smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCN(CC)c1ccc(-c2nn(C(=O)CCc3ccc(O)c(O)c3)c(=O)c3ccccc23)c(O)c1 587667825 UJSLZXZYYAYJOM-UHFFFAOYSA-N 473.529 4.300 10 1 JICF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(O)c(O)c(Cl)c2)N1C(=O)c1ccccc1 963414326 KAWCHJAWFRUJFS-UGKGYDQZSA-N 462.889 4.474 10 1 JICF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)c(O)cc(O)c21 587348774 DTBCBKCQMOAJTP-LXFBAYGMSA-N 484.435 4.495 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587830932 GAOQEAQVOJFZTM-APXPCNQMSA-N 484.321 4.384 10 1 JICF O=C1CS[C@H](c2ccc(O)cc2O)N1c1nnc(Cn2c3ccccc3c3ccccc32)o1 53243670 JIYPZNPRVVOQTH-HSZRJFAPSA-N 458.499 4.416 10 1 JICF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(C=[N+]=[N-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341169 XYTBHCUMSDQKFK-CZSZKKDXSA-N 467.497 4.329 10 1 JICF CCOC(=O)c1cc2c(CN3CCCC3)c(O)c(OC)cc2nc1CSc1ccccn1 42887626 IONBCUHGKOORPK-UHFFFAOYSA-N 453.564 4.409 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2C(c2ccc(O)cc2O)(c2ccc(O)cc2O)N1 587822523 OVEZXPMXAFUBHR-NSHDSACASA-N 460.299 4.237 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2C(c2ccc(O)cc2O)(c2ccc(O)cc2O)N1 587822463 OKXGPYSLVDDJKX-NSHDSACASA-N 460.299 4.237 10 1 JICF C/C(=C\C(=O)O)c1ccc(N2CCOCC2)c(-n2cc(CNc3ccc(C(F)(F)F)cc3)nn2)c1 1857587456 XIKRERHQIUERCZ-FOWTUZBSSA-N 487.482 4.223 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc(O)c1C(=O)c1cccc(O)c12 587832635 KDTQKFXMZNEZNJ-BGJPBQGDSA-N 454.295 4.370 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccccc1)Oc1cc(O)cc(O)c12 587836280 ZOQZCLVFOXOTDG-WKXDLORISA-N 484.321 4.480 10 1 JICF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O 13473824 OJIYOPZOGPQNDP-QQJYNPJZSA-N 479.460 4.062 10 1 JICF Nc1ccc(-c2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1 95590748 HXWFXHWNRCBOSL-UHFFFAOYSA-N 485.521 4.284 10 1 JICF C[C@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236194 SRVUMPMYMXPVCF-RBJSKKJNSA-N 450.494 4.163 10 1 JICF CCCN1[C@H](C)Cc2ccccc2[C@]12C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 963238158 HYZMETUZLLUKKJ-BMXCLTIZSA-N 461.514 4.112 10 1 JICF COc1cc(Cn2c3c(c4c(CN(C)C)c(O)ccc42)C(=O)c2ccccc2C3=O)cc(OC)c1 1662979 AFWUHDKGNJUUKF-UHFFFAOYSA-N 470.525 4.249 10 1 JICF COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OCc1ccc(N)cc1 27091127 VQHOEKCSEMUZCO-IMDCKVJKSA-N 489.524 4.071 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Oc3cc(OCC(=O)O)cc(O)c32)N1 587832853 LEHKGIQMZHSOID-SAHAZLINSA-N 480.330 4.096 10 1 JICF O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 71295094 GGZOCCRMEBZMPC-FQEVSTJZSA-N 454.442 4.162 10 1 JICF CCCCC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1cc(OC)c(O)cc1CO 85626250 RIBLQZYDIOCAGO-UYAOXDASSA-N 460.567 4.311 10 1 JICF biogenic,in-vitro COC1=C(c2ccc(OC)c(O)c2)Oc2cc(O)cc(O)c2[C@]12NCCc1ccc(F)c(C)c12 962379957 WIVRRUKMWCPMPD-SANMLTNESA-N 465.477 4.056 10 1 JICF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2c(O)ccc(Cl)c2Br)N1 962639584 VIBCXZLUFQIBIW-IAQYHMDHSA-N 466.637 4.395 10 1 JICF CN1c2ccc(OC(=O)NCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3[C@@H]21 1857568368 IIYCFZYZEBPHEH-MUUNZHRXSA-N 468.601 4.340 10 1 JICF COc1cc(CC[C@H](O)[C@H](Cc2ccccc2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O 2356531519 BQSPTPAHEVWFSC-VXKWHMMOSA-N 480.557 4.175 10 1 JICF CC(C)c1ccc(C[C@@H](C)c2nc3c(n2CCN2CCOCC2)C(=O)c2ccccc2C3=O)cc1 1857747899 QDFWUFYYAGGRJL-HXUWFJFHSA-N 471.601 4.460 10 1 JICF O=S(=O)(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 71294372 MZGJGYHVBXLOMQ-FQEVSTJZSA-N 462.556 4.451 10 1 JICF COc1ccc(C(=O)NCC(=O)N=Nc2c(O)n(Cc3ccccc3)c3ccccc23)cc1OC 253982890 LUEGFRBDVCYEHV-UHFFFAOYSA-N 472.501 4.453 10 1 JICF O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)c1ccc(O)c(O)c1 2964246 KUFVPZROLKALPH-NRFANRHFSA-N 496.548 4.396 10 1 JICF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1 586940239 XXYVIKYSFBXNCQ-AWEZNQCLSA-N 459.527 4.082 10 1 JICF CC(=O)N1CCC([C@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587731313 LDZHZMKQVUNRMM-NPMABZOXSA-N 479.365 4.469 10 1 JICF COc1ccc(OC[C@]2(c3ccc(O)cc3O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C(C)(C)C)c1 962902769 LZJYUXPGUFSJEA-FIPFOOKPSA-N 495.547 4.465 10 1 JICF COc1cc(O)c([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c(Cl)c1 963161203 XVRJFGFBGCAYFG-QHCPKHFHSA-N 468.937 4.442 10 1 JICF CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3cccc(C)c3nc12 27725155 DZQTVTZEKXWEKV-UHFFFAOYSA-N 477.590 4.237 10 1 JICF CCOC(=O)c1c(CN(C)C)n(C)c2c(O)c(N=NC(N)=O)c3ccc(Br)cc3c12 261138717 MQHUFUXBAXMQAM-UHFFFAOYSA-N 476.331 4.200 10 1 JICF Oc1ccc([C@@]2(Cc3ccc(Br)cc3)NCCc3nc4ccccn4c32)c(O)c1 962986371 SYPJIBUNTYZEPS-HSZRJFAPSA-N 450.336 4.140 10 1 JICF Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(=O)O)c5ccccc5Cl)nc(N)n4)c3c2)cn1 169700764 ZQSBQAMOFDFBKE-UHFFFAOYSA-N 488.939 4.269 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1ccccc12 587830892 GPQAEIWTDSPQME-LXKWVVGXSA-N 484.321 4.480 10 1 JICF FC(F)Cc1cc2c(N3CC[C@@]4(CCN(Cc5ccc(N6CCOCC6)cc5)C4)C3)ncnc2s1 1857745310 GNAOEQPYQYRVEA-AREMUKBSSA-N 499.631 4.438 10 1 JICF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(O)cc21 2356527812 OAIJXTDQJIUEGV-ICPLQIHGSA-N 450.579 4.496 10 1 JICF [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NCc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 36375894 YJMRTLNXCCJLFV-MUUNZHRXSA-N 499.571 4.333 10 1 JICF COC(=O)/C=C1/SC(N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccc(OC)c(OC)c2)=NC1=O 1857756118 QWYQKFBYZVHCSM-KOWBDXASSA-N 491.525 4.287 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587682441 YZJGIBBZCHXVKN-BCTVWOGZSA-N 473.136 4.467 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(/C=C/c3ccc(O)c(O)c3)OC(=O)C2)N1 587830473 FMNFPBULDZULML-QWBMMYENSA-N 460.299 4.273 10 1 JICF CC(C)(C)NC(=O)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)[C@@H]1C(=O)O 28650593 HYVGWFKZIHKIQE-BZSNNMDCSA-N 490.339 4.114 10 1 JICF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2c(O)cccc2Br)N1 962929804 UIJPXPCSEJZUEL-GHTZIAJQSA-N 456.292 4.341 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@H]3c4cc(OC)c(OC)cc4C[C@H](C)N3C)cc2[N+](=O)[O-])CC1 962615535 AAWLKHPRIOEZOH-QLXKLKPCSA-N 497.592 4.357 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c12 587832115 JHWKIKYDLBEILA-ZZDSUILFSA-N 498.304 4.068 10 1 JICF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O 587865836 LFXINXRYVNUCCJ-NRFANRHFSA-N 450.413 4.421 10 1 JICF COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c(O[C@@H]2CCOC2)c1 587924480 AGBFFSOTAVADMD-OAQYLSRUSA-N 465.502 4.124 10 1 JICF O=C1[C@@H](C(=S)Nc2ccc(S(=O)(=O)O)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1 40981037 KXCIVRCOEADBKW-CYBMUJFWSA-N 492.547 4.125 10 1 JICF CN1c2ccc(OC(=O)NCCCCCCN3CCOCC3)cc2CN2CCc3ccccc3[C@@H]21 1857555287 VTWLCCKOONFZLR-HHHXNRCGSA-N 478.637 4.174 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587831509 HUDKCNXZKKXBIR-APXPCNQMSA-N 484.321 4.384 10 1 JICF COc1ccc(C[C@@]2(c3c(O)cc(O)cc3O)NCCc3cnc4c(OC)cccc4c32)cc1 963067968 PJTVBFLQRFCEPJ-HHHXNRCGSA-N 458.514 4.001 10 1 JICF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)cc(O)c(O)c21 587357593 UQWGBVBBSZXIFS-NEKDWFFYSA-N 484.435 4.495 10 1 JICF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95604880 MFZVISJYBZETPX-HOOSLVGPSA-N 493.570 4.124 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccccc1)Oc1cc(O)cc(O)c12 587834334 QWCTZDVOGQCPFB-SOUNUNBUSA-N 484.321 4.480 10 1 JICF CN(C)c1ccc([C@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@@]23Cc2ccccc2C3=O)cc1 84669340 BYVRPSSCYCCQCX-YWEHKCAJSA-N 450.538 4.025 10 1 JICF COc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@H]32)cc1 95877924 MBJSHPFPMUORES-DFCKQENNSA-N 468.619 4.215 10 1 JICF Nc1nc(-c2ccc(Cl)cc2)c(/N=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 101884881 PSELFROHQVYFMG-WCWDXBQESA-N 463.972 4.482 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc12 587830891 GPQAEIWTDSPQME-AQZJZZMPSA-N 484.321 4.480 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc12 587833554 NPULOOUOAQJURH-AQZJZZMPSA-N 484.321 4.480 10 1 JICF O=c1oc2ccccc2cc1OC[C@H](O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1 1857607577 MONDIXSJXGKLOV-HNNXBMFYSA-N 463.471 4.030 10 1 JICF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95850024 QSGCCBXTIZPHMD-SRGWNRLKSA-N 494.463 4.412 10 1 JICF CCc1ccc2c(c1)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)[C@@H](c1ccc(O)c(O)c1)O2 587456506 WDPYQYVGLJZCLL-KTERKQDUSA-N 458.466 4.015 10 1 JICF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 587535568 LHSFVKSAJFULKW-SXOMAYOGSA-N 474.465 4.108 10 1 JICF COc1ccc(CN2CCc3cc(O)c(O)cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc1 29252472 MQAIPRGJWBLOAV-JOCHJYFZSA-N 465.546 4.474 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc12 587830894 GPQAEIWTDSPQME-WKXDLORISA-N 484.321 4.480 10 1 JICF COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(O)c(C)cc(C)c4C[C@H]3Cc3ccccc3)CC2)c1 26147712 KDHXRFRAUIFYGO-HLADLETHSA-N 499.655 4.412 10 1 JICF Cc1nnc(-c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)c2)o1 147003672 ZQHDSXGBCRTQDU-UHFFFAOYSA-N 454.895 4.125 10 1 JICF CC(=O)Nc1ccc(O)c([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587741052 LPDKJCKUCQOSPQ-BZOPXOIKSA-N 462.363 4.105 10 1 JICF Cc1c(O)cc2c(c1O)[C@]1(c3ccccc3C2=O)c2cccc(Br)c2CCN1C 963279918 LFYVZPYYANPLFV-XMMPIXPASA-N 450.332 4.493 10 1 JICF Cc1cc(OC2CC2)ccc1N1CC[C@H](Oc2ccc([C@H](C)NC(=O)N3CCOCC3)cc2)C1 1772643831 KTUFZBLZWYNZLK-CPJSRVTESA-N 465.594 4.297 10 1 JICF Cc1cc(/C=C2\SC(=S)N(c3cccc(O)c3)C2=O)c(C)n1-c1cccc(-c2nnn[nH]2)c1 73195839 FQZQORRUJOUSHG-JAIQZWGSSA-N 474.571 4.386 10 1 JICF Cc1cc(Cn2cnc3c2C[C@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C 26971202 AJUUWBNHVVOTNY-AREMUKBSSA-N 494.639 4.384 10 1 JICF C[C@H](C(=O)/N=N\c1c(O)n(C)c2ccc(Br)cc12)n1cnc2ccccc2c1=O 17724599 IJCSFYSPCKRNGU-RMOBFBETSA-N 454.284 4.228 10 1 JICF O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(O)(c2ccccc2)CC1 45497391 BVBFHGISYWFZNU-MHZLTWQESA-N 472.629 4.363 10 1 JICF COc1cc(C=Cc2cc3c(c(=O)o2)C(=Cc2ccc(O)c(O)c2)[C@@](C)(OC)O3)ccc1O 2356448973 XCJITIROISCLRT-VWLOTQADSA-N 450.443 4.231 10 1 JICF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 587535707 NJPQOJKYFOGVHR-SXOMAYOGSA-N 474.465 4.108 10 1 JICF CC(=O)c1ccc2c(c1)[C@@](C)(c1ccc(N(C)C)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638240 SLRDBZDPGXBDQN-BKMJKUGQSA-N 452.551 4.465 10 1 JICF O=C1/C(=C/c2ccco2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 5579706 SNPCXTCFGZFRLT-HKWRFOASSA-N 476.539 4.371 10 1 JICF COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC3CCCCC3)c2)ccc1O 85625595 SYAKRFNOXHMQOC-HXUWFJFHSA-N 458.551 4.409 10 1 JICF biogenic,in-vitro CC(=O)N1CCC([C@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587728208 DGAAVYHRIBGZDW-ZAMGYDSWSA-N 479.365 4.469 10 1 JICF CC(=O)Nc1ccc(O)c([C@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587741059 LPDKJCKUCQOSPQ-QEDUITJOSA-N 462.363 4.105 10 1 JICF C[C@]1(COc2ccc(N3CCC(Oc4ccc(F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 34086766 FZKLBOMOYOVLTA-XMMPIXPASA-N 468.485 4.208 10 1 JICF O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@@H](Cc1ccccc1)C(=O)O 1772590326 GLHGNYCDYVAOMD-BLRBJFNZSA-N 459.454 4.042 10 1 JICF COc1ccc2c(c1)/C(=C\C(=O)Nc1ccc3ncccc3c1)C(=O)N2Cc1ccc(N)cc1 299860315 JBEYWSUXAREGFY-HZHRSRAPSA-N 450.498 4.395 10 1 JICF COc1ccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)cc1 1772577256 IDVFLIWLLOAZQZ-UHFFFAOYSA-N 489.403 4.139 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCCc3ccccc3)ncnc21 82179864 YWEUUXWBPIGOTB-UHFFFAOYSA-N 483.620 4.274 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1C 95598576 GOHZKSOCLHUXSS-HDICACEKSA-N 455.580 4.251 10 1 JICF CCN(CC)c1ccc(C=O)c(OCc2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)c1 1772594258 QVEFFNZBBXJECR-UHFFFAOYSA-N 494.551 4.340 10 1 JICF Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCCCC3)ccc3c2C(=O)c2ccccc2C3=O)cc1 82155511 ZNTMPXFGHOZUQS-UHFFFAOYSA-N 481.552 4.447 10 1 JICF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 587536056 QYUCZPLOJGKYRO-SXOMAYOGSA-N 458.466 4.403 10 1 JICF CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5ccncc5)CC4)c3[nH]2)cc1 49110877 MISIVIAMAATYRA-UHFFFAOYSA-N 492.425 4.171 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c12 587833346 MXYZOIKVXWGMOM-CCGUKBGLSA-N 498.304 4.068 10 1 JICF CC(C)(C)OC(=O)N(Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C[C@H]1CCCO1 587196995 GBFGMEJUFCQTBU-OAHLLOKOSA-N 461.518 4.254 10 1 JICF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1ccc(N)cc1 1772615978 JODGBKRCPNNYIC-UHFFFAOYSA-N 453.612 4.171 10 1 JICF O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1 1857743015 QIZMCSBSMVZTDR-UHFFFAOYSA-N 454.797 4.104 10 1 JICF [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)N2CCCCC2)COC(c2ccc(OCCCO)cc2)=N1 36375804 OUEKYWGYHKDPKO-AREMUKBSSA-N 477.565 4.029 10 1 JICF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535032 HVVVFMIVWVUBHV-NAKRPHOHSA-N 488.492 4.254 10 1 JICF COc1cc2c(cc1OC)[C@](c1cc(O)c(O)c([N+](=O)[O-])c1)(c1ccccc1F)N(C)[C@H](C)C2 962561756 DYOLIUDDXBHMJC-PWECECGKSA-N 468.481 4.331 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCCC(N)=O)ccc12 169318146 KGCVIHXWGRZJBQ-UHFFFAOYSA-N 494.573 4.156 10 1 JICF CCCn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 84615748 WYSZBXFHTCNTGP-UHFFFAOYSA-N 463.545 4.481 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C=[N+]=[N-])([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587744771 INSNCCIAUAKQFL-LCIZUOBNSA-N 453.356 4.018 10 1 JICF COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CCN(C)[C@@H](C)C(=O)O)(c1ccccc1)C2=O 28571084 LVLIPXUTHJTYCL-AMXDTQDGSA-N 450.318 4.114 10 1 JICF CC1=NN(C(=O)CN2CCCCC2)[C@H](c2cc(Br)cc(Br)c2O)C1 299864085 LWJNWROJQIIXOJ-HNNXBMFYSA-N 459.182 4.052 10 1 JICF COc1ccc2c(c1OC)[C@](c1cc(O)c(O)c([N+](=O)[O-])c1)(c1ccccc1F)N(C)[C@@H](C)C2 962573579 SQZSHTHCNYHIOI-SXBQZSJRSA-N 468.481 4.331 10 1 JICF CN1OC[C@@H]2CN(C(=S)NCCc3ccccc3)[C@H](c3ccc(N4CCCCC4)cc3)C[C@@H]21 72134114 NCYUSSKYSSDNFC-RNXOBYDBSA-N 464.679 4.403 10 3 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 587745125 GJVVDNCMLBZQGT-ASSNKEHSSA-N 464.335 4.131 10 1 JICF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(CCc3c(Br)ccc(O)c32)N1 962929891 VFCMCUSMRZTPTA-RDPSFJRHSA-N 482.330 4.441 10 1 JICF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nc(-c2cnn3ccc(Br)cc23)cs1 103299122 SDWPGKZBVXCVMB-UHFFFAOYSA-N 494.352 4.238 10 1 JICF Cc1cc(C)c(C)c(OC[C@]2(c3ccc(O)cc3O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963235892 WHQVVTHEAFYMQW-ABYGYWHVSA-N 484.552 4.493 10 1 JICF O=C(CNC(=O)Cc1ccccc1)/N=N/c1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12 96901206 SSDLNWGCFNMYIN-ZQHSETAFSA-N 470.485 4.093 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(N)=O)cccc12 29388703 ZERDOQVKHWHHDH-UHFFFAOYSA-N 470.938 4.264 10 1 JICF CCC(=O)C[C@]1(OC)Oc2cc(C=Cc3ccc(O)c(O)c3)oc(=O)c2C1=Cc1ccc(O)c(O)c1 2356664763 HQXJUCNURVOISN-MHZLTWQESA-N 492.480 4.278 10 1 JICF O=C1NN(C(=O)c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 40937495 NUAYBZAJADGLLP-KGENOOAVSA-N 477.314 4.125 10 1 JICF C[C@@]1(c2ccc(O)c(CN3CCOCC3)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961178 QZBCQZMXRJWSAT-DEOSSOPVSA-N 476.539 4.158 10 1 JICF CC1CCC2(CC1)C[C@]1(N[C@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccc(O)c(O)c1O2 963238716 WDZUNGOVRCKHGB-ZTIABTPESA-N 460.530 4.220 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(O)c(O)c12 587834299 RLHLVJFOZVOIHH-BGJPBQGDSA-N 454.295 4.370 10 1 JICF CC(C)(CCCCOCCc1ccc(N)cc1)CNCCc1ccc(O)c2[nH]c(=O)sc12 13524240 IKDQJCXGYNAXQI-UHFFFAOYSA-N 457.640 4.465 10 1 JICF O=C(c1ccccc1)c1ccccc1Nc1nc(N[C@H](CO)Cc2ccccc2)ncc1[N+](=O)[O-] 64516360 LCERCHFLKPCOBL-FQEVSTJZSA-N 469.501 4.375 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)cc(O)c(O)c12 587835159 VMZLIRBQSZPJLK-DJNLSKAYSA-N 470.294 4.076 10 1 JICF CN(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1Br 962691403 CNWDSTWYHOIKSB-NVXWUHKLSA-N 461.253 4.361 10 1 JICF O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)c1c2c(O)n(-c2ccc3c(c2)OCO3)c1O 169717961 XNOQIYAGTGAKGS-QFIPXVFZSA-N 467.433 4.011 10 1 JICF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587260354 VWJBVZAAODKRMK-FQEVSTJZSA-N 468.513 4.045 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccccc1)[C@H]2O 587850998 UBYUYCAIMYAUCU-BHGARQKDSA-N 486.337 4.272 10 1 JICF C[C@@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@H]1O 85593577 KZBVMTUCMLZJAW-FCTLNWHPSA-N 487.552 4.044 10 1 JICF biogenic,in-vitro COc1ccc(C[C@H]2c3ccc(N(C)C)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 474602567 BRBXGKSZXVUCFN-SANMLTNESA-N 473.617 4.228 10 1 JICF N[C@H](Cc1ccc(I)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587184424 BTFROXSREMXELC-QGZVFWFLSA-N 493.304 4.185 10 1 JICF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(O)cc1)c1ccc(O)c(O)c1O 587610044 PFRDRPIQKGKANI-RLWLMLJZSA-N 458.422 4.120 10 1 JICF Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1 1857742946 YBEAEJVYDYSFMW-UHFFFAOYSA-N 450.834 4.273 10 1 JICF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@]1(C=[N+]=[N-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341178 XYTBHCUMSDQKFK-TYBLODHISA-N 467.497 4.329 10 1 JICF C[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1CC1CC1 473235009 IXLMHBQYLIJKQI-OJXBSAKDSA-N 485.720 4.033 10 1 JICF CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 98081886 GPUARIBUZNJHSO-GCFMKTMMSA-N 499.512 4.386 10 1 JICF CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1 38842443 ILZXQHYLZGAXNI-UHFFFAOYSA-N 459.321 4.079 10 1 JICF Cc1nccn1-c1csc(-c2ccc(CCC(=O)O)n2-c2ccc(NS(C)(=O)=O)cc2)c1 84603827 JMKHUJJAZLVOMR-UHFFFAOYSA-N 470.576 4.089 10 1 JICF Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1Nc1ncnc2cnc(N3CC[C@@H](F)C3)nc12 148214028 FNQNSSOWWCNYLB-GOSISDBHSA-N 486.555 4.338 10 1 JICF CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103153637 GPUARIBUZNJHSO-QGGBWGCVSA-N 499.512 4.386 10 1 JICF O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)c1c2c(O)n(-c2ccc([N+](=O)[O-])cc2)c1O 169717963 GEQJOXOOHPGHJY-NRFANRHFSA-N 468.421 4.191 10 1 JICF Cc1c(C(=O)N[C@H](C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1 45337239 VGTVHFWBAOOPBO-JOCHJYFZSA-N 480.616 4.183 10 1 JICF COc1cc2c(cc1OC)[C@]1(C(c3ccc(O)c(O)c3)=COc3cc(O)ccc31)N(C)[C@@H](C)C2 962620839 AGPIGMQKUWYTBW-KUNJGFBQSA-N 461.514 4.374 10 1 JICF CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1 26839131 LMTQTHHZBBPTKH-UHFFFAOYSA-N 464.547 4.391 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)c(O)cc(O)c12 587835134 VEXHCIKDIKNEFH-WYVULQQZSA-N 470.294 4.076 10 1 JICF COc1cc2c(c(O)c1OC)[C@@]1(C=C(c3ccc(O)cc3)O2)NCCc2cnc3c(OC)cccc3c21 963052668 GBZFBSVEZNTLDI-LJAQVGFWSA-N 498.535 4.495 10 1 JICF Cc1cc(NS(C)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 84614480 NFEVAAXMHCVVQF-UHFFFAOYSA-N 464.547 4.027 10 1 JICF CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)Cn1cnc2ccccc21)c1ccc(N)cc1 140324717 RGMAIYVVRUOTIC-QHCPKHFHSA-N 461.591 4.369 10 1 JICF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)c(O)cc(O)c21 587348790 DTBCBKCQMOAJTP-QDPGVEIFSA-N 484.435 4.495 10 1 JICF Cc1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(Br)c3)CC1)C(C)(C)C2 26159979 RDYYPHLYFFQNMZ-XMMPIXPASA-N 486.454 4.333 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587678570 OHUJFDMYZUYSOL-VPTHRUTESA-N 473.136 4.467 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(O)c1O 587834621 SPFUZOLVSNQJDT-BGJPBQGDSA-N 454.295 4.370 10 1 JICF COc1cc2c(cc1OC)[C@](c1cc(O)c(O)c([N+](=O)[O-])c1)(c1ccccc1F)N(C)[C@@H](C)C2 962561760 DYOLIUDDXBHMJC-SXBQZSJRSA-N 468.481 4.331 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N)ccc(O)c12 587745006 IVLZGWRRFMOADX-RULNZOCKSA-N 453.311 4.247 10 1 JICF Cc1ccc(C)c(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 253916490 FFCPMGYQUZQPSE-UHFFFAOYSA-N 487.607 4.002 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N)ccc(O)c12 587745003 IVLZGWRRFMOADX-BGJPBQGDSA-N 453.311 4.247 10 1 JICF COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1cc(Br)ccc1O)N(C)[C@H](C)C2 962632180 OVOQXLBCTVFLLI-DMZKTXOQSA-N 464.356 4.157 10 1 JICF COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(C4CCNCC4)cc3)cc2)c1O 103266537 RFWWUFKOSJHTCL-UHFFFAOYSA-N 467.591 4.281 10 1 JICF COc1cc([C@H]2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2OC)ccc1O 40896422 UDLWPWHEHICKFH-LJQANCHMSA-N 465.531 4.369 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)s1 95598585 FVWTXJONMLUAOR-CALCHBBNSA-N 472.636 4.115 10 1 JICF COc1cc2oc(=O)ccc2cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12 1772570184 ZEKIWKMXEKXSSW-UHFFFAOYSA-N 460.394 4.064 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c21 586955971 XMLNXOGDVUUKRS-UHFFFAOYSA-N 477.929 4.053 10 1 JICF COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(OC)c3)c3ccccc23)cc1 473151542 QDYOWSKLZIUOND-UHFFFAOYSA-N 498.582 4.459 10 1 JICF COc1ccc(OC)c(C(=O)C[C@@]2(c3cc(C)ccc3O)NCCc3c(C(=O)O)cccc32)c1 963126618 WFSVAPSXRIHMNZ-HHHXNRCGSA-N 461.514 4.078 10 1 JICF CC1=NN(c2ccc(P(=O)(O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 1857549257 ZQPADARKEGNUFA-UNOMPAQXSA-N 481.401 4.081 10 1 JICF CCc1c(C(=O)OC)cc2c(c1O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O 28973487 NFJVYTZFJNVKBA-UHFFFAOYSA-N 454.862 4.346 10 1 JICF biogenic,in-vivo CS(=O)(=O)NCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 84689844 HTLFOQDQYSERRT-UHFFFAOYSA-N 452.576 4.103 10 1 JICF COc1ccc2[nH]cc(CCCCN3CCN(c4cc(OC)c(OC)c(OC)c4)CC3)c2c1 13582410 CGBJTVRUDYBOKU-UHFFFAOYSA-N 453.583 4.347 10 1 JICF CN(C)C(=O)C(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1 146995577 DORQWLQRKMCLIB-UHFFFAOYSA-N 485.993 4.133 10 1 JICF COc1ccc(N2CCN(C(=O)c3cc(Cc4nnc(O)c5ccccc45)cc(F)c3F)CC2)cc1 1857631471 TYECQHFUCGPTEK-UHFFFAOYSA-N 490.510 4.175 10 1 JICF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3Oc4cc(O)c(O)cc4C(c4ccccc4)=C3CC1=O)O2 587410541 XMQOUHLJCVPFAN-MUUNZHRXSA-N 467.477 4.444 10 1 JICF Cc1cc([C@@]2(C(=O)O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)n1-c1ccc(Cl)c(Cl)c1 962906856 ZOQXAOWNMXJSFZ-REWPJTCUSA-N 477.319 4.467 10 1 JICF CC(C)CNc1ncnc2c1nc(-c1ccc(N3CCCC3)cc1)n2CCCN1CCCC1=O 82177917 MYSPZBAFEHZKPW-UHFFFAOYSA-N 461.614 4.174 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c12 587832102 JHWKIKYDLBEILA-CCGUKBGLSA-N 498.304 4.068 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc2cccc(Cl)c12 95598625 QHCJNMSTDWRSBJ-IYBDPMFKSA-N 459.999 4.489 10 1 JICF CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)[C@H]2N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O2)cc1 31898629 IFOLTTSPRPHBHQ-FLQIUFOISA-N 480.568 4.089 10 1 JICF COc1cc([C@H](CCC(C)C)CC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O 85626251 OIQNSRFAYSAUOB-UYAOXDASSA-N 460.567 4.167 10 1 JICF biogenic,in-vitro CN(C)C(=O)Cc1nn(-c2ccc(OCCCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C 473111219 ABZIJZLLUATJMX-UHFFFAOYSA-N 484.959 4.290 10 1 JICF CCOC(=O)CCN1C(=O)/C(=C/N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)SC1=S 653891083 CBTLPXQYGKQDCA-CBAAQYGVSA-N 481.599 4.198 10 1 JICF CCCN1[C@H](C)Cc2ccccc2[C@@]12C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 963238161 HYZMETUZLLUKKJ-GLQNBZAPSA-N 461.514 4.112 10 1 JICF NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 15937511 TZJDSTPGTHQXPB-GOSISDBHSA-N 489.370 4.084 10 3 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1 29125202 JNDAIWYJGFLAII-CALCHBBNSA-N 457.621 4.411 10 1 JICF CS(=O)(=O)NCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 84711306 JONMHNRESOCIAZ-UHFFFAOYSA-N 466.603 4.493 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@H]3c4cc(OC)c(OC)cc4C[C@@H](C)N3C)cc2[N+](=O)[O-])CC1 962615541 AAWLKHPRIOEZOH-QUGAMOGWSA-N 497.592 4.357 10 1 JICF CCOC(=O)C[C@]1(c2ccc(OC)cc2O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953685 KDHPRSJZKRAZFS-DEOSSOPVSA-N 479.495 4.268 10 1 JICF CN(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2nsnc12 963189018 VKLHCSILAWECQK-NHYWBVRUSA-N 456.877 4.118 10 1 JICF CCOC(=O)C1(Oc2ccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)cc2)CCC1 1772621372 HHBDNXYUXIEYBG-UQBPGWFLSA-N 466.578 4.406 10 1 JICF CN(C)c1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@H](CO)[C@H]1O2 95867069 MRJCPWMBHXTRFB-ZVFGGPEJSA-N 488.584 4.246 10 1 JICF O=C1[C@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1CCc1ccccc1 15303362 FEUIRKRPDBCGBB-VJBWXMMDSA-N 485.923 4.073 10 1 JICF Cn1cc2c(n1)CCc1c-2c2c(c3c4cc([C@@H]5CCCCO5)ccc4n(CCCO)c13)CNC2=O 49036579 PMUHQDLLPQQYNK-QHCPKHFHSA-N 470.573 4.161 10 1 JICF [N-]=[N+]=NCc1ccccc1C[C@]1(C(N)=O)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 36375853 IAERBWFZTBHOMC-IGKIAQTJSA-N 485.544 4.243 10 1 JICF COc1cc2c(cc1OC)[C@@]1(C(c3ccc(O)c(O)c3)=COc3cc(O)ccc31)N(C)[C@@H](C)C2 962620844 AGPIGMQKUWYTBW-QZXCRCNTSA-N 461.514 4.374 10 1 JICF C[C@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCCN3CCN(C)CC3)cc2)C1 20489494 CETSUNMEKRRADT-QFIPXVFZSA-N 456.634 4.246 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181188 HJCMIFDLGMETNN-UHFFFAOYSA-N 490.011 4.495 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc(O)c1C(=O)c1cccc(O)c12 587833249 MPVNTJRIGMFVDY-RULNZOCKSA-N 454.295 4.370 10 1 JICF Cc1ccc2ccccc2c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O 45349203 DRMPLDPYHSZKRC-UHFFFAOYSA-N 458.495 4.496 10 1 JICF Cc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 73313462 YRLSAFQKZKLUFT-WDZFZDKYSA-N 484.506 4.071 10 1 JICF COc1c(C(=O)O)c(O)c(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2occc12 64516731 VWLNCCWTZXUFTM-WCWDXBQESA-N 468.447 4.456 10 1 JICF O=c1c2cn[nH]c2c2ccc(-c3cccnc3N3CCCN(C4CC4)CC3)cc2n1CC(F)(F)F 205533440 NFJOTHOSRGLZRD-UHFFFAOYSA-N 482.510 4.177 10 1 JICF COc1cc(F)c(C(=S)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1 14945537 TXYDVOWCSZIRIZ-UHFFFAOYSA-N 459.424 4.479 10 1 JICF COC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 26845683 IPIORSYBBXMRHS-UHFFFAOYSA-N 450.520 4.229 10 1 JICF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccc(N)cc1 82213726 HSHLPNSGQBOJQS-QNEPLQFESA-N 463.622 4.335 10 1 JICF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586973454 OQHJUXPUWBWGPS-NRFANRHFSA-N 455.539 4.449 10 1 JICF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)C(F)(F)C1 587132729 UCZKDELPAXYFKV-HNNXBMFYSA-N 453.445 4.308 10 1 JICF COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2cccc([N+](=O)[O-])c2)cc(OC)c1OC 89455183 WIZUWKDFJCCRGS-NRFANRHFSA-N 480.517 4.374 10 1 JICF COc1ccc2nc(NS(=O)(=O)c3ccc(NCc4cccc(OC)c4O)cc3)sc2c1 103266559 OFKPCFOWCAYUCL-UHFFFAOYSA-N 471.560 4.432 10 1 JICF CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cccc(Cl)c3)c(F)c2)CC1 147231047 LDFTZULJJPURSR-UHFFFAOYSA-N 494.032 4.032 10 1 JICF CC(=O)N1CCC2(CC1)CN(c1ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc1)C2 147235263 CTHBZZDNZDFIAF-UHFFFAOYSA-N 483.678 4.123 10 1 JICF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(O)c(O)c21 587607879 IQUNKCBWTVYQLU-AJTFRIOCSA-N 452.418 4.253 10 1 JICF CCOC(=O)C[C@@]1(c2ccc(OC)cc2O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953688 KDHPRSJZKRAZFS-XMMPIXPASA-N 479.495 4.268 10 1 JICF CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1 26847389 ZBYMFWFDRZVBGG-UHFFFAOYSA-N 450.520 4.001 10 1 JICF CCOC(=O)/C=C/c1ccc(NC(=O)c2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1 29552097 AZTISYSXMSBKJP-FMIVXFBMSA-N 477.605 4.412 10 1 JICF Cc1cccc(NC(=O)Cn2c(O)c(/N=N/C(=O)C(=O)NCc3ccccc3)c3ccccc32)c1 101038238 DCIGLQBJDLELGE-QVIHXGFCSA-N 469.501 4.221 10 1 JICF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1c(F)ccc([N+](=O)[O-])c1O 963915106 LBIKWMHQZVUCQU-JLTOFOAXSA-N 460.458 4.474 10 1 JICF Nc1scc(CN2CCN(c3ccc4c(c3)OCO4)CC2)c1C(=O)c1ccc(Cl)cc1 40861942 VETJLOKKGTWBFO-UHFFFAOYSA-N 455.967 4.266 10 1 JICF COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2cccc(N)c2)cc(OC)c1OC 87722077 IHOKTZXWKOMHBF-NRFANRHFSA-N 450.535 4.048 10 1 JICF Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@]21NCCc2cc(-c3ccccc3)ccc21 962672572 YNZNSPPZJDLTDJ-NLDZOOGBSA-N 483.520 4.060 10 1 JICF COc1cc(C/N=N/c2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O 169690709 UFFGVCHGPJLALH-QCWLDUFUSA-N 477.525 4.361 10 1 JICF COc1cccc2cc3c(nc12)[C@]1(C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21)NCC3 963041566 XYDFQKPOQRWJAQ-WNCULLNHSA-N 456.498 4.273 10 1 JICF Cc1cccc2c1cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C(=N)N)c1 1490439 WIMHXWXNMBNFDL-UHFFFAOYSA-O 454.598 4.409 10 1 JICF O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)SC1=S 73224260 WBWOJMWXHFYEFL-YVLHZVERSA-N 455.948 4.479 10 1 JICF Cc1c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(C(F)(F)F)cc(-c2ccccc2)[n+]1[O-] 34892874 ZGFBHWLVMLOEPQ-UHFFFAOYSA-N 474.351 4.351 10 1 JICF CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)[C@H]2N[C@H](Cc3c[nH]c4ccccc34)C(=O)O2)cc1 73369477 IFOLTTSPRPHBHQ-BJAPSNHXSA-N 480.568 4.089 10 1 JICF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(N3CCC(O)CC3)cc2)N1 963184671 STQWFRBEUZVUHJ-VQTJNVASSA-N 454.876 4.008 10 1 JICF CC(=CCc1cc(O)c(O)c(C=O)c1OS(=O)(=O)O)CCC=C(C)CCC[C@@H](C)C(=O)O 2356496271 HHBAIXJIYFIBGE-MRXNPFEDSA-N 470.540 4.198 10 1 JICF O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1 45497458 FWDSENPOIMMHCW-HHHXNRCGSA-N 475.608 4.340 10 1 JICF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586965616 TYNGEUKJUQQIEC-UHFFFAOYSA-N 460.567 4.394 10 1 JICF CC(=O)c1ccc2c(c1)[C@](C)(c1cc(F)cc([N+](=O)[O-])c1O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637730 YBJBZKLTQVYIQR-YADARESESA-N 488.468 4.152 10 1 JICF COc1ccc([C@@H]2[C@@H](C(=O)N(C)Cc3ccc(F)cc3)OC(=O)N2c2cccc(F)c2)c(O)c1 29130131 CLCPHEJFIKWIHH-PKTZIBPZSA-N 468.456 4.404 10 1 JICF CC1=C(c2ccc3nc([C@@H]4Nc5c(C)cc([N+](=O)[O-])cc5[C@@H]5C=CC[C@@H]54)[nH]c3c2)NNC(=O)C1 587275843 HACFGMYLYHMKRF-XVTZWQNCSA-N 456.506 4.362 10 1 JICF COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12 1772644782 RXFRSYPGSGVXIW-UHFFFAOYSA-N 463.506 4.216 10 1 JICF COc1cc(Br)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1C 73293717 HBAPBDUHRZZQIG-UHFFFAOYSA-N 457.324 4.340 10 1 JICF CCc1ccc2c(c1)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)[C@H](c1ccc(O)c(O)c1)O2 587456503 WDPYQYVGLJZCLL-BOVDGQEDSA-N 458.466 4.015 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@@H]3c4c(ccc(OC)c4OC)C[C@H](C)N3C)cc2[N+](=O)[O-])CC1 962625331 LXNCMYATIWNIIE-SSOJOUAXSA-N 497.592 4.357 10 1 JICF CN1c2ccc(OC(=O)NCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3[C@H]21 1857568369 IIYCFZYZEBPHEH-NDEPHWFRSA-N 468.601 4.340 10 1 JICF Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4ccc([N+](=O)[O-])s4)c3nc12 5845746 ZRUCMDVGLVKKHQ-UHFFFAOYSA-O 464.571 4.255 10 1 JICF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3Oc4cc(O)c(O)cc4C(c4ccccc4)=C3CC1=O)O2 587410542 XMQOUHLJCVPFAN-NDEPHWFRSA-N 467.477 4.444 10 1 JICF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1COCCOCCOCCN=[N+]=[N-] 961785999 OULLAPAOFFRLNK-NRFANRHFSA-N 475.590 4.239 10 1 JICF COC(=O)c1c(OC(C)=O)ccc2c1c1c(n2Cc2ccccc2)C(=O)c2ccccc2C1=O 1663210 YAGUWVJPVWWJDJ-UHFFFAOYSA-N 453.450 4.177 10 1 JICF Oc1cc([C@H]2OCc3cc(O)c(O)c(Br)c32)c(Br)c(Br)c1O 13379392 VPLSCECMILOJAG-CQSZACIVSA-N 496.933 4.416 10 1 JICF biogenic C/C(=C\Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)O)CC/C=C(\C)CCC[C@H](C)C(=O)O 238787267 HHBAIXJIYFIBGE-HRDRNVQESA-N 470.540 4.198 10 1 JICF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@]1(C=[N+]=[N-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341171 XYTBHCUMSDQKFK-DNRQZRRGSA-N 467.497 4.329 10 1 JICF O=c1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1Cc1cc(-n2ccnc2)ccc1O 28603971 GRDBOUMEDXLDAR-UHFFFAOYSA-N 470.329 4.481 10 1 JICF COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(N)cc2)cc(OC)c1OC 29315547 UTQNVLOJXBAYNY-OAQYLSRUSA-N 450.535 4.048 10 1 JICF Cc1oc2c3c(ccc2c(=O)c1Br)C(=O)c1ccc(Br)c(O)c1C3=O 29038299 LWLNENVJPZQTDS-UHFFFAOYSA-N 464.065 4.107 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C=[N+]=[N-])([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587745893 KPMOFTVUJGDZHO-VHPWJVAPSA-N 453.356 4.018 10 1 JICF COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCOCC3)o2)cc1OC 1857602649 ZZJMPYZXFFRHBS-UHFFFAOYSA-N 451.401 4.156 10 1 JICF Cc1ccc(C)c(NC(=S)/N=N/c2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 96901982 FFCPMGYQUZQPSE-OCOZRVBESA-N 487.607 4.002 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587678569 OHUJFDMYZUYSOL-PWJLMRLQSA-N 473.136 4.467 10 1 JICF COc1nc2ccccc2nc1N1CCN(CCc2ccc(-c3nc(N)sc3C)cc2)CC1 98085119 OIWIUHMZFKREIF-UHFFFAOYSA-N 460.607 4.017 10 1 JICF COc1cc2c(cc1OC)[C@@]1(C(c3ccc(O)c(O)c3)=COc3cc(O)ccc31)N(C)[C@H](C)C2 962620850 AGPIGMQKUWYTBW-RXAIFQJESA-N 461.514 4.374 10 1 JICF COc1ccc2c(c1OC)[C@H](c1cc(C=O)cc(C)c1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777845 QRLSLYKTIHIZCJ-VWLOTQADSA-N 498.535 4.369 10 1 JICF COc1cc(C(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccc(N3CCCCC3)cc2)cc(OC)c1OC 95567049 KOCKXNZDZITNAB-XWGVYQGASA-N 495.620 4.152 10 3 JICF Nc1ccc(Cc2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1 95589437 BQAGPJNWXSERCJ-UHFFFAOYSA-N 499.548 4.208 10 1 JICF CN(C)c1ccc(CNC(=O)c2nc(Br)c3cccnc3c2N[C@H]2CC[C@H](N)CC2)cc1 254134076 KEEFQVUNBAEVIL-QAQDUYKDSA-N 497.441 4.070 10 1 JICF CSc1ccc(S(=O)(=O)NCc2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1[N+](=O)[O-] 586940899 JRUMYQCTZWSKQC-UHFFFAOYSA-N 485.547 4.046 10 1 JICF CCc1ccc2c(c1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)[C@H](c1ccc(O)c(O)c1)O2 587456508 WDPYQYVGLJZCLL-NREPNLDQSA-N 458.466 4.015 10 1 JICF CC(=O)Oc1c(-c2ccc(O)cc2)c(OC(C)=O)c2oc3cc(O)c(O)cc3c2c1OC(C)=O 14645690 DTOIFOOSMQSUBD-UHFFFAOYSA-N 466.398 4.146 10 1 JICF endogenous,in-man Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)c2nsnc12 35065152 GDPMJIAZTSZSGW-UHFFFAOYSA-N 495.424 4.189 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)c(O)cc(O)c12 587834072 QNIGBSRPLNEUJS-DJNLSKAYSA-N 470.294 4.076 10 1 JICF O=C(Oc1ccc(-c2ccc(OC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1)c1cc(O)c(O)c(O)c1 84730267 ZLTRQEIZUNCSEY-UHFFFAOYSA-N 490.420 4.026 10 1 JICF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCc1ccc(N)cc1 82213727 HSHLPNSGQBOJQS-GFGWEFOGSA-N 463.622 4.335 10 1 JICF CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](C)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 28568486 KPYZHVNAFZTKMQ-REWPJTCUSA-N 465.377 4.329 10 1 JICF COc1ccc2c(c1)[C@@]1(C(=O)c3ccc(O)c(O)c3O[C@@H]1c1ccc(O)cc1)N(C(C)C)CC2 962092153 PDZIZAITWLGMHT-SXOMAYOGSA-N 461.514 4.290 10 1 JICF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)[C@H](c2ccccc2)c2nnn[nH]2)cc1 13732569 PBIGCYDVMQOVKU-XMMPIXPASA-N 452.566 4.398 10 1 JICF CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2 29467966 LDZGAMNZMSXJDP-FTJBHMTQSA-N 463.486 4.107 10 1 JICF CN(C)CCCCCCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O 1772657587 VEGUQMDBTGIDJN-UHFFFAOYSA-N 498.377 4.151 10 1 JICF COc1cc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c(O)c([N+](=O)[O-])c1 963833933 ZFMFFTIFVAOWSR-QVKFZJNVSA-N 472.494 4.343 10 1 JICF O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 1857637483 RSOUYEFZOJGLDP-OWOJBTEDSA-N 483.037 4.369 10 1 JICF CC(=O)Nc1ccc2c(Nc3ccc(N(C(C)=O)S(C)(=O)=O)cc3)c3ccccc3nc2c1 26842933 UHNOKNMMFBGVCT-UHFFFAOYSA-N 462.531 4.403 10 1 JICF Cc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)Nc3ccccc32)C12C(=O)c1ccccc1C2=O 64559133 FAHOBWWZJZJNNG-LXWOLXCRSA-N 466.562 4.380 10 1 JICF C[C@H](C(=O)N=Nc1c(O)n(C)c2ccc(Br)cc12)n1cnc2ccccc2c1=O 299813205 IJCSFYSPCKRNGU-LLVKDONJSA-N 454.284 4.228 10 1 JICF O=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCC2)cc1 653837898 LDHAGULOSJFYCG-UHFFFAOYSA-N 468.509 4.088 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21c2cccc(Br)c2CCN1C 963278303 AHUAWYSQOSXCEF-XMMPIXPASA-N 466.331 4.199 10 1 JICF COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@H](N(C)Cc1ccccc1O)CC2 14712622 BCLNSCANEYUCEO-HXUWFJFHSA-N 463.530 4.270 10 1 JICF biogenic O=C1[C@@H]2[C@H](c3ccccc3)NC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 28764178 UXPTXBKAXWFVIX-ACRUOGEOSA-N 491.330 4.262 10 1 JICF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(O)cc21 238763411 OAIJXTDQJIUEGV-NVVBAYIOSA-N 450.579 4.496 10 1 JICF C[C@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@@H]1O 2356321687 KZBVMTUCMLZJAW-BHAWFMJASA-N 487.552 4.044 10 1 JICF CC(C)=C[C@H](O)c1c(-c2cc(O)c(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 205483005 ZCGDULRJCFDOQU-KRWDZBQOSA-N 452.459 4.466 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c21 586969912 QHCOBXKVHSKAAE-UHFFFAOYSA-N 482.477 4.409 10 1 JICF CCOC(=O)c1ccc(NC(=O)c2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1 29561941 WLNLSBBQWJUFNS-UHFFFAOYSA-N 451.567 4.013 10 1 JICF Oc1cc(O)c2c(c1)[C@@H]1[C@H](c3ccc(O)c(O)c3)c3c(O)cc(O)cc3[C@H]1[C@@H]2c1ccc(O)c(O)c1 257506920 OUDYWAFAPCRIEI-CDORBJOZSA-N 486.476 4.490 10 1 JICF COc1ccc(N2CCC3(CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c23)cc1 963186698 VNEOKKYCAKXDCU-QGZVFWFLSA-N 454.876 4.462 10 1 JICF CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(N)cc1 29559419 AGHGHSOXOUVQAR-DQEYMECFSA-N 486.701 4.056 10 1 JICF COc1ccc2c(c1OC)[C@@](c1cc(O)c(O)c([N+](=O)[O-])c1)(c1ccccc1F)N(C)[C@@H](C)C2 962573577 SQZSHTHCNYHIOI-HWRSSNJWSA-N 468.481 4.331 10 1 JICF O=c1ccc2ccc(OC[C@H](O)CSc3nnc(-c4ccco4)c(-c4ccco4)n3)cc2o1 1857614260 NJKWWVOFBDZNSG-HNNXBMFYSA-N 463.471 4.030 10 1 JICF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(O)c(O)c21 587607894 IQUNKCBWTVYQLU-WXVAWEFUSA-N 452.418 4.253 10 1 JICF COc1cccc(OC[C@@H](O)[C@H]2OC(=O)N(c3cccc(F)c3)[C@@H]2c2ccc(OC)cc2O)c1 29130254 SANTUYKHLCMWKE-WXFUMESZSA-N 469.465 4.055 10 1 JICF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(O)cc21 15150961 HGQNZTBYUKKJLH-CQOCVSQPSA-N 452.595 4.337 10 1 JICF in-vitro O=C(O)CC[C@]1(c2cc(F)ccc2O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964005 YSYNBIGZITZIQQ-QFIPXVFZSA-N 453.432 4.310 10 1 JICF CCCc1c(O)ccc2c1O[C@@](CSc1nc(C)cc(O)n1)(c1ccc(O)c(O)c1)CC2=O 587493089 QOLYGVWFALBXHP-DEOSSOPVSA-N 468.531 4.213 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@@H]3c4c(ccc(OC)c4OC)C[C@@H](C)N3C)cc2[N+](=O)[O-])CC1 962625321 LXNCMYATIWNIIE-CRICUBBOSA-N 497.592 4.357 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)ccc(O)c12 587830492 CRFZNFPYDKZGBD-BSNNYGBQSA-N 454.295 4.370 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(O)c1O 587834624 SPFUZOLVSNQJDT-BSNNYGBQSA-N 454.295 4.370 10 1 JICF CC(C)(C)OC(=O)N1[C@H](c2cc(Br)cc(Br)c2O)SC[C@H]1C(=O)O 45321157 PPNABWXSABAUJU-JQWIXIFHSA-N 483.178 4.353 10 1 JICF Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccccn3)cc2)o1 166310126 HKUJRYUUZIBDTD-UHFFFAOYSA-N 454.895 4.125 10 1 JICF CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc2c1 26844456 QDIJHATUPLOBJA-UHFFFAOYSA-N 465.491 4.370 10 1 JICF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(N)cc1 82196569 SNZCCCVGJJIHDU-SIEBVTTCSA-N 499.611 4.183 10 1 JICF COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(O)c(C)cc(C)c4C[C@H]3c3ccccc3)CC2)c1 26168561 BKIQUFALMKIATI-WNJJXGMVSA-N 485.628 4.337 10 1 JICF C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)C[C@@H](C)O1 113622342 WCYHTZUDYMHFAV-CALCHBBNSA-N 485.993 4.380 10 1 JICF Cc1cccc2c1[C@@](C)(c1ccc(N3CCNCC3)c(F)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963914224 FXFGPANNNWHBAK-LYZGTLIUSA-N 497.611 4.444 10 1 JICF CNC(=O)Cn1c2c(c3ccccc31)CN(CCCC[C@]13CCCc4cccc(c41)NC3=O)CC2 1857587306 LWPRHAHYQCZEQP-LJAQVGFWSA-N 470.617 4.142 10 1 JICF CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(C(F)(F)F)cc3)=NC2=N1 473133964 ABPQRWDTRBBZQS-LJQANCHMSA-N 488.539 4.051 10 1 JICF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2c(O)cccc2Br)N1 962929806 UIJPXPCSEJZUEL-RXVVDRJESA-N 456.292 4.341 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)c(O)cc(O)c12 587834074 QNIGBSRPLNEUJS-SDWAUSNYSA-N 470.294 4.076 10 1 JICF CC(=O)N1CCC([C@@]2(c3cc(F)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587731312 LDZHZMKQVUNRMM-JCQPUDPBSA-N 479.365 4.469 10 1 JICF COc1ccc2c(c1OC)[C@](C)(c1ccc(N(C)C)cc1O)N(C(=O)c1ccccc1N)CC2 963146284 XTGSORAAQMUBIP-MHZLTWQESA-N 461.562 4.020 10 1 JICF CNc1ccc(NCCO)c2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587514936 YJNWZOJVUYVSQA-GDLZYMKVSA-N 468.553 4.465 10 1 JICF O=S(=O)(c1ccccc1)c1ccc(Cn2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1 1916192 NUANNPSQWPDWIN-UHFFFAOYSA-N 461.495 4.498 10 1 JICF CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)/N=N\c1c(O)[nH]c2ccc(Br)cc12 13523733 WLDDBNZZUHCFIH-QPLCGJKRSA-N 473.327 4.480 10 1 JICF CN1C[C@H](CNC(=O)c2ccc(I)cc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 103297516 GOMHITNNDDSFMY-ZAOYMGCJSA-N 499.396 4.173 10 1 JICF COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CCN(C)[C@H](C)C(=O)O)(c1ccccc1)C2=O 28571340 LVLIPXUTHJTYCL-IPQOISQHSA-N 450.318 4.114 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1 587822222 LZNPUGQULSFSBJ-XFNZEKPQSA-N 460.299 4.237 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@H]3c4c(ccc(OC)c4OC)C[C@H](C)N3C)cc2[N+](=O)[O-])CC1 962625325 LXNCMYATIWNIIE-GKVSMKOHSA-N 497.592 4.357 10 1 JICF O=S(=O)(Nc1cccc(Oc2ccccc2)c1)N1CCC(NCc2ccccc2O)CC1 28529785 GXJYTKZEZLRQTD-UHFFFAOYSA-N 453.564 4.095 10 1 JICF O=C1[C@H](C(=S)Nc2ccc(S(=O)(=O)O)cc2)SC(=S)N1c1cccc(C(F)(F)F)c1 40981036 KXCIVRCOEADBKW-ZDUSSCGKSA-N 492.547 4.125 10 1 JICF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)c[n+]1[O-] 113624341 QAITWIBIJLYZQJ-UHFFFAOYSA-N 460.939 4.101 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccccc1)Oc1cc(O)cc(O)c12 587836277 ZOQZCLVFOXOTDG-AQZJZZMPSA-N 484.321 4.480 10 1 JICF COc1cc(O)c([C@]2(Cc3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(OC)c1 963465497 CQKLLNPNSLOUSA-AFMDSPMNSA-N 483.948 4.162 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@@]2(C)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962621792 IRIDVSRTUMKPSB-YTEVENLXSA-N 464.356 4.098 10 1 JICF Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)c(CN3CCCC3)c(O)c(c1-4)C2=O 1857630771 RRKPXCRTACJXKI-UHFFFAOYSA-N 459.498 4.252 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1ccccc12 587833558 NPULOOUOAQJURH-SOUNUNBUSA-N 484.321 4.480 10 1 JICF O=C(O)CC[C@@]1(c2cc(F)ccc2O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963999 YSYNBIGZITZIQQ-JOCHJYFZSA-N 453.432 4.310 10 1 JICF CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5ccccc5)CC4)c3[nH]2)cc1 49109461 ATFCZBWLRVVWDU-UHFFFAOYSA-N 490.011 4.105 10 1 JICF COc1ccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)cc1 73142015 QZCWDXQPDVWPIR-RUZDIDTESA-N 492.591 4.212 10 1 JICF CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(C3CN(c4ccc5c(c4)OCCO5)C3)cc2)s1 149956437 ILVIEFRCMFHLLO-HNNXBMFYSA-N 492.601 4.276 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(O)c(O)c12 587835256 VVCKPAUEYAGYNF-BSNNYGBQSA-N 454.295 4.370 10 1 JICF CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1 43015477 OWNLZAUOVGUCBX-UHFFFAOYSA-N 456.520 4.199 10 1 JICF CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103273140 AZLNCKDZIKWRQW-QGGBWGCVSA-N 499.512 4.386 10 1 JICF COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12 1772640829 BOQWFKMQRKXDTI-UHFFFAOYSA-N 463.506 4.216 10 1 JICF CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 1857750850 YXKCALRLJVGFHL-ONEGZZNKSA-N 471.026 4.227 10 1 JICF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95852619 QSGCCBXTIZPHMD-HOZJOUCCSA-N 494.463 4.412 10 1 JICF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccc(O)cc1O[C@H]2c1ccc(O)c(O)c1 587536055 QYUCZPLOJGKYRO-SVBPBHIXSA-N 458.466 4.403 10 1 JICF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)CC2)cc1 586954189 CALKIEBMZISXAK-UHFFFAOYSA-N 485.565 4.215 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c21 587150916 VJOSFKYAHMUTMH-AWEZNQCLSA-N 457.436 4.133 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)cc(O)c(O)c12 587834003 QBWKSMDAPOEFEW-VCGICTTQSA-N 470.294 4.076 10 1 JICF CCOC(=O)[C@@]1(F)C[C@@H]1C(=O)N[C@@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149645835 ZLWJFCAGVUXHNN-YXLARRHKSA-N 494.607 4.418 10 1 JICF CCc1ccc2c(c1)C(=O)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)[C@H](c1ccc(O)c(O)c1)O2 587452602 FPCGWQCTPBZALX-SOLYNIJKSA-N 458.466 4.172 10 1 JICF C[n+]1c(C=C2C=CN(CC(=O)NCCN3CCCCC3)c3ccccc32)sc2ccccc21 1857559589 DHJAUOUQXUYSNZ-UHFFFAOYSA-O 459.639 4.202 10 1 JICF Cc1c(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)sc2c1C(=O)N1CCC=C1N2 587030005 VQHLWVMKNWNNDA-UHFFFAOYSA-N 452.495 4.488 10 1 JICF COc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1857588121 YVKUUWHTLUZQMB-UHFFFAOYSA-N 468.605 4.074 10 1 JICF Cc1cc(C)c(O)c([C@]2(CC3CC(=O)NC(=O)C3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587797231 RGOWXIUVBOBWED-LFPIHBKWSA-N 489.385 4.131 10 1 JICF COc1ccc(N2CCN(C[C@H](O)COc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 53175378 BVVGEXYFWQTWPU-MHZLTWQESA-N 487.644 4.210 10 1 JICF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3ccco3)C2)cc1 792033 OXDNQMZSRNJUEE-ZEQRLZLVSA-N 475.589 4.276 10 1 JICF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(N(C)C)cc2C1=O 95849973 MFZVISJYBZETPX-NXMSCROESA-N 493.570 4.124 10 1 JICF O=C(Oc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)c(-c2ccccc2)c1)c1cc(O)c(O)c(O)c1 84688013 GINCPJLMSHLAQW-UHFFFAOYSA-N 490.420 4.026 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c12 587833351 MXYZOIKVXWGMOM-VKTRGTBVSA-N 498.304 4.068 10 1 JICF Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3cc(Cl)ccc32)cc1 1857764477 IDMJYKJXFYOQRE-MFOYZWKCSA-N 457.964 4.332 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)ccc(O)c12 587834533 SCFXWJZGWVOAGM-QVQLBTGDSA-N 454.295 4.370 10 1 JICF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)cc(O)c(O)c21 587357591 UQWGBVBBSZXIFS-FIPFOOKPSA-N 484.435 4.495 10 1 JICF Cc1c(CCN2CCOCC2)c2cc(Br)ccc2n1CC(=O)NC1CCCCC1 1857580672 AARPTFDUUIRIRQ-UHFFFAOYSA-N 462.432 4.036 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N)ccc(O)c12 587748347 WJIVSCMXIVZKHB-BGJPBQGDSA-N 453.311 4.247 10 1 JICF COc1cc([C@@H](CCC(C)C)CC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O 2356371702 OIQNSRFAYSAUOB-AZUAARDMSA-N 460.567 4.167 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3c(O)ccc4oc5cccc(O)c5c(=O)c34)c(O)c1C2=O 15211673 MGWIHTRFLGNLSV-UHFFFAOYSA-N 496.427 4.225 10 1 JICF biogenic Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3O)C2)c(C)c1Cl 73386554 WXEFPXUPLWBEIJ-IBGZPJMESA-N 471.966 4.371 10 1 JICF O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 299838227 MMJGLRFRJFOMJH-SWGQDTFXSA-N 450.485 4.323 10 1 JICF COc1cc2c3c(c1)O[C@@](CSc1nc4ccc(OC)cc4[nH]1)(c1ccc(O)c(O)c1)[C@@H](C2)C3=O 587449377 OQKKPWCDVKECBX-QLXKLKPCSA-N 490.537 4.427 10 1 JICF O=C(O)c1ccc(NC(=S)[C@H]2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1O 40835169 NPRZPFHQQHKIFR-CYBMUJFWSA-N 472.491 4.282 10 1 JICF Cc1ccc(C)c(NC(=S)/N=N\c2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 96901981 FFCPMGYQUZQPSE-IZHYLOQSSA-N 487.607 4.002 10 1 JICF COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC 13473821 KHMMQNQHSNAUQR-LVEBQJTPSA-N 495.503 4.351 10 1 JICF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)c(O)c1 587535705 NJPQOJKYFOGVHR-RRPNLBNLSA-N 474.465 4.108 10 1 JICF CN(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2nsnc12 963189019 VKLHCSILAWECQK-XHDPSFHLSA-N 456.877 4.118 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2ccc(N)cc12 26941255 FUFAPCUBGRCWDS-UHFFFAOYSA-N 453.480 4.002 10 1 JICF COc1ccc([C@@H]2[C@@H]([C@H](O)COc3ccc(F)cc3)OC(=O)N2c2cccc(F)c2)c(O)c1 29129148 NGUJVTUSOVTIOM-DNVJHFABSA-N 457.429 4.185 10 1 JICF C[C@@H](C(=O)/N=N/c1c(O)n(C)c2ccc(Br)cc12)n1cnc2ccccc2c1=O 101653497 IJCSFYSPCKRNGU-LQYYBXHWSA-N 454.284 4.228 10 1 JICF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587267439 YTVZRJDTXKPZPE-QKVFXAPYSA-N 464.438 4.288 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(OC)cc(O)c21 587486988 YDTKVKDUZGDSHC-RPLLCQBOSA-N 492.480 4.034 10 1 JICF O=S(=O)(O)c1cc(/N=[N+](\O)c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12 57680551 BRMALEDRFIHOGF-UHFFFAOYSA-O 459.481 4.304 10 1 JICF CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[n+]([O-])cc3)cc2)CCOCC1 113624680 MICKPVYGVLKJJJ-UHFFFAOYSA-N 486.977 4.073 10 1 JICF COc1ccc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1OC 299865522 UDTBYTKDBAJLNK-UHFFFAOYSA-N 456.498 4.278 10 1 JICF COc1cc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c(O)c([N+](=O)[O-])c1 963833934 ZFMFFTIFVAOWSR-VFNWGFHPSA-N 472.494 4.343 10 1 JICF CCOC(=O)CCC[C@]1(c2ccc(N(CC)CC)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962932470 PYGOKBGOSVABNO-MUUNZHRXSA-N 465.638 4.357 10 1 JICF CN(CCO)c1ccc(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)cc1 587193044 QOGGLEUSRMQHDL-UHFFFAOYSA-N 490.507 4.478 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(OC)cc(O)c21 587486984 YDTKVKDUZGDSHC-IGKIAQTJSA-N 492.480 4.034 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N)ccc(O)c12 587748350 WJIVSCMXIVZKHB-BSNNYGBQSA-N 453.311 4.247 10 1 JICF Cc1c(O)ccc2c1[C@](CCCCCCC(=O)O)(c1ccc(N(C)C)cc1)N[C@H](C(=O)O)C2 963505967 DEVLSNVANITILC-LVXARBLLSA-N 454.567 4.034 10 1 JICF O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(F)c(F)c(F)c2)cc1)c1cc(F)c(F)c(F)c1 40943280 FBNBEJUXEOZPHF-UHFFFAOYSA-N 496.410 4.123 10 1 JICF O=C(NCCc1ccc(Br)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O 13861840 KEQCCVPONRCORT-UHFFFAOYSA-N 457.324 4.151 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(NCCO)ccc(NC)c21 587471020 PVWHOXHSFQSHOK-MUUNZHRXSA-N 472.541 4.244 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc(O)c1C(=O)c1cccc(O)c12 587833241 MPVNTJRIGMFVDY-BGJPBQGDSA-N 454.295 4.370 10 1 JICF Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 95587206 ZRSXGYXDZFHAOC-UHFFFAOYSA-N 476.526 4.153 10 1 JICF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3O)C2)c(C)c1Cl 73386555 WXEFPXUPLWBEIJ-LJQANCHMSA-N 471.966 4.371 10 1 JICF CN1CCN(c2ccc3[nH]c(-c4ccc(OCc5cn(CCCCN=[N+]=[N-])nn5)cc4)nc3c2)CC1 1772605605 QVBUBEHTCPQXBY-UHFFFAOYSA-N 486.584 4.243 10 1 JICF N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 26841572 OGFZYHVWNMQNBT-UHFFFAOYSA-N 462.579 4.137 10 1 JICF COCCN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1Cl 169700770 VIHXJKNRKAYBTE-UHFFFAOYSA-N 474.956 4.441 10 1 JICF O=S(=O)(c1ccc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2c1)N1CCOCC1 587080729 OZPWCOJWZFJMNN-JKSBSHDWSA-N 470.982 4.064 10 1 JICF O=S(=O)(Nc1ccccc1Cl)c1cc(N=Nc2c(O)nc(O)nc2O)ccc1Cl 1779696466 CFFSRLIKMFUTIW-UHFFFAOYSA-N 456.267 4.116 10 1 JICF O=C1NC(=S)S/C1=C/c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 1772653520 AWJNKUBETWNLOE-KGENOOAVSA-N 471.563 4.454 10 1 JICF O=C(c1cc(O)c(O)cc1Br)c1cc(O)c(O)c(Br)c1Br 84596634 QBBODLSXWJUFPB-UHFFFAOYSA-N 482.906 4.028 10 1 JICF O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)c1c2c(O)n(-c2ccc3c(c2)OCO3)c1O 169717962 XNOQIYAGTGAKGS-JOCHJYFZSA-N 467.433 4.011 10 1 JICF CCOC(=O)CCN1C(=O)/C(=C/N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)SC1=S 653891087 CBTLPXQYGKQDCA-SLOMDMAXSA-N 481.599 4.198 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2cccs2)c1 38240568 VQUSMMGUQBEAJQ-CALCHBBNSA-N 457.621 4.411 10 1 JICF COC(=O)/C=C1/SC(N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccc(OC)c(OC)c2)=NC1=O 1857756119 QWYQKFBYZVHCSM-NEIHUHTASA-N 491.525 4.287 10 1 JICF O=C(Nc1ccc(-c2cn(Cc3ccc(N4CCOCC4)cc3)nn2)cc1)N1Cc2ccccc2C1 167489062 HNDQRZVIZVWAIA-UHFFFAOYSA-N 480.572 4.378 10 1 JICF O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC(NCc2ccccc2O)CC1 12504443 JHHBGNIRSUTQAS-UHFFFAOYSA-N 471.554 4.235 10 1 JICF in-vivo Cc1cc(C)cc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 253947125 NOUPIECGVFNXEQ-UHFFFAOYSA-N 487.607 4.002 10 1 JICF Oc1c(CN2CCOCC2)cc2c(c1-c1c(O)c(CN3CCOCC3)cc3c1CCCC3)CCCC2 36387482 PFWUEDDOTMPCMM-UHFFFAOYSA-N 492.660 4.187 10 1 JICF CN1CC[C@H](NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1 1857570805 JQYNBBAXGSXALE-FQEVSTJZSA-N 477.572 4.361 10 1 JICF CCOc1ccc(C=CC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1OC 1857590530 IYEDIIGRJPXJMN-UHFFFAOYSA-N 460.578 4.354 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)c(F)c1 95598562 XQEBMXWTPBDBJW-HDICACEKSA-N 484.597 4.192 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 587616613 KYAIOKFVWNWEEA-PAUTXSKSSA-N 498.443 4.069 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc12 587833562 NPULOOUOAQJURH-WKXDLORISA-N 484.321 4.480 10 1 JICF COc1cc(-c2nc3ccc(F)cc3[nH]2)c2c(c1O)CN1CCc3cc4c(cc3[C@H]1C2)OCO4 1772637473 YQXREEIMUPMGDO-OAQYLSRUSA-N 459.477 4.467 10 1 JICF C[C@H]1CCCC[C@@H](C)[C@@H]2CC(=O)N3C(=O)c4cccc(O)c4[C@@]3(O2)O[C@H]1[C@H](C)C(=O)c1ccc[nH]1 2356776583 VOVIXJKPXLCBEJ-IDVTXRJWSA-N 480.561 4.352 10 1 JICF CN(CCO)c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587193000 OMXKYUGEBFXOSK-UHFFFAOYSA-N 456.955 4.113 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1 587822727 QKFAUSDEVANHTE-XFNZEKPQSA-N 460.299 4.237 10 1 JICF CCCCC[C@H](C[C@H](O)CC(=O)CCc1ccc(O)c(OCN)c1)c1cc(O)c(O)c(OC)c1 2356371343 JXOKKCDAOCAACA-NQIIRXRSSA-N 475.582 4.114 10 1 JICF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccc(O)cc1O[C@@H]2c1cc(O)c(O)c(O)c1 587535565 LHSFVKSAJFULKW-KAYWLYCHSA-N 474.465 4.108 10 1 JICF COc1ccc(C(=O)NCC(=O)/N=N\c2c(O)n(Cc3ccccc3)c3ccccc23)cc1OC 8691092 LUEGFRBDVCYEHV-ZIADKAODSA-N 472.501 4.453 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccccc1)[C@H]2O 587850470 QFWDYVCYKUCAGN-YBBUZWRVSA-N 486.337 4.272 10 1 JICF C[C@@H]1CO[C@@](C)(Cc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)O1 653669548 VPEUFXPHHKLCRR-VOIUYBSRSA-N 486.977 4.461 10 1 JICF O=c1oc(C=Cc2ccc(O)cc2)cc2c1[C@H]([C@H]1C=C(O)C=C(O)O1)[C@@H](c1ccc(O)c(O)c1)O2 2356697530 TUMCJQFDICFYRG-JHMXWDHMSA-N 476.437 4.384 10 1 JICF COc1ccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1 13529334 DKKOAQAPFLBSMV-VWLOTQADSA-N 474.601 4.073 10 1 JICF CNC(=O)Cn1c2c(c3ccccc31)CN(CCCC[C@@]13CCCc4cccc(c41)NC3=O)CC2 1857587305 LWPRHAHYQCZEQP-GDLZYMKVSA-N 470.617 4.142 10 1 JICF O=c1oc2cc(O)c(O)cc2c2c(-c3ccc(O)c(O)c3)c3c4cc(O)c(O)cc4ccn3c12 13838857 BPOUMVNAKKCMPF-UHFFFAOYSA-N 457.394 4.253 10 1 JICF biogenic COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CCN1CCC[C@H]1C(=O)O)(c1ccccc1)C2=O 28571952 GSEHNHXNKLHNBD-WNSKOXEYSA-N 462.329 4.258 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccccc1)[C@H]2O 587850999 UBYUYCAIMYAUCU-OMPFQRBPSA-N 486.337 4.272 10 1 JICF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cc12 587037001 CWXHYLMBWNMTQA-GFCCVEGCSA-N 469.526 4.086 10 1 JICF O=C(Nc1nc2cc(O)c(O)cc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 1857578757 MXEFHXQQJVZIHV-LJQANCHMSA-N 495.582 4.166 10 1 JICF O=C1/C(=C/c2ccc(-c3nn[nH]n3)cc2)SC(=S)N1CCc1cccc(C(F)(F)F)c1 1911585310 ANOZGRGIAANQJX-WJDWOHSUSA-N 461.494 4.329 10 1 JICF O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1 166979769 ZUDRGBBWIBGWRX-UHFFFAOYSA-N 474.536 4.140 10 1 JICF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535028 HVVVFMIVWVUBHV-LEAFIULHSA-N 488.492 4.254 10 1 JICF COc1ccc(N2CCN(C(=O)[C@@H]3c4ccccc4C(=O)N(C)[C@H]3c3c[nH]c4ccccc34)CC2)cc1 9560794 KLJSEVJWPKVOOH-IZLXSDGUSA-N 494.595 4.436 10 1 JICF COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2C)cc1 113626227 FYWBSYBXZYTZBM-UHFFFAOYSA-N 472.950 4.181 10 1 JICF Cc1cc2c(cc1O)[C@@](c1cnn(-c3ccc(Cl)cc3)c1)(c1ccccc1O)N[C@H](C(=O)O)C2 963492054 PNELLVYEFMCPRW-BKMJKUGQSA-N 475.932 4.136 10 1 JICF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1COCCOCCOCCN=[N+]=[N-] 961786023 OULLAPAOFFRLNK-OAQYLSRUSA-N 475.590 4.239 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587682443 YZJGIBBZCHXVKN-PWJLMRLQSA-N 473.136 4.467 10 1 JICF C/C(=C\C(=O)O)c1ccc(N2CCOCC2)c(-n2cc(COc3ccc(C(F)(F)F)cc3)nn2)c1 1857573006 LMKOYBYFYAAQBJ-FOWTUZBSSA-N 488.466 4.190 10 1 JICF CCOC(=O)CCc1ccc(NC(=O)c2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1 29549392 KJDFJLKJLGNPFW-UHFFFAOYSA-N 479.621 4.332 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccccc1)Oc1cc(O)cc(O)c12 587834339 QWCTZDVOGQCPFB-WKXDLORISA-N 484.321 4.480 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@@]2(C)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962621781 IRIDVSRTUMKPSB-IPQOISQHSA-N 464.356 4.098 10 1 JICF O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 1857547652 BAOZBYZSQIHLPB-UHFFFAOYSA-N 454.404 4.036 10 1 JICF COc1ccc(CN2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)cc1 49036541 PUNWQKJVRHCTCZ-UHFFFAOYSA-N 464.861 4.095 10 1 JICF COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O 13473823 NATXYXCFDCVATR-QQJYNPJZSA-N 481.476 4.048 10 1 JICF Oc1cc(O)c2c(c1)[C@@H]1[C@@H](c3ccc(O)c(O)c3)c3c(O)cc(O)cc3[C@@H]1[C@H]2c1ccc(O)c(O)c1 14636240 OUDYWAFAPCRIEI-KBJUPQRZSA-N 486.476 4.490 10 1 JICF COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CCN1CCC[C@H]1C(=O)O)(c1ccccc1)C2=O 28571951 GSEHNHXNKLHNBD-NPMXOYFQSA-N 462.329 4.258 10 1 JICF C[C@H](NC(=O)c1ccnnc1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772611420 WNQQUFVZFAOPIX-AFMDSPMNSA-N 458.562 4.414 10 1 JICF COc1cc([C@@H](CCc2ccccc2)CC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O 2356423726 CULHAUWFQMTFBI-JTHBVZDNSA-N 494.584 4.364 10 1 JICF CCOC(=O)C1(Oc2ccc(N3CC[C@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)cc2)CCC1 1772621371 HHBDNXYUXIEYBG-DFBJGRDBSA-N 466.578 4.406 10 1 JICF CCOC(=O)[C@]1(F)C[C@@H]1C(=O)N[C@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 261191811 ZLWJFCAGVUXHNN-WOOJDVGNSA-N 494.607 4.418 10 1 JICF O=C1c2ccccc2C(=O)c2cc(C(=O)c3c(CO)oc4cc(Br)cnc34)ccc21 587276392 NUUVRSAYPRZYJF-UHFFFAOYSA-N 462.255 4.089 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 587748470 UZYPLRRKMNQUKD-ZSEKCTLFSA-N 464.335 4.131 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc12 26940380 XGXRFAGNUIUJEZ-UHFFFAOYSA-N 450.520 4.470 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccccc1)Oc1cc(O)cc(O)c12 587836279 ZOQZCLVFOXOTDG-SOUNUNBUSA-N 484.321 4.480 10 1 JICF CC1CCC2(CC1)C[C@]1(N[C@@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccc(O)c(O)c1O2 963238714 WDZUNGOVRCKHGB-PWSXWACDSA-N 460.530 4.220 10 1 JICF COc1cc(-c2nc3ccc(F)cc3[nH]2)c2c(c1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 1772637472 YQXREEIMUPMGDO-NRFANRHFSA-N 459.477 4.467 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 587748467 UZYPLRRKMNQUKD-ASSNKEHSSA-N 464.335 4.131 10 1 JICF Cc1cc(C)c(O)c([C@@]2(CC3CC(=O)NC(=O)C3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587796662 RGOWXIUVBOBWED-BSEYFRJRSA-N 489.385 4.131 10 1 JICF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 587536053 QYUCZPLOJGKYRO-KAYWLYCHSA-N 458.466 4.403 10 1 JICF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(N3CCC(O)CC3)cc2)N1 963184672 STQWFRBEUZVUHJ-WOJBJXKFSA-N 454.876 4.008 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c21 587161829 RFOUENHHWAYFDH-UHFFFAOYSA-N 457.852 4.438 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Oc3cc(OCC(=O)O)cc(O)c32)N1 587828849 AJFWFPVOFPLZOC-RKFFSXRUSA-N 480.330 4.096 10 1 JICF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O 587535522 KGFFWHPAVNWMAJ-WUFINQPMSA-N 488.492 4.411 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Oc3cc(OCC(=O)O)cc(O)c32)N1 587828851 AJFWFPVOFPLZOC-XFNZEKPQSA-N 480.330 4.096 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc(O)c1C(=O)c1cccc(O)c12 587833243 MPVNTJRIGMFVDY-BSNNYGBQSA-N 454.295 4.370 10 1 JICF CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587515004 ZONXASSFIZPHCS-LJAQVGFWSA-N 468.553 4.465 10 1 JICF COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)C[C@@H]2c2ccc(O)c(OC)c2)cc1 40914054 XUUKOWGPQSYKBO-HXUWFJFHSA-N 465.531 4.369 10 1 JICF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95853263 MFZVISJYBZETPX-GGUMNFRJSA-N 493.570 4.124 10 1 JICF CN(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1Br 962691390 CNWDSTWYHOIKSB-DOTOQJQBSA-N 461.253 4.361 10 1 JICF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(N1)C(c1ccc(Cl)cc1)=COc1cc(O)cc(O)c12 962918412 HNLOSBLHBNLSGI-UUOWRZLLSA-N 453.853 4.166 10 1 JICF COc1cc(C=Cc2cc3c(c(=O)o2)C(=Cc2ccc(O)c(O)c2)[C@](C)(OC)O3)ccc1O 2356448972 XCJITIROISCLRT-RUZDIDTESA-N 450.443 4.231 10 1 JICF Cc1csc([C@](O)(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)C(F)(F)F)n1 587094329 PVGAJKZQXKCSLU-OAQYLSRUSA-N 457.433 4.096 10 1 JICF COc1cc2c(cc1OC)[C@@](c1cc(O)c(O)c([N+](=O)[O-])c1)(c1ccccc1F)N(C)[C@H](C)C2 962561752 DYOLIUDDXBHMJC-DLUDVSRJSA-N 468.481 4.331 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@@H]3c4cc(OC)c(OC)cc4C[C@@H](C)N3C)cc2[N+](=O)[O-])CC1 962615547 AAWLKHPRIOEZOH-WGDIFIGCSA-N 497.592 4.357 10 1 JICF CC1=C(c2ccc3nc([C@@H]4Nc5c(C)cc([N+](=O)[O-])cc5[C@@H]5C=CC[C@H]54)[nH]c3c2)NNC(=O)C1 587275835 HACFGMYLYHMKRF-HOZJOUCCSA-N 456.506 4.362 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)cc(O)c(O)c12 587835168 VMZLIRBQSZPJLK-WYVULQQZSA-N 470.294 4.076 10 1 JICF COc1ccc2c(c1)[C@@]1(C(=O)c3ccc(O)c(O)c3O[C@H]1c1ccc(O)cc1)N(C(C)C)CC2 962092152 PDZIZAITWLGMHT-SVBPBHIXSA-N 461.514 4.290 10 1 JICF CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)Cn1cnc2ccccc21)c1ccc(N)cc1 140324554 RGMAIYVVRUOTIC-HSZRJFAPSA-N 461.591 4.369 10 1 JICF COC(=O)/C=C1/SC(N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccc(OC)cc2)=NC1=O 1857758810 PJFNFTAIMJWPQT-KOMLCTQHSA-N 461.499 4.279 10 1 JICF COc1cc(Br)c([C@H](N)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1OC 586976101 TVWQXVQQOLASBL-FQEVSTJZSA-N 492.329 4.166 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N)ccc(O)c12 587745004 IVLZGWRRFMOADX-BSNNYGBQSA-N 453.311 4.247 10 1 JICF CCN(CC)CCOc1ccc(-n2c3c(c4ccc(O)cc4c2=O)C(=O)c2cc(O)ccc2-3)cc1 653837929 SHHHKAVMEUEQFF-UHFFFAOYSA-N 470.525 4.334 10 1 JICF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(CCc3c(Br)ccc(O)c32)N1 962929884 VFCMCUSMRZTPTA-GBXCKJPGSA-N 482.330 4.441 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)cc(O)c(O)c12 587835162 VMZLIRBQSZPJLK-SDWAUSNYSA-N 470.294 4.076 10 1 JICF COc1cc(O)c(C(=O)c2ccccc2)c(O)c1-c1cc(O)c(O)c2c(=O)c3cccc(O)c3oc12 15251996 HPYVBXILLKDBSO-UHFFFAOYSA-N 486.432 4.381 10 1 JICF endogenous,in-man COc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(=O)O)cc1Cc1ccc(F)cc1 64527506 DPLHVAMXHWPYSP-BKUYFWCQSA-N 475.432 4.204 10 1 JICF CC(=O)N1CCC2(CC1)C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccc(O)c(O)c1O2 587512426 DHZHJLNRJHJJAY-HHHXNRCGSA-N 463.530 4.001 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)ccc(O)c12 587830491 CRFZNFPYDKZGBD-BGJPBQGDSA-N 454.295 4.370 10 1 JICF CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@@H]1c1ccccc1SC 98208574 SXQHCTVKKRKZEF-LEWJYISDSA-N 472.680 4.275 10 1 JICF in-vitro COc1ccc(Cl)c2c1CCN[C@]21C(c2ccc(O)cc2)=COc2cc(O)c(OC)c(O)c21 963257960 MJLCRLBDBZGKGI-RUZDIDTESA-N 467.905 4.297 10 1 JICF CCOC(=O)[C@]1(F)C[C@@H]1C(=O)N[C@@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149646042 ZLWJFCAGVUXHNN-IFVHXUSFSA-N 494.607 4.418 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 587748468 UZYPLRRKMNQUKD-LRTDBIEQSA-N 464.335 4.131 10 1 JICF C[C@H]1C[C@H](C)CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)C1 35065189 WEUDQTGTKMKGID-STQMWFEESA-N 465.000 4.264 10 1 JICF COc1ccc(Oc2cccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3OC)c2)cc1 95598581 OFIOIFYVSCFBBP-KDURUIRLSA-N 497.617 4.484 10 1 JICF CC(=O)OC[C@@H](CCC[C@@H](C)COC(C)=O)[C@@H]1CC[C@@H](C)c2c1cc(C(=O)O)c(O)c2O 14763691 FNALZPGMOSHKQW-DTDBQYNISA-N 450.528 4.326 10 1 JICF biogenic CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1 1772653678 MSBWLEGSKUQOKV-ATIYNZHBSA-N 477.605 4.333 10 1 JICF COc1ccccc1-n1c(O)c2c(c1O)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 169717938 SCXYGQVFIYPJHP-QFIPXVFZSA-N 453.450 4.291 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(/C=C\c3ccc(O)c(O)c3)OC(=O)C2)N1 587830472 FMNFPBULDZULML-PKMHKIKESA-N 460.299 4.273 10 1 JICF O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CCCCC[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 1857643629 HCPMOFKZFUUNKS-WTVUTQEQSA-N 454.475 4.023 10 1 JICF COc1cccc(OC)c1C(=S)c1c(N)nc2ccc(C(=O)c3c(F)cccc3F)cn12 28394503 YKHVIOOOXXEIBK-UHFFFAOYSA-N 453.470 4.209 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1ccc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 587617097 OXFLTCJMGFYRGN-LBNPDIFZSA-N 498.443 4.226 10 1 JICF COc1cc([C@@H]2COc3cc4c5c(c3[C@@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OC)c1O 2356660467 MMZMXICRPAVWRL-YHAMSUFESA-N 477.513 4.024 10 1 JICF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O 587535516 KGFFWHPAVNWMAJ-NSOVKSMOSA-N 488.492 4.411 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(O)c1O 587835172 VNSAJYMNDZCKOZ-BSNNYGBQSA-N 454.295 4.370 10 1 JICF C[C@@H](C(=O)/N=N\c1c(O)n(C)c2ccc(Br)cc12)n1cnc2ccccc2c1=O 17724597 IJCSFYSPCKRNGU-SEKAHKMZSA-N 454.284 4.228 10 1 JICF O=C(NC[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 45497790 WKOGFXFULUUWTB-FQEVSTJZSA-N 479.558 4.019 10 1 JICF Cc1csc([C@@](O)(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)C(F)(F)F)n1 587094328 PVGAJKZQXKCSLU-NRFANRHFSA-N 457.433 4.096 10 1 JICF O=C(Nc1ccc(CCS(=O)(=O)/C=C/c2ccc(O)c(O)c2)cc1)c1cc(F)cc(F)c1 1857640620 NGNCFWCICMRMQE-CSKARUKUSA-N 459.470 4.257 10 1 JICF C[C@H]1CCCC[C@@H](C)[C@@H]2CC(=O)N3C(=O)c4cccc(O)c4[C@@]3(O2)O[C@H]1[C@@H](C)C(=O)c1ccc[nH]1 2356776588 VOVIXJKPXLCBEJ-OEYZDWAMSA-N 480.561 4.352 10 1 JICF Nc1ccc(Oc2ccc3nc(CCC(=O)Nc4nnc(-c5ccncc5)s4)[nH]c3c2)cc1 587023462 BNDQZABUGMNYAL-UHFFFAOYSA-N 457.519 4.422 10 1 JICF O=C(Nc1nc2cc(O)c(O)cc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 1857586857 MXEFHXQQJVZIHV-IBGZPJMESA-N 495.582 4.166 10 1 JICF Cc1c(O)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)nc1[C@@H](C)c1c(F)cccc1F 653732495 GZIMIFNFWCNLJH-KRWDZBQOSA-N 467.564 4.309 10 1 JICF COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 1772628987 UODHPPVLLSIZRU-JTPHSUOKSA-N 473.481 4.130 10 1 JICF COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2cccc([N+](=O)[O-])c2)cc(OC)c1OC 89455181 WIZUWKDFJCCRGS-OAQYLSRUSA-N 480.517 4.374 10 1 JICF CC(=O)N1CCC2(CC1)C[C@@]1(c3ccsc3CCN1Cc1ccco1)c1ccc(O)c(O)c1O2 962708534 JANGBXLUXKHBPD-AREMUKBSSA-N 480.586 4.218 10 1 JICF O=c1oc(C=Cc2ccc(O)cc2)cc(O)c1Cc1c(O)cc(C=Cc2ccc(O)c(O)c2)oc1=O 2356418434 JHIQFXAUIGSZJC-UHFFFAOYSA-N 488.448 4.053 10 1 JICF COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@]1(O)[C@H]3O 2356682841 WKDABLWSPHOACG-PAARPEEMSA-N 451.611 4.139 10 1 JICF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(NS(C)(=O)=O)ccc5O)[nH]c4c3)o2)cc1 586948676 RXBSTJMGZHIWHP-UHFFFAOYSA-N 477.502 4.033 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1 95598556 CHMGRASIUUBOFY-CALCHBBNSA-N 457.621 4.411 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc(O)c1C(=O)c1cccc(O)c12 587833246 MPVNTJRIGMFVDY-QVQLBTGDSA-N 454.295 4.370 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@]2(C)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962621756 IRIDVSRTUMKPSB-AMXDTQDGSA-N 464.356 4.098 10 1 JICF CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1 1857637560 PJUHXZOBWSJDFF-ONEGZZNKSA-N 468.598 4.101 10 1 JICF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(N(C)C)cc2C1=O 95853807 MFZVISJYBZETPX-YTZAWJCFSA-N 493.570 4.124 10 1 JICF CC(=O)N1CCC2(CC1)C[C@]1(c3ccsc3CCN1Cc1ccco1)c1ccc(O)c(O)c1O2 962708539 JANGBXLUXKHBPD-SANMLTNESA-N 480.586 4.218 10 1 JICF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 963151699 YCYHHQATXBQZGV-RTBURBONSA-N 488.566 4.377 10 1 JICF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(N)cc1 4201192 SNZCCCVGJJIHDU-TWPLVHQXSA-N 499.611 4.183 10 1 JICF CCCC[C@@H]1CC[C@](CCc2cc(CN3CCCC3=O)c(O)c(OC)c2)(OC(C)=O)C[C@@H]1O 2356683674 BJNSUFWQCVTVHO-QTISVLPJSA-N 461.599 4.109 10 1 JICF Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccccc2)OC32C(=O)c3ccccc3C2=O)cc1Cl 17835434 GCUYOEKSCGUNQG-YPAWHYETSA-N 471.896 4.344 10 1 JICF Cn1c(OCC2CCN(c3ccc(CN4CCCCC4)cc3)CC2)nc(-c2ccncc2)cc1=O 146508342 OZVFKHQKHSHXCM-UHFFFAOYSA-N 473.621 4.124 10 1 JICF COc1ccc(-c2cc3nc(NCc4ccc(N(C)C)cc4)n(C)c(=O)c3s2)cc1OC 61895709 UWSBQEGNMLFACS-UHFFFAOYSA-N 450.564 4.357 10 3 JICF CN1CCN([C@H](CNC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(N(C)C)cc2)CC1 28478129 XNJGILYAIUVILP-OAQYLSRUSA-N 450.414 4.170 10 1 JICF CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)C(F)(F)C1 587132730 UCZKDELPAXYFKV-OAHLLOKOSA-N 453.445 4.308 10 1 JICF O=C1N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)N(c2ccccc2)C(=O)C12CCCC2 13809143 VREPSRKNLONPTF-UHFFFAOYSA-N 464.529 4.385 10 1 JICF Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(N)cc2)nc1-c1ccccc1 36216192 BDXHALCLPNVLSH-DQEYMECFSA-N 451.574 4.163 10 1 JICF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587267438 YTVZRJDTXKPZPE-LAJNKCICSA-N 464.438 4.288 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1c1ccc(O)c(O)c1 587480655 KJPNDCQTAFBMPL-SVBPBHIXSA-N 492.480 4.191 10 1 JICF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)C(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535023 HVVVFMIVWVUBHV-LBNVMWSVSA-N 488.492 4.254 10 1 JICF COc1cc2c(c(O)c1OC)[C@]1(C=C(c3ccc(O)cc3)O2)NCCc2cnc3c(OC)cccc3c21 963052660 GBZFBSVEZNTLDI-GDLZYMKVSA-N 498.535 4.495 10 1 JICF COc1ccccc1N1CCN(C[C@@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)CC1 40937511 IGYMVHWPMKKMNE-AREMUKBSSA-N 487.644 4.210 10 1 JICF CCCCOC(=O)[C@H]1[C@H](c2ccc(O)c(O)c2)[C@H](C(=O)OCCCC)[C@H]1c1ccc(O)c(O)c1 238767898 DMTGQBVTAJAQDC-WAPCQROESA-N 472.534 4.309 10 1 JICF CC(C)(C)OC(=O)[C@H](CCc1ccc(N)cc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 653873775 HCDRBLOPKCVATB-SANMLTNESA-N 489.616 4.415 10 1 JICF COc1ccc(C[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C(=O)O)cc1Oc1ccc(F)cc1 653890285 OWGZHAVZKHHUGQ-LJQANCHMSA-N 479.420 4.181 10 1 JICF O=C1N(Cc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)C12CCCC2 13809145 QUVQSPGHQFSCMO-UHFFFAOYSA-N 478.556 4.380 10 1 JICF COC(=O)c1cccc(COc2ccc3[nH]c(SCC(=O)c4ccc(O)c(O)c4)nc3c2)c1 13782384 ORDFMOABCOOVLS-UHFFFAOYSA-N 464.499 4.315 10 1 JICF CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN3CCCC3)c2)c(Cl)c1Cl 29348102 UOHAMBFYNFWJON-UHFFFAOYSA-N 452.334 4.468 10 1 JICF Cc1cc(C)c(O)c([C@]2(CC3CC(=O)NC(=O)C3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587796665 RGOWXIUVBOBWED-JBEBIEQOSA-N 489.385 4.131 10 1 JICF NCCCNCCCCNCCCNCCCCCNc1c2ccccc2nc2ccccc12 27558390 ARJJFWCGMCQIBZ-UHFFFAOYSA-N 464.702 4.258 10 1 JICF COCC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)c(C)c1 84615398 UCCBJPURZRDPLN-UHFFFAOYSA-N 458.518 4.241 10 1 JICF [O-][n+]1nc(NCCCCCCNc2c3ccccc3nc3ccccc23)[n+]([O-])c2ccccc21 101500309 FAZSGDJYNAMYOY-UHFFFAOYSA-N 454.534 4.287 10 1 JICF O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2CC2)c1F 1857579528 YFKMWXIJANJZQK-UHFFFAOYSA-N 480.695 4.029 10 1 JICF COc1ccc(C[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C(=O)O)cc1Oc1ccc(F)cc1 653890284 OWGZHAVZKHHUGQ-IBGZPJMESA-N 479.420 4.181 10 1 JICF COc1cc2c(cc1OC)[C@]1(CCc3cc(O)c(O)cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797550 ZAYVBNLOZBHBSI-GDLZYMKVSA-N 498.535 4.054 10 1 JICF CN(C)c1ccc([C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)Nc2ccccc2N)cc1 3846614 NCPKBUHNHAOFNC-JOCHJYFZSA-N 456.546 4.319 10 1 JICF biogenic Cc1cc(NS(C)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)cc1 84603495 OKQORNOAMBVJKM-UHFFFAOYSA-N 478.574 4.336 10 1 JICF CN1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)CC1 1911586724 AIGFDRHMPBDTIP-UYRXBGFRSA-N 491.560 4.499 10 1 JICF CCCCC[C@@H](C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1)c1cc(O)c(O)c(OC)c1 2356371342 JXOKKCDAOCAACA-GHTZIAJQSA-N 475.582 4.114 10 1 JICF CC(C)CN1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1 49047569 KPJFDHNWODSGIS-UHFFFAOYSA-N 457.420 4.231 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1F 35873031 ZBWLGBFJQSSFPB-HDICACEKSA-N 484.597 4.192 10 1 JICF C[C@@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236190 SRVUMPMYMXPVCF-CUBQBAPOSA-N 450.494 4.163 10 1 JICF NS(=O)(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3Cl)N=C2c2ccc(Cl)cc2)cc1 1857580871 VWRFFXRMUHACGT-DEDYPNTBSA-N 472.353 4.475 10 1 JICF C[C@H]1CCCC[C@@H](C)[C@@H]2CC(=O)N3C(=O)c4cccc(O)c4[C@@]3(O2)O[C@@H]1[C@@H](C)C(=O)c1ccc[nH]1 2356776585 VOVIXJKPXLCBEJ-KQJKRGFLSA-N 480.561 4.352 10 1 JICF CCCCC[C@H](CC(=O)C[C@@H](O)CCc1ccc(O)c(O)c1)c1cc(OC)c(O)cc1CO 2356357477 RIBLQZYDIOCAGO-QUCCMNQESA-N 460.567 4.311 10 1 JICF COc1cccc2cc3c(nc12)[C@@]1(C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21)NCC3 963041565 XYDFQKPOQRWJAQ-HOFKKMOUSA-N 456.498 4.273 10 1 JICF O=c1oc(C=Cc2ccc(O)c(O)c2)cc2c1[C@H]([C@@H]1C=C(O)C=C(O)O1)[C@@H](c1ccc(O)c(O)c1)O2 2356735563 JQEUPAVSWLERQG-GRYUFTJMSA-N 492.436 4.090 10 1 JICF COc1ccc2cc(C(=O)NCc3ccc([N+](C)(C)C)cc3)n(Cc3cccc(C(=N)N)c3)c2c1 13474318 PACCSSQPBHOMFO-UHFFFAOYSA-O 470.597 4.109 10 1 JICF Cc1c(C(=O)N2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 45506091 NZSTYEGRWJXQSP-UHFFFAOYSA-N 457.983 4.380 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179185 UGYFAPHJDNCZGX-UHFFFAOYSA-N 469.593 4.150 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1 95598605 FPICGRHZIRIVII-KDURUIRLSA-N 466.607 4.053 10 1 JICF COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1 13863111 SBOUNIQHTVFQBR-UHFFFAOYSA-N 490.512 4.061 10 1 JICF O=C(OCCCCCCOC(=O)OCCc1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1 1857755331 NGTQQYQXCGWRCI-UHFFFAOYSA-N 478.494 4.161 10 1 JICF Cn1cccc1CN1CCc2sccc2[C@H]1c1ccc(N2CCN(CCO)CC2)cc1Cl 962399546 QXQMYPQASATGDZ-RUZDIDTESA-N 471.070 4.002 10 1 JICF O=C(O)CC[C@@H](/N=N/c1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccs1 169692233 HEBSUCPUWJMPNE-FZFLATATSA-N 452.514 4.131 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(O)cc1)c1ccc(O)c(O)c1O 587610042 PFRDRPIQKGKANI-LVXARBLLSA-N 458.422 4.120 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2ccccc2)c1 29124888 RMMZJUYXGJQUAF-KDURUIRLSA-N 451.592 4.350 10 1 JICF COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1cc(Br)ccc1O)N(C)[C@@H](C)C2 962632186 OVOQXLBCTVFLLI-XMHCIUCPSA-N 464.356 4.157 10 1 JICF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2ccc3ccccc3c2Oc2cc(O)cc(O)c21 963468744 IUZZZODGOCORTH-UZTOHYMASA-N 455.466 4.262 10 1 JICF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(N3CCC(O)CC3)cc2)N1 963184669 STQWFRBEUZVUHJ-PMACEKPBSA-N 454.876 4.008 10 1 JICF CN(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2nsnc12 963189016 VKLHCSILAWECQK-IAQYHMDHSA-N 456.877 4.118 10 1 JICF C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772603717 LUQINLBCCNMNDS-RXFWQSSRSA-N 465.594 4.236 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(/C=C\c3ccc(O)c(O)c3)OC(=O)C2)N1 587833877 PSQVYAKZALMZOC-FVMCPMJNSA-N 460.299 4.273 10 1 JICF COc1ccc2c(c1)cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C(=N)N)c1 13474325 RHJKQYKMUMRUMC-UHFFFAOYSA-O 470.597 4.109 10 1 JICF CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3Cl)c(F)c2)CC1 147232886 GTLGVEZIQDSKAB-UHFFFAOYSA-N 494.032 4.032 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587831528 HUDKCNXZKKXBIR-YDGUKXNOSA-N 484.321 4.384 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc(O)c1C(=O)c1cccc(O)c12 587832637 KDTQKFXMZNEZNJ-BSNNYGBQSA-N 454.295 4.370 10 1 JICF O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1 40575866 MOMLERBGPTUXTL-UHFFFAOYSA-N 450.973 4.162 10 1 JICF COc1ccc(N([C@@H](C)C(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)S(C)(=O)=O)cc1 617960049 GOAFKYOAERTJNZ-NSHDSACASA-N 495.355 4.110 10 1 JICF O=C(NCc1ccc(N2CCN(c3ccccn3)CC2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 1857639766 KRAAOCHERGRLRR-UHFFFAOYSA-N 485.466 4.265 10 1 JICF COc1ccccc1Oc1c(/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)nn1-c1ccccc1 95585245 ZFIOYBAMJBBNFU-UNOMPAQXSA-N 481.555 4.267 10 1 JICF O=C(CNC(=O)Cc1ccccc1)/N=N\c1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12 96901205 SSDLNWGCFNMYIN-ZIADKAODSA-N 470.485 4.093 10 1 JICF Oc1ccc([C@]2(Cc3ccc(Br)cc3)NCCc3nc4ccccn4c32)c(O)c1 962986373 SYPJIBUNTYZEPS-QHCPKHFHSA-N 450.336 4.140 10 1 JICF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2C1=O 95850195 QSGCCBXTIZPHMD-KCYKTTMJSA-N 494.463 4.412 10 1 JICF COc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br 238780004 WFSYQFGCTUZIIG-UHFFFAOYSA-N 498.949 4.396 10 1 JICF O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2)CC1 45496861 PTRPLYCUYNEQTN-HHHXNRCGSA-N 457.618 4.201 10 1 JICF O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)OC[C@H]1CCCO1 40848317 KEPWZYCHQXYTEN-HXUWFJFHSA-N 480.542 4.446 10 1 JICF Cc1cc(O)nc(SC[C@]2(c3ccc(O)c(O)c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587532762 OEANMGIRSUIDKI-VWLOTQADSA-N 464.543 4.434 10 1 JICF COc1ccccc1C(=O)C[C@@]1(c2ccc(C)cc2O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963234681 VFKCPWAGXOIZBC-OUTSHDOLSA-N 482.536 4.373 10 1 JICF CN1CCN(c2ccc(/C=C/c3cnc(/C=C/c4ccc(N5CCN(C)CC5)cc4)cn3)cc2)CC1 95575792 AVZZWGWWTATDJE-LQIBPGRFSA-N 480.660 4.321 10 1 JICF COc1cc2c(cc1OC)[C@@]1(CCc3cc(O)c(O)cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797553 ZAYVBNLOZBHBSI-LJAQVGFWSA-N 498.535 4.054 10 1 JICF N=C(N)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1 1857548024 GIGMMHGMMQEYJL-CYYJNZCTSA-N 456.590 4.139 10 1 JICF COc1ccc(N([C@H](C)C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)S(C)(=O)=O)cc1 103962384 GOAFKYOAERTJNZ-CXPUHZOYSA-N 495.355 4.110 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(O)c1O 587834629 SPFUZOLVSNQJDT-RULNZOCKSA-N 454.295 4.370 10 1 JICF O=C(O)CC[C@]1(c2cc(Cl)ccc2O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922432 JFEINMGSEOOTKK-OFVILXPXSA-N 483.904 4.251 10 1 JICF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(N(C)C)cc2)[C@]12C(=O)Nc1ccc(F)cc12 221605904 KKDKTQNNXMYEBC-DPZBCOQUSA-N 475.520 4.206 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@@H]3c4cc(OC)c(OC)cc4C[C@H](C)N3C)cc2[N+](=O)[O-])CC1 962615509 AAWLKHPRIOEZOH-MRDQGFSESA-N 497.592 4.357 10 1 JICF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc(N(C)C)cc2)cc1 299826847 NRUAFNQXOMDBKC-HYARGMPZSA-N 456.502 4.216 10 1 JICF COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(O)c(C)cc(C)c4C[C@H]3c3ccccc3)CC2)c1 26168556 BKIQUFALMKIATI-LITSAYRRSA-N 485.628 4.337 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179530 UTMHVYJYKAIMFQ-UHFFFAOYSA-N 487.583 4.023 10 1 JICF N[C@@H](Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)c1ccc(Br)cc1F 587143969 GNTNZWFULIEIAR-KRWDZBQOSA-N 464.294 4.482 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccccc1)Oc1cc(O)cc(O)c12 587834332 QWCTZDVOGQCPFB-LXKWVVGXSA-N 484.321 4.480 10 1 JICF COc1ccc2c(c1OC)[C@@](C)(c1ccc(O)c(O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773517 DOGVHXQNFSBOPB-MUUNZHRXSA-N 486.524 4.127 10 1 JICF COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@@H]32)c1 95878448 SSFYYYHRMOPZMB-ZSQFBXSQSA-N 468.619 4.215 10 1 JICF O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2c(S(=O)(=O)NCc3ccccc3)cccc12 3649296 NYAPVDZTQAHCSG-FYWRMAATSA-N 474.538 4.381 10 1 JICF CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2 29468454 LDZGAMNZMSXJDP-CLJLJLNGSA-N 463.486 4.107 10 1 JICF CCOC(=O)c1cc2c(CN3CCCC3)c(O)c(OC)cc2nc1C[S@](=O)c1ccc(F)cc1 40835463 WNNITFAPRZHJBB-UUWRZZSWSA-N 486.565 4.168 10 1 JICF COc1cc2c(cc1OC)[C@]1(C(=O)[C@H](c3ccc(O)c(O)c3)Oc3ccc(C)cc31)N(C)[C@H](C)C2 962574160 SYPHNMRGCURASJ-RKQBMHSKSA-N 475.541 4.246 10 1 JICF O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)/C(=C\c2cccc(Br)c2)SC1=S 70462955 GKKWLAWEKPVWCI-VGVSSDJJSA-N 464.362 4.052 10 1 JICF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(O)c(O)c21 587607892 IQUNKCBWTVYQLU-CUNXSJBXSA-N 452.418 4.253 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1 29125080 CBXAVILHOBZVOY-CALCHBBNSA-N 455.580 4.251 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c(O)cccc1C(=O)c1cccc(O)c12 587833193 MJAABUUPZWWUAX-NSHDSACASA-N 454.295 4.370 10 1 JICF NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 15937475 ITJFNDOKZUXPKM-DEOSSOPVSA-N 486.572 4.400 10 3 JICF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1c(O)cccc1C(=O)c1cccc(O)c12 587833191 MJAABUUPZWWUAX-LLVKDONJSA-N 454.295 4.370 10 1 JICF CCC(=O)C[C@@]1(OC)Oc2cc(C=Cc3ccc(O)c(O)c3)oc(=O)c2C1=Cc1ccc(O)c(O)c1 2356664762 HQXJUCNURVOISN-HHHXNRCGSA-N 492.480 4.278 10 1 JICF O=C1C[C@@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1 593295 WWFSTTKCQATYGJ-IMRHEYAYSA-N 498.333 4.158 10 1 JICF Cc1ccc(C)n1-c1cc(C(=O)N2CCC[C@@H](c3ccc(CC(=O)O)cc3)C2)ccc1C(=O)O 221053979 JVESFSFZJCGKNV-JOCHJYFZSA-N 460.530 4.439 10 1 JICF COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C)c2)cc1 38515418 GCWRCNRBFFLLGC-UHFFFAOYSA-N 472.950 4.181 10 1 JICF Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1C 299813039 KGDCSUAXCAVFRV-UHFFFAOYSA-N 487.607 4.002 10 1 JICF COc1ccc(O[C@@H]([C@H](CO)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc3cc(C)nn3c2)cc1 299831899 OTUCUOIZHZESJW-CAOCKLPOSA-N 490.520 4.294 10 1 JICF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(N(C)C)cc2)[C@]12C(=O)Nc1ccc(F)cc12 299849356 KKDKTQNNXMYEBC-DXBVXKBHSA-N 475.520 4.206 10 1 JICF Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2cccc3nonc23)cc1 8595545 FZADKBMMIVTAGG-UHFFFAOYSA-N 456.911 4.019 10 1 JICF aggregator CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=NCCc2cc(O)c(O)cc21 2356527813 OAIJXTDQJIUEGV-ZDWFVDTJSA-N 450.579 4.496 10 1 JICF CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(C)cc3nc12 29398229 OLTTVCJMWJDDLF-UHFFFAOYSA-N 464.547 4.180 10 1 JICF CCOC(=O)c1ccccc1NC(=O)c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1 29551703 ZPWHRYLRFCWZLF-UHFFFAOYSA-N 451.567 4.013 10 1 JICF COc1ccc(OC)c(C(=O)C[C@]2(c3cc(C)ccc3O)NCCc3c(C(=O)O)cccc32)c1 963126619 WFSVAPSXRIHMNZ-MHZLTWQESA-N 461.514 4.078 10 1 JICF CN(C)c1ccc(CN2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)c3cnccn3)CC2)cc1 61904883 HLGCZIVHTNRRDO-RUZDIDTESA-N 464.013 4.314 10 3 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccccc1)Oc1cc(O)cc(O)c12 587834329 QWCTZDVOGQCPFB-AQZJZZMPSA-N 484.321 4.480 10 1 JICF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3CCOCC3)c(F)c2)cn1 38348451 AAHZBAYAPUITFQ-UHFFFAOYSA-N 489.956 4.051 10 1 JICF Cc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc([C@@H]2CC[C@@H](N(C)C)[C@@H](C)O2)c1O)C3=O 2356716381 LCNXLRHNCJLJRN-GIWSNZPPSA-N 461.514 4.211 10 1 JICF Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4sccc4[N+](=O)[O-])c3nc12 5845766 CRHQNNPYLHYQSK-UHFFFAOYSA-O 464.571 4.255 10 1 JICF Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCSCC3)ccc3c2C(=O)c2ccccc2C3=O)cc1 82156634 TZYABSSOMURSRW-UHFFFAOYSA-N 499.592 4.010 10 1 JICF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 963151697 YCYHHQATXBQZGV-RBUKOAKNSA-N 488.566 4.377 10 1 JICF O=C1[C@@H]2[C@@H](c3ccccc3)NC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 588169 UXPTXBKAXWFVIX-PCCBWWKXSA-N 491.330 4.262 10 1 JICF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 4229375 VIJPJSOPZBXYLA-NOZRDPDXSA-N 488.588 4.172 10 1 JICF O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 71295095 GGZOCCRMEBZMPC-HXUWFJFHSA-N 454.442 4.162 10 1 JICF CCN(CC)C1CCC(C)(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)CC1 1772617303 ICQXQZUVCBUGLO-UHFFFAOYSA-N 460.644 4.371 10 1 JICF COc1ccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 73162698 FLKYPZAGLCXUPN-RUZDIDTESA-N 492.591 4.212 10 1 JICF Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCCC3)ccc3c2C(=O)c2ccccc2C3=O)cc1 82155509 FVPZMLRJMANOLO-UHFFFAOYSA-N 467.525 4.057 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 587477195 DUMUTKZHEJDDGP-BVAGGSTKSA-N 462.454 4.025 10 1 JICF COc1ccc(N2CCN(C(=O)c3ccc(CNC(=O)NCc4ccc(Cl)cc4)cc3)CC2)cc1 73316279 CTIGKCBISRMKAY-UHFFFAOYSA-N 493.007 4.310 10 1 JICF CN(C)C(=O)Cc1nn(-c2ccc(OC/C=C/CF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C 473113703 KFYSURZJEVMQBR-SNAWJCMRSA-N 482.943 4.066 10 1 JICF COc1ccc2nc(C)c(C(=O)NCCOc3ccc(N4CCC(C(F)(F)F)CC4)cc3)n2c1 1857561547 HRQJAEGFFBOBCM-UHFFFAOYSA-N 476.499 4.239 10 1 JICF CCOC(=O)c1c(CN(C)C)n(C)c2c(O)c(/N=N\C(N)=O)c3ccc(Br)cc3c12 102491119 MQHUFUXBAXMQAM-VHXPQNKSSA-N 476.331 4.200 10 1 JICF CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4csc(NC(C)=O)n4)cc3)C2)cc1 142235375 KQHJBKDSUDGYAQ-INIZCTEOSA-N 480.590 4.259 10 1 JICF CC[C@H](c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)n1cc(I)c(C)n1 587185647 VUMRJTVHTOCXTC-QGZVFWFLSA-N 496.308 4.447 10 1 JICF CCS(=O)(=O)Nc1cnc2c(c1)-c1cnc(O)c3c1c(cn3C)CN2c1ccc(F)cc1F 1857647751 UNTTVZIWAZCFHQ-UHFFFAOYSA-N 471.489 4.032 10 1 JICF CN1c2ccc(C3=CCCCC3)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO 95878274 HPGNQTFQBLJYGN-HFRGRHLUSA-N 456.583 4.346 10 1 JICF CC1=NN(C(=O)CN2CCCCC2)[C@@H](c2cc(Br)cc(Br)c2O)C1 299864086 LWJNWROJQIIXOJ-OAHLLOKOSA-N 459.182 4.052 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc12 587617936 RLNQDDAEXHQCPW-WSHBGFIESA-N 482.444 4.363 10 1 JICF C[C@H]1CO[C@](C)(Cc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)O1 653669545 VPEUFXPHHKLCRR-FYSMJZIKSA-N 486.977 4.461 10 1 JICF COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CCN(C)[C@H](C)C(=O)O)(c1ccccc1)C2=O 28571339 LVLIPXUTHJTYCL-VERVWZFWSA-N 450.318 4.114 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC3CC3)cccc12 29487306 RCXYEYMICFSGCD-UHFFFAOYSA-N 476.558 4.404 10 1 JICF O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(NC4CCCC4)nn23)cc1 299868599 RWSWRJHBXGSURV-UHFFFAOYSA-N 474.609 4.482 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21c2cccc(Br)c2CCN1C 963278300 AHUAWYSQOSXCEF-DEOSSOPVSA-N 466.331 4.199 10 1 JICF Cc1c(O)ccc2c1[C@@](CCCCCCC(=O)O)(c1ccc(N(C)C)cc1)N[C@H](C(=O)O)C2 963505966 DEVLSNVANITILC-HFZDXXHNSA-N 454.567 4.034 10 1 JICF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)c(O)cc(O)c21 587348763 DTBCBKCQMOAJTP-FIPFOOKPSA-N 484.435 4.495 10 1 JICF C[C@H](NC(=O)Cc1cnccn1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772629758 HEEBYJFPGOVHET-CCLHPLFOSA-N 472.589 4.343 10 1 JICF CC(C)NC(=O)c1cccc2nc(-c3ccc(COC(=O)Cc4ccc(O)c(O)c4)cc3)oc12 653831413 WWHDTCSZZIUAPU-UHFFFAOYSA-N 460.486 4.330 10 1 JICF Cc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)ccc[n+]1[O-] 38429989 QEIMSJXHWROQQP-UHFFFAOYSA-N 460.939 4.101 10 1 JICF Clc1ccc(-c2ccc(C/N=N/c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1 169687802 SBYBRWPPKVGCFE-AZPGRJICSA-N 468.945 4.347 10 1 JICF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(O)c(O)c(Cl)c2)N1C(=O)c1ccccc1 963414324 KAWCHJAWFRUJFS-SIKLNZKXSA-N 462.889 4.474 10 1 JICF O=C(O)/C=C/c1ccc(Oc2c(O)cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)O3)cc1 70454862 SWMNWOAIJQBMDA-DPAQFELZSA-N 450.399 4.106 10 1 JICF biogenic,in-vitro C[C@@H]1Cc2cc(Br)c(F)cc2C(c2ccc(O)cc2O)(c2ccc(O)cc2O)N1 587822522 OVEZXPMXAFUBHR-LLVKDONJSA-N 460.299 4.237 10 1 JICF NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 15937513 TZJDSTPGTHQXPB-SFHVURJKSA-N 489.370 4.084 10 3 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccccc1)[C@H]2O 587851001 UBYUYCAIMYAUCU-YBBUZWRVSA-N 486.337 4.272 10 1 JICF C[C@H]1CCCC[C@@H](C)[C@@H]2CC(=O)N3C(=O)c4cccc(O)c4[C@]3(O[C@@H]1[C@H](C)C(=O)c1ccc[nH]1)O2 2356776581 VOVIXJKPXLCBEJ-HTYKNAEMSA-N 480.561 4.352 10 1 JICF COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)ccc2c(=O)n1-c1ccc(N)cc1 13863112 BSAJHXJFZNFRLJ-UHFFFAOYSA-N 490.512 4.061 10 1 JICF CN1CCN(c2ccc(/C=C/c3cc(/C=C/c4ccc(N5CCN(C)CC5)cc4)ncn3)cc2)CC1 95574016 STKDVMHZHNRUJF-LQIBPGRFSA-N 480.660 4.321 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@H]1c1ccc(O)c(O)c1 587480058 KJPNDCQTAFBMPL-RRPNLBNLSA-N 492.480 4.191 10 1 JICF CN(C)c1ccc([C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)Nc2cccc(N)c2)cc1 3846615 FHTFOAUBHCGKMN-QFIPXVFZSA-N 456.546 4.319 10 1 JICF biogenic Cc1nn(-c2cccc([N+](=O)[O-])c2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864599 WKNZHUCXTZPZAB-QURGRASLSA-N 469.435 4.315 10 1 JICF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c[n+]1[O-] 38851902 UYDWOCBSVDGHRY-UHFFFAOYSA-N 486.855 4.212 10 1 JICF COc1ccccc1N1CCN(C[C@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)CC1 40937509 IGYMVHWPMKKMNE-SANMLTNESA-N 487.644 4.210 10 1 JICF C[C@@]1(c2c(O)ccc3ccc(=O)oc23)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177541 DBJGQBMLOACUAM-FKIZINRSSA-N 453.800 4.033 10 1 JICF [N-]=[N+]=NCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 38841318 PHQSHZKOEWESCM-UHFFFAOYSA-N 450.446 4.448 10 1 JICF Nc1c(S(=O)(=O)O)cc(Nc2cccc(C(F)(F)F)c2)c2c1C(=O)c1ccccc1C2=O 66065927 KQJNSGUHFJVYEV-UHFFFAOYSA-N 462.405 4.053 10 1 JICF O=C(c1ccccc1)c1ccccc1Nc1nc(N[C@@H](CO)Cc2ccccc2)ncc1[N+](=O)[O-] 64516365 LCERCHFLKPCOBL-HXUWFJFHSA-N 469.501 4.375 10 1 JICF CN(C)CCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2 72177232 AXRCXUFFPRZXER-AJTFRIOCSA-N 497.643 4.297 10 1 JICF O=c1oc(C=Cc2ccc(O)cc2)cc2c1[C@H]([C@H]1C=C(O)C=C(O)O1)[C@H](c1ccc(O)c(O)c1)O2 2356697533 TUMCJQFDICFYRG-PBXXJUDPSA-N 476.437 4.384 10 1 JICF COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2cccc(N)c2)cc(OC)c1OC 87722075 IHOKTZXWKOMHBF-OAQYLSRUSA-N 450.535 4.048 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c21 586952377 CKNLLBXBFNJKAD-UHFFFAOYSA-N 486.534 4.263 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)cc(O)c(O)c12 587835165 VMZLIRBQSZPJLK-VCGICTTQSA-N 470.294 4.076 10 1 JICF O=C(NCc1ccc(N2CCN(c3ccncc3)CC2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 1857644919 QLECEEZWKAKWGN-UHFFFAOYSA-N 485.466 4.265 10 1 JICF COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 29314523 YAGRMRDDBJZSND-NRFANRHFSA-N 480.517 4.374 10 1 JICF COc1cc2c(cc1OC)[C@@](c1cc(O)c(O)c([N+](=O)[O-])c1)(c1ccccc1F)N(C)[C@@H](C)C2 962561755 DYOLIUDDXBHMJC-HWRSSNJWSA-N 468.481 4.331 10 1 JICF COc1ccc(C[C@]2(c3c(O)cc(O)cc3O)NCCc3cnc4c(OC)cccc4c32)cc1 963067969 PJTVBFLQRFCEPJ-MHZLTWQESA-N 458.514 4.001 10 1 JICF COc1ccc(N2CCN(CCc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2)c(OC)c1 45192877 MGWXSINCESZYLC-UHFFFAOYSA-N 490.560 4.229 10 1 JICF Cc1cc(NS(C)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1 84603188 LTQWNQOQFFXHAJ-UHFFFAOYSA-N 484.603 4.397 10 1 JICF N[C@H](Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)c1ccc(Br)cc1F 587143970 GNTNZWFULIEIAR-QGZVFWFLSA-N 464.294 4.482 10 1 JICF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(O)c(O)cc21 2356527811 OAIJXTDQJIUEGV-HFXUHXBXSA-N 450.579 4.496 10 1 JICF O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)OC[C@@H]1CCCO1 40848316 KEPWZYCHQXYTEN-FQEVSTJZSA-N 480.542 4.446 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(O)c(O)c12 587834303 RLHLVJFOZVOIHH-RULNZOCKSA-N 454.295 4.370 10 1 JICF CC(C)N1CCN(c2ccc(CNC(=O)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)cc2)CC1 1857753904 FIGACPGSPOLUKA-UHFFFAOYSA-N 450.461 4.074 10 1 JICF Cc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c34)c(O)c3ccccc23)cc1 103267414 SAYUUODHNIFKDW-UHFFFAOYSA-N 463.544 4.472 10 1 JICF CCCN1[C@H](C)Cc2ccccc2[C@]12C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 963238165 HYZMETUZLLUKKJ-WXWDTJSGSA-N 461.514 4.112 10 1 JICF Nc1c(-c2cccnc2)ncc2c1C(=O)c1c(-c3ccccn3)nn(-c3ccc(F)cc3F)c1C2=O 1857619312 IOIRIAXEZBQMFS-UHFFFAOYSA-N 480.434 4.027 10 1 JICF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2c(O)ccc(Cl)c2Br)N1 962639569 VIBCXZLUFQIBIW-ABAIWWIYSA-N 466.637 4.395 10 1 JICF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@H]3c3cccc(C=O)c3O)nc(Cl)nc21 963916511 TUBPYLPWWRTVRL-HXUWFJFHSA-N 463.925 4.436 10 1 JICF O=C(CNC(=O)Cc1ccccc1)N=Nc1c(O)n(Cc2ccc3c(c2)OCO3)c2ccccc12 253978861 SSDLNWGCFNMYIN-UHFFFAOYSA-N 470.485 4.093 10 1 JICF aggregator C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc(O)c1C(=O)c1cccc(O)c12 587832641 KDTQKFXMZNEZNJ-RULNZOCKSA-N 454.295 4.370 10 1 JICF COc1cc([C@@H]2c3cc(O)c(O)cc3[C@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O 26380586 NATXYXCFDCVATR-JDGBCZCZSA-N 481.476 4.048 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 29124677 OMCVJWMCHGSQOI-KDURUIRLSA-N 451.592 4.350 10 1 JICF COc1cc2c(cc1OC)N(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2 66078420 YTILAONXGBUWJA-UHFFFAOYSA-N 493.398 4.056 10 1 JICF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2C1=O 95849318 QSGCCBXTIZPHMD-XVTZWQNCSA-N 494.463 4.412 10 1 JICF COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(CP(=O)(O)O)c1O 89455620 PKDOPQVVFADIBO-CHHVJCJISA-N 471.880 4.138 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 587477197 DUMUTKZHEJDDGP-OZXSUGGESA-N 462.454 4.025 10 1 JICF O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3nnc(-c4cccc(Cl)c4)o3)C2=O)cc1 103265663 GJJIUGQINIPYGI-NVNXTCNLSA-N 457.920 4.490 10 1 JICF Cc1ccc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c(O)c1 963067484 QEUOVKPMUYOUNN-CLHVYKLBSA-N 480.561 4.443 10 1 JICF Cc1cc(C)c(C)c(OC[C@]2(c3ccc(O)cc3O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963235902 WHQVVTHEAFYMQW-VAVYLYDRSA-N 484.552 4.493 10 1 JICF CC(C)Oc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)N4CCOCC4)cc3)C2)cc1 1772592745 WSHRQCBSUALSQM-NBGIEHNGSA-N 453.583 4.234 10 1 JICF COc1ccc2c(c1)CC[C@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21 22933622 DVXDATODDZJCOX-NDEPHWFRSA-N 498.671 4.180 10 1 JICF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(N)cc1 4201194 SNZCCCVGJJIHDU-YMYHYNAYSA-N 499.611 4.183 10 1 JICF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 4229376 VIJPJSOPZBXYLA-ZCYQVOJMSA-N 488.588 4.172 10 1 JICF COc1ccc(OC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)cc1 28604512 HFGFXADTXQORAA-RUZDIDTESA-N 480.521 4.078 10 1 JICF Oc1ccc2c(c1)[C@@](c1cnn(-c3ccccc3)c1)(c1cc(Br)ccc1O)NCC2 963340028 FARMXJRAFAXHFT-DEOSSOPVSA-N 462.347 4.484 10 1 JICF COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCN(C)CC3)o2)cc1OC 1857557822 OYVIHTZTVPKPCF-UHFFFAOYSA-N 464.444 4.071 10 1 JICF Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4ccc(F)cc4)c3c2)c2ccnc(O)c21 1911583066 NUBWHKXUTYMYPU-UHFFFAOYSA-N 464.522 4.460 10 1 JICF COc1ccc(CNC[C@@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC 40423644 LYECPEAOXPXURS-XMMPIXPASA-N 462.590 4.186 10 1 JICF COc1cc(CNC(=S)SCc2nc(O)c3cc(C)sc3n2)cc(OC)c1OC 1857632428 LMARPBYZCNGDKQ-UHFFFAOYSA-N 451.595 4.039 10 1 JICF CN(C)c1ccc(/C=C/c2cnc(OCCOCCOCCF)c([125I])c2)cc1 100067270 QJJDEUQQBSJKPO-NDICBEOUSA-N 498.353 4.304 10 1 JICF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(C=[N+]=[N-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341174 XYTBHCUMSDQKFK-OTPAQWSUSA-N 467.497 4.329 10 1 JICF COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCCc3ccccc3)c2)ccc1O 85625588 OVOSEGXWEUXVNG-HSZRJFAPSA-N 480.557 4.319 10 1 JICF biogenic,in-vitro C[C@]1(c2c(O)ccc3ccc(=O)oc23)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177550 DBJGQBMLOACUAM-ODXCJYRJSA-N 453.800 4.033 10 1 JICF CN(C)c1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@@]23Cc2ccccc2C3=O)cc1 84669341 BYVRPSSCYCCQCX-CUBQBAPOSA-N 450.538 4.025 10 1 JICF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)c1 586931230 YWBWLMLOTFDDMN-UHFFFAOYSA-N 459.527 4.036 10 1 JICF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 587536983 ZWLJNEDPHUENQJ-RPLLCQBOSA-N 458.466 4.246 10 1 JICF C[C@@]1(c2c(O)ccc3ccc(=O)oc23)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177547 DBJGQBMLOACUAM-MPBGBICISA-N 453.800 4.033 10 1 JICF CC1=NN(c2ccccc2)C(=O)/C1=C(\c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 1857760596 IOWVOKFODLZEHJ-CYYJNZCTSA-N 466.541 4.371 10 1 JICF O=C(NCCc1ccccc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12 45254792 VYOIZRAKVRLMAX-UHFFFAOYSA-N 472.979 4.118 10 1 JICF CN(C)CCCC(=O)Nc1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 205063503 HZXKEHVVAJCFME-UHFFFAOYSA-N 471.483 4.387 10 1 JICF COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)s2)c(O[C@H]2CCOC2)c1 587926835 QKLCEKGAUZEJGZ-SFHVURJKSA-N 455.532 4.486 10 1 JICF CCOC(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1 1911583951 OMVJLLWQQVXLOS-UHFFFAOYSA-N 492.779 4.097 10 1 JICF C[C@]1(COc2ccc(N3CCC(Oc4ccccc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 34086764 ILTPSMAXNJSNTE-XMMPIXPASA-N 450.495 4.069 10 1 JICF O=c1c(/N=N/c2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 169724786 IYPHPQODKSHEHV-GHVJWSGMSA-N 465.447 4.403 10 1 JICF Cc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(NS(C)(=O)=O)cc2)cc1 84597137 DJVGADARSZKSLU-UHFFFAOYSA-N 464.547 4.027 10 1 JICF Oc1cc(O)c2c(c1)[C@H]1[C@H](c3cc(O)cc(O)c3[C@H]1c1ccc(O)c(O)c1)[C@@H]2c1ccc(O)c(O)c1 257506921 OUDYWAFAPCRIEI-NFFAYCCRSA-N 486.476 4.490 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c12 587832110 JHWKIKYDLBEILA-JUZXBQNTSA-N 498.304 4.068 10 1 JICF COC[C@]1(c2c(O)cc(OC)cc2OC)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961791259 WXEINFVQXBBAFJ-HHHXNRCGSA-N 484.593 4.451 10 1 JICF CN1CCCN(c2cc(NCCN3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1 1772649447 MHVIXEGFFZJELQ-UHFFFAOYSA-N 459.594 4.079 10 1 JICF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Cl)cc3)C2)c(O)c1 40873568 UPKHLAYDTZVLHX-NRFANRHFSA-N 457.939 4.057 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=[N+]=[N-])([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587744787 INSNCCIAUAKQFL-XSXHMXBXSA-N 453.356 4.018 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccccc1)[C@H]2O 587850462 QFWDYVCYKUCAGN-BHGARQKDSA-N 486.337 4.272 10 1 JICF COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)C[C@H]2c2ccc(O)c(OC)c2)cc1 29044054 XUUKOWGPQSYKBO-FQEVSTJZSA-N 465.531 4.369 10 1 JICF C[C@@H]1CCCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12 40575389 HFKJQZKHUWDHMH-GFCCVEGCSA-N 450.973 4.160 10 1 JICF COc1cc2c3c(c1)O[C@](CSc1nc4ccc(OC)cc4[nH]1)(c1ccc(O)c(O)c1)[C@@H](C2)C3=O 587449365 OQKKPWCDVKECBX-MRDQGFSESA-N 490.537 4.427 10 1 JICF CC(=O)c1ccc2c(c1)[C@](C)(c1cc(O)c(O)cc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628414 HBJUCEQJJXYTJK-DFBJGRDBSA-N 455.507 4.119 10 1 JICF O=C(c1ccc(/C=C2\SC(=S)N(c3cccc(OC(F)(F)F)c3)C2=O)cc1)N1CCOCC1 1911579866 GHTQQTKIRCWENJ-PDGQHHTCSA-N 494.516 4.463 10 1 JICF Cc1cc(C)cc(NC(=S)/N=N/c2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 101848315 NOUPIECGVFNXEQ-OCOZRVBESA-N 487.607 4.002 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)ccc(O)c12 587834529 SCFXWJZGWVOAGM-BGJPBQGDSA-N 454.295 4.370 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)c(O)cc(O)c12 587835132 VEXHCIKDIKNEFH-VCGICTTQSA-N 470.294 4.076 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C=[N+]=[N-])([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587744783 INSNCCIAUAKQFL-TUIFFPIZSA-N 453.356 4.018 10 1 JICF O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1 1857614659 BBJOWFOCZPEQNE-NVMNQCDNSA-N 487.404 4.157 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1c1ccc(O)c(O)c1 587480657 KJPNDCQTAFBMPL-SXOMAYOGSA-N 492.480 4.191 10 1 JICF COC[C@@]1(c2c(O)cc(OC)cc2OC)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961791269 WXEINFVQXBBAFJ-MHZLTWQESA-N 484.593 4.451 10 1 JICF CCCc1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)C(C)(C)C2 26166683 SLVSZZHXJOLNNY-MHZLTWQESA-N 465.638 4.224 10 1 JICF CCOc1cc(Br)c(Br)c(CNc2ccc3[nH]c(=O)[nH]c3c2)c1O 299822486 RAFKFMVIJPWJAB-UHFFFAOYSA-N 457.122 4.098 10 1 JICF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O 587535513 KGFFWHPAVNWMAJ-IZLXSDGUSA-N 488.492 4.411 10 1 JICF CN1CC[C@@H](NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1 1857570807 JQYNBBAXGSXALE-HXUWFJFHSA-N 477.572 4.361 10 1 JICF CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12 40568645 JMMVFKHCJVTTMG-UHFFFAOYSA-N 472.979 4.418 10 1 JICF CCCCC[C@H](C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN)c1)c1cc(O)c(O)c(OC)c1 85625549 JXOKKCDAOCAACA-WIYYLYMNSA-N 475.582 4.114 10 1 JICF biogenic,in-vitro C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587264550 HZALRUOMXAHDQK-NSHDSACASA-N 457.402 4.328 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1ccc(O)cc1O[C@H]2c1ccc(O)c(O)c1 587617099 OXFLTCJMGFYRGN-MXSCXNJPSA-N 498.443 4.226 10 1 JICF C[C@@H](NC(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1Oc1ccc(N2CCN(C)CC2)cc1)c1ccccc1 66259619 VJHJFXLNIQUNTR-SGNYCRIWSA-N 498.627 4.315 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(OC)cc2O[C@@H]1c1ccc(O)c(O)c1 587480023 KJPNDCQTAFBMPL-KAYWLYCHSA-N 492.480 4.191 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587830933 GAOQEAQVOJFZTM-BUBHHJDNSA-N 484.321 4.384 10 1 JICF COc1cccc2c1cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C(=N)N)c1 13474319 DDDMCGGVAQNMNT-UHFFFAOYSA-O 470.597 4.109 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)ccc(Cl)c12 26935914 NPEMQTFCLPLGGM-UHFFFAOYSA-N 470.938 4.264 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82188066 GZGLAULUKVJCNH-HXUWFJFHSA-N 483.620 4.445 10 1 JICF CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 169346746 PYNNLEIBRBUNSI-UHFFFAOYSA-N 465.985 4.492 10 1 JICF COc1cc(O)c([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c(Cl)c1 963161201 XVRJFGFBGCAYFG-HSZRJFAPSA-N 468.937 4.442 10 1 JICF COc1ccc(Cl)c2c1CCN[C@@]21C(c2ccc(O)cc2)=COc2cc(O)c(OC)c(O)c21 963257961 MJLCRLBDBZGKGI-VWLOTQADSA-N 467.905 4.297 10 1 JICF Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)c3c2c(O)n(-c2ccc4c(c2)OCO4)c3O)cc1 169717966 XYESNDMCASAEDC-HSZRJFAPSA-N 481.460 4.320 10 1 JICF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95859447 MFZVISJYBZETPX-RHGYRFJNSA-N 493.570 4.124 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(OC)cccc12 26844160 MPBMTYCPNDQLNV-UHFFFAOYSA-N 468.491 4.429 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)ccc(O)c12 587830494 CRFZNFPYDKZGBD-QVQLBTGDSA-N 454.295 4.370 10 1 JICF CN(C)c1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1 1772642739 QPDSZTJGMXZZOF-WKRCLWGVSA-N 451.573 4.131 10 1 JICF O=[N+]([O-])OCCCN1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1 71341904 PVQZLAMRNGISIW-UHFFFAOYSA-N 471.945 4.053 10 1 JICF CC(C)COC(=O)c1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1857639139 XEJCIPUBXRRMJL-PQDCBLBRSA-N 469.584 4.397 10 1 JICF O=C1CS[C@@H](c2ccc(O)cc2O)N1c1nnc(Cn2c3ccccc3c3ccccc32)o1 53243669 JIYPZNPRVVOQTH-QHCPKHFHSA-N 458.499 4.416 10 1 JICF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cs1 587013921 FREGHXPSSXUESQ-UHFFFAOYSA-N 460.515 4.487 10 1 JICF CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[n+]([O-])c2)cc1)c1ncco1 113625633 TVDIXCWCXMBKSU-UHFFFAOYSA-N 497.960 4.319 10 1 JICF CC(=O)O[C@@H]1[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)O[C@@H](CN=[N+]=[N-])[C@H]1OC(C)=O 253637860 LWKOQMLQLISUER-XGUBFFRZSA-N 462.677 4.068 10 1 JICF O=C(O)C=Cc1ccc(Oc2c(O)cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)O3)cc1 2356776457 SWMNWOAIJQBMDA-LJQANCHMSA-N 450.399 4.106 10 1 JICF CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@@H](CO)[C@H]1O2 95901919 MRJCPWMBHXTRFB-UXLOVFDUSA-N 488.584 4.246 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 587616611 KYAIOKFVWNWEEA-AQHOXQCLSA-N 498.443 4.069 10 1 JICF O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1COC(=O)/C=C/c1ccc(O)c(O)c1 1857755298 HDUFEZXGXQKIQW-MKICQXMISA-N 462.454 4.022 10 1 JICF COc1ccc(N2CCN(C(=O)[C@@H]3c4ccccc4C(=O)N(C)[C@@H]3c3c[nH]c4ccccc34)CC2)cc1 9560793 KLJSEVJWPKVOOH-VSGBNLITSA-N 494.595 4.436 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1C 95598602 GIBQUKBMIUQJHU-BGYRXZFFSA-N 480.634 4.361 10 1 JICF O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cncnc2)cc1 113625292 DDLGMNHNYBYZNA-UHFFFAOYSA-N 450.907 4.224 10 1 JICF CC(C)=CCc1c(O)c(O)c2oc3c4c(cc(O)c3c(=O)c2c1CCC(C)(C)O)O[C@H](C(C)(C)O)C4 238735296 JGHVJKITVFRFAO-IBGZPJMESA-N 498.572 4.350 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(OC)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 587481290 BGUPJQNCFRTMCJ-HHHXNRCGSA-N 492.480 4.435 10 1 JICF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Cl)cc3)C2)c(O)c1 40873570 UPKHLAYDTZVLHX-OAQYLSRUSA-N 457.939 4.057 10 1 JICF O=C(Cc1ccc(Br)cc1)NCc1cc(CN2CCCC2)c(O)c2ncccc12 1857640275 UGHCTHKBGUOWFX-UHFFFAOYSA-N 454.368 4.158 10 1 JICF NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 26845397 ULUMRZYMQFUBKR-UHFFFAOYSA-N 451.508 4.130 10 1 JICF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 587535567 LHSFVKSAJFULKW-SVBPBHIXSA-N 474.465 4.108 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1 587822726 QKFAUSDEVANHTE-SAHAZLINSA-N 460.299 4.237 10 1 JICF CCOc1cc(C/N=N/c2nc(O)c(CC(=O)O)s2)ccc1OS(=O)(=O)c1ccc(C)cc1 169689115 HUKKSOXIRZLUFW-ZNTNEXAZSA-N 491.547 4.235 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2)CC1 962764224 KXAMLYJCXCTHRG-YADHBBJMSA-N 460.496 4.201 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 587748469 UZYPLRRKMNQUKD-YEJXKQKISA-N 464.335 4.131 10 1 JICF CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 13809141 DNWNLDCESILCLO-UHFFFAOYSA-N 463.534 4.083 10 1 JICF CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)c4cnc(NC(=O)CO)s4)cc3)C2)cc1 96172981 BXUOLBBAELXNCZ-QGZVFWFLSA-N 495.601 4.117 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)c(O)cc(O)c12 587835129 VEXHCIKDIKNEFH-SDWAUSNYSA-N 470.294 4.076 10 1 JICF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)c2ccc3ccccc3c2Oc2cc(O)cc(O)c21 963468729 IUZZZODGOCORTH-PPHZAIPVSA-N 455.466 4.262 10 1 JICF C[C@]1(c2ccc(O)c(CN3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342808 HLPHNRQADJZDKH-XNMGPUDCSA-N 463.505 4.343 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(CN(Cc3ccccn3)Cc3ccccn3)[nH]c21 95587707 UYMPRIDDBSTTKY-UHFFFAOYSA-N 459.509 4.331 10 1 JICF Cc1ccc(NC(=S)/N=N\c2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1C 8690920 KGDCSUAXCAVFRV-IZHYLOQSSA-N 487.607 4.002 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccccc1)[C@H]2O 587850468 QFWDYVCYKUCAGN-OMPFQRBPSA-N 486.337 4.272 10 1 JICF C[C@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@@H]1O 2356321690 KZBVMTUCMLZJAW-YRKLHJTHSA-N 487.552 4.044 10 1 JICF COc1ccc(-n2c(O)c3c(c2O)C2(O[C@@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1 169717967 POARSKSBXGHKQY-JOCHJYFZSA-N 453.450 4.291 10 1 JICF CC(=O)Nc1ccc(O)c([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587741097 LPSRDGDJMTZNJO-PPNCNERWSA-N 462.363 4.105 10 1 JICF COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccn4)cc3)CC2)c(OC)c1 35974428 KKVXRFAQMOVXOX-UHFFFAOYSA-N 474.605 4.098 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82188064 GZGLAULUKVJCNH-FQEVSTJZSA-N 483.620 4.445 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 587616614 KYAIOKFVWNWEEA-WSHBGFIESA-N 498.443 4.069 10 1 JICF COc1ccc(N2CCN(C[C@H](O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)cc1 73142012 QZCWDXQPDVWPIR-VWLOTQADSA-N 492.591 4.212 10 1 JICF CC(C)(C)OC(=O)N1[C@H](C(=O)O)CS[C@@H]1c1cc(Br)cc(Br)c1O 45321153 PPNABWXSABAUJU-CMPLNLGQSA-N 483.178 4.353 10 1 JICF CC(=O)O[C@@H]1c2c3c(c(O)c4c2[C@@H](Cc2c(O)cc(C)cc2-4)O[C@H]1C)C(=O)c1cccc(O)c1C3=O 2356323081 HTMHRMTVLWOVAR-MGFQLTSQSA-N 486.476 4.174 10 1 JICF CCc1ccc2c(c1)C(=O)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)[C@H](c1ccc(O)c(O)c1)O2 587452599 FPCGWQCTPBZALX-BLIZRMSTSA-N 458.466 4.172 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(/C=C\c3ccc(O)c(O)c3)OC(=O)C2)N1 587834041 PSQVYAKZALMZOC-SJEAIMOWSA-N 460.299 4.273 10 1 JICF CCCC[C@H]1CC[C@](CCc2cc(CN3CCCC3=O)c(O)c(OC)c2)(OC(C)=O)C[C@H]1O 85627672 BJNSUFWQCVTVHO-HXAGEGRHSA-N 461.599 4.109 10 1 JICF biogenic,in-vitro CN1C[C@H](CNC(=O)c2ccc(Br)cc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 103297514 UKLJKXJZPLDZRC-ZAOYMGCJSA-N 452.396 4.331 10 1 JICF COc1ccc(S(=O)(=O)n2cc(C(=O)c3ccc(F)cc3)nc2-c2ccc(N(C)C)cc2)cc1 72106988 AKQRYLRLIVHVAC-UHFFFAOYSA-N 479.533 4.232 10 1 JICF COc1ccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 73162693 FLKYPZAGLCXUPN-VWLOTQADSA-N 492.591 4.212 10 1 JICF C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)C1 35065191 WEUDQTGTKMKGID-CHWSQXEVSA-N 465.000 4.264 10 1 JICF CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@H]1O2 95899973 VYGASUNDANZNMF-UXLOVFDUSA-N 472.585 4.121 10 1 JICF COc1ccc(Oc2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1 95582350 QKYFAPOBHZMRMF-UNOMPAQXSA-N 481.555 4.267 10 1 JICF COc1cc2c(cc1OC)[C@]1(C(=O)[C@@H](c3ccc(O)c(O)c3)Oc3ccc(C)cc31)N(C)[C@H](C)C2 962574154 SYPHNMRGCURASJ-PPESNGSESA-N 475.541 4.246 10 1 JICF O=c1ccc2ccc(OC[C@@H](O)CSc3nnc(-c4ccco4)c(-c4ccco4)n3)cc2o1 1857614261 NJKWWVOFBDZNSG-OAHLLOKOSA-N 463.471 4.030 10 1 JICF O=C(NCc1cc(F)c(N2[C@H]3CC[C@@H]2CC2(C3)OCCO2)cc1F)Nc1cccc2[nH]ncc12 14973562 BFWAWXBJKZRNRK-IYBDPMFKSA-N 469.492 4.037 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccsc2)s1 95598612 HQCFSEQNFRDYMU-GASCZTMLSA-N 463.650 4.473 10 1 JICF O=C1N=C(N2CCN(Cc3ccc(C(=O)O)cc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1 96174478 SOFUUVSWPFTAGY-UNOMPAQXSA-N 476.385 4.480 10 1 JICF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 587535704 NJPQOJKYFOGVHR-KAYWLYCHSA-N 474.465 4.108 10 1 JICF C/C(=C\C[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O)CCc1ccnc(N)c1 85592740 NWHGEAFRMBQAAA-JENPVYSDSA-N 460.530 4.006 10 1 JICF biogenic,in-vitro COc1ccccc1C(=O)C[C@]1(c2ccc(C)cc2O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963234678 VFKCPWAGXOIZBC-FUFSCUOVSA-N 482.536 4.373 10 1 JICF COc1ccc(OC[C@@]2(c3ccc(O)cc3O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C(C)(C)C)c1 962902792 LZJYUXPGUFSJEA-NEKDWFFYSA-N 495.547 4.465 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(OC)cc(O)c21 587486999 YDTKVKDUZGDSHC-SQHAQQRYSA-N 492.480 4.034 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587678568 OHUJFDMYZUYSOL-BCTVWOGZSA-N 473.136 4.467 10 1 JICF Cc1cc(OC2CC2)ccc1N1CC[C@@H](Oc2ccc([C@H](C)NC(=O)N3CCOCC3)cc2)C1 1772643832 KTUFZBLZWYNZLK-NBGIEHNGSA-N 465.594 4.297 10 1 JICF COc1ccc(N2CCC3(CC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c23)cc1 963186687 VNEOKKYCAKXDCU-KRWDZBQOSA-N 454.876 4.462 10 1 JICF O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(OC(F)(F)F)cc1 28391063 VXMJOJXDXYZEQV-NHCUHLMSSA-N 478.375 4.309 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587682445 YZJGIBBZCHXVKN-VPTHRUTESA-N 473.136 4.467 10 1 JICF CC(=O)c1ccc2c(c1)[C@](C)(c1ccc(N(C)C)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638243 SLRDBZDPGXBDQN-NVQXNPDNSA-N 452.551 4.465 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)ccc(O)c12 587834535 SCFXWJZGWVOAGM-RULNZOCKSA-N 454.295 4.370 10 1 JICF CN1C[C@H](CNC(=O)c2ccc(OC(F)(F)F)cc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 103297468 RMWJIJFYSNECTG-ZAOYMGCJSA-N 457.496 4.467 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N)ccc(O)c12 587748353 WJIVSCMXIVZKHB-RULNZOCKSA-N 453.311 4.247 10 1 JICF CCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)SC1=S 1857585387 DSOGCKKNIVHTKI-OIQMFWTRSA-N 499.589 4.175 10 1 JICF Oc1ccc2c(c1)[C@](c1cnn(-c3ccccc3)c1)(c1cc(Br)ccc1O)NCC2 963340029 FARMXJRAFAXHFT-XMMPIXPASA-N 462.347 4.484 10 1 JICF O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(I)cc1 34211017 ABLZKGQSKGXCMY-UHFFFAOYSA-N 498.729 4.371 10 1 JICF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)c(O)c1 27561622 YKMDGQGKTRRPLU-HLULCQHTSA-N 454.611 4.177 10 1 JICF Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=C1\SC(=S)N(CC(=O)O)C1=O 95584782 UUPMUTLHQBWJTD-WQRHYEAKSA-N 469.519 4.398 10 1 JICF O=C(Nc1nc(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cs1)c1cccc(O)c1 587018914 BOSBYMFZDDQTCZ-UHFFFAOYSA-N 480.505 4.344 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 587616612 KYAIOKFVWNWEEA-DANFDKMISA-N 498.443 4.069 10 1 JICF CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@H](CO)[C@@H]1O2 95599828 MRJCPWMBHXTRFB-IBNCXQOKSA-N 488.584 4.246 10 1 JICF CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@H](CO)[C@H]1O2 95901923 MRJCPWMBHXTRFB-ACEYUQJJSA-N 488.584 4.246 10 1 JICF COc1ccc2c(c1OC)[C@](C)(c1ccc(O)c(O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773519 DOGVHXQNFSBOPB-NDEPHWFRSA-N 486.524 4.127 10 1 JICF CCCC[C@@H]1CC[C@@](CCc2cc(CN3CCCC3=O)c(O)c(OC)c2)(OC(C)=O)C[C@H]1O 2356683676 BJNSUFWQCVTVHO-RQNQAMLKSA-N 461.599 4.109 10 1 JICF Cc1ccc2nsnc2c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)N1CCCCC1 35064976 IVAUMHLRGMMDAK-UHFFFAOYSA-N 495.424 4.189 10 1 JICF O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2)CC1 45496863 PTRPLYCUYNEQTN-MHZLTWQESA-N 457.618 4.201 10 1 JICF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586945052 CFSSIGGKTHKTPK-FQEVSTJZSA-N 478.574 4.370 10 1 JICF Cc1cccc2c1[C@H](c1ccc(N3CC(C(=O)O)C3)cc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903576 AYQJIBOKYDTAKV-QPPBQGQZSA-N 480.561 4.242 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c21 587120046 OSEHORAHTGDPFR-UHFFFAOYSA-N 450.420 4.481 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1ccccc12 587833555 NPULOOUOAQJURH-LXKWVVGXSA-N 484.321 4.480 10 1 JICF CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(F)cc1)CCc1cc(O)c(O)c(O)c1-2 1628469 SCUJEBAIJFDIMZ-KRWDZBQOSA-N 453.491 4.109 10 1 JICF O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCc2ccccc2C1 35065184 SPVNMJUWPOHRNG-UHFFFAOYSA-N 484.990 4.344 10 1 JICF Cc1c(C(=O)N[C@@H](C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1 45337237 VGTVHFWBAOOPBO-QFIPXVFZSA-N 480.616 4.183 10 1 JICF O=C(NCc1ccc(N2CCC(C(F)(F)F)CC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1857760638 STQSSMNBFIRILU-UHFFFAOYSA-N 452.389 4.212 10 1 JICF COc1cc(CC[C@@H](O)CC(=O)CC2(c3cc(O)c(O)c(OC)c3)CCCCC2)ccc1O 85625907 ILIONYPJNGOWDR-LJQANCHMSA-N 458.551 4.366 10 1 JICF biogenic,in-vitro C[C@H]1CO[C@@](C)(Cc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)O1 653669547 VPEUFXPHHKLCRR-UPCLLVRISA-N 486.977 4.461 10 1 JICF CC(=O)Nc1ccc(O)c([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587741091 LPSRDGDJMTZNJO-KVYCBDPGSA-N 462.363 4.105 10 1 JICF COc1ccc2c(c1)[C@]1(C(=O)c3ccc(O)c(O)c3O[C@H]1c1ccc(O)cc1)N(C(C)C)CC2 962092149 PDZIZAITWLGMHT-RRPNLBNLSA-N 461.514 4.290 10 1 JICF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95859569 QSGCCBXTIZPHMD-WOGXIUBCSA-N 494.463 4.412 10 1 JICF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](CN=[N+]=[N-])O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21 253637856 LWKOQMLQLISUER-LJISPDSOSA-N 462.677 4.068 10 1 JICF CC(=O)O[C@@H]1c2c3c(c(O)c4c2[C@H](Cc2c(O)cc(C)cc2-4)O[C@@H]1C)C(=O)c1cccc(O)c1C3=O 2356323079 HTMHRMTVLWOVAR-IHHQDRDUSA-N 486.476 4.174 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1ccccc12 587617933 RLNQDDAEXHQCPW-AQHOXQCLSA-N 482.444 4.363 10 1 JICF COc1cc2c(cc1OC)[C@@H](c1cc(F)ccc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807613 KGRXPLIGRAJMSC-VWLOTQADSA-N 474.488 4.387 10 1 JICF C[C@H]1CCCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12 40575391 HFKJQZKHUWDHMH-LBPRGKRZSA-N 450.973 4.160 10 1 JICF O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(CO)c2)C[C@H]1c1ccccc1O 71331977 WJVURUQSUUCLDV-NRFANRHFSA-N 456.527 4.395 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(C)cs2)nc1 95598520 UANWMLWPUGCRPQ-CALCHBBNSA-N 472.636 4.115 10 1 JICF CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 1857773129 QCADWGMSRYOLJK-ONEGZZNKSA-N 488.563 4.453 10 1 JICF Cc1ccc(S(=O)(=O)NCCCCn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1 84709589 XYOHABDXEZTCHX-UHFFFAOYSA-N 472.566 4.280 10 1 JICF CC(=O)NCCCC(=O)N[C@@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149644290 DFVGDRFXIMHEGB-FQEVSTJZSA-N 463.622 4.043 10 1 JICF COc1cc(Br)c([C@@H](N)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1OC 586976103 TVWQXVQQOLASBL-HXUWFJFHSA-N 492.329 4.166 10 1 JICF COc1ccc(O)c(O)c1-c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1N 40917859 ABNAHXPUAVGYGT-UHFFFAOYSA-N 455.319 4.463 10 1 JICF C[C@@H]1CN(c2ncccc2-c2ccc3c4[nH]ncc4c(=O)n(CC(F)(F)F)c3c2)C[C@@H](C)O1 220063259 LINPAIOQCPVSSO-ZIAGYGMSSA-N 457.456 4.116 10 1 JICF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)C(c1ccc(Cl)cc1)=COc1cc(O)cc(O)c12 962918406 HNLOSBLHBNLSGI-MHECFPHRSA-N 453.853 4.166 10 1 JICF Cn1c(OC2CCN(c3ccc(CN4CCCCC4)cc3)CC2)nc(-c2ccncc2F)cc1=O 146511995 RLUVYUSQEGOAHY-UHFFFAOYSA-N 477.584 4.015 10 1 JICF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587267437 YTVZRJDTXKPZPE-GTJPDFRWSA-N 464.438 4.288 10 1 JICF CC1=NN(c2ccccc2)C(=O)/C1=C(\c1c(C)n(C)n(-c2ccccc2)c1=O)N1CCCCC1 1857757655 GBXOHUMFIHIZMU-WJTDDFOZSA-N 455.562 4.104 10 1 JICF Cc1cc(C)c(C)c(OC[C@@]2(c3ccc(O)cc3O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963235901 WHQVVTHEAFYMQW-SVEHJYQDSA-N 484.552 4.493 10 1 JICF O=C(O)C=Cc1ccc(Oc2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(O)c(O)c2)O3)cc1 2356776455 SWMNWOAIJQBMDA-IBGZPJMESA-N 450.399 4.106 10 1 JICF CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)[C@@H]2N[C@H](Cc3c[nH]c4ccccc34)C(=O)O2)cc1 73369474 IFOLTTSPRPHBHQ-KJSGROHCSA-N 480.568 4.089 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)c(O)cc(O)c12 587835128 VEXHCIKDIKNEFH-DJNLSKAYSA-N 470.294 4.076 10 1 JICF COc1ccc2c(c1)CC[C@@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21 22933619 DVXDATODDZJCOX-MUUNZHRXSA-N 498.671 4.180 10 1 JICF COc1cc(N(C)C)ccc1OCCOc1cc(Br)c(/C=C/C(=O)O)cc1OC 28903298 TXUQFGFLEKVPCV-VMPITWQZSA-N 466.328 4.088 10 1 JICF CCN1CCN(c2cc(C)c3cc(NC(=O)C=Cc4cccc(OC)c4OC)ccc3n2)CC1 1857600628 XKABEZNWSNKCAL-UHFFFAOYSA-N 460.578 4.354 10 1 JICF CN(C)c1ccc(CNC(=O)c2nc(Br)c3cccnc3c2N[C@H]2CC[C@H](N)CC2)cc1 103071486 KEEFQVUNBAEVIL-CALCHBBNSA-N 497.441 4.070 10 1 JICF CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 13809137 POLPOQJLVIDPPB-UHFFFAOYSA-N 463.534 4.083 10 1 JICF COc1cc2c(cc1O)CCn1c-2c(-c2ccc(O)c(O)c2)c2c3cc(O)c(OC)cc3oc(=O)c21 38970598 PCWYFKMEMPTOQC-UHFFFAOYSA-N 487.464 4.477 10 1 JICF biogenic Cc1ccc(NC(=S)/N=N/c2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1C 101533613 KGDCSUAXCAVFRV-OCOZRVBESA-N 487.607 4.002 10 1 JICF NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 15936242 FRKFWQBZGVXPIZ-GOSISDBHSA-N 489.370 4.084 10 3 JICF COc1ccccc1C1=COc2cc(O)cc(O)c2[C@]12NCCc1cc3cccc(OC)c3nc12 963032378 IKHCMJFVMOBTNP-MUUNZHRXSA-N 468.509 4.486 10 1 JICF [N-]=[N+]=NCCOCCNC(=O)CCCOc1ccc(-c2nnc(SCc3ccccn3)o2)cc1 95872097 NYQOANOXRXNLIN-UHFFFAOYSA-N 483.554 4.026 10 1 JICF Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)c3c2c(O)n(-c2ccc4c(c2)OCO4)c3O)cc1 169717965 XYESNDMCASAEDC-QHCPKHFHSA-N 481.460 4.320 10 1 JICF COc1ccccc1C1=COc2cc(O)cc(O)c2[C@@]12NCCc1cc3cccc(OC)c3nc12 963032380 IKHCMJFVMOBTNP-NDEPHWFRSA-N 468.509 4.486 10 1 JICF Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cc[n+]1[O-] 38520372 DWCDKSMXGFXHSL-UHFFFAOYSA-N 460.939 4.101 10 1 JICF C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(CN2CCCC2)c1)c1ccccc1 95589738 FETAYTVMZLAJIW-KBKXWFDOSA-N 487.644 4.041 10 1 JICF C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc([N+](=O)[O-])ccc3n2Cc2cccc(C(=N)N)c2)cc1 13474323 UNBRJUFLVAWRRR-UHFFFAOYSA-O 485.568 4.009 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@@H]3N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2)CC1 962764220 KXAMLYJCXCTHRG-VXKWHMMOSA-N 460.496 4.201 10 1 JICF CC1CCC2(CC1)C[C@@]1(N[C@@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccc(O)c(O)c1O2 963238710 WDZUNGOVRCKHGB-OLOREOMCSA-N 460.530 4.220 10 1 JICF CCOC(=O)[C@]1(F)C[C@H]1C(=O)N[C@@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149646487 ZLWJFCAGVUXHNN-SGLFEJPPSA-N 494.607 4.418 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c12 587833354 MXYZOIKVXWGMOM-ZZDSUILFSA-N 498.304 4.068 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c(O)cccc1C(=O)c1cccc(O)c12 587834278 REYSVGFNCGKJEX-NSHDSACASA-N 454.295 4.370 10 1 JICF COc1cc([C@H]2CC(=O)C[C@H]3C(=O)c4c(c(O)c5ccccc5c4O)C(=O)[C@@H]23)cc(OC)c1OC 26752360 VLQWOHNGEHGWDJ-HLIPFELVSA-N 476.481 4.035 10 1 JICF O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)c1c2c(O)n(-c2ccc([N+](=O)[O-])cc2)c1O 169717964 GEQJOXOOHPGHJY-OAQYLSRUSA-N 468.421 4.191 10 1 JICF O=C(COc1cccnc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O 40411783 NVJZGLURRLARGB-NRFANRHFSA-N 464.865 4.182 10 1 JICF Cc1cc(O)nc(SC[C@@]2(c3ccc(O)c(O)c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587532742 OEANMGIRSUIDKI-RUZDIDTESA-N 464.543 4.434 10 1 JICF COc1ccc(CN2CCc3cc(O)c(O)cc3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc1 29252465 MQAIPRGJWBLOAV-QFIPXVFZSA-N 465.546 4.474 10 1 JICF O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc(Br)cn1 2483408 LPPKHXRUEUSPNA-UHFFFAOYSA-N 458.297 4.280 10 1 JICF O=C(O)CCCCCN1C(=O)[C@H]([C@@H]2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S 28863708 SNAJDYQXEQRHSJ-RTWAWAEBSA-N 486.590 4.330 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 587745128 GJVVDNCMLBZQGT-LRTDBIEQSA-N 464.335 4.131 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12 26852236 WQZIQJRBPMUVEW-UHFFFAOYSA-N 483.462 4.328 10 1 JICF C[C@@]1(c2ccc(O)c(CN3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342806 HLPHNRQADJZDKH-BDYUSTAISA-N 463.505 4.343 10 1 JICF COc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c34)c(O)c3ccccc23)cc1 103267408 RABXPYMJCJWYFK-UHFFFAOYSA-N 479.543 4.172 10 1 JICF COc1ccccc1-n1c(O)c2c(c1O)C1(O[C@@H]2c2ccccc2)C(=O)c2ccccc2C1=O 169717937 SCXYGQVFIYPJHP-JOCHJYFZSA-N 453.450 4.291 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C=[N+]=[N-])([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587745888 KPMOFTVUJGDZHO-PGICJIBASA-N 453.356 4.018 10 1 JICF O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2F)CC1 40380029 UCLBRKXYLDLFOC-RUZDIDTESA-N 475.608 4.340 10 1 JICF CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cnc(NC(C)=O)s4)cc3)C2)cc1 142234735 AJAHTHBBFSMEKC-INIZCTEOSA-N 480.590 4.259 10 1 JICF COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)Cc1ccccc1O)CC2 14712620 BCLNSCANEYUCEO-FQEVSTJZSA-N 463.530 4.270 10 1 JICF biogenic CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)s2)C1=O 1857549660 OKKKBXCIEHZOBE-NVNXTCNLSA-N 451.909 4.366 10 1 JICF CCN(CC)Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2ccccc2)ccc1O 95589393 GZDCJGFPECYNQM-KBKXWFDOSA-N 489.660 4.287 10 1 JICF CN(C)c1ccc(N=Nc2ccc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)cc2)cc1 587196082 QFNOKBGWJDPNJX-UHFFFAOYSA-N 497.603 4.461 10 1 JICF CC(C)(C)OC(=O)N(Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C[C@@H]1CCCO1 587196994 GBFGMEJUFCQTBU-HNNXBMFYSA-N 461.518 4.254 10 1 JICF COc1cc([C@@H]2c3cc(O)c(O)cc3[C@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC 26379029 KHMMQNQHSNAUQR-PVUOONDNSA-N 495.503 4.351 10 1 JICF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@](O)(CN=[N+]=[N-])C[C@H]1C[C@H]3O 49767915 YDCQCXVOMCCOJU-SRJCIEHLSA-N 477.646 4.218 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C=[N+]=[N-])([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587745891 KPMOFTVUJGDZHO-URFZZILJSA-N 453.356 4.018 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Oc3cc(OCC(=O)O)cc(O)c32)N1 587828850 AJFWFPVOFPLZOC-SAHAZLINSA-N 480.330 4.096 10 1 JICF NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 15937474 ITJFNDOKZUXPKM-XMMPIXPASA-N 486.572 4.400 10 3 JICF COc1ccc(CNC[C@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC 40423643 LYECPEAOXPXURS-DEOSSOPVSA-N 462.590 4.186 10 1 JICF CN1c2ccc(C3=CCCCC3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H]1CO 95878584 WNCNKFQVWCNQNR-GPUOULLFSA-N 456.583 4.346 10 1 JICF COc1c(-c2cc(-c3ccc(C)o3)nc(S)n2)c(O)c(CN2CCN(C)CC2)c2occc12 1857579375 IZZJHBYYZSPHRG-UHFFFAOYSA-N 466.563 4.209 10 1 JICF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@H]([C@@H](CC(=O)CCc2cc(O)c(O)c(OC)c2)OC(C)=O)C1 2356845351 ODXQNLKOAFRWPI-ZAHKBLQYSA-N 457.567 4.383 10 1 JICF CCc1ccc2c(c1)C(=O)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)[C@@H](c1ccc(O)c(O)c1)O2 587452600 FPCGWQCTPBZALX-PNKDDGGRSA-N 458.466 4.172 10 1 JICF O=C1c2ccccc2C(=O)c2c1nc(-c1ccc(Cl)c(C(F)(F)F)c1)n2CCN1CCOCC1 1857752002 NMCPWQDHIVGMSV-UHFFFAOYSA-N 489.881 4.330 10 1 JICF CC(=O)Nc1ccc(O)c([C@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587741092 LPSRDGDJMTZNJO-LNVNGZBNSA-N 462.363 4.105 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1 587822725 QKFAUSDEVANHTE-RKFFSXRUSA-N 460.299 4.237 10 1 JICF C[C@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@H]1O 2356321689 KZBVMTUCMLZJAW-LHKSUUPMSA-N 487.552 4.044 10 1 JICF COc1cc([C@H](CCC(C)C)CC(=O)C[C@@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O 2356371704 OIQNSRFAYSAUOB-QUCCMNQESA-N 460.567 4.167 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Oc3cc(OCC(=O)O)cc(O)c32)N1 587832852 LEHKGIQMZHSOID-RKFFSXRUSA-N 480.330 4.096 10 1 JICF N=C(N)c1ccc(Oc2cc(Oc3ccc(N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 261119729 JISOUTUOGFTGBI-KESTWPANSA-N 459.550 4.137 10 1 JICF O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)[C@H](c1ccccc1)NC21C(=O)c2ccccc2C1=O 3974231 UXPTXBKAXWFVIX-NJYVYQBISA-N 491.330 4.262 10 1 JICF CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12 253947810 WLDDBNZZUHCFIH-UHFFFAOYSA-N 473.327 4.480 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 587745129 GJVVDNCMLBZQGT-YEJXKQKISA-N 464.335 4.131 10 1 JICF O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1 40847939 KLXGCMVWINSWCC-NDEPHWFRSA-N 471.645 4.197 10 1 JICF NC(=O)c1cc(N2CCC(c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)CC2)ccc1[N+](=O)[O-] 587263096 LKHFOSQKHVGXMI-UHFFFAOYSA-N 472.505 4.329 10 1 JICF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccc(O)cc1O[C@H]2c1cc(O)c(O)c(O)c1 587535566 LHSFVKSAJFULKW-RRPNLBNLSA-N 474.465 4.108 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(O)c(O)c12 587835251 VVCKPAUEYAGYNF-BGJPBQGDSA-N 454.295 4.370 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(/C=C\c3ccc(O)c(O)c3)OC(=O)C2)N1 587830474 FMNFPBULDZULML-UNXJXQPBSA-N 460.299 4.273 10 1 JICF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95853615 MFZVISJYBZETPX-QZTZHPFYSA-N 493.570 4.124 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c12 587833348 MXYZOIKVXWGMOM-JUZXBQNTSA-N 498.304 4.068 10 1 JICF O=C(Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)OC[C@H]1CCc2ccccc2C1 26567165 SLWSVZSRNOQGTF-QFIPXVFZSA-N 462.634 4.475 10 1 JICF Cc1c(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc[n+]1[O-] 34210441 DRWWRJONAICONH-UHFFFAOYSA-N 486.855 4.212 10 1 JICF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5n4)CC3)CCN21 253637903 FYSKOAAWVLMVQY-GMKZXUHWSA-N 499.659 4.454 10 1 JICF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1 586940240 XXYVIKYSFBXNCQ-CQSZACIVSA-N 459.527 4.082 10 1 JICF CC(=O)N1CCC2(CC1)C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccc(O)c(O)c1O2 587512428 DHZHJLNRJHJJAY-MHZLTWQESA-N 463.530 4.001 10 1 JICF COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(O)c(O)c3)cc12 1772601299 OGAQYXIGOIOSIB-BGVYSJOJSA-N 487.508 4.433 10 1 JICF COc1cc(N(C)C)ccc1OCCOc1c(Br)cc(/C=C/C(=O)O)cc1OC 28903302 LEPIDODNXULCEC-VMPITWQZSA-N 466.328 4.088 10 1 JICF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccccc2O)cc1Cl 103222382 WRSDHONABWSOSD-HXUWFJFHSA-N 458.971 4.427 10 1 JICF CCCCOc1cc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c2cc1Br 586949207 QNJUNCSTYAHUKB-UHFFFAOYSA-N 454.346 4.248 10 1 JICF CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(=O)NCCOC)cc1C 84603148 IBTJMNYWKPEYNQ-UHFFFAOYSA-N 464.562 4.333 10 1 JICF C[C@@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCCN3CCN(C)CC3)cc2)C1 20489492 CETSUNMEKRRADT-JOCHJYFZSA-N 456.634 4.246 10 1 JICF COc1cc2c(cc1O)CCn1c-2c(-c2ccc(O)c(O)c2)c2c3cc(O)c(O)cc3oc(=O)c21 85994989 DLWXEJKAEMFNEO-UHFFFAOYSA-N 473.437 4.174 10 1 JICF Nc1ccc(Oc2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@H]5CCCO5)cc4)nc3c2)cc1 586947107 SNRFHPXQHAAKQT-HXUWFJFHSA-N 464.547 4.062 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 587477196 DUMUTKZHEJDDGP-JYFHCDHNSA-N 462.454 4.025 10 1 JICF C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)C1 35065186 WEUDQTGTKMKGID-BETUJISGSA-N 465.000 4.264 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)s1 95598514 FZMJJJAXKDMPPE-GASCZTMLSA-N 463.650 4.473 10 1 JICF CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1)c1cnco1 113626765 MCOKYRDLEAHNGP-UHFFFAOYSA-N 497.960 4.319 10 1 JICF Cc1cc(C)c(O)c([C@@]2(CC3CC(=O)NC(=O)C3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587797233 RGOWXIUVBOBWED-SHACYNPGSA-N 489.385 4.131 10 1 JICF CC(=CCc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O)CCCC(C)(C)O 2356766546 NFEWNDFZUAUKSE-UHFFFAOYSA-N 456.491 4.418 10 1 JICF CCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1 1857762345 BWWQSQZFPSEGSZ-UHFFFAOYSA-N 464.909 4.121 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(NCCO)ccc(NC)c21 587471021 PVWHOXHSFQSHOK-NDEPHWFRSA-N 472.541 4.244 10 1 JICF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2=O 587535521 KGFFWHPAVNWMAJ-VSGBNLITSA-N 488.492 4.411 10 1 JICF O=S(=O)(Nc1c(F)c(F)c(NS(=O)(=O)c2ccc(F)cc2)c(F)c1F)c1ccc(F)cc1 40422830 PWIXVELDLTZLJB-UHFFFAOYSA-N 496.410 4.123 10 1 JICF Cc1cc(/C=C2\NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cccc(-c2nnn[nH]2)c1 73162641 DTJKXYANKAFTKL-JAIQZWGSSA-N 493.449 4.390 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 587478738 IDFSRWVRYDEREV-CLJLJLNGSA-N 462.454 4.182 10 1 JICF Cc1c(O)nc(N(C)Cc2ccc(N3CCNCC3)cc2)nc1Cc1c(Cl)cccc1Cl 653718344 IHUZGOQSCKYJQA-UHFFFAOYSA-N 472.420 4.434 10 1 JICF O=C1C[C@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1 13521577 WWFSTTKCQATYGJ-ZQMYSKGWSA-N 498.333 4.158 10 1 JICF O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2csnn2)cc1 113626470 XFOJPIFYEYDKKC-UHFFFAOYSA-N 456.936 4.285 10 1 JICF COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(O)c(C)cc(C)c4C[C@@H]3c3ccccc3)CC2)c1 26168551 BKIQUFALMKIATI-UHSQPCAPSA-N 485.628 4.337 10 1 JICF C/C(=C\Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O)CCCC(C)(C)O 207002494 NFEWNDFZUAUKSE-AWNIVKPZSA-N 456.491 4.418 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587678571 OHUJFDMYZUYSOL-ZKANADHPSA-N 473.136 4.467 10 1 JICF COc1cc([C@H]2COc3cc4c5c(c3[C@@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OC)c1O 2356660462 MMZMXICRPAVWRL-AKJBCIBTSA-N 477.513 4.024 10 1 JICF CN1c2ccccc2C(=O)N2CCc3c(n(C(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc34)[C@@H]21 64448583 BFOPBBHQPWSEMU-XMMPIXPASA-N 452.470 4.385 10 1 JICF COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O 26384867 OJIYOPZOGPQNDP-JDGBCZCZSA-N 479.460 4.062 10 1 JICF O=c1oc2ccccc2cc1OC[C@@H](O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1 1857607578 MONDIXSJXGKLOV-OAHLLOKOSA-N 463.471 4.030 10 1 JICF COc1ccc2nc3cc(NC(C)=O)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1 26842294 CXUFEEMFQCSWNU-UHFFFAOYSA-N 450.520 4.470 10 1 JICF CN1CCN([C@@H](CNC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(N(C)C)cc2)CC1 28478127 XNJGILYAIUVILP-NRFANRHFSA-N 450.414 4.170 10 1 JICF CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4ccnc(NC(C)=O)c4)cc3)C2)cc1 142317882 PMTZVUGSHBKDFB-SFHVURJKSA-N 474.561 4.197 10 1 JICF COc1cc2c(cc1OC)[C@](C)(c1cccc(N)c1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963733610 WTKAINHXYJSBOG-NDEPHWFRSA-N 485.540 4.004 10 1 JICF COc1ccc(CNC(=O)c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(O)c2O)cc1 1857561858 DHQBXVDHEKLTFO-UHFFFAOYSA-N 464.518 4.198 10 1 JICF O=S(=O)(O)c1cc(O)c2cccc(/N=N/c3cccc4c(O)cc(S(=O)(=O)O)cc34)c2c1 1857574955 WDWUYDKFCUAXFD-QURGRASLSA-N 474.472 4.313 10 1 JICF O=C(O)c1ccc(NC(=S)[C@@H]2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1O 40835167 NPRZPFHQQHKIFR-ZDUSSCGKSA-N 472.491 4.282 10 1 JICF Cc1cc(C)c(O)c([C@@]2(CC3CC(=O)NC(=O)C3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587799477 XILCFJQQLUNFQT-JBEBIEQOSA-N 489.385 4.131 10 1 JICF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@@H](c1ccccc1)c1nnn[nH]1 13732442 ZELQUYXTQDXAIN-VWLOTQADSA-N 464.577 4.324 10 1 JICF COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C4CCNCC4)c3)cc2)c1O 103266568 YHWFRRDUTMCIOC-UHFFFAOYSA-N 467.591 4.281 10 1 JICF Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864600 HLTKGGBQQGWGIN-QURGRASLSA-N 469.435 4.315 10 1 JICF CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C/C=C/CF 473117791 ZZIAPWWLGAAHMX-VOTSOKGWSA-N 452.917 4.150 10 1 JICF COc1cc([C@H]2Oc3cc(O)cc4c3C(=C2O)C=C(c2ccc(O)c(O)c2)O4)cc(OC)c1O 2356825424 HRZODDGFWGCJHS-RUZDIDTESA-N 464.426 4.363 10 1 JICF COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(O)c(C)cc(C)c4C[C@H]3Cc3ccccc3)CC2)c1 26147704 KDHXRFRAUIFYGO-AYWVHJORSA-N 499.655 4.412 10 1 JICF C[C@]1(c2ccc(O)c(CN3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342805 HLPHNRQADJZDKH-AHKZPQOWSA-N 463.505 4.343 10 1 JICF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(O)cc1)c1ccc(O)c(O)c1O 587610043 PFRDRPIQKGKANI-QFQXNSOFSA-N 458.422 4.120 10 1 JICF [N-]=[N+]=NCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1 84690344 WASWNSAZTKDFCM-PKOBYXMFSA-N 452.581 4.168 10 1 JICF CCS(=O)(=O)Nc1ccc2c(c1)-c1cnc(O)c3c1c(cn3C)CN2c1ccc(F)cc1 1857641730 SQIYXUFGUUTNPM-UHFFFAOYSA-N 452.511 4.498 10 1 JICF N=C(N)c1ccc(Oc2cc(Oc3ccc(N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 169353148 JISOUTUOGFTGBI-PUZFROQSSA-N 459.550 4.137 10 1 JICF CCOC(=O)CCC[C@@]1(c2ccc(N(CC)CC)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962932472 PYGOKBGOSVABNO-NDEPHWFRSA-N 465.638 4.357 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 587477198 DUMUTKZHEJDDGP-ZEQKJWHPSA-N 462.454 4.025 10 1 JICF O=C(c1ccc(Br)cc1NS(=O)(=O)c1c(F)ccc2nsnc12)N1CCCCC1 35065154 HTUSUJVMZCUBOJ-UHFFFAOYSA-N 499.387 4.020 10 1 JICF O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccc(Br)cc3)nn2)cc1 1857594621 AQWUYXBCEWJPSQ-MFOYZWKCSA-N 473.377 4.098 10 1 JICF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95850139 QSGCCBXTIZPHMD-OJLQRUNKSA-N 494.463 4.412 10 1 JICF Cc1ccc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)n1-c1ccc(Cl)cn1 962633349 LVSJFEPZJROHRE-APWZRJJASA-N 451.832 4.421 10 1 JICF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCCC3)cc2C1)C(F)(F)F 66252547 GTRGRYKYZLBMTL-HNNXBMFYSA-N 482.524 4.176 10 1 JICF Cn1cccc1CN1CCc2sccc2[C@@H]1c1ccc(N2CCN(CCO)CC2)cc1Cl 962399550 QXQMYPQASATGDZ-VWLOTQADSA-N 471.070 4.002 10 1 JICF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(N)cc1 82196568 SNZCCCVGJJIHDU-YTHMJITMSA-N 499.611 4.183 10 1 JICF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 586948574 JHLJWXHPOWPMCA-UHFFFAOYSA-N 450.236 4.088 10 1 JICF Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@]21NCCc2cc(-c3ccccc3)ccc21 962672561 YNZNSPPZJDLTDJ-MPFGFTFXSA-N 483.520 4.060 10 1 JICF CCCC[C@@H]1CC[C@](CCc2cc(CN3CCCC3=O)c(O)c(OC)c2)(OC(C)=O)C[C@H]1O 2356683671 BJNSUFWQCVTVHO-MZEQIWSPSA-N 461.599 4.109 10 1 JICF COc1ccc2c(c1OC)[C@@](c1cc(O)c(O)c([N+](=O)[O-])c1)(c1ccccc1F)N(C)[C@H](C)C2 962573575 SQZSHTHCNYHIOI-DLUDVSRJSA-N 468.481 4.331 10 1 JICF CN1c2ccc(C3=CCCCC3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@H]1CO 95878273 HPGNQTFQBLJYGN-CYSDGLOUSA-N 456.583 4.346 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C=[N+]=[N-])([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587744785 INSNCCIAUAKQFL-WYAVIUHXSA-N 453.356 4.018 10 1 JICF CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)CC2 26166447 SBVAROSPBVXCNI-KOSHJBKYSA-N 451.611 4.148 10 1 JICF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(N(C)C)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 299849358 KKDKTQNNXMYEBC-ONBPZOJHSA-N 475.520 4.206 10 1 JICF CC(C)CCOc1cc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c2cc1Br 586948410 GBQAIRUDFVBLEH-UHFFFAOYSA-N 468.373 4.494 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2)CC1 962764217 KXAMLYJCXCTHRG-FGZHOGPDSA-N 460.496 4.201 10 1 JICF C/C(=C\Cc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc(O)c1O)CCCC(C)(C)O 207002434 HYLZBKSTVVFYGJ-AWNIVKPZSA-N 456.491 4.418 10 1 JICF COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccccc43)C23C(=O)c2ccccc2C3=O)cc1 64559108 QMEMXLWBIIWRRE-LXWOLXCRSA-N 482.561 4.081 10 1 JICF Cc1cc2c(cc1O)[C@](c1cnn(-c3ccc(Cl)cc3)c1)(c1ccccc1O)N[C@H](C(=O)O)C2 963492055 PNELLVYEFMCPRW-NVQXNPDNSA-N 475.932 4.136 10 1 JICF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5n4)CC3)CCN21 253637906 FYSKOAAWVLMVQY-XWGVYQGASA-N 499.659 4.454 10 1 JICF COc1cc(CC[C@H](O)[C@@H](Cc2ccccc2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O 2356531520 BQSPTPAHEVWFSC-YADHBBJMSA-N 480.557 4.175 10 1 JICF CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3NC)c3cccc(C)c3nc12 28108014 VLEUKINEQJIQDS-UHFFFAOYSA-N 463.563 4.213 10 1 JICF O=S(=O)(Nc1cc(CCCCO)c(O)c2ccccc12)c1ccc(Br)cc1 169348358 IVXYVHZTAHOSLF-UHFFFAOYSA-N 450.354 4.424 10 1 JICF C[C@H](C(=O)/N=N/c1c(O)n(C)c2ccc(Br)cc12)n1cnc2ccccc2c1=O 101653501 IJCSFYSPCKRNGU-SJOCPNOISA-N 454.284 4.228 10 1 JICF O=S(=O)(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 71294373 MZGJGYHVBXLOMQ-HXUWFJFHSA-N 462.556 4.451 10 1 JICF CCOC(=O)[C@@]1(F)C[C@H]1C(=O)N[C@@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149646263 ZLWJFCAGVUXHNN-ZTHLHLQVSA-N 494.607 4.418 10 1 JICF CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 95867070 VYGASUNDANZNMF-HGAMEBRSSA-N 472.585 4.121 10 1 JICF C[C@@]1(c2ccc(O)c(CN3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342807 HLPHNRQADJZDKH-VPUSJEBWSA-N 463.505 4.343 10 1 JICF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O)c(O)c1 587535706 NJPQOJKYFOGVHR-SVBPBHIXSA-N 474.465 4.108 10 1 JICF O=c1oc(C=Cc2ccc(O)c(O)c2)cc2c1[C@H]([C@H]1C=C(O)C=C(O)O1)[C@H](c1ccc(O)c(O)c1)O2 2356735566 JQEUPAVSWLERQG-PBXXJUDPSA-N 492.436 4.090 10 1 JICF Nc1nc(-c2ccc(Cl)cc2)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 253928527 PSELFROHQVYFMG-UHFFFAOYSA-N 463.972 4.482 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c21 587150917 VJOSFKYAHMUTMH-CQSZACIVSA-N 457.436 4.133 10 1 JICF CNc1ccc(NCCO)c2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587514937 YJNWZOJVUYVSQA-LJAQVGFWSA-N 468.553 4.465 10 1 JICF CCCc1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)C(C)(C)C2 26166689 SLVSZZHXJOLNNY-HHHXNRCGSA-N 465.638 4.224 10 1 JICF O=C(c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1 40764340 QQKTVZKAGCCFJB-UHFFFAOYSA-N 470.498 4.137 10 1 JICF Cc1c(C(=O)c2ccc(Cl)cc2)oc2cc3occ(/C=C4/C(=O)NC(=O)N=C4O)c(=O)c3cc12 69062016 JGGSEHSMOAQKEN-UHFFFAOYSA-N 476.828 4.322 10 1 JICF COc1cc(CC[C@@H](O)[C@@H](Cc2ccccc2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O 85625900 BQSPTPAHEVWFSC-FGZHOGPDSA-N 480.557 4.175 10 1 JICF biogenic,in-vitro CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C(C)C)cc3)c(F)c2)CC1 147280959 FTXMELYRXHLKSJ-UHFFFAOYSA-N 487.641 4.361 10 1 JICF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95859555 MFZVISJYBZETPX-LLJLJFOGSA-N 493.570 4.124 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1ccc(O)cc1O[C@@H]2c1ccc(O)c(O)c1 587617098 OXFLTCJMGFYRGN-MLKSZZLFSA-N 498.443 4.226 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cc(F)c(-c2ccco2)cc1F 95598523 XPHQXUNKBDGGEC-GASCZTMLSA-N 477.533 4.221 10 1 JICF Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1 95588671 RBILWSWOVJYNHA-UHFFFAOYSA-N 458.536 4.014 10 1 JICF CC(=O)O[C@H]1[C@@H](CN=[N+]=[N-])O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 27879357 LWKOQMLQLISUER-LXTVHRRPSA-N 462.677 4.068 10 1 JICF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1cc(Br)ccc1O)N(C)[C@H](C)C2 962632182 OVOQXLBCTVFLLI-MCMMXHMISA-N 464.356 4.157 10 1 JICF Cc1cccc2c1[C@](C)(c1ccc(N3CCNCC3)c(F)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963914225 FXFGPANNNWHBAK-PIKZIKFNSA-N 497.611 4.444 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NC3CCCCCC3)ncnc21 82190573 XEVFMQIHCNHMNB-UHFFFAOYSA-N 461.614 4.364 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(OC)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 587481292 BGUPJQNCFRTMCJ-MHZLTWQESA-N 492.480 4.435 10 1 JICF Cc1cc(C)c(O)c([C@]2(CC3CC(=O)NC(=O)C3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587799481 XILCFJQQLUNFQT-SHACYNPGSA-N 489.385 4.131 10 1 JICF COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)c(O[C@H]2CCOC2)c1 587924479 AGBFFSOTAVADMD-NRFANRHFSA-N 465.502 4.124 10 1 JICF COc1cc2c(cc1OC)[C@]1(C(=O)[C@H](c3ccc(O)c(O)c3)Oc3ccc(C)cc31)N(C)[C@@H](C)C2 962574172 SYPHNMRGCURASJ-UIAKQSTCSA-N 475.541 4.246 10 1 JICF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3O)C2)cc1Cl 73162497 ORIVTYHQODIOFJ-FQEVSTJZSA-N 457.939 4.063 10 1 JICF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1 586949353 UPMQSYIIYAGMEM-UHFFFAOYSA-N 450.236 4.088 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N)ccc(O)c12 587748352 WJIVSCMXIVZKHB-QVQLBTGDSA-N 453.311 4.247 10 1 JICF CC1CCC2(CC1)C[C@@]1(N[C@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccc(O)c(O)c1O2 963238712 WDZUNGOVRCKHGB-OTXDNBFYSA-N 460.530 4.220 10 1 JICF CC1=C(c2ccc3nc([C@@H]4Nc5c(C)cc([N+](=O)[O-])cc5[C@H]5C=CC[C@H]54)[nH]c3c2)NNC(=O)C1 587275840 HACFGMYLYHMKRF-OBWXTZQISA-N 456.506 4.362 10 1 JICF COc1ccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1 13529330 DKKOAQAPFLBSMV-RUZDIDTESA-N 474.601 4.073 10 1 JICF CN(C)c1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1 28644044 BLKVIZFBJYRZNA-ONEGZZNKSA-N 453.352 4.462 10 1 JICF CC(=O)c1ccc2c(c1)[C@@](C)(c1cc(O)c(O)cc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628425 HBJUCEQJJXYTJK-UQBPGWFLSA-N 455.507 4.119 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc12 587617935 RLNQDDAEXHQCPW-PAUTXSKSSA-N 482.444 4.363 10 1 JICF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c1ccc(O)c2O 587608823 MJARAZLYNKSVMZ-AMGIVPHBSA-N 452.418 4.253 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)cc(O)c(O)c12 587833994 QBWKSMDAPOEFEW-DJNLSKAYSA-N 470.294 4.076 10 1 JICF CC(=O)O[C@@H]1c2c3c(c(O)c4c2[C@H](Cc2c(O)cc(C)cc2-4)O[C@H]1C)C(=O)c1cccc(O)c1C3=O 2356323080 HTMHRMTVLWOVAR-LLCPMNBXSA-N 486.476 4.174 10 1 JICF COc1cccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3OC)cc2)c1 29124622 TWQLYKWCUOVOTP-KDURUIRLSA-N 481.618 4.358 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)c(O)cc(O)c12 587834079 QNIGBSRPLNEUJS-WYVULQQZSA-N 470.294 4.076 10 1 JICF CCCCC[C@@H](CC(=O)C[C@@H](O)CCc1ccc(O)c(O)c1)c1cc(OC)c(O)cc1CO 2356357476 RIBLQZYDIOCAGO-ICSRJNTNSA-N 460.567 4.311 10 1 JICF Cc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)n1-c1ccc(Cl)cn1 962633531 LVSJFEPZJROHRE-VQIMIIECSA-N 451.832 4.421 10 1 JICF CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)cc4ccccc34)o2)C1=O 1857563063 SFDKMZFETFADOL-ODLFYWEKSA-N 451.456 4.397 10 1 JICF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCc1ccc(N)cc1 4297300 HSHLPNSGQBOJQS-DOHSNJCGSA-N 463.622 4.335 10 1 JICF O=C(O)[C@H](Cc1c[nH]c2ccccc12)N/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1 72176748 WWRPQXRYUJKNHL-JFARUEAUSA-N 450.498 4.088 10 1 JICF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587184417 BTFROXSREMXELC-KRWDZBQOSA-N 493.304 4.185 10 1 JICF COc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2cc(-c3ccc(O)c(O)c3)oc12 1772651262 WKQDSTMPZZPFIF-JTPHSUOKSA-N 473.481 4.345 10 1 JICF COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)c3ccccc23)cc1 473154971 NOKKEBBBCWDPGT-UHFFFAOYSA-N 468.556 4.450 10 1 JICF CC1=NN(c2ccc(-c3nn[nH]n3)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 1857583339 CHFPZZSTUQNPEC-UNOMPAQXSA-N 469.461 4.458 10 1 JICF CC(C)=CCC/C(C)=C/C(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 66251138 JKBSRFGRVJFSNK-DXZNXYSUSA-N 456.491 4.495 10 1 JICF O=C1Oc2ccccc2C(=O)[C@@H]1CN1C(=O)/C(=C/c2ccccc2Br)SC1=S 1857588711 XHUDMMPAEDDQDU-LWLPBDFMSA-N 474.357 4.068 10 1 JICF CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 103273142 AZLNCKDZIKWRQW-GCFMKTMMSA-N 499.512 4.386 10 1 JICF CN1CCN(c2ccc3c(c2)[C@@H]2CCN(S(=O)(=O)c4cc(Cl)cc(Cl)c4)[C@@H]3C2)CC1 1772618781 YSDVUBIFJTWBSN-IVZQSRNASA-N 466.434 4.368 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc(O)c1C(=O)c1cccc(O)c12 587832639 KDTQKFXMZNEZNJ-QVQLBTGDSA-N 454.295 4.370 10 1 JICF O=S(=O)(Nc1cc(Sc2nnn[nH]2)c(O)c2ccccc12)c1ccc(Cl)c(Cl)c1 84758017 AISQFFKTHWNXQV-UHFFFAOYSA-N 468.347 4.317 10 1 JICF O=C1Oc2ccccc2C(=O)[C@H]1CN1C(=O)/C(=C/c2ccccc2Br)SC1=S 1857588712 XHUDMMPAEDDQDU-WPBJZHHJSA-N 474.357 4.068 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(NC)ccc(NCCO)c21 587470433 NDLRNCNANKSAQT-NDEPHWFRSA-N 472.541 4.244 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc4ncc(I)n4c3)[nH]c21 587187872 MAOLDPYZJKTVAC-UHFFFAOYSA-N 490.260 4.258 10 1 JICF CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](C)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 28568483 KPYZHVNAFZTKMQ-NFBKMPQASA-N 465.377 4.329 10 1 JICF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2c(O)ccc(O)c2Br)N1 962926758 MLVCUUSZOCLWJY-HRAATJIYSA-N 472.291 4.047 10 1 JICF CN1c2ccccc2C(=O)N2CCc3c(n(C(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc34)[C@H]21 64448585 BFOPBBHQPWSEMU-DEOSSOPVSA-N 452.470 4.385 10 1 JICF Cc1cccc2c1[C@@H](c1ccc(N3CC(C(=O)O)C3)cc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903577 AYQJIBOKYDTAKV-ZJSXRUAMSA-N 480.561 4.242 10 1 JICF COc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cccc(N2C[C@H](C)N[C@H](C)C2)c1 38217127 ZOAKPVRKIMWUNU-CALCHBBNSA-N 457.621 4.411 10 1 JICF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)c(O)c1 253639443 YKMDGQGKTRRPLU-UHORWHLBSA-N 454.611 4.177 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c21 587114368 RUKPHKWTKNBZMJ-UHFFFAOYSA-N 474.402 4.059 10 1 JICF COc1cc2c3c(c1)O[C@]1(C=C4Oc5cc(O)c(O)cc5C(c5ccccc5)=C4CC1=O)[C@@H](C2)C3=O 587450090 DDZXKNNKCGIMAG-ADXZGYQBSA-N 480.472 4.344 10 1 JICF CCCCC[C@@H](C[C@H](O)CC(=O)CCc1ccc(O)c(OCN)c1)c1cc(O)c(O)c(OC)c1 2356371344 JXOKKCDAOCAACA-RXVVDRJESA-N 475.582 4.114 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 587745131 GJVVDNCMLBZQGT-ZSEKCTLFSA-N 464.335 4.131 10 1 JICF Cc1cc(C)c(O)c([C@]2(CC3CC(=O)NC(=O)C3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587799476 XILCFJQQLUNFQT-BSEYFRJRSA-N 489.385 4.131 10 1 JICF C(=C/c1cnc(/C=C/c2ccc(N3CCOCC3)cc2)cn1)\c1ccc(N2CCOCC2)cc1 95575090 YJCPDWCLCJKUBY-FACPPWRESA-N 454.574 4.491 10 1 JICF CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(N(C)C)cc1O 1911571819 AGBISKCZXTVESZ-QGOAFFKASA-N 465.573 4.005 10 1 JICF O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Cc2ccccc2)c(O)c(O)c1O 29464713 CGSIJNKVBVZVLU-UHFFFAOYSA-N 475.522 4.479 10 1 JICF [N-]=[N+]=NCc1ccccc1C[C@@]1(C(N)=O)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 36375648 IAERBWFZTBHOMC-SHQCIBLASA-N 485.544 4.243 10 1 JICF COC(=O)c1c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c2ccccc2n1C 963143750 UIMMYYCPZXJBQB-SANMLTNESA-N 499.567 4.352 10 1 JICF CN(C)c1ccc([C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)Nc2cccc(N)c2)cc1 3846616 FHTFOAUBHCGKMN-JOCHJYFZSA-N 456.546 4.319 10 1 JICF biogenic COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(O)c(C)cc(C)c4C[C@@H]3Cc3ccccc3)CC2)c1 26147688 KDHXRFRAUIFYGO-QABMSTFYSA-N 499.655 4.412 10 1 JICF O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1 40847942 KLXGCMVWINSWCC-MUUNZHRXSA-N 471.645 4.197 10 1 JICF CCCc1c(O)ccc2c1O[C@](CSc1nc(C)cc(O)n1)(c1ccc(O)c(O)c1)CC2=O 587493093 QOLYGVWFALBXHP-XMMPIXPASA-N 468.531 4.213 10 1 JICF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccc(O)cc1O[C@H]2c1ccc(O)c(O)c1 587536054 QYUCZPLOJGKYRO-RRPNLBNLSA-N 458.466 4.403 10 1 JICF CNc1c(-c2ccc(O)c(O)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620839 HMUQROVILTUPJT-UHFFFAOYSA-N 484.490 4.005 10 1 JICF O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2Br)c2ccccc2c1O 169348341 OPNBHESGDUNSCO-UHFFFAOYSA-N 468.350 4.285 10 1 JICF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 963151696 YCYHHQATXBQZGV-OALUTQOASA-N 488.566 4.377 10 1 JICF O=C(O)c1cccc(COc2ccc3nc(SCC(=O)c4ccc(O)c(O)c4)[nH]c3c2)c1 13782383 WSMHUXDLXGUDEF-UHFFFAOYSA-N 450.472 4.226 10 1 JICF COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(C4=CCCCC4)ccc2N(C)[C@H]3CO)c1 95878447 SSFYYYHRMOPZMB-HRNNMHKYSA-N 468.619 4.215 10 1 JICF C[C@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236199 SRVUMPMYMXPVCF-UFHPHHKVSA-N 450.494 4.163 10 1 JICF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3ccco3)C2)cc1 792034 OXDNQMZSRNJUEE-RPWUZVMVSA-N 475.589 4.276 10 1 JICF O=[N+]([O-])c1cc(Br)c(O)c(C/N=N/c2nnnn2-c2cccc3ccccc23)c1 169688371 FUQKATQLIANEHP-QZQOTICOSA-N 454.244 4.476 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3cncc(I)c3)[nH]c21 587185035 PAHLKJDXFDABPU-UHFFFAOYSA-N 451.223 4.005 10 1 JICF Cc1cc(N2CCCC2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1 205129154 FHILHIFWQNUQNW-UHFFFAOYSA-N 453.427 4.343 10 1 JICF COc1cc(CNc2nc3ccccc3n2Cc2ccccc2)cc(CN2CCOCC2)c1O 31861212 OYNMCGBPANWDLQ-UHFFFAOYSA-N 458.562 4.243 10 1 JICF C(=C/c1cc(/C=C/c2ccc(N3CCOCC3)cc2)ncn1)\c1ccc(N2CCOCC2)cc1 95573356 WSXZSINUSBUWAL-FACPPWRESA-N 454.574 4.491 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2ccc(O)cc2O[C@H]1c1ccc(O)c(O)c1 587478746 IDFSRWVRYDEREV-IZZNHLLZSA-N 462.454 4.182 10 1 JICF CCC(=O)C[C@@]1(OC)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2/C1=C/c1ccc(O)c(O)c1 238761065 HQXJUCNURVOISN-REMFHFHESA-N 492.480 4.278 10 1 JICF COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)cc1 64512074 DZKSQKSIOPMNAA-UHFFFAOYSA-N 466.752 4.148 10 1 JICF CC(=O)N1CCC([C@@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587728204 DGAAVYHRIBGZDW-NPMABZOXSA-N 479.365 4.469 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccccc3C)ncnc21 82180213 NBRMRCXUSAYUBZ-UHFFFAOYSA-N 469.593 4.150 10 1 JICF CN1c2ccc(OC(=O)NCCCCCCN3CCOCC3)cc2CN2CCc3ccccc3[C@H]21 1857555288 VTWLCCKOONFZLR-MHZLTWQESA-N 478.637 4.174 10 1 JICF CC1=NN(c2ccccc2)C(=O)/C1=C(/Nc1cccnc1)c1c(C)n(C)n(-c2ccccc2)c1=O 1857645351 RAXPOXQLTVQYKU-WJTDDFOZSA-N 464.529 4.125 10 1 JICF NC1=C2C(=O)N(Cc3ccc(N)cc3)C(=O)C[C@@H]2c2ccc(OCc3ccc(Cl)cc3)cc2O1 1857646820 HQWAYJGFWWYPNN-OAQYLSRUSA-N 475.932 4.107 10 1 JICF O=C(Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)OC[C@@H]1CCc2ccccc2C1 26567160 SLWSVZSRNOQGTF-JOCHJYFZSA-N 462.634 4.475 10 1 JICF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5nc34)cc2)no1 5729290 KNTUWVYQXDZHBV-UHFFFAOYSA-N 473.514 4.320 10 1 JICF COc1cc([C@@H]2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2OC)ccc1O 29044065 UDLWPWHEHICKFH-IBGZPJMESA-N 465.531 4.369 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(O)c(O)c12 587835259 VVCKPAUEYAGYNF-QVQLBTGDSA-N 454.295 4.370 10 1 JICF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 587536985 ZWLJNEDPHUENQJ-SQHAQQRYSA-N 458.466 4.246 10 1 JICF Cc1sc(S)n[n+]1C(=O)c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 103204069 BKVUHFSUDJBUPY-UHFFFAOYSA-O 457.560 4.082 10 1 JICF COc1ccc(N([C@@H](C)C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)S(C)(=O)=O)cc1 103962379 GOAFKYOAERTJNZ-WQSHTFOESA-N 495.355 4.110 10 1 JICF COc1cc(CC[C@H](O)CC(=O)CC2(c3cc(O)c(O)c(OC)c3)CCCCC2)ccc1O 2356373807 ILIONYPJNGOWDR-IBGZPJMESA-N 458.551 4.366 10 1 JICF CC(=O)O[C@H]1[C@H](CN=[N+]=[N-])O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 27879373 LWKOQMLQLISUER-BYNSBNAKSA-N 462.677 4.068 10 1 JICF O=C(O)CSc1cc(NS(=O)(=O)c2cccc(Br)c2)c2ccccc2c1O 169348340 QRNTXTIRONJKOT-UHFFFAOYSA-N 468.350 4.285 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2C(c2ccc(O)cc2O)(c2ccc(O)cc2O)N1 587822461 OKXGPYSLVDDJKX-LLVKDONJSA-N 460.299 4.237 10 1 JICF CCc1ccc2c(c1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)[C@@H](c1ccc(O)c(O)c1)O2 587456500 WDPYQYVGLJZCLL-ADCSMLMYSA-N 458.466 4.015 10 1 JICF COc1ccc(N2CCN(C(=O)[C@H]3c4ccccc4C(=O)N(C)[C@H]3c3c[nH]c4ccccc34)CC2)cc1 9560796 KLJSEVJWPKVOOH-NSOVKSMOSA-N 494.595 4.436 10 1 JICF CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)CC2 26166452 SBVAROSPBVXCNI-UUOWRZLLSA-N 451.611 4.148 10 1 JICF Cc1c(C(=O)c2ccc(Cl)cc2)oc2cc3occ(/C=C4/C(=O)NC(=S)N=C4O)c(=O)c3cc12 73140108 QDAATRWDTBHEJE-UHFFFAOYSA-N 492.896 4.487 10 1 JICF Cc1nn(-c2ccccc2)c(O)c1[C@@H](c1ccc(O)c(O)c1)c1c(C)n(C)n(-c2ccccc2)c1=O 101031839 ZYZAJJZRSJAKQM-AREMUKBSSA-N 482.540 4.276 10 1 JICF CC(=O)N1CC2(CCN(c3ccc(CN(CC(C)C)S(=O)(=O)Cc4ccccc4)cc3)CC2)C1 147287747 QOLWTEOPZRSKCQ-UHFFFAOYSA-N 483.678 4.123 10 1 JICF Nc1ccc(Oc2ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3c2)cc1 586942029 GXWKBSFFHAFJAI-UHFFFAOYSA-N 479.381 4.240 10 1 JICF O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2F)CC1 40380030 UCLBRKXYLDLFOC-VWLOTQADSA-N 475.608 4.340 10 1 JICF Cc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc([C@@H]2CC[C@@H](N(C)C)[C@H](C)O2)c1O)C3=O 2356716383 LCNXLRHNCJLJRN-NVMYHKGLSA-N 461.514 4.211 10 1 JICF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3ccco3)C2)cc1 792036 OXDNQMZSRNJUEE-BJKOFHAPSA-N 475.589 4.276 10 1 JICF O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1cc(O)c(O)c(O)c1 43073791 BMTZVESLRWPUAI-UHFFFAOYSA-N 469.302 4.163 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)c(O)cc(O)c12 587834077 QNIGBSRPLNEUJS-VCGICTTQSA-N 470.294 4.076 10 1 JICF COc1ccc(C[C@@H]2c3ccc(N(C)C)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 474602566 BRBXGKSZXVUCFN-AREMUKBSSA-N 473.617 4.228 10 1 JICF CC(=O)Oc1ccc(-c2c(OC(C)=O)c(OC(C)=O)c3c(oc4cc(O)c(O)cc43)c2O)cc1 14645691 LFLVOXAULWVRLK-UHFFFAOYSA-N 466.398 4.146 10 1 JICF biogenic CN(CCO)c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587192880 IATJWSGHTDAWOB-UHFFFAOYSA-N 456.955 4.113 10 1 JICF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)c(O)c1 253639439 YKMDGQGKTRRPLU-HEXNQTKTSA-N 454.611 4.177 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587831516 HUDKCNXZKKXBIR-BUBHHJDNSA-N 484.321 4.384 10 1 JICF COC1=C(c2ccc(OC)c(O)c2)Oc2cc(O)cc(O)c2[C@@]12NCCc1ccc(F)c(C)c12 962379956 WIVRRUKMWCPMPD-AREMUKBSSA-N 465.477 4.056 10 1 JICF O=C(O)CN1C(=O)/C(=C/c2nc3ccc(Cl)cc3n2Cc2ccccc2F)SC1=S 1857765044 ATRBBJTYNCGMDR-PXNMLYILSA-N 461.927 4.163 10 1 JICF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@H]([C@H](CC(=O)CCc2cc(O)c(O)c(OC)c2)OC(C)=O)C1 2356845348 ODXQNLKOAFRWPI-DBICXWQESA-N 457.567 4.383 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587830935 GAOQEAQVOJFZTM-YDGUKXNOSA-N 484.321 4.384 10 1 JICF CN(C)c1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1 13446861 GIJPHUMUUVWRRP-MHZLTWQESA-N 494.595 4.167 10 1 JICF Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 40408858 GOHSQTTUBLURKU-UHFFFAOYSA-N 482.628 4.236 10 1 JICF CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCc3ccc(C(F)(F)F)cc3)=NC2=N1 473133962 ABPQRWDTRBBZQS-IBGZPJMESA-N 488.539 4.051 10 1 JICF O=C(O)CN1C(=O)/C(=C/c2nc3cc(Cl)ccc3n2Cc2ccccc2F)SC1=S 1857656860 SHZBTQKANKRISI-PXNMLYILSA-N 461.927 4.163 10 1 JICF CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@@H]1O2 95899974 VYGASUNDANZNMF-IBNCXQOKSA-N 472.585 4.121 10 1 JICF COc1ccc([C@H]2CC(c3c(O)ccc4ccccc34)=NN2C2=NC(=O)CS2)c(OC)c1OC 1772635650 LRYYMMXMWPTDOU-GOSISDBHSA-N 477.542 4.352 10 1 JICF Cc1c(O)cc2c(c1O)[C@@]1(c3ccccc3C2=O)c2cccc(Br)c2CCN1C 963279917 LFYVZPYYANPLFV-DEOSSOPVSA-N 450.332 4.493 10 1 JICF O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1CCc1ccccc1 15303367 FEUIRKRPDBCGBB-XPWALMASSA-N 485.923 4.073 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1ccccc12 587830893 GPQAEIWTDSPQME-SOUNUNBUSA-N 484.321 4.480 10 1 JICF COc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(=O)O)cc1OCc1ccc(F)cc1 64527507 IAMAUSNABAIDBU-JAIQZWGSSA-N 491.431 4.192 10 1 JICF CN(C)c1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@H]1O2 95794755 VYGASUNDANZNMF-ACEYUQJJSA-N 472.585 4.121 10 1 JICF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cc12 587037002 CWXHYLMBWNMTQA-LBPRGKRZSA-N 469.526 4.086 10 1 JICF O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)SC1=S 62233371 HKHJWHYNEFUCJV-MFOYZWKCSA-N 457.483 4.103 10 1 JICF O=c1oc(C=Cc2ccc(O)cc2)cc2c1[C@H]([C@@H]1C=C(O)C=C(O)O1)[C@H](c1ccc(O)c(O)c1)O2 2356697532 TUMCJQFDICFYRG-OPHFCASCSA-N 476.437 4.384 10 1 JICF CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1)c1ncco1 36411720 QZUDQWONANYOHL-UHFFFAOYSA-N 497.960 4.319 10 1 JICF C[C@H](NC(=O)C1(C(=O)N(C)C)CC1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772655807 KCDHYVTVQDNDDU-RXFWQSSRSA-N 491.632 4.179 10 1 JICF O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)c1ccc(O)c(O)c1 2964248 KUFVPZROLKALPH-OAQYLSRUSA-N 496.548 4.396 10 1 JICF CN(C)c1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1 207229238 RSLKDYOMUQYMPF-SFHVURJKSA-N 458.484 4.420 10 1 JICF O=C(O)CCCCCN1C(=O)[C@@H]([C@H]2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S 101098730 SNAJDYQXEQRHSJ-LEWJYISDSA-N 486.590 4.330 10 1 JICF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2c(O)ccc(Cl)c2Br)N1 962639587 VIBCXZLUFQIBIW-NHYWBVRUSA-N 466.637 4.395 10 1 JICF COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5n4)CC3)CCN21 101033007 FYSKOAAWVLMVQY-YFNKSVMNSA-N 499.659 4.454 10 1 JICF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)cc(O)c(O)c21 587357592 UQWGBVBBSZXIFS-LXFBAYGMSA-N 484.435 4.495 10 1 JICF COc1cc(CCC(=O)C[C@@H](O)CCc2cc(O)c(O)c(OCCc3ccccc3)c2)ccc1O 2356663617 OVOSEGXWEUXVNG-QHCPKHFHSA-N 480.557 4.319 10 1 JICF Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(N)=O)cc3)c3cccc(C)c3nc2c1 26936234 APPGZRLZMJUSSA-UHFFFAOYSA-N 463.563 4.158 10 1 JICF COc1ccc([C@@H]2CC(c3c(O)ccc4ccccc34)=NN2C2=NC(=O)CS2)c(OC)c1OC 1772635651 LRYYMMXMWPTDOU-SFHVURJKSA-N 477.542 4.352 10 1 JICF CC(=O)Nc1ccc(O)c([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587741094 LPSRDGDJMTZNJO-OZAGGBSCSA-N 462.363 4.105 10 1 JICF CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)CC2 26166438 SBVAROSPBVXCNI-HOYKHHGWSA-N 451.611 4.148 10 1 JICF O=C1c2ccccc2C(=O)c2cc(Cc3cc4c(cc3O)C(=O)c3ccccc3C4=O)c(O)cc21 238789136 XZUQXNKQSJJCND-UHFFFAOYSA-N 460.441 4.239 10 1 JICF CC(C)(O)CCc1c(-c2cc(O)c(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 13373234 HENAAGIOPZLIKO-UHFFFAOYSA-N 454.475 4.170 10 1 JICF endogenous,in-man COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2csc(C)n2)s1 95598579 VNGJFPNMRLFFNE-OKILXGFUSA-N 478.665 4.176 10 1 JICF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccc(N)cc1 114100659 FUQZYRATTYSECO-SFHVURJKSA-N 460.018 4.494 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@H]3N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2)CC1 962764213 KXAMLYJCXCTHRG-FCHUYYIVSA-N 460.496 4.201 10 1 JICF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3Cl)C2)c(O)c1 40875704 GNWZXFBKFKNQSX-NRFANRHFSA-N 457.939 4.057 10 1 JICF CC(=O)N1CCC([C@]2(c3cc(F)ccc3O)N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587731316 LDZHZMKQVUNRMM-ZLOXQWCVSA-N 479.365 4.469 10 1 JICF O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)c1ccc3ccccc3c1)c1nsnc21 219748365 QKNGQTMJPMPQJI-UHFFFAOYSA-N 456.504 4.453 10 1 JICF CC(=O)Nc1ccc(O)c([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587741060 LPDKJCKUCQOSPQ-UTGIVAIHSA-N 462.363 4.105 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(O)c1O 587835171 VNSAJYMNDZCKOZ-BGJPBQGDSA-N 454.295 4.370 10 1 JICF COc1ccccc1C(=O)C[C@]1(c2ccc(C)cc2O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963234683 VFKCPWAGXOIZBC-PWUYWRBVSA-N 482.536 4.373 10 1 JICF C[C@H](NC(=O)c1cnc(N)o1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772653411 ZECQLNDLCNJAQO-GAJHUEQPSA-N 462.550 4.194 10 1 JICF COCc1cccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3OC)cc2)c1 35821769 RYMDZAPOCRNHCP-BGYRXZFFSA-N 495.645 4.496 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Cl)c2ccccc12 95598620 JIRIZEHRAWNNOA-IYBDPMFKSA-N 459.999 4.489 10 1 JICF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95859352 MFZVISJYBZETPX-XFAGBWLFSA-N 493.570 4.124 10 1 JICF CCOC(=O)[C@]1(F)C[C@H]1C(=O)N[C@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 261191809 ZLWJFCAGVUXHNN-HRUHZFIUSA-N 494.607 4.418 10 1 JICF COc1ccc2c(c1OC)[C@](c1cc(O)c(O)c([N+](=O)[O-])c1)(c1ccccc1F)N(C)[C@H](C)C2 962573578 SQZSHTHCNYHIOI-PWECECGKSA-N 468.481 4.331 10 1 JICF COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12 1772600316 YFKXIEKMGLBNSH-UHFFFAOYSA-N 463.506 4.216 10 1 JICF COc1cc([C@@H](CCC(C)C)CC(=O)C[C@@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O 2356371703 OIQNSRFAYSAUOB-ICSRJNTNSA-N 460.567 4.167 10 1 JICF O=c1oc(C=Cc2ccc(O)cc2)cc2c1[C@H]([C@@H]1C=C(O)C=C(O)O1)[C@@H](c1ccc(O)c(O)c1)O2 2356697528 TUMCJQFDICFYRG-GRYUFTJMSA-N 476.437 4.384 10 1 JICF O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1 45497460 FWDSENPOIMMHCW-MHZLTWQESA-N 475.608 4.340 10 1 JICF Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3O)C2)cc1Cl 73162499 ORIVTYHQODIOFJ-HXUWFJFHSA-N 457.939 4.063 10 1 JICF C[C@H]1CCCC[C@@H](C)[C@H]([C@@H](C)C(=O)c2ccc[nH]2)O[C@]23O[C@@H]1CC(=O)N2C(=O)c1cccc(O)c13 238757919 VOVIXJKPXLCBEJ-WVYCKJFQSA-N 480.561 4.352 10 1 JICF CN(C)c1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23Cc2ccccc2C3=O)cc1 299814761 BYVRPSSCYCCQCX-RBJSKKJNSA-N 450.538 4.025 10 1 JICF NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 15937467 FTKBPJRLKMTGBE-QHCPKHFHSA-N 474.561 4.404 10 3 JICF Cc1cc(C)c(C)c(OC[C@@]2(c3ccc(O)cc3O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963235899 WHQVVTHEAFYMQW-IRPSRAIASA-N 484.552 4.493 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(/C=C/c3ccc(O)c(O)c3)OC(=O)C2)N1 587834039 PSQVYAKZALMZOC-LWTFDGLVSA-N 460.299 4.273 10 1 JICF C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772603716 LUQINLBCCNMNDS-FNZWTVRRSA-N 465.594 4.236 10 1 JICF O=C(CSc1nnc(-c2ccc(O)c(O)c2)o1)Oc1ccc(OCc2ccccc2)cc1 1857745087 NXSAZMXSAWVIAJ-UHFFFAOYSA-N 450.472 4.425 10 1 JICF O=C(c1cc[n+]([O-])cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccoc2)cc1 113626623 SNKYUTXYPFEABO-UHFFFAOYSA-N 454.891 4.265 10 1 JICF CC(=O)N1CCC([C@@]2(c3cc(F)ccc3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587731315 LDZHZMKQVUNRMM-ZAMGYDSWSA-N 479.365 4.469 10 1 JICF COc1cc(CCC(=O)C[C@@H](O)CCc2cc(O)c(O)c(OC3CCCCC3)c2)ccc1O 2356780346 SYAKRFNOXHMQOC-FQEVSTJZSA-N 458.551 4.409 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c21 586945891 NYZNAPFNZHPEFP-UHFFFAOYSA-N 489.534 4.138 10 1 JICF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587128023 HFZLQAAGRHKNBR-UHFFFAOYSA-N 468.439 4.361 10 1 JICF C[C@H](NC(=O)c1cnn(C)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772612367 NGPKXMWYJRESTK-AFMDSPMNSA-N 460.578 4.358 10 1 JICF Cc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc([C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)c1O)C3=O 2356716382 LCNXLRHNCJLJRN-MPKWNAGQSA-N 461.514 4.211 10 1 JICF CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3nc2c1 26849784 VXHODRJHVXROSD-UHFFFAOYSA-N 477.546 4.420 10 1 JICF C/C(=C\Cc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)[C@@H](O)C3)cc(O)c1O)CC[C@@H](O)C(C)(C)O 1857748759 OZSHINGQPPSWDW-LRSLMAQTSA-N 498.616 4.449 10 1 JICF COc1cc([C@H](CCc2ccccc2)CC(=O)C[C@@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O 2356423724 CULHAUWFQMTFBI-GGAORHGYSA-N 494.584 4.364 10 1 JICF C[C@]1(c2ccc(O)c(CN3CCOCC3)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961179 QZBCQZMXRJWSAT-XMMPIXPASA-N 476.539 4.158 10 1 JICF COc1ccccc1C(=O)C[C@@]1(c2ccc(C)cc2O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963234680 VFKCPWAGXOIZBC-GIGWZHCTSA-N 482.536 4.373 10 1 JICF C/C(=C1/SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O)c1ccc(Cl)c(Cl)c1 28567866 RQZHZSVUQYCIGJ-GDNBJRDFSA-N 459.401 4.478 10 1 JICF Cc1nnc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)o1 166325680 YGPJMTGAELUFTQ-UHFFFAOYSA-N 454.895 4.125 10 1 JICF COC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)s2)c(O[C@@H]2CCOC2)c1 587926834 QKLCEKGAUZEJGZ-GOSISDBHSA-N 455.532 4.486 10 1 JICF COc1cc(O)c(O)cc1-c1oc2c3c(cc(O)c2c(=O)c1CCC(C)(C)O)OC(C)(C)C=C3 1857745256 NZOUMIQNEHTCQK-UHFFFAOYSA-N 468.502 4.473 10 1 JICF COc1cc([C@@H](CCc2ccccc2)CC(=O)C[C@@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O 2356423725 CULHAUWFQMTFBI-GMAHTHKFSA-N 494.584 4.364 10 1 JICF COc1ccc(N2CCN(C(=O)c3ccc(N4C(=O)N[C@@H]5C[C@@]4(C)Oc4ccccc45)cc3)CC2)cc1 4057312 VTSTYWHECDLJQV-VAVYLYDRSA-N 498.583 4.427 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)ccc3oc4cccc(O)c4c(=O)c13)C2=O 15211667 MWGWRJWSNVMGGO-UHFFFAOYSA-N 496.427 4.225 10 1 JICF biogenic CC1=C(c2ccc3nc([C@@H]4Nc5c(C)cc([N+](=O)[O-])cc5[C@H]5C=CC[C@@H]54)[nH]c3c2)NNC(=O)C1 587275841 HACFGMYLYHMKRF-WOGXIUBCSA-N 456.506 4.362 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 587478741 IDFSRWVRYDEREV-FTJBHMTQSA-N 462.454 4.182 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@]2(C)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962621786 IRIDVSRTUMKPSB-VERVWZFWSA-N 464.356 4.098 10 1 JICF CS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1 169323985 UKIGYNQNNGZPSG-UHFFFAOYSA-N 453.436 4.320 10 1 JICF Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5nc34)cc2)n1 5729288 DJISHDONRUFUKX-UHFFFAOYSA-N 498.568 4.430 10 1 JICF Cc1cc(NS(=O)(=O)c2ccc(/N=N/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)nc(C)n1 169715203 OLQBKCNOYSWTTC-OCEACIFDSA-N 463.523 4.097 10 1 JICF COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N(C)Cc1ccccc1O)CC2 14712628 LRKICIBMVROIRW-FQEVSTJZSA-N 463.530 4.270 10 1 JICF biogenic NC(=O)c1cc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)ccc1O 40862150 PSCYWKNLOFCJJW-UHFFFAOYSA-N 454.726 4.068 10 1 JICF CCOC(=O)c1c(CS(=O)(=O)c2ccc(C)cc2)n(C2CC2)c2ccc(O)c(Cn3ccnc3)c12 103268070 JFKLZLBXTOMYRU-UHFFFAOYSA-N 493.585 4.386 10 1 JICF COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OC)c1O 85567608 MMZMXICRPAVWRL-QMTYFTJSSA-N 477.513 4.024 10 1 JICF biogenic,in-vitro COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3Cl)C2)c(O)c1 40875707 GNWZXFBKFKNQSX-OAQYLSRUSA-N 457.939 4.057 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1sc2ccc(F)cc2c1C 95598626 YUPUCSAGOWTSKC-OKILXGFUSA-N 463.600 4.345 10 1 JICF CC(=O)OC[C@@H](C)CCC[C@H](COC(C)=O)[C@@H]1CC[C@@H](C)c2c1cc(C(=O)O)c(O)c2O 14763689 FNALZPGMOSHKQW-JFTQMJAMSA-N 450.528 4.326 10 1 JICF O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])/N=N/c1c(O)[nH]c2ccccc12 103962335 QFNOBZBRBSQLJF-OCOZRVBESA-N 479.474 4.288 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187206 FCBJSORJOIAABJ-UHFFFAOYSA-N 487.583 4.023 10 1 JICF CCCC[C@@H]1CC[C@@](CCc2cc(CN3CCCC3=O)c(O)c(OC)c2)(OC(C)=O)C[C@@H]1O 2356683668 BJNSUFWQCVTVHO-LIXHSBQKSA-N 461.599 4.109 10 1 JICF CC1(C)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(=O)CN=[N+]=[N-])[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 72135674 OXYCKNGLDAHERX-UHJLVQMDSA-N 486.657 4.154 10 1 JICF O=C1c2nccc(Br)c2C(=O)c2c(-c3ccccc3NC(=O)C(F)(F)F)ccnc21 26979693 BTAPIPXPHYPXFF-UHFFFAOYSA-N 476.208 4.182 10 1 JICF Nc1nc(-c2ccc(Cl)cc2)c(/N=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 12538293 PSELFROHQVYFMG-VHXPQNKSSA-N 463.972 4.482 10 1 JICF CS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(O)c(O)c3)nc2-c2ccc(F)cc2)cc1 43070695 ABSQTAXFQZHYMP-UHFFFAOYSA-N 450.491 4.355 10 1 JICF O=c1oc2c(CN3CCN(C4=CC=C[CH]N4)CC3)c(O)ccc2cc1-c1nc2ccccc2s1 2356819353 FVBSFGPBDDQABS-UHFFFAOYSA-N 471.562 4.055 10 1 JICF CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 95598802 MRJCPWMBHXTRFB-KYYACDKCSA-N 488.584 4.246 10 1 JICF CNc1ccc(NCCO)c2c1C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587515003 ZONXASSFIZPHCS-GDLZYMKVSA-N 468.553 4.465 10 1 JICF COc1ccc2c(c1)[C@]1(C(=O)c3ccc(O)c(O)c3O[C@@H]1c1ccc(O)cc1)N(C(C)C)CC2 962092141 PDZIZAITWLGMHT-KAYWLYCHSA-N 461.514 4.290 10 1 JICF CCOc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)s1 29124775 GQTNNYBVHKATCZ-CALCHBBNSA-N 472.636 4.196 10 1 JICF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 587536982 ZWLJNEDPHUENQJ-IGKIAQTJSA-N 458.466 4.246 10 1 JICF O=C(O)CC[C@@]1(c2cc(Cl)ccc2O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922434 JFEINMGSEOOTKK-SQJMNOBHSA-N 483.904 4.251 10 1 JICF Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCC(=O)O)C3=O)c3ccccc32)cc1 169325266 GPWQCJLGROYBFA-MRCUWXFGSA-N 466.584 4.368 10 1 JICF COc1cc2c(cc1OC)[C@@](C)(c1cccc(N)c1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963733608 WTKAINHXYJSBOG-MUUNZHRXSA-N 485.540 4.004 10 1 JICF C[C@@H](C(=O)N=Nc1c(O)n(C)c2ccc(Br)cc12)n1cnc2ccccc2c1=O 299813206 IJCSFYSPCKRNGU-NSHDSACASA-N 454.284 4.228 10 1 JICF Cc1c(I)cnn1[C@@H](C)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587183317 XGCJYQNLPKIYBY-NSHDSACASA-N 482.281 4.057 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(/C=C/c3ccc(O)c(O)c3)OC(=O)C2)N1 587830471 FMNFPBULDZULML-FZCNVCRLSA-N 460.299 4.273 10 1 JICF COc1ccc(N2CCN(C(=O)c3ccc(N4C(=O)N[C@H]5C[C@]4(C)Oc4ccccc45)cc3)CC2)cc1 4057311 VTSTYWHECDLJQV-SVEHJYQDSA-N 498.583 4.427 10 1 JICF O=C(O)CC[C@H](/N=N/c1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccs1 169692234 HEBSUCPUWJMPNE-CVTQAYBASA-N 452.514 4.131 10 1 JICF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586973464 OQHJUXPUWBWGPS-OAQYLSRUSA-N 455.539 4.449 10 1 JICF CCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1 1857645483 DHYOCICQZVCWRJ-UHFFFAOYSA-N 480.977 4.286 10 1 JICF Cc1cc(C)c(O)c([C@@]2(CC3CC(=O)NC(=O)C3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587799479 XILCFJQQLUNFQT-LFPIHBKWSA-N 489.385 4.131 10 1 JICF C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1 13474320 HUQHTHMQTZUEGK-UHFFFAOYSA-O 458.561 4.239 10 1 JICF CC(C)Oc1ccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)N4CCOCC4)cc3)C2)cc1 1772592744 WSHRQCBSUALSQM-CPJSRVTESA-N 453.583 4.234 10 1 JICF COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@@H]3O 2356682842 WKDABLWSPHOACG-XXGRWQQESA-N 451.611 4.139 10 1 JICF O=C(NCc1ccccc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12 35064993 DGXZODRYVWWLTN-UHFFFAOYSA-N 458.952 4.076 10 1 JICF CC(=O)N1CCC([C@@]2(c3cc(F)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587728213 DGAAVYHRIBGZDW-ZLOXQWCVSA-N 479.365 4.469 10 1 JICF CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 4229374 VIJPJSOPZBXYLA-UKILVPOCSA-N 488.588 4.172 10 1 JICF COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(O)c(C)cc(C)c4C[C@@H]3Cc3ccccc3)CC2)c1 26147696 KDHXRFRAUIFYGO-NGQVCNFZSA-N 499.655 4.412 10 1 JICF CC(=O)N1CCC([C@]2(c3cc(F)ccc3O)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587728179 DGAAVYHRIBGZDW-JCQPUDPBSA-N 479.365 4.469 10 1 JICF Cc1ccc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c(O)c1 963067486 QEUOVKPMUYOUNN-DVBNTOJCSA-N 480.561 4.443 10 1 JICF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccccc2O)cc1Cl 103222380 WRSDHONABWSOSD-FQEVSTJZSA-N 458.971 4.427 10 1 JICF Cc1c(I)cnn1[C@H](C)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587183300 XGCJYQNLPKIYBY-LLVKDONJSA-N 482.281 4.057 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(O)c(O)c12 587834302 RLHLVJFOZVOIHH-QVQLBTGDSA-N 454.295 4.370 10 1 JICF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(N3CCC(O)CC3)cc2)N1 963184670 STQWFRBEUZVUHJ-UXHICEINSA-N 454.876 4.008 10 1 JICF CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(N2CCCCC2)cc1 1857573712 WADQZXKLAUTXFE-UHFFFAOYSA-N 471.399 4.458 10 1 JICF CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1 13809139 AIBRDMDDXILAQI-UHFFFAOYSA-N 463.534 4.083 10 1 JICF COC(=O)c1cc(Br)c(O)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587682446 YZJGIBBZCHXVKN-ZKANADHPSA-N 473.136 4.467 10 1 JICF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(N(C)C)cc2)[C@@]12C(=O)Nc1ccc(F)cc12 169327901 KKDKTQNNXMYEBC-NLJOTIRTSA-N 475.520 4.206 10 1 JICF O=c1oc(C=Cc2ccc(O)c(O)c2)cc2c1[C@H]([C@H]1C=C(O)C=C(O)O1)[C@@H](c1ccc(O)c(O)c1)O2 2356735564 JQEUPAVSWLERQG-JHMXWDHMSA-N 492.436 4.090 10 1 JICF O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)[C@@H](c1ccccc1)NC21C(=O)c2ccccc2C1=O 100989354 UXPTXBKAXWFVIX-NJDAHSKKSA-N 491.330 4.262 10 1 JICF COc1cc(O)c([C@@]2(Cc3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(OC)c1 963466164 CQKLLNPNSLOUSA-SIBVEZHUSA-N 483.948 4.162 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1c(O)cccc1C(=O)c1cccc(O)c12 587834275 REYSVGFNCGKJEX-LLVKDONJSA-N 454.295 4.370 10 1 JICF C/C(=C\Cc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)[C@@H](O)C3)cc(O)c1O)CC[C@H](O)C(C)(C)O 1857748760 OZSHINGQPPSWDW-RZKBLACZSA-N 498.616 4.449 10 1 JICF CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cc(NC(C)=O)ccc3nc2c1 26842800 ZDCVVLLRBARHKA-UHFFFAOYSA-N 477.546 4.420 10 1 JICF CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12 101651682 WLDDBNZZUHCFIH-OCEACIFDSA-N 473.327 4.480 10 1 JICF COc1ccc2c(c1OC)[C@@](C)(c1ccc(N(C)C)cc1O)N(C(=O)c1ccccc1N)CC2 963146283 XTGSORAAQMUBIP-HHHXNRCGSA-N 461.562 4.020 10 1 JICF C/C(=C\C[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O)CCc1ccnc(N)c1 85592738 YZMIXLZIPYPAHA-TYINNCGASA-N 474.557 4.396 10 1 JICF biogenic,in-vitro COC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O 169348355 QLSXXJFXFWMFJW-UHFFFAOYSA-N 482.377 4.374 10 1 JICF O=S(=O)(Nc1cc(Sc2nnn[nH]2)c(O)c2ccccc12)c1ccc(-c2ccccn2)s1 84651932 QNPVRZUXHOUWPZ-UHFFFAOYSA-N 482.572 4.134 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1 587822220 LZNPUGQULSFSBJ-SAHAZLINSA-N 460.299 4.237 10 1 JICF COc1cc([C@@H]2Oc3cc(O)cc4c3C(=C2O)C=C(c2ccc(O)c(O)c2)O4)cc(OC)c1O 2356825425 HRZODDGFWGCJHS-VWLOTQADSA-N 464.426 4.363 10 1 JICF O=C(c1cc2ccccc2cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1 34509423 RCHJHESADYQDSV-UHFFFAOYSA-N 452.561 4.271 10 1 JICF O=C(O)c1cc(C(=O)O)cc(-c2ccc(C[C@H]3SC(=S)N(c4ccc5c(c4)OCO5)C3=O)o2)c1 169701115 TWGQEYFAYVADIL-LJQANCHMSA-N 497.506 4.048 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1ccc(O)cc1O[C@H]2c1ccc(O)c(O)c1 587617100 OXFLTCJMGFYRGN-RNCAPKPVSA-N 498.443 4.226 10 1 JICF CCOC(=O)c1cc2c(CN(C)C)c(O)c(OC)cc2nc1CSc1ccccc1OC 45496134 MAGOGDWIDKESOX-UHFFFAOYSA-N 456.564 4.488 10 1 JICF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586945053 CFSSIGGKTHKTPK-HXUWFJFHSA-N 478.574 4.370 10 1 JICF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1cc(O)ccc12 587536984 ZWLJNEDPHUENQJ-SHQCIBLASA-N 458.466 4.246 10 1 JICF COc1ccc(N([C@H](C)C(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)S(C)(=O)=O)cc1 617960048 GOAFKYOAERTJNZ-LLVKDONJSA-N 495.355 4.110 10 1 JICF NC1=C2C(=O)N(Cc3ccc(N)cc3)C(=O)C[C@H]2c2ccc(OCc3ccc(Cl)cc3)cc2O1 1857646819 HQWAYJGFWWYPNN-NRFANRHFSA-N 475.932 4.107 10 1 JICF Cn1c(OCC2CCN(c3ccc(CN4CCCCC4)cc3)CC2)nc(-c2ccncc2F)cc1=O 146513865 QRDIKELZEIMROU-UHFFFAOYSA-N 491.611 4.263 10 1 JICF CN(C)c1ccc([C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)Nc2ccc(N)cc2)cc1 3846618 IEWDTGQIAGWPPV-JOCHJYFZSA-N 456.546 4.319 10 1 JICF biogenic COc1ccc(-n2c(O)c3c(c2O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1 169717968 POARSKSBXGHKQY-QFIPXVFZSA-N 453.450 4.291 10 1 JICF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(N)cc3)N(C(=O)c3ccco3)C2)cc1 792038 OXDNQMZSRNJUEE-DNQXCXABSA-N 475.589 4.276 10 1 JICF CCOC(=O)C1CCN(c2ccc([C@H]3c4c(ccc(OC)c4OC)C[C@@H](C)N3C)cc2[N+](=O)[O-])CC1 962625328 LXNCMYATIWNIIE-NSYGIPOTSA-N 497.592 4.357 10 1 JICF O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1 1857572910 KVMZPRRZGHOFGE-UHFFFAOYSA-N 498.369 4.227 10 1 JICF COc1ccc(F)c(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3OC)cc2)c1 29124619 MKDFJHBIOMKYOI-HDICACEKSA-N 499.608 4.497 10 1 JICF C[n+]1ccn(Cc2cc3ccccc3c(-c3c(O)c(Cn4cc[n+](C)c4)cc4ccccc34)c2O)c1 103300895 PUYTYHVOOJLMJB-UHFFFAOYSA-P 476.580 4.420 10 1 JICF [N-]=[N+]=NCCOc1cccc2c1C(=O)c1c(OCCN=[N+]=[N-])cc(NC(=O)CN=[N+]=[N-])cc1C2=O 206584566 YFVWLTXYBCBCPX-UHFFFAOYSA-N 476.413 4.089 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(O)c(O)c12 587835260 VVCKPAUEYAGYNF-RULNZOCKSA-N 454.295 4.370 10 1 JICF O=C(Nc1ccc(Cl)cc1)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 66251140 WTFCGBNMBQXSSB-TZIWHRDSSA-N 459.838 4.162 10 1 JICF COc1cc(-c2c3n(c4c(=O)oc5cc(O)c(O)cc5c24)CCc2cc(O)c(OC)cc2-3)ccc1O 238784609 UFKVDBMLXATCKW-UHFFFAOYSA-N 487.464 4.477 10 1 JICF O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)SC1=S 1857648851 KBWBZDFJDJEEEH-SXGWCWSVSA-N 477.489 4.389 10 1 JICF Cn1cc2c3c(cnc(O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1F)C2 1857763086 JAXJTEWEPNDQLB-UHFFFAOYSA-N 455.486 4.420 10 1 JICF CN(C)CCNc1c2c(c(NCCN(C)C)c3oc(C(C)(C)C)cc13)C(=O)c1ccccc1C2=O 66101167 ALVYUAAPEGABON-UHFFFAOYSA-N 476.621 4.453 10 1 JICF C[C@H]1CN(c2ncccc2-c2ccc3c4[nH]ncc4c(=O)n(CC(F)(F)F)c3c2)C[C@@H](C)O1 220063118 LINPAIOQCPVSSO-OKILXGFUSA-N 457.456 4.116 10 1 JICF COc1cc2c(cc1OC)[C@]1(C(c3ccc(O)c(O)c3)=COc3cc(O)ccc31)N(C)[C@H](C)C2 962620856 AGPIGMQKUWYTBW-YVORESIASA-N 461.514 4.374 10 1 JICF Cc1cc([C@]2(C(=O)O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)n1-c1ccc(Cl)c(Cl)c1 962906836 ZOQXAOWNMXJSFZ-NZQKXSOJSA-N 477.319 4.467 10 1 JICF CCOC(=O)c1c(CN(C)C)n(C)c2c(O)c(/N=N/C(N)=O)c3ccc(Br)cc3c12 12470955 MQHUFUXBAXMQAM-WCWDXBQESA-N 476.331 4.200 10 1 JICF O=C(O)CCCCCN1C(=O)[C@@H]([C@@H]2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S 28863709 SNAJDYQXEQRHSJ-NHCUHLMSSA-N 486.590 4.330 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Oc3cc(OCC(=O)O)cc(O)c32)N1 587832854 LEHKGIQMZHSOID-XFNZEKPQSA-N 480.330 4.096 10 1 JICF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(O)c(O)c1 40499123 YKMDGQGKTRRPLU-VQEMNGCCSA-N 454.611 4.177 10 1 JICF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c1ccc(O)c2O 587608822 MJARAZLYNKSVMZ-AJTFRIOCSA-N 452.418 4.253 10 1 JICF C[C@@]1(c2ccc(C(=O)C(=O)c3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236202 SRVUMPMYMXPVCF-YWEHKCAJSA-N 450.494 4.163 10 1 JICF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c(O)c(O)cc(O)c21 587348780 DTBCBKCQMOAJTP-NEKDWFFYSA-N 484.435 4.495 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1ccccc12 587617934 RLNQDDAEXHQCPW-DANFDKMISA-N 482.444 4.363 10 1 JICF Nc1ccc(Oc2ccc3[nH]c(-c4ccc(S(=O)(=O)NC[C@@H]5CCCO5)cc4)nc3c2)cc1 586947106 SNRFHPXQHAAKQT-FQEVSTJZSA-N 464.547 4.062 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccccc1)[C@H]2O 587851000 UBYUYCAIMYAUCU-XHNBVAOSSA-N 486.337 4.272 10 1 JICF COC(=O)/C=C1/SC(N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccc(OC)cc2)=NC1=O 1857758811 PJFNFTAIMJWPQT-LANLRWRYSA-N 461.499 4.279 10 1 JICF CC(=O)N1CC[C@@]2(CCN(c3ccc(CN(CC(C)C)S(=O)(=O)Cc4ccccc4)cc3)C2)C1 147235475 YARKPGAGXVIZNL-HHHXNRCGSA-N 483.678 4.123 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1 587822215 LZNPUGQULSFSBJ-KPWVOAKYSA-N 460.299 4.237 10 1 JICF O=C(NC[C@H]1CCCO1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 45497793 WKOGFXFULUUWTB-HXUWFJFHSA-N 479.558 4.019 10 1 JICF COc1ccc(N2CCN(C(=O)[C@H]3c4ccccc4C(=O)N(C)[C@@H]3c3c[nH]c4ccccc34)CC2)cc1 9560795 KLJSEVJWPKVOOH-WUFINQPMSA-N 494.595 4.436 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCCc3ccccc3F)ncnc21 82180704 ZBKOXRQDSPYTPE-UHFFFAOYSA-N 487.583 4.023 10 1 JICF CC(C)=CCc1c(O)c(O)c2oc3c4c(cc(O)c3c(=O)c2c1CCC(C)(C)O)O[C@@H](C(C)(C)O)C4 2356588117 JGHVJKITVFRFAO-LJQANCHMSA-N 498.572 4.350 10 1 JICF CN(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1Br 962691413 CNWDSTWYHOIKSB-WBVHZDCISA-N 461.253 4.361 10 1 JICF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@@H]([C@@H](CC(=O)CCc2cc(O)c(O)c(OC)c2)OC(C)=O)C1 2356845350 ODXQNLKOAFRWPI-RSZNVJGZSA-N 457.567 4.383 10 1 JICF O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1c(F)c(F)c(F)c(F)c1F 84731535 XUZIRLCQDOZFAE-UHFFFAOYSA-N 488.419 4.311 10 1 JICF CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccc(Cl)cc3)c(F)c2)CC1 147231256 YQXSYFFWBCNAGF-UHFFFAOYSA-N 494.032 4.032 10 1 JICF COc1cccc2c1C(=O)c1c(O)cc(C)c(-c3c(OC)cc(OC)c(C(C)=O)c3O)c1C2=O 238789052 FWLOWRJYYJIUHJ-UHFFFAOYSA-N 462.454 4.077 10 1 JICF Cc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)n1-c1ccc(Cl)cn1 962633530 LVSJFEPZJROHRE-QFBILLFUSA-N 451.832 4.421 10 1 JICF Cc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc([C@@H]2CC[C@H](N(C)C)[C@H](C)O2)c1O)C3=O 2356716380 LCNXLRHNCJLJRN-FPSMJMQUSA-N 461.514 4.211 10 1 JICF CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](C)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 28568485 KPYZHVNAFZTKMQ-OFNKIYASSA-N 465.377 4.329 10 1 JICF COc1cc(/C=C/c2cc3c(c(=O)o2)/C(=C/c2ccc(O)c(O)c2)[C@@](C)(OC)O3)ccc1O 38226481 XCJITIROISCLRT-KZJNORADSA-N 450.443 4.231 10 1 JICF C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)C[C@@H](C)O1 113626265 RXBAKQSGZGJWEA-CALCHBBNSA-N 485.993 4.380 10 1 JICF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)[C@@H](c2ccccc2)c2nnn[nH]2)cc1 13732566 PBIGCYDVMQOVKU-DEOSSOPVSA-N 452.566 4.398 10 1 JICF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2c(O)ccc(Cl)c2Br)N1 962639590 VIBCXZLUFQIBIW-XHDPSFHLSA-N 466.637 4.395 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(/C=C/c3ccc(O)c(O)c3)OC(=O)C2)N1 587833878 PSQVYAKZALMZOC-KPKKHDSISA-N 460.299 4.273 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccc2F)cc1 34637462 OOLAVGMIXPJRLE-HDICACEKSA-N 469.582 4.489 10 1 JICF CSCC[C@@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@H]1c1ccccc1SC 117850275 SXQHCTVKKRKZEF-RTWAWAEBSA-N 472.680 4.275 10 1 JICF CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N=Nc1c(O)[nH]c2cc(Br)ccc12 253928528 PZUQVEVECUQBGP-UHFFFAOYSA-N 473.327 4.480 10 1 JICF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(NC)ccc(NCCO)c21 587470432 NDLRNCNANKSAQT-MUUNZHRXSA-N 472.541 4.244 10 1 JICF CC(C)c1ccc(C[C@H](C)c2nc3c(n2CCN2CCOCC2)C(=O)c2ccccc2C3=O)cc1 1857747898 QDFWUFYYAGGRJL-FQEVSTJZSA-N 471.601 4.460 10 1 JICF COc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C5=CCCCC5)cc4[C@H]32)c1 95878446 SSFYYYHRMOPZMB-DFCKQENNSA-N 468.619 4.215 10 1 JICF CC(=CCc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc(O)c1O)CCCC(C)(C)O 2356401512 HYLZBKSTVVFYGJ-UHFFFAOYSA-N 456.491 4.418 10 1 JICF CC[C@@H](c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)n1cc(I)c(C)n1 587185646 VUMRJTVHTOCXTC-KRWDZBQOSA-N 496.308 4.447 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=[N+]=[N-])([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587745886 KPMOFTVUJGDZHO-ASNKJTAVSA-N 453.356 4.018 10 1 JICF Cc1nn(-c2ccccc2[N+](=O)[O-])c(O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 13864598 WOMZWLCMMCVBPQ-QURGRASLSA-N 469.435 4.315 10 1 JICF O=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1Br 64526984 WXZOYPSWICPUSA-UHFFFAOYSA-N 482.906 4.028 10 1 JICF Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1c(Br)cc(Br)cc1Br 169693981 QBFKFDAZCRXVFW-WUKNDPDISA-N 497.998 4.279 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1 587822724 QKFAUSDEVANHTE-KPWVOAKYSA-N 460.299 4.237 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587831521 HUDKCNXZKKXBIR-JNDILOIQSA-N 484.321 4.384 10 1 JICF O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 1857742983 WETBJOIOAYPEBW-UHFFFAOYSA-N 452.875 4.130 10 1 JICF COc1cc(/C=C/c2cc3c(c(=O)o2)/C(=C/c2ccc(O)c(O)c2)[C@](C)(OC)O3)ccc1O 38226480 XCJITIROISCLRT-GJLOCCQTSA-N 450.443 4.231 10 1 JICF CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(C(N)=O)cc3)SC2=S)cc1 84671966 WBCAMLIYXWYHKK-PGMHBOJBSA-N 469.632 4.302 10 1 JICF O=C(c1ccc(OC2CCCC2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1 40567757 LMKAQELKEGHVHI-UHFFFAOYSA-N 486.619 4.440 10 1 JICF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1 586949669 XPHYQRPSBVHXNO-UHFFFAOYSA-N 450.236 4.088 10 1 JICF CCCCC[C@@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1cc(OC)c(O)cc1CO 2356357475 RIBLQZYDIOCAGO-AZUAARDMSA-N 460.567 4.311 10 1 JICF CN(C)c1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@@H](CO)[C@H]1O2 95901920 MRJCPWMBHXTRFB-KLPDMWAPSA-N 488.584 4.246 10 1 JICF CCCCOC(=O)C1C(c2ccc(O)c(O)c2)C(C(=O)OCCCC)C1c1ccc(O)c(O)c1 2356657389 DMTGQBVTAJAQDC-UHFFFAOYSA-N 472.534 4.309 10 1 JICF O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2c(S(=O)(=O)NCCc3ccccc3)cccc12 3649291 JTFAVRGMTWZSAO-FYWRMAATSA-N 488.565 4.424 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc(OCCCN4CCOCC4)cc3)[nH]c21 28643740 BZACSWZOUAZISH-UHFFFAOYSA-N 467.525 4.106 10 1 JICF Cc1cc(NS(C)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(-n2ccnc2C)cs1 84603492 FBKKAZMOCWITOO-UHFFFAOYSA-N 484.603 4.397 10 1 JICF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(N(C)C)cc3)[C@@H](CCc3ccccc3)C2)cc1 1857549985 ITGZXBVVSFRSQC-SANMLTNESA-N 471.601 4.247 10 1 JICF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@@H]([C@H](CC(=O)CCc2cc(O)c(O)c(OC)c2)OC(C)=O)C1 2356845349 ODXQNLKOAFRWPI-INYSMAPRSA-N 457.567 4.383 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(O)c(O)c12 587834300 RLHLVJFOZVOIHH-BSNNYGBQSA-N 454.295 4.370 10 1 JICF O=Cc1cc(Cl)ccc1OCc1cn(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)nn1 1772575512 YMDKMJRTQKYXII-UHFFFAOYSA-N 457.873 4.147 10 1 JICF CN(C)c1ccc([C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)Nc2ccc(N)cc2)cc1 3846617 IEWDTGQIAGWPPV-QFIPXVFZSA-N 456.546 4.319 10 1 JICF biogenic Cc1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(Br)c3)CC1)C(C)(C)C2 26159972 RDYYPHLYFFQNMZ-DEOSSOPVSA-N 486.454 4.333 10 1 JICF COc1ccc([C@@H]2[C@@H](C(=O)N3CCc4ccccc4C3)OC(=O)N2c2cccc(F)c2)c(O)c1 29130072 NUUVMCGBRLJKAS-RPWUZVMVSA-N 462.477 4.191 10 1 JICF CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)[C@@H]2N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O2)cc1 31898619 IFOLTTSPRPHBHQ-JVTKNFAWSA-N 480.568 4.089 10 1 JICF Oc1cc(O)c2c(c1)[C@H]1[C@H](c3ccc(O)c(O)c3)c3c(O)cc(O)cc3[C@H]1[C@@H]2c1ccc(O)c(O)c1 33819281 OUDYWAFAPCRIEI-ZBVBGGFBSA-N 486.476 4.490 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cccc1C(=O)c1cc(C(=O)O)cc(O)c12 587832112 JHWKIKYDLBEILA-VKTRGTBVSA-N 498.304 4.068 10 1 JICF O=C(OCCCCCCN1CCCCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 209368938 MEXQYKXDBQFUKZ-UHFFFAOYSA-N 451.519 4.076 10 1 JICF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587830934 GAOQEAQVOJFZTM-JNDILOIQSA-N 484.321 4.384 10 1 JICF O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CC[C@@H](F)C2)cc1 1772607787 JHQVYXKYFYMEBW-WINIVTDRSA-N 477.486 4.326 10 1 JICF COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CCN(C)[C@@H](C)C(=O)O)(c1ccccc1)C2=O 28571085 LVLIPXUTHJTYCL-YTEVENLXSA-N 450.318 4.114 10 1 JICF CC(C)CNC(=O)c1cccc2nc(-c3ccc(COC(=O)c4ccc(O)c(O)c4O)cc3)oc12 653834945 DPVRLZWOHPYMNA-UHFFFAOYSA-N 476.485 4.354 10 1 JICF Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(CC4CC(F)(F)C4)c3c2)c2ccnc(O)c21 1911586725 ALPVZNSMYCYFLG-UHFFFAOYSA-N 460.506 4.317 10 1 JICF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(O)c1O 587835174 VNSAJYMNDZCKOZ-QVQLBTGDSA-N 454.295 4.370 10 1 JICF Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1Nc1ncnc2cnc(N3CCCC3)nc12 148224928 HSRFEAMKXBPCDH-UHFFFAOYSA-N 468.565 4.390 10 1 JICF O=S(=O)(Nc1cccc(Oc2ccc(F)cc2F)c1)N1CCC(NCc2ccccc2O)CC1 28529942 DKYNTVGBJBIRRH-UHFFFAOYSA-N 489.544 4.374 10 1 JICF Cn1cc(/C=C2\C(=O)NN=C2c2snnc2-c2ccccc2)c2c(Br)cccc21 28955364 XMYFZLDDVDXHJO-UVTDQMKNSA-N 464.348 4.377 10 1 JICF CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CN=[N+]=[N-])nn1-c1ncccc1Cl 103205917 GFEAZXPZNZYEPT-UHFFFAOYSA-N 459.297 4.305 10 1 JICF O=c1oc(/C=C/c2ccc(O)cc2)cc(O)c1Cc1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O 14714635 JHIQFXAUIGSZJC-BQYBEJQRSA-N 488.448 4.053 10 1 JICF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccc3cccnc3c2O)CC1 53293694 ASPGJTMDXOFUMN-UHFFFAOYSA-N 459.571 4.114 10 1 JICF Cc1cc(Cn2cnc3c2C[C@@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C 13446955 AJUUWBNHVVOTNY-SANMLTNESA-N 494.639 4.384 10 1 JICF CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](C)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 28568484 KPYZHVNAFZTKMQ-NZQKXSOJSA-N 465.377 4.329 10 1 JICF Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1 1857559440 JRTCUNZNXYLYHQ-UHFFFAOYSA-N 455.517 4.069 10 1 JICF O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCSCC2)cc1 113625436 WUDSUFANEADHTQ-UHFFFAOYSA-N 474.007 4.320 10 1 JICF CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)CC2 26166443 SBVAROSPBVXCNI-MHECFPHRSA-N 451.611 4.148 10 1 JICF COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3nc12 26842187 DDHPVQQOFRTEIO-UHFFFAOYSA-N 450.520 4.470 10 1 JICF O=S(=O)(Cc1cccc(Oc2ccccc2)c1)N1CCC(NCc2ccccc2O)CC1 28529131 MRUQMGHQEAKLGO-UHFFFAOYSA-N 452.576 4.269 10 1 JICF NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 15936243 FRKFWQBZGVXPIZ-SFHVURJKSA-N 489.370 4.084 10 3 JICF O=C(CCCNC(=O)OCc1ccccc1)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O 5759465 GLSRLQQPDNYBOH-UHFFFAOYSA-N 457.482 4.212 10 1 JICF CN(C)CCCCCNc1ccc(NCCCCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O 31440432 UDNNULHPKJMSTG-UHFFFAOYSA-N 496.652 4.161 10 1 JICF CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1 73240205 RZNAWVLVWJMDMP-UHFFFAOYSA-N 473.616 4.046 10 1 JICF Cc1ccc(OC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)cc1 34086767 MVGSWKDUVHMLMV-RUZDIDTESA-N 464.522 4.378 10 1 JICF CCN(CC)Cc1c(O)c2c3c(c1O)C(=O)C(C)(C)c1cc(O)c4c(C)cc(O)c(c4c1-3)C2=O 1857634648 PYNOZKOJKMXLDE-UHFFFAOYSA-N 461.514 4.498 10 1 JICF Oc1cc(Br)c(Cc2cc(O)c(O)c(Br)c2Br)cc1O 84617311 OLGKCXLZPZANMF-UHFFFAOYSA-N 468.923 4.387 10 1 JICF CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@H]1c1ccccc1SC 117850278 SXQHCTVKKRKZEF-SFTDATJTSA-N 472.680 4.275 10 1 JICF O=C(COc1cccnc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O 40411786 NVJZGLURRLARGB-OAQYLSRUSA-N 464.865 4.182 10 1 JICF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(N2CCN(C)CC2)c(Br)c1 587935132 BQHABHPKIKJSBQ-UHFFFAOYSA-N 488.451 4.371 10 1 JICF CN(C)c1ccc(CN2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)c3cnccn3)CC2)cc1 61904882 HLGCZIVHTNRRDO-VWLOTQADSA-N 464.013 4.314 10 3 JICF Brc1cccc(Nc2ncnc3ccc(N/N=N/CCN4CCOCC4)cc23)c1 13527520 CGULORJBJPSDAN-UHFFFAOYSA-N 456.348 4.247 10 1 JICF O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(O)(c2ccccc2)CC1 45497389 BVBFHGISYWFZNU-HHHXNRCGSA-N 472.629 4.363 10 1 JICF COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCN(C)C)cc2)c(=O)c2cc(OC)ccc12 141860850 LHBNPXGOTAFCPF-UHFFFAOYSA-N 470.525 4.160 10 1 JICF CC(=O)Nc1ccc(O)c([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587741061 LPDKJCKUCQOSPQ-XYAMNRJXSA-N 462.363 4.105 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccccc1)Oc1cc(O)cc(O)c12 587836278 ZOQZCLVFOXOTDG-LXKWVVGXSA-N 484.321 4.480 10 1 JICF Cc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)n1-c1ccc(Cl)cn1 962633529 LVSJFEPZJROHRE-LPHOPBHVSA-N 451.832 4.421 10 1 JICF COc1cc2c(cc1OC)[C@@H]1N(C)c3ccccc3[C@@]13CCN(S(=O)(=O)C(F)(F)F)C3=C2 206037816 SIVTXLSQODRVGM-LEWJYISDSA-N 466.481 4.043 10 3 JICF CCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C 40950067 DBVUOFUBNUOAKG-UHFFFAOYSA-N 463.353 4.039 10 1 JICF O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)/C(=C\c2cccc(Br)c2)SC1=S 70462954 GKKWLAWEKPVWCI-BMANGOCTSA-N 464.362 4.052 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Oc3cc(OCC(=O)O)cc(O)c32)N1 587828848 AJFWFPVOFPLZOC-KPWVOAKYSA-N 480.330 4.096 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc2c(Cl)cccc2c1 95598537 UBFUCYIAFCGOGM-IYBDPMFKSA-N 459.999 4.489 10 1 JICF CCN(CC)CCCNc1nc(=O)[nH]c(C)c1C(=O)Nc1c2ccccc2nc2ccccc12 5581685 UHSDKIQVKSSCAG-UHFFFAOYSA-N 458.566 4.176 10 1 JICF CCOC(=O)c1cc2c(CN3CCCC3)c(O)c(OC)cc2nc1C[S@@](=O)c1ccc(F)cc1 40835461 WNNITFAPRZHJBB-UMSFTDKQSA-N 486.565 4.168 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)cc(O)c(O)c12 587834000 QBWKSMDAPOEFEW-SDWAUSNYSA-N 470.294 4.076 10 1 JICF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)c(O)c1 27561620 YKMDGQGKTRRPLU-AVHWCYKHSA-N 454.611 4.177 10 1 JICF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)c2cccnc2Oc2ccccc2)C1 4229373 VIJPJSOPZBXYLA-ILBGXUMGSA-N 488.588 4.172 10 1 JICF COc1ccc(N2CCN(C[C@@H](O)COc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 53175381 BVVGEXYFWQTWPU-HHHXNRCGSA-N 487.644 4.210 10 1 JICF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@H](c1ccccc1)c1nnn[nH]1 13732445 ZELQUYXTQDXAIN-RUZDIDTESA-N 464.577 4.324 10 1 JICF Cc1cc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)c(C)n1-c1cccc(-c2nnn[nH]2)c1 73165287 TUPCGPGJOILAJI-NDENLUEZSA-N 474.571 4.386 10 1 JICF CCCN1[C@H](C)Cc2ccccc2[C@@]12C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)ccc12 963238163 HYZMETUZLLUKKJ-WEIJYDJMSA-N 461.514 4.112 10 1 JICF CN(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c2nsnc12 963412716 FNRFHAYEEDOZMI-SQJMNOBHSA-N 497.580 4.480 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc21 587118873 RVEMCENDHCJZTF-UHFFFAOYSA-N 463.375 4.257 10 1 JICF C[C@H]1CN(Cc2ccc(N3CCC[C@@H]3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@@H](C)N1 40394992 HAVGWTMIBHZYEA-RZIGYZOXSA-N 493.671 4.080 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccco2)cc1F 95598531 QHSMGCROJHCGDN-IYBDPMFKSA-N 459.543 4.082 10 1 JICF COc1ccc2c(c1)CC[C@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4cnc5ccccc5n4)CC3)CCN21 101033009 FYSKOAAWVLMVQY-QTJGBDASSA-N 499.659 4.454 10 1 JICF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)C(=O)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535031 HVVVFMIVWVUBHV-LSYYVWMOSA-N 488.492 4.254 10 1 JICF CN(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2nsnc12 963189015 VKLHCSILAWECQK-ABAIWWIYSA-N 456.877 4.118 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1 29124883 NJZXBYJRTIDCSM-BGYRXZFFSA-N 481.618 4.262 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(OC)cc(O)c21 587486993 YDTKVKDUZGDSHC-SHQCIBLASA-N 492.480 4.034 10 1 JICF COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(N)cc2)cc(OC)c1OC 29315542 UTQNVLOJXBAYNY-NRFANRHFSA-N 450.535 4.048 10 1 JICF O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(Br)cc2)SC1=S 1857650285 KLRJDOWYWGNSEF-SXGWCWSVSA-N 488.388 4.133 10 1 JICF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(O)c(O)cc21 2356527810 OAIJXTDQJIUEGV-BVZALQNUSA-N 450.579 4.496 10 1 JICF COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(O)c(C)cc(C)c4C[C@@H]3c3ccccc3)CC2)c1 26168546 BKIQUFALMKIATI-GGXMVOPNSA-N 485.628 4.337 10 1 JICF COc1cc2c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)ncnc2c(OC)c1OC 27892003 GZCWZDPIMYNNPT-UHFFFAOYSA-N 493.608 4.296 10 1 JICF COC(=O)c1c(OCCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O 28568061 QROZNTBKLCEHDK-UHFFFAOYSA-N 457.482 4.479 10 1 JICF CC(=O)O[C@@H]1[C@H](CN=[N+]=[N-])O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 38142698 LWKOQMLQLISUER-YJNKXOJESA-N 462.677 4.068 10 1 JICF Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3F)cc2)c(F)c1 40412600 YIRXVKNEOCVYNQ-UHFFFAOYSA-N 452.504 4.183 10 1 JICF COC(=O)c1c([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c2ccccc2n1C 963143749 UIMMYYCPZXJBQB-AREMUKBSSA-N 499.567 4.352 10 1 JICF COc1c(-c2cc(-c3ccc(C)o3)nc(S)n2)c(O)c(CN2CCOCC2)c2occc12 1857577080 QBMRHZZSFKXEJK-UHFFFAOYSA-N 453.520 4.293 10 1 JICF O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c23)c(O)c2ccccc12)c1ccc(F)cc1 103267387 SSWFCCGOQBEUSS-UHFFFAOYSA-N 467.507 4.303 10 1 JICF CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)/N=N/c1c(O)[nH]c2cc(Br)ccc12 13570697 PZUQVEVECUQBGP-OCEACIFDSA-N 473.327 4.480 10 1 JICF CC(C)(C)c1ccc(S(=O)(=O)Nc2cc3oc4cccc(O)c4c(=O)c3c(O)c2O)cc1 1857757042 RIZSKCOIMBFADC-UHFFFAOYSA-N 455.488 4.161 10 1 JICF Cc1ccc(C)n1-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O 27108874 SDUIEKBTBONBFV-YKSBVNFPSA-N 465.974 4.282 10 1 JICF O=C(c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1 35065172 ORCIWNVQDHCJMJ-UHFFFAOYSA-N 471.391 4.425 10 1 JICF COc1ccc(N2CCN(c3[nH]nc(-n4nc(C)cc4C)c4nc5ccccc5c3-4)CC2)cc1 100863021 VIMSXYVSVRHPHG-UHFFFAOYSA-N 453.550 4.200 10 1 JICF COc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1 169325261 JGEHKAUPHMVYIJ-DQRAZIAOSA-N 496.610 4.458 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2ccc(O)c1O 587834627 SPFUZOLVSNQJDT-QVQLBTGDSA-N 454.295 4.370 10 1 JICF COc1cc2c(cc1OC)[C@]1(C(=O)[C@@H](c3ccc(O)c(O)c3)Oc3ccc(C)cc31)N(C)[C@@H](C)C2 962574165 SYPHNMRGCURASJ-RNHLDCQFSA-N 475.541 4.246 10 1 JICF Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4ccccc4[N+](=O)[O-])c3nc12 5845739 JSAWVQSGLXXPBK-UHFFFAOYSA-O 458.542 4.193 10 1 JICF COc1cc2c(cc1OC)[C@H](c1cc(F)ccc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807612 KGRXPLIGRAJMSC-RUZDIDTESA-N 474.488 4.387 10 1 JICF FC(F)Cc1cc2c(N3CC[C@]4(CCN(Cc5ccc(N6CCOCC6)cc5)C4)C3)ncnc2s1 1857745311 GNAOEQPYQYRVEA-SANMLTNESA-N 499.631 4.438 10 1 JICF CC(=CCc1cc(O)c(O)c(C=O)c1OS(=O)(=O)O)CCC=C(C)CCC[C@H](C)C(=O)O 2356496270 HHBAIXJIYFIBGE-INIZCTEOSA-N 470.540 4.198 10 1 JICF C[C@H](NC(=O)Cc1cncnc1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 209123769 SXZQFWNGSMIHQZ-CCLHPLFOSA-N 472.589 4.343 10 1 JICF CC(C)(C)OC(=O)NC1(c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CCC(=O)CC1 587233699 AAQDKDHBFSUBKC-UHFFFAOYSA-N 459.502 4.201 10 1 JICF C[C@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@H]1O 2356321688 KZBVMTUCMLZJAW-KFACBJOOSA-N 487.552 4.044 10 1 JICF CC(=O)N1CC[C@]2(CCN(c3ccc(CN(CC(C)C)S(=O)(=O)Cc4ccccc4)cc3)C2)C1 220893910 YARKPGAGXVIZNL-MHZLTWQESA-N 483.678 4.123 10 1 JICF CCc1ccc2c(c1)C(=O)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)[C@@H](c1ccc(O)c(O)c1)O2 587452601 FPCGWQCTPBZALX-PZYXKGHLSA-N 458.466 4.172 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1ccccc1)[C@H]2O 587850469 QFWDYVCYKUCAGN-XHNBVAOSSA-N 486.337 4.272 10 1 JICF O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N=Nc1c(O)[nH]c2ccccc12 617960075 QFNOBZBRBSQLJF-UHFFFAOYSA-N 479.474 4.288 10 1 JICF CC(=O)O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 3827194 LWKOQMLQLISUER-KBUPBQIOSA-N 462.677 4.068 10 1 JICF CN(C)c1ccc([C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)Nc2ccccc2N)cc1 3846613 NCPKBUHNHAOFNC-QFIPXVFZSA-N 456.546 4.319 10 1 JICF biogenic COc1ccc(C(=O)NCC(=O)/N=N/c2c(O)n(Cc3ccccc3)c3ccccc23)cc1OC 101749870 LUEGFRBDVCYEHV-ZQHSETAFSA-N 472.501 4.453 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCCC(N)=O)cccc12 26937611 CEWLBXFJVVETBI-UHFFFAOYSA-N 494.573 4.156 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Oc3cc(OCC(=O)O)cc(O)c32)N1 587832851 LEHKGIQMZHSOID-KPWVOAKYSA-N 480.330 4.096 10 1 JICF Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4cccc(F)c4)c3c2)c2ccnc(O)c21 1911571309 GZYMABIQVSWOPO-UHFFFAOYSA-N 464.522 4.460 10 1 JICF O=C(c1ccc(-c2ccco2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1 40822700 KEDKPFOGHQSRQR-UHFFFAOYSA-N 468.560 4.378 10 1 JICF CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccc[n+]([O-])c3)cc2)CCOCC1 113626600 RAMAQVUCIPMWQL-UHFFFAOYSA-N 486.977 4.073 10 1 JICF COc1cc2c3c(c1)O[C@@]1(C=C4Oc5cc(O)c(O)cc5C(c5ccccc5)=C4CC1=O)[C@@H](C2)C3=O 587450099 DDZXKNNKCGIMAG-SLQAJWMNSA-N 480.472 4.344 10 1 JICF CN(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c2nsnc12 963412714 FNRFHAYEEDOZMI-OFVILXPXSA-N 497.580 4.480 10 1 JICF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@H]3c3cccc(C=O)c3O)nc(Cl)nc21 963916510 TUBPYLPWWRTVRL-FQEVSTJZSA-N 463.925 4.436 10 1 JICF O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(CO)c2)C[C@@H]1c1ccccc1O 71331979 WJVURUQSUUCLDV-OAQYLSRUSA-N 456.527 4.395 10 1 JICF O=C(O)CCCCCN1C(=O)[C@H]([C@H]2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S 101098734 SNAJDYQXEQRHSJ-SFTDATJTSA-N 486.590 4.330 10 1 JICF CSCC[C@@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@@H]1c1ccccc1SC 117850272 SXQHCTVKKRKZEF-NHCUHLMSSA-N 472.680 4.275 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)ccc(O)c12 587834531 SCFXWJZGWVOAGM-BSNNYGBQSA-N 454.295 4.370 10 1 JICF CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 586948182 FSKVXARZTCZWAA-UHFFFAOYSA-N 450.236 4.088 10 1 JICF O=C1c2cc(O)ccc2-c2c1c1ccc(O)cc1c(=O)n2-c1ccc(OCCN2CCCCC2)cc1 653834965 LCURDXFIGFCBEV-UHFFFAOYSA-N 482.536 4.478 10 1 JICF O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCCCNS(=O)(=O)c1ccccc1 84688354 VBLNRHDPJPQDAW-UHFFFAOYSA-N 472.566 4.362 10 1 JICF O=C1c2ccccc2C(=O)c2c1ccc1nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c21 587270505 KZXVVPYOBYTGMA-UHFFFAOYSA-N 480.480 4.266 10 1 JICF O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(I)c2)SC1=S 70462949 LVIHGYFBERQRGK-CNYBTUBUSA-N 495.363 4.188 10 1 JICF CC(=O)NCCn1c(-c2ccc(N3CCCC3)cc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184947 OAMFLJAYIMCMCA-UHFFFAOYSA-N 490.011 4.495 10 1 JICF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(O)c(O)c21 587607885 IQUNKCBWTVYQLU-AMGIVPHBSA-N 452.418 4.253 10 1 JICF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)ccc(O)c12 587830496 CRFZNFPYDKZGBD-RULNZOCKSA-N 454.295 4.370 10 1 JICF COc1ccc(N2CCN(CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)cc1 28767906 NSSRPQDUVUJSBX-UHFFFAOYSA-N 498.421 4.172 10 1 JICF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c(O)cc(O)c(O)c21 587357594 UQWGBVBBSZXIFS-QDPGVEIFSA-N 484.435 4.495 10 1 JICF CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCCCF 473115295 RIVQPKCAZZLOCS-UHFFFAOYSA-N 454.933 4.374 10 1 JICF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586937962 SKPIMAGFLVYDRC-HXUWFJFHSA-N 491.594 4.111 10 1 JICF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c1ccc(O)c2O 587608824 MJARAZLYNKSVMZ-CUNXSJBXSA-N 452.418 4.253 10 1 JICF CC(=O)O[C@@H]1c2c3c(c(O)c4c2[C@@H](Cc2c(O)cc(C)cc2-4)O[C@@H]1C)C(=O)c1cccc(O)c1C3=O 2356323082 HTMHRMTVLWOVAR-ZVAKJRDMSA-N 486.476 4.174 10 1 JICF COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccccc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC 13473837 SRRGVKHTGMGNTM-LVEBQJTPSA-N 477.513 4.212 10 1 JICF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1ccc(N2CCOCC2)cc1O 961782381 XYVHIXVHNQKNCD-VWLOTQADSA-N 465.594 4.470 10 1 JICF COc1ccc2c(c1OC)[C@@H](c1cc(C=O)cc(C)c1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777844 QRLSLYKTIHIZCJ-RUZDIDTESA-N 498.535 4.369 10 1 JICF CC(=O)Nc1ccc2nc3ccc(NC(C)=O)cc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1 26845086 PKLXEIOYAYATHR-UHFFFAOYSA-N 477.546 4.420 10 1 JICF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCc1ccc(N)cc1 792232 HSHLPNSGQBOJQS-GJYBCHMGSA-N 463.622 4.335 10 1 JICF CN(C)c1ccc([C@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23Cc2ccccc2C3=O)cc1 299814762 BYVRPSSCYCCQCX-UFHPHHKVSA-N 450.538 4.025 10 1 JICF CC(C)COc1cc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c2cc1Br 586948835 LRZZQFSODZZATI-UHFFFAOYSA-N 454.346 4.104 10 1 JICF CC(=O)O[C@@H]1[C@H](CN=[N+]=[N-])O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 27879364 LWKOQMLQLISUER-GBJTYRQASA-N 462.677 4.068 10 1 JICF COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)nc2)cc1 38515417 DSTYIYJVFNISRX-UHFFFAOYSA-N 472.950 4.181 10 1 JICF CN1CCN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c(onc24)-c2ccccc2C3=O)CC1 3741841 FOLSZIQGIKODGZ-UHFFFAOYSA-N 468.513 4.306 10 1 JICF C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N=[N+]=[N-] 207182152 MJPYWISFUHSOCG-LSWYUMSHSA-N 482.470 4.276 10 1 JICF Cc1onc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079613 LONQCOWFJDABFV-UHFFFAOYSA-N 488.847 4.108 10 1 JICF C[C@H]1CN(Cc2ccc(N3CCC[C@H]3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@@H](C)N1 40394993 HAVGWTMIBHZYEA-TYPXCFOJSA-N 493.671 4.080 10 1 JICF O=C1c2ccccc2C(=O)c2c(NCCN3CCCCC3)ccc(NCCN3CCCCC3)c21 5385119 ZZAQXEOJBZCBDH-UHFFFAOYSA-N 460.622 4.258 10 1 JICF NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 15937465 FTKBPJRLKMTGBE-HSZRJFAPSA-N 474.561 4.404 10 3 JICF CN1CCN(CCCOc2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cc2)CC1 28643579 QWYGPEJFVZAZNB-UHFFFAOYSA-N 480.568 4.022 10 1 JICF CC(=O)NCCCC(=O)N[C@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149644435 DFVGDRFXIMHEGB-HXUWFJFHSA-N 463.622 4.043 10 1 JICF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2ccc(O)cc2O[C@H]1c1ccc(O)c(O)c1 587478749 IDFSRWVRYDEREV-UIOOFZCWSA-N 462.454 4.182 10 1 JICF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1ccc(N2CCOCC2)cc1O 961782371 XYVHIXVHNQKNCD-RUZDIDTESA-N 465.594 4.470 10 1 JICF O=c1oc(C=Cc2ccc(O)c(O)c2)cc2c1[C@H]([C@@H]1C=C(O)C=C(O)O1)[C@H](c1ccc(O)c(O)c1)O2 2356735565 JQEUPAVSWLERQG-OPHFCASCSA-N 492.436 4.090 10 1 JICF COc1ccc(N2CCN(C(=O)c3ccc(N4C(=O)N[C@@H]5C[C@]4(C)Oc4ccccc45)cc3)CC2)cc1 101415832 VTSTYWHECDLJQV-IRPSRAIASA-N 498.583 4.427 10 1 JICF COc1c(O)c(O)cc([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)cc4)C[C@@H]3O2)c1Cc1cnc[cH-]1 85596374 BPFLNQNTELQGKB-VIVBZGOZSA-N 464.538 4.292 10 1 JICF biogenic,in-vitro C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(O)cc2)(c2ccc(O)c(O)c2O)N1 587822219 LZNPUGQULSFSBJ-RKFFSXRUSA-N 460.299 4.237 10 1 JICF COc1ccc(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c2cc(-c3ccc(O)c(O)c3)oc12 1772583771 JKNZTBRLNMVGRL-OJWOGGGRSA-N 489.480 4.051 10 1 JICF Cc1cc(C)cc(NC(=S)/N=N\c2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 8690916 NOUPIECGVFNXEQ-IZHYLOQSSA-N 487.607 4.002 10 1 JICF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1cc(Br)ccc1O)N(C)[C@@H](C)C2 962632184 OVOQXLBCTVFLLI-WHEQGISXSA-N 464.356 4.157 10 1 JICF NS(=O)(=O)c1ccc(/N=N/Cc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 169690287 BGVUPGJHBJRJLA-OCOZRVBESA-N 462.491 4.379 10 1 JICF C[C@]1(c2c(O)ccc3ccc(=O)oc23)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177559 DBJGQBMLOACUAM-YUNKPMOVSA-N 453.800 4.033 10 1 JICF COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 29314529 YAGRMRDDBJZSND-OAQYLSRUSA-N 480.517 4.374 10 1 JICF O=C1c2ccccc2C(=O)C12[C@@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 64560336 LXKFWXWAYFXKHO-BERHBOFZSA-N 452.535 4.072 10 1 JICF COC(=O)c1c(O)ccc2c1c1c(n2CCc2ccc(OC)c(OC)c2)C(=O)c2ccccc2C1=O 1663326 YNXPMAAZIUXWQM-UHFFFAOYSA-N 485.492 4.169 10 1 JICF CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)/N=N\c1c(O)[nH]c2cc(Br)ccc12 102455163 PZUQVEVECUQBGP-QPLCGJKRSA-N 473.327 4.480 10 1 JICF CC(C)c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[n+]1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 8462562 GQOQQDINYJTQDY-LKWCPCFXSA-O 457.497 4.095 10 1 JICF COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3nc2c1 26844450 HOTOYJJDEAAFSH-UHFFFAOYSA-N 450.520 4.470 10 1 JICF O[C@@H]1C[C@@H](C(c2ccc(F)cc2)c2ccc(F)cc2)OC[C@H]1NCc1ccc2c(c1)CCO2 221180896 BSUTYFIOYWGZAN-MZKUHISZSA-N 451.513 4.340 10 1 JICF Cc1ccc(C)n1-c1cc(C(=O)N2CCC[C@H](c3ccc(CC(=O)O)cc3)C2)ccc1C(=O)O 221053919 JVESFSFZJCGKNV-QFIPXVFZSA-N 460.530 4.439 10 1 JICF Cc1ccn2nc(C)c(C(=O)NCc3ccc(N4CCN(c5ccc(F)cc5)CC4)cc3)c2c1 473137622 YIUQAZFHIQWXJU-UHFFFAOYSA-N 457.553 4.347 10 1 JICF CC(=O)c1ccc2c(c1)[C@@](C)(c1cc(F)cc([N+](=O)[O-])c1O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637726 YBJBZKLTQVYIQR-CYFREDJKSA-N 488.468 4.152 10 1 JICF COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](N(C)Cc1ccccc1O)CC2 14712625 LRKICIBMVROIRW-HXUWFJFHSA-N 463.530 4.270 10 1 JICF biogenic Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 587244755 LLYRZXQCKRPZME-UHFFFAOYSA-N 462.465 4.478 10 1 JICF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587267440 YTVZRJDTXKPZPE-XUSGNXJCSA-N 464.438 4.288 10 1 JICF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2c(O)ccc(O)c2Br)N1 962926761 MLVCUUSZOCLWJY-KKSFZXQISA-N 472.291 4.047 10 1 JICF CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc([N+](=O)[O-])c1O 28564674 ZHKABAYFUSLWOS-ILBGXUMGSA-N 463.578 4.390 10 1 JICF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 586937960 SKPIMAGFLVYDRC-FQEVSTJZSA-N 491.594 4.111 10 1 JICF Cc1c(S(=O)(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 3814547 KTMKEINUHDKOBD-UHFFFAOYSA-N 461.458 4.289 10 1 JICF O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1cccs1 13680740 AMDNKPSEVFAXTQ-XFFZJAGNSA-N 451.403 4.150 10 1 JICF COc1cc([C@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OC)c1O 2356660464 MMZMXICRPAVWRL-DXPJPUQTSA-N 477.513 4.024 10 1 JICF Oc1cc(O)c2c(c1)[C@@H]1[C@@H](c3ccc(O)c(O)c3)c3c(O)cc(O)cc3[C@@H]1[C@@H]2c1ccc(O)c(O)c1 14636238 OUDYWAFAPCRIEI-WKWYISCVSA-N 486.476 4.490 10 1 JICF biogenic C[C@H]1CN(c2ncccc2-c2ccc3c4[nH]ncc4c(=O)n(CC(F)(F)F)c3c2)C[C@H](C)O1 220063166 LINPAIOQCPVSSO-KBPBESRZSA-N 457.456 4.116 10 1 JICF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c1ccc(O)c2O 587608825 MJARAZLYNKSVMZ-WXVAWEFUSA-N 452.418 4.253 10 1 JICF Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3nnc(C)o3)cc2)cn1 166310647 YXORAJUDVUOFMW-UHFFFAOYSA-N 468.922 4.434 10 1 JICF O=C1c2ccccc2-c2c1c1ccc(I)cc1c(=O)n2CCCn1ccnc1 473165335 BEKNICLTBJPRSU-UHFFFAOYSA-N 481.293 4.104 10 1 JICF C[C@@H]1CO[C@](C)(Cc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)O1 653669546 VPEUFXPHHKLCRR-GYCJOSAFSA-N 486.977 4.461 10 1 JICF CCCS(=O)(=O)CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C 1857566204 NSUQCTXUTVGIQK-UHFFFAOYSA-N 463.596 4.363 10 1 JICF CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@H](CO)[C@@H]1O2 95901921 MRJCPWMBHXTRFB-SYBYNBCQSA-N 488.584 4.246 10 1 JICF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(I)c2)SC1=S 70462950 LVIHGYFBERQRGK-DFSFMLJYSA-N 495.363 4.188 10 1 JICF O=C(NCCCNCc1cc(Cl)cc(I)c1O)Nc1ccsc1 98208147 UJOHHPWMXXTHSR-UHFFFAOYSA-N 465.744 4.013 10 1 JICF in-vitro CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCCC2)c(O)c(N2CCCC2)c1 40564096 RVHAKOBZDZPVQP-UHFFFAOYSA-N 461.566 4.182 10 1 JICF COc1cc(N)c(I)cc1-c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587179438 XGNOHRCTSXKZBU-UHFFFAOYSA-N 495.276 4.201 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)cc(O)c(O)c12 587834006 QBWKSMDAPOEFEW-WYVULQQZSA-N 470.294 4.076 10 1 JICF CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12 27724975 LCPLWVIFJOJRCA-UHFFFAOYSA-N 451.508 4.477 10 1 JICF Cc1c(O)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)nc1[C@H](C)c1c(F)cccc1F 653732496 GZIMIFNFWCNLJH-QGZVFWFLSA-N 467.564 4.309 10 1 JICF COc1ccc(N2CCN(C(=O)c3cc4c(-c5cccc(OC)c5)nn(C)c4s3)CC2)cc1 4057315 AFVNMKPJTBIDTM-UHFFFAOYSA-N 462.575 4.281 10 3 JICF Cn1cc2c(n1)CCc1c-2c2c(c3c4cc([C@H]5CCCCO5)ccc4n(CCCO)c13)CNC2=O 49036581 PMUHQDLLPQQYNK-HSZRJFAPSA-N 470.573 4.161 10 1 JICF Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1/C=C1\SC(=S)N(CC(=O)O)C1=O 95581258 BYJDDVQGEWQSDO-PDGQHHTCSA-N 451.529 4.259 10 1 JICF O=C(O)c1cc(C(=O)O)cc(-c2ccc(C[C@@H]3SC(=S)N(c4ccc5c(c4)OCO5)C3=O)o2)c1 169701114 TWGQEYFAYVADIL-IBGZPJMESA-N 497.506 4.048 10 1 JICF Cc1ccc(Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccc(Cl)cc32)cc1 1857770002 XWRTXZUNNDTTDP-MFOYZWKCSA-N 457.964 4.332 10 1 JICF CN(C)CCn1nc2c3c(c(NCCc4c[nH]c5ccccc45)ccc31)C(=O)c1ccncc1-2 95590278 ICGPRGONRITUEQ-UHFFFAOYSA-N 450.546 4.340 10 1 JICF CN(C)c1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 95599041 VYGASUNDANZNMF-KYYACDKCSA-N 472.585 4.121 10 1 JICF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N)ccc(O)c12 587745005 IVLZGWRRFMOADX-QVQLBTGDSA-N 453.311 4.247 10 1 JICF COc1cc(CC[C@@H](O)[C@H](Cc2ccccc2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O 2356531518 BQSPTPAHEVWFSC-FCHUYYIVSA-N 480.557 4.175 10 1 JICF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95600027 QSGCCBXTIZPHMD-OBWXTZQISA-N 494.463 4.412 10 1 JICF Cc1nn(-c2ccccc2)c(O)c1[C@H](c1ccc(O)c(O)c1)c1c(C)n(C)n(-c2ccccc2)c1=O 101031840 ZYZAJJZRSJAKQM-SANMLTNESA-N 482.540 4.276 10 1 JICF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1c(F)ccc([N+](=O)[O-])c1O 963915107 LBIKWMHQZVUCQU-VLIAUNLRSA-N 460.458 4.474 10 1 JICF Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 95589051 QHWLRGSKZMWYAD-UHFFFAOYSA-N 476.526 4.153 10 1 JICF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccc(N)cc1 114100661 FUQZYRATTYSECO-GOSISDBHSA-N 460.018 4.494 10 1 JICF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(O)cc1)c1ccc(O)c(O)c1O 587610037 PFRDRPIQKGKANI-HFZDXXHNSA-N 458.422 4.120 10 1 JICF CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cc[nH]n3)cc2F)CCOCC1 653666169 SYPVLEFCVYUKGH-UHFFFAOYSA-N 477.945 4.302 10 1 JICF COc1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1 473154374 GRIQSZFMJIFQQJ-UHFFFAOYSA-N 498.582 4.459 10 1 JICF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2ccc(O)c1O 587835175 VNSAJYMNDZCKOZ-RULNZOCKSA-N 454.295 4.370 10 1 JICF CN(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1Br 962691410 CNWDSTWYHOIKSB-RDJZCZTQSA-N 461.253 4.361 10 1 JICF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N(C)C)cccc12 26850514 FHPVVJBIQKPSNM-UHFFFAOYSA-N 464.547 4.214 10 1 JICF CN(CCc1ccccc1)C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12 45284950 BYJYBGAWEJWAIH-UHFFFAOYSA-N 487.006 4.460 10 1 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1cc(C)c(-c2cccc(C)n2)s1 95598593 VUCLBDACTSWHSX-HDICACEKSA-N 486.663 4.423 10 1 JICF CC(C)(C)OC(=O)N1[C@@H](c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c2scnc2C[C@@H]1C(=O)O 963151695 YCYHHQATXBQZGV-MOPGFXCFSA-N 488.566 4.377 10 1 JICF COc1cc([C@H](CCc2ccccc2)CC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O 85626210 CULHAUWFQMTFBI-FYYLOGMGSA-N 494.584 4.364 10 1 JICF biogenic,in-vitro CN(C)c1ccc(CNC(=O)c2cnc(N3CCN(Cc4cccc(C(F)(F)F)c4)C3=O)o2)cc1 206019855 DUJFCLGDTCPXKW-UHFFFAOYSA-N 487.482 4.132 10 3 JICF COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 29124881 WXNOJNUQZJHCDX-KDURUIRLSA-N 467.591 4.475 10 1 JICF