEZ-PSZYXBCASA-N 496.589 4.102 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccs1 20363875 SYBRBABYWVSVAT-WRPOGVCQSA-N 481.570 4.113 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccccc2OCC(=O)OC)C1=O 2969043 CGGVVDJGLBBOJK-ZHZULCJRSA-N 483.542 4.181 30 50 JIEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cccs1 8779071 LEDMHNGTUJKBJS-DMVFFGLYSA-N 491.421 4.333 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 12382755 DKNGDGRTUYBKMW-QHCPKHFHSA-N 484.980 4.038 30 50 JIEA COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 19938366 DMINLHDXIUXMEJ-HSZRJFAPSA-N 470.566 4.243 30 50 JIEA COc1cccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C2CC2)c1OC 20605974 LJEJYPDYTLDBRX-SFHVURJKSA-N 458.308 4.207 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 2775521 PGFFENRDEDFYSF-FQEVSTJZSA-N 478.383 4.251 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 9073421 KKEQEFGGFQPSBF-MRXNPFEDSA-N 499.526 4.381 30 50 JIEA CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1 14263648 LBGFKUUHOPIEMA-PEARBKPGSA-N 490.645 4.053 30 50 JIEA biogenic,investigational NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 38141476 RRRXPPIDPYTNJG-UHFFFAOYSA-N 499.142 4.242 30 50 JIEA biogenic,in-man COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl 252327532 ORYFZRPEIWTRLT-VCFCXOPSSA-N 462.933 4.315 30 50 JIEA CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1OCC 1421115 ABICYSRDGGMQHO-UHFFFAOYSA-N 471.579 4.029 30 50 JIEA C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2sc3c(c2c1=O)CCC3 6147744 KIMXSCJDEMSAOA-UHFFFAOYSA-N 455.649 4.310 30 50 JIEA COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 19535828 REVYTAOBDZWCHK-XMMPIXPASA-N 463.530 4.424 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2Br)S1)c1ccc(Cl)cc1 12343007 AOTWSUPWDSRMBA-PZLKWIMZSA-N 479.787 4.443 30 50 JIEA CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)o2)cc1 16115530 IZXCQPKDLIKBPN-YYHBXHNPSA-N 490.541 4.074 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 22146511 NDGLHENWHYAWCM-VOCPSOEZSA-N 464.474 4.218 30 50 JIEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 96300447 LDGQGHWDYHBNCW-QFIPXVFZSA-N 481.936 4.222 30 50 JIEA Cc1cccc(NC(=O)C(=O)CC(=O)c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c1C 100721527 FCEMZOGKJVGDSV-UHFFFAOYSA-N 466.493 4.302 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccccc1C 4765573 UVPRNARJLPBWIH-WYRQLCSISA-N 489.568 4.230 30 50 JIEA COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c[nH]c2ccccc12 8671338 OACYPOOCIAOSFF-ZVHZXABRSA-N 465.491 4.332 30 50 JIEA COC(=O)C[C@H](CC(C)C)C1=C(O)C[C@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O 888090817 WFAHMQJNMHJVIM-ORPWPGRKSA-N 480.941 4.318 30 50 JIEA C=CCn1c(SCC(=O)Nc2c(C)nn(Cc3ccccc3)c2C)nnc1[C@H](O)c1ccccc1 645879 IKYLPJHVQTVPIN-XMMPIXPASA-N 488.617 4.138 30 50 JIEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(CC)cc2)C3)cc([N+](=O)[O-])c1O 16447565 AANALTRGOOHFCW-AEFFLSMTSA-N 450.491 4.266 30 50 JIEA C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]2(C)[C@@]1(O)[C@@H](O)COC(=O)c1ccccc1 257356285 HFSRFISDFFUJHK-POCHVZBNSA-N 480.576 4.357 30 50 JIEA Cc1c(Br)c2ccccc2n1CC(=O)[C@H](C#N)c1nc(N)nc(Nc2ccccc2)n1 918485825 BKPGETMEYXPHIJ-INIZCTEOSA-N 476.338 4.100 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 863372 CHAOEBNJENHQLX-BXKMTCNYSA-N 478.501 4.147 30 50 JIEA O=C(CO/N=C/c1cc2c(cc1Br)OCO2)Nc1ccc(OC(F)(F)Cl)cc1 3624958 OKFKXFDWFGPIBO-QPJQQBGISA-N 477.645 4.335 30 50 JIEA CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1 22011578 OZBOESGNDSVMDK-UHFFFAOYSA-N 482.544 4.052 30 50 JIEA in-vitro C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 2849378 XVYCTUGIHZWAHD-UHFFFAOYSA-N 485.997 4.095 30 50 JIEA COc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 8413383 JGRADBKLDJNITL-NRFANRHFSA-N 468.351 4.459 30 50 JIEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1I 19639405 FTOUHRLAGHBCBI-QGZVFWFLSA-N 451.304 4.212 30 50 JIEA CCOc1cccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 20561678 ONBYBEZCUFDFTA-GDZMOAKWSA-N 455.551 4.040 30 50 JIEA COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12 28340894 XVWPFYDMUFBHBF-KBMIEXCESA-N 479.646 4.493 30 50 JIEA in-vitro COc1ccc(S(=O)(=O)N/N=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)c1 32577072 LWDMPFJPKOIYBP-QFEZKATASA-N 490.965 4.257 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 33834241 JKOJYISGDMYYBG-DBHUXMBNSA-N 491.968 4.009 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br 33834349 HRXFYAMIXLHVJV-LLSQANQASA-N 476.367 4.015 30 50 JIEA CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)SC1=Nc1ccc(N2CCOCC2)cc1 252603168 FOISLVZQVGXEQX-PAPBZEPUSA-N 492.645 4.292 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1[N+](=O)[O-] 12319955 AHIZSWADHYMTBD-XDCJIHQESA-N 482.533 4.084 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1 628516 HYECEZLEQLZHTE-GOSISDBHSA-N 464.356 4.243 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 8440584 FYLNQKDDIDMQSU-NRFANRHFSA-N 467.367 4.482 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 8859559 SZRFQEOAMRTGGY-SFHVURJKSA-N 451.460 4.151 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1 9008172 ZWDTWFZDWIJTSO-OAQYLSRUSA-N 475.372 4.294 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Br)OCO2 12385030 OLAPMLVTMVPNMP-MPZARTNMSA-N 485.334 4.409 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](c2cccs2)C3)cc1 12411751 BBOWFRUIVGNEAM-YHYVQYDKSA-N 481.570 4.081 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 8905318 DBHBCZWKHWORFH-HSZRJFAPSA-N 450.579 4.441 30 50 JIEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 12342656 BOMARLYNFCKLLF-WOJGMQOQSA-N 472.316 4.396 30 50 JIEA COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Cl)c1OCc1cccc2ccccc12 16115409 FTEGMHPVWGZHRD-KSRKCLLLSA-N 497.960 4.477 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(Cl)c1 239173893 OWICCBYIAMXOGG-YIILKADPSA-N 457.954 4.439 30 50 JIEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1O 13568571 ACMVBPFOOJDKRK-QFBILLFUSA-N 451.519 4.201 30 50 JIEA C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 16115050 SZNDJEVAGWXABA-STZFKDTASA-N 450.516 4.081 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20029429 AWLFDFLAZHKHCV-OAQYLSRUSA-N 487.394 4.378 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)cc1 2996599 XJLPOUNHDKQMGF-BVZFJXPGSA-N 465.521 4.386 30 50 JIEA COc1ccc(NC(CCCN2C(=O)c3ccccc3C2=O)=C2C(=O)CC(C)(C)CC2=O)cc1 8846792 BYWCTLDAJAPDGN-UHFFFAOYSA-N 460.530 4.396 30 50 JIEA O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 9020097 DJRJWOJNLFEBTB-KRWDZBQOSA-N 464.699 4.156 30 50 JIEA O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O)Nc1ccccc1 15857472 ZRKHNJSBINVBEP-QYJQOTDOSA-N 476.533 4.355 30 50 JIEA Cc1ccc(C(=O)N2CCC[C@H](C(=O)[C@@H](C#N)c3nc(O)c4c5c(sc4n3)CCCC5)C2)cc1 916846736 DCYDQXALNBADDZ-PKOBYXMFSA-N 474.586 4.313 30 50 JIEA N#Cc1ccc(Sc2nc(=NCc3cccc(Cl)c3)nc(Sc3ccc(C#N)cn3)[nH]2)nc1 1875391182 JSEMETZPLLVFDJ-UHFFFAOYSA-N 488.989 4.395 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 20058005 LJLOULDGCZDEBN-UZUQRXQVSA-N 455.551 4.030 30 50 JIEA Cc1nn(-c2ccccc2)c(C)c1CC(=O)[C@@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3 916846975 IPEYTXXBGUUNMM-LJQANCHMSA-N 457.559 4.497 30 50 JIEA CC1=C(C(=O)c2ccccc2)[C@](NC(=O)c2ccncc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 2863599 MRQNKKIUDRRYCH-RUZDIDTESA-N 479.458 4.312 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccccc1 16115797 CSQSGZUUTNONMR-DCEDVJGZSA-N 489.568 4.409 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 9730751 SEJVGIJDFMTRBY-UUOWRZLLSA-N 469.578 4.420 30 50 JIEA Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 16115193 YBQQSRIBRXFVBJ-PSZYXBCASA-N 486.553 4.165 30 50 JIEA COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O 263585237 GORXQCVCWBHXSQ-CTPANLQCSA-N 457.438 4.270 30 50 JIEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)cc1 4762940 ZGFHWTLTOVWDJR-XORNHQRDSA-N 451.563 4.484 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 9270866 ZXKBHGMKNKMZCR-JOCHJYFZSA-N 459.458 4.085 30 50 JIEA CCOC(=O)C[C@](C)(O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253499026 BSEFGIOFPADDGU-CSCSPOELSA-N 460.611 4.333 30 50 JIEA biogenic CCOC(=O)c1c(/C=C/C(=O)c2ccc(I)cc2)ccc(OC)c1OC 12489695 YVUCBWRNMRGZMM-YRNVUSSQSA-N 466.271 4.381 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(OC)c(OC)cc2OC)cc1 708831 DHBQRWMGPMMEBL-SANMLTNESA-N 493.556 4.432 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C 9334412 GEJTVGQARXMZBZ-SFHVURJKSA-N 498.513 4.021 30 50 JIEA Cc1ccccc1-n1nc(C(=O)[C@H](C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c2c1CCC2 195696769 XLXWHYQSAPCYSY-KRWDZBQOSA-N 469.570 4.336 30 50 JIEA CC(C)c1noc(CCCN2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)n1 218539843 AKNBGTABPLFGKM-UHFFFAOYSA-N 488.411 4.224 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 847596 OONNRBZHKYHTDL-AVRWGWEMSA-N 463.530 4.334 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1 8415725 CSQSGZUUTNONMR-BUUDZMLXSA-N 489.568 4.409 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 8779339 UDVMMVHZKNFSBU-QGZVFWFLSA-N 497.485 4.221 30 50 JIEA N#Cc1c(N2CCN(C(=S)NCc3ccccc3)CC2)nc(-c2ccco2)c2c1CCCC2 13756191 OUNPHZCNDJRMAD-UHFFFAOYSA-N 457.603 4.289 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1 20219397 ZGUSQPMJNFBCEA-JOCHJYFZSA-N 463.534 4.147 30 50 JIEA C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cccc(OC)c1 2875527 TZTONULKXXORAC-UHFFFAOYSA-N 465.579 4.002 30 50 JIEA C=CCN(CC=C)C(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC2=CCCCC2)c1=O 14987343 OEXYVOCSNOMSRY-UHFFFAOYSA-N 489.616 4.340 30 50 JIEA CCCc1c(C(=O)N2CCN(c3cc(-c4ccc(C#N)cc4)[nH]n3)CC2)cnn1Cc1ccccc1 1875325698 TUMSVUZZHBDKRW-UHFFFAOYSA-N 479.588 4.108 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2788532 VNRNSLHGKLQQCG-IQGLISFBSA-N 492.528 4.155 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4766925 VLIWKBAIGJRMMJ-OUPRXKBMSA-N 499.604 4.057 30 50 JIEA Cc1nn(-c2ccccc2)c(C)c1CC(=O)[C@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3 916846972 IPEYTXXBGUUNMM-IBGZPJMESA-N 457.559 4.497 30 50 JIEA C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 8400922 KIYVRTOVEVLRDU-UHFFFAOYSA-N 479.675 4.338 30 50 JIEA CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccc(Cl)c(Cl)c1 12463334 UUQGONYHIKSITM-KNQBZKNYSA-N 496.372 4.367 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCc3c(cnc(C)c3CNC(=O)CSc3ncccn3)C2)CC1 299761381 KVTDDBQMGHJGCD-OAQYLSRUSA-N 463.651 4.249 30 50 JIEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccccc2Br)o1 2769968 VMJHWEJCVCPBOD-IBGZPJMESA-N 474.307 4.085 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C 9354455 XMXDSMAWVYIKBM-DEOSSOPVSA-N 482.577 4.028 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1O 229948062 AKNGBGPREFNSAM-QJMRKGMQSA-N 479.529 4.078 30 50 JIEA COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OC 1130398 UPLXZAVCNXFHTO-UHFFFAOYSA-N 459.926 4.245 30 50 JIEA COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 8413387 JGRADBKLDJNITL-OAQYLSRUSA-N 468.351 4.459 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C 13751048 ADTLVEFZAFQIOW-DEOSSOPVSA-N 499.007 4.346 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 16212974 XTSMXQITTMQIDR-QHCPKHFHSA-N 463.486 4.092 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)c(Br)c1 20562078 WSQIWORFFRDESF-OWOPXTPDSA-N 494.357 4.154 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 2772086 LMJYLCMJSVLNDM-HOYKHHGWSA-N 481.570 4.225 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1 8996509 LFAOWKHIQWQPCO-NRFANRHFSA-N 487.394 4.376 30 50 JIEA COc1ccccc1NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 12402111 YDVQDCXMJVMOSZ-UHFFFAOYSA-N 460.530 4.396 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccsc1 16115513 SOSZQTUEAKTWLF-OFAXGOBFSA-N 495.597 4.471 30 50 JIEA C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1 15224782 KLYBZQQXLLVXGK-WOJGMQOQSA-N 457.324 4.336 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1Cl 22146158 WICQMCYQDPPHMP-FQEVSTJZSA-N 472.881 4.472 30 50 JIEA C#Cc1cc(C=O)cc(CN2CCC(NC(=O)Cn3c(-c4scnc4C)nc4ccccc43)CC2)c1 1875376482 YKIGSMCGVJZRMJ-UHFFFAOYSA-N 497.624 4.043 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 2185846 PCOVJURAVHGLTF-UQBPGWFLSA-N 465.521 4.386 30 50 JIEA C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1cccc(C)c1C 2877765 SKVUYYPDTVQFRF-UHFFFAOYSA-N 465.579 4.002 30 50 JIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cn(C)nc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 4075151 SMVIJXQTHZRTAV-FQRUVTKNSA-N 467.573 4.432 30 50 JIEA C=CCOC(=O)CSc1nc2ccc(NC(=O)Cn3c(=O)sc4ccccc43)cc2s1 19891619 GWMFVCBMPVQDCN-UHFFFAOYSA-N 471.585 4.133 30 50 JIEA COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191881 LIOQLRLLNDUXAR-FKIZINRSSA-N 451.470 4.018 30 50 JIEA CCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 33777183 FONXOOKAIPWHAR-UJECILHKSA-N 455.551 4.040 30 50 JIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1O 217959021 XHMXWDZHSTUNSK-MTEVNVADSA-N 474.465 4.475 30 50 JIEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1cccc(F)c1 239121243 JOASUGIRDJWOAK-BQNIGPCOSA-N 493.531 4.191 30 50 JIEA COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 1772492324 ZEAOYOHJIHRWSU-FKLWZOOYSA-N 484.637 4.013 30 50 JIEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(O)cc1 9353894 LWENPNHTBKLVOT-SANMLTNESA-N 486.568 4.420 30 50 JIEA COc1ccc(OC)c(S(=O)(=O)N/N=C/c2ccccc2OC/C=C/c2ccccc2)c1 20247682 BIKNBQYBTKNDGQ-GQGPBIHRSA-N 452.532 4.108 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)c(OC)c3)CC(=O)O4)C2=O)cc1O 253411576 OULWATNHLILBPQ-HNJRTNGCSA-N 460.438 4.172 30 50 JIEA biogenic O=C(N=C1SC2=C(CCCC2)C1=C(O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1 2082931241 QSAMJGQJQQROIC-AWEZNQCLSA-N 497.436 4.109 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 9861212 OEKFJKJEKWAVKC-NRFANRHFSA-N 482.334 4.179 30 50 JIEA C=C(Cl)CSc1nnc(CNC(=O)c2cc(OC)cc(OC)c2)n1-c1ccc(OC)cc1 11786261 UUXPNBVHHLRPQW-UHFFFAOYSA-N 474.970 4.068 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCCC)cc1 12319988 XHSOHPQCNWZRKZ-GNSUPJDDSA-N 455.551 4.042 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(Cl)c1 12384018 MMJHSNNEXPWCGU-HNNXBMFYSA-N 455.971 4.339 30 50 JIEA Cc1ccccc1-n1nc(C(=O)[C@@H](C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c2c1CCC2 195696767 XLXWHYQSAPCYSY-QGZVFWFLSA-N 469.570 4.336 30 50 JIEA C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1 2861008 WKUKXCCTWLMBJK-UHFFFAOYSA-N 490.416 4.109 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4789248 PXZHVBDNQFBZRQ-OUPRXKBMSA-N 499.604 4.058 30 50 JIEA Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2cccnc2)n[nH]c1=S 9087720 ZHLUWKJIVUVZLH-CNHKJKLMSA-N 455.135 4.115 30 50 JIEA C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1 16116162 GFHBSOUEJILPIL-XMMPIXPASA-N 474.586 4.460 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492278 OBCHLPCJLOFDIN-NMNSTGHASA-N 493.648 4.353 30 50 JIEA O=C(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1 1875290136 ZSCVQRQXTWEQCX-QWHCGFSZSA-N 471.350 4.352 30 50 JIEA COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9190566 IUHANQCUGMXNEK-OAQYLSRUSA-N 470.532 4.320 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1OC 19770487 FPAPKNAWRIADIS-XDHUDOTRSA-N 463.530 4.247 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Br)c1 20387230 WNVXJFMQFHADDP-KHDYIWLOSA-N 476.367 4.014 30 50 JIEA C=CCOc1ccccc1CN[C@@H]1C[C@@H](C(=O)NC)N(CC(c2ccccc2)c2ccccc2)C1 39551906 XBFMQWQFLFSRCO-IAPPQJPRSA-N 469.629 4.362 30 50 JIEA CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc(C(C)=O)c1 6016518 UNAFKZLBLWRTQK-FQEVSTJZSA-N 462.531 4.029 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccsc1 8415631 KHKSIGUVZJUDSD-WWPVKYPJSA-N 495.597 4.471 30 50 JIEA CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 8809765 TUEXEQJMCWREDJ-GJGWFLCUSA-N 469.998 4.385 30 50 JIEA CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C=C(O/N=C2\C=C(C(C)C)C(=O)C=C2C)C1=O 100753220 BCABCEOJAWWTFS-NETGMBBXSA-N 452.532 4.022 30 50 JIEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc(Br)c1O 1138091 PXWKZHWCPWAJJE-ZDUSSCGKSA-N 478.368 4.110 30 50 JIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cnn(C)c2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1 8440087 KLQAQTLSSPJMPT-FNZWTVRRSA-N 467.573 4.432 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 8662352 STUWNQZCUZVIMZ-HSZRJFAPSA-N 473.481 4.493 30 50 JIEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S 13810394 PXQNLTIWMFBALJ-HNENSFHCSA-N 469.975 4.083 30 50 JIEA COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(Cl)cc2Cl)OCO3)C1 252441472 XAQBDLFJHZWJEJ-LKMOGQEYSA-N 493.363 4.303 30 50 JIEA biogenic N=c1c(S(=O)(=O)c2ccc(Cl)cc2)c2[nH]c3ccccc3nc-2n1/N=C/c1cccc(O)c1 334158580 WMNIEYRCSCVJBT-QLRPSHSOSA-N 477.933 4.023 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2757801 OPTMETCSXBNGRK-NTKDMRAZSA-N 462.502 4.146 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1 6458938 CRBZQGRYJNMISR-QFIPXVFZSA-N 471.481 4.066 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1 19793001 AAESPYJTTTXUOH-HSZRJFAPSA-N 452.551 4.014 30 50 JIEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(O)cc2)CC(=O)O3)C1=O 263584955 CJVPSGZTFBKSFC-TXAUKBGOSA-N 474.465 4.475 30 50 JIEA biogenic O=C(/N=C1\SCC(=O)N1c1ccc(Br)cc1)c1ccc(Br)cc1 1801354 RFBPNNOIJLTYSK-MNDPQUGUSA-N 454.143 4.488 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)cc2)cc1 6196218 NXLGNTCXTFWSHB-IBGZPJMESA-N 451.504 4.037 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 9730754 SEJVGIJDFMTRBY-HOYKHHGWSA-N 469.578 4.420 30 50 JIEA Cc1ccc(C2=NN(C(=O)[C@@H](O)c3ccccc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 16448078 OWYSSQBWMTYQNI-WMZOPIPTSA-N 478.364 4.187 30 50 JIEA CC(C)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 118918812 FFOFTYSLCWUXBX-KGFOLONKSA-N 487.637 4.436 30 50 JIEA O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253398052 BVOXWOFOSOIAQW-HUTJOEHLSA-N 484.460 4.286 30 50 JIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(I)ccc1F 623322 FKONECGNMXSDRQ-KRWDZBQOSA-N 469.294 4.207 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCCC3 1096613 SMRACTTXKJXOJF-UHFFFAOYSA-N 483.615 4.415 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)ccc1OCc1ccccc1 9008454 OBGHRYFOAKDJHH-AREMUKBSSA-N 485.584 4.499 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 19928792 WSJNCELKNHSFLP-RUZDIDTESA-N 494.588 4.107 30 50 JIEA CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O 1132419 PGXWMQHVYAXYAA-UHFFFAOYSA-N 463.511 4.128 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1155551 MSCRKFLNYMZJAE-QHCPKHFHSA-N 490.516 4.247 30 50 JIEA CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O 9085820 WOFHSCNEKNHJSP-QHCPKHFHSA-N 469.534 4.111 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 9271909 GJRMADGOGSFSLB-OSVJCPFSSA-N 464.562 4.024 30 50 JIEA OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO 95537792 NSKCTPBWPZPFHW-UHFFFAOYSA-N 462.124 4.053 30 50 JIEA in-vitro CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC 4787218 QVYWLNHYOKJZMK-BQNIGPCOSA-N 497.588 4.193 30 50 JIEA CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1cc(C)ccc1C 8815945 JMRSZPLPQNVSJD-OAQYLSRUSA-N 450.564 4.150 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9260461 MXQMTLLTIPGDBZ-JOCHJYFZSA-N 479.606 4.331 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc(F)cc1 12378820 PVHOSKMFOKYWBD-IDDUFPAYSA-N 453.326 4.473 30 50 JIEA COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCC(=O)NCc1ccccc1 13914883 LDORJROXJQDYOZ-HZHRSRAPSA-N 473.554 4.282 30 50 JIEA COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 100338484 JQCMBLWMZOVHJE-PFONDFGASA-N 460.515 4.248 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1)[C@@H]1C[C@@H]31 252428617 QMMUBINOZXWFCU-LEEIFHJUSA-N 482.290 4.004 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 2768197 HWWAHYYODRUAMJ-RUZDIDTESA-N 463.530 4.424 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2779818 WZXMRNLLAZHPBO-NTKDMRAZSA-N 462.502 4.146 30 50 JIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Br)cc2)c1 9559983 TZQVTVNQSWZICN-RDTXWAMCSA-N 456.336 4.471 30 50 JIEA Clc1ccc(Nc2nc(N/N=C/c3ccccc3Br)nc(N3CCOCC3)n2)cc1 15636220 HZZYMYFWMGDYMD-YDZHTSKRSA-N 488.777 4.314 30 50 JIEA CCOc1cc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc(Br)c1O 32573576 GEIYVIUNAZJEIM-UWVJOHFNSA-N 468.156 4.173 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1 239310266 IGVPHLJCKRIXCL-LDLFBNOTSA-N 467.562 4.184 30 50 JIEA CN1CCC/C1=N\C(=N\c1ccccc1)N1CCN(C(/N=C2\CCCN2C)=N\c2ccccc2)CC1 253394324 AZANZUXRPZRNKY-NPBGLGBQSA-N 484.652 4.228 30 50 JIEA C#CCN(Cc1ccco1)C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(CC)n2C 11882374 OSRJZKLYJLQYAM-UHFFFAOYSA-N 470.529 4.265 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 19771725 AJXCNSUVDNPYMS-OAQYLSRUSA-N 487.394 4.378 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O 20100992 LVZFJBKENBAQAC-RUZDIDTESA-N 496.604 4.274 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1)c1ccccc1 91323629 CGWUFLVATFYADR-FQEVSTJZSA-N 466.335 4.314 30 50 JIEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCC(c4nc(-c5ccccc5)no4)CC3)o2)cc1 334161554 CAJCMNPCRDJJAL-UHFFFAOYSA-N 475.530 4.140 30 50 JIEA N#C[C@H](C(=O)c1nc(-c2ccc(F)cc2)n2c1CCCCC2)c1nc(N)nc(Nc2ccccc2)n1 1347063851 ORAGHVGWAAHBPM-LJQANCHMSA-N 482.523 4.416 30 50 JIEA C=CCn1c(SCC(=O)NCCc2ccccc2)nc2scc(-c3ccco3)c2c1=O 1125306 ZPIPRWKDNSUTQV-UHFFFAOYSA-N 451.573 4.355 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 2775299 POZVQQSIYCEOHO-NRFANRHFSA-N 457.592 4.374 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 2776324 SSNHXSXJTZWURE-HJPURHCSSA-N 467.543 4.217 30 50 JIEA COc1cc(-c2nc(-c3c[nH]c4cc(C#N)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526245 HECNKCMQMYBUCC-UHFFFAOYSA-N 454.442 4.445 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OC)cc1Br 1220422 ZUAFJZPPLNAIHO-IBGZPJMESA-N 470.319 4.208 30 50 JIEA Brc1ccc2[nH]c3nc(N/N=C/c4cccc(I)c4)nnc3c2c1 13475901 SKWMOZOKHIIDRL-UFWORHAWSA-N 493.106 4.319 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1 25781643 HXNYHPVRLQYBSJ-FGCOXFRFSA-N 459.542 4.401 30 50 JIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c(OC)c1OC 218054212 DDAINEKJCABISI-BCUAHEQISA-N 459.454 4.165 30 50 JIEA biogenic C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 252678329 DXDKYFIPLDXNTI-IBAFLYMWSA-N 498.664 4.302 30 50 JIEA biogenic CCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 253533818 NKPJKKKVDRKVPY-OXZHHJPLSA-N 472.622 4.079 30 50 JIEA COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 714670 VXJDGLMTKGJNAL-JOCHJYFZSA-N 480.536 4.433 30 50 JIEA C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(C)C)C2=O)cc1OCC 15010662 ZHIRGIAYIIDZIY-YBEGLDIGSA-N 485.343 4.394 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1cccs1 16399753 ZHCDGUOGPNXPGI-MMACOIQUSA-N 455.532 4.055 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 95190838 YIPKJWXYPUFNLK-OAQYLSRUSA-N 451.910 4.214 30 50 JIEA C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]2(C)[C@@]1(O)[C@H](O)COC(=O)c1ccccc1 257356284 HFSRFISDFFUJHK-ITYZZSBSSA-N 480.576 4.357 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1C 8818409 YQMOGWURJRGGGN-XMMPIXPASA-N 465.594 4.489 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C[C@@H](C)c3ccccc3)CC2)C1=O 12002593 YWBIVHIXKGMZIU-RNWIMVQKSA-N 457.618 4.449 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 8837282 WRAIIOPQRUOBOV-HXUWFJFHSA-N 465.849 4.435 30 50 JIEA C=C(C)CN(CC)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12157204 VMGCIYLGDZAMSW-UHFFFAOYSA-N 478.637 4.367 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 16383058 RVQLZXLEQJXUMT-POCHDABASA-N 469.578 4.430 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4789237 PXZHVBDNQFBZRQ-OZWPHOJSSA-N 499.604 4.058 30 50 JIEA CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(C)c1 31351674 YAOMDDRLRVOOIC-OCOZRVBESA-N 453.455 4.123 30 50 JIEA O=C(ON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccccc1 216121037 HFFCHBZZBJLUAH-RVGFXMDRSA-N 489.953 4.205 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 654764 LSHBMSICWLCGHW-XMMPIXPASA-N 478.501 4.323 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(F)cc1 20561061 RNNSJADHJLSWKM-DQLWACAZSA-N 493.531 4.061 30 50 JIEA CCCCCCCn1c(N/N=C\C(Br)=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 100171769 GMFRCAAIWGMZHP-NDWVIJAQSA-N 487.402 4.227 30 50 JIEA O=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccccc1 216121122 HFFCHBZZBJLUAH-FJQSAIAWSA-N 489.953 4.205 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 96300448 KFVILECOKNVZIX-HXUWFJFHSA-N 484.325 4.453 30 50 JIEA O=[N+]([O-])c1cccc(/C(C[n+]2cccc3ccccc32)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 104263943 SSUYNSPMDYKGRH-NJNXFGOHSA-N 473.425 4.368 30 50 JIEA COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 1153508 VXOQFSBARCNMJS-HSZRJFAPSA-N 474.513 4.194 30 50 JIEA C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1 2880159 LVZWOSBXIAEXJM-UHFFFAOYSA-N 482.566 4.125 30 50 JIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)C1=O 20203320 SEBSNQNTEXYZTH-PMERELPUSA-N 496.611 4.357 30 50 JIEA C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/C3CCCCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 253504305 YLGZIVFTZIXXIM-CEATVEAHSA-N 485.665 4.103 30 50 JIEA biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1cccs1 13124735 FFUZESPAEAVFDC-JOCHJYFZSA-N 464.591 4.162 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 13387786 PFMLHIYFELBYOD-HXUWFJFHSA-N 472.881 4.472 30 50 JIEA C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 662935 XZRBHRQYUSVANH-XYGWBWBKSA-N 457.939 4.060 30 50 JIEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 9330827 VEXMGRIGEQGUAW-OWXSRONMSA-N 488.609 4.096 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1cccs1 12574731 MWOSNNQGWCCDQX-LJQANCHMSA-N 481.401 4.356 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 169693475 NMLPLHKMNWPHFM-LUIRPESQSA-N 493.556 4.056 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@@]23[C@H]4[C@@H]5CCC[C@@H]5[C@H]5[C@H]4[C@H]4[C@H]6[C@@H]7[C@H](CC[C@H]7[C@]2(O)[C@]65C)[C@H]43)cc1 253596147 NTDBTKBECTYHHJ-OKODHQEOSA-N 466.643 4.262 30 50 JIEA O=C(N=C1SC2=C(CCCC2)/C1=C(/O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1 334158483 QSAMJGQJQQROIC-FTYOGBTHSA-N 497.436 4.109 30 50 JIEA CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(SC)cc2)C1=O 9296121 XFISGAPJTOOVEK-AQTBWJFISA-N 455.557 4.279 30 50 JIEA CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 18087945 JXAFLRQUEUHKRQ-DEOSSOPVSA-N 466.553 4.250 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(N(C)C)cc1 239310059 IAICLGQBMSDLQQ-CFJRQAHESA-N 480.605 4.242 30 50 JIEA COCc1nc2ccc(NC3=CC(=O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)C3)cc2[nH]1 888089642 UMBJTYNAKFSXNN-UOXLDJKESA-N 497.935 4.299 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@H](C)NC(=O)c1ccccc1F 9262190 RXZGDVVLVVFCRP-INIZCTEOSA-N 483.569 4.224 30 50 JIEA CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4/C(N)=N/O)cc3)c12 202128384 DVODSSZMOBIHGO-UHFFFAOYSA-N 458.518 4.422 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(F)cc1 239403147 RNNSJADHJLSWKM-UIDQEFQQSA-N 493.531 4.061 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 717241 SSNHXSXJTZWURE-WAIKUNEKSA-N 467.543 4.217 30 50 JIEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 2800966 RBTSFRJONFAPCN-HXUWFJFHSA-N 462.340 4.489 30 50 JIEA C=CCc1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)c(OC)c1 2977872 PYBVFIBKMUFKFC-DHRITJCHSA-N 457.328 4.118 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)C1=O 12202629 LWBIFCHHDWTXLP-QCLDULSCSA-N 487.575 4.024 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)nc1C 8779279 ZZHPFKGGIPRCPM-OAHLLOKOSA-N 458.492 4.222 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8892555 DWKYXQBFYDECNV-JOCHJYFZSA-N 481.574 4.411 30 50 JIEA CCCOc1ccccc1NC(=NC(=O)COc1ccc(OC)cc1)Nc1nc(C)cc(C)n1 18285969 PYKVRHLPVZGMEB-UHFFFAOYSA-N 463.538 4.376 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6458614 YECIGRPTMUIAMM-QFIPXVFZSA-N 482.489 4.217 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9310185 UIOHPSLFXVRGRK-GOSISDBHSA-N 451.460 4.233 30 50 JIEA COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)N2CCOCC2)cc1OC 11867666 FCVCOGSFWWTIHW-ZZXKWVIFSA-N 476.323 4.193 30 50 JIEA CO[C@H](C(=O)O[C@]12C(OC(C)C)=C(OC(C)C)C(=O)[C@@]1(C)C[C@@H]1CC[C@H](O)[C@H]12)c1ccccc1 71786636 CYIXLHFBPSSYEX-MLPVETJHSA-N 472.578 4.098 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3CC[C@H]2C32CC2)cc1 100970542 MRYCFBATBJDVCS-UEQSERJNSA-N 490.643 4.467 30 50 JIEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 13568547 KNLWFVRLSIPHJB-VQIMIIECSA-N 451.519 4.115 30 50 JIEA CC(C)C[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 253534135 ZPRGIUGLNRKULE-FFCNZZPFSA-N 474.642 4.298 30 50 JIEA biogenic C/C(=N\Nc1nc2cc(F)c(F)cc2[nH]1)c1ccc(NC(=O)C[C@H]2Nc3ccccc3NC2=O)cc1 1875257936 XKTFVEZWXCZNLO-GJDGPKMRSA-N 489.486 4.439 30 50 JIEA N#Cc1cc(S(=O)(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2)ccc1C(F)(F)F 1875308938 JDNOSUFVJHVTOG-CYBMUJFWSA-N 479.402 4.033 30 50 JIEA N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCC2 2792975 LTMJVSMAHRALDE-UHFFFAOYSA-N 486.420 4.243 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9234700 DIUKSYHDJQMNLS-IBGZPJMESA-N 463.471 4.399 30 50 JIEA Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1 2519896 ZGUJFURPBXKOTD-OEAKJJBVSA-N 473.348 4.289 30 50 JIEA N=c1c(S(=O)(=O)c2cccc(Cl)c2)c2[nH]c3ccccc3nc-2n1/N=C/c1cccc(O)c1 334157999 HJVXIVUQVWPUAH-QLRPSHSOSA-N 477.933 4.023 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731016 JXHBXQVMXJLULW-HSZRJFAPSA-N 470.541 4.153 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(Br)cc2)cc1 17124455 VWAIWMDATYJHTH-LJQANCHMSA-N 458.308 4.201 30 50 JIEA O=C1/C(=C/c2ccccc2Cl)Oc2c1ccc(O)c2CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 217538568 ZLUUGTUWQJNOGK-GALHACMUSA-N 474.944 4.443 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)cc2)nc1C 13570622 PLUNVIATPTYLNG-IBGZPJMESA-N 494.525 4.044 30 50 JIEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1 16294416 ZLYNYSDQCBTZMC-OAQYLSRUSA-N 493.585 4.012 30 50 JIEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 19536317 GWPFFRCJJVYBJB-SFHVURJKSA-N 450.329 4.083 30 50 JIEA biogenic,in-vitro COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C2=O)cc1O 253410005 MSKVMFINPAAEBA-MITZEZRWSA-N 490.464 4.181 30 50 JIEA biogenic COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O 263585238 GORXQCVCWBHXSQ-WCEBZYJUSA-N 457.438 4.270 30 50 JIEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2 1129251 OSQIYGZABLVQGT-IQGLISFBSA-N 461.514 4.349 30 50 JIEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)nc21 2746445 VSHKTLHBGAVFQX-UHFFFAOYSA-N 477.531 4.414 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1O 8583698 ZKKIDFWUQTZTLQ-LJQANCHMSA-N 470.319 4.295 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1 34772047 WKWVRKWCNXGWOG-MMACOIQUSA-N 489.659 4.318 30 50 JIEA COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc(OC)c1OC 263585748 LZYDSIIUIVPLLF-QOYJSAPCSA-N 474.465 4.475 30 50 JIEA biogenic Cc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2393258 QVMSGSQXLASTCU-HSZRJFAPSA-N 492.519 4.264 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 9993289 JEDBKUVQIXKJPX-QFIPXVFZSA-N 455.482 4.448 30 50 JIEA Cc1ccc2[nH]c3nc(N/N=C/c4cc(Br)cc(Br)c4O)nnc3c2c1 15017622 PIMZVDMVWPAUML-IFRROFPPSA-N 476.132 4.491 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1OC 20362981 FTXOIGVVQFDUCJ-PPYUERFYSA-N 497.588 4.193 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Br)OCO2 12385029 OLAPMLVTMVPNMP-VKFHIQHVSA-N 485.334 4.409 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3CC[C@H]2C32CC2)cc1 100970544 MRYCFBATBJDVCS-CJRSTVEYSA-N 490.643 4.467 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc([N+](=O)[O-])cc1 12343002 XKIHORSTJKOFGF-BYXSLANXSA-N 480.333 4.242 30 50 JIEA O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)C(=O)Nc1cc(F)c(OC(F)F)cc1F 1875334728 BBLXFDGDNMDLGH-UHFFFAOYSA-N 477.336 4.364 30 50 JIEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1 2529699 GOYRINMXUCZPHB-BUVRLJJBSA-N 458.923 4.270 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 9730753 SEJVGIJDFMTRBY-KOSHJBKYSA-N 469.578 4.420 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 16734117 PESFHBZUYCFSPP-HSZRJFAPSA-N 484.980 4.443 30 50 JIEA COc1ccc(CCN2C(=O)C[C@H](C(=O)O)S/C2=N/c2cccc(C(F)(F)F)c2)cc1OC 100307349 OFOLTIGNXOOKLJ-QXOGVRMXSA-N 482.480 4.372 30 50 JIEA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253413857 VWEGDNUXFOJLOT-XLIOOIBCSA-N 470.433 4.244 30 50 JIEA biogenic CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3c[nH]c4ccccc34)CC2)C1=O 12034735 HBKAOTDGUNJGJO-LJAQVGFWSA-N 468.601 4.327 30 50 JIEA C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN([C@@H](C)Cc1ccc(OC)c(OC)c1)C2 14742872 YSKWAQPELRREDB-FQEVSTJZSA-N 474.605 4.006 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1)c1cccs1 91323627 GFPYXTPVQFPMRH-SFHVURJKSA-N 472.364 4.376 30 50 JIEA CCOc1cccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(Cl)s3)C2=O)c1 100247787 MJUHAHROKQIVMA-XHADFYDMSA-N 450.973 4.114 30 50 JIEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 2824954 LSBKWPNBDMCFPA-HSZRJFAPSA-N 465.546 4.365 30 50 JIEA biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 9271701 BKWJTXVYAVWGLK-KRWDZBQOSA-N 450.716 4.327 30 50 JIEA CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCc2c[nH]c3ccccc23)cc1 12037264 RZWWUGFZCFJDAT-SANMLTNESA-N 469.629 4.251 30 50 JIEA CCc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](c2cccs2)C3)cc1 12413266 LCQALXLHCDONOG-YHYVQYDKSA-N 465.571 4.244 30 50 JIEA COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 16247741 MNSJSMOQPUMQTR-DEOSSOPVSA-N 492.597 4.476 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C(F)(F)F)cc1 239174599 QHGWFFABMVHAFZ-OYYNGEPBSA-N 465.468 4.270 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2OC)nc1C 1153133 AWYIWEYVODAHLR-IBGZPJMESA-N 494.525 4.038 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1 8996662 UNPFLTVBFDBGLC-QHCPKHFHSA-N 474.513 4.276 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9046833 LMZHVAICQDFYGH-DEOSSOPVSA-N 474.513 4.194 30 50 JIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc([N+](=O)[O-])ccc2Cl)c1 20228862 VKRWMCVDMATJIH-PXAZEXFGSA-N 456.882 4.270 30 50 JIEA CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2 245253990 XPHPUGNPEMPBLR-UHFFFAOYSA-N 455.470 4.350 30 50 JIEA CCCCCCCCCCn1cc(C[C@H]2COCCN2C(=O)c2ccn3ncccc23)nn1 1875338395 WHYHLWAFDDGKSK-QFIPXVFZSA-N 452.603 4.150 30 50 JIEA C=CCSC1=N/C(=C\c2cc(I)c(OC(C)=O)c(OC)c2)C(=O)S1 2834040 YMMXQNYGNNWASD-GHXNOFRVSA-N 475.329 4.115 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2OC)cc1C 8818071 GNFJDCLXJXBXLS-RUZDIDTESA-N 496.604 4.331 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccc(F)c1 20192990 CZCAVNMSZJPJDA-DEOSSOPVSA-N 476.552 4.240 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/c3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 1772491615 MYEIVFFUHBZPEL-ZFTGEEDDSA-N 479.617 4.102 30 50 JIEA C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 1082147 JMPQVFBPWMOXMT-LJJBLSSYSA-N 489.622 4.001 30 50 JIEA CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191745 JAUPUAFTBVTESZ-JEOXALJRSA-N 455.458 4.001 30 50 JIEA C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C1=O 13880784 ZFKLTLNCSKIPIL-BOPFTXTBSA-N 462.312 4.368 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 20561467 FZYXESMJYPLMQP-WILYLXEWSA-N 465.468 4.272 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@H]1CC[C@H]2O 257372836 MQOLTHRQNSEHNK-AGCXJFSJSA-N 496.648 4.453 30 50 JIEA COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1Cl 880199 SERAHGMSTAEIPJ-UHFFFAOYSA-N 469.950 4.249 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 229940537 OHUIPELXQNKFEU-RMZUICIMSA-N 469.578 4.430 30 50 JIEA Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)c1 2746310 FVTWLWJRGGXIID-UHFFFAOYSA-N 479.631 4.446 30 50 JIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 20258953 VSLPOVXEKZCGAA-LSDHHAIUSA-N 456.882 4.270 30 50 JIEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O 2520557 QKSOPPDEOZNTBG-UNOMPAQXSA-N 478.599 4.011 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1ccco1 13124751 JSTXHLNPSSKGOY-QHCPKHFHSA-N 462.550 4.084 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1OC 13552188 YBERLEYCGKUKAN-VWLOTQADSA-N 496.604 4.331 30 50 JIEA N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCC2 16384455 STOVAIAGJQMCEZ-UHFFFAOYSA-N 455.565 4.134 30 50 JIEA CCCCCCCCCCCCCCCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C 100674882 YCLZJAZKOUFGDS-UHFFFAOYSA-N 474.694 4.314 30 50 JIEA COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1csc(Cn2cnc3ccccc32)c1 12402366 IWBZROHPYZVIFH-HXUWFJFHSA-N 463.559 4.246 30 50 JIEA C=CCN1C(=O)/C(=C/c2c(NC3CC(C)(C)NC(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S 12614455 NNAVFAOTMSYOCQ-WQRHYEAKSA-N 497.690 4.111 30 50 JIEA O=C1CSC(=S)N1/N=C/c1cccc(OCCOc2ccc(Br)cc2)c1 2962477 UNERYIZNKVCKTO-RGVLZGJSSA-N 451.367 4.101 30 50 JIEA C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2sc3c(c2c1=O)CCCC3 13512731 UQBAGNVJVJQWJQ-UHFFFAOYSA-N 471.604 4.271 30 50 JIEA CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCN(CC)CC 20100552 CSEUIHJFBIYWNR-XMMPIXPASA-N 466.578 4.322 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccs1 20385767 RALJNBDTLUUGNV-LNHNDHHWSA-N 451.544 4.105 30 50 JIEA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C#N)cc3)nn2C)cc1Br 2332239432 SWKJBEDUFZBHOR-UHFFFAOYSA-N 453.340 4.045 30 50 JIEA C=CCOC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 63772436 SVGIXLCPDFRQJL-QFIPXVFZSA-N 452.507 4.061 30 50 JIEA in-vitro CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 252679269 KCHDMFBZVUPXBR-YHXSMJMOSA-N 493.648 4.353 30 50 JIEA biogenic COc1ncccc1N=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S1 1875315089 ICMYVLSNXFCJRP-LJQANCHMSA-N 494.960 4.223 30 50 JIEA C[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 2325849789 ANDUBXGZOKQJCV-UQBPGWFLSA-N 453.546 4.453 30 50 JIEA COc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(I)c1OC 1206472 VQHGNSYUUMSUAD-FOKLQQMPSA-N 486.265 4.092 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2190655 FAUPADMROLGKNG-JOCHJYFZSA-N 455.551 4.047 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C 9271173 SGPLOKPVJXJLJU-GOSISDBHSA-N 482.514 4.321 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 2772089 LMJYLCMJSVLNDM-UUOWRZLLSA-N 481.570 4.225 30 50 JIEA O=C(Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1)c1ccccc1 8398004 KWDFNECQMGNMIR-TURZUDJPSA-N 495.543 4.117 30 50 JIEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cccc(OC)c1)CC2 12184846 FWYXZXTVNLEBOB-FTJBHMTQSA-N 466.647 4.334 30 50 JIEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(C)c(C)c3)CC2)C1=O 12200319 CMUCLLYSKBGCCT-NDEPHWFRSA-N 461.581 4.211 30 50 JIEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(Br)c1 12412987 OVVLJPZVPOCQAJ-AVYPCKFXSA-N 474.376 4.304 30 50 JIEA Cc1cc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3Cl)cc2)ccc1[N+](=O)[O-] 220979918 RCFITOSJCWNKMM-YDZHTSKRSA-N 459.911 4.448 30 50 JIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253533933 USPHPIZIHYRRDU-SDSCKFJYSA-N 497.680 4.312 30 50 JIEA CN(CCC#N)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 2325706640 ZUHWSCXYQMKGET-UHFFFAOYSA-N 459.531 4.016 30 50 JIEA COc1ccc(Br)cc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)CCC2 2190471 UGVIXFSFZZKJMA-OAQYLSRUSA-N 478.383 4.394 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccsc1 16115560 LKCOLLWZSDNVNP-AJSBUHFISA-N 495.597 4.471 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19720110 OJSNTWZVPSPGIE-HJPURHCSSA-N 463.530 4.119 30 50 JIEA C#CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 19804614 CRHALUPPLJYMKZ-HXUWFJFHSA-N 494.341 4.211 30 50 JIEA COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cccnc3)C5=O)c(O)nc2c1 263585784 MJDUUTRGPVFLGX-XTZWOAOXSA-N 466.449 4.401 30 50 JIEA biogenic CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 1772820203 UKCDPEQADUKCDH-QBJFUAJOSA-N 454.607 4.142 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 717242 SSNHXSXJTZWURE-MWTRTKDXSA-N 467.543 4.217 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1155552 MSCRKFLNYMZJAE-HSZRJFAPSA-N 490.516 4.247 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20029427 AWLFDFLAZHKHCV-NRFANRHFSA-N 487.394 4.378 30 50 JIEA CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[P@@](=O)(O)OCC[N+](C)(C)C 59779775 AAERQLSYRRXFMA-FYBNUODKSA-O 451.609 4.382 30 50 JIEA Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3C=C[C@H]4[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@H]5C=C[C@@H]2[C@@H]5[C@H]34)cc1 257359030 XZCIFUZDKVXONG-NAFXPLBZSA-N 498.622 4.015 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC(C)=O)cc1 1427477 FVFZCKYBBCRODP-AVRWGWEMSA-N 461.514 4.155 30 50 JIEA COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9232478 ITFFVXCMWPXZKM-OAQYLSRUSA-N 470.532 4.320 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)cc1 12319991 FEVLUPPOECPYQT-XFEVJDRUSA-N 467.562 4.271 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 13513813 SAZMHBDEKVVGIQ-JOCHJYFZSA-N 470.953 4.031 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(SC)cc1 19858212 UTYNTKQEIVSPJB-ORYQWCPZSA-N 483.611 4.404 30 50 JIEA Cc1nc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)/C=C/c1ccccc1O 25585560 QHYFFCMFNHVIAL-DHZHZOJOSA-N 468.516 4.088 30 50 JIEA Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@H]1c1ccco1 245238053 DVZRMSGKLFQKGV-BDTNDASRSA-N 459.527 4.451 30 50 JIEA O=C(C[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@H]32)[C@@H]6[C@H]54)c1ccc(Cl)cc1 252441266 MSYMCKLPOMNBQJ-SRTYQOIPSA-N 488.007 4.144 30 50 JIEA COc1cc(-c2n[nH]c(-c3cccc(N/C=C4/C(=O)Oc5ccccc5C4=O)c3)n2)cc(OC)c1OC 824519504 UKQGYMHTSLFOKC-XMHGGMMESA-N 498.495 4.262 30 50 JIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cnn(C)c2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1 4075255 KLQAQTLSSPJMPT-RXFWQSSRSA-N 467.573 4.432 30 50 JIEA COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O 6458913 GSWFSOVQZNFZQT-NRFANRHFSA-N 473.909 4.278 30 50 JIEA C=CC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1NC(=O)c1cccc(Br)c1 8432987 VTNLLBUKQXPMPX-LNVKXUELSA-N 472.364 4.221 30 50 JIEA O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O 95537790 YPCSMEGZIYWAAZ-UHFFFAOYSA-N 490.090 4.238 30 50 JIEA in-vitro CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 1003086 LOYMZFAVMPWQTH-QHCPKHFHSA-N 463.530 4.437 30 50 JIEA COc1cc(OC)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 1220892 SGKAJYGEPOFDAC-AREMUKBSSA-N 477.557 4.466 30 50 JIEA CCOC(=O)/C(=N\Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])C(=O)c1ccc([N+](=O)[O-])cc1 16844370 ZVXNXLVKKYGEOH-DAFNUICNSA-N 462.418 4.384 30 50 JIEA C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C=C 146887792 DAEZWHGSBZFTGJ-UHFFFAOYSA-N 470.206 4.257 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2757803 OPTMETCSXBNGRK-YADARESESA-N 462.502 4.146 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2771894 CWZULQLLZLCKJR-YADARESESA-N 495.597 4.476 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 19770341 ZSVQRKURXIOCIL-DFBJGRDBSA-N 461.514 4.155 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@@]23[C@H]4[C@@H]5CCC[C@@H]5[C@H]5[C@H]4[C@H]4[C@H]6[C@@H]7[C@H](CC[C@@H]7[C@]2(O)[C@]65C)[C@H]43)cc1 253596148 NTDBTKBECTYHHJ-SGHOSPFNSA-N 466.643 4.262 30 50 JIEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F 8846495 GVIKOHHZZSGTBT-GOSISDBHSA-N 462.271 4.031 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 19805290 PIQNUXLQAYRRIR-GYCJOSAFSA-N 478.501 4.147 30 50 JIEA CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(OC)cc3)N(CCOC)C1=O)OCO2 252626694 RDSLAWNFPXWWRT-WWOPGPQISA-N 456.520 4.073 30 50 JIEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@@]4(C)[C@@H]3CC[C@]21C 253501598 MFDCFYCYCXICHN-OPGSXTNBSA-N 493.648 4.353 30 50 JIEA Cc1cc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)c(C)c1 15768993 TYGRNDKPKHXSEH-QHCPKHFHSA-N 494.544 4.181 30 50 JIEA O=C(O)[C@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 100912155 SDFTYMHQJKDCET-REOHCLBHSA-N 459.080 4.342 30 50 JIEA C#CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 2987643 DYWNUXWJTWEZSF-YVLHZVERSA-N 475.726 4.216 30 50 JIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cn(C)nc2C)C2=C(C[C@H](c3ccccc3)CC2=O)N1 4075152 SMVIJXQTHZRTAV-FNZWTVRRSA-N 467.573 4.432 30 50 JIEA CC[C@@H](CNC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)Oc1cccc(Cl)c1 1875327546 YWHQQFWHTKWDME-BLWNTKICSA-N 479.002 4.132 30 50 JIEA COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 6459010 SVURIXJQJIGJQZ-DKOVKCOZSA-N 479.529 4.327 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 8835123 XPMNSBYANZKYQL-NRFANRHFSA-N 475.372 4.294 30 50 JIEA COc1cc(/C=N/Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)cc(OC)c1OC 12418473 QBYKZNMVFHJPHJ-BHGWPJFGSA-N 456.865 4.056 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731013 JXHBXQVMXJLULW-QHCPKHFHSA-N 470.541 4.153 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 19840558 FYLNQKDDIDMQSU-OAQYLSRUSA-N 467.367 4.482 30 50 JIEA COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191870 ZFCITWKNLVIIOT-GTJPDFRWSA-N 481.496 4.027 30 50 JIEA COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 3664825 FJVHAOLXCVJNBR-NRFANRHFSA-N 464.493 4.145 30 50 JIEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I 19639397 FTOUHRLAGHBCBI-KRWDZBQOSA-N 451.304 4.212 30 50 JIEA CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)Sc1nc2ccccc2s1)c1csc(N)n1 32098676 RCZJVHXVCSKDKB-ZVHZXABRSA-N 478.621 4.495 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 253533136 BGGUBFNGVWSMLV-OCICHSSJSA-N 451.611 4.394 30 50 JIEA biogenic C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 2850913 ZLBMNAXSAJMPSC-KRWDZBQOSA-N 465.579 4.003 30 50 JIEA C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1ccc(F)cc1Cl)CC2 11787327 QBWQFGZBVOLYLI-RPBOFIJWSA-N 472.988 4.401 30 50 JIEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(OC)cc2OC)C1=O 9721118 MCXWHCJPCSVBTM-WQRHYEAKSA-N 456.476 4.156 30 50 JIEA CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc(Cl)c1OC 252496701 PPGCDOIGICULMV-AMAFCZHPSA-N 474.970 4.006 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 9270862 ZXKBHGMKNKMZCR-QFIPXVFZSA-N 459.458 4.085 30 50 JIEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3cn(C)c4ccccc34)CC2)C1=O 12098711 AHPRGAGZDWTJBE-GDLZYMKVSA-N 486.591 4.086 30 50 JIEA Cc1ccc(C2=NN(C(=O)[C@@H](O)c3ccccc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 16448082 OWYSSQBWMTYQNI-FUHWJXTLSA-N 478.364 4.187 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(F)c1 20561097 VWPJANHYJJQFSP-LZGLPUDESA-N 493.531 4.061 30 50 JIEA Cn1ccnc1[C@@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N 218439876 ZZZIFTFDIKSPJL-OAQYLSRUSA-N 461.978 4.499 30 50 JIEA C=CCOc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC 2081114 ZNYIFZOTEDSDAE-WJDWOHSUSA-N 461.255 4.209 30 50 JIEA CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc(C(C)=O)c1 6016526 UNAFKZLBLWRTQK-HXUWFJFHSA-N 462.531 4.029 30 50 JIEA COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@H]21 247813486 DYIKFHWQXJRIJE-FQJHJXCSSA-N 494.507 4.284 30 50 JIEA C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/c3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 1772491614 MYEIVFFUHBZPEL-UWSDLUEFSA-N 479.617 4.102 30 50 JIEA C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1C 2866992 ALVPOZKFKRAEFE-UHFFFAOYSA-N 485.997 4.347 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)nc1C 8818028 HIFWCFYUQJWNEC-SFHVURJKSA-N 464.499 4.117 30 50 JIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2F)cc(OC)c1OC 9330968 KBYCKAQJJQAYBM-ZVBGSRNCSA-N 467.320 4.417 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)ccc1OCc1ccccc1 13595635 WVUYCEKQFWXOJT-VWLOTQADSA-N 471.557 4.109 30 50 JIEA C/C(=N\Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1)c1ccc(I)cc1 12343328 ASELKBMTPJUSOC-WSDLNYQXSA-N 459.247 4.493 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CCOC)C3=O)CC2)CC1 20271091 ZDXCZSWNIQZRSN-LXFBAYGMSA-N 483.628 4.320 30 50 JIEA CCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 25781926 UETOJAZBSWOVIE-IBGZPJMESA-N 486.341 4.328 30 50 JIEA COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)SC1=Nc1ccc(OC)cc1 252620058 LWVGKJRBCBVSFH-CMEWOCMCSA-N 467.591 4.091 30 50 JIEA COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN[C@H](CO)c2ccc(Cl)cc2C)cc1 2325861673 XFIMYXDXYWSHJK-HSZRJFAPSA-N 466.969 4.198 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9302138 SCCLEGVDTUVCBZ-HSZRJFAPSA-N 488.500 4.025 30 50 JIEA O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O)Nc1ccccc1 16115843 IAJJOJTVTWMCTP-OGBFJMLUSA-N 497.920 4.459 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 19792654 ULOUXXLAJRDGIQ-FQEVSTJZSA-N 457.914 4.168 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3CC[C@@H](C3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104151177 GBBBBXJYFUYWJW-DHNNRRLOSA-N 464.605 4.077 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Br)cc1 9019063 NIQJDMSARBRBPA-HXUWFJFHSA-N 474.351 4.381 30 50 JIEA O=C1C=C(Nc2ccc(C(=O)CC(=O)C(=O)Nc3cccc(Cl)c3)cc2)c2ccccc2C1=O 100721522 TXTCVDGUBAULDH-UHFFFAOYSA-N 472.884 4.339 30 50 JIEA CCOC(=O)c1cc(-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)ccc1Cl 245227043 XJWYJRIGKXLOAA-SVLDHDSJSA-N 464.905 4.164 30 50 JIEA 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(Br)cc2[N+](=O)[O-])o1 252428616 QMMUBINOZXWFCU-HTMZEBDZSA-N 482.290 4.004 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 9334152 OYPPLWREEOUSQM-HXUWFJFHSA-N 463.361 4.450 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)C1=O 12202619 LWBIFCHHDWTXLP-SYJLOCQFSA-N 487.575 4.024 30 50 JIEA Cc1ccc(S(=O)(=O)/N=C2/C=C(O/N=C3/C(=O)C=Cc4ccccc43)C(=O)c3ccccc32)cc1 102198723 BSFVACQOVZNMDX-BAQRLBGHSA-N 482.517 4.270 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(OC)c(OC)c1 628521 HYECEZLEQLZHTE-SFHVURJKSA-N 464.356 4.243 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 2927447 QHVXOKJUWAPJDQ-NRFANRHFSA-N 488.562 4.224 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C 8433234 UUFWIRGIVRRQHZ-DEOSSOPVSA-N 496.991 4.124 30 50 JIEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N(C)Cc2nc(-c3ccccc3)cs2)c1=O 12454917 ZBLUVIQCBLULLB-UHFFFAOYSA-N 476.602 4.275 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21 245254783 BZBVXZLIDJHKLY-ZOJNDGCKSA-N 455.464 4.211 30 50 JIEA COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1csc(Cn2cnc3ccccc32)c1 12402365 IWBZROHPYZVIFH-FQEVSTJZSA-N 463.559 4.246 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 229940945 NMLPLHKMNWPHFM-FKZZILRFSA-N 493.556 4.056 30 50 JIEA COC(=O)[C@@](NC(=O)c1ccc(C)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191769 STQGFSPCMJOTOH-LRTDBIEQSA-N 465.497 4.327 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 20169149 JWAITRIPKWQICF-UOXRKKOCSA-N 496.387 4.186 30 50 JIEA COc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1COc1ccccc1Br 32573522 QMYQQMSOAKCUAE-UCQKPKSFSA-N 475.364 4.349 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1 96304928 KFEOLAASHVMNOD-DEOSSOPVSA-N 457.530 4.425 30 50 JIEA COc1cc2c(cc1[C@H]1C3=C(CC(C)(C)CC3=O)N=C3N=CNN31)[C@@H](C)CC(C)(C)N2C(C)=O 1740816867 YOOLRUVQYMOIAE-PSLXWICFSA-N 463.582 4.236 30 50 JIEA Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 1108966 RWFCBNPDTMVIAI-DEOSSOPVSA-N 495.495 4.262 30 50 JIEA COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 1204235 JWTBTBOQPLDZFB-AOMKIAJQSA-N 455.551 4.030 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 19885518 XLZSEKPOTPKRME-RUZDIDTESA-N 479.621 4.380 30 50 JIEA CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)cc1 20310095 BSGGBWIXBDADMR-ZVHZXABRSA-N 457.939 4.190 30 50 JIEA CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OC(=O)c1ccc(OC)cc1 657795 YQMVXRNNDCOXPC-MFKUBSTISA-N 488.949 4.279 30 50 JIEA COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2 2871434 FVZIYHKHIJFQTA-QHCPKHFHSA-N 476.451 4.005 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8892358 FUVBKXPUBXEAIP-OAQYLSRUSA-N 452.463 4.127 30 50 JIEA CN(C)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 13404120 IXWNRIHLPTUFGU-HSEDLZSMSA-N 462.546 4.376 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C 35898311 WSZPUINTHXZVTO-CUHUQNRHSA-N 499.604 4.057 30 50 JIEA CCCN1C(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S/C1=N\c1cc(C)ccc1F 1875256851 NGSFGLLJQUEABI-NWIBBQCFSA-N 474.514 4.421 30 50 JIEA COc1ccc(C(=O)/C=C/Nc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC 6166289 UYEXYTUBAXNPKR-BUHFOSPRSA-N 483.502 4.221 30 50 JIEA C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 9259240 SWDCRJOBGPUWRO-LICLKQGHSA-N 475.726 4.216 30 50 JIEA CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(N3CCOCC3)cc2)cc1 12338247 LCEUWVFEIBLLDT-UHFFFAOYSA-N 455.558 4.163 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2996707 GXOZPVXJDFWSAW-BVZFJXPGSA-N 492.528 4.155 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Br)c2)cc1 9274111 JFWJOKFNHFWSSQ-LJQANCHMSA-N 460.324 4.073 30 50 JIEA C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nnc1-c1ccc(Cl)cc1 20167792 ZJRWJMMZTAEUSV-UHFFFAOYSA-N 477.999 4.077 30 50 JIEA CCOc1cc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2c2ccc(O)c(OCC)c2)ccc1O 717435 LNHQCDCSGPWJBV-DXPRYJPLSA-N 492.488 4.404 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)cc2)nc1C 9310126 LMESIECSLWRSOR-MRXNPFEDSA-N 470.528 4.091 30 50 JIEA COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)ccc1OCc1ccccc1C 12463049 PTAYNKCUOSJQFH-UHFFFAOYSA-N 469.526 4.321 30 50 JIEA C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(Cl)cc1 16675663 GIZHGIFALAZBLE-IMQYADFFSA-N 479.787 4.416 30 50 JIEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 6408035 RPOXBIGXPUDGRZ-QHCPKHFHSA-N 451.519 4.038 30 50 JIEA biogenic C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@@H](C)NC(=O)c1ccccc1F 9262186 RXZGDVVLVVFCRP-MRXNPFEDSA-N 483.569 4.224 30 50 JIEA CCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 44305349 WNRCJJWBAXNAPE-HXUWFJFHSA-O 454.565 4.041 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 97967108 DMRBTFLBEYFSSO-HXUWFJFHSA-N 466.881 4.113 30 50 JIEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 2704420 CBUSSIJMPUZRKY-KDSDTBODSA-N 496.588 4.126 30 50 JIEA CCOc1cc(/C=N/Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)ccc1O 15822219 LLFKVBUEAVGECH-WSDLNYQXSA-N 453.300 4.104 30 50 JIEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc3c(cc2Br)OCO3)cc1 16426513 BCTCEEIIDVGXRT-HOCLYGCPSA-N 454.320 4.491 30 50 JIEA Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)cc1 19849073 ITDHDJYCNGMZGP-WSDLNYQXSA-N 467.205 4.377 30 50 JIEA C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C2CCCC2)cc1 659840 GYCSUQAHJIFIRO-UCQKPKSFSA-N 464.385 4.280 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1ccccc1 20192966 RNWUPMSEGXEJET-RUZDIDTESA-N 472.589 4.491 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21 33821882 CFAWSNRRDCZTJN-KWNHSTDBSA-N 472.907 4.120 30 50 JIEA COC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1 253412953 SOSIAPSNEKANNA-VFOSSOBBSA-N 484.460 4.302 30 50 JIEA biogenic N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1NCCCN1CCOCC1 1857800112 XSTDAEAPTJIRKB-UHFFFAOYSA-N 456.502 4.121 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 9271700 BKWJTXVYAVWGLK-QGZVFWFLSA-N 450.716 4.327 30 50 JIEA COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c1OCc1ccccc1 16115696 FGZYEYDTPKYNMM-PSZYXBCASA-N 488.569 4.225 30 50 JIEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2I)C2=C(CCCC2=O)N1 19315029 BFHPAJLWZSFDAT-GOSISDBHSA-N 451.304 4.211 30 50 JIEA C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 2987773 XTRUFXHDFWOKSC-UNOMPAQXSA-N 485.359 4.445 30 50 JIEA C=CCN(C(=S)Nc1ccc(N(C)C)cc1)[C@@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O 15931698 ZNMYNZVFBWEAFF-HSZRJFAPSA-N 480.634 4.448 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 9271587 GKSUCFCMNLPNDZ-IBGZPJMESA-N 480.502 4.325 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 20406830 LGOWIXGICOFMTP-FSJXIACGSA-N 482.533 4.084 30 50 JIEA C=C(CCC(=O)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 255196226 APMICFQMLNFXRZ-LIFSRMHQSA-N 456.579 4.055 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 6143941 XHGRDPOJZRJKMD-RUZDIDTESA-N 492.616 4.293 30 50 JIEA COc1ccc(N/C(=N/C(=O)c2ccccc2)Nc2nc(=O)c(Cc3ccccc3)c(C)[nH]2)cc1 9465701 RMEMIAQDGNNFDY-UHFFFAOYSA-N 467.529 4.398 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16729329 MJBFLUMECPPWSI-QHCPKHFHSA-N 462.477 4.407 30 50 JIEA CC(=O)[C@@H]1[C@H](c2ccccc2I)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 17729970 XYKXLHPMZWXPPW-PCCBWWKXSA-N 465.294 4.282 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(=O)OC)cc1 20057710 LPTYGWSHKIOPLA-DEOSSOPVSA-N 494.588 4.181 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1 8415744 MDNDEDVMBYDYLX-NQHRYMMQSA-N 489.568 4.409 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 34880945 GBFVLHNWHKULQW-PXZOFWEESA-N 482.621 4.488 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(OC)c1 239412415 SQXGPCUEEPWHLF-VSUDMRMVSA-N 467.562 4.184 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc2c(c1)OCO2 1129239 OSQIYGZABLVQGT-BVZFJXPGSA-N 461.514 4.349 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C 13570882 SWQNWJBNKDEYOB-QGZVFWFLSA-N 470.453 4.299 30 50 JIEA N#Cc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCCC3)c(Cl)cc1Cl)OCO2 1421104 BSQSPYFJTYYYGS-UHFFFAOYSA-N 482.345 4.021 30 50 JIEA COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1OCc1ccccc1 16115034 XOQCMFALRFVYGW-PVPASAESSA-N 488.569 4.225 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCCC)cc1 19723381 UQQYGZXDZOQGCE-YJGRUCBDSA-N 499.604 4.058 30 50 JIEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cccs2)c1C 20193227 QDMBMPVIEXJMHX-OAQYLSRUSA-N 487.622 4.180 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC 20264044 SSNZNOUPUDJZHL-NRFANRHFSA-N 458.580 4.076 30 50 JIEA COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccnc2)cc1OC 626750 UAGZAZRKTLRVQR-XMMPIXPASA-N 458.514 4.228 30 50 JIEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)C1=O 11789645 UVQCYFWBNLFWAQ-DEOSSOPVSA-N 455.990 4.219 30 50 JIEA COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 19938365 DMINLHDXIUXMEJ-QHCPKHFHSA-N 470.566 4.243 30 50 JIEA CN(C)c1nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(Nc2ccc(F)cc2)n1 22033637 HNKSCYJXODLIRN-ZMOGYAJESA-N 462.445 4.435 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COCC(F)(F)F)c1 996603 WMXRZNSWULNXON-HXUWFJFHSA-N 453.457 4.305 30 50 JIEA CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O 20100988 LVZFJBKENBAQAC-VWLOTQADSA-N 496.604 4.274 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1c(F)cccc1Cl 229938379 DNXUUSKCGQMNKF-QSQNYEFSSA-N 463.933 4.434 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3[C@]2(C#N)C(N)=O)cc1 245257441 ZVBQIKHCYDSCCN-FQJHJXCSSA-N 467.500 4.080 30 50 JIEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 2879953 RVDBRXVROZLZHV-OAHLLOKOSA-N 454.527 4.078 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C 9008462 VPXNJRIDBJKBLQ-QHCPKHFHSA-N 481.549 4.078 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OCC(C)C 9008463 VPXNJRIDBJKBLQ-HSZRJFAPSA-N 481.549 4.078 30 50 JIEA C=CCn1c(SCC(=O)c2cc(OC)c(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC3 632272 CTQNXESKHDWSIS-UHFFFAOYSA-N 472.588 4.134 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C(=O)OC)cc1 20057711 LPTYGWSHKIOPLA-XMMPIXPASA-N 494.588 4.181 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 8926679 SVSSHPUNEVEACM-SANMLTNESA-N 490.600 4.169 30 50 JIEA Cc1ccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN(C)C)o1 20193025 GBYRSEMZAJOZQB-LJQANCHMSA-N 451.548 4.160 30 50 JIEA CCOC(=O)c1cc(-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)ccc1Cl 245227041 XJWYJRIGKXLOAA-DXQQXQMSSA-N 464.905 4.164 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O 669525 OVCDHSSZFBPERI-STZFKDTASA-N 497.569 4.353 30 50 JIEA CCCC(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 2682875 CQEIDCSYRBARLU-CQSZACIVSA-N 453.848 4.398 30 50 JIEA COc1ccccc1N1C(=O)C[C@@H](S/C(=N/c2ccccc2)NCc2ccc3c(c2)OCO3)C1=O 96287088 UJEKLJKCPSJHQM-HSZRJFAPSA-N 489.553 4.267 30 50 JIEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 9334328 FSXVBAAISMGKOL-QHCPKHFHSA-N 481.549 4.078 30 50 JIEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 13568548 KNLWFVRLSIPHJB-LPHOPBHVSA-N 451.519 4.115 30 50 JIEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 14992806 FFYZNPKOOGHJHC-SWWFSWNPSA-N 460.496 4.376 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1 96304927 KFEOLAASHVMNOD-XMMPIXPASA-N 457.530 4.425 30 50 JIEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCO5)CC(=O)O4)C2=O)cc1 217851947 AZTYPQGJUIWWCK-VTTDFXIBSA-N 472.449 4.490 30 50 JIEA biogenic Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)ccc1OCC(C)C 13451491 VBIQCDXYYJFGEC-XMMPIXPASA-N 498.645 4.392 30 50 JIEA CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1 43202335 AHYMHWXQRWRBKT-UHFFFAOYSA-N 492.583 4.008 30 50 JIEA in-man C=CC[C@H]1CC=C[C@H](C)N1C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 209022698 FFYZNPKOOGHJHC-TVVUZDRGSA-N 460.496 4.376 30 50 JIEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccccc3)c2C#N)C1 2876855 ZYFLLDGCKSPXPW-AWEZNQCLSA-N 452.609 4.477 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1 8415623 SOSZQTUEAKTWLF-SXSPYAJSSA-N 495.597 4.471 30 50 JIEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 14992804 FFYZNPKOOGHJHC-XKPFWTEKSA-N 460.496 4.376 30 50 JIEA COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19761046 GDUFQSGZDOZFBX-HXOBKFHXSA-N 455.551 4.030 30 50 JIEA biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 20560996 ZCBANYVKKBWWQY-GCKAQTDUSA-N 491.968 4.011 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1Br 20561360 HRXFYAMIXLHVJV-WILYLXEWSA-N 476.367 4.015 30 50 JIEA COc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 229658255 SETQXSDBGAMVGR-UECTVAEVSA-N 466.607 4.352 30 50 JIEA O=C(/C=C\c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 16184297 XWXQSEGLFGVRJB-ZOTQCUMXSA-N 461.901 4.476 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 100590276 LBKOTIGYVPHQJZ-OYHNWAKOSA-N 469.921 4.137 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1155850 YWEGGKVGGIAPIL-IVCQMTBJSA-N 493.556 4.256 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc(C)cc2c1=O 1161927 GDOQFRDBOXZYSZ-UHFFFAOYSA-N 450.383 4.446 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)o1 1163125 MHMFRSNHIJZDDK-QGZVFWFLSA-N 455.292 4.051 30 50 JIEA O=[N+]([O-])c1cc(/C=N/Nc2cc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc2c1OCO2 16671401 NINRXMNTQOCOBU-PCLIKHOPSA-N 481.557 4.320 30 50 JIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 19884254 CKLMDBBLBBJYJB-LJQANCHMSA-N 461.331 4.118 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 96101650 NOOACHUODIYYDO-HSZRJFAPSA-N 479.508 4.098 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)c(OC)c1OC 253414510 XRTMXFYIUBOXLO-UZQMFHLOSA-N 474.465 4.475 30 50 JIEA biogenic C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492451 NHESOHMXNSEJIW-FJXDYQHKSA-N 475.633 4.398 30 50 JIEA COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1[N+](=O)[O-] 3354168 SQPWVQHUJWPSGT-UHFFFAOYSA-N 470.283 4.395 30 50 JIEA C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCC(=O)Nc1ccccc1C 9261752 QPDDMZQECRNEHQ-UHFFFAOYSA-N 465.579 4.083 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1C 9403448 HJYPGSOYKKOEDP-QHCPKHFHSA-N 452.551 4.019 30 50 JIEA C=CCN(C(=S)Nc1ccc(OC)cc1)[C@@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O 13882292 YJOUNYVYXYANFY-JOCHJYFZSA-N 467.591 4.391 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1OC 15023919 HYTVOGWAHDOHAJ-LSMVNSQTSA-N 493.563 4.258 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1cccs1 16399759 ZHCDGUOGPNXPGI-ZKYUUJBMSA-N 455.532 4.055 30 50 JIEA CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 253533327 HXJDIWPGVZIJFH-VDFQCTLHSA-N 474.642 4.298 30 50 JIEA biogenic COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1848443681 PMHFZUSKNHTIOA-GYWNTOINSA-N 499.648 4.374 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 8827536 DCVHQVNBXIZCHZ-OAQYLSRUSA-N 493.362 4.433 30 50 JIEA COc1cc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1OC 18146154 WCDIVRIAFSSDPO-DEOSSOPVSA-N 463.534 4.022 30 50 JIEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3ccc(OC(C)C)cc3)C(=O)[C@@]12C 253405787 IMSIQQGTVLFFJS-HACONHBVSA-N 491.540 4.146 30 50 JIEA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(C#N)cc2)cc1OC 263585959 OGSUOLNTIKWZON-KRWDZBQOSA-N 469.449 4.495 30 50 JIEA biogenic COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 1125037 DJMFOVDEEDNTAB-UHFFFAOYSA-N 450.383 4.315 30 50 JIEA O=S(=O)(N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1 20530077 PSBOYXJULDMUOW-YDZHTSKRSA-N 463.328 4.480 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(N(C)C)cc1 239310062 IAICLGQBMSDLQQ-UIDQEFQQSA-N 480.605 4.242 30 50 JIEA CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3)N3CCCCC3)o2)cc1 1857799853 ICJARCQZUXILQH-QHCPKHFHSA-N 479.606 4.103 30 50 JIEA COc1c(O)ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1[N+](=O)[O-] 100986342 VPTPICWVTLYLSQ-FQEVSTJZSA-N 461.499 4.122 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)c(OC)c1OC 253414509 XRTMXFYIUBOXLO-UMUMUWHJSA-N 474.465 4.475 30 50 JIEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 636860 JDWRVMSJPGQQRR-IBGZPJMESA-N 462.340 4.345 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc(Br)ccc1O 1117517 NIDMXELJAIRVJP-UHFFFAOYSA-N 475.368 4.339 30 50 JIEA COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC 1117520 OBTGQUBEVZUKDX-IBGZPJMESA-N 455.488 4.145 30 50 JIEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 2953586 OBGCHACQHSQBLN-WOJGMQOQSA-N 457.891 4.295 30 50 JIEA COc1ccccc1C(=O)N1CCN(C(=O)Nc2ccc([C@H](C#N)c3ccccc3)cc2)CC1 915352867 KHNUDNNVFBUAPX-XMMPIXPASA-N 454.530 4.341 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(OC)ccc2OC)cc1 1202040 JZJAQIOHLBLYPZ-RUZDIDTESA-N 463.530 4.424 30 50 JIEA Cc1cc(C)nc(/N=C(\N=C(/O)CCN2C(=O)c3ccccc3C2=O)Nc2cccc(Cl)c2)n1 17195198 RLYYESZUOOPZNG-UHFFFAOYSA-N 476.924 4.489 30 50 JIEA CCC(=O)C1=C(c2ccc(F)cc2)N(C(=O)CC)n2c(nnc2-c2ccc(OC)cc2)S1 8601829 FGZHQJRKEWZBJS-UHFFFAOYSA-N 452.511 4.421 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1C 8836636 AFDXLVOGOMSOHQ-XMMPIXPASA-N 465.594 4.489 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 101925777 JETLWVKSVWTZGC-ZQBYOIRZSA-N 491.968 4.009 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4nc[nH]c4c3)C[C@@H]1C)C2=O 888090194 HWCJSMYHGQLBMM-BSNNYGBQSA-N 453.882 4.152 30 50 JIEA N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)CCCCC2 6482978 KNLAGMJVWIKOBV-UHFFFAOYSA-N 499.643 4.210 30 50 JIEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 9512466 FPWDNXAGBLKWJJ-JOCHJYFZSA-N 460.461 4.094 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 9985827 GXTODJKJACOUGL-BXKMTCNYSA-N 483.586 4.404 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC 248122319 BTWIUJSVDQBTAW-AQWTWLKTSA-N 497.526 4.089 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 12420553 ZVBQIKHCYDSCCN-PAHOUZJPSA-N 467.500 4.080 30 50 JIEA COc1ccc(CN2CCC(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)CC2)cc1OC 218439755 YPVJDKCVJXKHGF-UHFFFAOYSA-N 490.629 4.004 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492145 DXDKYFIPLDXNTI-GPWZBWNFSA-N 498.664 4.302 30 50 JIEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 2800965 RBTSFRJONFAPCN-FQEVSTJZSA-N 462.340 4.489 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 13614788 NEWOSNGZBCRNPE-QFIPXVFZSA-N 472.969 4.277 30 50 JIEA C=CCn1c(SCC(=O)Nc2c(C)nn(Cc3ccccc3)c2C)nnc1[C@@H](O)c1ccccc1 645880 IKYLPJHVQTVPIN-DEOSSOPVSA-N 488.617 4.138 30 50 JIEA COC(=O)COc1cccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)c1 217884424 SHNVGWOWEXQXJD-DZCITIIWSA-N 486.476 4.304 30 50 JIEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N3c4ccccc4NC(=O)[C@]23Cc2ccc3ccccc3n2)cc1 1772493116 KQGJFMHBGHTPJV-LJAQVGFWSA-N 491.503 4.219 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C 1153826 LIYCQLSOUOZORW-INIZCTEOSA-N 456.451 4.062 30 50 JIEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O 16713828 MJJMUSQXYUJGPM-UYRXBGFRSA-N 462.600 4.311 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492168 INPMONBEAXDEKQ-VWEWZXBISA-N 498.664 4.302 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2C)nc2ccc(I)cc2c1=O 2330499 ZQQUALPBPQZLIG-UHFFFAOYSA-N 491.354 4.226 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1 16115016 MDNDEDVMBYDYLX-GVXSCFBNSA-N 489.568 4.409 30 50 JIEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](C)CCc3ccccc3)C(=O)[C@@]12C 263585684 LIASCBQRFUFWTB-MKMKVZSJSA-N 475.541 4.180 30 50 JIEA biogenic N#Cc1c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2 1187898 FQVDVKUPKRTSPP-UHFFFAOYSA-N 458.586 4.083 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9046514 WAHGVLWOMKIOAM-JOCHJYFZSA-N 481.936 4.222 30 50 JIEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c1=O 15005008 UNPNVVBIAKTGDB-UHFFFAOYSA-N 477.605 4.002 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1OC 19770488 FPAPKNAWRIADIS-MZNJEOGPSA-N 463.530 4.247 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 229942230 ZPGIEKONTDXIEL-IDOHFCRVSA-N 455.551 4.040 30 50 JIEA C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 4214772 OBDOVFRMEYHSQB-UHFFFAOYSA-N 477.563 4.257 30 50 JIEA world CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O 4789013 XVPRMBMIFSKYIR-BQNIGPCOSA-N 497.588 4.280 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C 13427153 IKIURODIMQUIMJ-RUZDIDTESA-N 478.589 4.084 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1 16115616 HGSLOEDUNASESU-IEZKXTBUSA-N 489.568 4.409 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(OC)c3)CC(=O)O4)C2=O)cc1O 253411577 OULWATNHLILBPQ-QEPAMEFZSA-N 460.438 4.172 30 50 JIEA biogenic CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1154137 ARAWPHWWDJNHQB-QHCPKHFHSA-N 490.516 4.247 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 1154323 SYVKRQRFSQEVFW-JOCHJYFZSA-N 459.458 4.085 30 50 JIEA C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1cc(F)ccc1C 2869003 URFMMGIOXDDFDP-UHFFFAOYSA-N 467.570 4.386 30 50 JIEA C=CCn1c(CNC(=O)c2ccc(N3CCCC3=O)cc2)nnc1SCc1cccc(C)c1 12129903 LTNWYFBAMXBRCK-UHFFFAOYSA-N 461.591 4.122 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 20135038 NHPGZOKIKCJGML-HSZRJFAPSA-N 482.577 4.023 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1 35877247 JDTMZLWJFOUYLM-WQWSHVPRSA-N 489.568 4.442 30 50 JIEA COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 2544398 OQMXISWVYXYHQT-MFKUBSTISA-N 465.531 4.252 30 50 JIEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)c1 8902120 WSJXGTDOZHFTLF-XMMPIXPASA-N 474.513 4.194 30 50 JIEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 9721114 WLYPZABBMZTLQN-PDGQHHTCSA-N 456.476 4.156 30 50 JIEA COc1cccc(NC2=C(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(=O)CC(C)(C)C2)c1 12402106 VWWHGCGIUHXIED-UHFFFAOYSA-N 460.530 4.396 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C 12615838 KCFDZRBCUBDEGJ-VWLOTQADSA-N 496.579 4.079 30 50 JIEA CCCC(=O)O[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 253534460 ZSPGCTALETZWPV-AXLHGJIUSA-N 472.553 4.377 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC(C)=O)cc1 1427478 FVFZCKYBBCRODP-BVZFJXPGSA-N 461.514 4.155 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 6459012 BTNZWTJRMDAFSI-JOCHJYFZSA-N 471.481 4.066 30 50 JIEA COc1ccc(C(=O)Nc2ccc(/C(C)=N\NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 20568761 WYGFQDNCEGCQMZ-MYYYXRDXSA-N 457.939 4.303 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@@]43C)[C@H]1CC[C@H]2O 257199117 TYKFEXUMKYRDSZ-JSUFWDEDSA-N 451.611 4.394 30 50 JIEA biogenic O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 1118945 NAFPDXGSVBDRKT-IEBWSBKVSA-N 460.299 4.346 30 50 JIEA CC(=O)C1=C(NC(=O)c2ccc(C(=O)NC3=C(C(C)=O)[C@@H]4[C@H](C3)C4(C)C)cc2)C[C@H]2[C@@H]1C2(C)C 245326120 JENCSNWZIBSBHC-MQQADFIWSA-N 460.574 4.184 30 50 JIEA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 1125923 XNNXYZUZLRWWDW-NWAJEPAYSA-N 473.326 4.381 30 50 JIEA CC(C)N(C(=O)COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1)c1ccccc1 2544710 GRLKXVPYYUQHAH-BRJLIKDPSA-N 463.485 4.288 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)ccc1OCc1ccccc1 4042845 KAWZYBYQVFFWKB-VWLOTQADSA-N 471.557 4.109 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20264369 WDYRLRHNPNRZGS-JOCHJYFZSA-N 472.607 4.466 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1C 24081392 SYNDDPGPJOVQIR-HSZRJFAPSA-N 454.542 4.453 30 50 JIEA COC(=O)c1cc(C#N)ccc1S(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820462 XULQQWFTGBPHQJ-UHFFFAOYSA-N 453.347 4.095 30 50 JIEA COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O 6458911 KDTJYVNCZPNRAZ-CWSBKQHBSA-N 465.502 4.024 30 50 JIEA biogenic CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c1 16248054 PRVVZSQIPMMSCH-SPILWYROSA-N 482.558 4.428 30 50 JIEA COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 19880670 PMNNSKHIMNIYRO-JOCHJYFZSA-N 455.551 4.499 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1 96304926 RJYROGHSKYAJHK-QHCPKHFHSA-N 463.509 4.480 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccsc1 2806063 JDQJKZQPGHIMIQ-HXOBKFHXSA-N 453.560 4.308 30 50 JIEA CC(=O)[C@@H]1[C@@H](c2ccccc2I)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 17729965 XYKXLHPMZWXPPW-PWRODBHTSA-N 465.294 4.282 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1 34780481 HXNYHPVRLQYBSJ-AGILITTLSA-N 459.542 4.401 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Br)c2)s1 637795 QGJGNKXIRVYVLL-MRXNPFEDSA-N 456.321 4.392 30 50 JIEA C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)N=C2O)cc1Cl 2818797 SUKYZVOYCMSNOL-OQLLNIDSSA-N 473.268 4.299 30 50 JIEA C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1C 2859224 FXVNLVLTVBISMH-UHFFFAOYSA-N 476.027 4.191 30 50 JIEA C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 2879003 WZJNVCFEYBGUDP-UHFFFAOYSA-N 467.570 4.440 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(F)cc1 16448145 ZRTADAPEBAVMLI-MRXNPFEDSA-N 483.569 4.224 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20168400 SGWYWXPKWAMHEA-AREMUKBSSA-N 490.600 4.169 30 50 JIEA Cc1ccc(C2=NN(C(=O)[C@H](O)c3ccccc3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 16448080 OWYSSQBWMTYQNI-AEFFLSMTSA-N 478.364 4.187 30 50 JIEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3ccc(Cl)cc3)C(=O)[C@@]12C 253415026 ZKDJGXQSYDJLOZ-QAKGTIEWSA-N 467.905 4.012 30 50 JIEA biogenic COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1 668761 BNHRXRMOXOMIQJ-MYYYXRDXSA-N 457.939 4.303 30 50 JIEA O=S(=O)(C1=C(S(=O)(=O)c2ccccc2)[C@H]2C[C@H]1[C@]13O[C@@]21[C@H]1CC[C@H]3C12CC2)c1ccccc1 101082113 OHXHNNNXXYNWKI-RFYFJKIMSA-N 480.607 4.123 30 50 JIEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O 2390624 OZFDNSDYGDNPEK-UYRXBGFRSA-N 478.599 4.011 30 50 JIEA COc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1Br 9087468 UPVWYFOWESLXKN-UFFVCSGVSA-N 479.356 4.287 30 50 JIEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNC1CCN(C(=O)OCC)CC1 15071411 XBTSHOIHUKXRSJ-UHFFFAOYSA-N 463.962 4.094 30 50 JIEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H]3CCCc4ccccc43)C(=O)[C@@]12C 263585726 LQNOZTDSJMIUBQ-KMTANGGUSA-N 473.525 4.236 30 50 JIEA biogenic COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)c(=O)c2c1 253413348 UOECZZUMCADPAC-LIQPLZLLSA-N 456.406 4.452 30 50 JIEA biogenic COCCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(Cl)c(Cl)c1 1875347303 SXECBXAZVMEQQG-AVRDEDQJSA-N 460.361 4.060 30 50 JIEA C=CCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2cc(Br)ccc21 1835148 MBZMMIOEBTUIJD-MSUUIHNZSA-N 495.420 4.198 30 50 JIEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N23)c1 252430679 DFNBXEFVMBJZGW-DAMQTCOWSA-N 463.537 4.250 30 50 JIEA C=CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)c1ccc(OC)cc1 9304307 SWAVPLJWNKCTPT-UHFFFAOYSA-N 454.527 4.158 30 50 JIEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccccc2Br)o1 2769967 VMJHWEJCVCPBOD-LJQANCHMSA-N 474.307 4.085 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9260517 GPFPRSFRYKVGEK-OAQYLSRUSA-N 494.577 4.230 30 50 JIEA Cc1sc2nc(CN3CCN(C(=O)N[C@H](CCCC#N)c4ccccc4)CC3)nc(O)c2c1C 1875334537 TXODTLCBXPSAEK-HXUWFJFHSA-N 478.622 4.276 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 8996530 CMFHSCHTMKWXMK-RUZDIDTESA-N 486.524 4.442 30 50 JIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3nc4ccccc4n3C)CC2)C1=O 12246351 HXTQMKBLFXRSET-SSEXGKCCSA-N 497.643 4.122 30 50 JIEA CCN(CC)C(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 253500099 WEZGTTICSWUZNC-UXZMUWRBSA-N 493.735 4.149 30 50 JIEA biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 8857968 RQFCOLGDUOOULA-XMMPIXPASA-N 456.498 4.434 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C 8900415 BBCOYOWEUVQYJP-IBGZPJMESA-N 496.516 4.477 30 50 JIEA C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 16115231 ZXGNUPAIURJPHZ-STZFKDTASA-N 450.516 4.081 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C 34888665 RSRJUAXAGIPFFL-RBQRDFNRSA-N 455.551 4.040 30 50 JIEA C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21 13810212 MBMAUJOBCSIMOE-NXVVXOECSA-N 461.362 4.346 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(OC)cc1OC 100191089 MEANUSHOWRHWFF-FHWWYNCCSA-N 464.562 4.024 30 50 JIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1 9560060 UAVIKYRNXPTPOK-XJKSGUPXSA-N 472.335 4.176 30 50 JIEA c1cc(C(c2ccc(OC[C@H]3CO3)cc2)c2ccc(OC[C@H]3CO3)cc2)ccc1OC[C@H]1CO1 101191010 IGZBSJAMZHNHKE-QKDODKLFSA-N 460.526 4.200 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 24303499 VYPCIPLSAWMFJK-JOCHJYFZSA-N 454.954 4.353 30 50 JIEA COC(=O)[C@](NC(=O)c1ccc(C)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191768 STQGFSPCMJOTOH-ZSEKCTLFSA-N 465.497 4.327 30 50 JIEA COc1ccc(N2C(=O)[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2333135 AXXWTGHVZQAOSV-JOCHJYFZSA-N 452.473 4.148 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1 8416262 XBFHVGPRJZRMJG-IHLLOCCUSA-N 495.597 4.471 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1C 8901844 RSNGLJSFWQNXOY-QHCPKHFHSA-N 474.513 4.194 30 50 JIEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 105214653 YAROWSTZZMIUBT-CPPWRTKFSA-N 470.279 4.148 30 50 JIEA CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1 143989489 FLBNLJLONKAPLR-DQSJHHFOSA-N 464.569 4.168 30 50 JIEA in-vitro CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(O)c(OCC)c2)C1=O 8435594 ZYPLGCUJYZMTDB-PDGQHHTCSA-N 456.476 4.243 30 50 JIEA Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)s1 8859477 BTCIWZJJPLYWMB-JOCHJYFZSA-N 483.634 4.184 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C 9177940 YQDHAWQKCYRTHX-QGZVFWFLSA-N 497.485 4.221 30 50 JIEA CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1cccc2ccccc12 15857566 PDOPIVJXQOHSMH-RVWJGDDESA-N 477.542 4.214 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc4ccc(F)cc4[nH]3)C[C@@H]1C)C2=O 888089749 DWMHXKYNAPNMBR-VDBVYFBLSA-N 499.926 4.012 30 50 JIEA COc1cccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C2CC2)c1OC 20605975 LJEJYPDYTLDBRX-GOSISDBHSA-N 458.308 4.207 30 50 JIEA CCOC(=O)c1sc(NCCOC)nc1CSc1nc(C(F)(F)F)cc(C)c1C#N 20607452 DJZWSTKYQOOJQW-UHFFFAOYSA-N 460.503 4.264 30 50 JIEA CCC(=O)OCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347048 OPSUFMGWDSXJNL-WXOSYQGOSA-N 492.584 4.420 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1129614 TXIXVPABUNYLHK-FYSMJZIKSA-N 481.520 4.386 30 50 JIEA CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O 9296123 GYKAXDFROYBYRH-PGMHBOJBSA-N 478.570 4.157 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1 20388899 IGVPHLJCKRIXCL-GNOCETLISA-N 467.562 4.184 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2OC)cc1C 8817304 GNFJDCLXJXBXLS-VWLOTQADSA-N 496.604 4.331 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 9184818 FVEQZAIADCHIGG-FQEVSTJZSA-N 463.361 4.450 30 50 JIEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O 2672011 GROILJVYQNSDOH-UNOMPAQXSA-N 462.600 4.311 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Br)c1 20561809 SXDLDPLSLUKNTA-WILYLXEWSA-N 476.367 4.015 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 100590278 LBKOTIGYVPHQJZ-QRQCRPRQSA-N 469.921 4.137 30 50 JIEA C=CCNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 11910890 FGFXQYDPXCZPGN-GOSISDBHSA-N 459.571 4.216 30 50 JIEA C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O 2679655 JPPCEDYDADQZDW-UHFFFAOYSA-N 491.594 4.448 30 50 JIEA CC(=O)OCC(=O)[C@@]1(OC(C)=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 257355497 AYGZZJMRANGNDZ-LIEOHZKKSA-N 460.542 4.067 30 50 JIEA COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC 8996214 YYAUBKQOOTVOHL-OAQYLSRUSA-N 481.936 4.222 30 50 JIEA CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)N(CC)C(=O)N[C@@H]1c1ccccc1 13960438 HEHMKGHDVCMUCJ-OAQYLSRUSA-N 450.564 4.266 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19761037 GDUFQSGZDOZFBX-GAJHUEQPSA-N 455.551 4.030 30 50 JIEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Br)c1 20387239 WNVXJFMQFHADDP-LWLIDHTLSA-N 476.367 4.014 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 2768094 IMSIXRDXPFPFLG-QHCPKHFHSA-N 479.529 4.137 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 2775246 LQGCXFWAVHMGTA-RLWLMLJZSA-N 460.574 4.304 30 50 JIEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1 4372597 ADQMRDYKBHFSEP-OEAKJJBVSA-N 473.348 4.289 30 50 JIEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253533429 KNOFWHBRXRNINE-AOPZNXKUSA-N 484.593 4.134 30 50 JIEA biogenic C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCc1ccccc1 2886785 DQGAGXXKXDNEIM-GDLZYMKVSA-N 480.495 4.407 30 50 JIEA C=CCOC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15722156 OJBNDXHENJDCBA-JOCHJYFZSA-N 452.507 4.061 30 50 JIEA biogenic,in-vitro CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16729332 MJBFLUMECPPWSI-HSZRJFAPSA-N 462.477 4.407 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 20406833 LGOWIXGICOFMTP-XDCJIHQESA-N 482.533 4.084 30 50 JIEA CCOc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2[C@]1(C#N)C(N)=O 245310417 JDNFOGDUUBKQNK-OSSDZZHWSA-N 463.537 4.331 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1 1154591 VQDKFMXQUNNPDO-HSZRJFAPSA-N 463.509 4.478 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)nc1C 8739175 NWGFJAVUDWKHTO-INIZCTEOSA-N 456.451 4.143 30 50 JIEA C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1sccc1C(=O)OC 20357296 PFOITACYHTWAKW-UHFFFAOYSA-N 472.592 4.239 30 50 JIEA COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191869 ZFCITWKNLVIIOT-QKVFXAPYSA-N 481.496 4.027 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4767531 MGBCAJULMOMBDL-XORNHQRDSA-N 469.578 4.432 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 9086269 NKUZMVVSYPJONK-JOCHJYFZSA-N 468.506 4.307 30 50 JIEA N#Cc1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3cc(Cl)ccc3Cl)o2)cc1 20568704 MMEVRXNZLLJSKL-KSEXSDGBSA-N 450.303 4.349 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(OC)cc1OC 9380596 MEANUSHOWRHWFF-VXIGYJSRSA-N 464.562 4.024 30 50 JIEA C=CCc1cc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)cc(OCC)c1OCC(=O)OC 14010739 UCSHVMZYZPCPNW-FYJGNVAPSA-N 492.528 4.489 30 50 JIEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(CCc2ccccc2)C1=O 16247358 OIOOFDQFSHIXKM-XMHGGMMESA-N 462.600 4.045 30 50 JIEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(Cl)cc1 100510669 GIZHGIFALAZBLE-BRUSPLQXSA-N 479.787 4.416 30 50 JIEA COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 688594 MGKLDFHVUXBAJG-QHCPKHFHSA-N 477.561 4.350 30 50 JIEA COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1Cn1nc(C)c(Br)c1C 2793360 RKHBAQDQPQAVAW-GZIVZEMBSA-N 485.358 4.453 30 50 JIEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 4014365 GIAATGZXLXKWDD-JOCHJYFZSA-N 476.485 4.340 30 50 JIEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 14996741 HYIDENWAHHPUQE-UHFFFAOYSA-N 482.631 4.336 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)ccc1OC 20264047 SSNZNOUPUDJZHL-OAQYLSRUSA-N 458.580 4.076 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9088897 MOCMJORZPODUMT-NRFANRHFSA-N 458.426 4.384 30 50 JIEA C=CCN(CC=C)Cc1cc2ccc(Cl)cc2n(CCS(=O)(=O)c2ccccc2)c1=O 12283070 QKQOKNLKUCJZEZ-UHFFFAOYSA-N 456.995 4.303 30 50 JIEA C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4100805 FCFCHTVNSSOGKC-HAYFFOTOSA-N 490.596 4.049 30 50 JIEA COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 20058004 LJLOULDGCZDEBN-SBUREZEXSA-N 455.551 4.030 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1ccsc1 35354278 IQTOOCPCQKQQGC-CDHQVMDDSA-N 455.532 4.055 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 847615 CSBCXDNZYUDIBH-CRICUBBOSA-N 493.556 4.256 30 50 JIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Br)cc2)cc1OC 9559890 JHMQVWZZQVIMEU-DOTOQJQBSA-N 456.336 4.471 30 50 JIEA CCOC(=O)COc1c(I)cc(/C=N/Nc2ccccc2)cc1OCC 13914392 UETRSCOEINAKRK-CIAFOILYSA-N 468.291 4.078 30 50 JIEA C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)c(Cl)c(C)c2)CC1=O 334163374 ZJRJKRKSOORHGY-RTBURBONSA-N 453.970 4.248 30 50 JIEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(I)c1 725290 GHPPWSCTHGRUTD-KRWDZBQOSA-N 451.304 4.212 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(OC)c1 12320048 BGUJGTXHPFOPOP-LIAVLPADSA-N 497.588 4.193 30 50 JIEA COc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 12364964 YEHAWUWOLTXDLH-AWEZNQCLSA-N 482.635 4.486 30 50 JIEA CCOc1cccc2c1=NC(=O)[C@H](/C=N/Nc1nc(-c3ccccc3)c3ccc(Cl)cc3n1)C=2 253431098 ZINKGQHRZODOJL-UEYIPHHSSA-N 469.932 4.003 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1ccc(C)s1 4787424 RFRSVAWKJHIDGS-PNPIFTBSSA-N 495.597 4.422 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C 13427145 VRFQDPQXFSMLFI-DEOSSOPVSA-N 466.578 4.322 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)ccc1OC(C)=O 16294001 JNOIEHKEUITTCR-MZNJEOGPSA-N 465.502 4.138 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 4067003 AIDYNDZWFRGOAV-GOSISDBHSA-N 464.356 4.330 30 50 JIEA COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9273392 ITFFVXCMWPXZKM-NRFANRHFSA-N 470.532 4.320 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(F)cc1 20561066 RNNSJADHJLSWKM-LZGLPUDESA-N 493.531 4.061 30 50 JIEA C[C@H]1C[C@H]1c1nc(C#N)c(N2CCC(c3nc(-c4ccc(I)o4)no3)CC2)o1 1857799999 UTPHIHKVLHZBIW-CMPLNLGQSA-N 491.289 4.301 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 717243 SSNHXSXJTZWURE-QMHKHESXSA-N 467.543 4.217 30 50 JIEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 2501446 JFTKMVMNMFXIRY-QFIPXVFZSA-N 464.953 4.271 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccs1 8416254 XBFHVGPRJZRMJG-KUWBRRTOSA-N 495.597 4.471 30 50 JIEA Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc(Br)cc2)Nc2nc(C)cc(C)n2)cc1 13766277 MOZGZSLFLLWNEL-UHFFFAOYSA-N 474.384 4.433 30 50 JIEA COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 19535830 REVYTAOBDZWCHK-DEOSSOPVSA-N 463.530 4.424 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)oc12 20219183 WXBNGQXQBDSVFI-OAQYLSRUSA-N 452.482 4.111 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1OC(C)C 20561257 JBZKLCPZIBYALY-UWSIMGETSA-N 499.604 4.055 30 50 JIEA COc1cc2c(cc1[C@H]1C3=C(CC(C)(C)CC3=O)N=C3N=CNN31)[C@H](C)CC(C)(C)N2C(C)=O 1740816858 YOOLRUVQYMOIAE-FATZIPQQSA-N 463.582 4.236 30 50 JIEA Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 1110188 VMPCTXPLXZIIPI-XMMPIXPASA-N 468.488 4.493 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(OC)c(OC)c2OC)cc1 1202253 GVEOPPPNMZVZFI-XMMPIXPASA-N 493.556 4.432 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 9241074 NVQQOIVJJVNYKT-SFHVURJKSA-N 493.497 4.319 30 50 JIEA COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1COc1ccccc1[N+](=O)[O-] 32573582 KUEMSTWMEDTRFJ-QRVIBDJDSA-N 475.910 4.148 30 50 JIEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 100097489 FGMFUFDEIJVNJL-OAQYLSRUSA-N 492.366 4.114 30 50 JIEA O=C(NS(=O)(=O)c1ccc(F)cc1C(F)(F)F)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F 1875290126 YOHKTDGBCJTDGQ-NEPJUHHUSA-N 471.350 4.352 30 50 JIEA COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95537667 FBGFUFLXPSSLND-UHFFFAOYSA-N 460.089 4.397 30 50 JIEA in-vitro O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1)[C@@H]1C[C@@H]31 253390224 LDUMHHQYGHDMDV-LRUUCTTISA-N 477.358 4.415 30 50 JIEA Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)COc5ccccc5)CC4)o3)o2)c1 1857800132 IJAWVEYHOPSRDB-UHFFFAOYSA-N 498.539 4.421 30 50 JIEA O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccc3c(c2)OCO3)C1=O)Nc1cccc(O)c1 2325724773 DQOOOYIULSJOFC-PQHDRGKASA-N 489.553 4.324 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(Br)cc1 624228 OPFRHQSGSKMQCJ-UHFFFAOYSA-N 487.379 4.411 30 50 JIEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 2055110 NRHGPSWJYIJZMG-LJQANCHMSA-N 464.356 4.475 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)c(OC)c1 239121100 JHOZIYWWANHHPC-NFKSOIJDSA-N 497.588 4.280 30 50 JIEA COc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2441397 IJSNUWZIEDVSSB-DEOSSOPVSA-N 472.463 4.416 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccncc1 16944423 JBFWBDZQXPIKCT-XMMPIXPASA-N 458.514 4.194 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 104151181 GBBBBXJYFUYWJW-ZZTDLJEGSA-N 464.605 4.077 30 50 JIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)ccc1O 218049505 RMNMREFCVSHMPQ-SLCIXIPPSA-N 474.465 4.475 30 50 JIEA biogenic CCOC(=O)c1ccc(S(=O)(=O)N(C)c2oc(-c3cccc4ccccc34)nc2C#N)cc1 1857798568 OKILLIUEDBXJSE-UHFFFAOYSA-N 461.499 4.368 30 50 JIEA O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 2572844 XGBBQGMTMBAMPC-GFCCVEGCSA-N 469.241 4.338 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)ccc1OCC(C)C 9123646 QRKNZCURUZFBHV-SANMLTNESA-N 492.616 4.330 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(OC)c2OC)nc1C 9185681 JFEOYSRIFOKNIX-GOSISDBHSA-N 494.525 4.038 30 50 JIEA CCOc1ccc(C/C(N)=N\OC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)cc1OCC 12412137 MVVLZVUGJJYPLM-UHFFFAOYSA-N 497.392 4.159 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 19885648 NZKHVZDZDGYJJO-QHCPKHFHSA-N 454.542 4.453 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccc4cccnc34)C(=O)C[C@H]1C)C2=O 824567231 NWVILHTXPVWCTF-YHBMKWQUSA-N 492.915 4.393 30 50 JIEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 22276005 MGXRTXIIHLJJKW-RUZDIDTESA-N 496.604 4.331 30 50 JIEA C=C(Cl)COc1nc2cc(F)ccc2cc1CNC[C@H](c1cccnc1)N1CCOCC1 22853534 PKZCLFGOGHJXLX-HSZRJFAPSA-N 456.949 4.063 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 229938082 ZYVYFMISIQIXLC-HFVRXERVSA-N 490.940 4.203 30 50 JIEA CCC(=O)CC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C 1772491960 OZDRZGPTHDUNEK-KYSJCQJHSA-N 488.596 4.234 30 50 JIEA O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O)Nc1ccccc1 16114981 AFZIGDHSLIEGPR-QVHMZZSFSA-N 497.920 4.459 30 50 JIEA CC(C)[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 252602112 FFOFTYSLCWUXBX-YTOXKPDJSA-N 487.637 4.436 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 257199119 TYKFEXUMKYRDSZ-NDPSFBHCSA-N 451.611 4.394 30 50 JIEA biogenic CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 33792434 NMLPLHKMNWPHFM-NKHCLAMKSA-N 493.556 4.056 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1Cl 96325070 BWPKFFXDIXAZRQ-NRFANRHFSA-N 451.910 4.214 30 50 JIEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](C)CCc3ccccc3)C(=O)[C@@]12C 263585685 LIASCBQRFUFWTB-WUWRMKALSA-N 475.541 4.180 30 50 JIEA biogenic N#Cc1ccc(SCC(=O)N2CCCC[C@@H]2CCOC(=O)c2cccc([N+](=O)[O-])c2)cc1 728516339 POAIOSJYPXALIK-LJQANCHMSA-N 453.520 4.187 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC 19770469 ZJMWHZDWWFIUEO-SIBVEZHUSA-N 477.557 4.255 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)nc1C 1152937 SWMLKQUIDDCSBG-GOSISDBHSA-N 466.490 4.469 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1F 16731238 SXZUCOHRGOLPGP-HSZRJFAPSA-N 461.493 4.074 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCCC)cc1 19723379 UQQYGZXDZOQGCE-VXWZWFMZSA-N 499.604 4.058 30 50 JIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)c1 20228870 ASCWAMZTUBAJCD-CJNGLKHVSA-N 456.882 4.270 30 50 JIEA Cc1csc([C@H](C#N)C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1 195530751 SLGAUMZBHZWHSM-IXERNEQCSA-N 451.386 4.295 30 50 JIEA CCN(CC)C(=O)c1sc(NC(=O)c2ccccc2I)c(C#N)c1C 663027 WPELFFVKAYZFCS-UHFFFAOYSA-N 467.332 4.267 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 19770340 ZSVQRKURXIOCIL-UQBPGWFLSA-N 461.514 4.155 30 50 JIEA CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)ccc2O)C1=O 6227900 DFAHSKJYZSRLEC-BOPFTXTBSA-N 488.359 4.325 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O 9020064 RRCKRHZIBVMIKG-XMMPIXPASA-N 483.561 4.359 30 50 JIEA C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 12379128 JUWYGVQLWJYWCJ-UHFFFAOYSA-N 459.915 4.336 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 24081387 HZVIMHWDNPKMQQ-RUZDIDTESA-N 496.604 4.331 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1152266 CGWMIRXARRULJU-XMMPIXPASA-N 457.530 4.325 30 50 JIEA C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC 9260067 DHYPMGPBIWGHJE-BOPFTXTBSA-N 485.334 4.251 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19761043 GDUFQSGZDOZFBX-UZUQRXQVSA-N 455.551 4.030 30 50 JIEA biogenic C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2cc(OC)cc(OC)c2)n1C 15008271 UWMIKLOOBMHPAH-HXUWFJFHSA-N 472.998 4.391 30 50 JIEA COC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCCc3ccccc3)C2=O)cc1 22077469 MTLGHEYJSUKILD-QHCPKHFHSA-N 487.581 4.358 30 50 JIEA CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H]4C=CC(=O)C5=C(O)[C@@H](CCCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21)NC5=O 2332926218 WSUGGLXIPUHOSG-KEHHRTJKSA-N 478.633 4.015 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 6282459 YGAMRWCWFWSYIC-QFIPXVFZSA-N 481.936 4.222 30 50 JIEA COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccnc2)cc1OC 8438758 UAGZAZRKTLRVQR-DEOSSOPVSA-N 458.514 4.228 30 50 JIEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(=O)OC)S/C1=N\c1ccc(OCC)cc1 16247948 PQPFDVXHSZZPRH-NJGFXUCASA-N 467.547 4.018 30 50 JIEA CCOC(=O)c1cc(-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)ccc1Cl 245227042 XJWYJRIGKXLOAA-JDKGZXAFSA-N 464.905 4.164 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 19830807 AIHMNLIECKGMTH-NLFFAJNJSA-N 462.546 4.032 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 2775520 PGFFENRDEDFYSF-HXUWFJFHSA-N 478.383 4.251 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2806068 VREVESIORDRRBA-CLOONOSVSA-N 492.528 4.155 30 50 JIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Br)c1 12573850 KMUSSIPBWVHKNK-IBGZPJMESA-N 461.331 4.118 30 50 JIEA N#Cc1cc2c(OC[C@@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1 95628824 BYBYHCOEAFHGJL-VWLOTQADSA-N 466.585 4.186 30 50 JIEA investigational Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)ccc1OCC(C)C 8817334 VBIQCDXYYJFGEC-DEOSSOPVSA-N 498.645 4.392 30 50 JIEA C=CCn1c(CC(=O)Nc2cccc(SC)c2)nnc1SCC(=O)Nc1ccccc1C 9304610 VJOCTDIBZPSBDA-UHFFFAOYSA-N 467.620 4.406 30 50 JIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C3Cc4ccccc4C3)CC2)C1=O 15008087 BNLYRZUWPPKQCJ-PMERELPUSA-N 469.629 4.203 30 50 JIEA CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191735 NKJPROVRYKGCCC-YEJXKQKISA-N 465.497 4.408 30 50 JIEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 2501447 JFTKMVMNMFXIRY-JOCHJYFZSA-N 464.953 4.271 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2ccccc2-n2cccn2)n1-c1ccc(F)cc1 12151863 URSCWENPQBOHAS-UHFFFAOYSA-N 482.972 4.409 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccncc1 16944420 JBFWBDZQXPIKCT-DEOSSOPVSA-N 458.514 4.194 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(CC)cc1 20192238 NZKVCJDZCQWMLF-GNSUPJDDSA-N 471.619 4.158 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@H]1CC[C@H]2O 257372791 BGGUBFNGVWSMLV-LLANXDEFSA-N 451.611 4.394 30 50 JIEA N#Cc1ccc(Sc2nc(=NCc3ccc(Cl)cc3)nc(Sc3ccc(C#N)cn3)[nH]2)nc1 1875391179 FKLNPJFEBKBBOX-UHFFFAOYSA-N 488.989 4.395 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(OC)c2)nc1C 8914197 YGFWRBYPCCELTQ-SFHVURJKSA-N 482.489 4.169 30 50 JIEA C=CCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccccc2)c1=NC(=O)c1ccccc1 334157948 AEWFRXGQKPMWER-UHFFFAOYSA-N 468.538 4.229 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC 1151708 VIQWHEIGUOPXOE-VOIUYBSRSA-N 463.530 4.247 30 50 JIEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)c1C#N 2778880 LFDFGROGKGWEEH-VIFPVBQESA-N 474.331 4.035 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)c([N+](=O)[O-])c1 4762449 ZGSYPFZGFOECTE-VSUDMRMVSA-N 496.560 4.392 30 50 JIEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1O 13568570 ACMVBPFOOJDKRK-LPHOPBHVSA-N 451.519 4.201 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccccc1F 20561102 TYVXEHIUBSMJIC-DQLWACAZSA-N 493.531 4.061 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(OC)c1 239275176 BGUJGTXHPFOPOP-NFKSOIJDSA-N 497.588 4.193 30 50 JIEA CC(=O)OCC(=O)[C@@]1(OC(C)=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 257355498 AYGZZJMRANGNDZ-LSGDZZPJSA-N 460.542 4.067 30 50 JIEA C=CCc1ccccc1OC[C@H](O)CN(c1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 1159097 CFKMAGYHYIPXJP-RUZDIDTESA-N 494.613 4.317 30 50 JIEA COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccccc2)cc1 2530378 GARTTXZPJCJCJT-YZSQISJMSA-N 460.511 4.380 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2779821 WZXMRNLLAZHPBO-CYFREDJKSA-N 462.502 4.146 30 50 JIEA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(CSc3nnnn3C)cs2)C2=C(CCCC2=O)N1 12416414 WTAORRUTTMBSGB-QFIPXVFZSA-N 492.630 4.171 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc(F)c1 239046434 FRDQZEAIGHKVGA-LDLFBNOTSA-N 463.505 4.182 30 50 JIEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC3=CCCCC3)C(=O)[C@@]12C 253405976 IPMWFGXPHWGIPW-DPYYHXFJSA-N 451.519 4.049 30 50 JIEA biogenic CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Br)c1 1461124 OUBAYOIXMDBBCD-GEDLKBKPSA-N 490.394 4.404 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 8779209 RQQUMHWDXZHMEW-DEOSSOPVSA-N 499.007 4.428 30 50 JIEA COc1ccc(/C(C)=N/OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 12343334 KINUTZLJNNZLGN-JBASAIQMSA-N 487.600 4.378 30 50 JIEA CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 15297567 VXUOFDJKYGDUJI-OAQYLSRUSA-O 468.592 4.431 30 50 JIEA endogenous,in-man CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc2c(c1)OCO2 20029297 QPVJKINZFFKWAX-XMMPIXPASA-N 480.561 4.123 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 169693363 JKOJYISGDMYYBG-BDPNPCRPSA-N 491.968 4.009 30 50 JIEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)nc21 719926 YAMFEYMKJBMIHE-UHFFFAOYSA-N 461.547 4.462 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 2775801 VZIVZUMLDUZGOP-HSZRJFAPSA-N 457.567 4.276 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c(C)c1 9274456 JCDYPEUWIWZDCZ-NRFANRHFSA-N 487.394 4.296 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)c(Br)c1 33834253 WSQIWORFFRDESF-JPJOULJCSA-N 494.357 4.154 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl 35898306 DNXUUSKCGQMNKF-ZYYRUCSQSA-N 463.933 4.434 30 50 JIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1ccc(Cl)c(F)c1 170619467 GMLCXGKVBBSRLL-IIBYNOLFSA-N 465.930 4.170 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)c([N+](=O)[O-])c1 4762456 ZGSYPFZGFOECTE-LDLFBNOTSA-N 496.560 4.392 30 50 JIEA CCCCOc1ccc(C(=O)/C(Br)=C/C(=O)NC2(C(=O)OCC)CCCC2)cc1 19913038 KIDOMIKZAVPCEI-SDXDJHTJSA-N 466.372 4.319 30 50 JIEA COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccc(Cl)s3)c2)cc1 20568782 BWDOSBJGZXZXTN-QRVIBDJDSA-N 463.968 4.365 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 34856687 GCFOURIFOINHHZ-CFSSXQINSA-N 478.010 4.249 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)nc1C 9007506 PRXOTFZPKCEWGH-IBGZPJMESA-N 478.526 4.420 30 50 JIEA CCCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 15636939 CQEIDCSYRBARLU-AWEZNQCLSA-N 453.848 4.398 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 16212986 XPNAQNNIAVYAJO-XMMPIXPASA-N 464.562 4.098 30 50 JIEA C=CCN(CC=C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 11911198 JQBXFMZEIDHWBQ-UHFFFAOYSA-N 461.537 4.039 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)c(OC)c2)cc1C 24081390 HZVIMHWDNPKMQQ-VWLOTQADSA-N 496.604 4.331 30 50 JIEA C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65364244 TVWDAVMJOFYUQE-LJQANCHMSA-N 474.565 4.009 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O 100260625 WZZKGPVFBGAPCQ-CYVLTUHYSA-N 470.547 4.059 30 50 JIEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1)[C@H]1C=C[C@H]2C1 100717251 ZAWPPHRWVHMZSZ-AJPRLUCXSA-N 451.320 4.169 30 50 JIEA Cc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O 1464764 KQAHBJTUVQFOPU-AGHKFTSRSA-N 479.583 4.344 30 50 JIEA 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(Br)cc2[N+](=O)[O-])o1 252428619 QMMUBINOZXWFCU-ZQMGNAPOSA-N 482.290 4.004 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(OC)c1OC 1438551 VIQWHEIGUOPXOE-GYCJOSAFSA-N 463.530 4.247 30 50 JIEA C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O 2478112 HFDWBHUFCXEJSM-UHFFFAOYSA-N 475.522 4.294 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 2731743 KANXOLNMLRJQLT-HXOBKFHXSA-N 453.560 4.395 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C 8918876 LNHSETNDKPFZIU-QHCPKHFHSA-N 454.542 4.309 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC 9088695 XBFKZILCQVJSKF-QFIPXVFZSA-N 460.442 4.395 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1[N+](=O)[O-] 12319953 AHIZSWADHYMTBD-FSJXIACGSA-N 482.533 4.084 30 50 JIEA Cc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2393257 QVMSGSQXLASTCU-QHCPKHFHSA-N 492.519 4.264 30 50 JIEA C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 10078428 HLEZPOJBZJTJMQ-IOFDUZFPSA-N 497.642 4.116 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1cccc(F)c1 20385303 JOASUGIRDJWOAK-LIAVLPADSA-N 493.531 4.191 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1 33834341 SXDLDPLSLUKNTA-LLSQANQASA-N 476.367 4.015 30 50 JIEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccccc3)c2C#N)C1 2876856 ZYFLLDGCKSPXPW-CQSZACIVSA-N 452.609 4.477 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccc1 4638397 MDNDEDVMBYDYLX-IEZKXTBUSA-N 489.568 4.409 30 50 JIEA Cc1cccc2c1[nH]c1nc(N/N=C\c3cc(Br)c(Br)o3)nnc12 8435121 RLPOFFVHALIPDW-FXBPXSCXSA-N 450.094 4.379 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 17146294 LNWMYCJBCBIXFX-FQEVSTJZSA-N 457.914 4.168 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1 239433389 XPNVYAOLPOXRMS-VSUDMRMVSA-N 496.560 4.474 30 50 JIEA C[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 2325849787 ANDUBXGZOKQJCV-DFBJGRDBSA-N 453.546 4.453 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 2772087 LMJYLCMJSVLNDM-KOSHJBKYSA-N 481.570 4.225 30 50 JIEA Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nnnn3-c3ccccc3)C(=O)c3ccccc32)cc1 100571189 LFUDBAIKIMPVSI-QLYXXIJNSA-N 487.566 4.021 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(F)cc1 239038827 DZNITCGRXNMZGH-VQUVXCFPSA-N 455.526 4.315 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccs2)nc1C 8779355 WKVZVRYBMHMPMS-OAHLLOKOSA-N 458.517 4.374 30 50 JIEA COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(Br)c1OCc1ccccc1 12363980 JTTDJPXSTGIUSH-YVLHZVERSA-N 461.337 4.143 30 50 JIEA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(CN3CCOCC3)cs2)C2=C(CCCC2=O)N1 12416410 JFTIRKPMJGICAH-VWLOTQADSA-N 463.603 4.187 30 50 JIEA COc1ccc(Cc2nc3ccccc3c(=O)n2/N=C/c2cn(C)c3ccccc23)cc1OC 15659137 NBJMLXRFCRTEPB-LQKURTRISA-N 452.514 4.378 30 50 JIEA C#CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 19794455 IIJAIRLYGFQBDX-FQEVSTJZSA-N 464.315 4.203 30 50 JIEA Cc1nn(C/C(O)=N/c2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)c(=O)c2ccccc12 55551644 WZXNTMHMKMOGNZ-UHFFFAOYSA-N 470.577 4.491 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1cccs1 239212559 SYBRBABYWVSVAT-MHALITNNSA-N 481.570 4.113 30 50 JIEA C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](c3cc(C)ccc3C)NC(=O)N2)nnc1-c1ccco1 1422899 GSPIHNQLZQPHTI-OAQYLSRUSA-N 493.589 4.304 30 50 JIEA C=CCn1c(SCC(=O)Nc2cc(Cl)c(OC)cc2OC)nnc1-c1cccc([N+](=O)[O-])c1 9970933 HAPAHJJCPNVJSO-UHFFFAOYSA-N 489.941 4.441 30 50 JIEA C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1 2859699 KEULKJXAPRCMET-UHFFFAOYSA-N 477.409 4.193 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 4786742 YVJBWDKODKUPBT-HGMMTPDKSA-N 489.568 4.156 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9088898 MOCMJORZPODUMT-OAQYLSRUSA-N 458.426 4.384 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1OC 9240682 QGUHGEVNQDYWSX-OAQYLSRUSA-N 459.926 4.362 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 863371 CHAOEBNJENHQLX-OSPHWJPCSA-N 478.501 4.147 30 50 JIEA C=CCc1ccccc1OC[C@@H](O)CN(c1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 1159095 CFKMAGYHYIPXJP-VWLOTQADSA-N 494.613 4.317 30 50 JIEA CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O 9020065 RRCKRHZIBVMIKG-DEOSSOPVSA-N 483.561 4.359 30 50 JIEA CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl 16115221 KTHJULAPAWMBGF-KNQBZKNYSA-N 496.372 4.367 30 50 JIEA Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 116455787 YJDKXQQEMGFEGN-HXUWFJFHSA-N 472.467 4.073 30 50 JIEA C=CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 12279683 JFYZMJUARUKJOQ-DEOSSOPVSA-N 490.600 4.390 30 50 JIEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1 16294418 ZLYNYSDQCBTZMC-NRFANRHFSA-N 493.585 4.012 30 50 JIEA C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1 71746269 VHTATGLVGGHVIS-UHFFFAOYSA-N 477.561 4.444 30 50 JIEA in-vitro O=C(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F 1875290092 RYHNRFYDLHTCAH-RYUDHWBXSA-N 471.350 4.352 30 50 JIEA COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C2=O)cc1 217772412 CCVRRGXHUUVLJF-UJPSCDQMSA-N 474.465 4.475 30 50 JIEA COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c1 688383 GFBHYLQAXDZRFK-QFIPXVFZSA-N 498.377 4.468 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)nc1C 1153100 WEBLSTNWJOYMPJ-GOSISDBHSA-N 464.499 4.030 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 9271446 YAJGNWHQUHDTLR-HSZRJFAPSA-N 481.549 4.222 30 50 JIEA C=CC[C@@]1(c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)CCCN1C(=O)OC(C)(C)C 170618886 XLOGHFIQFYEZIE-DEOSSOPVSA-N 488.610 4.323 30 50 JIEA CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8892556 DWKYXQBFYDECNV-QFIPXVFZSA-N 481.574 4.411 30 50 JIEA COc1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 18115733 SVAVCPQMWPWIFZ-QHCPKHFHSA-N 463.534 4.022 30 50 JIEA COc1ccc(NC(=O)[C@H](C#N)C(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1OC 1875252659 NMJIYBSVFDPOKN-HXUWFJFHSA-N 468.469 4.382 30 50 JIEA C=CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 2859397 RFTXJBOSHNPHMC-UHFFFAOYSA-N 467.570 4.135 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 6444689 SMVGCUAJBQOBAQ-FQEVSTJZSA-N 463.515 4.203 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(OC)c(C)c3C)CC2)C1=O 12154426 DNMBJOHUPGZJKY-PMERELPUSA-N 487.644 4.471 30 50 JIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccc(Cl)c(F)c1 170619466 GMLCXGKVBBSRLL-KKSFZXQISA-N 465.930 4.170 30 50 JIEA COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4c(C)cccc4[N+](=O)[O-])C3=O)n2)cc1 13893843 JNZBKNCFTFRSOM-LYBHJNIJSA-N 450.480 4.226 30 50 JIEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 2824955 LSBKWPNBDMCFPA-QHCPKHFHSA-N 465.546 4.365 30 50 JIEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 4786735 YVJBWDKODKUPBT-FIMBPPNMSA-N 489.568 4.156 30 50 JIEA C=C(C)CC[C@H](C)N1CCC2(CC1)C(=O)N(Cc1ccc(OC)cc1)C(=O)N2CCCOC 14540713 XWGVFVGSAOACMZ-NRFANRHFSA-N 457.615 4.075 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OC 16264860 BIBPPIQFHLCOFM-DCEDVJGZSA-N 489.568 4.409 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@H]21 247704331 CFAWSNRRDCZTJN-DUOVIKOCSA-N 472.907 4.120 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)[C@@H]1C[C@@H]31 252428748 YOLRTDIEYOGEPB-LEEIFHJUSA-N 482.290 4.004 30 50 JIEA Cc1ccccc1N(CC(=O)OCCC(C#N)(c1ccccc1)c1ccccc1)S(C)(=O)=O 1875258436 SWCROYHUHPUXNB-UHFFFAOYSA-N 462.571 4.204 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 1201255 AZJIXGPQLQPNHX-KSFYIVLOSA-N 485.577 4.039 30 50 JIEA biogenic C=CCn1c(CNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)c1ccccc1 3105530 ZDRBKPWBMXLWHT-UHFFFAOYSA-N 471.380 4.132 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C 13595796 LNHSETNDKPFZIU-HSZRJFAPSA-N 454.542 4.309 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C 35898312 WSZPUINTHXZVTO-BSDZUQITSA-N 499.604 4.057 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccs1 37223939 WRNJHSXRDSYLPA-AMHTUMDSSA-N 465.571 4.462 30 50 JIEA CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc4c(cc3C#N)OCO4)c(Cl)cc2Cl)CC1 1421105 IRNWAQJRBVBMMN-UHFFFAOYSA-N 496.372 4.267 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)c(OC)c1 2055387 KOFSTZIMIVABAE-QHCPKHFHSA-N 457.567 4.278 30 50 JIEA CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191744 JAUPUAFTBVTESZ-WLRWDXFRSA-N 455.458 4.001 30 50 JIEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@@H](C)n2nc(C(F)F)c(Br)c2C)c1C#N 2778879 LFDFGROGKGWEEH-SECBINFHSA-N 474.331 4.035 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 1112120 HQBLEFMSMPYVQT-HSZRJFAPSA-N 487.512 4.315 30 50 JIEA C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)c2C#N)C1 3621137 LFZYFCIBKFPASB-INIZCTEOSA-N 465.600 4.475 30 50 JIEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 20057967 IHZMSQUOCCMQFL-DEOSSOPVSA-N 450.579 4.486 30 50 JIEA CC(C)n1ncc2c(C(=O)NC[C@H](C)c3noc(-c4ccc(C#N)s4)n3)cc(C3CC3)nc21 1875358741 IKHZIOQQNRBVSI-ZDUSSCGKSA-N 461.551 4.406 30 50 JIEA Cc1ccc(S(=O)(=O)OC2=C([C@@H]3CCC[C@H]3OS(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 3137236 NLIHUMRBUVFLJF-NZQKXSOJSA-N 490.599 4.200 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Br)c2)cc1 8914974 OAMWQZYEEXZEKV-GOSISDBHSA-N 450.292 4.330 30 50 JIEA CCCCN1C(=O)[C@@](NC(=O)c2ccccc2OC)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2869419 DVRGGLMGJQAUDU-JOCHJYFZSA-N 452.473 4.012 30 50 JIEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1OC 6212337 JYYOIXBDHRVRMN-UHFFFAOYSA-N 465.344 4.006 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 8926727 GQGPDXDRNZRTFG-QHCPKHFHSA-N 453.535 4.350 30 50 JIEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 9353274 FSXVBAAISMGKOL-HSZRJFAPSA-N 481.549 4.078 30 50 JIEA C=C(Cl)CSc1nnc(CNC(=O)c2cccc(OC)c2OC)n1-c1ccc(OC)cc1 12042167 BCJFAVBSEJXWMJ-UHFFFAOYSA-N 474.970 4.068 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 19805286 PIQNUXLQAYRRIR-FYSMJZIKSA-N 478.501 4.147 30 50 JIEA CCOC(=O)C[C@](C)(O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253499029 BSEFGIOFPADDGU-LVTMWQGWSA-N 460.611 4.333 30 50 JIEA biogenic COCc1nc2ccc(NC3=CC(=O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)C3)cc2[nH]1 888089643 UMBJTYNAKFSXNN-VDBVYFBLSA-N 497.935 4.299 30 50 JIEA Cc1ccc(C(=O)N2CCC[C@H](C(=O)[C@H](C#N)c3nc(O)c4c5c(sc4n3)CCCC5)C2)cc1 916846733 DCYDQXALNBADDZ-HKUYNNGSSA-N 474.586 4.313 30 50 JIEA CCc1ccc([C@H](CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)N2CCCC2)cc1 1857800021 WJYGYJMDLZYSQU-DEOSSOPVSA-N 493.633 4.275 30 50 JIEA Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1 2542580 BYVRYNQZRAFAAL-OEAKJJBVSA-N 473.348 4.289 30 50 JIEA COc1ccc(CCN2C(=O)C[C@@H](C(=O)O)S/C2=N/c2cccc(C(F)(F)F)c2)cc1OC 100307355 OFOLTIGNXOOKLJ-BLWNTKICSA-N 482.480 4.372 30 50 JIEA N#CCCn1cc(C(=O)Nc2ccc(I)cc2)c(-c2cccc([N+](=O)[O-])c2)n1 3372209 CLRVYFIDGXOJCO-UHFFFAOYSA-N 487.257 4.229 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(OC)c(OC)c2)nc1C 9334410 GEJTVGQARXMZBZ-GOSISDBHSA-N 498.513 4.021 30 50 JIEA C[C@H](CNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N)N1CCCCC1 1857799913 NKJKMNXIYHJDJC-LJQANCHMSA-N 471.627 4.064 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 13598866 MYLMHZWNPITWDG-VWLOTQADSA-N 492.616 4.212 30 50 JIEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 20193009 LPHVEALHPLCLEC-FQEVSTJZSA-N 492.557 4.167 30 50 JIEA CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN 32840704 YVYMBNSKXOXSKW-HXUWFJFHSA-N 453.557 4.464 30 50 JIEA endogenous,in-man O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Br)o1)[C@H]1C=C[C@H]2CC1 100182624 NHNMNQFKYPSBCO-WHEZMYEVSA-N 470.279 4.148 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1cccs1 239212560 SYBRBABYWVSVAT-ODMCQALKSA-N 481.570 4.113 30 50 JIEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F 2870756 CVYWIOTZAFGKRS-QFIPXVFZSA-N 462.493 4.465 30 50 JIEA Cc1oc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)nc1CNC(=O)C#Cc1ccccc1 11912321 CJROJYNCCQYXAC-UHFFFAOYSA-N 485.565 4.260 30 50 JIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)ccc1O 218049584 RMNMREFCVSHMPQ-MTEVNVADSA-N 474.465 4.475 30 50 JIEA biogenic N#C[C@@H](C(=O)CCc1nc(-c2ncccn2)no1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 727954463 PYNCHGZPDJIPOK-IEEVTGIFSA-N 460.563 4.260 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O 9010176 VATMUVSCVDLTFT-HSZRJFAPSA-N 473.591 4.275 30 50 JIEA COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)cc3C)N(C[C@H]3CCCO3)C2=O)c(OC)c1 138241703 BIELPHVQEYZNTG-OVKZZRKASA-N 497.617 4.460 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2 1129244 OSQIYGZABLVQGT-AVRWGWEMSA-N 461.514 4.349 30 50 JIEA N=C1N(c2ccccc2)C(=O)C(=NNc2ccc(Br)cc2)C(=O)N1c1ccccc1 1233266 YECDAWZRFOFNLA-UHFFFAOYSA-N 462.307 4.232 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 2768198 HWWAHYYODRUAMJ-VWLOTQADSA-N 463.530 4.424 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 13598863 MYLMHZWNPITWDG-RUZDIDTESA-N 492.616 4.212 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1OC 253413103 TUFBUBIMKZRZLD-UZQMFHLOSA-N 474.465 4.475 30 50 JIEA biogenic CCCC[C@@]1(OC)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1 257357255 MWJVERXLRJKQMN-RNPQBTETSA-N 458.595 4.110 30 50 JIEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2OCC)cc1 2531917 KRIYJBWHCPWTTO-NLRVBDNBSA-N 482.558 4.406 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C 9354456 XMXDSMAWVYIKBM-XMMPIXPASA-N 482.577 4.028 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2c(OC)cccc2OC)n1-c1ccc(F)cc1 14994483 DTAMFQGMDZYRBL-UHFFFAOYSA-N 476.961 4.241 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 2927255 CUFTURFAMUTMKG-LJQANCHMSA-N 496.423 4.428 30 50 JIEA biogenic,in-vitro CC(=O)Oc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 2964490 JJWCACSHBRFCRK-VWLOTQADSA-N 461.514 4.202 30 50 JIEA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(C(=O)c1cccc(NC(=O)C3CC3)c1)=C2 263585355 HSBXPFLXUNEZHO-UHFFFAOYSA-N 499.361 4.247 30 50 JIEA biogenic C=CCn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 9304292 NMCGCTIFMNDTCW-UHFFFAOYSA-N 453.543 4.214 30 50 JIEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(CC)cc3)CC2)C1=O 11787629 PFOOUDGZGYIJBM-MUUNZHRXSA-N 461.581 4.157 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2cccc(Br)c2)cc1 17784516 TWQCAOFVLFRDKU-INIZCTEOSA-N 456.321 4.392 30 50 JIEA COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3sccc3C)cc2)c(OC)c1 20568941 YSOJSAQARQVRCO-IWIPYMOSSA-N 473.576 4.029 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 35898278 FZYXESMJYPLMQP-QHLBDZCJSA-N 465.468 4.272 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2cc(O)ccc2OC)cc1 230141568 BLVFWQTUMIZZKV-HXUWFJFHSA-N 494.525 4.160 30 50 JIEA CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2c[nH]c3ccccc23)cc1 12037260 RZWWUGFZCFJDAT-AREMUKBSSA-N 469.629 4.251 30 50 JIEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cc(Br)ccc1O 15009249 MBSKZOHWSQZLKD-UHFFFAOYSA-N 466.386 4.095 30 50 JIEA Cc1ccc(C2=NN(C(=O)[C@H](O)c3ccccc3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 16448083 OWYSSQBWMTYQNI-SJLPKXTDSA-N 478.364 4.187 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1 19731792 XFCWYQQTULAJJI-KRWDZBQOSA-N 451.304 4.068 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c(C)c1 22275886 SKPHQOGXHBBQML-QFIPXVFZSA-N 499.405 4.462 30 50 JIEA C[C@@H]1C[C@@H]1c1nc(C#N)c(N2CCC(c3nc(-c4ccc(I)o4)no3)CC2)o1 1857800001 UTPHIHKVLHZBIW-PWSUYJOCSA-N 491.289 4.301 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC 847638 CPUMYYAIGPYRJW-GKVSMKOHSA-N 463.530 4.247 30 50 JIEA CCN(CC)C(=O)c1sc(NC(=O)c2cccc(I)c2)c(C#N)c1C 1002098 CUDPNUDQPPSNCD-UHFFFAOYSA-N 467.332 4.267 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl 1126839 ATSINHKEQDYUQE-CDNPAEQRSA-N 495.959 4.282 30 50 JIEA O=C1C[C@H](S/C(=N/c2ccccc2)NCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 95528645 KSNXNCINYVGYLS-QFIPXVFZSA-N 477.517 4.397 30 50 JIEA C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2sc3c(c2c1=O)CCC3 1895890 SIQJACMXKORUPI-UHFFFAOYSA-N 468.629 4.285 30 50 JIEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br 2883982 ZQRWXMRXFYIUBI-SFQUDFHCSA-N 471.307 4.079 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1 8415732 CSQSGZUUTNONMR-NIJXNBFTSA-N 489.568 4.409 30 50 JIEA Clc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c(Cl)c1 8427417 HLVODIAZXVFOBI-AFUMVMLFSA-N 458.353 4.073 30 50 JIEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16731475 WUCAGJNJDKUCEY-QFIPXVFZSA-N 460.461 4.094 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1 20190623 WKWVRKWCNXGWOG-ZKYUUJBMSA-N 489.659 4.318 30 50 JIEA N#Cc1c2c(c(N3CCN(CCOc4ccccc4)CC3)n3c1nc1ccccc13)CCCC2 25783417 ULTSGKWBABNXKQ-UHFFFAOYSA-N 451.574 4.439 30 50 JIEA COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1COc1ccc(C#N)cc1 32573616 NJDZMGGVQMXSNQ-QFEZKATASA-N 455.923 4.112 30 50 JIEA CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 95913389 ZTEVDTFJUUJBLP-MBMSZCMESA-N 454.607 4.381 30 50 JIEA biogenic,in-vitro CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653771319 IDGNCVHQDDOPND-UHFFFAOYSA-N 465.557 4.424 30 50 JIEA Cc1ccc(CN=c2nc(Sc3ccc(C#N)cn3)[nH]c(Sc3ccc(C#N)cn3)n2)cc1F 1875391159 PYGLOPWGWSZIKO-UHFFFAOYSA-N 486.561 4.189 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 2771893 CWZULQLLZLCKJR-CYFREDJKSA-N 495.597 4.476 30 50 JIEA O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 9458300 BLFOKEBJSSQCME-DEOSSOPVSA-N 459.473 4.418 30 50 JIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Br)c(O)c(OC)c2)cc1 9560058 UAVIKYRNXPTPOK-BBRMVZONSA-N 472.335 4.176 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1cccs1 16115454 YLONCNDOFMSZHY-BSDZUQITSA-N 495.597 4.471 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 19762113 DWTZEHFNKFSIAJ-XMMPIXPASA-N 492.484 4.043 30 50 JIEA C=CCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3c(C)cccn3c2=O)SC1=S 2390558 GJPIJWFHUCBGSB-UYRXBGFRSA-N 478.599 4.011 30 50 JIEA C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1OC 9289745 UVAMOYJNXNVFEO-UHFFFAOYSA-N 485.997 4.347 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C 9993599 WBFSMAAWBQVSTF-XMMPIXPASA-N 499.007 4.348 30 50 JIEA O=C(N=C1SC2=C(CCCC2)/C1=C(\O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1 334158484 QSAMJGQJQQROIC-IOUVQAJZSA-N 497.436 4.109 30 50 JIEA C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC 6574301 CGHXUGZPFNBQCE-WJDWOHSUSA-N 485.334 4.251 30 50 JIEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O 12150514 XWINQJPKRYKCSK-QFIPXVFZSA-N 473.573 4.124 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 9233501 JCDYPEUWIWZDCZ-OAQYLSRUSA-N 487.394 4.296 30 50 JIEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S 16805484 FMBJHXMGSUCHJJ-MRCUWXFGSA-N 463.584 4.046 30 50 JIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3c[nH]c(CCCC)n3)CC2)C1=O 299779835 RDQKDRSHYDZAFW-GDLZYMKVSA-N 489.664 4.301 30 50 JIEA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1 16399580 LWAGXJXZTGCXGQ-UHFFFAOYSA-N 467.522 4.124 30 50 JIEA C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCCOc1ccc(OC)cc1 16426078 ASNNDQWTBHMUPB-UHFFFAOYSA-N 468.579 4.224 30 50 JIEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(CC)cc2)C3)cc([N+](=O)[O-])c1O 16447567 AANALTRGOOHFCW-SJLPKXTDSA-N 450.491 4.266 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC 4787228 QVYWLNHYOKJZMK-NFKSOIJDSA-N 497.588 4.193 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCC([C@@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)CC1 12190087 USNGAUHBMCZJBM-FUFSCUOVSA-N 495.664 4.189 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O 100560190 BROQCJWEWUIPCI-IQGLISFBSA-N 463.530 4.334 30 50 JIEA C=CCn1c(SCCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O 1128452 XHTFVZLAYKNZSM-UHFFFAOYSA-N 495.582 4.431 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4786984 LSHYOYLYXFGSJF-UPKQVVFYSA-N 455.551 4.040 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1 8926666 KBYQEHOYVQLREZ-RUZDIDTESA-N 478.589 4.084 30 50 JIEA N#Cc1ccc(SCC(=O)N2CCCC[C@H]2CCOC(=O)c2cccc([N+](=O)[O-])c2)cc1 728516338 POAIOSJYPXALIK-IBGZPJMESA-N 453.520 4.187 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 253533125 BEHVDOBUKFSOBR-CMNSYCQJSA-N 475.633 4.398 30 50 JIEA biogenic C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21 1110095 JYDLFJRVWIMFPY-HSZRJFAPSA-N 451.320 4.233 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2874681 ZVCMSTWNHJUKAL-UHFFFAOYSA-N 483.977 4.333 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 22146516 NDGLHENWHYAWCM-WIJYMUHASA-N 464.474 4.218 30 50 JIEA C#CCOC(=O)CCCC(=O)Oc1c(Br)cc(Br)cc1Br 22204518 ULNVNKPOGZBQSX-UHFFFAOYSA-N 482.950 4.226 30 50 JIEA N#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)sc2c1CCC2 230141820 DMRQNGXRPCFSPQ-UHFFFAOYSA-N 462.585 4.288 30 50 JIEA CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@@H](CCCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21)NC5=O 2332926216 WSUGGLXIPUHOSG-AKPGOURPSA-N 478.633 4.015 30 50 JIEA C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)NC1=S 1153276 BZBSIBJFEJPDJV-FMIVXFBMSA-N 451.729 4.175 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 9010546 QYTMMVQHHATTII-YKATVRGKSA-N 463.486 4.038 30 50 JIEA CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(OC(F)(F)F)cc3)c3ccccc32)CC1 12413127 QGCGZQYDZPQBRA-HFTWOUSFSA-N 475.467 4.285 30 50 JIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Br)c1 19884179 KMUSSIPBWVHKNK-LJQANCHMSA-N 461.331 4.118 30 50 JIEA COc1ccc(Br)cc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 1107186 LJEOYORKUIBZCG-BTYIYWSLSA-N 476.367 4.148 30 50 JIEA biogenic,in-vitro CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O 20064610 ORHOFHXBYLLTOQ-VWLOTQADSA-N 496.604 4.274 30 50 JIEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)C1=O 11789646 UVQCYFWBNLFWAQ-XMMPIXPASA-N 455.990 4.219 30 50 JIEA Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc3c(cc2Br)OCO3)cc1 16426516 BCTCEEIIDVGXRT-ZBFHGGJFSA-N 454.320 4.491 30 50 JIEA C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c2C#N)C1 245235085 HNWRVDJSBDGEIL-OSICRVKESA-N 457.555 4.308 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCc3nc4ccc(F)cc4[nH]3)C[C@H]1C)C2=O 888089750 DWMHXKYNAPNMBR-XELLLNAOSA-N 499.926 4.012 30 50 JIEA COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 714671 VXJDGLMTKGJNAL-QFIPXVFZSA-N 480.536 4.433 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1 996602 WMXRZNSWULNXON-FQEVSTJZSA-N 453.457 4.305 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 2775248 LQGCXFWAVHMGTA-LVXARBLLSA-N 460.574 4.304 30 50 JIEA COc1ccc(-c2csc(N3N=C(C)[C@H]([C@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)C3=O)n2)cc1 248005139 HEXCUYZXGUKUMU-CEWLAPEOSA-N 493.976 4.220 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 863373 CHAOEBNJENHQLX-XDHUDOTRSA-N 478.501 4.147 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)nc1C 1155481 PGSQFENQPNHADY-QGZVFWFLSA-N 452.463 4.160 30 50 JIEA COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 1436614 UFWGEQAZCWKLID-LJQANCHMSA-N 453.882 4.202 30 50 JIEA CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Br)cc3)cc2)s1 6166282 YDNGDMLEQXFSSN-VAWYXSNFSA-N 493.408 4.472 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(F)cc1 12342986 FILSFLMBQHTQMG-DTKBVBGUSA-N 453.326 4.473 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccccc1F 101915485 KBIQBJRBQVMMRJ-LDLFBNOTSA-N 463.505 4.182 30 50 JIEA C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc1Br 2063511 RMUZBNDVTJRRQU-GZTJUZNOSA-N 487.375 4.244 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)ccc1OC(C)C 13451537 PQQKQZGGWKDZGR-HSZRJFAPSA-N 484.618 4.144 30 50 JIEA CC(C)(c1ccc(OCCCOC[C@H]2CO2)cc1)c1ccc(OCCCOC[C@@H]2CO2)cc1 25760998 MROZYFGXESLRQQ-WMPKNSHKSA-N 456.579 4.381 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1 239235712 WNVXJFMQFHADDP-OYYNGEPBSA-N 476.367 4.014 30 50 JIEA CN(CCCc1[nH][nH]c(=N)c1C#N)C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1875333505 YESLIRNSQZGIHV-LJQANCHMSA-N 475.984 4.235 30 50 JIEA C=CCSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 2073609 ROXHWDWHSKNCKG-HXUWFJFHSA-N 468.336 4.189 30 50 JIEA biogenic CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 4259501 DSPWNTHWAYIQJD-XIEYBQDHSA-N 452.532 4.397 30 50 JIEA Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 6143605 AHFULPWKTRKSEN-HXUWFJFHSA-N 495.626 4.091 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 8817596 RNSWRWLNBLCIBC-XMMPIXPASA-N 496.991 4.205 30 50 JIEA Cc1ccccc1O[C@@H](C)CNC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1 1875322177 KYCOJXPZSBOLCZ-ZCVHIRLZSA-N 472.611 4.177 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl 9270888 IRYTVPMJEHNCCF-NRFANRHFSA-N 460.933 4.408 30 50 JIEA C=CCn1c(CCNC(=O)c2ccccc2F)nnc1S[C@@H](CC)C(=O)Nc1ccccc1 9302507 XLOSAJUTTHIZBX-FQEVSTJZSA-N 467.570 4.085 30 50 JIEA CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 1772820202 UKCDPEQADUKCDH-CDSYULNNSA-N 454.607 4.142 30 50 JIEA C=C(C)Cn1c(SCC(=O)N(CCC)CCC)nc2ccc(I)cc2c1=O 2233659 FGGPFENEUJNXPY-UHFFFAOYSA-N 499.418 4.318 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2)c(Br)c1)[C@@H]1C[C@@H]31 239135369 LDUMHHQYGHDMDV-CXWWUJLYSA-N 477.358 4.415 30 50 JIEA COc1cc(/C=N/c2ccccc2/N=C/c2cc(OC)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1 3122184 VRXGZGSNOZUQEW-ASIDMNOUSA-N 466.406 4.433 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1 8415751 HGSLOEDUNASESU-FTBPSBKWSA-N 489.568 4.409 30 50 JIEA CCCCCCCC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 100229599 FSFAUGZXBGIJDJ-QHCPKHFHSA-N 452.551 4.455 30 50 JIEA COc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2)cc1 1429449 KZBIOCFCOWDVSS-HNNXBMFYSA-N 450.568 4.072 30 50 JIEA COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ocnc5C#N)CC4)ncnc32)cc1 2050025047 PXCLANKQHQFLSO-UHFFFAOYSA-N 477.528 4.282 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)o1 1163124 MHMFRSNHIJZDDK-KRWDZBQOSA-N 455.292 4.051 30 50 JIEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@@H]3c3cccc([N+](=O)[O-])c3)oc12 6460037 KGSBBCLDECLNNG-GOSISDBHSA-N 492.469 4.292 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 24303494 VYPCIPLSAWMFJK-QFIPXVFZSA-N 454.954 4.353 30 50 JIEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2cc(OC)ccc2n(CC(C)C)c1=O 217912852 VDVDWMIPHRORQV-FQEVSTJZSA-N 489.524 4.204 30 50 JIEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2cccnc2)cc1 16266374 LKWFPTFNIVBNQD-SFHVURJKSA-N 450.520 4.238 30 50 JIEA COc1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 16677685 NVZLLDRIIHYVIL-QFIPXVFZSA-N 489.553 4.236 30 50 JIEA CCCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 217807536 RRATYUCMMNGJMX-VWLOTQADSA-N 479.577 4.295 30 50 JIEA biogenic C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC 2972872 QNHROZMDABMMKY-OVCLIPMQSA-N 491.725 4.342 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccs1 8416225 YLONCNDOFMSZHY-VXWZWFMZSA-N 495.597 4.471 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Br)cc2)cc1 9085839 NQWGDAHPDVWZLN-LJQANCHMSA-N 460.324 4.073 30 50 JIEA C=C(Cl)Cn1c(=O)c(CNCc2cn3cc(C)sc3n2)cc2cc(OC)c(OC)cc21 11784723 FNGKBAHTYUFMKK-UHFFFAOYSA-N 458.971 4.079 30 50 JIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)c1OC 218124907 SMCJGINDTRCLOE-SXOHWRJOSA-N 472.449 4.490 30 50 JIEA biogenic CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1 2531855 FJCVFBMIDKVAAL-MFKUBSTISA-N 488.949 4.279 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 2776296 XOWDFFQTDPDREH-HXUWFJFHSA-N 462.930 4.432 30 50 JIEA COc1ccc(C(=O)N2CCCCC2)cc1N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 218605899 GCTDKPSBMHAQFP-UHFFFAOYSA-N 474.586 4.161 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC 1117742 IBPVCWJVMXAUCP-WMZHIEFXSA-N 451.519 4.160 30 50 JIEA C=CCn1c(SCC2=C(C(=O)OCC)[C@H](c3cc(C)ccc3C)NC(=O)N2)nnc1-c1ccco1 1422898 GSPIHNQLZQPHTI-NRFANRHFSA-N 493.589 4.304 30 50 JIEA CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 2964485 JJWCACSHBRFCRK-RUZDIDTESA-N 461.514 4.202 30 50 JIEA O=C1N/C(=N\Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)S/C1=C/c1ccc2c(c1)OCO2 25573457 URZHLYXXGMKVSW-REZTVBANSA-N 467.488 4.034 30 50 JIEA N=c1c(S(=O)(=O)c2ccc(Cl)cc2)c2[nH]c3ccccc3nc-2n1N=Cc1ccccc1O 334158161 UWWNRWMDAFPUTN-UHFFFAOYSA-N 477.933 4.023 30 50 JIEA C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 723852 PBJJBIGRXRBOPS-INIZCTEOSA-N 483.659 4.228 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 17146297 LNWMYCJBCBIXFX-HXUWFJFHSA-N 457.914 4.168 30 50 JIEA CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 20254706 YEJNUOFKUFWJHR-UHFFFAOYSA-N 474.351 4.346 30 50 JIEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 105214841 NHNMNQFKYPSBCO-CPPWRTKFSA-N 470.279 4.148 30 50 JIEA C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC(=O)Nc3c(F)cccc32)c1 1875345972 OOMVCXCWUORILS-UHFFFAOYSA-N 499.951 4.459 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9236797 VZVXWPVKRFMIJU-HXUWFJFHSA-N 466.515 4.342 30 50 JIEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12243668 OQPWVVRDLUICJO-VNZAXJPBSA-N 487.600 4.059 30 50 JIEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C)cc2)c1C 20193214 SUGMBLPFFUXWGD-DEOSSOPVSA-N 495.620 4.427 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 19732784 ISLGMHVLZDLJLJ-CRICUBBOSA-N 463.530 4.247 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 19938374 VNOKSFJNAYUJFX-AREMUKBSSA-N 486.568 4.414 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 24116201 ZLXRNFHOEWDEKT-RUZDIDTESA-N 476.573 4.265 30 50 JIEA CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)N3CCCCC3)o2)cc1 1857799852 ICJARCQZUXILQH-HSZRJFAPSA-N 479.606 4.103 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 9993288 JEDBKUVQIXKJPX-JOCHJYFZSA-N 455.482 4.448 30 50 JIEA C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2c(C(C)=O)c(O)c3c(C)cc(=O)oc3c21 218033553 SGQOEECGSUJWPV-INIZCTEOSA-N 464.470 4.414 30 50 JIEA biogenic CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2[C@@H]2CC=CCC2)CC1 226620303 QTYXMLOSGOBYNH-HRFSGMKKSA-N 462.638 4.061 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21 245254779 BZBVXZLIDJHKLY-AALWMKDKSA-N 455.464 4.211 30 50 JIEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S 2695433 BAHOFDXDEHUPIZ-HNENSFHCSA-N 469.975 4.083 30 50 JIEA CCOC(=O)N1C/C(=C\c2ccc(OC)cc2OC)C(=O)/C(=C/c2ccc(OC)cc2OC)C1 4547545 XRJBWITXHGBNQF-AYKLPDECSA-N 467.518 4.229 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 13553061 IATAPRNHFQIQQT-RUZDIDTESA-N 492.616 4.212 30 50 JIEA COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1 20109979 BBRXKEVIJRFXNT-UHFFFAOYSA-N 493.581 4.472 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1cccs1 35354285 ZHCDGUOGPNXPGI-UQIDSAAFSA-N 455.532 4.055 30 50 JIEA COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cccc([N+](=O)[O-])c4C)C3=O)n2)cc1 100527741 VMYYTMOPLLZVOU-LYBHJNIJSA-N 450.480 4.226 30 50 JIEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OCC)cc1 2531875 GNLGTJIZHWKUPO-YZSQISJMSA-N 482.558 4.324 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 2758051 DNGMMOAWZDQUNA-RXFWQSSRSA-N 477.557 4.255 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1cccs1 8743911 MWOSNNQGWCCDQX-IBGZPJMESA-N 481.401 4.356 30 50 JIEA COc1cc(C=O)ccc1OC(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1 9491216 AZGQJZDHRTUXDQ-UHFFFAOYSA-N 454.280 4.267 30 50 JIEA C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9704869 KWCOGCBDYHHWSV-OAQYLSRUSA-N 474.590 4.120 30 50 JIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(OC)cc2OC)n1C 14964463 MBYNZCFQIAYHFB-IBGZPJMESA-N 472.998 4.391 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1 19830806 AIHMNLIECKGMTH-CJFMBICVSA-N 462.546 4.032 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1O 253413043 SVRNUBBECWUDMN-RDPJMFKYSA-N 458.422 4.187 30 50 JIEA biogenic C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 8400934 NSHFWMABJUREJN-HSZRJFAPSA-N 477.634 4.308 30 50 JIEA C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 12379121 BKMOTKBGWOITRT-UHFFFAOYSA-N 484.025 4.137 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20263366 SVAVHQQANHLIOX-OAQYLSRUSA-N 458.580 4.076 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3[C@]2(C#N)C(N)=O)cc1OC 248133293 LTRMVIJAKVNGSJ-OSSDZZHWSA-N 497.526 4.089 30 50 JIEA COCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)c(Cl)c1 1875347306 SXECBXAZVMEQQG-XMSQKQJNSA-N 460.361 4.060 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 858182 UUXMNFSFVOLQIG-QHCPKHFHSA-N 458.470 4.424 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C 35898384 OKMKYMQOSYTWSJ-WDQPAMAPSA-N 469.578 4.429 30 50 JIEA C=CCSc1nnc2c(n1)O[C@H](c1cc(OCC)c(O)c([N+](=O)[O-])c1)Nc1ccccc1-2 15016316 ZDBAFUIZTULTSK-LJQANCHMSA-N 453.480 4.332 30 50 JIEA COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccc(F)cc4)c(N)c23)cc1OC 20029033 WGUNQKKURQHRGB-UHFFFAOYSA-N 463.494 4.408 30 50 JIEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1 20167062 HUKKBBFBNATZRN-HXUWFJFHSA-N 457.368 4.206 30 50 JIEA C#Cc1ccc(C[C@@H]2NC(=O)N(c3ccc(OC)c(OCc4ccc5ccccc5n4)c3)C2=O)cc1 2325873291 BWJVVVBFVVPZGV-VWLOTQADSA-N 477.520 4.471 30 50 JIEA C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccc1O 9041696 VGGSCTDADREKAJ-UHFFFAOYSA-N 450.549 4.086 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 688614 YGWWQVLNSWVGLO-FQEVSTJZSA-N 467.367 4.482 30 50 JIEA C=C(Cl)COc1cc(CN(C(=O)c2cn(C)c3ccccc3c2=O)C2CC2)ccc1OC 12456034 NACDMJHBVBEKNF-UHFFFAOYSA-N 452.938 4.483 30 50 JIEA C=CCn1c(SCC(=O)Nc2nncs2)nnc1[C@H](C)Oc1cc(C)ccc1Cl 20357264 UPOVPFCSDAJUCF-LBPRGKRZSA-N 450.977 4.148 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccccc1F 101915480 KBIQBJRBQVMMRJ-VSUDMRMVSA-N 463.505 4.182 30 50 JIEA COc1ccc(OC)c([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 2955820 JEIQFWQHWBHKJE-RUZDIDTESA-N 463.530 4.294 30 50 JIEA CC(C)C[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257173867 ZPRGIUGLNRKULE-HFGDDQSWSA-N 474.642 4.298 30 50 JIEA Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2cnccn2)C(=O)N1CCc1cccs1 1776002123 RUVWSUKCUPMFIR-WIINIFQMSA-N 465.604 4.358 30 50 JIEA C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 1120537 YQIMBMIEBAXFKA-UHFFFAOYSA-N 489.523 4.452 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1 2057154 HDTOQEHJWXYXJS-IBGZPJMESA-N 495.357 4.085 30 50 JIEA CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O 13796725 PKMVDYSKPDHRLR-KOSHJBKYSA-N 465.619 4.405 30 50 JIEA in-vitro CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cnn(C)c2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 18007140 KLQAQTLSSPJMPT-FQRUVTKNSA-N 467.573 4.432 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccn1 20193073 MYCKUBMUPWBAIU-JOCHJYFZSA-N 463.534 4.147 30 50 JIEA COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1OC(C)C 20549887 UIYGATIJWNRTNH-KEBDBYFISA-N 461.765 4.211 30 50 JIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1ccc(Cl)c(F)c1 170619469 GMLCXGKVBBSRLL-IERDGZPVSA-N 465.930 4.170 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)cc1 4787348 ZBMVFYOOFTYJSJ-DPQOWFAMSA-N 489.568 4.230 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 19732780 ISLGMHVLZDLJLJ-SSOJOUAXSA-N 463.530 4.247 30 50 JIEA COc1ccc(-c2csc(-n3nc(C)c([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3O)n2)cc1 100555135 NXLQOMUXTQZJLR-WIYYLYMNSA-N 493.976 4.429 30 50 JIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 20258955 VSLPOVXEKZCGAA-HUUCEWRRSA-N 456.882 4.270 30 50 JIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C 252680025 USPHPIZIHYRRDU-NXCWKRRVSA-N 497.680 4.312 30 50 JIEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1 1090844 BJTCMHUUFFWMBQ-RGVLZGJSSA-N 464.297 4.238 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2788533 VNRNSLHGKLQQCG-CJAUYULYSA-N 492.528 4.155 30 50 JIEA CCCOc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 20193061 LEIUNCQYMWDTAG-FQEVSTJZSA-N 457.596 4.079 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 20562250 FYKDCUNGPXEVAM-BVZFJXPGSA-N 462.546 4.001 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc(Br)ccc1O 95326472 MMOYQJAGQWNGCT-UHFFFAOYSA-N 489.351 4.059 30 50 JIEA O=C(Nc1ccc([N+](=O)[O-])cc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100812055 ZTKNBVSDBLGSFE-UHFFFAOYSA-N 450.160 4.342 30 50 JIEA CCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 253533811 NKPJKKKVDRKVPY-GTGXSGRTSA-N 472.622 4.079 30 50 JIEA Cc1coc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2C#N)n1 1125839 LXBLSJOERWUWLE-UHFFFAOYSA-N 462.409 4.395 30 50 JIEA Fc1c(F)c(N2CCOCC2)c(F)c(F)c1-c1c(F)c(F)c(N2CCOCC2)c(F)c1F 2896437 RRGLILUUHSFBHD-UHFFFAOYSA-N 468.344 4.140 30 50 JIEA C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2Cc1ccc(OC)cc1 16448881 IQOYLIMXDGPZDW-LJAQVGFWSA-N 478.504 4.234 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 22146114 AQNCEQPPKYTFNY-HXUWFJFHSA-N 466.881 4.113 30 50 JIEA O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccccc1 216121077 HFFCHBZZBJLUAH-PSDYNGCUSA-N 489.953 4.205 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@@]43C)[C@H]1CC[C@H]2O 257198798 IMDXPIWXMDFASW-JSUFWDEDSA-N 451.611 4.394 30 50 JIEA biogenic CCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 9761203 DWLAWRWIMSKZHB-LJQANCHMSA-N 468.351 4.188 30 50 JIEA O=C(C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O)Nc1ccccc1 16115121 JNNXTFRUBQLLIU-TVYAFPLLSA-N 476.533 4.355 30 50 JIEA CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1OC 20175453 ZCKYBGAIIYLRNE-LPYMAVHISA-N 463.353 4.322 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl 20233110 ATSINHKEQDYUQE-OFAXGOBFSA-N 495.959 4.282 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 100182619 NHNMNQFKYPSBCO-BMBSNXPDSA-N 470.279 4.148 30 50 JIEA N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1 116813617 BWABTWGSXHTHCG-UHFFFAOYSA-N 457.534 4.153 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cnn(-c4ccccc4)c3)CC2)C1=O 12206598 YFWUMVBVKWCKLB-PMERELPUSA-N 495.627 4.031 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C 13080556 SBLFZSKPQIBACC-RUZDIDTESA-N 479.621 4.380 30 50 JIEA COc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCc3ccc4c(c3)OCO4)C2=O)cc1 95528650 GUAHAWQSIJDQEZ-HSZRJFAPSA-N 489.553 4.267 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2771896 CWZULQLLZLCKJR-NTKDMRAZSA-N 495.597 4.476 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)c(C)c1 22275840 AQBCFWHCVXSKMH-HSZRJFAPSA-N 454.542 4.453 30 50 JIEA C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/C3CCCCC3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 253504315 YLGZIVFTZIXXIM-SDMGKWEOSA-N 485.665 4.103 30 50 JIEA biogenic C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CCN(C(=O)COc1ccccc1Cl)CC2 299756746 GEQXDPBXAWQOJV-FTJBHMTQSA-N 495.019 4.431 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 2806162 GCFOURIFOINHHZ-VIZZQPHQSA-N 478.010 4.249 30 50 JIEA CCc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(C)\C=C\c2ccc(OC)cc2)NC1=O 9763066 KFOAJUQQGCIRSV-XBYKZUJBSA-N 450.564 4.263 30 50 JIEA Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccco1 245238054 DVZRMSGKLFQKGV-VSKRKVRLSA-N 459.527 4.451 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 666691 ARCLUNYZOVWKEC-BVZFJXPGSA-N 463.530 4.247 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)ccc1O 13427534 AWEHYQAQGNDBBJ-XMMPIXPASA-N 482.577 4.028 30 50 JIEA CC(C)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 252679402 LVVRSDDTONALDH-WRHHZNFSSA-N 474.642 4.298 30 50 JIEA biogenic C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 8682767 NATZYCWODNPARP-UHFFFAOYSA-N 477.634 4.101 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 12382754 DKNGDGRTUYBKMW-HSZRJFAPSA-N 484.980 4.038 30 50 JIEA C=CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1cc(Br)ccc1O 2856005 RNHLVFJWJYWNFA-UHFFFAOYSA-N 466.386 4.095 30 50 JIEA CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)C2CC2)(C(F)(F)F)C(=O)N1CCc1ccccc1 2868784 QDWSBESCIUXDBF-DEOSSOPVSA-N 456.464 4.056 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C 8914980 FIGLIZWKDGRPHW-HNNXBMFYSA-N 458.492 4.222 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC 33834420 WEZMTGIXTGJHGJ-HAXBPVGVSA-N 485.577 4.049 30 50 JIEA CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 245253573 IAZXMSVNABHZKQ-UHFFFAOYSA-N 485.496 4.188 30 50 JIEA CC(=O)OCC(=O)[C@@]1(OC(C)=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 257355496 AYGZZJMRANGNDZ-HOCYDNCQSA-N 460.542 4.067 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1ccc(C)s1 4787415 RFRSVAWKJHIDGS-KLGSUFROSA-N 495.597 4.422 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O 4789027 XVPRMBMIFSKYIR-NFKSOIJDSA-N 497.588 4.280 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(OC)c2)nc1C 8779285 RZNHXAJGWHNWMG-MRXNPFEDSA-N 470.528 4.091 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 4067002 AIDYNDZWFRGOAV-SFHVURJKSA-N 464.356 4.330 30 50 JIEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cc(F)cc(C(F)(F)F)c1)C2 14532832 UTZLRJJYGQGDNL-GOSISDBHSA-N 450.480 4.110 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19720111 OJSNTWZVPSPGIE-MWTRTKDXSA-N 463.530 4.119 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 35239460 JWAITRIPKWQICF-LIUKBUMOSA-N 496.387 4.186 30 50 JIEA C=CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(Cl)ccc1N1C[C@H](C)[C@@H](O)[C@H](C)C1 1875343215 UMQJYLHNVRDELX-PFWHTEFJSA-N 474.026 4.042 30 50 JIEA C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 2862036 DXMIBCPCIIOYCM-UHFFFAOYSA-N 485.997 4.347 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl 20233101 ATSINHKEQDYUQE-YFXJRYMSSA-N 495.959 4.282 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 22802062 AOWBHZJUIRFFFH-SANMLTNESA-N 491.632 4.081 30 50 JIEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1O 13568573 ACMVBPFOOJDKRK-VQIMIIECSA-N 451.519 4.201 30 50 JIEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccccc1Cl 252327534 ORYFZRPEIWTRLT-YCLPVORFSA-N 462.933 4.315 30 50 JIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc1 263586321 SOXJPDUDLJZZHC-UZQMFHLOSA-N 458.470 4.308 30 50 JIEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC 19770471 ZJMWHZDWWFIUEO-BCHFMIIMSA-N 477.557 4.255 30 50 JIEA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3cccc(C#N)c3)C[C@@H]21 1940194788 QZSULRFTUAWDMY-XZOQPEGZSA-N 469.541 4.095 30 50 JIEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1 27019958 LAIANBRHVWSHKC-QJOMJCCJSA-N 472.570 4.407 30 50 JIEA Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccccn3)C3=C2C(=O)CC(C)(C)C3)cc1 2394994 UZVQFBDJTCSZEZ-DEOSSOPVSA-N 471.479 4.107 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1C 8837438 RSNGLJSFWQNXOY-HSZRJFAPSA-N 474.513 4.194 30 50 JIEA 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-])cc2Br)o1 239254643 YOLRTDIEYOGEPB-WFZKYBPWSA-N 482.290 4.004 30 50 JIEA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)C1=O 861211541 DXEZYFXLGUEFMF-GDLZYMKVSA-N 474.520 4.040 30 50 JIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2cc(OC)cc(OC)c2)n1C 15008269 UWMIKLOOBMHPAH-FQEVSTJZSA-N 472.998 4.391 30 50 JIEA CCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 229941035 FONXOOKAIPWHAR-IDOHFCRVSA-N 455.551 4.040 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 8779207 VDWFEIKQMTWKFS-DEOSSOPVSA-N 499.007 4.428 30 50 JIEA C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)OCC)cc1 12410921 UJKNUJUQTUADDH-TVZLLBDRSA-N 467.547 4.018 30 50 JIEA COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n21 239119520 ISPNBJROTPNAAN-SANMLTNESA-N 468.578 4.294 30 50 JIEA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)C1=O 861211542 DXEZYFXLGUEFMF-LJAQVGFWSA-N 474.520 4.040 30 50 JIEA CN(C)[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N)c1ccc(C(C)(C)C)cc1 1857799978 RTGIUCOFIMEFOT-IBGZPJMESA-N 485.610 4.069 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 2771895 CWZULQLLZLCKJR-DVECYGJZSA-N 495.597 4.476 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 2772088 LMJYLCMJSVLNDM-MHECFPHRSA-N 481.570 4.225 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 6444657 SMVGCUAJBQOBAQ-HXUWFJFHSA-N 463.515 4.203 30 50 JIEA C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCN(C)C3 19789560 OVCHYLIORZMCNL-UHFFFAOYSA-N 490.448 4.369 30 50 JIEA O=C(C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@H]6[C@@H]54)c1ccc(Cl)cc1 245240183 MSYMCKLPOMNBQJ-KYMOMVGWSA-N 488.007 4.144 30 50 JIEA COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 1128895 JOQZYBHHZKEYPM-HHHXNRCGSA-N 488.584 4.101 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(C)cc2c1=O 2192576 NQQNBVOUVCPSCY-QFIPXVFZSA-N 453.560 4.366 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2996706 GXOZPVXJDFWSAW-AVRWGWEMSA-N 492.528 4.155 30 50 JIEA C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1 16116160 GFHBSOUEJILPIL-DEOSSOPVSA-N 474.586 4.460 30 50 JIEA COc1cc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)ccc1O 4619464 XKSICAAWWRMEKW-OAQYLSRUSA-N 484.350 4.165 30 50 JIEA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 14985681 PREVSEQKHSABLO-GDLZYMKVSA-N 498.671 4.138 30 50 JIEA COC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCCc3ccccc3)C2=O)cc1 105393732 MTLGHEYJSUKILD-HSZRJFAPSA-N 487.581 4.358 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(Br)c2)o1 2769389 AVCZLEGZCSXEAH-FQEVSTJZSA-N 488.334 4.475 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 11847607 JETLWVKSVWTZGC-GCKAQTDUSA-N 491.968 4.009 30 50 JIEA COC(=O)c1ccc(COc2ccc3ccccc3c2/C=N/n2c(S)nnc2C(F)F)o1 2792101 IOTLJMRAGPAMLU-YSURURNPSA-N 458.446 4.498 30 50 JIEA C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC)C2=O)cc1OCC 9295928 QYGUABFMFYJWCA-UVTDQMKNSA-N 459.305 4.311 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Br)cc1 9379931 FFTMJNUBEXLGCK-FQEVSTJZSA-N 474.351 4.381 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1 20065126 LFIVUKPBKPNOGH-DEOSSOPVSA-N 465.594 4.345 30 50 JIEA COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 1772492326 ZEAOYOHJIHRWSU-SOUCNUDRSA-N 484.637 4.013 30 50 JIEA C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2sc3c(c2c1=O)CCC3 628463 RFICNZUXROUWOI-UHFFFAOYSA-N 471.604 4.229 30 50 JIEA COc1ccccc1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CCC2 8413164 KUWJJAQICTVQBH-NRFANRHFSA-N 468.351 4.459 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccco2)cc1 9302106 BPUQCDUNUUGUDN-GOSISDBHSA-N 482.514 4.403 30 50 JIEA CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C 85550923 WSUGGLXIPUHOSG-QOMLVTEJSA-N 478.633 4.015 30 50 JIEA in-vitro CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC 102190506 UNACBKDVIYEXSL-LJQANCHMSA-N 467.540 4.255 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 257198800 IMDXPIWXMDFASW-NDPSFBHCSA-N 451.611 4.394 30 50 JIEA biogenic COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 263586677 WWNSZLONBJDVRZ-CIQOZVAXSA-N 470.433 4.259 30 50 JIEA biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1 13535213 MLZKSFRUUTVLBD-RUZDIDTESA-N 496.604 4.417 30 50 JIEA NC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 100512265 KNBLXPJBBQFWCA-QUPMIFSKSA-N 466.526 4.128 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@H]1CC[C@@H]2O 257372792 BGGUBFNGVWSMLV-WWVLLPEUSA-N 451.611 4.394 30 50 JIEA Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)Cn1c(COc2ccccc2)nc2ccccc21 1875353238 NIMWWQRITQFFJG-UHFFFAOYSA-N 463.501 4.015 30 50 JIEA COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 2062531 WINMTEVCQMSZNC-RUZDIDTESA-N 493.556 4.303 30 50 JIEA CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cc(OC)c(OC)c(OC)c1 16286402 AWIFJDYMSFFQSY-KRWDZBQOSA-N 471.579 4.108 30 50 JIEA COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 20058006 LJLOULDGCZDEBN-HXOBKFHXSA-N 455.551 4.030 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1O 1117391 VJXVYJOTTBBSGM-UHFFFAOYSA-N 492.342 4.172 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)nc1C 1155480 PGSQFENQPNHADY-KRWDZBQOSA-N 452.463 4.160 30 50 JIEA C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)c(Cl)c(C)c2)CC1=O 334163370 ZJRJKRKSOORHGY-MOPGFXCFSA-N 453.970 4.248 30 50 JIEA N#Cc1cc(NC(=O)CCn2nc(-c3nc(-c4cccc(Cl)c4)no3)ccc2=O)ccc1Cl 1875352381 DSKSUWUZUPSNBF-UHFFFAOYSA-N 481.299 4.168 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(C)o1 4766306 MAPKHNSWXQADAL-MHALITNNSA-N 455.551 4.467 30 50 JIEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 9007621 SLYGDKYYGUYADN-SANMLTNESA-N 492.616 4.330 30 50 JIEA CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 827901 GOAPCOADWUSXKN-OAHLLOKOSA-N 451.114 4.420 30 50 JIEA C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(OCC)c2)SC1=S 2958968 YWOHRJUTNWHYMO-XMHGGMMESA-N 461.586 4.240 30 50 JIEA C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OCC 15821564 WNQAEKWCCRSMRL-GDNBJRDFSA-N 492.837 4.436 30 50 JIEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@@H]3CC[C@]21C 253501600 MFDCFYCYCXICHN-YDPFDRDSSA-N 493.648 4.353 30 50 JIEA C=CCn1c(CNC(=O)c2cccc(N3CCCC3=O)c2)nnc1SCc1cccc(C)c1 12037981 WQVXBTSIHVTFLZ-UHFFFAOYSA-N 461.591 4.122 30 50 JIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2cccc(OC)c2OC)n1C 12278454 IGRYMUNRCUOTHD-SFHVURJKSA-N 472.998 4.391 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC 19770468 ZJMWHZDWWFIUEO-AFMDSPMNSA-N 477.557 4.255 30 50 JIEA Cc1ccc(S(=O)(=O)OC2[C@H]3C=C[C@H]4C(OS(=O)(=O)c5ccc(C)cc5)[C@@H]5C=C[C@H]2[C@H]5[C@@H]34)cc1 257359032 XZCIFUZDKVXONG-PMIBBOHESA-N 498.622 4.015 30 50 JIEA CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191736 NKJPROVRYKGCCC-ASSNKEHSSA-N 465.497 4.408 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2806067 VREVESIORDRRBA-KBMIEXCESA-N 492.528 4.155 30 50 JIEA COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O 6458907 GSWFSOVQZNFZQT-OAQYLSRUSA-N 473.909 4.278 30 50 JIEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(O)cc1 9353896 LWENPNHTBKLVOT-AREMUKBSSA-N 486.568 4.420 30 50 JIEA COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC 1117527 OBTGQUBEVZUKDX-LJQANCHMSA-N 455.488 4.145 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(OC(C)=O)c(OC)c2)cc1 1203345 RKRLRIGHXNJBLZ-AREMUKBSSA-N 491.540 4.340 30 50 JIEA CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191746 JAUPUAFTBVTESZ-WYRIXSBYSA-N 455.458 4.001 30 50 JIEA C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1 2290021 QODDTMJHZWFMAK-FQWPPLDYSA-N 495.000 4.017 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(C)cc1 4787341 ZBMVFYOOFTYJSJ-VVMVZBAXSA-N 489.568 4.230 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Br)cc2)cc1 9085840 NQWGDAHPDVWZLN-IBGZPJMESA-N 460.324 4.073 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 9086270 NKUZMVVSYPJONK-QFIPXVFZSA-N 468.506 4.307 30 50 JIEA C=C(C)CC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1ccc(OC)cc1)C(=O)N2CCCOC 14540714 XWGVFVGSAOACMZ-OAQYLSRUSA-N 457.615 4.075 30 50 JIEA CC[C@H](C(=O)NCCn1nc(C(F)F)cc1C(F)F)n1nc(C(F)(F)F)c2c1CCC2 20607603 HDJSQXWIBSNBQV-LLVKDONJSA-N 455.378 4.230 30 50 JIEA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1 299791487 GAOMIDCGXNSZHX-DEOSSOPVSA-N 478.589 4.162 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8896023 XQKXAFJXIROGAT-OAQYLSRUSA-N 463.446 4.463 30 50 JIEA COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 19880673 PMNNSKHIMNIYRO-QFIPXVFZSA-N 455.551 4.499 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1 35877312 GDALDTMGNWGZOM-LIUKBUMOSA-N 496.000 4.388 30 50 JIEA C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)n(CCc3ccc(O)c(O)c3)c(C)cc2=O)cc1 409414061 MTEFWSRFMHQYEP-QFIPXVFZSA-N 493.556 4.166 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 4125959 REIGEQTWIALLJS-LJQANCHMSA-N 451.479 4.333 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccs2)cc1 8779349 OVHNGVIOPIGFMF-QGZVFWFLSA-N 484.555 4.481 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9302137 SCCLEGVDTUVCBZ-QHCPKHFHSA-N 488.500 4.025 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC 12371257 LTRMVIJAKVNGSJ-GSTLAZBSSA-N 497.526 4.089 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(F)cc1 20295179 IKHLKWMNJFWEDF-QMHKHESXSA-N 452.526 4.069 30 50 JIEA CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)cc1 100820049 SIKNICNVILPVHH-SEYXRHQNSA-N 464.499 4.227 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(-c4nc[nH]n4)c3)C[C@@H]1C)C2=O 888088738 OPOXINYGOQRBNC-FNODVLLQSA-N 480.908 4.061 30 50 JIEA COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OC 1158095 QNTOJSGLMBGURL-UHFFFAOYSA-N 480.298 4.436 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 13535911 HGLIMEMSQHMCBV-QHCPKHFHSA-N 450.579 4.441 30 50 JIEA COc1ccc(F)cc1CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1 19807890 RCDLFTMBOGSYKJ-UHFFFAOYSA-N 455.537 4.318 30 50 JIEA O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1 4282261 BOBQHPNVQOXMOP-DPPKBNIASA-N 485.359 4.380 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccccc1F 20363148 KBIQBJRBQVMMRJ-XFEVJDRUSA-N 463.505 4.182 30 50 JIEA N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)[C@H]2c2ccccc2)CC1 303132161 PMGQSSAOAOLMGO-UHSQPCAPSA-N 478.596 4.387 30 50 JIEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2cccnc2)CC(=O)O3)C1=O 217982869 JWYIDLHOPAETPW-DDJHGGCISA-N 459.454 4.165 30 50 JIEA biogenic COc1cccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc(O)c2C#N)c1 659305 UEZSTICPNIJCOR-UHFFFAOYSA-N 460.437 4.479 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 2190654 FAUPADMROLGKNG-QFIPXVFZSA-N 455.551 4.047 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC 33821877 HYTVOGWAHDOHAJ-LCQQBMRFSA-N 493.563 4.258 30 50 JIEA O=[N+]([O-])c1ccc(Nc2nc(OCC(F)(F)C(F)F)nc(OCC(F)(F)C(F)F)n2)cc1 59821390 ZOBVEBKFGBGRHP-UHFFFAOYSA-N 477.268 4.082 30 50 JIEA COc1ccc(Br)cc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 1107184 LJEOYORKUIBZCG-VFNWGFHPSA-N 476.367 4.148 30 50 JIEA biogenic,in-vitro COc1ccccc1N1CCN(/N=C/c2cc(Br)cc(Br)c2O)CC1 2352835 ASZJQKOMVDBGST-CIAFOILYSA-N 469.177 4.082 30 50 JIEA COc1ccc(OC)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 2955823 JEIQFWQHWBHKJE-VWLOTQADSA-N 463.530 4.294 30 50 JIEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 9436910 FEAWLBZKRWFLIO-QHCPKHFHSA-N 472.453 4.145 30 50 JIEA C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3)c(=O)c2c1 20738281 QFHGVLPOWKWEOB-UHFFFAOYSA-N 495.583 4.006 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 1772492122 YVWODNONGPVXJE-SIJYHRCASA-N 460.615 4.054 30 50 JIEA C#CCCC1(CCC(=O)NC2(c3ccc(Br)cc3)CN(C(=O)OC(C)(C)C)C2)N=N1 2325894609 BZEWQYZFQQMQNG-UHFFFAOYSA-N 475.387 4.367 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 847617 CSBCXDNZYUDIBH-SSOJOUAXSA-N 493.556 4.256 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)cc1 4787337 ZBMVFYOOFTYJSJ-WYRQLCSISA-N 489.568 4.230 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2cc(OC)cc(OC)c2)n1-c1ccc(F)cc1 11839430 LVSFFWQORLTBCC-UHFFFAOYSA-N 476.961 4.241 30 50 JIEA C=CCn1c(SCC(=O)Nc2nncs2)nnc1[C@@H](C)Oc1cc(C)ccc1Cl 20357263 UPOVPFCSDAJUCF-GFCCVEGCSA-N 450.977 4.148 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1 239338802 LGOWIXGICOFMTP-VQUVXCFPSA-N 482.533 4.084 30 50 JIEA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(CC#Cc2ccccc2)CCO3)C1 299756335 HCMNABZNRYGVLK-SANMLTNESA-N 459.634 4.013 30 50 JIEA CCN(CC)c1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c(O)c1 8973968 OQSFPRBOOZKTSI-YDZHTSKRSA-N 457.556 4.067 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(Br)cc2)cc1 17124459 VWAIWMDATYJHTH-IBGZPJMESA-N 458.308 4.201 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CCOC)C3=O)CC2)CC1 20271093 ZDXCZSWNIQZRSN-QDPGVEIFSA-N 483.628 4.320 30 50 JIEA CC1=C(C(=O)c2ccccc2)[C@](NC(=O)C2CC2)(C(F)(F)F)C(=O)N1CCc1ccccc1 2868785 QDWSBESCIUXDBF-XMMPIXPASA-N 456.464 4.056 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8987788 GZJQEKZACJXZFF-QHCPKHFHSA-N 490.516 4.249 30 50 JIEA 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(Br)cc2[N+](=O)[O-])o1 252428618 QMMUBINOZXWFCU-MCNNDOJHSA-N 482.290 4.004 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2cccs2)nc1C 8779268 MEXCEFRKFOVFQW-INIZCTEOSA-N 470.528 4.091 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C 12615834 KCFDZRBCUBDEGJ-RUZDIDTESA-N 496.579 4.079 30 50 JIEA COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1 19854904 KOKJMTIYFPJPSN-OPEKNORGSA-N 450.568 4.058 30 50 JIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)c1 20228856 VKRWMCVDMATJIH-YVEFUNNKSA-N 456.882 4.270 30 50 JIEA CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1O 101683535 DWIHGMPZKRICMO-HFBCXCLPSA-N 460.652 4.245 30 50 JIEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccc(SC)cc1 229877039 RYIKRLYYCPRGED-NRSPTQNISA-N 480.517 4.236 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 8859558 SZRFQEOAMRTGGY-GOSISDBHSA-N 451.460 4.151 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9065153 MVUAKCAIAQGLID-QHCPKHFHSA-N 471.469 4.333 30 50 JIEA COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(I)cc2)cc1 3410529 PKYWRGVLMROZCQ-UHFFFAOYSA-N 472.286 4.329 30 50 JIEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 9008714 SLYGDKYYGUYADN-AREMUKBSSA-N 492.616 4.330 30 50 JIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1ccco1 13124752 JSTXHLNPSSKGOY-HSZRJFAPSA-N 462.550 4.084 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 4125960 REIGEQTWIALLJS-IBGZPJMESA-N 451.479 4.333 30 50 JIEA C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 12379122 OXPRAILQAATTMQ-UHFFFAOYSA-N 497.665 4.478 30 50 JIEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OC)cc1 25761725 KELCXMCANMDWKI-PCLIKHOPSA-N 455.580 4.444 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@H]1CC[C@H]2O 252677933 BGGUBFNGVWSMLV-ZKESZXJYSA-N 451.611 4.394 30 50 JIEA biogenic O=C(C[C@H]1SC(=NS(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 1857796501 RCPVSLMJYLZQQW-HXUWFJFHSA-N 483.546 4.048 30 50 JIEA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c1 8413106 GFBHYLQAXDZRFK-JOCHJYFZSA-N 498.377 4.468 30 50 JIEA COc1ccc(N2C(=O)[C@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 8445426 AXXWTGHVZQAOSV-QFIPXVFZSA-N 452.473 4.148 30 50 JIEA C=CCOc1ccccc1CN1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 19742806 LSQFKIRCYHTSPA-UHFFFAOYSA-N 484.644 4.359 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2868548 IPYMLTPPPDRICG-UUOWRZLLSA-N 461.518 4.195 30 50 JIEA O=C(NCCCCNC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F 8018332 SPALXISLAWNMGA-UHFFFAOYSA-N 476.270 4.018 30 50 JIEA COc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 8413403 STUBBRIEGLKNQW-QFIPXVFZSA-N 498.377 4.468 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc2c(c1)OCO2 239412578 SWPLXVNHYBUZQW-BQNIGPCOSA-N 495.572 4.294 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1168530 KVNHNCWUJAKLRU-PEBXRYMYSA-N 469.559 4.309 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(O)c1 1461054 QJDKWDOJWJASOQ-XFEVJDRUSA-N 467.562 4.271 30 50 JIEA C=CCN1C(=O)/C(=C/c2c(N(C)Cc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 1462032 APURUSGRMNKYSB-RGEXLXHISA-N 462.600 4.027 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 2055388 KOFSTZIMIVABAE-HSZRJFAPSA-N 457.567 4.278 30 50 JIEA COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC 8996215 YYAUBKQOOTVOHL-NRFANRHFSA-N 481.936 4.222 30 50 JIEA C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Br)cn1 20161257 LISUDQGDHHAXAN-UHFFFAOYSA-N 450.387 4.005 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1 9046683 ITWCYXJIFRTWRL-NRFANRHFSA-N 487.394 4.378 30 50 JIEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16731478 WUCAGJNJDKUCEY-JOCHJYFZSA-N 460.461 4.094 30 50 JIEA COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3cccnc3)C5=O)c(=O)c2c1 217983336 FXBZCWOENNYFKH-TYVMICBZSA-N 467.433 4.254 30 50 JIEA biogenic O=S(=O)(C1=C(S(=O)(=O)c2ccccc2)[C@H]2C[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C12CC2)c1ccccc1 257357497 OHXHNNNXXYNWKI-STQNPOTQSA-N 480.607 4.123 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 666688 ARCLUNYZOVWKEC-AVRWGWEMSA-N 463.530 4.247 30 50 JIEA CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)cc1 713911 LAKPVNFAEIZULJ-JOCHJYFZSA-N 477.517 4.338 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 2082124 YXOTVJAUQGBPDI-HXUWFJFHSA-N 494.382 4.101 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 6143966 BHEZNCKIQWEGQF-XMMPIXPASA-N 473.529 4.125 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1 8744104 HNCBVYGLBVDYKT-HSZRJFAPSA-N 463.509 4.478 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 8905111 IATAPRNHFQIQQT-VWLOTQADSA-N 492.616 4.212 30 50 JIEA Cc1ccccc1CN=c1nc(Sc2ccc(C#N)cn2)[nH]c(Sc2ccc(C#N)cn2)n1 1875391172 XXHDJZNVEJYLJA-UHFFFAOYSA-N 468.571 4.050 30 50 JIEA C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 2142132 DWCGVFKVAYYSFG-UNOMPAQXSA-N 485.359 4.445 30 50 JIEA c1cc(C(c2ccc(OC[C@@H]3CO3)cc2)c2ccc(OC[C@H]3CO3)cc2)ccc1OC[C@@H]1CO1 100437173 IGZBSJAMZHNHKE-PFBJBMPXSA-N 460.526 4.200 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19720108 OJSNTWZVPSPGIE-QMHKHESXSA-N 463.530 4.119 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C 35898386 OKMKYMQOSYTWSJ-JMJIWTKESA-N 469.578 4.429 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1 95532329 BVFLEISCLFDYMQ-NRFANRHFSA-N 496.361 4.323 30 50 JIEA COc1ccc(C(=O)C=CNc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC 2049272071 UYEXYTUBAXNPKR-UHFFFAOYSA-N 483.502 4.221 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 858183 UUXMNFSFVOLQIG-HSZRJFAPSA-N 458.470 4.424 30 50 JIEA C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)c3)c2C#N)C1 4529194 HETVTOOYSHCQGK-CQSZACIVSA-N 495.582 4.496 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 16247311 QWBZLWFHGFNLAM-JOCHJYFZSA-N 470.591 4.242 30 50 JIEA CCOc1cccc2c1=NC(=O)[C@@H](/C=N/Nc1nc(-c3ccccc3)c3ccc(Cl)cc3n1)C=2 253431089 ZINKGQHRZODOJL-OVNWTWFZSA-N 469.932 4.003 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC 847635 CPUMYYAIGPYRJW-CRICUBBOSA-N 463.530 4.247 30 50 JIEA C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)cc1OC 2817620 TYSJZWDQFCLRBA-UYRXBGFRSA-N 465.502 4.154 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccc1 8415738 MDNDEDVMBYDYLX-FTBPSBKWSA-N 489.568 4.409 30 50 JIEA Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)o2)c([N+](=O)[O-])c1 22258545 VFOGSBHKKKDPQJ-FINLKQIMSA-N 477.502 4.114 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)c([N+](=O)[O-])c1 4763972 PBIHWTVEZMXLCL-PRPYNDMISA-N 482.533 4.002 30 50 JIEA COc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCc3ccc4c(c3)OCO4)C2=O)cc1 8407719 GUAHAWQSIJDQEZ-QHCPKHFHSA-N 489.553 4.267 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)cc1 239425799 VGRIELWVEQPBKX-YIILKADPSA-N 457.954 4.439 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 245241870 SEDIYFLCPNQLEM-QVJSAIJNSA-N 463.530 4.166 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2ccncc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@H]21 247708935 HGRMLWFJJBKCES-NZCWTCFWSA-N 472.907 4.120 30 50 JIEA C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C1=O 1127349 GZOLZRONFBYAAT-CXUHLZMHSA-N 470.341 4.012 30 50 JIEA CN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1 8983416 SHWATOGGQGPODD-JUDSMDKYSA-N 462.281 4.289 30 50 JIEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C1=O 16156268 AHLDOBLZQSXJLL-LICLKQGHSA-N 462.312 4.368 30 50 JIEA CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2cc(OC)c(NC(C)=O)cc2OC)cc1 100427727 CSVUCNYNFSTCOI-WEMUOSSPSA-N 454.527 4.000 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCCC3 628152 QRODYTLUJKJMIU-UHFFFAOYSA-N 469.588 4.040 30 50 JIEA CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9070024 VXJPSWPOXZLCIY-NRFANRHFSA-N 451.548 4.402 30 50 JIEA Cc1sc2nc(CN3CCN(C(=O)N[C@@H](CCCC#N)c4ccccc4)CC3)nc(O)c2c1C 1875334536 TXODTLCBXPSAEK-FQEVSTJZSA-N 478.622 4.276 30 50 JIEA COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 1201258 AZJIXGPQLQPNHX-AOMKIAJQSA-N 485.577 4.039 30 50 JIEA biogenic Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 20193011 LPHVEALHPLCLEC-HXUWFJFHSA-N 492.557 4.167 30 50 JIEA Cc1ccc(-c2ccc(C#N)s2)cc1NC(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1 2325719619 XDSNDYXIMICPRR-UHFFFAOYSA-N 473.602 4.305 30 50 JIEA Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 8014887 FQUIFMDFGKPAFI-UHFFFAOYSA-N 488.289 4.045 30 50 JIEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 8871741 TYSCPNXKEZTGJM-FQEVSTJZSA-N 479.335 4.043 30 50 JIEA CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccc(Cl)c(Cl)c1 9762518 UUQGONYHIKSITM-ATXJHCGVSA-N 496.372 4.367 30 50 JIEA CN1CCN(C(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)CC1 16393308 KFDWMOIAUBVCGZ-UHFFFAOYSA-N 454.905 4.159 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2cc(O)ccc2OC)cc1 230141570 BLVFWQTUMIZZKV-FQEVSTJZSA-N 494.525 4.160 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2ccncc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21 247708933 HGRMLWFJJBKCES-KWNHSTDBSA-N 472.907 4.120 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC(C)=O)cc1 1427475 FVFZCKYBBCRODP-IQGLISFBSA-N 461.514 4.155 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C 9993574 RVUSCVIZHAPWST-RUZDIDTESA-N 478.589 4.003 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1Cl 22146161 WICQMCYQDPPHMP-HXUWFJFHSA-N 472.881 4.472 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4762050 RVQLZXLEQJXUMT-JFJYTDJESA-N 469.578 4.430 30 50 JIEA CCCC[C@@]1(OC)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1 257355546 BDQNEBSANDOFDZ-WFJLUAAKSA-N 456.579 4.318 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 863370 CHAOEBNJENHQLX-MZNJEOGPSA-N 478.501 4.147 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 2838221 KUPOBDKHGOAVAZ-UHFFFAOYSA-N 477.586 4.053 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccn2)nc2sc3c(c2c1=O)CC(C)(C)SC3 9065376 XZQBUYFVJZDTPT-UHFFFAOYSA-N 458.634 4.338 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 9122142 FVEQZAIADCHIGG-HXUWFJFHSA-N 463.361 4.450 30 50 JIEA CC(C)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 118918811 FFOFTYSLCWUXBX-CWOMJUSXSA-N 487.637 4.436 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3cccc(Cl)c3F)CC2)C1=O 11782679 VOUZZBMLNUFVRM-HHHXNRCGSA-N 495.982 4.278 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C 24081381 HBBIEDYWTFEXDZ-JOCHJYFZSA-N 499.405 4.462 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@H]2O 253533141 BGGUBFNGVWSMLV-YQYFVZSGSA-N 451.611 4.394 30 50 JIEA biogenic N#Cc1ccccc1N1CCN(C(=O)[C@H]2CCC(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)CC1 303132153 PMGQSSAOAOLMGO-LITSAYRRSA-N 478.596 4.387 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 6143919 DWZPACBLCPFHCO-INIZCTEOSA-N 456.867 4.191 30 50 JIEA O=C(COc1ccccc1/C=C1\S/C(=N\c2ccc([N+](=O)[O-])cc2)NC1=O)NCc1ccccc1 13915138 QSXKHKPIDBNKPE-HMAPJEAMSA-N 488.525 4.182 30 50 JIEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 17138339 LYVKLQHOKAEWGG-RUZDIDTESA-N 471.557 4.109 30 50 JIEA CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 138184744 UKCDPEQADUKCDH-ZPAYVRIGSA-N 454.607 4.142 30 50 JIEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 8996663 UNPFLTVBFDBGLC-HSZRJFAPSA-N 474.513 4.276 30 50 JIEA CC(C)C(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 3142245 JMJANMXPYQXATI-CQSZACIVSA-N 453.848 4.253 30 50 JIEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 8695569 CPIQNLNUISDYGU-PDGQHHTCSA-N 486.502 4.164 30 50 JIEA CO/N=C(\C)[C@]12ON=C(C(=O)OC)[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253502334 HMAGMEFQRZUDPW-PJUSAUBMSA-N 486.609 4.427 30 50 JIEA biogenic O=C1CSC(=S)N1/N=C/c1ccc(OCCOc2ccc(Br)cc2)cc1 2958391 XMICBFGMPYKGDS-RGVLZGJSSA-N 451.367 4.101 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9008517 ZGPCDOMDNMWWLC-HXUWFJFHSA-N 481.530 4.045 30 50 JIEA Cc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccc(F)cc1 15857615 CLHUMFVVQXQMPS-WMPMWDHYSA-N 463.538 4.184 30 50 JIEA CCOC(=O)c1sc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)c(C#N)c1C 2792173 AQQWHWVGULPXRF-UHFFFAOYSA-N 455.393 4.275 30 50 JIEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 8915574 YMJMMMPIWJFXET-UBXANZILSA-N 485.392 4.271 30 50 JIEA Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)c2)cc1 16115072 LBADFWVDKNSSOU-PSZYXBCASA-N 486.553 4.165 30 50 JIEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 17138338 LYVKLQHOKAEWGG-VWLOTQADSA-N 471.557 4.109 30 50 JIEA C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/C3CCCCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253504308 YLGZIVFTZIXXIM-MHJHXFEDSA-N 485.665 4.103 30 50 JIEA biogenic C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1 677265 BAPFWGMFGPPTQS-UHFFFAOYSA-N 499.814 4.483 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 4764436 JETLWVKSVWTZGC-CCMJGWDWSA-N 491.968 4.009 30 50 JIEA C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 6496964 HLEZPOJBZJTJMQ-IPUMUQQTSA-N 497.642 4.116 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1 19830805 AIHMNLIECKGMTH-CPJSRVTESA-N 462.546 4.032 30 50 JIEA CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 253533329 HXJDIWPGVZIJFH-VLXBCTRJSA-N 474.642 4.298 30 50 JIEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1 2727175 AUHXITGJGPKVRN-UZUQRXQVSA-N 453.560 4.308 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1C 24081330 UGHBXQJESUAXCJ-DEOSSOPVSA-N 466.578 4.322 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1OC 15023191 BTWIUJSVDQBTAW-YIPGRGJBSA-N 497.526 4.089 30 50 JIEA N#Cc1ccc(-c2cc(N3CCN(c4ccc([N+](=O)[O-])c(OCc5ccccc5)n4)CC3)n[nH]2)cc1 1875326053 YSTWTGMIKAKKGL-UHFFFAOYSA-N 481.516 4.157 30 50 JIEA O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 8384760 XGBBQGMTMBAMPC-LBPRGKRZSA-N 469.241 4.338 30 50 JIEA COc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 253416122 SETQXSDBGAMVGR-FJFGRKSMSA-N 466.607 4.352 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC 2757928 FFUOLGDJGOYUEQ-BCHFMIIMSA-N 477.557 4.255 30 50 JIEA C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1c(C)nn(C(C)C)c1C)CC2 12100333 GXUKLFDIWFBPDL-SXOMAYOGSA-N 480.653 4.003 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc3c(c2c1=O)CCCC3 12379107 FDPAUFVIDNBCLN-UHFFFAOYSA-N 456.549 4.162 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(CC)cc1 20192234 NZKVCJDZCQWMLF-ZAOYMGCJSA-N 471.619 4.158 30 50 JIEA COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O 218110187 OJEVINCSFPLQBQ-TXAUKBGOSA-N 491.496 4.124 30 50 JIEA biogenic C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492167 INPMONBEAXDEKQ-VQFFACKRSA-N 498.664 4.302 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(F)cc1 12320242 DZNITCGRXNMZGH-FSJXIACGSA-N 455.526 4.315 30 50 JIEA C=C(C)CN(CC)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 14983212 XOUQQVUGQZJBCN-UHFFFAOYSA-N 464.610 4.173 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1C 24115955 BPURVBSAJPWCHD-VWLOTQADSA-N 478.589 4.489 30 50 JIEA CCOc1ccc(NC(=O)CN2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)cc1 1857800396 YWLNSXHVGHAABQ-UHFFFAOYSA-N 465.941 4.026 30 50 JIEA CCOc1cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCC(N)=O 32465085 XGJBMBLSZXFJRS-OPVMPGTRSA-N 460.250 4.177 30 50 JIEA Cc1cc(NC(=O)[C@H](OC(=O)[C@@H](/N=C(/O)c2ccccc2)c2ccccc2)c2ccccc2)no1 328592440 JZUMVQOKIBKTSB-BJKOFHAPSA-N 469.497 4.952 30 50 JIEA C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1 2849150 NPTFRMDTWQIGKN-UHFFFAOYSA-N 476.389 4.432 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 8854952 PCGUOESCPVLRLK-OAQYLSRUSA-N 452.463 4.127 30 50 JIEA CCOc1cc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc(OCC)c1OCC 10039075 LFNDFCGYEZIUMU-UHFFFAOYSA-N 451.317 4.123 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19720109 OJSNTWZVPSPGIE-WAIKUNEKSA-N 463.530 4.119 30 50 JIEA CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCN(CC)CC 20057930 LQNQLACNIRCPDP-XMMPIXPASA-N 466.578 4.322 30 50 JIEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2cccc(O)c2)CC(=O)O3)C1=O 253414325 XCTQNBKNUWAIOS-JHHOAVTDSA-N 474.465 4.475 30 50 JIEA biogenic N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1 3925649 OLCWFLWEHWLBTO-HSZRJFAPSA-N 489.626 4.165 30 50 JIEA investigational CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C 34509627 LPAUOXUZGSBGDU-STDDISTJSA-N 460.983 4.267 30 50 JIEA investigational COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 100794883 XNLIULHPVGQXPK-PFJLZUMASA-N 481.346 4.178 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1Cl 9375190 GAMRADIUAVFJTQ-FQEVSTJZSA-N 455.898 4.197 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C 19727393 RSRJUAXAGIPFFL-GNSUPJDDSA-N 455.551 4.040 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1 24081319 KRKMAGKRTKKYOL-VWLOTQADSA-N 478.589 4.489 30 50 JIEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccc(Br)cc1 100794887 XNLIULHPVGQXPK-KKLARTMYSA-N 481.346 4.178 30 50 JIEA CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Br)c1 229603155 WXQNBQLVFIUZHG-QIJUGHKUSA-N 471.351 4.229 30 50 JIEA CCCC(=O)O[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@H]2[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F 253534461 ZSPGCTALETZWPV-GJDHYZKVSA-N 472.553 4.377 30 50 JIEA COc1ccc(NC(=O)[C@H]2CCCN2/N=C/c2ccc(OC)c(OCC(C)C)c2)cc1OC 3991146 CHTXYHRDDNHRHV-XYCMHOAJSA-N 455.555 4.184 30 50 JIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(I)cc1 9272954 BBXLOEQZRPHZLQ-QGZVFWFLSA-N 497.716 4.169 30 50 JIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 24081332 XMGYDBGXGBGGLQ-XMMPIXPASA-N 464.562 4.098 30 50 JIEA C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1 8425894 MMVIWWRNYNKHPT-JDCXBEBJSA-N 495.000 4.017 30 50 JIEA CC(=O)Nc1cccc(/C(C)=N/N=C2/N=C(O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)c1 8564911 DFDWXXZTFBZYRT-XIMCHAMWSA-N 457.943 4.479 30 50 JIEA C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 9305366 IIPNDGFLESAIDB-UHFFFAOYSA-N 466.563 4.077 30 50 JIEA O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O)Nc1ccccc1 16115841 IAJJOJTVTWMCTP-QVHMZZSFSA-N 497.920 4.459 30 50 JIEA CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c(C#N)c1C 16393596 KYCZXOXUIYCHND-UHFFFAOYSA-N 461.956 4.274 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccccc1F 20114519 AFAHTXMAKLHMLQ-PPYUERFYSA-N 493.531 4.191 30 50 JIEA N#Cc1ccc(-c2cc(N3CCN(C(=O)c4c[nH]nc4-c4cc5ccccc5o4)CC3)n[nH]2)cc1 1875351531 ZNHLHXWLCVESQU-UHFFFAOYSA-N 463.501 4.047 30 50 JIEA C=C1[C@H]2CC[C@](C)([C@@H]3COc4c(CO)c5c(c(OC)c4[C@H]3O)C(=O)O[C@H]5OC)[C@H]1CCC2(C)C 2332925139 SVIWVZYECXIJLX-RESOCPMLSA-N 472.578 4.454 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1186183 SRLOTLLUBBXQCC-HXUWFJFHSA-N 483.322 4.359 30 50 JIEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731293 WTBCCONNFFJJTK-QHCPKHFHSA-N 454.542 4.317 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1 2082123 YXOTVJAUQGBPDI-FQEVSTJZSA-N 494.382 4.101 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC 2757929 FFUOLGDJGOYUEQ-AFMDSPMNSA-N 477.557 4.255 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1 8744103 HNCBVYGLBVDYKT-QHCPKHFHSA-N 463.509 4.478 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccsc1 16115512 SOSZQTUEAKTWLF-YFXJRYMSSA-N 495.597 4.471 30 50 JIEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 100029095 RXXJUOAGWBWKJN-XHQRYOPUSA-N 494.380 4.211 30 50 JIEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 100799695 VIMOQGBNAKOFEC-NMAJKEABSA-N 451.320 4.169 30 50 JIEA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1 2872472 ZWDQJOOCRLJTPL-UHFFFAOYSA-N 456.549 4.297 30 50 JIEA C[C@H](NC(=O)C1(n2cc([C@@H]3CCCC[C@H]3O)nn2)CCOCC1)c1ccc(-c2cccc(C#N)c2)cc1 2325853379 NZHJRCPMFYRMGR-QOAWAWRESA-N 499.615 4.218 30 50 JIEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 9993279 BEPXUNBFNJBAJV-QFIPXVFZSA-N 471.481 4.066 30 50 JIEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccccc3Cl)CC2)C1=O 14883017 LKPYTLMUTLUZTI-AREMUKBSSA-N 467.972 4.248 30 50 JIEA COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4nccs4)C3=O)n2)cc1 16672252 PPLCXMWREFRCPQ-NCELDCMTSA-N 460.544 4.494 30 50 JIEA CC(C)C[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253534141 ZPRGIUGLNRKULE-VETWTDPESA-N 474.642 4.298 30 50 JIEA biogenic N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)[nH]c1=O 12407567 JLAAJZVOYBBCFR-UHFFFAOYSA-N 492.611 4.183 30 50 JIEA N#Cc1cc(Oc2ccc(NC(=O)N3CCC(Oc4cncc(Cl)n4)CC3)cc2)ccn1 1466756024 ZLGCJSWEBCWKFS-UHFFFAOYSA-N 450.886 4.264 30 50 JIEA COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1 668698 UQAMNPYVMAPHMQ-QRVIBDJDSA-N 492.351 4.006 30 50 JIEA CCOC(=O)/C(=N\Nc1cc(Cl)c(NC(=O)c2ccc(Cl)cc2)cc1OC)C(C)=O 1187327 OHORLBHCBLJEPP-BWAHOGKJSA-N 452.294 4.174 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 4762453 ZGSYPFZGFOECTE-XFEVJDRUSA-N 496.560 4.392 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccnc2)nc1C 702674 KKYRIENAFXQNJP-GOSISDBHSA-N 481.505 4.254 30 50 JIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 1004073 LCRXQEWUDNYGRT-UHFFFAOYSA-N 455.363 4.374 30 50 JIEA COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12 1488051 XVWPFYDMUFBHBF-CLOONOSVSA-N 479.646 4.493 30 50 JIEA in-vivo CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2OCC)cc1 2531812 OEIACSQPVCUYTL-KOEQRZSOSA-N 468.531 4.016 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 9271586 GKSUCFCMNLPNDZ-LJQANCHMSA-N 480.502 4.325 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCCC3 9444282 BDEGILLXNPGSTR-UHFFFAOYSA-N 456.549 4.162 30 50 JIEA CSCC[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253533118 ANTSSEGIZVIIFB-HNUPIXLVSA-N 492.682 4.005 30 50 JIEA biogenic C=CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1ccncc1 1147830 WHQWBWOZVFVSPK-UHFFFAOYSA-N 491.598 4.302 30 50 JIEA COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 10013888 RHKNDDNJJWOEEM-OAQYLSRUSA-N 451.910 4.214 30 50 JIEA COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)ccc1OCc1cccc(C)c1 12462760 NMFHNWDGKDCCPH-UHFFFAOYSA-N 469.526 4.321 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 20081329 DBKQEFVHYAEHIP-HXUWFJFHSA-N 472.881 4.472 30 50 JIEA COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 1153936 HSHCFPLVAQWVQB-QFIPXVFZSA-N 478.476 4.025 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(C)o1 4766310 MAPKHNSWXQADAL-ODMCQALKSA-N 455.551 4.467 30 50 JIEA Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Br)cc3)cc2)n1 6126086 WOKNUMDAUGRSPL-VAWYXSNFSA-N 487.379 4.465 30 50 JIEA N#Cc1cccnc1N1CCC(NC(=O)Cc2c(-c3ccccc3)oc3cc4c(cc23)OCO4)CC1 2049513352 DKOAVBDPWSCOQX-UHFFFAOYSA-N 480.524 4.423 30 50 JIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 8816713 QNVBEJMESCEMAY-LJQANCHMSA-N 480.502 4.325 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1C 8818408 YQMOGWURJRGGGN-DEOSSOPVSA-N 465.594 4.489 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(C(=O)OC)cc1 1151726 ZLBGVMJCTPTEIH-UUOWRZLLSA-N 461.514 4.016 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1154138 ARAWPHWWDJNHQB-HSZRJFAPSA-N 490.516 4.247 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C 9008690 KCWXBKFOUHNSKY-IBGZPJMESA-N 496.516 4.477 30 50 JIEA Cc1ccc(Nc2nc(N/N=C/c3ccccc3F)nc(N3CCOCC3)n2)c(Br)c1 13563035 JTKGJUJFNFWMSH-ZMOGYAJESA-N 486.349 4.108 30 50 JIEA O=S(=O)(C1=C(S(=O)(=O)c2ccccc2)[C@H]2C[C@H]1[C@]13O[C@]21[C@H]1CC[C@H]3C12CC2)c1ccccc1 257357496 OHXHNNNXXYNWKI-LNUWRNOQSA-N 480.607 4.123 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(OC(C)=O)c(OC)c2)cc1 1203350 RKRLRIGHXNJBLZ-SANMLTNESA-N 491.540 4.340 30 50 JIEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(Br)c2)o1 2769491 RBSZDKAXNBYDCH-IBGZPJMESA-N 474.307 4.085 30 50 JIEA COc1ccc(/C=N/n2c(S)nnc2C(F)(F)Cl)cc1COc1ccc([N+](=O)[O-])cc1 2792191 WDTFAETXUAYNNL-LSFURLLWSA-N 469.857 4.233 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8896028 XQKXAFJXIROGAT-NRFANRHFSA-N 463.446 4.463 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OC 16264866 BIBPPIQFHLCOFM-KSNOWIBYSA-N 489.568 4.409 30 50 JIEA COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccccc3C)c2C#N)cc1OC 20171840 MVQNABXWSNDQHT-UHFFFAOYSA-N 459.531 4.131 30 50 JIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC 20258951 AHGYMBXIIHALTI-CJNGLKHVSA-N 456.882 4.270 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 2758050 DNGMMOAWZDQUNA-IBVKSMDESA-N 477.557 4.255 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 20561464 FZYXESMJYPLMQP-OEPMTFCVSA-N 465.468 4.272 30 50 JIEA C[C@H]1C[C@@H]1c1nc(C#N)c(N2CCC(c3nc(-c4ccc(I)o4)no3)CC2)o1 1857800000 UTPHIHKVLHZBIW-JQWIXIFHSA-N 491.289 4.301 30 50 JIEA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1Cn1nc(C)c(Br)c1C 651344 CDWPYLXWGJOSFV-HXUWFJFHSA-N 457.328 4.275 30 50 JIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3nc4ccccc4n3C)CC2)C1=O 12246350 HXTQMKBLFXRSET-PMERELPUSA-N 497.643 4.122 30 50 JIEA COc1cccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1 12462580 DFNBXEFVMBJZGW-VZTVMPNDSA-N 463.537 4.250 30 50 JIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C 19723326 WSZPUINTHXZVTO-VXWZWFMZSA-N 499.604 4.057 30 50 JIEA C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3ccc(O)c(O)c3)c2=O)cc1 263586732 XGEYKOHBUMILTQ-QFIPXVFZSA-N 493.556 4.166 30 50 JIEA biogenic Cc1ccc(C2=NC(N/N=C\c3cccc([N+](=O)[O-])c3)=S=C2N=C(O)c2ccc(F)cc2)cc1 329790216 XGNBFDBDNATWQP-WGARJPEWSA-N 475.505 4.424 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C 9271255 BGIXCHWUDRYJOC-HSZRJFAPSA-N 454.542 4.453 30 50 JIEA COc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 12364963 YEHAWUWOLTXDLH-CQSZACIVSA-N 482.635 4.486 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(SC)cc1 34772046 WKWVRKWCNXGWOG-YFZFPPMRSA-N 489.659 4.318 30 50 JIEA O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 725428397 BVOXWOFOSOIAQW-SZMVHAFZSA-N 484.460 4.286 30 50 JIEA N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 2050025114 UIDYHJKEDJZVSI-UHFFFAOYSA-N 462.506 4.016 30 50 JIEA C=C(C)Cn1c(S[C@@H](C)C(=O)N2CCCCC2)nc2ccc(I)cc2c1=O 987567 YEGHXRZDRXZYQS-AWEZNQCLSA-N 497.402 4.070 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1C 8836635 AFDXLVOGOMSOHQ-DEOSSOPVSA-N 465.594 4.489 30 50 JIEA C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 12383879 RBVZGJLLBGRMOA-IBGZPJMESA-N 477.586 4.382 30 50 JIEA C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65364245 TVWDAVMJOFYUQE-IBGZPJMESA-N 474.565 4.009 30 50 JIEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21 1110094 JYDLFJRVWIMFPY-QHCPKHFHSA-N 451.320 4.233 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1[N+](=O)[O-] 101925752 AHIZSWADHYMTBD-PRPYNDMISA-N 482.533 4.084 30 50 JIEA CN(C)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6393793 IXWNRIHLPTUFGU-GCTXXEFPSA-N 462.546 4.376 30 50 JIEA CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 12342988 QCMMVPPFUUNAKA-KQCGQVILSA-N 492.388 4.292 30 50 JIEA O=C(C[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@H]32)[C@H]6[C@H]54)c1ccc(Cl)cc1 252441265 MSYMCKLPOMNBQJ-QSIIRKLJSA-N 488.007 4.144 30 50 JIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253533929 USPHPIZIHYRRDU-GBRNOOBOSA-N 497.680 4.312 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)nc1C 6144025 SYBZSGAPGDFGEY-MRXNPFEDSA-N 454.529 4.473 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2cc(OC)ccc2OC)n1-c1ccc(F)cc1 14991588 BYTZGFOKDCFDJS-UHFFFAOYSA-N 476.961 4.241 30 50 JIEA COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1OC(C)=O 252429348 GCAMBJBNUHSMBJ-UHFFFAOYSA-N 467.334 4.365 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C1CC1 4067476 KGSGCLIBQQGAQD-JOCHJYFZSA-N 453.535 4.178 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 4786727 YVJBWDKODKUPBT-WQWSHVPRSA-N 489.568 4.156 30 50 JIEA C=CCSc1nnc2c(n1)O[C@@H](c1cc(OCC)c(O)c([N+](=O)[O-])c1)Nc1ccccc1-2 15016317 ZDBAFUIZTULTSK-IBGZPJMESA-N 453.480 4.332 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br 20561357 HRXFYAMIXLHVJV-OEPMTFCVSA-N 476.367 4.015 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 666800 IIQXMUPDYNIFLN-RUZDIDTESA-N 493.556 4.432 30 50 JIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 1004103 JHPMMQIFGNELDV-UHFFFAOYSA-N 484.430 4.483 30 50 JIEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(I)o2)C1=O 6173526 YLGIEUSRKPDKTI-RAXLEYEMSA-N 467.284 4.428 30 50 JIEA C=CCn1c(CCNC(=O)c2ccccc2F)nnc1S[C@H](CC)C(=O)Nc1ccccc1 9302508 XLOSAJUTTHIZBX-HXUWFJFHSA-N 467.570 4.085 30 50 JIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O 100560180 BROQCJWEWUIPCI-BVZFJXPGSA-N 463.530 4.334 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2996705 GXOZPVXJDFWSAW-CJAUYULYSA-N 492.528 4.155 30 50 JIEA COc1ccc(Br)cc1/C=N/n1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S 9318941 IJLZQHBSSOQOMI-UFFVCSGVSA-N 479.356 4.287 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2c(OC)cccc2OC)n1-c1ccc(OC)cc1 12246773 HBTGHKALIPBTDK-UHFFFAOYSA-N 488.997 4.110 30 50 JIEA C=CCCC(=O)N(Cc1ccc(OCCc2scnc2C)c(OC)c1)[C@H]1CCCCNC1=O 12454714 JPNVUWPPCRVAJB-FQEVSTJZSA-N 471.623 4.045 30 50 JIEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 240824944 QMMUBINOZXWFCU-WFZKYBPWSA-N 482.290 4.004 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC(=O)O 882696 GAUIZIZIEYDRFC-FQEVSTJZSA-N 498.329 4.044 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl 101903981 ATSINHKEQDYUQE-SXSPYAJSSA-N 495.959 4.282 30 50 JIEA CCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 253533815 NKPJKKKVDRKVPY-OHFVHJCSSA-N 472.622 4.079 30 50 JIEA COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)cc1OC 20000465 XGEONKMITIKAFN-UHFFFAOYSA-N 480.615 4.418 30 50 JIEA CCOc1ccc(/N=C2\S/C(=C\c3cn(CC(=O)NCCOC)c4ccccc34)C(=O)N2C)cc1 109601027 LZFPDZUJRMJWTP-YPRVEJFFSA-N 492.601 4.036 30 50 JIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 1118955 NAFPDXGSVBDRKT-PKOBYXMFSA-N 460.299 4.346 30 50 JIEA COc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2)cc1 1429450 KZBIOCFCOWDVSS-OAHLLOKOSA-N 450.568 4.072 30 50 JIEA Cc1ccc(S(=O)(=O)OC2=C([C@H]3CCC[C@@H]3OS(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 3137237 NLIHUMRBUVFLJF-OFNKIYASSA-N 490.599 4.200 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 8779206 VDWFEIKQMTWKFS-XMMPIXPASA-N 499.007 4.428 30 50 JIEA COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9046515 WAHGVLWOMKIOAM-QFIPXVFZSA-N 481.936 4.222 30 50 JIEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1 20167061 HUKKBBFBNATZRN-FQEVSTJZSA-N 457.368 4.206 30 50 JIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1OC 20258945 AHGYMBXIIHALTI-XJKSGUPXSA-N 456.882 4.270 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 100127197 KANXOLNMLRJQLT-GAJHUEQPSA-N 453.560 4.395 30 50 JIEA Cc1ccc(C(=O)[C@H](C#N)c2nnc(-c3ccccc3)n2C)cc1NC(=O)c1ccc2c(c1)OCCO2 2325720054 SXZDEUNZJSBWDF-NRFANRHFSA-N 493.523 4.304 30 50 JIEA C=C1[C@H]2CC[C@](C)([C@@H]3COc4c(CO)c5c(c(OC)c4[C@@H]3O)C(=O)O[C@@H]5OC)[C@H]1CCC2(C)C 2332925138 SVIWVZYECXIJLX-DGSFZGBSSA-N 472.578 4.454 30 50 JIEA COc1ccc(Cl)cc1N/C(N)=N/c1nc(=O)cc(CSc2ccc(Cl)cc2)[nH]1 2191145 ZQLORCLKHWEYIT-UHFFFAOYSA-N 450.351 4.436 30 50 JIEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F 8846496 GVIKOHHZZSGTBT-SFHVURJKSA-N 462.271 4.031 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1 9007513 RCHRTQUTASDVFS-HSZRJFAPSA-N 482.577 4.023 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9135706 BHGVLCAWPCAJHP-SFHVURJKSA-N 451.460 4.233 30 50 JIEA CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O 1115002 NLGMOFXGWUGONJ-UHFFFAOYSA-N 453.903 4.383 30 50 JIEA CCOC(=O)c1ccc(C[C@@H]2SC(N/N=C/c3ccc(Cl)cc3Cl)=NC2=O)cc1 1183303 ZZNSGSAFCPSVDE-HPMPDSITSA-N 450.347 4.334 30 50 JIEA Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c12 1787558 ONYKLHWTHDWQKI-UHFFFAOYSA-N 489.582 4.079 30 50 JIEA CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](c1cccs1)C2 12412435 NWHQRVOUICCRFL-HVETUWLQSA-N 481.570 4.081 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)c(O)c1 239425933 VMPFYXZSYACLCX-BQNIGPCOSA-N 497.588 4.280 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cccc4ncccc34)CC2)C1=O 11967460 YYPKJWGJUHLGSN-PMERELPUSA-N 480.612 4.394 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 2185602 LDZVTZLZSOIBCS-HXUWFJFHSA-N 494.407 4.442 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 9340019 OYPPLWREEOUSQM-FQEVSTJZSA-N 463.361 4.450 30 50 JIEA CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCN(CC)CC 20057929 LQNQLACNIRCPDP-DEOSSOPVSA-N 466.578 4.322 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC(C)C 20386549 LZPZMSQHAQRFAK-PDXHDDNESA-N 455.551 4.038 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC 101918939 QVYWLNHYOKJZMK-PKAUSPCKSA-N 497.588 4.193 30 50 JIEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)c(Cl)c3)c2C)C(=O)NC1=S 1153135 KFPWLSGHGBLSFP-OQLLNIDSSA-N 478.799 4.323 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C 8817150 GUSAZNPCXUFJRH-VWLOTQADSA-N 496.604 4.331 30 50 JIEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 105232184 VIMOQGBNAKOFEC-VVHSMDIASA-N 451.320 4.169 30 50 JIEA Cc1ccc(S(=O)(=O)OC[C@]23[C@H]4[C@@H]5CCC[C@@H]5[C@H]5[C@H]4[C@H]4[C@H]6[C@H]7[C@H](CC[C@H]7[C@H]42)[C@]3(O)[C@]65C)cc1 253596149 NTDBTKBECTYHHJ-YNUQBWKGSA-N 466.643 4.262 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccccc2Br)o1 2769881 LNIOEODJSFTKPO-HXUWFJFHSA-N 488.334 4.475 30 50 JIEA C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c4c2[C@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@H](C)[C@@H]1C)OCO3 13433107 CGWKMZYZZCWGCK-LEBIDHFSSA-N 482.529 4.285 30 50 JIEA C=CCN(CC=C)C(=O)[C@H](CC)n1nc(Br)c(Br)c1Br 59949605 WQEHBUKMCARCOK-VIFPVBQESA-N 470.003 4.322 30 50 JIEA O=C1C=CC(=O)N1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95537663 XCBJTYHAGWXMIM-UHFFFAOYSA-N 457.186 4.430 30 50 JIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cn(C)nc2C)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 18163890 SMVIJXQTHZRTAV-IBVKSMDESA-N 467.573 4.432 30 50 JIEA COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(C(=O)OC)cc1)C3=O 263585899 NRIKTISCVZPXMY-BDBXIWDTSA-N 457.438 4.285 30 50 JIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 654769 LSHBMSICWLCGHW-DEOSSOPVSA-N 478.501 4.323 30 50 JIEA C=CCc1ccccc1OCCOc1c(Br)cc(/C=N/n2cnnc2)cc1OC 2958810 NMZAPLFXMAJDOT-DHRITJCHSA-N 457.328 4.118 30 50 JIEA C=CCNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 11910891 FGFXQYDPXCZPGN-SFHVURJKSA-N 459.571 4.216 30 50 JIEA CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 100100173 LFZDKQJJMZRWMV-VJIACCKLSA-N 459.605 4.497 30 50 JIEA in-vitro N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 6328213 RICMIZBQXBPKLU-UHFFFAOYSA-N 492.504 4.017 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O 12124359 CWGHAKSLMNIVNP-HHHXNRCGSA-N 465.544 4.124 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(F)c1 239229164 UUZAIKJWCKNSEZ-PRPYNDMISA-N 455.526 4.315 30 50 JIEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl 252327533 ORYFZRPEIWTRLT-WQKVQTGHSA-N 462.933 4.315 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1168532 KVNHNCWUJAKLRU-FPTDNZKUSA-N 469.559 4.309 30 50 JIEA C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CCCCC3 1130927 KOGFGRNDWKFPLB-UHFFFAOYSA-N 453.633 4.364 30 50 JIEA C=CCc1cc(/C=C2\C(=N)N3N=C(COc4cccc(C)c4)SC3=NC2=O)cc(OC)c1O 9762392 HAYXOZPVBXLTJU-CAPQHAMJSA-N 462.531 4.136 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)cc1 826323 HAEJSXCNSYJAIC-QGZVFWFLSA-N 451.304 4.068 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 19885615 FTVOCGWGRFASGZ-XMMPIXPASA-N 466.578 4.322 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)c(Br)c1 20562081 WSQIWORFFRDESF-JVMOKEISSA-N 494.357 4.154 30 50 JIEA C=CC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1 207260782 SCKXBVLYWLLALY-CZCYGEDCSA-N 469.400 4.236 30 50 JIEA in-vitro C/C(=N\Nc1nc2cc(F)c(F)cc2[nH]1)c1ccc(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)cc1 1875257937 XKTFVEZWXCZNLO-OVKDJSFQSA-N 489.486 4.439 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1Br 1461143 MACSDEBOEJJHDL-GEDLKBKPSA-N 490.394 4.404 30 50 JIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(Br)c2)o1 2769388 AVCZLEGZCSXEAH-HXUWFJFHSA-N 488.334 4.475 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 2850914 ZLBMNAXSAJMPSC-QGZVFWFLSA-N 465.579 4.003 30 50 JIEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccs2)c1C 20193231 QDMBMPVIEXJMHX-NRFANRHFSA-N 487.622 4.180 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 35898279 FZYXESMJYPLMQP-LLSQANQASA-N 465.468 4.272 30 50 JIEA CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2[C@@H]2CC=CCC2)CC1 226620311 QTYXMLOSGOBYNH-NFQMXDRXSA-N 462.638 4.061 30 50 JIEA C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)C(=O)O[C@@]23[C@H]2O[C@@]2(C)CC[C@H]13 253487556 LSDFDNALGJDQTF-KJISOHJZSA-N 478.555 4.353 30 50 JIEA Cc1ccccc1O[C@H](C)CNC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1 1875322176 KYCOJXPZSBOLCZ-WRQPMBBJSA-N 472.611 4.177 30 50 JIEA COc1ccc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3[C@]2(C#N)C(N)=O)cc1OC 248122321 BTWIUJSVDQBTAW-OSSDZZHWSA-N 497.526 4.089 30 50 JIEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492555 JNVAHMSLSQXLSL-OJKXWGNGSA-N 472.626 4.148 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2868546 IPYMLTPPPDRICG-KOSHJBKYSA-N 461.518 4.195 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 6445658 XDDCEVBHTWHPMG-FQEVSTJZSA-N 466.881 4.113 30 50 JIEA C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccc(Br)cc1 2861095 QOWZABVIMPADER-UHFFFAOYSA-N 487.379 4.411 30 50 JIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)c(OC)c1 9271467 XIYANVHPBFQKEI-IBGZPJMESA-N 458.308 4.231 30 50 JIEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(OC)c(C)c3C)CC2)C1=O 14878677 QJQHREKOEHFXCK-GDLZYMKVSA-N 491.607 4.220 30 50 JIEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 19762116 DWTZEHFNKFSIAJ-DEOSSOPVSA-N 492.484 4.043 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 33834243 JKOJYISGDMYYBG-HOQKEHTJSA-N 491.968 4.009 30 50 JIEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 105231935 XNLIULHPVGQXPK-ZBIAWIMLSA-N 481.346 4.178 30 50 JIEA C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 2881408 WKQSHFNHGSAJAH-NRFANRHFSA-N 479.562 4.474 30 50 JIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4762058 RVQLZXLEQJXUMT-XORNHQRDSA-N 469.578 4.430 30 50 JIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C 9020119 MUDQRBSZSACXJB-SANMLTNESA-N 492.616 4.475 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 229947346 JKOJYISGDMYYBG-HFVRXERVSA-N 491.968 4.009 30 50 JIEA COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)c(=O)n(C)c2c1 253407004 JLBANWLWXWVOLZ-WQFTWXBESA-N 469.449 4.197 30 50 JIEA biogenic CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257173258 HXJDIWPGVZIJFH-CLMMWUSWSA-N 474.642 4.298 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 13130389 PFGCTRCSJUPOGA-YAOQVBECSA-N 464.474 4.218 30 50 JIEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N(C)Cc2cc3ccccc3s2)c1=O 14880134 PSACFJRDKSAGGV-UHFFFAOYSA-N 475.570 4.201 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 19885617 FTVOCGWGRFASGZ-DEOSSOPVSA-N 466.578 4.322 30 50 JIEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C/C=C/c3ccccc3OC)CC2)C1=O 12279856 GGRYZQTUSZHEIZ-IINUCZPTSA-N 489.591 4.116 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 16212989 XPNAQNNIAVYAJO-DEOSSOPVSA-N 464.562 4.098 30 50 JIEA COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 16247743 MNSJSMOQPUMQTR-XMMPIXPASA-N 492.597 4.476 30 50 JIEA C=CCn1c(CCNC(=O)c2ccccc2C)nnc1SCC(=O)c1ccc(Cl)cc1 16447453 XLOFOHBUANBGKT-UHFFFAOYSA-N 454.983 4.373 30 50 JIEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC 8856831 LKTTWIKVNNJGAG-HSZRJFAPSA-N 467.518 4.236 30 50 JIEA 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-])cc2Br)o1 252428747 YOLRTDIEYOGEPB-HTMZEBDZSA-N 482.290 4.004 30 50 JIEA CCc1ccc([C@@H](CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)N2CCCC2)cc1 1857800022 WJYGYJMDLZYSQU-XMMPIXPASA-N 493.633 4.275 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2806069 VREVESIORDRRBA-UQBPGWFLSA-N 492.528 4.155 30 50 JIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Br)c(O)c(OC)c2)cc1 9560059 UAVIKYRNXPTPOK-CZUORRHYSA-N 472.335 4.176 30 50 JIEA CCOc1cccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 33834308 ONBYBEZCUFDFTA-UJECILHKSA-N 455.551 4.040 30 50 JIEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 9258972 NSBOEJCAKDRGEY-WOJGMQOQSA-N 457.891 4.295 30 50 JIEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cccc(OC)c1OC)CC2 12099966 JQQJAZLANNLAKY-VPUSJEBWSA-N 496.673 4.343 30 50 JIEA C=CCN1C(=O)[C@@H](CC(=O)NCc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1C 16247885 OZMBLSJABUURHQ-HZYJKNPPSA-N 457.983 4.481 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1185834 NCUZGUSPERJWFZ-HXUWFJFHSA-N 483.322 4.359 30 50 JIEA Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc([N+](=O)[O-])cc2)Nc2ccccc2C(F)(F)F)n1 13562885 YCMMJSWNFZOJHH-UHFFFAOYSA-N 494.455 4.289 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 19938343 NAJDSORORAMNHI-VWLOTQADSA-N 496.604 4.331 30 50 JIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccc(Cl)c(F)c1 170619465 GMLCXGKVBBSRLL-HRAATJIYSA-N 465.930 4.170 30 50 JIEA Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(Br)c1O 805199 YGFSSBKDFGKCSU-CNHKJKLMSA-N 470.146 4.426 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9472373 OZRYEMSRWXDGKU-XMMPIXPASA-N 472.497 4.139 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2cccc(Cn3cccn3)c2)n1-c1ccc(F)cc1 12243242 SBZGMRSCUPCYAV-UHFFFAOYSA-N 496.999 4.468 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 8835122 XPMNSBYANZKYQL-OAQYLSRUSA-N 475.372 4.294 30 50 JIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 22802035 AOWBHZJUIRFFFH-AREMUKBSSA-N 491.632 4.081 30 50 JIEA Cc1ccc(OCCN2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCC4)CC2)cc1 54290387 LJLQOEQQNGDVNR-UHFFFAOYSA-N 451.574 4.357 30 50 JIEA C#CCCN=C(NCCC(=O)Nc1ccc(C)cc1Cl)NCc1nc2cccc(Cl)c2n1C 2325853060 BUEQFIWCIACDPG-UHFFFAOYSA-N 485.419 4.276 30 50 JIEA COc1ccc(NC(=S)/N=C(\NCS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1 3998879 XKMQRBGPVHUFEZ-UHFFFAOYSA-N 483.615 4.177 30 50 JIEA C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN(C1CCN(Cc3ccccc3)CC1)C2 14746163 REMGRELSQKZSDB-UHFFFAOYSA-N 469.633 4.022 30 50 JIEA CCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(OC)cc1 25761804 HGVUYTZVACCGAH-PCLIKHOPSA-N 455.580 4.444 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCCc1cnc[nH]1 1772491835 BITOEWRUVLILIH-VWPJXBASSA-N 481.637 4.292 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 2866990 AYBVCNFEXBACCH-OAHLLOKOSA-N 485.997 4.348 30 50 JIEA CCCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCOC)cc1OC 6355369 RFGGECNMUMAUPX-HSZRJFAPSA-N 469.534 4.107 30 50 JIEA N#C[C@]1(C(N)=O)[C@H](c2cccnc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(F)cc3C=C[C@@H]21 12374807 CFAWSNRRDCZTJN-ICLZECGLSA-N 472.907 4.120 30 50 JIEA N#Cc1cc(Br)cc(S(=O)(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1 2325842320 USPRQJBXMOCENG-UHFFFAOYSA-N 457.353 4.260 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCCC)cc1 12319987 XHSOHPQCNWZRKZ-ZAOYMGCJSA-N 455.551 4.042 30 50 JIEA CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c-2cc1C 60291095 REULKCBSKJNTAE-HFTWOUSFSA-N 463.534 4.047 30 50 JIEA in-vitro CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1 20064745 KKXASHGWEYFAOG-DEOSSOPVSA-N 466.578 4.322 30 50 JIEA CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20264366 WDYRLRHNPNRZGS-QFIPXVFZSA-N 472.607 4.466 30 50 JIEA O=C(O)c1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 16429496 OKMURKKSSNWQSV-ONUIUJJFSA-N 475.553 4.256 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2CCN(C)C)cc1 24081293 YEVUOXLBSKZNHQ-VWLOTQADSA-N 476.573 4.265 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(F)cc2)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O 100795474 KRWUZEQPBFTIDJ-IUXPMGMMSA-N 458.423 4.006 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1ccccc1C 195406240 CIZMOIDETDDVOC-OFAXGOBFSA-N 463.530 4.302 30 50 JIEA CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(O)=C(C(=O)OC)[C@@H](c3ccc(C)cc3)C2(C#N)C#N)cc1 221571985 GOAUCJXLGFBQOU-YTFSRNRJSA-N 474.513 4.083 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 2775245 LQGCXFWAVHMGTA-QFQXNSOFSA-N 460.574 4.304 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1 19791021 NKGKOLFIBKPNPK-QYBDOPJKSA-N 493.556 4.256 30 50 JIEA COc1cc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)ccc1OC(C)=O 100006840 YKCSQKXBPBZWJC-QFIPXVFZSA-N 456.535 4.480 30 50 JIEA 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-])cc2Br)o1 239254646 YOLRTDIEYOGEPB-IHPHSJBYSA-N 482.290 4.004 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 847595 OONNRBZHKYHTDL-BVZFJXPGSA-N 463.530 4.334 30 50 JIEA C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 2890047 ORRUSKWUWFNKHL-UHFFFAOYSA-N 473.961 4.477 30 50 JIEA COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 15768460 XRJYHELNWVKZME-LHSRNITLSA-N 465.362 4.342 30 50 JIEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(=O)OC)S/C1=N\c1ccc(OCC)cc1 16247950 PQPFDVXHSZZPRH-CPSPCKPPSA-N 467.547 4.018 30 50 JIEA CCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)CCc3ccc4c(c3)OCO4)C2=O)cc1 8826693 JWKSIJHPJZIMEZ-YABPMDJWSA-N 496.589 4.102 30 50 JIEA COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 12378767 XRJYHELNWVKZME-XMQIJXBMSA-N 465.362 4.342 30 50 JIEA Cc1ccc(S(=O)(=O)N2CCN(C/C(O)=N/c3nc(-c4ccc(C)c(C)c4)cs3)CC2)cc1 20368249 LAHFEHLVMNSQMU-UHFFFAOYSA-N 484.647 4.330 30 50 JIEA N#Cc1ccc(CN2CCC(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)CC2)cc1 1775942350 CSTKGDBSUOCFPU-RQNOJGIXSA-N 470.617 4.101 30 50 JIEA C=CCc1ccc(OCCOc2c(I)cc(C=O)cc2OC)c(OC)c1 2873658 CABXVIZFYLOOJA-UHFFFAOYSA-N 468.287 4.307 30 50 JIEA C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/c3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 1772491613 MYEIVFFUHBZPEL-OUGXNRTBSA-N 479.617 4.102 30 50 JIEA Cc1cc(C)n(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c(=O)c1C#N 2739313 AOIKVOUKSKWOQL-UHFFFAOYSA-N 452.308 4.062 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9008516 ZGPCDOMDNMWWLC-FQEVSTJZSA-N 481.530 4.045 30 50 JIEA C=CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 9304320 STKDEXDZONEXSU-UHFFFAOYSA-N 485.997 4.428 30 50 JIEA C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cc(CC(C)C)[nH]n1)CC2 11785105 OAKJEMDRWNTJNJ-FTJBHMTQSA-N 482.694 4.247 30 50 JIEA COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 18095723 VWUYVXXHTBZSPD-QHCPKHFHSA-N 463.534 4.022 30 50 JIEA CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169974949 LEQIOGYIKGTIKI-NRFANRHFSA-N 466.387 4.060 30 50 JIEA COC(=O)C[C@H](CC(C)C)C1=C(O)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C1=O 888090819 WFAHMQJNMHJVIM-VXMWWYGOSA-N 480.941 4.318 30 50 JIEA N#CCc1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2cccc3nsnc23)cc1 2023750 QONQHVSNLFKJGV-UHFFFAOYSA-N 483.962 4.464 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1 13563988 AAESPYJTTTXUOH-QHCPKHFHSA-N 452.551 4.014 30 50 JIEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2cccc(OC)c2)C(=O)N3CCOC)CC1 14539822 FZIHUWYFYGGSJZ-XMMPIXPASA-N 481.637 4.243 30 50 JIEA COc1cc(OC)c(OC)cc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc(O)cc2)CC(=O)O3)C1=O 253398897 CJVPSGZTFBKSFC-RIDKEVFESA-N 474.465 4.475 30 50 JIEA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 12158139 PFJIDXRCUNAXKT-IZLXSDGUSA-N 498.623 4.436 30 50 JIEA COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 16247407 OBOPVZXXQMVGMX-DEOSSOPVSA-N 476.529 4.007 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492268 MFDCFYCYCXICHN-XIFDQOJWSA-N 493.648 4.353 30 50 JIEA O=C(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F 1875290090 RYHNRFYDLHTCAH-NEPJUHHUSA-N 471.350 4.352 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2996704 GXOZPVXJDFWSAW-IQGLISFBSA-N 492.528 4.155 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O 253499754 NAEFEKWELWZJIA-OZHIBZMUSA-N 485.621 4.286 30 50 JIEA biogenic COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1OCc1ccccc1 16115036 XOQCMFALRFVYGW-JEWPKMHUSA-N 488.569 4.225 30 50 JIEA Cc1c(/N=C2/NC(=O)/C(=C/c3ccc(Br)cc3)S2)c(=O)n(-c2ccccc2)n1C 96324966 PLXXXILDRZWHQL-ATVHPVEESA-N 469.364 4.139 30 50 JIEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 9861213 OEKFJKJEKWAVKC-OAQYLSRUSA-N 482.334 4.179 30 50 JIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)cc1O 253402604 GMUSIPHNQBAMAL-QREGZJMFSA-N 458.422 4.156 30 50 JIEA biogenic N#C[C@@H](C(=O)c1nc(-c2ccc(F)cc2)n2c1CCCCC2)c1nc(N)nc(Nc2ccccc2)n1 1347063850 ORAGHVGWAAHBPM-IBGZPJMESA-N 482.523 4.416 30 50 JIEA CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)c1 12343004 GIFJEABLMUJUQN-WMGMBDKSSA-N 492.388 4.292 30 50 JIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1 677262 SJLPGFAMWODFIF-UHFFFAOYSA-N 479.396 4.138 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 4762446 ZGSYPFZGFOECTE-GNOCETLISA-N 496.560 4.392 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C 9993576 RVUSCVIZHAPWST-VWLOTQADSA-N 478.589 4.003 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)cc1 96101696 FCRFQWJFHSEQLD-XMMPIXPASA-N 475.545 4.349 30 50 JIEA N#Cc1nc(-c2ccccc2)oc1N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 170623847 ZMQCAHPKINOUAA-UHFFFAOYSA-N 463.346 4.031 30 50 JIEA C=CC(=O)N1CC/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C1 218468031 SCKXBVLYWLLALY-CQRYCMKKSA-N 469.400 4.236 30 50 JIEA in-vitro C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492144 DXDKYFIPLDXNTI-DIBBUYPWSA-N 498.664 4.302 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1C 4767453 BTFFUCTYMKXPFG-HNKPZJSLSA-N 451.563 4.484 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C 9135555 UXPAFXPUGISZRE-SFHVURJKSA-N 493.497 4.238 30 50 JIEA C=CCOc1ccccc1CN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)OC)C1 12726608 TVHAMNMBIUTDHF-JYFHCDHNSA-N 495.639 4.356 30 50 JIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 2927449 QHVXOKJUWAPJDQ-OAQYLSRUSA-N 488.562 4.224 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccc(C)s1 4787419 RFRSVAWKJHIDGS-QIAKTKIMSA-N 495.597 4.422 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O 20064612 ORHOFHXBYLLTOQ-RUZDIDTESA-N 496.604 4.274 30 50 JIEA CCCC[C@]1(OC)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1 257355543 BDQNEBSANDOFDZ-DACWEXQRSA-N 456.579 4.318 30 50 JIEA CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492280 OBCHLPCJLOFDIN-UPCOEPLJSA-N 493.648 4.353 30 50 JIEA C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc3c(c2c1=O)CCCC3 628149 AQPHASXYSBBTEP-UHFFFAOYSA-N 471.604 4.271 30 50 JIEA C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1 8425895 MMVIWWRNYNKHPT-QFVBLGFASA-N 495.000 4.017 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8892359 FUVBKXPUBXEAIP-NRFANRHFSA-N 452.463 4.127 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 8996531 CMFHSCHTMKWXMK-VWLOTQADSA-N 486.524 4.442 30 50 JIEA C=CCOc1ccccc1CN1CCC([C@]2(CCc3ccccc3)NC(=O)N(CC#CC)C2=O)CC1 11909325 AKIZKXBYGMWPFS-PMERELPUSA-N 485.628 4.410 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(OCC)cc3)CC2)C1=O 14885693 SEJSQCVKLCGAID-LJAQVGFWSA-N 473.617 4.244 30 50 JIEA N#Cc1cc2c(OC[C@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1 95628825 BYBYHCOEAFHGJL-RUZDIDTESA-N 466.585 4.186 30 50 JIEA investigational CC(=O)N[C@@H](Oc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1)C(Cl)(Cl)Cl 1202828 CUFGUSJHPKTMOS-ZUICHYAESA-N 495.794 4.446 30 50 JIEA COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1cccc(C(=O)O)c1 32638476 YIIODEPKQJSUSX-YUMHPJSZSA-N 490.537 4.438 30 50 JIEA COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 16247409 OBOPVZXXQMVGMX-XMMPIXPASA-N 476.529 4.007 30 50 JIEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 19315156 WQQCGZLPLSWTFP-GOSISDBHSA-N 451.304 4.211 30 50 JIEA Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 8818399 HMOJGTARICOGSB-VWLOTQADSA-N 471.557 4.109 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1cccs1 16115455 YLONCNDOFMSZHY-YJGRUCBDSA-N 495.597 4.471 30 50 JIEA CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC 19890712 FODAVVTWFKHMSH-UHFFFAOYSA-N 459.926 4.245 30 50 JIEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(CC)CC)cc1 20103291 GYWZJOKPQDKCTK-XMMPIXPASA-N 450.579 4.486 30 50 JIEA CCCOc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 20193063 LEIUNCQYMWDTAG-HXUWFJFHSA-N 457.596 4.079 30 50 JIEA CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20263363 SVAVHQQANHLIOX-NRFANRHFSA-N 458.580 4.076 30 50 JIEA c1cc(C(c2ccc(OC[C@@H]3CO3)cc2)c2ccc(OC[C@@H]3CO3)cc2)ccc1OC[C@@H]1CO1 100437169 IGZBSJAMZHNHKE-ZONZVBGPSA-N 460.526 4.200 30 50 JIEA COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc(OC)c1OC 263586603 WBOWZJRGAZWSEI-UKZWNIFTSA-N 474.465 4.475 30 50 JIEA biogenic COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 1201249 AZJIXGPQLQPNHX-ZHRRBRCNSA-N 485.577 4.039 30 50 JIEA biogenic C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492166 INPMONBEAXDEKQ-UDUALWOGSA-N 498.664 4.302 30 50 JIEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 1121459 OXJTZSOYRYVNTH-CTNGQTDRSA-N 485.378 4.272 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(C(=O)OC)cc1 1151724 ZLBGVMJCTPTEIH-KOSHJBKYSA-N 461.514 4.016 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC 1438552 VIQWHEIGUOPXOE-UPCLLVRISA-N 463.530 4.247 30 50 JIEA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1 2520129 IKUQCXUVIZOGTC-NLRVBDNBSA-N 482.558 4.406 30 50 JIEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 4196838 GIAATGZXLXKWDD-QFIPXVFZSA-N 476.485 4.340 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1 9272121 JZICTMVQNJJGNP-LJQANCHMSA-N 460.324 4.073 30 50 JIEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O 12124347 CWGHAKSLMNIVNP-MHZLTWQESA-N 465.544 4.124 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C 13564602 ULFYMARQAPKXBG-OAQYLSRUSA-N 487.394 4.296 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1coc2ccccc2c1=O 1155558 QHZOHZBHIWKGQK-LMKMVOKYSA-N 471.509 4.336 30 50 JIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)c(C)c1 22275845 AQBCFWHCVXSKMH-QHCPKHFHSA-N 454.542 4.453 30 50 JIEA C=CCN(CC=C)C(=O)[C@@H](CC)n1nc(Br)c(Br)c1Br 59949609 WQEHBUKMCARCOK-SECBINFHSA-N 470.003 4.322 30 50 JIEA COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1 253412952 SOSIAPSNEKANNA-AYBNGVQBSA-N 484.460 4.302 30 50 JIEA biogenic C/C(=N\Nc1nc2ccccc2c(=O)n1-c1cccc(C)c1C)c1cccc(NS(C)(=O)=O)c1 1875256158 KEMPKRDGEPSXLI-OVVQPSECSA-N 475.574 4.210 30 50 JIEA CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1 2050025123 UTABFBAWUMISJZ-UHFFFAOYSA-N 476.489 4.430 30 50 JIEA C=CCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S 2390533 PNFSULVTTJHBJF-UYRXBGFRSA-N 462.600 4.311 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1ccc(C)o1 13124737 BSQYZRSGWDKROS-QHCPKHFHSA-N 462.550 4.002 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCCc1cnc[nH]1 1772491838 BITOEWRUVLILIH-WSYDCEONSA-N 481.637 4.292 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1 1112635 KJLJOPPOMMBEIJ-AWEZNQCLSA-N 473.961 4.478 30 50 JIEA C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9694141 KWCOGCBDYHHWSV-NRFANRHFSA-N 474.590 4.120 30 50 JIEA C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(OC)cc3)c(OCC)c2)SC1=S 22275923 QHFUYHIPWZEJJS-ZHZULCJRSA-N 491.612 4.249 30 50 JIEA COc1ccc(-c2nnc(S)n2N=Cc2cc(Br)cc(Br)c2O)cc1 239203455 SKDVOIHXFHDEKM-UHFFFAOYSA-N 484.173 4.355 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(OC)c1 1213080 NKGKOLFIBKPNPK-DWXRJYCRSA-N 493.556 4.256 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)nc1C 8817134 HIFWCFYUQJWNEC-GOSISDBHSA-N 464.499 4.117 30 50 JIEA CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO 100014200 DWHIUNMOTRUVPG-UHFFFAOYSA-N 494.710 4.016 30 50 JIEA C=CCOc1c(I)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OC 2844318 KFZLQVAAOWWGJH-SXGWCWSVSA-N 479.245 4.348 30 50 JIEA C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1)S(C)(=O)=O 2873101 XUAOMUHSKWXJLB-UHFFFAOYSA-N 499.614 4.000 30 50 JIEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3c(F)cccc3Cl)CC2)C1=O 12156838 UJHOTCDMLWKNOH-SANMLTNESA-N 485.962 4.387 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1 19731320 OWMYQDAEUKENDY-GOSISDBHSA-N 465.331 4.458 30 50 JIEA COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F 263620196 VZBDVWPFOIUBOS-FLAQELHPSA-N 454.514 4.048 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1 2837927 XWGOEPAMCHKWLY-UHFFFAOYSA-N 491.613 4.307 30 50 JIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NC1CCN(Cc3ccccc3)CC1)C2 14755353 GQOOPNCMOJZBOT-RUZDIDTESA-N 475.681 4.197 30 50 JIEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1O 101058429 AKNGBGPREFNSAM-FUMQJTLXSA-N 479.529 4.078 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1ccccc1F 101914399 AFAHTXMAKLHMLQ-BQNIGPCOSA-N 493.531 4.191 30 50 JIEA COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O 263585650 LBMBUCGAXHUJNE-AYBNGVQBSA-N 486.476 4.304 30 50 JIEA biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9271463 ZRBYEMHYLHXWFN-HSZRJFAPSA-N 471.469 4.333 30 50 JIEA CN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)SC1=Nc1ccc(N2CCOCC2)cc1 245253725 LVPYCTMSMCVDBA-XFFGVCMQSA-N 466.582 4.496 30 50 JIEA CC[C@H](C)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253533330 HXJDIWPGVZIJFH-ZRGXOSKBSA-N 474.642 4.298 30 50 JIEA biogenic COc1ccc(OC)c([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)c1 6458947 ZMHBHNQTWAGBPC-OSVJCPFSSA-N 479.529 4.327 30 50 JIEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(OCC)cc3)CC2)C1=O 14885690 SEJSQCVKLCGAID-GDLZYMKVSA-N 473.617 4.244 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCc1ccccc1 35877248 JDTMZLWJFOUYLM-HGMMTPDKSA-N 489.568 4.442 30 50 JIEA CCCCCCCCCCCCCCCC(=O)NCCO[P@@](=O)(O)OC[C@@H](O)CO 64859400 FIXMIXZULLAMCB-FQEVSTJZSA-N 453.557 4.071 30 50 JIEA in-vitro CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)cc1 96101695 FCRFQWJFHSEQLD-DEOSSOPVSA-N 475.545 4.349 30 50 JIEA COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(C(=O)OC)cc1)C3=O 263585900 NRIKTISCVZPXMY-HRVJUDJTSA-N 457.438 4.285 30 50 JIEA biogenic COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(Cl)c2)cc1 2140402 VJKUPSURPABQLO-UHFFFAOYSA-N 469.950 4.249 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br 35898402 MACSDEBOEJJHDL-YNXJIDDESA-N 490.394 4.404 30 50 JIEA C=C1[C@H]2CC[C@](C)([C@@H]3COc4c(CO)c5c(c(OC)c4[C@H]3O)C(=O)O[C@@H]5OC)[C@H]1CCC2(C)C 2332925140 SVIWVZYECXIJLX-SLJJSSQZSA-N 472.578 4.454 30 50 JIEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 1118964 TZROLTSAEHFYEY-UHFFFAOYSA-N 451.577 4.404 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1OC 101915083 FTXOIGVVQFDUCJ-NFKSOIJDSA-N 497.588 4.193 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 9472375 OZRYEMSRWXDGKU-DEOSSOPVSA-N 472.497 4.139 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 20561654 OOIRTAPAFWUPGL-VYAXVDJTSA-N 499.947 4.013 30 50 JIEA COc1ccc(-c2csc(-n3nc(C)c([C@@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3O)n2)cc1 100555138 NXLQOMUXTQZJLR-RXVVDRJESA-N 493.976 4.429 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 252679488 NHESOHMXNSEJIW-VRBGHGEDSA-N 475.633 4.398 30 50 JIEA biogenic C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 2508666 VZYKOKHNHPYLNI-UHFFFAOYSA-N 473.484 4.007 30 50 JIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl 2776295 XOWDFFQTDPDREH-FQEVSTJZSA-N 462.930 4.432 30 50 JIEA C#Cc1cccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CC)[C@@H]3OCc2cccnc2)c1 12247550 HHYVBPFHAWNWAR-WDYNHAJCSA-N 493.607 4.403 30 50 JIEA CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl 16115219 KTHJULAPAWMBGF-ATXJHCGVSA-N 496.372 4.367 30 50 JIEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16732133 BRLBIYBIBNIBBE-QHCPKHFHSA-N 454.542 4.453 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC(C)C 101917676 LZPZMSQHAQRFAK-UPKQVVFYSA-N 455.551 4.038 30 50 JIEA COC(=O)COc1cccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)c1 217884517 SHNVGWOWEXQXJD-IVZMSFFOSA-N 486.476 4.304 30 50 JIEA biogenic Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)ccc1OCC(C)C 9044302 QRKNZCURUZFBHV-AREMUKBSSA-N 492.616 4.330 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9065154 MVUAKCAIAQGLID-HSZRJFAPSA-N 471.469 4.333 30 50 JIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14742239 UCRQIJXXGGEYIR-XMMPIXPASA-N 476.665 4.281 30 50 JIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(N3CCOCC3)cc2)C2=C(CCCC2=O)N1 20323536 UDJHCMZGVRAWKI-RUZDIDTESA-N 461.537 4.269 30 50 JIEA CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@@H](c3ccc(C)cc3)C2(C#N)C#N)cc1 221571866 GOAUCJXLGFBQOU-DNVJHFABSA-N 474.513 4.083 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 6143967 BHEZNCKIQWEGQF-DEOSSOPVSA-N 473.529 4.125 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1 19731322 OWMYQDAEUKENDY-SFHVURJKSA-N 465.331 4.458 30 50 JIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 19884252 CKLMDBBLBBJYJB-IBGZPJMESA-N 461.331 4.118 30 50 JIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)cc1 2996597 XJLPOUNHDKQMGF-CJAUYULYSA-N 465.521 4.386 30 50 JIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 18060950 XDDCEVBHTWHPMG-HXUWFJFHSA-N 466.881 4.113 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(I)ccc1F 623319 FKONECGNMXSDRQ-QGZVFWFLSA-N 469.294 4.207 30 50 JIEA CCN(CC)c1nc(=Nc2ccccc2)nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)[nH]1 334161030 RLCJQEFJQZUBBL-PCLIKHOPSA-N 472.509 4.498 30 50 JIEA C=CCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 2073610 ROXHWDWHSKNCKG-FQEVSTJZSA-N 468.336 4.189 30 50 JIEA biogenic C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)OCC)Nc1ccccc1-2 3000995 BUOIVPSZVFSZFC-OAQYLSRUSA-N 450.520 4.262 30 50 JIEA Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)s1 8859478 BTCIWZJJPLYWMB-QFIPXVFZSA-N 483.634 4.184 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 33732586 ZCBANYVKKBWWQY-ZQBYOIRZSA-N 491.968 4.011 30 50 JIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O 253499755 NAEFEKWELWZJIA-WPANKUDTSA-N 485.621 4.286 30 50 JIEA biogenic CCC(=O)CC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1772491961 OZDRZGPTHDUNEK-WTJYQMTHSA-N 488.596 4.234 30 50 JIEA COc1cccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c1 688372 AEVMEYWHGGSNEB-OAQYLSRUSA-N 468.351 4.459 30 50 JIEA N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2ccc3c(c2)OCCO3)n1 3354156 FCIBRFWYSDWBAD-UHFFFAOYSA-N 453.296 4.250 30 50 JIEA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(CC#Cc2ccccc2)CCO3)C1 299756334 HCMNABZNRYGVLK-AREMUKBSSA-N 459.634 4.013 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)nc1C 9043354 PFOIKSZMTQXCAP-IBGZPJMESA-N 494.525 4.125 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 35898324 ZYVYFMISIQIXLC-DBHUXMBNSA-N 490.940 4.203 30 50 JIEA CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc(Cl)c1OC 252496702 PPGCDOIGICULMV-SZMVHAFZSA-N 474.970 4.006 30 50 JIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 15724106 DVEHJTUPSLZLTP-NRFANRHFSA-N 471.893 4.292 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccs1 16114949 XBFHVGPRJZRMJG-ANJVHQHFSA-N 495.597 4.471 30 50 JIEA COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 19831223 SQVDKFKGOQPRHA-DEOSSOPVSA-N 478.545 4.328 30 50 JIEA CC1(C)Cc2c(C#N)c(SCC(=O)c3ccc(Cl)cc3)nc(N3CCOCC3)c2CO1 20387551 QCRWSZPUYGMYBK-UHFFFAOYSA-N 457.983 4.270 30 50 JIEA C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 2972755 NKUPQYIYAODJNA-LICLKQGHSA-N 485.334 4.306 30 50 JIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O 100560183 BROQCJWEWUIPCI-AVRWGWEMSA-N 463.530 4.334 30 50 JIEA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230038411 NTZYRNMWDDLBAP-ISJGIBHGSA-N 453.498 4.398 30 50 JIEA COc1cc2c(cc1[C@@H]1C3=C(CC(C)(C)CC3=O)N=C3N=CNN31)[C@@H](C)CC(C)(C)N2C(C)=O 1740816865 YOOLRUVQYMOIAE-LFVRLGFBSA-N 463.582 4.236 30 50 JIEA C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 723854 PBJJBIGRXRBOPS-MRXNPFEDSA-N 483.659 4.228 30 50 JIEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc(F)cc1 12343000 PVHOSKMFOKYWBD-HARKQDAYSA-N 453.326 4.473 30 50 JIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1OC 16213009 ISOGZIFTMLLTJJ-VWLOTQADSA-N 494.588 4.107 30 50 JIEA C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1 20394189 IPINGCFXHHZTLV-SFHVURJKSA-N 489.692 4.327 30 50 JIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1 169702916 OUBAYOIXMDBBCD-STJTYLQHSA-N 490.394 4.404 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253533127 BEHVDOBUKFSOBR-NGSIPVAOSA-N 475.633 4.398 30 50 JIEA biogenic CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C 9175732 HMPCCSGNXPIVOO-LJQANCHMSA-N 493.541 4.123 30 50 JIEA C=CCn1c(CNC(=O)c2ccccc2F)nnc1S[C@@H](CC)C(=O)Nc1ccccc1 9302493 YQFYPMQHEIAVOC-IBGZPJMESA-N 453.543 4.043 30 50 JIEA COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2)cc1 6405942 MIJXXBZFZQYZCM-UHFFFAOYSA-N 465.531 4.385 30 50 JIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1 9380636 KOHYNYQLKKYWRX-FQEVSTJZSA-N 474.351 4.381 30 50 JIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C 9994037 LSTCCBUQAMKWBD-AREMUKBSSA-N 490.600 4.169 30 50 JIEA CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)Sc1nc2ccccc2s1)c1csc(N)n1 21984730 RCZJVHXVCSKDKB-OYKKKHCWSA-N 478.621 4.495 30 50 JIEA in-vitro COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 27532949 VWUYVXXHTBZSPD-HSZRJFAPSA-N 463.534 4.022 30 50 JIEA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 245311338 NTZYRNMWDDLBAP-UBFVSLLYSA-N 453.498 4.398 30 50 JIEA C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1ccccc1O 2876148 ZUOICABHEQNKOT-UHFFFAOYSA-N 472.592 4.423 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(OC)c2)nc1C 8779286 RZNHXAJGWHNWMG-INIZCTEOSA-N 470.528 4.091 30 50 JIEA N#CCC1(CN2C(=O)CCc3cc(NC(=O)N[C@H](CCO)c4ccc(F)cc4)ccc32)CC1 1875326388 ITGDRSZSAYGERR-OAQYLSRUSA-N 450.514 4.044 30 50 JIEA C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 2851110 IDSYGEQVTBGGHX-OAQYLSRUSA-N 467.570 4.461 30 50 JIEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccsc1 8415639 KHKSIGUVZJUDSD-UEVCKROQSA-N 495.597 4.471 30 50 JIEA C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409074455 LWFFHGQIGZIKKM-UHFFFAOYSA-N 461.301 4.059 30 50 JIEA C=CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2859684 WVEWNROKPJHNKP-UHFFFAOYSA-N 492.630 4.086 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1C 4767449 BTFFUCTYMKXPFG-JFJYTDJESA-N 451.563 4.484 30 50 JIEA COC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9190569 IUHANQCUGMXNEK-NRFANRHFSA-N 470.532 4.320 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccco2)nc1C 9271174 SGPLOKPVJXJLJU-SFHVURJKSA-N 482.514 4.321 30 50 JIEA C/N=C(/Nc1cc(Cl)ccc1Cl)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 17970601 AFXPYHKXSBBVDU-MRXNPFEDSA-N 466.346 4.243 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C 19727391 RSRJUAXAGIPFFL-ZAOYMGCJSA-N 455.551 4.040 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1F 20363098 BSFZBQSJRQJAHK-FSJXIACGSA-N 455.526 4.315 30 50 JIEA CC1(C)OB(c2ccc([C@@H]3[C@H](C(=O)O)c4ccccc4C(=O)N3C3CCCC3)cc2)OC1(C)C 170018747 VPHXWHSUWFDFPM-DHIUTWEWSA-N 461.367 4.294 30 50 JIEA CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1cc(OC)c(Cl)cc1OC 16247853 FNHQPNVMYMFEKM-YQMDHOPXSA-N 492.941 4.246 30 50 JIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Br 33834348 HRXFYAMIXLHVJV-QHLBDZCJSA-N 476.367 4.015 30 50 JIEA O=S(=O)(O)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F 100034466 NAIPGGGRAGKHJB-PVQJCKRUSA-N 482.117 4.069 30 50 JIEA in-vitro CC(Cl)=NOC(NC(=O)Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F 239073200 GSMGQAQIGRMIDP-UHFFFAOYSA-N 457.556 4.375 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1 20129821 CILCKNAVYLKTDL-DEOSSOPVSA-N 465.594 4.345 30 50 JIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 1122639 NJCQIHBYYWQTFV-HKUYNNGSSA-N 487.306 4.115 30 50 JIEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9436502 HVJOUJWRRIFQGX-FQEVSTJZSA-N 451.862 4.498 30 50 JIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Br)s2)C2=C(CCCC2=O)N1 19774745 MVIUQYXXPGBSMK-BLVKFPJESA-N 452.370 4.201 30 50 JIEA CC(=O)OCC(=O)[C@@]1(OC(C)=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 71770412 AYGZZJMRANGNDZ-WVUXLGSRSA-N 460.542 4.067 30 50 JIEA Cc1ccc(Cn2ncc3c(C(=O)OCc4nnc(-c5cccc(C#N)c5)o4)cc(C)nc32)cc1 1875340773 QUTNCSBXUQZAEG-UHFFFAOYSA-N 464.485 4.375 30 50 JIEA CCOc1cc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2c2ccc(O)c(OCC)c2)ccc1O 717433 LNHQCDCSGPWJBV-PODSUIKTSA-N 492.488 4.404 30 50 JIEA COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O 2776238 CWEVDODXUCOSFM-AREMUKBSSA-N 491.540 4.211 30 50 JIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8441425 RMQAWQKIXYOEQX-OAQYLSRUSA-N 452.463 4.127 30 50 JIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)n1C 14954883 XHPCAKCGTCHBGQ-SFHVURJKSA-N 472.998 4.391 30 50 JIEA CO[C@@H](C(=O)O[C@]12C(OC(C)C)=C(OC(C)C)C(=O)[C@@]1(C)C[C@@H]1CC[C@H](O)[C@H]12)c1ccccc1 71786634 CYIXLHFBPSSYEX-QETJPDECSA-N 472.578 4.098 30 50 JIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1O 253412297 QNJUSINRXOONNR-OYPWENPISA-N 472.449 4.229 30 50 JIEA biogenic Oc1c(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1Br 15015428 IKODWFTXWABOFN-FBCYGCLPSA-N 462.105 4.183 30 50 JIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)c(Br)c2)C2=C(CCCC2=O)N1 16392879 ZZCJDYBNNJENJZ-KKSFZXQISA-N 460.368 4.448 30 50 JIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 19771870 UZGYYJFKHPDGPA-FQEVSTJZSA-N 457.368 4.369 30 50 JIEA CC(C)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 118918814 FFOFTYSLCWUXBX-UKLWLDJOSA-N 487.637 4.436 30 50 JIEA CCCC/C(=N\NC(=N)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1 4100104 NOSXWPBGDZCKRP-YJZSVRAESA-N 453.524 4.079 30 50 JIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2OC)c(C)c1 9178625 YAVPUXWCUUTOOW-DEOSSOPVSA-N 474.513 4.194 30 50 JIEA CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2cnn(C)c2C)c1C#N 13641016 JHOQYKBUQBYRNL-UHFFFAOYSA-N 465.457 4.446 30 50 JIEA CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1cc(C)ccc1C 8815946 JMRSZPLPQNVSJD-NRFANRHFSA-N 450.564 4.150 30 50 JIEA CC1=C(C(=O)OC(C)C)[C@H](c2ccc(I)cc2)C2=C(CCCC2=O)N1 19535648 XTCUWOCPQAZWCE-SFHVURJKSA-N 451.304 4.211 30 50 JIEA CCCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C(/C)c3ccc(Cl)cc3)C2=O)cc1 100183960 MNGDXASRRDUCLI-RUDKWAFVSA-N 458.971 4.233 30 50 JIEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 2838340 VREGLOVWUHBRPD-UHFFFAOYSA-N 498.004 4.474 30 50 JIEA C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(OC)c(OC)c2)n1-c1ccc(F)cc1 12159715 HVQFOQKQYQYBER-UHFFFAOYSA-N 476.961 4.241 30 50 JIEA CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 14748953 IBRPDALTGDGDIV-UHFFFAOYSA-N 495.623 4.391 30 50 JIEA Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC2=O)cc1 16115029 DXORUWAEKZJCKU-FINLKQIMSA-N 477.502 4.114 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1F 101915395 BSFZBQSJRQJAHK-VQUVXCFPSA-N 455.526 4.315 30 50 JIEA O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 253413856 VWEGDNUXFOJLOT-UKDAFGSXSA-N 470.433 4.244 30 50 JIEA biogenic COc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1OC 1875252658 NMJIYBSVFDPOKN-FQEVSTJZSA-N 468.469 4.382 30 50 JIEA C#CCCn1c(-c2ccc(CS(C)(=O)=O)o2)nnc1N(C)Cc1cc(Cl)cc(Cl)c1 2325840051 NHJHCKXEDQGFLC-UHFFFAOYSA-N 467.378 4.049 30 50 JIEA COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O 6458903 KDTJYVNCZPNRAZ-CYNGKWMKSA-N 465.502 4.024 30 50 JIEA biogenic CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O 9010175 VATMUVSCVDLTFT-QHCPKHFHSA-N 473.591 4.275 30 50 JIEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)ccc1OCc1ccccc1 9066176 WVUYCEKQFWXOJT-RUZDIDTESA-N 471.557 4.109 30 50 JIEA CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Br)cc3)cc2)s1 100658739 YDNGDMLEQXFSSN-QXMHVHEDSA-N 493.408 4.472 30 50 JIEA COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)c1 6603382 JVDXTLGPDAQADJ-UHFFFAOYSA-N 455.565 4.032 30 50 JIEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccs2)nc1C 8779356 WKVZVRYBMHMPMS-HNNXBMFYSA-N 458.517 4.374 30 50 JIEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 9424360 FEAWLBZKRWFLIO-HSZRJFAPSA-N 472.453 4.145 30 50 JIEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1Cc1ccc2c(c1)OCO2 218490082 QFVWPLDQCNOUDT-UHFFFAOYSA-N 470.348 4.014 30 50 JIEA COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]31)CC2 229992953 UCSAOIGRLWQSRE-TUMSDBSOSA-N 455.595 4.150 30 50 JIEA biogenic N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 245254781 BZBVXZLIDJHKLY-CHQSNSNVSA-N 455.464 4.211 30 50 JIEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2F)nc1C 1152936 SWMLKQUIDDCSBG-SFHVURJKSA-N 466.490 4.469 30 50 JIEA N#Cc1c(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)sc2c1CCCC2 2850725 IGRHXOOTPUQYSR-UHFFFAOYSA-N 494.436 4.298 30 50 JIEA C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 15307494 YASXCIXDNHCAKB-OAQYLSRUSA-N 453.564 4.001 30 50 JIEA N#Cc1ccccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccccc2C#N)c1C#N 2383743 QWUKDBRVEXVVLR-UHFFFAOYSA-N 490.595 4.220 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O 2971745 VSKGKASIIBHNHE-MOSHPQCFSA-N 483.542 4.401 30 50 JIEA COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 8406651 FJVHAOLXCVJNBR-OAQYLSRUSA-N 464.493 4.145 30 50 JIEA Cc1ccc2[nH]c3nc(N/N=C/c4cc(Br)c(O)c(Br)c4)nnc3c2c1 15015397 CFUUGXWTCIDVAA-IFRROFPPSA-N 476.132 4.491 30 50 JIEA CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 33774896 ZPGIEKONTDXIEL-UJECILHKSA-N 455.551 4.040 30 50 JIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C 252679300 KNOFWHBRXRNINE-LRBGBJMXSA-N 484.593 4.134 30 50 JIEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(F)c1 20561091 VWPJANHYJJQFSP-DQLWACAZSA-N 493.531 4.061 30 50 JIEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCc3nc4ccc(C)cc4[nH]3)C[C@@H]1C)C2=O 888089387 YSDSCWQWNXIIKW-ZJWNCGCPSA-N 481.936 4.138 30 50 JIEA Cc1cccc(/N=C2\S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2cscn2)c1 1875257982 GQEATQMLDGVDIY-UOODYVSWSA-N 450.589 4.290 30 50 JIEA N#Cc1cc(S(=O)(=O)NCc2cnn(-c3ccc(Br)cc3)c2)ccc1C(F)(F)F 1875327716 HTUUFFOGDXIHTL-UHFFFAOYSA-N 485.285 4.004 30 50 JIEA N#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)sc2c1CCCC2 2849675 GYKLQZOUNYFRKC-UHFFFAOYSA-N 481.555 4.250 30 50 JIEA CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 8438394 YJSXUNDALGQAMJ-UYRXBGFRSA-N 471.531 4.265 30 50 JIEA COc1ccc(C(C)=NNc2nnc(SCC(=O)c3ccc(Br)cc3)[nH]2)c(OC)c1 253470686 FLAQQTCACRJQEH-UHFFFAOYSA-N 490.383 4.396 30 50 JIEA Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cnn1-c1ccccc1 13123413 GJNHKRSSTQLEOX-QFIPXVFZSA-N 456.527 4.416 30 50 JIEA C=CCn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nnc1SCc1cccc(C)c1 14988286 LDQVMJIGUFBZIY-UHFFFAOYSA-N 468.579 4.021 30 50 JIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)c1OC 218124979 SMCJGINDTRCLOE-FIJRTHIRSA-N 472.449 4.490 30 50 JIEA biogenic CCOc1ccc([C@H]2[C@@H](C(=O)OC)C(O)=C(C(=O)OC)[C@@H](c3ccc(C)cc3)C2(C#N)C#N)cc1 221571931 GOAUCJXLGFBQOU-ZLNRFVROSA-N 474.513 4.083 30 50 JIEA CN(C)[C@H](CNc1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N)c1ccc(C(C)(C)C)cc1 1857799979 RTGIUCOFIMEFOT-LJQANCHMSA-N 485.610 4.069 30 50 JIEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 9993263 SYIGOFAAVZVTNQ-JOCHJYFZSA-N 454.498 4.115 30 50 JIEA COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19761040 GDUFQSGZDOZFBX-SBUREZEXSA-N 455.551 4.030 30 50 JIEA biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)cc1O 253407474 JXCKRJTWFNGFTE-QEPAMEFZSA-N 460.438 4.172 30 50 JIEA biogenic COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1OC 253413102 TUFBUBIMKZRZLD-UMUMUWHJSA-N 474.465 4.475 30 50 JIEA biogenic N#Cc1c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c1Cc1ccccc1 19640297 COUONTHSPKCGGW-UHFFFAOYSA-N 478.375 4.491 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC(C)C 101917671 LZPZMSQHAQRFAK-GJULWVSJSA-N 455.551 4.038 30 50 JIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 14531475 NCFMIZNSWOGCRH-NRFANRHFSA-N 459.594 4.387 30 50 JIEA C=CCc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc(OC)c1OCC(=O)OC 9891806 RMTWUBJBQIKHLL-WOJGMQOQSA-N 484.892 4.136 30 50 JIEA O=C(O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(F)cc3)NCCc3ccccc3)C2=O)cc1 15658834 XIYUKTRCGHYISQ-JOCHJYFZSA-N 491.544 4.409 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccccc1F 20561106 TYVXEHIUBSMJIC-LZGLPUDESA-N 493.531 4.061 30 50 JIEA C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 253533554 NHESOHMXNSEJIW-DXTRMDDQSA-N 475.633 4.398 30 50 JIEA biogenic C=C[C@H]1[C@H]2CC[C@@H]3[C@@H]4CC=CC(=O)NCCC[C@H]5C(O)=C(C(=O)C=C[C@H]4C[C@@H]3[C@@H]2C[C@H]1C)C(=O)N5C 2332918074 FKFARFSGJXMIRP-GWKGZNBDSA-N 492.660 4.357 30 50 JIEA COc1cc2c(cc1[C@@H]1C3=C(CC(C)(C)CC3=O)N=C3N=CNN31)[C@H](C)CC(C)(C)N2C(C)=O 1740816868 YOOLRUVQYMOIAE-QKFKETGDSA-N 463.582 4.236 30 50 JIEA Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(S(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCCCN21 229559632 BKALDGJIXHAZES-UPVQGACJSA-N 466.994 4.485 30 50 JIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc2c(c1)OCO2 20362879 SWPLXVNHYBUZQW-LIAVLPADSA-N 495.572 4.294 30 50 JIEA C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(SC)c1 9261235 QMZZNZWFFUZMON-UHFFFAOYSA-N 483.619 4.107 30 50 JIEA O=C(O)C[C@H]1S/C(=N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)NC1=O 9762871 OOMHVLHYWTUDTL-GZQNEBGJSA-N 467.934 4.468 30 50 JIEA CCc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](c2cccs2)C3)cc1 15319573 LCQALXLHCDONOG-ZPMCFJSWSA-N 465.571 4.244 30 50 JIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(OC)c1 19791020 NKGKOLFIBKPNPK-HFJWLAOPSA-N 493.556 4.256 30 50 JIEA CCCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20561775 VLIWKBAIGJRMMJ-VXWZWFMZSA-N 499.604 4.057 30 50 JIEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1 96304923 RPELOEFHLQIZKA-XMMPIXPASA-N 475.545 4.349 30 50 JIEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cccnc2)CC(=O)O3)C1=O 217982945 JWYIDLHOPAETPW-ATDNGYSZSA-N 459.454 4.165 30 50 JIEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8892363 XIUARJUHYKLYMJ-HSZRJFAPSA-N 458.470 4.424 30 50 JIEA C=C[C@H]1[C@H]2CC[C@H]3[C@H](C[C@H]4C=CC(=O)C5=C(O)[C@H](CCCNC(=O)C=CC[C@@H]34)N(C)C5=O)[C@@H]2C[C@H]1C 2332918075 FKFARFSGJXMIRP-LZHJQFASSA-N 492.660 4.357 30 50 JIEA