smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1O 1473644 QLYKQFVGAXSKPX-DNTJNYDQSA-N 425.297 4.146 30 40 IIEB CCOc1cc(C(=O)/C=C2\NCCc3cc4c(cc32)OCCCO4)ccc1OC(F)F 8972302 HYMQLZAUEHSNKH-LGMDPLHJSA-N 431.435 4.218 30 40 IIEB C[C@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1cccc(C#N)c1 9703031 COJZHKGSCVGNLY-KRWDZBQOSA-N 427.460 4.019 30 40 IIEB COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3cccc(Cl)c3)CC2)o1 12418774 DYZVOSLPHUXMMM-MDZDMXLPSA-N 448.910 4.341 30 40 IIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 18122820 GCELAFDVAXLMCB-UHFFFAOYSA-N 426.879 4.001 30 40 IIEB CCCCc1nc(N2CCN(C(=O)c3cccs3)CC2)c(C#N)c2c1COC(C)(C)C2 95475523 UCSFBKQYVBRFJX-UHFFFAOYSA-N 438.597 4.171 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1 409130678 UDATYEMDLBDYNI-QFIPXVFZSA-N 449.503 4.129 30 40 IIEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 2069365 LIUFQKAWELDAKJ-HXUWFJFHSA-N 429.513 4.024 30 40 IIEB O=C1C[C@@H](c2ccc(Cl)cc2)n2nc(/N=C(\O)COc3ccc(Cl)cc3)nc2N1 2400248 IDVHDWCMDUDJFE-HNNXBMFYSA-N 432.267 4.184 30 40 IIEB C=CCn1c(SCCC(=O)Nc2nccs2)nc2sc3c(c2c1=O)CCCC3 3252699 BPBMICQLJYFMOJ-UHFFFAOYSA-N 432.596 4.100 30 40 IIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O 8788913 CYWICJWKZPXJSA-PQWRYPMOSA-N 430.541 4.112 30 40 IIEB biogenic,in-vitro C[C@@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)NC1(C#N)CCCCC1 12906406 VDSIFAFXNONEAL-MRXNPFEDSA-N 430.570 4.282 30 40 IIEB COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OCC#N)S2)cc1 15931917 ZUTZJAXEEJGVMK-BOPFTXTBSA-N 444.310 4.252 30 40 IIEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2ccccn2)C1 19015878 YTEQPBAPSFCRKD-MHZLTWQESA-N 426.564 4.271 30 40 IIEB C=CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19707171 VJMSTTVVGMPNNY-UHFFFAOYSA-N 428.583 4.206 30 40 IIEB C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)Nc4ncc(C)s4)c3)c(=O)c2c1 20719032 CJDISKXBIOJVOK-UHFFFAOYSA-N 432.505 4.276 30 40 IIEB Cc1c(C#N)c(NC(=O)CN(Cc2ccc(O)cc2)C2CC2)n(Cc2ccccc2)c1C 40119636 VFVJPYUIMPKLPJ-UHFFFAOYSA-N 428.536 4.334 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)s1 102615865 QXIKXMKNIFTGNI-MRPLLJTBSA-N 447.925 4.441 30 40 IIEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409249274 NBWSXIOTOPIFTK-LICLKQGHSA-N 443.297 4.115 30 40 IIEB N#Cc1ccc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 3296425 XVJDWLAHLQYBTR-OAQYLSRUSA-N 429.501 4.186 30 40 IIEB C=CCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 8835978 VJEAQULOHNOOEV-UHFFFAOYSA-N 433.320 4.492 30 40 IIEB O=C1/C(=C/c2ccco2)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 9420260 HRCCCAZTQATXIH-ZDLGFXPLSA-N 447.262 4.426 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)ccc1O 9459429 CBLIOMVPXHALBY-OAQYLSRUSA-N 446.415 4.092 30 40 IIEB N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 12418378 MHNXEAILHMMFNN-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 16732429 IGIGQNBCJLEKIC-GMAHTHKFSA-N 433.504 4.317 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)C)cc1 20375118 LHSBKAWEWBEMRE-JOCHJYFZSA-N 427.541 4.267 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCc2cccnc2)cc1 32829408 BJJYQIFAGNRANJ-QFIPXVFZSA-N 443.532 4.026 30 40 IIEB CCCCCCCC[S@@](=O)[C@H]1CS(=O)(=O)C[C@@H]1[S@@](=O)CCCCCCCC 100683680 GJEMEMLEWOKQCH-WJQBNGMASA-N 440.737 4.370 30 40 IIEB N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 101027014 QXPVJWINYAUBGO-JYQDVKMNSA-N 434.499 4.092 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 101313424 FQWBYJNUMQTGMI-ZHHPLPSFSA-N 444.462 4.407 30 40 IIEB COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 102895199 GHXUIHSOCWJJEG-JBCNATCCSA-N 430.416 4.364 30 40 IIEB COc1ccc(/C=C/C(=O)c2ccccc2)cc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104085040 FLXGHFQBYWTLAK-NUACWBKLSA-N 440.543 4.372 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 408624774 UJETXXYWWMQIHB-UHFFFAOYSA-N 440.496 4.225 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F 409293136 JFDRFLMKBRMTDU-UHFFFAOYSA-N 443.320 4.479 30 40 IIEB C=CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S 2200386 BSUORMKARKHGGO-SSZFMOIBSA-N 437.571 4.233 30 40 IIEB CCc1cc(SCC(=O)Nc2ccc3c(c2)OCO3)n2c(nc3ccccc32)c1C#N 8825223 UTHSQPINUCSGAW-UHFFFAOYSA-N 430.489 4.381 30 40 IIEB CN(C(=O)COC(=O)CCCSc1nc2ccccc2s1)C1(C#N)CCCCC1 9179520 ADDJDESBKLCCQX-UHFFFAOYSA-N 431.583 4.397 30 40 IIEB CCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O 9272216 WQJSKPSPXDJVHT-OJIBODITSA-N 426.498 4.238 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1 9289945 FMSCDAUBUUOJRF-ZDUSSCGKSA-N 445.570 4.033 30 40 IIEB O=C(CO/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)NC1CC1 9585415 IVVFLMFEJJQQRB-JVWAILMASA-N 430.504 4.474 30 40 IIEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C3/CCCC[C@@H]3C)c([N+](=O)[O-])c2)cc1 12573432 XQJPKWWCJDLHFB-DLFJBECYSA-N 432.502 4.382 30 40 IIEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(C(=O)OC)cc3)c(C)c12 12893081 MBDIQJZDFSCJIT-UHFFFAOYSA-N 435.476 4.333 30 40 IIEB biogenic COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)cc2)cc1OC 18196987 ALVPKSOFHAUAEJ-QRQCRPRQSA-N 436.899 4.364 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19015589 MQSYKYPXKAIYCX-DEOSSOPVSA-N 425.532 4.078 30 40 IIEB CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)ccc1Cl 22365139 LAJAUZFQGUWTAE-UHFFFAOYSA-N 426.325 4.194 30 40 IIEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 35656743 LDHSPDMOADVTOJ-FFXWWKDOSA-N 426.494 4.416 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1 408870203 VUMXMPIMJUUTLZ-ZDLGFXPLSA-N 446.912 4.182 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(CC)cccc3CC)nnc12 3361407 BQWLVUIROPMTFZ-UHFFFAOYSA-N 447.564 4.086 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)s1 9109990 ACECJRWMLAFBEY-CYBMUJFWSA-N 433.511 4.244 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 9177330 AZXVHGLYSPMUHG-QFIPXVFZSA-N 449.507 4.240 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 9334234 UZLJKSHYNQUJPG-QHCPKHFHSA-N 443.503 4.117 30 40 IIEB C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2scc(C3CC3)c2c1=O 9439683 GTBKIFNBYBADLX-UHFFFAOYSA-N 426.519 4.225 30 40 IIEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2sccc2C)C3=O)cc1 9476880 WLTVGFXWHJDKIK-UNOMPAQXSA-N 428.487 4.449 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(OC)c1 13722986 QSAGYMYQSZDDMU-JOCHJYFZSA-N 448.450 4.016 30 40 IIEB CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccccc2)cc1 13756976 IBMKAAKWKAOBCL-SDLXJUDFSA-N 443.598 4.448 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1cccc(Oc2ccccc2)c1 102543263 LNBZYIPFHAYPGH-HOGKFDNTSA-N 433.460 4.448 30 40 IIEB C[C@@H](NC(=O)c1ccc(C(=O)N[C@H](C)c2cccc(C#N)c2)s1)c1cccc(C#N)c1 610366692 RHRNMKIDQQVSAQ-HZPDHXFCSA-N 428.517 4.473 30 40 IIEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)cc1O 1081801532 KRAVWFWQIXPZIU-QQZPLFJDSA-N 444.439 4.467 30 40 IIEB Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 2415313 ATBPTQPBQDHFQG-CVKSISIWSA-N 441.516 4.190 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8895044 KEADLHBPJPUPTI-JOCHJYFZSA-N 446.459 4.339 30 40 IIEB COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C1=O)OCO2 9262976 LGVFZNPAUPYVNH-AHJCRPOCSA-N 438.505 4.207 30 40 IIEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)c1 9420511 DBIWBIMQELBWOF-NYAPKIOYSA-N 446.411 4.268 30 40 IIEB C=CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nnc1C1CCCCC1 9457572 SHQIUXWSEPNART-UHFFFAOYSA-N 444.601 4.280 30 40 IIEB CCOc1cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCC(=O)O 16688969 WUZZHBRNZLLECX-YVLHZVERSA-N 432.885 4.094 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 20229898 XLBMAYIYNSFAOX-JOCHJYFZSA-N 436.552 4.133 30 40 IIEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c(OC)c1 23153749 HEYHVICZLKZLHL-UHFFFAOYSA-N 433.533 4.448 30 40 IIEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 33834327 QIWZBLACHHEIOT-YNXJIDDESA-N 445.943 4.295 30 40 IIEB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3cccc(C#N)c3)c(=O)c12 67260388 SIQIYAKZSJWIBA-UHFFFAOYSA-N 431.502 4.465 30 40 IIEB C#CCN1CCCC[C@@H]1C(=O)Nc1ncc(Cc2ccc(C#N)cc2C(F)(F)F)s1 72318941 TTYSKJMFVBRIEN-GOSISDBHSA-N 432.471 4.051 30 40 IIEB C=CCOC(=O)c1cc(I)c(OCc2cccnc2)c(OCC)c1 226321469 CNGDMQHAPKYTOW-UHFFFAOYSA-N 439.249 4.007 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1 408819771 RTKGLHSDQHUBJG-UNOMPAQXSA-N 439.489 4.367 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 409149009 VSSQSMODFFKGLM-GZTJUZNOSA-N 443.297 4.115 30 40 IIEB CCOc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c1O 409232094 NAQMSSOEGTYYIY-FYQLEFRXSA-N 443.481 4.332 30 40 IIEB N#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 409378536 PTWQCSQQUCNOHI-GXDHUFHOSA-N 439.258 4.138 30 40 IIEB CCOc1cc2c(cc1CNC(=O)CSc1nc(C)c(C)c(C)c1C#N)O[C@@H](C)C2 7097477 WYBTVANWZIFLHK-ZDUSSCGKSA-N 425.554 4.009 30 40 IIEB C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(N2C(=O)c3ccccc3C2=O)cc1 8721569 JXZKJKGAKHYRFN-AFUMVMLFSA-N 425.404 4.103 30 40 IIEB C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 8816297 KSODQUROUYWIHA-GZTJUZNOSA-N 445.700 4.207 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8837240 ZIGPAAMHBFOVFT-HSZRJFAPSA-N 444.487 4.267 30 40 IIEB C=CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 8845430 VKPGLGJXIRYPSS-VWLOTQADSA-N 438.487 4.488 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC 8877053 JOMAEHBZUXNYRX-ZBOFJIRNSA-N 448.556 4.159 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1 9244216 DJXMLLCVYPXUHY-QFIPXVFZSA-N 439.508 4.186 30 40 IIEB C=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nc2sc(C)c(C)c2c1=O 13138120 FYAAUHRVIGGBDE-CQSZACIVSA-N 427.595 4.273 30 40 IIEB C=CCn1c(SCCn2c(=O)oc3ccccc32)nc2sc3c(c2c1=O)CCCC3 26022630 KUWDZIKNNYQVKP-UHFFFAOYSA-N 439.562 4.223 30 40 IIEB COc1ccccc1O[C@@H]1C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]1c1cccc(C#N)c1 40157689 NHFNFBMTFRNHAG-RPBOFIJWSA-N 427.504 4.164 30 40 IIEB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1nc2n(c1C#N)CCS2 84028840 ZMIMQYVQHMKWOH-UHFFFAOYSA-N 440.326 4.246 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)=O 409288764 JDRLEHIJKMDDCD-UHFFFAOYSA-N 448.704 4.182 30 40 IIEB C#CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1 1531268622 OLCVQEVXMBJEIM-BUVRLJJBSA-N 438.325 4.396 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 1019486 VHFFXISNWBRURH-JOCHJYFZSA-N 433.460 4.384 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)cc1 9714913 GUKDCEMHKAWUME-UHFFFAOYSA-N 437.546 4.470 30 40 IIEB C=CCn1c(SCC(=O)N(CC)c2nc3ccccc3s2)nc2ccsc2c1=O 12641318 ORMWBUUXBWWRMH-UHFFFAOYSA-N 442.591 4.399 30 40 IIEB CCOc1cc(/C=N\NC(=N)N)cc(Br)c1OCc1cccc2ccccc12 33362285 DDPOZCJSIIBPRU-ROTLSHHCSA-N 441.329 4.397 30 40 IIEB O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 96793112 ZUVOTKSZXLTFMO-ATQVCJDUSA-N 425.466 4.083 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)s1 102656135 YASYMYDOHDHLKU-DPEHCCBOSA-N 427.482 4.025 30 40 IIEB N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 222701264 UVJNMJGYFHXJAD-UHFFFAOYSA-N 441.896 4.030 30 40 IIEB COc1cccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)c1 408751994 DLRMHMOQTJAMJI-OVCLIPMQSA-N 434.271 4.258 30 40 IIEB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C#N)cc4)c3C)C2=O)c1 408897278 ISKVPKPOIAESJB-YDZHTSKRSA-N 438.487 4.249 30 40 IIEB COCCCN1C(=O)/C(=C\c2ccccc2N2CCOCC2)S/C1=N\c1ccccc1 408930918 DTLPQLSGNQKGCR-KEOPVFRESA-N 437.565 4.164 30 40 IIEB N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1 852480 UUCYLWPWQBLELC-UHFFFAOYSA-N 445.298 4.014 30 40 IIEB Fc1c(F)c(-c2c(F)c(F)c(OC[C@@H]3CO3)c(F)c2F)c(F)c(F)c1OC[C@@H]1CO1 1568923 DQAMAHVRCZKTIO-WDSKDSINSA-N 442.258 4.022 30 40 IIEB CC(=O)c1ccc(NC(=O)CSc2nc(N3CCCC3)c3c(c2C#N)CCCC3)cc1 13592654 CBPUCWOZHOXNIS-UHFFFAOYSA-N 434.565 4.366 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(OCC)cc1 14133291 AEGDVTRMZSMXPH-UHFFFAOYSA-N 438.553 4.481 30 40 IIEB COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)ccc1OCc1ccc(C(C)(C)C)cc1 97942980 RYRMBIASTLZITP-RIYZIHGNSA-N 437.492 4.192 30 40 IIEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)s1 102369066 GRRMPWRNJGLDNI-LFVOPCPISA-N 435.505 4.260 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 104004203 RNWYSBXRUAHDAY-XTNNDJGYSA-N 435.520 4.202 30 40 IIEB COc1ccc(/C=C\C(=O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1 111357661 WKEFCGWXBSXUOD-FLIBITNWSA-N 425.481 4.295 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 220736406 UGIBOJHOZDLYSD-FQEVSTJZSA-N 436.961 4.397 30 40 IIEB Cc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1 2100219 WWRRANZAOUJFAI-GETMPGKLSA-N 448.526 4.195 30 40 IIEB biogenic Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2265560 NBAFTJUGCZDECY-UXHLAJHPSA-N 448.530 4.412 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 3628337 LQEVKOQELQIURV-OAQYLSRUSA-N 433.504 4.366 30 40 IIEB COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1OC 6905879 SUYOROGSJZANPZ-OAQYLSRUSA-N 447.491 4.168 30 40 IIEB Cc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)c(C)n(/N=C\c3ccc(F)cc3)c2=O)cc1 8733624 NCMBSLBFUATDTG-VYYCAZPPSA-N 429.455 4.129 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(F)cc3s2)cc1 11852357 QRKGMAPRTJYFJU-UHFFFAOYSA-N 431.514 4.050 30 40 IIEB Cc1ccc(-c2csc3ncn(CC(=O)N(C)C4(C#N)CCCCC4)c(=O)c23)s1 14166550 YIIITDMPBAZXBY-UHFFFAOYSA-N 426.567 4.180 30 40 IIEB COc1cc([N+](=O)[O-])cc(/C=N/CCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O 19635446 NCYJYCOUTUHPBL-LSHDLFTRSA-N 442.350 4.157 30 40 IIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc2c(cc1Br)OCCO2 20009377 OSCURBWJRNDADU-UHFFFAOYSA-N 428.242 4.036 30 40 IIEB C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O 27020828 KQVACBOHSWFYCH-AQTBWJFISA-N 448.573 4.002 30 40 IIEB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCSCc2ccccc2C#N)cc1 32741067 MNRJSBDJNBWZOC-UHFFFAOYSA-N 437.594 4.227 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102866313 OVCAQBOFBCUIPB-HOGKFDNTSA-N 448.475 4.012 30 40 IIEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1OC 408568075 HOBGSTTWNJRLMX-MRXNPFEDSA-N 429.270 4.360 30 40 IIEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Cl 408573136 SQFBOCUTPJNIFR-IBGZPJMESA-N 428.901 4.351 30 40 IIEB C#CCOc1cc(Br)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC 408591340 JSYCRLJPQGDKRK-CIAFOILYSA-N 433.258 4.319 30 40 IIEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nccs1 1107616 AKTWZHPFDYSZPU-UHFFFAOYSA-N 429.571 4.354 30 40 IIEB C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC 2140649 HRLSSWVGYWKSHO-UHFFFAOYSA-N 425.241 4.453 30 40 IIEB CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1 3190520 HKJWKWJZMPINAA-QDBPJBAASA-N 437.495 4.225 30 40 IIEB biogenic N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 3377417 PXTIFCCRLFEQJW-UHFFFAOYSA-N 444.491 4.186 30 40 IIEB C[C@@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCO2 3663769 SWIHEQFPTJTPFX-HPTBBYBNSA-N 430.420 4.098 30 40 IIEB C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Br)ccc21 8920465 KTSAJZMBEXMEOC-HSZRJFAPSA-N 440.337 4.321 30 40 IIEB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 9948470 UHUQLRHFKUUKBH-YBFXNURJSA-N 439.899 4.492 30 40 IIEB CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCCCC1 26120053 XCDFHWJSGHVVPL-UHFFFAOYSA-N 443.594 4.292 30 40 IIEB N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1)OCO3 35292158 QAQHLTHKTLJSHN-UHFFFAOYSA-N 449.898 4.233 30 40 IIEB C#CCN(Cc1ccc(F)cc1)C(=O)NCC1(c2cc(Cl)ccc2OC)CCOCC1 62501988 MFPFFQXBVXHRAL-UHFFFAOYSA-N 444.934 4.381 30 40 IIEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC 208786270 MSINWVBXOVMPEM-GZTJUZNOSA-N 425.282 4.276 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 222317359 DQEWPBQEJQQZNT-OWSDNPIESA-N 442.515 4.051 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702918 VOGKZZZNOSKTAH-NRFANRHFSA-N 438.480 4.297 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)ccc1OCC(=O)O 408915366 XTZBRTDHODPJLR-PGBYLALNSA-N 440.521 4.345 30 40 IIEB Cn1cc(CN2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c2ccccc21 585295412 YMRIUKIRSLGTAL-QGZVFWFLSA-N 428.565 5.025 30 40 IIEB CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc4ccccc34)CC(=O)N21 2105209 QBCBUBOVMLQRRL-YJGSSNSBSA-N 436.515 4.186 30 40 IIEB biogenic C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC(C)C)c(OC)c1 2487051 GKTIQJRNVKJGRZ-NRFANRHFSA-N 444.553 4.109 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc(CC)cc2c1=O 3395980 QQGDDGWTJNSJAQ-UHFFFAOYSA-N 430.551 4.199 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 6090075 GBZJQBLPWIMZPE-QFIPXVFZSA-N 432.451 4.398 30 40 IIEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c1 12808234 GNTWWLBUNOUWLW-UHFFFAOYSA-N 427.504 4.444 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)cc1F 13723386 JSEXVEHJKISXTO-SFHVURJKSA-N 439.468 4.086 30 40 IIEB N#Cc1nc(-c2ccco2)oc1N1CCN(CCOc2c(Cl)cccc2Cl)CC1 27104167 OQIMTUPNQCOKTN-UHFFFAOYSA-N 433.295 4.314 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1 102629400 VWJFHYFKQHIKJV-QLYXXIJNSA-N 446.484 4.064 30 40 IIEB C=CCOc1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 222667545 RZLGWNVPLTYKIB-UHFFFAOYSA-N 436.961 4.398 30 40 IIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O 408996218 GVBCOSKHOWAPIX-RGEXLXHISA-N 436.489 4.141 30 40 IIEB C=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccc(F)cc1 816372 DOICUNHUJXJPGU-UHFFFAOYSA-N 449.555 4.392 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@@H](C)SC2=S)c(Br)cc1OC(C)C 2799724 XFWCWIOPYVKMSK-NCMFSIOGSA-N 431.377 4.218 30 40 IIEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)ccc1OC(C)C 8744137 GTOSMQGYTNNGIH-QHCPKHFHSA-N 436.552 4.312 30 40 IIEB CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C1=O 9272334 LNTJULWESCSAFR-VBFAIDSNSA-N 429.517 4.477 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 9339569 NTMSNPBILSTBKN-AYWGPLOBSA-N 436.552 4.157 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)n1 9466371 GDBWOCLUNXJCBT-INIZCTEOSA-N 448.529 4.399 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)COc1ccc(C#N)cc1)CC2 9988145 SBUKMFVNKGGTPP-DEOSSOPVSA-N 434.517 4.190 30 40 IIEB C=CCN(C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1CC=C)c1ccccc1 12807451 AHYXGCLGIDTKSN-OAQYLSRUSA-N 448.548 4.288 30 40 IIEB C=CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 13138092 WNFMGJVXWASLNU-UHFFFAOYSA-N 434.587 4.009 30 40 IIEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1 13423906 DKNGGEHZVMFNQK-BWORXHKJSA-N 448.342 4.048 30 40 IIEB CCC(CC)C(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 16957074 SPKPPRYQGOMNFA-UHFFFAOYSA-N 436.560 4.146 30 40 IIEB CN(Cc1ccc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccc(C#N)cc1 18940979 LDFYVQGLBHVEAY-UHFFFAOYSA-N 431.311 4.401 30 40 IIEB C=CCN1N=C(SCC(=O)Nc2ccc(OCC)cc2)N=C(Oc2ccccc2)[C@@H]1C 57401622 MDXYLGWVCYYLPZ-KRWDZBQOSA-N 438.553 4.396 30 40 IIEB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 89662130 NLFRZRXEHVELJU-PMACEKPBSA-N 437.544 4.362 30 40 IIEB C=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100501805 ZCQLXAGJLXRHTL-RXMQYKEDSA-N 448.175 4.205 30 40 IIEB Cc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)cc1Cl 104303076 CHWJEOIAVAMGTQ-HIXSDJFHSA-N 433.961 4.033 30 40 IIEB COc1cccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)c1 408752147 GCVUOZHJRZFIHP-XNTDXEJSSA-N 436.274 4.191 30 40 IIEB CC(C)(C)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409345194 KUBQIKUTXVQCQJ-UHFFFAOYSA-N 430.302 4.172 30 40 IIEB CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409402396 HQWQTIKWELTGBW-GOSISDBHSA-N 441.487 4.276 30 40 IIEB COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)ccc1O 1081801650 GUAZEPXKIYFEMK-ORWNMUSCSA-N 444.439 4.467 30 40 IIEB CN(C)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1Br 680562 FWOPEDOVTHDXBS-UHFFFAOYSA-N 431.297 4.309 30 40 IIEB CCOc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 2396944 FMXGGDDQOSJTDQ-JFLMPSFJSA-N 442.523 4.120 30 40 IIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1 3221643 FKIPHCNHBLKNSW-UHFFFAOYSA-N 447.516 4.200 30 40 IIEB CC1(C)Cc2c(C#N)c(SCc3ccccc3Cl)nc(N3CCNCC3)c2CO1 9047986 YNIVUDLEJFOCPK-UHFFFAOYSA-N 428.989 4.160 30 40 IIEB COc1cc(/C=N/Nc2ccccc2)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 9443729 PWXSNIVWOJWYLT-HYARGMPZSA-N 441.465 4.126 30 40 IIEB C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)c(O)c3)coc12 14727609 RZHIZFURFGRHHQ-LJQANCHMSA-N 438.476 4.271 30 40 IIEB biogenic,in-vitro C=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1OC 29874910 IWESKHZZZUVKOB-UHFFFAOYSA-N 449.985 4.359 30 40 IIEB CCOc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCC(=O)N1CCCCC1 36308774 WRVJEEJXRAEPCK-YZSQISJMSA-N 432.524 4.471 30 40 IIEB COC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)c(N3CCOCC3)o2)c1 59678699 CDUIZRIMWQMNAK-KEBDBYFISA-N 427.682 4.069 30 40 IIEB CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccccc1 98000451 XLYHLNVORVAILU-DHIUTWEWSA-N 447.597 4.279 30 40 IIEB CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 409233979 IXSBYOCBQQUEHT-ZVHZXABRSA-N 440.503 4.457 30 40 IIEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])c(OC)cc2OC)S/C1=N/c1ccc(F)cc1 409243682 ZLOUEQOJOPKRLV-NPTABWGZSA-N 431.445 4.375 30 40 IIEB CSc1ncc(CN2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)cn1 585294916 VXXHGSSZNZHUQB-HXUWFJFHSA-N 432.557 4.034 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Br)c2)o1 702726 QJVMWKNIKZMCEU-MAUKXSAKSA-N 446.297 4.108 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n(CCCOC)c2C)nc2ccccc2c1=O 8282487 POTWYDYSTPNVNM-UHFFFAOYSA-N 425.554 4.012 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 9361278 KRTFMBMWGNJYNM-NRFANRHFSA-N 442.581 4.313 30 40 IIEB CCCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1 9494380 IPQZKTFOEVXGGU-MRXNPFEDSA-N 426.498 4.135 30 40 IIEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)cc1OC 13567865 MLNVMKZBQKOWFB-HNNXBMFYSA-N 425.456 4.379 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccncc2)cc1F 13693368 TYXWZZTVHQUTTF-SFHVURJKSA-N 439.468 4.086 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 13845690 IRTJATKTJGROHP-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)c(-c3ccccc3)c2C1 20230592 JMYGYFXUCQXKBL-UHFFFAOYSA-N 432.524 4.478 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)c1 20264151 NSAICVADPWTDSA-JOCHJYFZSA-N 440.540 4.379 30 40 IIEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4F)CC3)c3ccccc32)cc1 101033552 PKGZLDOAVZHJHD-FVDSYPCUSA-N 428.511 4.381 30 40 IIEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc4c(cc3Br)OCO4)C2=O)s1 136911079 LPEZIKLDSYCBKC-YYUXNYDTSA-N 438.328 4.010 30 40 IIEB CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220686046 OOSGMZWLZGTTKA-QGZVFWFLSA-N 440.352 4.243 30 40 IIEB O=C1ON=C(c2ccccc2)/C1=C\c1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1 409091381 PYYVPXDOMPTONL-XSFVSMFZSA-N 439.876 4.452 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F 8837391 GEPGCKRCCFCSEY-MOBKVPTQSA-N 436.483 4.335 30 40 IIEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccs2)s1 12062511 VKDUYOSONXMVSX-BTDLBPIBSA-N 439.518 4.014 30 40 IIEB COc1ccc([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567867 DIEKJMDNWLPKFD-KRWDZBQOSA-N 425.456 4.379 30 40 IIEB C=CCn1c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1 32869412 FFOLQJCCMGXYEN-UHFFFAOYSA-N 449.580 4.089 30 40 IIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 102170181 IVRBZZVWQYYYOV-AYWGPLOBSA-N 443.503 4.133 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102707466 YMMWOFGXNFWGTE-MOBKVPTQSA-N 448.475 4.405 30 40 IIEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1 103436830 HKLAWFRMVFDQEA-FCDQGJHFSA-N 437.253 4.202 30 40 IIEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)c(Cl)c1 408742310 QNZRFWRRDCRDAY-UKWOGYLFSA-N 426.712 4.413 30 40 IIEB COc1cc(OC)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 408791760 CAEPXVYSIFNVFW-PAFNDRTPSA-N 432.885 4.289 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc(Cl)c1 409092767 WMDWWJLBXSXZRX-DSECZLHOSA-N 432.907 4.306 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 8845743 QLQSEHKLEYBYQE-RNODOKPDSA-N 448.500 4.258 30 40 IIEB C=C(Br)Cn1c([C@@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 8871383 YYPNEYVSHQMWEZ-OAHLLOKOSA-N 426.314 4.474 30 40 IIEB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1CCCCC1 9631299 ZMNWWQIOODGNRV-UHFFFAOYSA-N 432.933 4.339 30 40 IIEB Cc1nc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(C#N)c2c1COC(C)(C)C2 12324519 BQODSLUBMCXVSX-UHFFFAOYSA-N 441.531 4.398 30 40 IIEB C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1 17095653 HKZNYTQQXCASPU-IWIPYMOSSA-N 427.913 4.295 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)cc1OC)C1=C(CCCC1=O)N2 18197189 ARXCCPMHJQKNBP-HSZRJFAPSA-N 425.481 4.294 30 40 IIEB COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC 19682327 PWBFJEQCGAJBMN-VEILYXNESA-N 443.547 4.434 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(Cl)c1 20150204 UQGCPDNZLCRCAA-GOSISDBHSA-N 447.988 4.333 30 40 IIEB CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973946 PTZSMBBFQQQKAD-HATACVMWSA-N 436.942 4.030 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 101287480 LQVNGMLGJTXRHJ-MRJHHRETSA-N 434.423 4.313 30 40 IIEB O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)cc1)C1=C(CCCC1=O)N2 409063829 DWIMHIRJCBFEAM-UHFFFAOYSA-N 449.528 4.155 30 40 IIEB C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409232539 QUPDRDXJXFXNDS-PXLXIMEGSA-N 430.504 4.227 30 40 IIEB C[C@@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409400737 ARAZRRSKYCBMBX-OAHLLOKOSA-N 447.878 4.451 30 40 IIEB N#Cc1ccccc1N1CCCN(C(=O)[C@H]2CCn3c(cnc3C3CCCCC3)C2)CC1 543292301 GWWDGVLUDBCVLC-NRFANRHFSA-N 431.584 4.104 30 40 IIEB CCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O 605706614 IBLGFCZQHLJEGS-XUETZTAKSA-N 425.637 4.040 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)c1 8898302 OMKHICHFQBDNGF-SBXHHDGASA-N 448.563 4.405 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Cl)c2)cc1 8914432 YDKPXTUMDUEGMT-LJQANCHMSA-N 435.867 4.312 30 40 IIEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 12564071 RTQYTOZUBODTHX-YCRPNKLZSA-N 447.008 4.056 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)cc1OCC 13424140 LEYGLJBTBQSXPJ-UNOMPAQXSA-N 444.484 4.058 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O 19015342 TWDXPHOQQJOBBX-DEOSSOPVSA-N 443.522 4.217 30 40 IIEB C[C@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)Nc1sccc1C#N 24983119 USNCPGSLFQQVGA-KKSFZXQISA-N 444.516 4.498 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 101287477 LQVNGMLGJTXRHJ-JBCNATCCSA-N 434.423 4.313 30 40 IIEB CC(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101302301 QZXKIOKGPGJCTE-ANUZPMASSA-N 434.627 4.382 30 40 IIEB COc1ccc(/C(O)=C2\Oc3ccccc3\C2=N/C(=O)COc2ccc([N+](=O)[O-])cc2)cc1 102865155 LBZGMXYFZJPFKO-YXCVZRPCSA-N 446.415 4.317 30 40 IIEB CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc3c(c2)OCO3)cc1 102927123 DPYUIGKLKRUHRB-WNAAXNPUSA-N 428.444 4.199 30 40 IIEB C=CCN1C(=O)/C(=C\c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 103898306 MKQOYXUIMNORQE-DIRPYQRSSA-N 449.557 4.390 30 40 IIEB C#CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccc(Br)cc12 226360284 CZDLGFYQQUAPIZ-UHFFFAOYSA-N 426.266 4.472 30 40 IIEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 409048705 URHGBJLUFCNLOS-MHWRWJLKSA-N 447.274 4.233 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)cc1 1101089 AUFFWPHMKSNARH-HXUWFJFHSA-N 439.895 4.383 30 40 IIEB C=CCn1c(SCC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CC[C@H](C)C3 1465384 SIICDYSQWYQVMU-ZDUSSCGKSA-N 445.635 4.239 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 4816254 XRBDNEBZOPRNIY-MJGOQNOKSA-N 428.602 4.447 30 40 IIEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2OCC(=O)O)C1=O 8436853 LCJSSAROMZUTKQ-PDGQHHTCSA-N 439.489 4.002 30 40 IIEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9233610 SHMLVLSZOLXHDI-MRJHHRETSA-N 426.944 4.447 30 40 IIEB C=CCc1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc(OC)c1OC 12861194 ZDDNOLYCMJPYMM-UHFFFAOYSA-N 439.537 4.131 30 40 IIEB CC[C@@H](C)c1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)cc1 13137908 XKQWKMZMUUAXNA-QGZVFWFLSA-N 434.565 4.363 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O 19212825 MXGDRRGGMJTRFU-XMMPIXPASA-N 439.559 4.386 30 40 IIEB COc1cc(C#N)ccc1Oc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1 58177684 XLADZQXYYWXMGU-UHFFFAOYSA-N 440.459 4.016 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccnc3)ccc2O1 102735389 OARTZQAHLGQFRQ-XTNNDJGYSA-N 426.472 4.027 30 40 IIEB COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(Cl)cc1 105757686 ULRPYLRFDKSICQ-IQWWUADYSA-N 449.935 4.476 30 40 IIEB COC(=O)c1cc(/N=C2/C(=O)N3c4c(cc(C)cc42)C(C)=CC3(C)C)cc(C(=O)OC)c1 9971184 MTVMRHUJJWAHCQ-LHLOQNFPSA-N 432.476 4.231 30 40 IIEB COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)c1 12418747 LKSJQJRINIIEBN-CMDGGOBGSA-N 448.910 4.341 30 40 IIEB C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 24610713 VGTGXBGGBJTAJE-UHFFFAOYSA-N 448.972 4.085 30 40 IIEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1 32519334 FLGROLXOOFZWKK-UHFFFAOYSA-N 426.991 4.097 30 40 IIEB C=CCc1cc(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC 72341470 LWCLEFVCEBHGSA-QFIPXVFZSA-N 443.551 4.319 30 40 IIEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225579465 HPSJQVJNKQOACP-UHFFFAOYSA-N 429.923 4.246 30 40 IIEB C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 409089434 MJTCEEAWRJYVMJ-MOSHPQCFSA-N 441.505 4.206 30 40 IIEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccnc2)cc1 5920781 PWAOBINTWFBRCR-IBGZPJMESA-N 434.473 4.103 30 40 IIEB CCOc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)c(C#N)cc2c1 6134250 MWUZHQDSZVYLCZ-UHFFFAOYSA-N 438.465 4.153 30 40 IIEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OCC)cc1 6150734 SRDYPZQKYKXMBA-UHFFFAOYSA-N 425.492 4.431 30 40 IIEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1 9135670 OILZEDGUVUMCQU-OXJNMPFZSA-N 427.884 4.106 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccncc3)ccc2O1 9470838 BDBMYVBFSSIHFK-XDHUDOTRSA-N 440.499 4.226 30 40 IIEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13299131 WHILNVUQKCINJS-HOYKHHGWSA-N 440.503 4.378 30 40 IIEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NCc1ccc(Cl)cc1 14123642 XWGLVMMAKLXQJA-UHFFFAOYSA-N 442.972 4.413 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nnc1-c1ccccc1OC 14160665 GIJJJLRTMBNZDJ-UHFFFAOYSA-N 436.537 4.463 30 40 IIEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19890229 BTXSWHYEZGKWTP-QFIPXVFZSA-N 438.430 4.300 30 40 IIEB Cc1ccc(-c2cc(-c3ccccc3)nc(SC[C@@H](O)CN3CCOCC3)c2C#N)cc1 19943280 KYRVAPHVJGAJFC-QFIPXVFZSA-N 445.588 4.381 30 40 IIEB CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1 20220103 NYBACRNTHSWBBA-UHFFFAOYSA-N 440.619 4.276 30 40 IIEB CC(C)CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 21722529 AGYBTMKVPFDEDO-RUZDIDTESA-N 435.524 4.339 30 40 IIEB CC(=O)N1C[C@H](C(=O)N2CCS/C2=N\c2cccc(Cl)c2C)Oc2ccccc21 25013750 DRNNBLPDJQAKEG-HVSLCEISSA-N 429.929 4.025 30 40 IIEB COc1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1Cl 40072389 PDXIMYLYAGBNCK-UHFFFAOYSA-N 426.860 4.323 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 100229902 RVDYFDAXNLKYJU-SAJRAFIXSA-N 426.394 4.352 30 40 IIEB CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(C)cc3)cc2)s1 100614024 CQTOEYMGRJEPEZ-OUKQBFOZSA-N 428.539 4.018 30 40 IIEB COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1 408964556 DOQHTLDEJQFDFL-OYKKKHCWSA-N 435.505 4.293 30 40 IIEB N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)o1 409234112 LYKHYZBIARETFA-LFIBNONCSA-N 433.876 4.303 30 40 IIEB Cc1nn(C(C)C)c(C)c1CN1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1 585293980 CIMBNESHXUOYRM-UHFFFAOYSA-N 435.601 4.927 30 40 IIEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC 968845 LMJPCQODMDFMAE-UHFFFAOYSA-N 449.488 4.097 30 40 IIEB C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2113511 YLTWIQYJOPTYBZ-QFIPXVFZSA-N 448.504 4.186 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 2806036 VOTXLMNWDPEISZ-LHSJRXKWSA-N 429.563 4.361 30 40 IIEB CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(SC(F)F)cc3)S2)cc1 9087023 FSGOTHOQRXWADP-UXHMZNKVSA-N 434.537 4.232 30 40 IIEB COc1cc(/C=C/C(=O)N2CCS/C2=N\[C@H](C)c2ccccc2)cc(OC)c1OC 9119759 SWTYXYVNCIWFEO-SXGHZTCUSA-N 426.538 4.418 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)cc(OC)c2)cc1 12409773 FVCJBYZLNLYHJF-JLCFBVMHSA-N 448.479 4.075 30 40 IIEB CC(=O)Nc1ccc(/N=C/c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 15134699 JWPCASVQBSKHLV-HYARGMPZSA-N 439.449 4.072 30 40 IIEB Fc1cnc(N/N=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)nc1N1CCOCC1 16385147 GFGGBGMYWFZWQG-VROXFSQNSA-N 436.274 4.465 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 16733182 BZIGDSLGKFUHQL-IFMALSPDSA-N 437.467 4.148 30 40 IIEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504268 KDRVTHBFZXWQLH-FZVFMAQTSA-N 444.578 4.126 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 102865990 HYSXNTHYNRAVMI-MRJHHRETSA-N 426.944 4.412 30 40 IIEB O=C(O)Cn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409288502 AMPUDVKRYAHSCN-UHFFFAOYSA-N 428.492 4.366 30 40 IIEB C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 2076520 OQLFWESPPKAYLW-KAMYIIQDSA-N 433.316 4.390 30 40 IIEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(OCC)c1 6566037 DMOVDQYBYPLAKU-POJNRUHKSA-N 426.494 4.416 30 40 IIEB CCCCN(CCCC)CCCNC[C@@H]1C(=O)O[C@H]2C[C@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]21 9356568 XACOJSKEQRDALU-NXQGKGCJSA-N 434.665 4.395 30 40 IIEB O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9374574 DXGSOSQRAGPJBF-FQEVSTJZSA-N 444.399 4.076 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)c1 9422533 IKNFCXPYVPKPHQ-FMCGGJTJSA-N 430.460 4.067 30 40 IIEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)C1 9594775 VDSJJBVEFWGDNG-GJZGRUSLSA-N 431.945 4.131 30 40 IIEB COc1ccc(N2C(=O)[C@H](C)S/C2=N\S(=O)(=O)c2ccc3ccccc3c2)cc1 13843620 KAMSXCUDWKCLMN-MOHKDSSBSA-N 426.519 4.062 30 40 IIEB O=C1/C(=N\Nc2nccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 13893803 KYVZVVOQWWCVPP-MOHJPFBDSA-N 430.518 4.486 30 40 IIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N\NC(=S)Nc1ccccc1)c1ccccc1 35622965 ZYNZKQXPWWRSLX-OUJYPELJSA-N 427.533 4.416 30 40 IIEB N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3ccccc3n2)CC1 89873119 PUYLQPREPFZMHM-NRFANRHFSA-N 435.325 4.020 30 40 IIEB CCCCCCCCCS(=O)(=O)N/N=C/c1ccccc1I 98001312 FXHLWLAORQAGIF-NBVRZTHBSA-N 436.359 4.295 30 40 IIEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(nc(SCc3ccccc3)[nH]c1=O)N2 100821569 MAEMWIQUPWMGJU-IBGZPJMESA-N 431.517 4.332 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2Cc2ccccc2)cc1 104144574 WNEQPWKSQDJDRG-MOBKVPTQSA-N 444.443 4.225 30 40 IIEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1CC 408913671 RCVJLRZGDHSTQX-PGBYLALNSA-N 440.521 4.345 30 40 IIEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccccc2)C(=S)N1C 409032401 JGJJXNMEHJPSMS-LGMDPLHJSA-N 427.323 4.066 30 40 IIEB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1 3260031 SFPJQHVLFPETRJ-GOSISDBHSA-N 427.504 4.463 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1Cl 9307628 ACCTUOOSOQQKCJ-UHFFFAOYSA-N 442.928 4.287 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9370494 WHLLNUTUGHWFOP-FQEVSTJZSA-N 445.387 4.286 30 40 IIEB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccccc4C#N)cc3C2=O)cc1 9633383 YATAUOCRLYPPGR-UHFFFAOYSA-N 426.428 4.115 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 20981479 SYJWSWAWNZVOOS-OXQOHEQNSA-N 436.537 4.120 30 40 IIEB CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(C)c2)n(C)c1=O 97954399 GTZPUYBPHSRRIW-UHFFFAOYSA-N 437.588 4.498 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OC(C)C 409059062 ORLUKMDRCXCGGF-AUEHGNIOSA-N 426.494 4.414 30 40 IIEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(F)cc1 409354240 AUPIYSJUUGAGBT-UHFFFAOYSA-N 426.451 4.435 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1 2155488 JRQNSOQZYLAOPO-YVNNLAQVSA-N 444.395 4.037 30 40 IIEB biogenic Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nnc2-c2ccccc2)cc1C 3324724 AFCLDNINXZJXBR-DEOSSOPVSA-N 431.565 4.452 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 9176187 GPIHNZDVFNYUGS-MRJHHRETSA-N 426.944 4.412 30 40 IIEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCC(=O)Nc1ccccc1 408930767 BUEZPJIEPIXZNK-OVVQPSECSA-N 445.519 4.300 30 40 IIEB Cc1ccsc1/C=N/Nc1nc(=Nc2ccccc2F)nc(N2CCCC[C@@H]2C)[nH]1 408976414 RADPOEVUIBYWSA-LUILSVGHSA-N 425.537 4.371 30 40 IIEB COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC 409296067 GZDLHKYHMQOYFK-UHFFFAOYSA-N 444.329 4.356 30 40 IIEB Cc1ccc(Cn2cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c3ccccc32)cc1 409368652 GQGBFMRLTOXOFL-IXSQEOECSA-N 435.527 4.385 30 40 IIEB COc1ccc2[nH]c(CN3CCC[C@H](c4csc(Nc5ccc(C#N)nc5)n4)C3)cc2c1 585295243 RKULEBRZUQKRAC-INIZCTEOSA-N 444.564 5.023 30 40 IIEB COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1)[N+](C)(Cc1ccccc1)CC3)OCO2 1834331 JOXWNWICYQEYLB-YFIOFSHDSA-O 431.512 4.307 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 2501878 AFEXFLLLDRYQOH-QFIPXVFZSA-N 430.460 4.326 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 8468640 DUXNIBRYSJUSTG-IBGZPJMESA-N 444.325 4.372 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 9312731 CZTOUKJMMVXJQF-WAIKUNEKSA-N 426.472 4.184 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnnn2-c2ccccc2)n(C2CCCCC2)c1C 9580812 DQCJYTKYLYSEPJ-UHFFFAOYSA-N 435.557 4.188 30 40 IIEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Cl)cc1 13898700 FNNZJJQHJXCQNU-YZNZPZSRSA-N 431.901 4.018 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32635378 HKNVYPKPLFSNJJ-BOJWAVRLSA-N 435.398 4.031 30 40 IIEB CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2C)C1=O 101662096 KNRDEHUQMFKQCR-HXUWFJFHSA-N 438.366 4.367 30 40 IIEB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)C(F)(F)F 105353466 BTHXKWMSGWUXOT-UHFFFAOYSA-N 439.306 4.210 30 40 IIEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(Br)c3O)S2)cc1 408962046 FZLXSTGLJKVKNR-VGOFMYFVSA-N 434.271 4.263 30 40 IIEB C#CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1 409313384 OLCVQEVXMBJEIM-UHFFFAOYSA-N 438.325 4.396 30 40 IIEB COc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)coc2c1 3379658 AYUGRVDJVGJBDL-ZDUSSCGKSA-N 438.505 4.224 30 40 IIEB COCc1cc(C)nc(N/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)c1C#N 6177748 ZVIMNVJDNILNFK-DHRITJCHSA-N 431.452 4.341 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccncc2)c1 13113083 MXEDHHNHTKMDJX-UHFFFAOYSA-N 427.913 4.369 30 40 IIEB C=CCN(C(=O)CCc1ccccc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 21838314 FWBFGVXRJCSBHV-UHFFFAOYSA-N 426.563 4.365 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1 22399310 CNVUSFPWCZDETC-UHFFFAOYSA-N 446.525 4.286 30 40 IIEB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(-c2ccccc2C#N)cc1 23453916 VRVGWBSJJKTPAG-SANMLTNESA-N 437.499 4.497 30 40 IIEB NC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 33291468 QGZOFHLGWFICIW-OIHHALDZSA-N 429.501 4.359 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)OC 408817754 NYKFHXSUIDAGIQ-UYRXBGFRSA-N 439.489 4.216 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)ccc2O)C1=O 409007802 RSMUKQRRUFZOCC-BOPFTXTBSA-N 443.908 4.216 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 409280246 KOOMQDZHMALSAZ-UHFFFAOYSA-N 433.265 4.481 30 40 IIEB Cc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)c1 2254050 WFBXDOJDBXGUCG-MUFRIFMGSA-N 434.503 4.287 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19015699 SGLQAIZMSQXTMB-YWEHKCAJSA-N 443.591 4.392 30 40 IIEB CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2/N=C/c1ccc2cc[nH]c2c1 32101288 PPHRHOGVJLZKKP-IPBVOBEMSA-N 428.536 4.040 30 40 IIEB COc1ccc(C(=O)/C=C2/Nc3cc(C#N)c(C#N)cc3N(C3CCCCC3)C2=O)cc1 35326256 FTNKUPOJGYPJTQ-LPYMAVHISA-N 426.476 4.297 30 40 IIEB O=C(O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N\c2ccc(OC(F)(F)Cl)cc2)S1 100145267 BWTNYAHKVFPNFC-SAZKUCFMSA-N 440.855 4.461 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648408 PURYDSAAMAHPBA-GAJHUEQPSA-N 426.476 4.070 30 40 IIEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c1 102799561 VGLINGIOPYMULF-MOBKVPTQSA-N 433.435 4.469 30 40 IIEB CCc1cc2c(cc1N1CCN(C(C)=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114803321 NXCXCQYUNRQLMH-UHFFFAOYSA-N 440.547 4.141 30 40 IIEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)cc1 409111812 CHGOTJJCOJACKW-ZHZULCJRSA-N 433.489 4.466 30 40 IIEB Cc1c(C#N)nn(-c2cccnc2)c1NC(=O)[C@H](C)Cc1ccc(OC(F)(F)F)cc1 1129156751 RVJCDQQPCSWQIG-CYBMUJFWSA-N 429.402 4.163 30 40 IIEB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N 915963 OMEGFTPABFSALI-UHFFFAOYSA-N 441.582 4.466 30 40 IIEB CCCCCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCC3 3535664 ILPIECCPOPQTFS-QFIPXVFZSA-N 446.642 4.283 30 40 IIEB CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2sc3c(c2c1=O)CCC3 6878229 KUYYBRRBRXSCHM-UHFFFAOYSA-N 444.607 4.247 30 40 IIEB COc1ccc([C@@H]2C[C@@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1 9282864 MQFYKRKOMCUPSW-OALUTQOASA-N 425.575 4.376 30 40 IIEB CCOC(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc(OC)cc2)cc1 9348736 DRGLATLEPURLTM-VYIQYICTSA-N 442.475 4.091 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1 9404338 SOHSJPXIHHJGPL-UHFFFAOYSA-N 445.591 4.487 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 9488177 SKKGDZLMHCLNMV-CQSZACIVSA-N 445.547 4.113 30 40 IIEB C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1ccoc1C 9582880 VTBQDFVMTQCQPR-UHFFFAOYSA-N 434.529 4.144 30 40 IIEB COc1cc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc(OC)c1 9588035 WAIXKCAJIGYCEX-UHFFFAOYSA-N 432.505 4.416 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 9944581 COIXHLNHEJUDII-TZMCWYRMSA-N 447.630 4.019 30 40 IIEB C[C@H]1CN(Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@H](C)C/C1=N/O 14944627 VATANKJRNTVBNT-NIQCQZRNSA-N 435.553 4.260 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 16732416 WPOPLVJMHBZLRU-IRLDBZIGSA-N 437.467 4.148 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2 18199134 NHYDAWFQWDJGDF-HSZRJFAPSA-N 437.492 4.368 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1 19938542 MWWVTWLNVUXNID-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB CC(=N/N=C1/NC(C)(C)Cc2ccccc21)/C(C)=N/N=C1\NC(C)(C)Cc2ccccc21 100503419 RDRJJMFJQKQHGO-QCOHSWCKSA-N 428.584 4.480 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc(Br)c2)no1 101100261 DYDFVYQDESNHMH-UYTDBDHRSA-N 445.294 4.433 30 40 IIEB COc1cc(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1O 409167432 KWDHDDGDVWWEGH-FRKPEAEDSA-N 445.294 4.271 30 40 IIEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 409293328 KCUSLVYILVEBTQ-UHFFFAOYSA-N 426.388 4.306 30 40 IIEB O=C(NCc1ccccc1)c1nnn(/N=C/c2ccc(Cl)cc2)c1OCc1ccccc1 1418399 MTUWRMGFPZPNCH-JVWAILMASA-N 445.910 4.323 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1)c1cc2ccccc2o1 2841042 BDXGWVMVKARQNO-HXUWFJFHSA-N 433.489 4.359 30 40 IIEB COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1c(Cl)cccc1Cl 6143390 HFOZQOHWTHIORO-AUEPDCJTSA-N 433.295 4.419 30 40 IIEB CSc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 8969363 ZJNTWTZKDYBZBX-CQSZACIVSA-N 445.547 4.358 30 40 IIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1 9043456 YDZKPTJMOGNMAR-MRJHHRETSA-N 440.565 4.076 30 40 IIEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9234762 WTXCVDZJJLDEKA-QHCPKHFHSA-N 445.471 4.495 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 9313108 VEIUVTUDKWHEIA-QKKBWIMNSA-N 441.911 4.278 30 40 IIEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cc(C)[nH]c3C)c([N+](=O)[O-])c2)c(C)c1 9468165 FZIZYSCMWLEQDV-WSDLNYQXSA-N 441.513 4.403 30 40 IIEB C[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccc(C#N)c1 32833546 HYEFEAMVUZKYAH-GJZGRUSLSA-N 431.945 4.416 30 40 IIEB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 57999352 OQFXPWWGOKBFJV-ZSMQMEODSA-N 439.537 4.070 30 40 IIEB C=CCc1cc(C(=O)OC2CCN(c3nncc4ccccc34)CC2)cc(OC)c1OC 72310776 VECFKEVRHCJENU-UHFFFAOYSA-N 433.508 4.201 30 40 IIEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 100006067 BTHWNBGPNIDFSG-XMHGGMMESA-N 437.199 4.000 30 40 IIEB C=CCOc1ccc(NC(=O)[C@]2(C)CCCN(c3ccc(Cl)cc3)S2(=O)=O)cc1 225950528 LHFCESNERNANBF-NRFANRHFSA-N 434.945 4.232 30 40 IIEB COC(=O)c1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)cc1Cl 408750482 NSHBEDNJBMFBJS-RMORIDSASA-N 427.848 4.283 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c1O[C@H](C)C(=O)O 409245103 NLJQZNRRHQKEFZ-JVVDOCDTSA-N 426.494 4.056 30 40 IIEB O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1)Nc1ccccc1 409255153 ZIDWZRUKCBSAQC-UHFFFAOYSA-N 442.515 4.405 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC(C)=O)c1 1531329298 PWMXGZJMDWUSDV-ZXCVBSDHSA-N 442.313 4.480 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(O)cc2)c1 702433 XTLUCMJDLVMQAY-QHCPKHFHSA-N 429.472 4.222 30 40 IIEB O=C(C1=C2NC(=O)c3ccccc3N2Cc2ccccc21)c1ccccc1C[n+]1ccccc1 1781011 SDMMVBGQOZXOEO-UHFFFAOYSA-O 444.514 4.338 30 40 IIEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)cc1 9419219 GOQWUCDGESGHKE-XKZIYDEJSA-N 438.457 4.088 30 40 IIEB C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccccc1)c1c(F)cccc1Cl 12874194 WQBSAGOTPSKQGS-IBGZPJMESA-N 444.919 4.017 30 40 IIEB Brc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)oc1Br 13476791 MQHLLMBVBMKWAF-UBKPWBPPSA-N 436.067 4.070 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)COc2cccc(Cl)c2)n(-c2ccccc2)c1C 14062118 KQVYRRZOJFWLDG-UHFFFAOYSA-N 437.883 4.180 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nnc1-c1ccncc1 14188683 ZWWIPZVJAGKFOF-MRXNPFEDSA-N 435.553 4.484 30 40 IIEB COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 19536872 QVFGMJWAQHEVSK-OAQYLSRUSA-N 443.540 4.268 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC[C@@H]2CCCO2)c1 21729528 RWAYNOBROJGEPI-KRWDZBQOSA-N 435.929 4.057 30 40 IIEB CCOc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 100228689 DQEWPBQEJQQZNT-QJOAVLAESA-N 442.515 4.051 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 102646991 WTQVXAHLQRWSPQ-FEETXENISA-N 441.911 4.122 30 40 IIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102929273 CCIKKUOHOOEKKN-MOBKVPTQSA-N 449.459 4.014 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 170064952 XRMWAQIXMCCPMS-HXUWFJFHSA-N 442.443 4.127 30 40 IIEB CCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccccc1Cl 408848203 QSBXTMUTYCQEBR-ZVBGSRNCSA-N 442.766 4.247 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 408918495 LEAYBPKAWIRHFP-IJPOMDLSSA-N 439.490 4.216 30 40 IIEB Oc1c(I)cc(Br)cc1/C=N\c1ccc2c(c1)OCO2 409089537 NZPMQPMQYWPXEM-FMQZQXMHSA-N 446.038 4.239 30 40 IIEB COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O 409297597 UDYOYUCZGBAZOF-UHFFFAOYSA-N 430.302 4.053 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC 676087 VQIIXDXTLNMYRR-QHCPKHFHSA-N 448.519 4.319 30 40 IIEB N#Cc1c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)sc2c1CCCC2 3426468 XMALYKTUNSRXLY-UHFFFAOYSA-N 449.488 4.139 30 40 IIEB COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)cc1 8657205 QIFHITKXHRABBA-BWORXHKJSA-N 448.342 4.048 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1 8936149 VMEHVKKOWZXUGR-AUUYWEPGSA-N 440.500 4.235 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OCC)c(C)c3)cc21 9171375 PKPBMUGIWFJCMF-UHFFFAOYSA-N 444.553 4.132 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccco3)CC2=O)N1 9510888 WANTZTOHZFXRTD-UPCLLVRISA-N 426.476 4.070 30 40 IIEB Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 12602947 RAZIBYSZXTXYJD-FNWSHLARSA-N 438.509 4.334 30 40 IIEB Cc1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1 13096093 MFIUGEMBZKABNV-UHFFFAOYSA-N 443.569 4.044 30 40 IIEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc(OC)c1OC 13568576 BXRLGWNEKHBKBZ-BBRMVZONSA-N 441.911 4.370 30 40 IIEB C=CCOc1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1OC 27019378 CQSFFUFJTQPOSE-HAVVHWLPSA-N 449.576 4.048 30 40 IIEB C=CCc1cc(CN2CCC(c3cc(O)nc(-c4ccccn4)n3)CC2)cc(OC)c1O 72392868 XJQHAYOHVMBVIA-UHFFFAOYSA-N 432.524 4.067 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)SC1=S 408574819 MWTPMAQUFNKYLW-PDGQHHTCSA-N 428.510 4.230 30 40 IIEB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n1 408580460 BVXRYDKOWVVKSY-UHFFFAOYSA-N 435.578 4.104 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC 408854926 BHAVBUUJEITDIO-KGENOOAVSA-N 448.519 4.496 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1 409044983 WXLCSJVAJNHJPF-HAVCNIAVSA-N 432.907 4.306 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC 409167229 HSUHXIMFCLGBAN-DEDYPNTBSA-N 438.505 4.243 30 40 IIEB C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2scc(-c3ccco3)c2c1=O 2725802 NMAUFKPNPSIWOB-OAQYLSRUSA-N 442.566 4.051 30 40 IIEB CCn1c2ccc(S(=O)(=O)C(F)(F)F)cc2n2c3nc4ccccc4nc3c(C#N)c12 3272335 XQLULSHDYIYMGH-UHFFFAOYSA-N 443.410 4.175 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 6238826 JKAYQOCXNISFHJ-GOSISDBHSA-N 430.298 4.064 30 40 IIEB COC(=O)COc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9195327 QQRVQXSDUNMVJO-GZIVZEMBSA-N 431.703 4.331 30 40 IIEB C=CCn1c(-c2ccc(F)cc2)nn(CN2CCN(Cc3ccsc3)CC2)c1=S 23250898 ITHSRQYNQCLYBR-UHFFFAOYSA-N 429.590 4.243 30 40 IIEB CC/N=C1\S/C(=C\c2cc(OCC)c(OCC#N)cc2Br)C(=O)N1CC 59104091 JASQWOAHJYFDLN-HPMVXJKBSA-N 438.347 4.062 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1 102487662 LEDSUPVVHINCAV-AYWGPLOBSA-N 428.488 4.492 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 102490237 OIGUVAWKYWJRCC-WOOAAIBNSA-N 444.325 4.216 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccncc3)ccc2O1 102770758 DXTHZNUCQLEOKV-WZLGSTDNSA-N 440.499 4.069 30 40 IIEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1ccc(CN2C(=O)CCC2=O)cc1 102907024 DIYONARNUXUHFS-GYHWCHFESA-N 441.940 4.174 30 40 IIEB N#Cc1ccccc1Cn1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c2ccccc21 409101618 PWACVTIXIVCSBJ-RGVLZGJSSA-N 447.541 4.237 30 40 IIEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(Br)o1 409146187 RGHXFBVJWBDYJQ-LQMAMEAUSA-N 447.288 4.268 30 40 IIEB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1ccccc1C#N 409148759 RGUHHDBYESCCFI-FYJGNVAPSA-N 438.505 4.219 30 40 IIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C 1481290 HWWUSBOFBMDUDP-SFHVURJKSA-N 448.500 4.329 30 40 IIEB CC(/C=C1\SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O)=C\c1ccccc1 8871618 MOKCGLHJAGJTNE-AEENOWBZSA-N 425.491 4.482 30 40 IIEB C#CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O 8916612 MVKSKPBWYQTHJK-FYJGNVAPSA-N 429.501 4.258 30 40 IIEB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 9042066 GPTHQLWOYDTXNC-LBPRGKRZSA-N 440.912 4.090 30 40 IIEB COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 14605500 QNEYEHKUBPWMFT-SANMLTNESA-N 447.579 4.374 30 40 IIEB CCOc1cc2c(cc1CNc1nc(O)c(C#N)c(-c3ccc(OC)cc3)n1)O[C@@H](C)C2 40130013 ZAGOHLPQQZQJIG-AWEZNQCLSA-N 432.480 4.064 30 40 IIEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 109456517 LUNYVDNZRARAAE-FFXWWKDOSA-N 426.494 4.416 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1OC 170411945 CTZVVPIQRBRPPV-FQEVSTJZSA-N 445.537 4.159 30 40 IIEB C[C@@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N(C)C 3376204 SLTKVVNFYAYDQU-LBPRGKRZSA-N 446.989 4.207 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccco3)CC2=O)N1 9510885 WANTZTOHZFXRTD-FYSMJZIKSA-N 426.476 4.070 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cccc(OC)c2OC)cc1 12321487 PEXZHTUQFSGMII-LHSJRXKWSA-N 448.479 4.075 30 40 IIEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 13423991 YSYOLRKQNXGKDD-COPMAWBXSA-N 427.526 4.074 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2F)cc1Cl 16733241 NUXUEPBYPOHVQT-HXUWFJFHSA-N 447.890 4.493 30 40 IIEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 408966088 YYCDMGHKURCQMZ-QFULKBQASA-N 436.274 4.231 30 40 IIEB CCOc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 409076085 XOXKVNKIZXDISA-GIJQJNRQSA-N 434.695 4.077 30 40 IIEB N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 3279102 QPANXJYFRZSMSU-UHFFFAOYSA-N 430.464 4.127 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)cc1 4789040 DLGOBMXAUMZCRT-PDXHDDNESA-N 437.536 4.094 30 40 IIEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O 9484798 INVQBBQUGYDDIR-QFIPXVFZSA-N 431.492 4.468 30 40 IIEB C=CCNc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)s1 9633966 OOPQMLRTQUDADX-UHFFFAOYSA-N 442.566 4.290 30 40 IIEB C=CCn1c(SC[C@H](O)COc2ccc(C(=O)CC)cc2)nnc1-c1ccc(F)cc1 9746872 TVNWLBHKECYABR-LJQANCHMSA-N 441.528 4.395 30 40 IIEB COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)o1 12418777 VDRSJLPARPXISP-DHZHZOJOSA-N 448.910 4.341 30 40 IIEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)Cc1ccc(Cl)c(Cl)c1 14926771 JWMUJDIETWTXRG-UHFFFAOYSA-N 437.371 4.390 30 40 IIEB COC(=O)c1ccc(CSc2nnc(/N=C(\O)c3ccccc3[N+](=O)[O-])s2)cc1 16097404 AGOCYQXDRYQKIB-UHFFFAOYSA-N 430.467 4.162 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Cl)c2)cc1 16734485 LQFFHCAAJVDHGE-FQEVSTJZSA-N 427.884 4.130 30 40 IIEB Nc1nc2n(n1)[C@@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18200670 VMLUUVSFVYVBSU-GTNSWQLSSA-N 447.442 4.236 30 40 IIEB N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1 32691597 XEGPEDQDLCYPAG-UHFFFAOYSA-N 432.530 4.109 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 100052907 KBOUVPHBLTYJCY-BMBSNXPDSA-N 425.828 4.039 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 102369034 WMSVBZPRGOITBR-ZHHPLPSFSA-N 445.519 4.182 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccco1 170295439 OSUXCLANVREZSE-GOSISDBHSA-N 448.313 4.436 30 40 IIEB Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(-n4c(C)ccc4C)cc3)C(=O)NC2=S)cc1 408756765 TXEJUOVRMJEEFN-NFCNUSAFSA-N 430.533 4.169 30 40 IIEB C=CCOc1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1 408902566 KCBLILMBBSKNKH-HAHDFKILSA-N 427.529 4.429 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409277014 AKNJONYIYBHGQD-UHFFFAOYSA-N 427.085 4.362 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nnc1-c1ccncc1 3392065 DBTWPYQAGSPNJF-INIZCTEOSA-N 425.558 4.127 30 40 IIEB COc1cc(/C=C2\S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1O[C@H](C)C(=O)O 8452726 NGTKZLRUKNDMPA-AXLWCPOOSA-N 426.494 4.056 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1 16737234 PQMAJEBLJSTXNR-HXUWFJFHSA-N 429.900 4.090 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 16741363 KUBZBCWVKQKYCA-NRFANRHFSA-N 434.448 4.232 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)ccc1OCC#N 32109621 WHULUUSMFVPWBD-DXWKDWEQSA-N 437.521 4.238 30 40 IIEB COc1ccc(/N=C2/S[C@H](CC(=O)NC3CC3)C(=O)N2CCC2=CCCCC2)cc1 104589487 OHMAIWGAHVCWHI-XMVGPFMNSA-N 427.570 4.186 30 40 IIEB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(OCC#N)cc2)C(=O)O)n[nH]1 408631899 NAIGVVYRHSJMMA-YVLHZVERSA-N 442.884 4.254 30 40 IIEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1nccs1 409362770 SULVBFDOVQMYEB-UHFFFAOYSA-N 431.612 4.393 30 40 IIEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(-c2ccc(F)cc2Br)o1 409365807 YOEAYNLLKWOAJQ-UHFFFAOYSA-N 428.217 4.146 30 40 IIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9065561 MDTMHMYSUKGTPE-NXLSWJSLSA-N 448.563 4.323 30 40 IIEB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1ccc(C#N)c(Cl)c1 9348963 ORPOQRHKJKVJFS-OAHLLOKOSA-N 431.945 4.336 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 9362751 DWVNYABWVQBECP-AZUAARDMSA-N 427.884 4.106 30 40 IIEB C=CCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 13401582 MJIPAIZINIDRMX-UHFFFAOYSA-N 446.878 4.165 30 40 IIEB CC(C)c1nc(N2CCN(C(=S)NC3CCCCC3)CC2)c(C#N)c2c1CCCC2 13756281 QXNZUCBGDLTPKS-UHFFFAOYSA-N 425.646 4.285 30 40 IIEB COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 14606512 CDWGZKAYHBBZSG-QHCPKHFHSA-N 439.581 4.127 30 40 IIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C 17187883 PIQMINCJUZPISQ-UHFFFAOYSA-N 434.477 4.154 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2)cc1OC 18196982 ALVPKSOFHAUAEJ-OYHNWAKOSA-N 436.899 4.364 30 40 IIEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2cccnc2)nc1C 19137690 LUSZWIPHPGDZPW-IBGZPJMESA-N 447.516 4.449 30 40 IIEB C=CCOc1c(CN2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)cccc1OC 19568245 PJPMCAUEJZPISB-UHFFFAOYSA-N 447.461 4.096 30 40 IIEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\NCc3ccc(F)cc3)S2(=O)=O)c1 20132873 RCGYRDOTUMLPTO-HZHRSRAPSA-N 436.508 4.298 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCC[C@H](C)C2)C1=O 20611175 LDAULIJEXPLQTR-CEABSUDRSA-N 439.508 4.266 30 40 IIEB biogenic CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 30823039 JPDIQCLMHNGORZ-RUZDIDTESA-N 449.526 4.495 30 40 IIEB N#Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Br)sc2c1CCCC2 35684136 HGRQUTDDFNBUHV-UHFFFAOYSA-N 428.315 4.094 30 40 IIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1cccc(OC)c1OC 97104922 AJWVXODHGISZKW-CVDCTZTESA-N 440.492 4.040 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@@H]2CC[C@H]2[C@@H]3CC[C@@H]3C[C@@H](O)CC[C@H]32)cc1 253617450 NPHBRGQDPLDKJW-HZVSGEIOSA-N 430.614 4.253 30 40 IIEB COC(=O)Cn1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c2ccccc21 408774757 QQDVSIXDDKNESU-ZDLGFXPLSA-N 425.897 4.359 30 40 IIEB Cc1c(N=C2S/C(=C\c3cccn3-c3ccc(O)cc3)C(=O)N2C)cccc1C(=O)O 409019737 XKCFIRAZNLZVLZ-KHSCPFDSSA-N 433.489 4.423 30 40 IIEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2cccc(Cl)c2C)NC1=O 409238300 MQGJMCPWWMSNQW-NDENLUEZSA-N 443.956 4.385 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)cc1C 409339379 USGNECMPQRFQJV-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CN(Cc1ccc([S@](C)=O)cc1)C(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1 563642934 PPQUWSIBUNGXHA-PMERELPUSA-N 444.000 4.214 30 40 IIEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531384220 WYHUVBMHQHULNJ-CICSQNLLSA-N 441.487 4.276 30 40 IIEB CNC(=S)N/N=C/c1ccc(OCCCOc2cc(C)ccc2C(C)C)c(OC)c1 4598890 XOJVDSMNSGLIAI-MFKUBSTISA-N 429.586 4.403 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC 9329127 HRRFMAVIZPYBEG-QFIPXVFZSA-N 439.508 4.097 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)c1 9422459 RDDIZSQMXUUDRH-KSEXSDGBSA-N 430.460 4.067 30 40 IIEB C=CCN1CCN(C(=O)CC2CCCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015619 SZTNEGIXUZHGGL-DEOSSOPVSA-N 431.580 4.344 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 102511850 ZVAGLMSCVQENSK-YDJIHCHBSA-N 429.900 4.115 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 104085276 ILNSFCNKSNXQKB-JBCNATCCSA-N 432.407 4.356 30 40 IIEB Cc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(C(N)=O)cc1 408965702 LPFGVIQLVCDWKT-UDWIEESQSA-N 434.496 4.224 30 40 IIEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O 409172950 NCZDZZYVHPGEQL-UDWIEESQSA-N 430.445 4.494 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1nccs1 1413202 IHRGNCGYRBOWJX-MRXNPFEDSA-N 441.852 4.488 30 40 IIEB C=CCn1c(SCC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1465385 SIICDYSQWYQVMU-CYBMUJFWSA-N 445.635 4.239 30 40 IIEB Cn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1 8636188 VAJMNRBHDHIMJR-NNWRFLSQSA-N 448.640 4.114 30 40 IIEB biogenic,in-vitro COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 9311927 OFZDXJZFPFONNF-NPMXOYFQSA-N 445.471 4.390 30 40 IIEB N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2Cl)cc1 9647062 KOHJWMBSTUBSRO-UHFFFAOYSA-N 443.887 4.082 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015534 UFXXCOGDRVKIAB-DEOSSOPVSA-N 443.522 4.217 30 40 IIEB O=C1/C(=C/NCc2ccccc2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575804 VZWVEZFZBIFEKS-UYRXBGFRSA-N 428.510 4.051 30 40 IIEB C=CCOc1c(Br)cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1OC 22111384 AWRCPSHYQLALAH-UHFFFAOYSA-N 448.346 4.082 30 40 IIEB C=CCc1ccc(OC[C@H](O)COc2cccc(C(=O)NCc3ccccc3)c2)c(OC)c1 30597145 BKEJXKZCCVUONO-HSZRJFAPSA-N 447.531 4.172 30 40 IIEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)C1 32124923 KBIPGDKPXMUJTH-AWEZNQCLSA-N 441.509 4.474 30 40 IIEB CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973902 YFCYIDJHWWAPCW-HATACVMWSA-N 436.942 4.030 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 104160655 NITVDNPEXGYTNS-HVESIFNPSA-N 426.881 4.431 30 40 IIEB Cc1cc(C(=O)O)ccc1/N=C/c1cc(Br)c(I)o1 408950148 DQKJODHXZZTLSS-OMCISZLKSA-N 434.027 4.404 30 40 IIEB CCOC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409106271 QTLOIAVBHIOLQV-LIMNOBDPSA-N 446.223 4.251 30 40 IIEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc2c(Cl)cc(Cl)cn12 2625886 DZQGVPFTQQTFIL-UHFFFAOYSA-N 436.324 4.084 30 40 IIEB COc1ccc(CCNC2=C(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1OC 4650627 YFXUFNVINKDUGH-UHFFFAOYSA-N 429.472 4.329 30 40 IIEB CC(=O)c1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 8873875 RJFNOEPOLYFMSI-YYDJUVGSSA-N 427.420 4.016 30 40 IIEB CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2 9236586 XAWMLCWWYLIGHN-SFHVURJKSA-N 444.557 4.074 30 40 IIEB N#Cc1c(NC(=O)COC(=O)c2cccc(Br)c2)sc2c1CCCCC2 9713712 IYWMFRFTGJZFSW-UHFFFAOYSA-N 433.327 4.447 30 40 IIEB CCCCn1c(=C(C#N)C#N)s/c(=C/c2ccc(-c3ccccc3Cl)s2)c1=O 12976094 NAGLMXSSZNEISW-YBFXNURJSA-N 425.966 4.118 30 40 IIEB C[C@@H](NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1 28215636 PCNOBOUVRATYCB-OAKZWBAKSA-N 432.549 4.263 30 40 IIEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21 32091832 MWWYXEKVSPQGQF-QHCPKHFHSA-N 427.489 4.292 30 40 IIEB COc1cc(/C=C2/Oc3c(ccc(O)c3CN3CCCC[C@@H]3C)C2=O)cc(OC)c1OC 37857670 UAOOACARZZJCKB-BBJIBYMTSA-N 439.508 4.409 30 40 IIEB N#CCn1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)c2ccccc21 59198442 SRDZTJCLDPOBDY-LICLKQGHSA-N 449.264 4.434 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220435517 SYCLGNUUSMJKFH-ZDUSSCGKSA-N 443.352 4.351 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 408622867 WNMCDEADVDLHHB-UHFFFAOYSA-N 436.533 4.394 30 40 IIEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccccc3Cl)nc(N3CCCC3)n2)cc1 8872746 VEKUIHSVOVRBMM-XKZIYDEJSA-N 438.879 4.223 30 40 IIEB CCOC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)cc1 12275761 NISSSRRNVUXYIG-NCELDCMTSA-N 433.493 4.177 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccc(OCc3ccccc3)c2)nc1 12546719 JHVNWMPOZWNMGW-PCLIKHOPSA-N 438.553 4.137 30 40 IIEB C=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3nccs3)CC2)c1=S 12774128 NCEHWZATDUIGEH-UHFFFAOYSA-N 433.006 4.157 30 40 IIEB C[C@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc(C#N)c(Cl)c1 18464528 ZGWJCENDAFNWLI-PWFBRDGFSA-N 447.274 4.220 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1ccccc1 20309984 ZXJHELPUJLKMRN-HSZRJFAPSA-N 436.552 4.319 30 40 IIEB CCCCCCCN1C(=O)/C(=C2\SC(=S)N([C@H](C)C(=O)O)C2=O)c2ccccc21 101168237 DFQDCGRWOYHWAG-VLUKHXRESA-N 432.567 4.048 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102649178 XUWBPXUYONHXKB-YDJIHCHBSA-N 449.850 4.265 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702937 WHCZHAGECCZYIS-QFIPXVFZSA-N 439.508 4.184 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O 1531332784 UWJHVAZROQIQQL-YDZHTSKRSA-N 443.345 4.155 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccccc2)cc1 702554 NCLSYGZFDKZOQY-LJQANCHMSA-N 448.500 4.446 30 40 IIEB COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1 2621274 WFKSEKUWIPXVTB-UHFFFAOYSA-N 428.495 4.252 30 40 IIEB COc1cc(C(=O)Oc2cc(C)c3c(c2)O/C(=C\c2cccnc2)C3=O)cc(OC)c1OC 9409797 FVTIYMWZZYZIKW-OCKHKDLRSA-N 447.443 4.251 30 40 IIEB CCOc1ccc(/N=C2\NC(=O)[C@H](CC(=O)c3ccc(Br)cc3)S2)cc1 13016643 YVUNOJNBKCBMRG-KRWDZBQOSA-N 433.327 4.340 30 40 IIEB Cc1ccccc1-n1nnnc1SCCC(=O)Nc1sc2c(c1C#N)CCCCC2 13117201 PHSBCORHGJEFCX-UHFFFAOYSA-N 438.582 4.294 30 40 IIEB CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1 17268855 GWGZCTVLGJUKTE-BZNIZROVSA-N 426.498 4.133 30 40 IIEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)ccc1O 20189804 NYVZJJRQIAYSJT-KRWDZBQOSA-N 432.505 4.337 30 40 IIEB C=C(C)CSc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 48253420 VCIDZJNUACSSBK-UHFFFAOYSA-N 441.047 4.301 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(-c3ccccc3)nc1-c1cccs1)[C@H]1C=C[C@H]2CC1 100367526 LBAJQQNSBUZYPU-MPDJYLNPSA-N 428.517 4.132 30 40 IIEB COC(=O)C[C@H]1S/C(=N\c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O 101379693 NQFYLORMCOORIQ-IPQBESIJSA-N 425.485 4.044 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1 102894534 VPVBTROYTJAODX-AYWGPLOBSA-N 436.552 4.237 30 40 IIEB CCOC(=O)C(=N/Nc1ccccc1)/C(C)=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 102946272 CHONSYOZAGPDFE-KRUVQQTLSA-N 437.378 4.433 30 40 IIEB CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)COc1ccccc1 408927977 ZCHKVBMSYOQDCU-OAHLLOKOSA-N 444.347 4.221 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 9007879 KYWJDSZNLHIZCW-MRJHHRETSA-N 442.943 4.112 30 40 IIEB CCCCCCCCOc1cccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 10708623 LEOMRBNCMYKBOF-UHFFFAOYSA-N 434.558 4.091 30 40 IIEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(Cl)cc1Cl 13004215 DMMKUZHOMHXQJP-UHFFFAOYSA-N 440.352 4.497 30 40 IIEB CC(=O)C1=C(C)Oc2ncn3nc(CO/N=C/c4ccccc4)nc3c2[C@@H]1c1ccccc1 13572417 LYRBLRGBLWTEBF-QCQFVGOUSA-N 439.475 4.062 30 40 IIEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1[N+](=O)[O-] 16678158 ZLABZBXYWJEJNO-NRFANRHFSA-N 448.475 4.133 30 40 IIEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)c2)c1 24927676 UDHYUYJFKMTCIM-UHFFFAOYSA-N 430.416 4.042 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc2ccccc12 102515982 AJWFHIOVDMJGTA-ZHHPLPSFSA-N 431.488 4.307 30 40 IIEB CC(/C=C\c1ccccc1)=N\NC(=S)SCN1C(=O)[C@H]2CC[C@](C)(C1=O)C2(C)C 103749489 BSDWPQGOMMDYPO-PQWWDEQPSA-N 429.611 4.452 30 40 IIEB CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@H]2C1=O 408729790 DBPYZHYSTABRBI-FYKNVYQJSA-N 438.483 4.096 30 40 IIEB CCOC(=O)c1c(-n2c(C)cc(/C=N/n3c(C)nnc3S)c2C)sc2c1CCCC2 408845017 JMLDOHFZKHWSKT-SSDVNMTOSA-N 443.598 4.282 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OCC 409031719 KMHGQDNYWQTVIR-HKWRFOASSA-N 436.533 4.100 30 40 IIEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 409071732 LCGRLMYIXJCFKT-UHFFFAOYSA-N 431.532 4.479 30 40 IIEB Cc1cc(N2CCOCC2)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409290842 NKMXSAHGTRCJDS-UHFFFAOYSA-N 430.552 4.471 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CCOC)c1C 409314215 RYDNPAZLQOIWQI-UHFFFAOYSA-N 445.361 4.058 30 40 IIEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 2222529 PQJKOJXEWWNTMN-JOGXUEJDSA-N 445.928 4.107 30 40 IIEB C=CCN1C(=O)/C(=C/c2c(Oc3ccc(F)cc3)nc3ccccn3c2=O)SC1=S 2405412 BQRYMGZCDIOVCA-VBKFSLOCSA-N 439.493 4.013 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 9357003 OKRLEJBKTYBITO-JOCHJYFZSA-N 440.515 4.000 30 40 IIEB Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3C#N)nc2s1 13564812 AJBNAVISDDJQPD-UHFFFAOYSA-N 436.518 4.010 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1Cl 16805652 BILDBOVVIPSSAQ-LJQANCHMSA-N 433.863 4.103 30 40 IIEB C=CCc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(OC)c1OCC(=O)O 59250331 OHKLMZAYYSJTDA-UNOMPAQXSA-N 438.505 4.087 30 40 IIEB C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OCC)cc1OC 79189181 XWTKNCJWGBWCGN-NFBKMPQASA-N 436.460 4.213 30 40 IIEB biogenic CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102713293 YQYVYNRTXDWTJK-HOGKFDNTSA-N 448.475 4.325 30 40 IIEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408725577 MDUDQDJPHNRFPV-YCJKFAHKSA-N 437.839 4.039 30 40 IIEB CC(C)OC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409403555 MRRHBRQFARUEMI-UHFFFAOYSA-N 441.487 4.276 30 40 IIEB N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCN(c2ccccc2)CC1 934560 QTOCVPKQQQOJKD-UHFFFAOYSA-N 439.313 4.214 30 40 IIEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1 3297656 OFQVYXGBKCFBHB-FCQUAONHSA-N 445.610 4.327 30 40 IIEB Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)c1 8824074 DWTQPYRWBMPEFF-UHFFFAOYSA-N 433.508 4.089 30 40 IIEB CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O 9296009 NWWCIQHTBBPQIX-OZQNAZOOSA-N 432.885 4.376 30 40 IIEB O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)NC[C@@H]1CCCO1 59474827 KBGYOKBTPRVYEB-RSFOSLOZSA-N 427.551 4.140 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc(Br)c2)no1 101101624 XSTIFXQJQKDGJX-SELCWUDQSA-N 439.265 4.372 30 40 IIEB COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409294744 BRJSRPJOJJBXMM-QGZVFWFLSA-N 433.508 4.267 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2c(C)noc2C)c1 3308720 ZTUBLLJBVWAXKI-UHFFFAOYSA-N 426.494 4.030 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 3315754 JYJVIJMSQSKLJS-QZTJIDSGSA-N 428.602 4.487 30 40 IIEB CC(C)(C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 4143007 CUWMKPPAOGUPHD-SLNYWTKHSA-N 426.498 4.354 30 40 IIEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1ccc(Cl)cc1 8711618 WOOQKOODHIVYLQ-CJTZNXQCSA-N 443.956 4.479 30 40 IIEB C=CCc1ccc(OC[C@H](O)COc2ccccc2C(=O)Nc2ccccc2)c(OC)c1 12854803 BCIWVQDFPUBRFE-OAQYLSRUSA-N 433.504 4.495 30 40 IIEB COc1cc(/C=N/OCC(=O)Nc2cccc(C(C)=O)c2)ccc1OCc1ccccc1 15315265 MBBMXWPRGFCDQU-CVKSISIWSA-N 432.476 4.466 30 40 IIEB C=CCN1CCN(C(=O)CC2CCCC2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015470 HJMOMQNZLMRBTE-VWLOTQADSA-N 431.580 4.344 30 40 IIEB Cc1nc(C)c(C#N)c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)n1 25961960 HPNDMVNHNQIFFT-UHFFFAOYSA-N 448.527 4.173 30 40 IIEB N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2coc(-c3ccc(Cl)cc3)n2)CC1 27105331 AHUYNMYKDCMDCB-UHFFFAOYSA-N 435.871 4.437 30 40 IIEB C=CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 53230136 PIVMKOIAUBJUEC-UNOMPAQXSA-N 425.462 4.195 30 40 IIEB O=C(N1CCN(C/C=C/c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97965633 UXRDBYFRZDYJHO-QPJJXVBHSA-N 448.329 4.312 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 101238436 YETCQLNOZJVQFP-KRWDZBQOSA-N 429.517 4.362 30 40 IIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223073410 BNPWFNYNNHBOFA-RUZDIDTESA-N 428.532 4.008 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O 408845896 MGEWUDMEGYAXHA-LICLKQGHSA-N 442.924 4.004 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1I 408901826 HNFIIPYXPNIVLI-SFQUDFHCSA-N 442.256 4.109 30 40 IIEB O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21)NCc1cccs1 409145603 QKNAZTMZCBMYOW-UHFFFAOYSA-N 426.497 4.482 30 40 IIEB CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 6149713 AMXVOGCPYPAVCB-OAQYLSRUSA-N 425.481 4.091 30 40 IIEB Cc1ccc(C)c(N2N=C(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)CCC2=O)c1 9223078 HKHYCORFFVPWQD-UHFFFAOYSA-N 429.505 4.420 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccccc4)nc3c1[C@H]2c1ccco1 9429804 KMRLMMIYKNJZOC-NRFANRHFSA-N 442.475 4.464 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC 9460850 MEWZUMFMSUUHEX-FQEVSTJZSA-N 434.448 4.092 30 40 IIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)c(OC)c2OC)C1=O 9721124 FUDSPMHSKJGUOS-LGMDPLHJSA-N 441.505 4.256 30 40 IIEB COc1ccc(N2C(=O)[C@@H](C)S/C2=N\S(=O)(=O)c2ccc3ccccc3c2)cc1 13843617 KAMSXCUDWKCLMN-NAJQJYEQSA-N 426.519 4.062 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 19831063 XETXDEDQPRBKSM-HXUWFJFHSA-N 430.907 4.399 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 20311052 BWLGKFWLDXQCBY-OQKWZONESA-N 435.549 4.067 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)N(C(C)C)C(C)C)nnc1[C@H]1COc2ccccc2O1 21603096 CYIHPQXBYLHWLY-QFBILLFUSA-N 430.574 4.103 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1 101314030 SKCPUTFAPNHQOB-ZHHPLPSFSA-N 426.472 4.268 30 40 IIEB COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1 102670201 YNIRQSSQSSDPQG-INIZCTEOSA-N 435.867 4.089 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1cccc(C)c1 102962462 OMZVIAVFGZEJFF-LRVSTDGRSA-N 439.537 4.159 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1C 103143813 QVNXBFLDVXHPOT-MOBKVPTQSA-N 438.524 4.027 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC 409124281 APEOPPOJDLYAAP-ATVHPVEESA-N 428.897 4.314 30 40 IIEB COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OC)c1 409297368 KYFVIHQDFXCNRP-UHFFFAOYSA-N 444.329 4.356 30 40 IIEB CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 825188 PCPHBMOULGACFE-PKNRUHJYSA-N 426.472 4.208 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1Cl 2442655 SNZJUMJTTALVQN-UHFFFAOYSA-N 442.928 4.302 30 40 IIEB C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1O 2982369 ZRYJVQCQDPXOPP-BOPFTXTBSA-N 442.924 4.004 30 40 IIEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 6500818 QBICIRSZVPCGAL-KHUIZHDGSA-N 441.553 4.464 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)o1 9041690 QKKOXPOOBJTZFB-MOBKVPTQSA-N 436.508 4.488 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 9302149 NTMSNPBILSTBKN-ZHHPLPSFSA-N 436.552 4.157 30 40 IIEB N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c1CCC2 11852311 JSCXTYODMUTWGJ-UHFFFAOYSA-N 449.557 4.112 30 40 IIEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)NCc1ccccc1 13842046 XVZZQZXGEKSNGA-UHFFFAOYSA-N 428.945 4.105 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1Cl 16732494 QCLDTPSRZDCROZ-FQEVSTJZSA-N 429.900 4.354 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 20981467 SYJWSWAWNZVOOS-UZLBHIALSA-N 436.537 4.120 30 40 IIEB Clc1cccc(/C=N/n2c(-c3cccs3)cs/c2=N\CCN2CCOCC2)c1 25391525 ZHDWDIXXDWWDCW-QCJFIOECSA-N 433.002 4.047 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458951 UKCPAFWSFCQJIG-NRFANRHFSA-N 437.423 4.214 30 40 IIEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(OC)ccc3OC)n2)cc1 33011184 WJPPDDKGNDQBDU-UHFFFAOYSA-N 435.505 4.377 30 40 IIEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1 59523054 RRBJCRPHGVDJQE-OAGSKABVSA-N 446.529 4.001 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928144 RRLHBZQSHXFNQP-JOCHJYFZSA-N 439.508 4.097 30 40 IIEB COc1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1[N+](=O)[O-] 408742748 SNDXCTXHIXLWLZ-NVNXTCNLSA-N 434.271 4.258 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 408780162 UGXGVFKAKXZKAM-RIYZIHGNSA-N 449.677 4.325 30 40 IIEB O=C(O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384103 UXHWTCAGJOQFQZ-DHRITJCHSA-N 433.851 4.063 30 40 IIEB C#CCOc1ccc(-c2nnc(Nc3ccc(OCC(=O)NC)cc3)c3ccccc23)cc1 2377635 RIFPFKUKJYGIAM-UHFFFAOYSA-N 438.487 4.177 30 40 IIEB COc1ccccc1-n1cnnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 2628544 CYRGZGWJSDTGQX-ZDUSSCGKSA-N 439.566 4.065 30 40 IIEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COCC(F)(F)C(F)F 2789561 IRVIZZNAEVJESR-TXNBCWFRSA-N 442.385 4.245 30 40 IIEB Cc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2cccc(Cl)c2)n1C 3504325 YJCFUBPFWJGSQI-UHFFFAOYSA-N 425.945 4.483 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1 9357203 VCCJMTPYRURVLM-OAQYLSRUSA-N 427.472 4.228 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cccs1 12561429 ZLZISLBHBAVXEB-DEDYPNTBSA-N 446.510 4.302 30 40 IIEB CCc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 13150917 QGXRNGSGLCGRMX-UHFFFAOYSA-N 432.549 4.236 30 40 IIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 14135050 RWBIOYKSAAKHOV-LQDNNDEMSA-N 447.412 4.455 30 40 IIEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)C[C@H](NC(C)=O)c3cccs3)c2)c1 22900089 FJMUHVFGNYAZBZ-QFIPXVFZSA-N 446.528 4.141 30 40 IIEB N#Cc1cccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1 38693426 VWOBKTMLJBALFV-UHFFFAOYSA-N 435.480 4.091 30 40 IIEB O=C(O)[C@@H](/N=C(\O)CCCCC/N=C(\O)N1CCn2c1nc1ccccc12)c1ccccc1 82059858 YCKLUOVLDFYRCC-NRFANRHFSA-N 449.511 4.113 30 40 IIEB biogenic Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc21 2247020 UDCPXGUXCLQJTD-OCSSWDANSA-N 448.530 4.330 30 40 IIEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 2641453 MMCQXGJANYSTOY-NRFANRHFSA-N 443.960 4.386 30 40 IIEB C#CCOc1ccc(/C=C2\C(=O)N(CC)C(=S)N2c2ccc(OCC)cc2)cc1OC 5947754 DOHLDAPYOPMGOR-HMMYKYKNSA-N 436.533 4.100 30 40 IIEB C=CCNC(=S)N/N=C/c1ccc(OCCCOc2cccc(C)c2C)c(OC)c1 6302600 OEIMZSGTUPONQY-PCLIKHOPSA-N 427.570 4.144 30 40 IIEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1 10232984 QRKPHJNPCSMHAJ-CCVNUDIWSA-N 435.491 4.313 30 40 IIEB C=CCN(C(=O)Cn1cnc2sc(C)c(C)c2c1=O)c1nc(-c2ccccc2)cs1 13006901 WYFKOGZARISGEK-UHFFFAOYSA-N 436.562 4.418 30 40 IIEB CCOc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1 19852263 IKCOSNLQHDPTNO-UHFFFAOYSA-N 435.534 4.265 30 40 IIEB CCN(c1ccccc1C)S(=O)(=O)c1nnc(/N=C(\O)c2ccc(Cl)cc2)s1 20486685 ZBDLIYJGBAJWNE-UHFFFAOYSA-N 436.946 4.351 30 40 IIEB C=CCn1c(SCC(=O)NC[C@H](c2ccccc2)N(C)C)nnc1C1CCCCC1 32910819 GZKSQUWEUKIVKJ-HXUWFJFHSA-N 427.618 4.023 30 40 IIEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1 33729972 VRQXBMIIKSZISJ-PUGVQKEDSA-N 442.493 4.035 30 40 IIEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OCC)c1 108252451 XAJZVRXPVQLJCM-SSDVNMTOSA-N 436.921 4.044 30 40 IIEB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(/C=N/O)c2ccccc21 408731592 NUNVTOGUQGYNJV-JEZXTIQISA-N 428.875 4.351 30 40 IIEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)c(Cl)c1 408742306 QNZRFWRRDCRDAY-CGYLCNSDSA-N 426.712 4.413 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCC(=O)O 409215301 XBKAQXJKVWGKRI-CFDPHTCUSA-N 440.949 4.291 30 40 IIEB N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409282751 NSPKVBSKBRXPLG-UHFFFAOYSA-N 431.452 4.137 30 40 IIEB CC1(C)C=C(CN2CCOCC2)c2cc(F)cc3c2N1C(=O)/C3=N/c1ccc(Cl)cc1 575473167 KMYQOLIYEOEHMJ-SZXQPVLSSA-N 439.918 4.454 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13080571 GLTQCIHVLZUHCT-LFPIHBKWSA-N 447.535 4.260 30 40 IIEB O=C1C[C@H](c2c(F)cccc2Cl)[C@H](n2cncn2)C(O)=C1[C@@H]1NCCc2ccccc21 13598823 ADLQZXHMGGBTEF-RTOPAQNCSA-N 438.890 4.067 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 20264797 PNWPZGXSNTWOIB-OAQYLSRUSA-N 442.581 4.457 30 40 IIEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1 409058191 IYBBWRJCVLZLJI-UYRXBGFRSA-N 442.924 4.052 30 40 IIEB C#CCOc1ccccc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O 409325003 VVYQOKDPRYKREV-UHFFFAOYSA-N 438.325 4.396 30 40 IIEB O=C(C[n+]1cccc(C(=O)Nc2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1 1882112 DBYNPBSEYSAOIS-UHFFFAOYSA-O 436.491 4.362 30 40 IIEB C#CCSc1nnc(-c2cccn(Cc3ccc(Cl)c(Cl)c3)c2=O)n1CC=C 3052106 STQSSSXXNSUDTI-UHFFFAOYSA-N 431.348 4.373 30 40 IIEB O=C1C=CC=C2[C@H]3C[C@@H](C[C@@H]12)CN(c1nc(Cl)nc(NCCC2=CCCCC2)n1)C3 4580802 BBGIVEMFBHJTPL-JENIJYKNSA-N 425.964 4.355 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 9715928 LYHAQTFGUWGJTA-UHFFFAOYSA-N 442.928 4.287 30 40 IIEB COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O 12321947 WWCQCVKKSOVESX-XCLFUZPHSA-N 438.871 4.417 30 40 IIEB COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cccnc2)C4=O)cc1OC 20649258 GKAFQFMARDAAIO-RMORIDSASA-N 430.460 4.067 30 40 IIEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1Cl 27528483 UHNLIJCMONTDRX-FGEXJBCWSA-N 427.887 4.398 30 40 IIEB CN(C)/N=C(/CCN1CCCC1)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104295962 IJVKYQVRLPWEOY-KCRRDYLISA-N 433.552 4.424 30 40 IIEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC#N 106745851 ZPRJALUQKXXKGR-UNOMPAQXSA-N 439.449 4.132 30 40 IIEB CC(C)c1ccc(C#N)c(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)n1 215747772 ABPVVLYRTVEGKJ-UHFFFAOYSA-N 438.553 4.408 30 40 IIEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2cnn(C)c2)CC1 257328597 XGJAMUAVFQKQEX-UHFFFAOYSA-N 434.609 4.276 30 40 IIEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccccc1 408880755 KTDWKFVVYGSUOE-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1I 409016867 UAJANRJUYCUIEE-KBVGCWLLSA-N 441.290 4.138 30 40 IIEB CN(Cc1ccc([S@@](C)=O)cc1)C(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1 563642954 PPQUWSIBUNGXHA-SSEXGKCCSA-N 444.000 4.214 30 40 IIEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1 1081801611 AGVFQGJATWQOII-GWJWUGQSSA-N 442.423 4.236 30 40 IIEB C=CCN(CC=C)C(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6016112 YONICELIYUIGPR-UHFFFAOYSA-N 435.343 4.064 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)ccc3OCC)cc21 9171368 HPCYVKMHOKLJSX-UHFFFAOYSA-N 444.553 4.132 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 9443009 QPTLEYVKUYHKSV-RGVLZGJSSA-N 445.328 4.378 30 40 IIEB C=CCN(Cc1cn2cc(Cl)ccc2n1)S(=O)(=O)c1ccccc1C(F)(F)F 9643222 PAAGTJLWTVJNOP-UHFFFAOYSA-N 429.851 4.383 30 40 IIEB CCO/N=C(\C)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C 12858837 ZYKCIVANWHFSBJ-HZHRSRAPSA-N 444.329 4.278 30 40 IIEB COc1cc(OC)c([C@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc1OC 13567872 GIMGULFEABAZID-QGZVFWFLSA-N 425.456 4.379 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1 15952577 BRLAQJITDTTWID-QFIPXVFZSA-N 449.507 4.242 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1OC 18198769 KOXYWXJIUMFQER-NRFANRHFSA-N 449.536 4.005 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)cc1 20081036 ZNTSIOGJFVVGTL-NRFANRHFSA-N 429.428 4.176 30 40 IIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OC[C@@H]2CCCO2)c1 21838685 SUXPTFYRPPIOEN-IBGZPJMESA-N 435.929 4.057 30 40 IIEB CCOc1ccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1OC 22028097 GTUULVAHTGTAAV-WGOQTCKBSA-N 429.476 4.265 30 40 IIEB COc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 59600002 AORDREBCUWZWIO-JSDDMWTDSA-N 447.310 4.390 30 40 IIEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1nccs1 100005500 HPMPCQIJDCRMDH-DEDYPNTBSA-N 447.343 4.220 30 40 IIEB COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1O 252626604 RBXGDKKYWQLZGY-UHFFFAOYSA-N 445.067 4.280 30 40 IIEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2C12CC2 408728579 PAROGVDHHGNODU-CSQCWSPUSA-N 437.839 4.039 30 40 IIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)cc3O)cc12 409282128 MNQLVQKVJZIOOK-UHFFFAOYSA-N 427.416 4.112 30 40 IIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O 409283695 SMKPFMWVPABZRA-UHFFFAOYSA-N 449.507 4.269 30 40 IIEB CN(C)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(O)c1 1531219148 OLRQOSOWQXFUQH-FMCGGJTJSA-N 443.345 4.110 30 40 IIEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2703608 LLKGVCMQGNNHGK-IBGZPJMESA-N 431.473 4.268 30 40 IIEB COc1ccc(C(=O)[C@@H]2[C@@H](c3cccnc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 8809729 LMYHKYHHKLUDGB-SDHSZQHLSA-N 432.483 4.374 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 8893365 BBZXKKPLMYYQIG-AYWGPLOBSA-N 434.536 4.015 30 40 IIEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1cccs1 9216028 RNUJKTAUFGGGHG-BMZJSHLCSA-N 441.365 4.395 30 40 IIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C)cc2)cc(OC)c1OC 9446408 UEIOCTLBSFTYFJ-MWTRTKDXSA-N 446.507 4.028 30 40 IIEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1 9846322 XDALYMUYUVDKPF-VWOFGYOZSA-N 439.537 4.070 30 40 IIEB Nc1nc2n(n1)[C@@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18200674 VMLUUVSFVYVBSU-DIFFPNOSSA-N 447.442 4.236 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O 19015656 LTJHVKSKLHEWAZ-RUZDIDTESA-N 439.559 4.007 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 33834326 QIWZBLACHHEIOT-HNDQOOCDSA-N 445.943 4.295 30 40 IIEB CN(Cc1ccccc1)[C@@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 89361347 VHTDGRUUGOPEOJ-HXUWFJFHSA-N 436.625 4.424 30 40 IIEB Cn1ccnc1CC1CCN(C(=O)Nc2cccc(C(=O)Nc3cccc(C#N)c3)c2)CC1 95430999 ZZRHTJMQHFKGKC-UHFFFAOYSA-N 442.523 4.031 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 102871197 GNBBUTWJHHHHRR-HOGKFDNTSA-N 448.475 4.407 30 40 IIEB COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc(OC)c1O 253404157 HRWUCBPYVWTHLA-LYUVJKPTSA-N 444.439 4.467 30 40 IIEB C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O 263605417 PSDYWXVFQWCFEU-VSVCSVRZSA-N 434.532 4.281 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)cc1C 409338207 FSPMXWXBQSGBNZ-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB C#CCOc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531131575 BXMFFVISMFHHQE-OYKKKHCWSA-N 438.325 4.351 30 40 IIEB C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCC3 707033 PHYCWKYSUVFVMB-UHFFFAOYSA-N 429.542 4.393 30 40 IIEB COc1cc(C#N)ccc1OC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8825733 OGKIQFCZVDSPFG-UHFFFAOYSA-N 449.385 4.316 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)SC1=S 9514030 DEYHEYIGWOTESJ-AQTBWJFISA-N 431.560 4.150 30 40 IIEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc(Br)c1OCC#N 13914613 BLGFYWNMDONJJW-WJDWOHSUSA-N 444.310 4.252 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 16732512 XBMGDTSATKREHQ-XMMPIXPASA-N 448.563 4.480 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(C)s2)cc1OC 18200521 HFNCOBYXLHFOAT-ZUOKHONESA-N 437.521 4.461 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1 20133493 FKOMXNHPUBNAHI-JOCHJYFZSA-N 433.508 4.138 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 20190929 IAJQLELTTFMGEU-HSZRJFAPSA-N 436.552 4.314 30 40 IIEB O=[N+]([O-])c1ccc2nc(/N=C(\O)NC3(C(F)(F)F)Oc4ccccc4O3)sc2c1 26771056 TWJUPKBHDMKNRO-UHFFFAOYSA-N 426.332 4.027 30 40 IIEB C=CCOc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 40017343 RPLPLLBUQOXWQD-UHFFFAOYSA-N 435.446 4.026 30 40 IIEB CC(C)c1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101316663 TVXNXQDFMMGVSU-KDAGDKNYSA-N 442.606 4.044 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3F)ccc2O1 102677430 XOFDFZAWUOLBQZ-NMSSPVSYSA-N 444.462 4.166 30 40 IIEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 218525877 VVWQFLDIOQTUMC-UHFFFAOYSA-N 434.945 4.332 30 40 IIEB N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 222894677 FBMVZKDUYDIXME-UHFFFAOYSA-N 445.544 4.271 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc(C)c(C)c2c1=O 2372237 UMMJTFFSEJTEMY-UHFFFAOYSA-N 429.567 4.309 30 40 IIEB COc1ccc(C)c(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)c1 9427364 ISGIEUVJSXTPEZ-UHFFFAOYSA-N 433.489 4.397 30 40 IIEB CC[C@@]1(C)NC(=O)N(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C1=O 9634384 JFJHIBVTRFGVTK-FYWXSZBBSA-N 427.464 4.340 30 40 IIEB Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccccc1 23079664 OGLCATJXHPTJDX-GOSISDBHSA-N 429.476 4.375 30 40 IIEB C=CCSc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C 29785351 BKDGSGFWKPFZCO-DEOSSOPVSA-N 435.549 4.292 30 40 IIEB N#Cc1cccc(CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 71327607 ZHGGJMUUQZFQSQ-UHFFFAOYSA-N 433.514 4.399 30 40 IIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223073475 BNPWFNYNNHBOFA-VWLOTQADSA-N 428.532 4.008 30 40 IIEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C2CCCCC2)cc1 226061272 CMZMKXMWEUWEMO-UHFFFAOYSA-N 425.554 4.023 30 40 IIEB C#CCOC(=O)c1ccc2[nH]c(-c3cc(I)ccc3Cl)nc2c1 226236403 VLODQDMAXXCFSM-UHFFFAOYSA-N 436.636 4.278 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3nc4ccccc4[nH]3)cc2)c([N+](=O)[O-])c1 408764120 LIGZCAGFYWJTHQ-WSDLNYQXSA-N 432.396 4.404 30 40 IIEB C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl 409299079 QRGVFFZGZKPSGX-UHFFFAOYSA-N 444.716 4.269 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccc(OC)cc1 409339221 FUFPYNOXTSWKKU-UHFFFAOYSA-N 439.497 4.087 30 40 IIEB CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc(C#Cc3cnc4ccc(Cl)cn34)n2)C1 2037844048 LYJUVYKTNZPDTL-HXUWFJFHSA-N 438.915 4.091 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2scc(-c3ccccc3)c2c1=O 1094837 VMXXFXYGBYGAAA-UHFFFAOYSA-N 438.534 4.338 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Cl)c2)cc1 8914431 YDKPXTUMDUEGMT-IBGZPJMESA-N 435.867 4.312 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3F)ccc2O1 9124709 LWSSPIADDXKRPP-WNSKOXEYSA-N 444.462 4.323 30 40 IIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2cccs2)c1 9633246 NMZXXQUBMJRVIO-UHFFFAOYSA-N 442.562 4.068 30 40 IIEB C#CCOc1ccc(CN2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)cc1OC 12154643 SVLRCLQOGCGTMY-UHFFFAOYSA-N 447.583 4.009 30 40 IIEB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCS/C2=N/c2ccc(OCC)cc2)c1C 12555722 FTONMWCGLBGFLB-ZNTNEXAZSA-N 429.542 4.126 30 40 IIEB COc1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1 13050918 NGWZGKDKWWRJEW-LQUAGZSJSA-N 446.532 4.251 30 40 IIEB COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)N(CCC#N)CCC#N 22166531 TXFJDNQBNJNMKY-UHFFFAOYSA-N 445.548 4.296 30 40 IIEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@H]1COc2ccccc2O1 31174675 QCHDDUVALLYINF-FQEVSTJZSA-N 436.556 4.192 30 40 IIEB CCc1c(-c2ccc(Br)cc2)n[nH]c1NS(=O)(=O)c1ccc(C#N)cc1 83817675 SFNMEYIMLRGHJS-UHFFFAOYSA-N 431.315 4.074 30 40 IIEB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(C#N)cc3)c3ccccc3C2=O)cc1 103005224 WGABGQLUYIUAKI-KQWNVCNZSA-N 437.455 4.375 30 40 IIEB C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224789842 PKTXEISWPRUWMZ-UHFFFAOYSA-N 438.889 4.115 30 40 IIEB Cc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc(C#N)c(C#N)c3)c2)cc1[N+](=O)[O-] 1852389 IARQWZLKEXNGII-UHFFFAOYSA-N 441.399 4.479 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302463 OVQBVCVWASZYKN-UHFFFAOYSA-N 443.598 4.464 30 40 IIEB CCNC(=O)C[C@@H]1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O 9846394 CVYFMBVHVNFTCR-NWIBBQCFSA-N 445.972 4.049 30 40 IIEB CSCCc1[nH]c(NC(=O)CSc2nc(C)c(Cc3ccccc3)[nH]2)c(C#N)c1C 12372028 ACCVRNQRKBEVDP-UHFFFAOYSA-N 439.610 4.453 30 40 IIEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccc(Br)c1 27023794 CZWWCUIOZIYLFX-UHFFFAOYSA-N 432.314 4.142 30 40 IIEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 35362903 KKVDKSOFYJZVBN-ZVBGSRNCSA-N 427.313 4.299 30 40 IIEB Cc1cccc([C@@H]2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@H]2COS(C)(=O)=O)c1C 36638777 YEECGHCGMDONKV-QSFXBCCZSA-N 443.348 4.317 30 40 IIEB Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)C[C@@H]2C)c1 57380022 PRAKNMCMUCYNKL-SNBLZRPZSA-N 438.612 4.031 30 40 IIEB biogenic Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)no1 101062660 JNKBERDBXHZOHF-GHNGSUTGSA-N 439.265 4.372 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102892443 FIHPKVIXYRLVGH-SBXHHDGASA-N 441.483 4.388 30 40 IIEB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1 224324418 LFSCMRQWSJBEDE-UHFFFAOYSA-N 449.532 4.147 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224476545 WWZRRQWUQJAVCI-UHFFFAOYSA-N 448.588 4.344 30 40 IIEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(=O)OC 409096999 LSIQRYVPPLMCJV-AUEPDCJTSA-N 441.362 4.010 30 40 IIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)cc(Cl)c1OC 716181 DZUGVUQTGQNFII-HNNXBMFYSA-N 440.323 4.492 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccn1 2384988 MSZLDEBJUQHOTG-UHFFFAOYSA-N 444.358 4.328 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 6443168 FAFUYSQBPAULSL-LFPIHBKWSA-N 447.535 4.260 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9186620 DTAJRBTWTHEOAA-MRJHHRETSA-N 442.943 4.112 30 40 IIEB Cc1cc(C)n2nc(CCCNc3nc(C(F)(F)F)nc4ccccc34)c(C#N)c2n1 32913369 CZWWJAHCHUEBNI-UHFFFAOYSA-N 425.418 4.225 30 40 IIEB CCN1CCN(c2oc(-c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)nc2C#N)CC1 36367127 GLXSSYAFNDOVLO-UHFFFAOYSA-N 440.503 4.437 30 40 IIEB N#Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 225843831 RPECJFSGFHTTHG-UHFFFAOYSA-N 437.908 4.215 30 40 IIEB C=CCn1c(SCC=C(C)Cl)nc2ccc(I)cc2c1=O 2049406302 ADUHCLHRRCUIPG-UHFFFAOYSA-N 432.714 4.422 30 40 IIEB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CNc2cccc(C#N)c2)cc1OC 10037821 RQLFVHLXZVORGV-HXUWFJFHSA-N 446.532 4.427 30 40 IIEB O=C(O)C(=O)/C=C(\NN=C(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 12375843 JPRBQZYYWBORAC-HKWRFOASSA-N 449.304 4.486 30 40 IIEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccccc1 12421195 CSKFGPCPSZPRCE-UHFFFAOYSA-N 436.537 4.390 30 40 IIEB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1/N=C/Cc1ccccc1 12662744 SFFBZQJOKBUFFV-GETMPGKLSA-N 448.526 4.081 30 40 IIEB biogenic COc1ccc(-n2c(SC[C@@H](C#N)CCC#N)nc3sc4c(c3c2=O)CCC4)cc1 12780828 LLSXLLSSUHKXFP-CQSZACIVSA-N 436.562 4.480 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 14011100 SEAWSXIUTWQBPD-DHDCSXOGSA-N 447.274 4.233 30 40 IIEB COc1ccc(C2=C[C@@]3(c4ccccc4)Nc4cc(C#N)c(C#N)cc4N3C(=S)N2)cc1 85408672 MXJBEYXPLOJJMA-RUZDIDTESA-N 435.512 4.453 30 40 IIEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc2c(c1)OCO2 100938239 XBGHSTMJOPFYBQ-LRWZUSMTSA-N 431.901 4.049 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 104128729 WUMHETUVXCHIHB-JBCNATCCSA-N 432.407 4.356 30 40 IIEB COCc1cc(C)nc(N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)c1C#N 409005560 FEXPLDASVIKIMQ-MZJWZYIUSA-N 443.507 4.180 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1 409312191 DTRLIQMJNYLLDF-UHFFFAOYSA-N 427.346 4.450 30 40 IIEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409370960 ALISJVAWHWHKMW-UFFVCSGVSA-N 426.767 4.499 30 40 IIEB COC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1835832 AGRJDWBLNSSGEW-OAQYLSRUSA-N 425.535 4.412 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1 9272877 ZHCRISHGDRFXRQ-OXQOHEQNSA-N 427.884 4.106 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/C(Cl)=C/c2ccccc2)c([N+](=O)[O-])c1 12311356 UIUSNDRBKMUBHC-VUJNTXNFSA-N 436.921 4.303 30 40 IIEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cc2ccccc2o1 12496875 ZZMKGAJVVHKAFO-KGENOOAVSA-N 430.486 4.208 30 40 IIEB C=CCn1nc(C)c(-c2cc(C(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)[nH]n2)c1C 19578217 HUJQARBRWRIDOC-DEOSSOPVSA-N 449.555 4.364 30 40 IIEB COc1ccc(/N=C2\S/C(=C/c3ccc(Cl)cc3)C(=O)N2N2CCOCC2)cc1 105804138 UABVIQQYYQJPDI-ZIGJTDFESA-N 429.929 4.200 30 40 IIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223275588 WXBUQWHAXSYEHV-AREMUKBSSA-N 442.559 4.180 30 40 IIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 408728587 PFKIMJTUAGNPJM-URFUVCHWSA-N 427.887 4.264 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1 409327336 JDRIELFAIRANHN-SFHVURJKSA-N 449.580 4.303 30 40 IIEB CCOC(=O)CSc1nc2c(c(-c3ccc(OC)cc3)c1C#N)-c1ccccc1C2=O 1008935 QXINOZHIOMFXOR-UHFFFAOYSA-N 430.485 4.495 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nc2ccccc2c1=O 2616631 KSUNHXCFVPRXBV-INIZCTEOSA-N 425.554 4.183 30 40 IIEB O=C1C(Br)=CC(=Nc2ccc(O)c(Br)c2)C=C1Br 4416656 ANLBPVIJTRIDRB-UHFFFAOYSA-N 435.897 4.368 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 9272335 JAIZOKCKMKFBRF-HSZRJFAPSA-N 442.471 4.437 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 9424199 OZSBEWGNHDZXPJ-HSZRJFAPSA-N 445.446 4.375 30 40 IIEB COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1 12322462 VPTUZPMVNOEBCF-ZSEKCTLFSA-N 436.443 4.205 30 40 IIEB C=CCn1c(C)nnc1SCC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC 21184293 OORHJHJEGBKRKM-UHFFFAOYSA-N 442.566 4.409 30 40 IIEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1Cl 27528482 UHNLIJCMONTDRX-QQNJPBSNSA-N 427.887 4.398 30 40 IIEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2cccc(OC)c2o1 33725394 MCVPMIIZASZRFO-UHFFFAOYSA-N 448.548 4.337 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 218224317 LGSDRKUDJVWWJE-UHFFFAOYSA-N 436.533 4.394 30 40 IIEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 225010342 RBOQJEXLVFDROK-UHFFFAOYSA-N 431.695 4.392 30 40 IIEB Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\Nc3sc4c(c3C#N)CCCC4)C2=O)c(C)c1 408527698 GFOARNLGUAZCPS-GZTJUZNOSA-N 434.521 4.003 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)ccc1OC 409060616 VJQQYUKBFXTBKH-NMSSZPRHSA-N 426.494 4.416 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc(Cl)c1)[C@@H]1C[C@@H]31 409092769 WMDWWJLBXSXZRX-JHSBMOBLSA-N 432.907 4.306 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)c(OC)c1 524729634 BEBONSYNSWHQBI-SNINMWPCSA-N 444.439 4.467 30 40 IIEB biogenic C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3345443 VSWKIJIHJXSKSN-GFCCVEGCSA-N 438.837 4.128 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)o1 4763585 IGEFJQVZRHRHQP-OEVHLYDDSA-N 441.524 4.077 30 40 IIEB CCN/C(=N\c1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 8429923 WZCJPTTUDBUIPK-SFHVURJKSA-N 431.945 4.401 30 40 IIEB CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)nc1C 13503468 VWJPBYDJVMRALF-UHFFFAOYSA-N 426.523 4.087 30 40 IIEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1OC 16768435 NKGCGVQWEWPVPW-PKNBQFBNSA-N 430.508 4.056 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)cc1 20193444 IKYVWUOYBWWPDQ-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1Oc1ccccc1 34887540 BCVGIQZNSYGIIU-UHFFFAOYSA-N 435.505 4.202 30 40 IIEB CCCCc1ccc(NC(=O)/C(=N/Nc2cc(C(N)=O)c(Cl)cc2Cl)C(C)=O)cc1 100164395 QLFGJWZUYQGYBF-ZXVVBBHZSA-N 449.338 4.431 30 40 IIEB O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069967 BKVRMYAMJJNODT-WOOAAIBNSA-N 435.277 4.470 30 40 IIEB CCCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102475069 RCDYBMRXNGZCAZ-HFTWOUSFSA-N 445.910 4.024 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccco1 102520118 LPSQKSXEDHBWIN-GHNGSUTGSA-N 446.290 4.295 30 40 IIEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)cc1 115043806 VILIJJSYJDKMTM-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)cc1)S(C)(=O)=O 225155261 JXRHTFYBKABSSD-OAQYLSRUSA-N 442.581 4.451 30 40 IIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(I)c1 226333147 HCSOOQYTGXLAST-PKNBQFBNSA-N 432.257 4.368 30 40 IIEB COc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCC(=O)O 408732384 QKBVXHIDUYHNJC-VVAXDPKNSA-N 440.271 4.180 30 40 IIEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1O 409160039 SDIGWALUQLHZOM-LZYBPNLTSA-N 445.294 4.271 30 40 IIEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)cc1OC 626213 LCMCPUUPCCIYQY-HXUWFJFHSA-N 439.489 4.179 30 40 IIEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1 2193276 QSZLHAUGPAYHTP-CVKSISIWSA-N 441.516 4.190 30 40 IIEB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 2624597 GVXPXEHBLDMCNM-UHFFFAOYSA-N 425.897 4.289 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2cc(Cl)ccc2c1=O 8761018 YLXNZORKHHWPPZ-CQSZACIVSA-N 442.972 4.421 30 40 IIEB Cc1sc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C 10813665 XTVOCDSDOSLPDS-CYBMUJFWSA-N 444.003 4.133 30 40 IIEB CCOCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccccc1 13881333 GLUIJIVMYVOJLW-NNSJDREZSA-N 426.494 4.064 30 40 IIEB C=CCN1CCN(C(=O)c2csc(C)c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19571857 ASAGFFZFQPJMMH-QFIPXVFZSA-N 445.588 4.448 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 101288043 YRCSFQGRQARWTH-JBCNATCCSA-N 434.423 4.313 30 40 IIEB COCC/N=c1/scc(-c2ccco2)n1/N=C/c1cc(Br)ccc1OC 103459595 ISJRRLBCAKIDAH-VBCBBWKMSA-N 436.331 4.010 30 40 IIEB CC/N=C1\S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1CC 408855987 HOZAZZHGEDWOCT-PTTHNCPPSA-N 434.153 4.229 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)NC1=S 408903209 VRANKMPAKYURPQ-RVDMUPIBSA-N 447.343 4.385 30 40 IIEB O=C1NC(=Nc2ccc(Cl)c(C(=O)O)c2)S/C1=C\c1ccc(Br)o1 408990560 ODRDHCGVGLCSFG-WDZFZDKYSA-N 427.663 4.285 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccccc2Cl)c1 409077847 GCEUJZOXGSDEAD-QSRJGDSBSA-N 432.907 4.306 30 40 IIEB C#CCOc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OCC 409394118 VXFVRROCMMOCLF-NDENLUEZSA-N 438.936 4.138 30 40 IIEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccco2)nc1C 3643566 JSUXDTGKBDHPHC-QGZVFWFLSA-N 448.456 4.244 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 9312184 XGCUODBJFDHEIA-OYHNWAKOSA-N 430.460 4.085 30 40 IIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)nc1C 17180318 VJFOVDJYXSKPNH-HNNXBMFYSA-N 440.502 4.083 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O 18069106 QIBXWDSIGWHLAW-JOCHJYFZSA-N 430.460 4.277 30 40 IIEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(OC)cc4)sc3C)cc21 19820239 SHXUTMIJAYXOBK-UHFFFAOYSA-N 435.505 4.291 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1 20289238 JQLWNMIZPBYERW-MHECFPHRSA-N 448.563 4.320 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(F)cc1 33554977 USZAUJVVCJLXCI-UHFFFAOYSA-N 442.516 4.230 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1sccc1C#N)CC2 35380449 GNHALJFZVWFVED-QHCPKHFHSA-N 433.533 4.223 30 40 IIEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1 59523059 RRBJCRPHGVDJQE-VREDEMFMSA-N 446.529 4.001 30 40 IIEB C=CCOc1cccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c1 219180611 BPLUETYGPXOMGF-UHFFFAOYSA-N 446.528 4.429 30 40 IIEB CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/O)c2ccccc21 408729791 DBPYZHYSTABRBI-JWWWYMHVSA-N 438.483 4.096 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2 408812516 NBXZRLXSGPIADX-JAIQZWGSSA-N 439.489 4.398 30 40 IIEB CCOc1cc(/C=N/Nc2nc(C)c(C)s2)ccc1OS(=O)(=O)c1ccccc1 408957600 VFHZQKCHBHEWKQ-FYJGNVAPSA-N 431.539 4.372 30 40 IIEB Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C#N)c1C 933604 XZKAHRMBFKDBMP-UHFFFAOYSA-N 447.973 4.328 30 40 IIEB COc1ccc(/N=C2\S[C@H](C)C(=O)N2S(=O)(=O)c2ccc3ccccc3c2)cc1 3242573 LDJGHMMGSSACKU-NAJQJYEQSA-N 426.519 4.189 30 40 IIEB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N 8396563 SEMLZSAPVHBXFG-VBKFSLOCSA-N 434.359 4.084 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc2ccccc12 20028988 MJDRNAFGILWDRT-OTPBECDQSA-N 433.504 4.016 30 40 IIEB COc1ccc(CN/N=C/c2ccc(OCc3cccc(C#N)c3)c(OC)c2)cc1OC 20196426 VIFIIWUHECJWNN-LQKURTRISA-N 431.492 4.287 30 40 IIEB CCOc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)cc1 32984306 GVJDVPWWZJFTNE-UHFFFAOYSA-N 449.484 4.464 30 40 IIEB C#CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 59105849 BCLSCISAYHIWBG-GZTJUZNOSA-N 431.286 4.492 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102713295 YQYVYNRTXDWTJK-MOBKVPTQSA-N 448.475 4.325 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1 104202295 ISQHPCCMMOKMHY-GROYHEBESA-N 439.364 4.428 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220435349 LLQGIIJXXHOLCV-ZDUSSCGKSA-N 443.352 4.351 30 40 IIEB O=C1C(=Cc2cc(Br)c(I)o2)C(=O)c2ccccc21 408949287 AMJOFQLDDKTOBY-UHFFFAOYSA-N 429.007 4.109 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)c1O[C@H](C)C(=O)O 409243239 QXKVVPSAIGRCFE-JVVDOCDTSA-N 426.494 4.056 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC 409316862 NLQCJFCYXZIUPT-UHFFFAOYSA-N 444.329 4.401 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)cc2)cc1 9224183 BNUZCMLTSUQDQW-KRWDZBQOSA-N 435.505 4.074 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1F 16729226 QZDOMYQZRYWPQX-OAQYLSRUSA-N 436.414 4.147 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1 20132711 VNCOMFULNAQOGV-QHCPKHFHSA-N 436.552 4.349 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1F 26532882 LCSQJAYCBZLKLY-QHCPKHFHSA-N 445.494 4.374 30 40 IIEB N/C(=N/OCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(N2CCCCC2)nc1 48324575 HZFVZCGZKNMDKT-UHFFFAOYSA-N 429.524 4.015 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 102797385 IPCHJEZGCOSAQO-HVESIFNPSA-N 425.897 4.435 30 40 IIEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(/O)c1ccccc1 102879684 PQSPVEJNFNDEFJ-RKKARLDVSA-N 428.444 4.259 30 40 IIEB NC(=O)COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 408528156 CSWQTMRNFWIBQK-BNUIPMERSA-N 429.501 4.359 30 40 IIEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1Br 409147377 YVZODHDJXMRRBK-OAGSPSADSA-N 425.282 4.159 30 40 IIEB O=C(O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409283564 RXNLWORIBKSAPF-UHFFFAOYSA-N 439.427 4.155 30 40 IIEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)SC1=S 409347772 MSLSTTPQAQMCMI-CPNJWEJPSA-N 440.546 4.100 30 40 IIEB CCOc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC#N 409349510 PVEGHEJKEMAQCM-GRSHGNNSSA-N 440.502 4.122 30 40 IIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1F 2311987 GBADJWRUCMCBDS-HNNXBMFYSA-N 438.293 4.079 30 40 IIEB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(C#N)cc3)ccc2C)c(C)c1 9442740 NKLQPHJLSYSBNA-UHFFFAOYSA-N 449.532 4.302 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2ccccc2c1=O 12773670 SLLWXSCEUFSUMZ-UHFFFAOYSA-N 435.427 4.212 30 40 IIEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504282 GAYWLPQRQFZFML-LPDJZZSPSA-N 444.578 4.271 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32634350 DQYRRLPDLSVBET-FCBCFTQRSA-N 435.398 4.031 30 40 IIEB CCOc1ccc2nc(N3CCCN(C(=O)Nc4ccc(OC)cc4)CC3)c(C#N)cc2c1 35291433 DPJPNEHCUDZMAM-UHFFFAOYSA-N 445.523 4.258 30 40 IIEB N#C[C@H](COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)Cc1ccc(F)cc1 58026992 AYLIJBSNPVJSMK-LJQANCHMSA-N 442.446 4.161 30 40 IIEB C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)s1 225029613 YOLJELFFKUVBGD-UHFFFAOYSA-N 446.579 4.178 30 40 IIEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)SC1=S 408724424 KCZBDRRTEKNUOI-SFQUDFHCSA-N 426.475 4.201 30 40 IIEB COc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 409183781 URECMNATHSOAFF-VUUXHMSQSA-N 443.886 4.098 30 40 IIEB CNc1nc(N/N=C/c2ccc(OC)c(OC)c2)nc(Nc2cccc(C(F)(F)F)c2)n1 6136075 SLXGCUITMBUYRA-OPEKNORGSA-N 447.421 4.139 30 40 IIEB O=C(N1CCN(c2cccc(Cl)c2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8399260 VFKMWTSRMWNVHS-UHFFFAOYSA-N 442.709 4.457 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccccc1 9449054 JGUYXEILCHDBOA-UHFFFAOYSA-N 429.889 4.424 30 40 IIEB CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 9494365 NWTGNPHBZBJQCX-BZNIZROVSA-N 426.498 4.133 30 40 IIEB CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 9963425 ZJURKXGKJRGYNZ-LYYOGKFUSA-N 442.972 4.491 30 40 IIEB COc1ccc(CCNC(=O)CSc2nc3cc(C)c(C)cc3cc2C#N)cc1OC 34791518 DVWQAWHYAZKMJL-UHFFFAOYSA-N 435.549 4.192 30 40 IIEB C=CC(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100501807 ZCQLXAGJLXRHTL-YFKPBYRVSA-N 448.175 4.205 30 40 IIEB O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccc2ccccc12 408886149 DTQKEMNMNNEGOG-KOEQRZSOSA-N 430.485 4.371 30 40 IIEB COc1ccc(C/N=C/c2c(NCc3ccc(OC)cc3)nc3c(C)cccn3c2=O)cc1 952135 JNAJTJADVLNFGB-WPWMEQJKSA-N 442.519 4.251 30 40 IIEB C=CCNC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 21601878 FREPMSFXIZKXAN-UKJPIOLTSA-N 428.488 4.275 30 40 IIEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 222325159 RVDYFDAXNLKYJU-IBLIUSKFSA-N 426.394 4.352 30 40 IIEB CN(c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1)S(=O)(=O)c1ccc(Cl)cc1 224270328 CHPRFKMVEHSFES-UHFFFAOYSA-N 439.924 4.483 30 40 IIEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(=O)O 408879421 GCKFVFXSYGHLSR-MFOYZWKCSA-N 432.885 4.012 30 40 IIEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409072396 NHEZWOFROJECMR-HYARGMPZSA-N 426.450 4.430 30 40 IIEB O=C(COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Cl)Nc1ccccc1 409093784 BLJTVPOOTIMJQH-FSJBWODESA-N 425.832 4.107 30 40 IIEB C=CCn1c2ccccc2c2nnc(SCc3[nH]c(C(=O)OCC)c(C)c3C(C)=O)nc21 1097845 DOWOKNWBKWOSMZ-UHFFFAOYSA-N 449.536 4.474 30 40 IIEB COc1cc2c3c(c1)[C@](c1c(O)[nH]c4ccccc14)(C(C#N)C#N)C(=O)N3C(C)(C)C[C@@H]2C 2236700 CRGRALFVQJHCPO-RXBISOJRSA-N 440.503 4.464 30 40 IIEB CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1 3363959 OVIHQBKSKWCIFQ-NSHDSACASA-N 435.596 4.037 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 9271178 ZJGNBUNTXKDGRF-AYWGPLOBSA-N 448.519 4.205 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1cccnc1 9429840 PPFAXUZPLRNNHU-IBGZPJMESA-N 439.475 4.059 30 40 IIEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccccc3[N+](=O)[O-])cc2OC)cc1 12599882 OXPTUNQRQIOVGE-ZVHZXABRSA-N 435.436 4.415 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccc3ccccc23)c([N+](=O)[O-])c1 12600979 YJLCKZWOSSKFJA-PXLXIMEGSA-N 426.498 4.225 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(Cl)cc1 13805024 MQVIZJSONMHNOI-UHFFFAOYSA-N 442.928 4.302 30 40 IIEB O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C/c2cccc([N+](=O)[O-])c2)s1 13894874 AXHVUWATMCGUDK-ZVBGSRNCSA-N 437.393 4.179 30 40 IIEB C=CCOc1ccccc1CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1 14165881 FVHHPVFFUMFFOB-UHFFFAOYSA-N 443.546 4.480 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19015584 KRGUTBMJKUCHNR-HSZRJFAPSA-N 425.532 4.078 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)c1 20264585 SYSBHGNGLLHBCQ-JOCHJYFZSA-N 438.524 4.155 30 40 IIEB C=CCn1c(SCc2nc(-c3ccc(CC)cc3)no2)nc2cc3c(cc2c1=O)OCO3 33279723 OBXWWDKGOOYMTK-UHFFFAOYSA-N 448.504 4.216 30 40 IIEB C=CCn1c(SCc2nnnn2C2CC2)nc2scc(-c3ccc(C)cc3)c2c1=O 48324285 FCENSPFNNRVJLE-UHFFFAOYSA-N 436.566 4.233 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)NC1=S 408903717 XHLILYARISIMAB-PXLXIMEGSA-N 428.513 4.232 30 40 IIEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)c1 2350306 QJIBSRASHXLHHQ-CCVNUDIWSA-N 435.491 4.313 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 8914245 GFGNKVTVKLEWMA-ZHHPLPSFSA-N 436.552 4.156 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302474 SSGCORHREUNTAW-UHFFFAOYSA-N 443.598 4.464 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)o1 9424221 ORDHQBUGMVCNCJ-QHCPKHFHSA-N 445.471 4.180 30 40 IIEB CCC(=O)C1=C(c2ccccc2)N(C(=O)CC)n2c(Cc3ccc(OC)cc3)nnc2S1 9712849 IVQSRCDFQWLKND-UHFFFAOYSA-N 448.548 4.206 30 40 IIEB C=CCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2sc(C)c(C)c2c1=O 16755595 CWDJGQDVOKSEJW-UHFFFAOYSA-N 430.551 4.253 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)CN(Cc3cccs3)C[C@@H]3CCCO3)c2C#N)C1 17307877 RBMWWRGGIGRHGI-CVEARBPZSA-N 429.611 4.426 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 20230721 WSKAHVNYVUUKOZ-QHCPKHFHSA-N 434.536 4.172 30 40 IIEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 100505833 YFEIILPTXBOBJL-NRFANRHFSA-N 440.496 4.390 30 40 IIEB COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccccc1 100969663 MTWKHTNDVUZGSW-ISSOZRQYSA-N 437.565 4.082 30 40 IIEB N#Cc1ccc(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 102220368 RFQOQEFCIYHZEZ-AJHHTPGJSA-N 431.330 4.164 30 40 IIEB CN(c1ccc2sc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2c1)S(C)(=O)=O 225851490 GAQYHUFQFHZNQQ-UHFFFAOYSA-N 425.535 4.105 30 40 IIEB C=CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O 408897180 HXXLXLZKTLSJTN-RGEXLXHISA-N 440.883 4.360 30 40 IIEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(Br)o1 409146192 RGHXFBVJWBDYJQ-MTSPUPOPSA-N 447.288 4.268 30 40 IIEB COc1ccc2c(c1)N/C(=C(/C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=[N+]2[O-] 5487382 YKVDURNTBBRXRQ-GHVJWSGMSA-N 440.455 4.312 30 40 IIEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1 9409828 SMJUYENESJDEPF-UHFFFAOYSA-N 446.547 4.338 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccc(N(C)C)cc4)nn32)cc1OC 9602011 ALUOWJMPLZKYDO-HSZRJFAPSA-N 445.523 4.050 30 40 IIEB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)Nc2oc(C)c(C)c2C#N)cc1 11527059 DAWPHWOARNXMLF-UHFFFAOYSA-N 434.452 4.101 30 40 IIEB O=C(Nc1ccccc1)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c[nH]c2ccccc12 15134695 VMCYWPNVDOJHSB-YYADALCUSA-N 444.407 4.439 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1F 16729230 QZDOMYQZRYWPQX-NRFANRHFSA-N 436.414 4.147 30 40 IIEB C=CCn1c(C)cc(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)c1C 23053539 RRWYZDZTPDDMOX-UHFFFAOYSA-N 444.578 4.439 30 40 IIEB Cc1cc(C)cc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 35311341 IYSDGRVONKHJBQ-UHFFFAOYSA-N 433.537 4.241 30 40 IIEB CCCCCCCC[S@@](=O)[C@H]1CS(=O)(=O)C[C@@H]1[S@](=O)CCCCCCCC 100683685 GJEMEMLEWOKQCH-HKDRDPIHSA-N 440.737 4.370 30 40 IIEB Cc1cccc(NC(=O)Cn2cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)c1 408914769 YWMPHRPYRGBEPB-ROTLSHHCSA-N 428.452 4.338 30 40 IIEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c(Br)cc1O 408967299 UQZXLLGLTRWLCG-RQZCQDPDSA-N 449.326 4.454 30 40 IIEB CCOC(=O)c1cnn(-c2ccccc2)c1/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F 2100246 NMUOCMHRTRQPTH-UHFFFAOYSA-N 427.276 4.470 30 40 IIEB COc1ccccc1NC(=O)C(=Cc1ccc(C#N)cc1)C(=O)Nc1ccccc1OC 2622364 WXHOALHNTNVRJQ-UHFFFAOYSA-N 427.460 4.236 30 40 IIEB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccccc3C#N)cc12 3228463 OYSASAODWAGLPO-UHFFFAOYSA-N 434.452 4.202 30 40 IIEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H](c1cccs1)N1CCC(C)CC1 13000668 TUPYTLNFCXRNFP-YLJYHZDGSA-N 449.580 4.357 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 13127630 QLAJVSYJJIHOSR-HXUWFJFHSA-N 427.932 4.045 30 40 IIEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl 14091822 AXMPGGKPTVQTEW-UHFFFAOYSA-N 428.945 4.448 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 14133381 DDVPLVHLGQQLHX-UHFFFAOYSA-N 438.553 4.345 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(F)c1 20132944 YATTWUOZNIMHSR-QFIPXVFZSA-N 436.483 4.492 30 40 IIEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)NCCc2ccc(F)cc2)cc1OC 24838097 NBKBTPOQZTUVLN-QFIPXVFZSA-N 442.531 4.332 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32635075 PQLMFCGOIKEQAY-KVRJHDBSSA-N 435.398 4.031 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 102801882 GTAFKLYLWHHSJZ-MRJHHRETSA-N 430.416 4.230 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3OC)NCC)C2=O)cc1 102845351 FYZLTRHPPCHDFF-FQEVSTJZSA-N 441.553 4.146 30 40 IIEB C=CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 224373450 MDZMVQWQVZCUJS-UHFFFAOYSA-N 437.477 4.228 30 40 IIEB COc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)ccc1C#N 662025 FMOXDLYUHZQRFQ-UHFFFAOYSA-N 435.505 4.377 30 40 IIEB CCCCCCCCn1c(Sc2nc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2C 3209459 GHDXORASGDCKGK-UHFFFAOYSA-N 427.530 4.076 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 9312375 VEIUVTUDKWHEIA-LHSJRXKWSA-N 441.911 4.278 30 40 IIEB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc(NC(=O)CC#N)cc1 9591873 GJUIMBRANATRBS-UHFFFAOYSA-N 440.452 4.426 30 40 IIEB COc1ccc([C@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)CN2CCCCC2)cc1OC 14608054 UJAKASRVCDKOOO-XMMPIXPASA-N 434.540 4.417 30 40 IIEB C=CCN1CCN(C(=O)c2csc(C)c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19571860 ASAGFFZFQPJMMH-JOCHJYFZSA-N 445.588 4.448 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1 20436789 BRJCEJFIBFNOHP-QHCPKHFHSA-N 436.552 4.394 30 40 IIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O 409286058 YKLSLUUIKTVOID-MRXNPFEDSA-N 449.507 4.187 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C 409292122 SCOKAPAWLNRVJB-UHFFFAOYSA-N 445.273 4.045 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1 8414746 LGRHBFBWNCWJMV-HSZRJFAPSA-N 436.483 4.450 30 40 IIEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8826266 JPHLZAWOVMEVDA-UHFFFAOYSA-N 432.446 4.054 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1C 9272403 PRCSEPZIYHKLSE-JOCHJYFZSA-N 439.508 4.104 30 40 IIEB CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9328303 VOZYBYXBMZEZED-NRFANRHFSA-N 447.564 4.272 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 9339549 GNALZYXEYCQISC-MRJHHRETSA-N 442.943 4.112 30 40 IIEB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1sc2c(c1C#N)CCCCC2 14129338 BEKQUSRWQSNFLD-GFCCVEGCSA-N 444.611 4.104 30 40 IIEB N#CC(C#N)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 18198331 VUQJHJWVTPGUFS-XZOQPEGZSA-N 438.443 4.023 30 40 IIEB C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(Cl)cc1 224705717 IMUYVAPWXFJZBO-UHFFFAOYSA-N 433.698 4.326 30 40 IIEB Fc1cnc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)o2)nc1N1CCOCC1 409079628 LHWAFXJWVUJHPU-FOKLQQMPSA-N 433.896 4.296 30 40 IIEB Cc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)c2C)c(C#N)c1C 409198509 BMDOTASKUFERKF-ZDLGFXPLSA-N 436.537 4.049 30 40 IIEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OCC#N)c1 409304342 JRFBLDYKUKZEOH-UHFFFAOYSA-N 429.524 4.295 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)cc1 1531319422 RWZDLEYKWXWKLL-KIQCMGJBSA-N 439.313 4.457 30 40 IIEB CCOc1ccccc1OCc1cc(/C=N/n2c(S)nnc2C(F)F)ccc1OC 2792505 ZTTGSXQTOUSXAY-FOKLQQMPSA-N 434.468 4.373 30 40 IIEB CCOc1ncccc1C(=O)OCC(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N 3331853 LUHQKKPLSZSCAB-UHFFFAOYSA-N 447.403 4.260 30 40 IIEB CCCc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)n1 6143392 KYRFWSOQOIAYBD-ZMOGYAJESA-N 440.887 4.050 30 40 IIEB COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)N1CCOCC1 8739920 KCGCWZPLGUBIOI-SOFGYWHQSA-N 446.297 4.185 30 40 IIEB Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)cc1 39517803 UJNDXGFOKSHILV-LJQANCHMSA-N 447.491 4.363 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 102500933 RYXZDHCYOUIFCU-JBCNATCCSA-N 442.943 4.030 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2cc(C)cc(C)c2)C1=O 408812014 NIFOSIBOZCAHDU-PXLXIMEGSA-N 440.524 4.300 30 40 IIEB C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1673315457 HTRMWWZIYBYMLU-KYVBTAMFSA-N 444.322 4.321 30 40 IIEB COC(=O)c1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1 1153926 ZLSYBXMQOFDIFT-BRJLIKDPSA-N 433.489 4.266 30 40 IIEB O/N=C/c1cc(Br)cc(I)c1OCc1ccccc1 2101100 QYKYIFQOFCLDFB-CAOOACKPSA-N 432.055 4.441 30 40 IIEB C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 2411319 QODLKGJSYOAAOM-HNAYVOBHSA-N 429.542 4.058 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 2501858 KUOGWNMNCKQSLQ-IBGZPJMESA-N 433.489 4.194 30 40 IIEB COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC 6443279 ONRLMHHSKRJDHN-PSLXWICFSA-N 447.535 4.260 30 40 IIEB Cc1nc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(C#N)c(C)c1C 9672519 JCJPYMZZIYNIFP-FQEVSTJZSA-N 437.565 4.496 30 40 IIEB CC(=O)C1=C(c2ccc(F)cc2)N(C(C)=O)n2c(nnc2-c2ccc(Cl)cc2)S1 9712848 SLQKUSZJWVYAHT-UHFFFAOYSA-N 428.876 4.286 30 40 IIEB CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)Cc1ccccc1 13943006 MXHQNBZSHRXYAY-HNNXBMFYSA-N 428.348 4.385 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C(\Nc2nc(C)cc(C)n2)Nc2ccccc2Cl)cc1 13943610 ZEZBPBINNWCALZ-UHFFFAOYSA-N 429.933 4.324 30 40 IIEB C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2c([nH]c3ccccc32)c1=O 16890303 YFRRQRQJBGVFIF-UHFFFAOYSA-N 438.940 4.126 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)s2)nnc1-c1ccc(Cl)cc1 24730776 IYEFWWWAZQEGGW-UHFFFAOYSA-N 446.985 4.457 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 100229907 RVDYFDAXNLKYJU-JCEIWVDYSA-N 426.394 4.352 30 40 IIEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCC(=O)O 409074247 YVVVBBJNOROSGI-UHFFFAOYSA-N 438.476 4.015 30 40 IIEB C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c2ccccc21 409102484 AHPXDSLYXGAKQB-SFQUDFHCSA-N 433.920 4.068 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CCC)C2=O)cc1I 409226735 SCSGOVURLPMVRA-GXDHUFHOSA-N 429.279 4.302 30 40 IIEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc(Cl)cc2)c1 409406653 KPOWPTDILVXWOH-BSWISCRUSA-N 449.938 4.126 30 40 IIEB COc1cc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C(C)C)C4)cc(OC)c1OC 12442578 ZPQXFYLTURESJN-LSCVHKIXSA-N 425.481 4.197 30 40 IIEB COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1Br 15931985 JIQDXVUZEITYRU-DHDCSXOGSA-N 433.283 4.048 30 40 IIEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(C#N)c1C 16689810 KKGQLBWOKMXGJY-UHFFFAOYSA-N 431.583 4.442 30 40 IIEB C/N=C1\S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C(=O)N1C 34846664 UVNTUJKABFHLAB-RVNLWLJESA-N 429.567 4.265 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 102705953 OOQMKVFATKBOCP-ZHHPLPSFSA-N 428.488 4.492 30 40 IIEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCS/C1=N\c1ccccc1Cl 102905743 YUXLDSUYVWQDAU-DAFNUICNSA-N 428.945 4.103 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 102928793 QNBWWRKTQNGNBX-AYWGPLOBSA-N 436.552 4.157 30 40 IIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223216402 WKTBRSMNPIXAFO-RUZDIDTESA-N 446.522 4.147 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 409181115 WSMAMXJKNRNQDQ-ALZYZBIASA-N 427.479 4.360 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)cc1 409319039 ZJOCUQZMFRQCEI-UHFFFAOYSA-N 442.313 4.309 30 40 IIEB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9788864 SULUQSLGVDGKSC-GFCCVEGCSA-N 427.555 4.396 30 40 IIEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C1 12378129 BXYYUNAIBNRRTG-UHFFFAOYSA-N 434.315 4.149 30 40 IIEB N#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)sc2c1CCCCC2 13577371 XWDCBTWUPKQOKA-UHFFFAOYSA-N 448.577 4.217 30 40 IIEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 72022159 UEVIOSPNGHOJPJ-UHFFFAOYSA-N 434.945 4.332 30 40 IIEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1 100430592 WZJZBYJDZJARRK-CCEZHUSRSA-N 430.489 4.239 30 40 IIEB CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(OC)ccc1OC 101284514 VJIFMHDEOOVLBM-NRFANRHFSA-N 428.533 4.488 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102518098 UVNXHAYURSCMFS-MOBKVPTQSA-N 433.460 4.309 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 102735426 YNSGBVVNGOBZJT-LEQIOXTRSA-N 426.472 4.027 30 40 IIEB N#CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 216475601 JGQIVNVZNZFZTC-UHFFFAOYSA-N 425.897 4.459 30 40 IIEB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN/C=C1/C(=O)Oc2ccccc2C1=O 1547200728 ACZQPBHJIMITRB-GZTJUZNOSA-N 430.382 4.193 30 40 IIEB Cc1c(C(=O)N(C(=O)c2cccc([N+](=O)[O-])c2C)c2ccccc2C#N)cccc1[N+](=O)[O-] 2729882 ASDVDVWMEOAXIF-UHFFFAOYSA-N 444.403 4.479 30 40 IIEB Clc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1Cl 6473876 UROLYHVUHRWEGV-YDZHTSKRSA-N 444.326 4.205 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1 8442704 NQEFDSOKQOJVJM-UHFFFAOYSA-N 449.370 4.373 30 40 IIEB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1sccc1C#N 8824830 IIOUHGWIPYBCDC-UHFFFAOYSA-N 427.507 4.312 30 40 IIEB CCNC(=O)NC(=O)[C@@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 18025983 IMWHJUHWHUIQJT-SECBINFHSA-N 428.461 4.027 30 40 IIEB C=CCn1c(SCCC(=O)Nc2cccc(F)c2)nnc1[C@H]1COc2ccccc2O1 32871053 WHSAQNBVCIWJKJ-LJQANCHMSA-N 440.500 4.237 30 40 IIEB CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O 100209142 BJDDSGBDVXQNHH-WJDWOHSUSA-N 441.421 4.047 30 40 IIEB O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1 101069981 LXWSVPRYNODBAU-NLWPQFNZSA-N 448.338 4.111 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccccc2F)cc1 102528392 LXUMMRIRONIKOX-MRJHHRETSA-N 431.419 4.459 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1 408720061 WULLLSFBKBPSBL-VTOSMVGMSA-N 442.515 4.195 30 40 IIEB Cc1c(/C=N/Nc2ccc(C(=O)OC(C)C)cc2)c(O)n2c(nc3ccccc32)c1C#N 8442382 PSZZWPTYKNZURJ-LGJNPRDNSA-N 427.464 4.384 30 40 IIEB C=C(Br)Cn1c([C@@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)nc2ccccc21 8786757 KFHNICAJBYIZDL-QGZVFWFLSA-N 440.341 4.470 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 8845810 XPEPMRVOQTWOIK-ZUOKHONESA-N 448.500 4.258 30 40 IIEB COc1ccc([C@@H]2C[C@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1 9282866 MQFYKRKOMCUPSW-RBUKOAKNSA-N 425.575 4.376 30 40 IIEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 9375060 LMSHCQQVSREBAA-FQEVSTJZSA-N 448.500 4.260 30 40 IIEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1 9714280 JGUNAJUXRFISEY-UHFFFAOYSA-N 432.553 4.331 30 40 IIEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)nnc1C1CC1 9835447 RONGNIXFQLQPPY-UHFFFAOYSA-N 438.532 4.325 30 40 IIEB C[C@@H](Sc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 13059535 XTGYHGQGXVFDPS-MRXNPFEDSA-N 431.583 4.057 30 40 IIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)nc1C 17160285 DERGDDRHXTXPLC-INIZCTEOSA-N 438.461 4.004 30 40 IIEB CC(=O)Nc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1 20558919 OYFNNWUYWOBINB-HZHRSRAPSA-N 447.516 4.131 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)N2CCCC[C@@H]2CC)nnc1[C@@H]1COc2ccccc2O1 32945576 ALPOTGHBXPHVQS-UWVAXJGDSA-N 442.585 4.248 30 40 IIEB C=CCn1c(SCCC(=O)Nc2ccnn2C2CCCC2)nc2ccsc2c1=O 40025059 NYJSRPWSUWUOEP-UHFFFAOYSA-N 429.571 4.077 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O 72391043 QKDWHNSHFIIVMH-RUZDIDTESA-N 439.559 4.386 30 40 IIEB CCCCCCCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 98003574 PDMFGTQMNDXTLE-UHFFFAOYSA-N 432.565 4.226 30 40 IIEB biogenic C=CCN(Cc1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1 224483508 FTZVCRRYRHMKKS-UHFFFAOYSA-N 442.581 4.135 30 40 IIEB C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224629456 KBOOLBJCUCJWRB-UHFFFAOYSA-N 430.309 4.170 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408907348 MHPTTWUUNDIZRA-NMSSZPRHSA-N 426.494 4.114 30 40 IIEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O 409038299 FEGGYWMIUVEXSN-UHFFFAOYSA-N 436.291 4.197 30 40 IIEB COc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)=C2C(=O)c2ccc(C)cc2)cc1 2302930 WBCKNUUFDCGUKF-UHFFFAOYSA-N 439.467 4.248 30 40 IIEB C=CCn1c(SCC(=O)NC2CCCCC2)nc2scc(-c3ccco3)c2c1=O 2633948 XOSADGBEUNHWCZ-UHFFFAOYSA-N 429.567 4.445 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 9066034 PACLHLBECBVTHA-HSZRJFAPSA-N 445.519 4.341 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 9357000 OKRLEJBKTYBITO-QFIPXVFZSA-N 440.515 4.000 30 40 IIEB N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 12638548 VNGQDGMGVYYSLU-UHFFFAOYSA-N 448.862 4.003 30 40 IIEB COc1ccc([C@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)c(OC)c1OC 13567864 PFIFYEKFZSGVFJ-OAHLLOKOSA-N 425.456 4.379 30 40 IIEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 13661463 CNVFJLZCTUBRTC-JKHIYUEESA-N 435.336 4.334 30 40 IIEB Cc1cc(C)nc(N/N=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)n1 15973725 GLZPUJRAOLEIOW-NCELDCMTSA-N 436.313 4.219 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015524 UOAGFJBXGIWXMP-AREMUKBSSA-N 439.559 4.007 30 40 IIEB C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1cccc(Br)c1 22608198 DJXXIHCHLWQAAO-RMLUDKJBSA-N 427.224 4.327 30 40 IIEB C[C@@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)Nc1cc(Cl)cc(Cl)c1 31773924 IUSAFUMKZOFXCH-SECBINFHSA-N 435.292 4.328 30 40 IIEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 33792647 RRCCYTOUBPWQHH-INIZCTEOSA-N 437.525 4.464 30 40 IIEB Cc1cc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2cc1C 34791588 IFKIJPXJTNIVOP-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 100822154 OWPPGNVZRGAQOY-ROMGYVFFSA-N 432.501 4.374 30 40 IIEB C=C(C)C1(n2[nH]c(=O)n(C)c2=O)[C@@H]2CC[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101049618 XXFDDXPSOUXBLK-HTQZYQBOSA-N 435.138 4.435 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 102875142 RSRUQVSEKUETJZ-NHFXJNLRSA-N 439.874 4.188 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc2ccccc2o1 108226452 IFFKWAZFLIIZDN-UHFFFAOYSA-N 448.504 4.395 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1 222508034 KMTSFSFHSXFDKE-LJQANCHMSA-N 440.924 4.227 30 40 IIEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408576705 YDBZFRMUGSZKKV-NRFANRHFSA-N 438.509 4.097 30 40 IIEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2sc(C)c(C)c2c1=O 3268716 KFLBUIMLEBJKMK-ZDUSSCGKSA-N 425.579 4.331 30 40 IIEB O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1Cl 6446318 RHTPYSQYUIKPTC-JNCYCUAHSA-N 425.868 4.183 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 8857519 RFOIDJZODOFUNK-JIMJEQGWSA-N 436.552 4.160 30 40 IIEB CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S1)c1ccccc1 9059182 AWLSWQUMPBZWOU-CTDSJEBPSA-N 438.553 4.206 30 40 IIEB COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(Cc4ccccc4)c3ncn2n1 9135175 AWIMBCWICFUCJS-UVHMKAGCSA-N 440.507 4.303 30 40 IIEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccc(F)cc1 12421071 VVSIUIQLVOOLAL-UHFFFAOYSA-N 440.500 4.139 30 40 IIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 14135055 RWBIOYKSAAKHOV-ZKKFKWFVSA-N 447.412 4.455 30 40 IIEB CCOC(=O)/C(C(N)=O)=C1\OC(C(C)(C)C)=C\C1=N\N=C(c1ccccc1)c1ccccc1 102781885 IKEYTIVXEFJEHA-XDZIUIIASA-N 445.519 4.143 30 40 IIEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2)cc1 102799786 DPYWFBRBVMPKRR-MOBKVPTQSA-N 427.456 4.490 30 40 IIEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c1 102863525 FKMQZKBJSAGQST-MOBKVPTQSA-N 433.460 4.227 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N 409320304 ARDBTGFZRGDSSE-CQSZACIVSA-N 439.313 4.457 30 40 IIEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)c(OC)c1 1081802663 BEBONSYNSWHQBI-QKXOWGBTSA-N 444.439 4.467 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(O)ccc1[N+](=O)[O-] 1531275647 ZDGHEKGCHQWVAC-JYQBEENSSA-N 445.273 4.169 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 9171260 DWYYURGOONVYKR-UHFFFAOYSA-N 440.565 4.304 30 40 IIEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 9304980 YDVZJQCIVODKBD-UHFFFAOYSA-N 439.566 4.033 30 40 IIEB Cc1nnc(Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c(C#N)c1C 12526908 ZUCSGEKABZLVSK-UHFFFAOYSA-N 429.465 4.272 30 40 IIEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 12561712 QKEPWNDAYIATEO-UCXBAENPSA-N 425.407 4.435 30 40 IIEB C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1/N=C/c1cccs1 12566273 CUDZFOUJWRHOBO-IEMBPPNTSA-N 426.567 4.214 30 40 IIEB COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)c1 13423905 COLOKLUIMFNEFJ-VFOOBRQFSA-N 448.342 4.048 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)c1 13692661 SOZTYLMJSBZWGI-JOCHJYFZSA-N 448.450 4.016 30 40 IIEB COc1ccc(NC(=S)NCCNc2nc3cc(C)c(C)cc3cc2C#N)c(OC)c1 35312928 KDSYBYQQBRHJDI-UHFFFAOYSA-N 435.553 4.139 30 40 IIEB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)c3cn(CCC#N)c4ccccc34)C2=O)cc1 57661308 PPWFCZKCEWVWDB-SANMLTNESA-N 442.519 4.328 30 40 IIEB COC(=O)c1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccccc2)cc1 59459540 QYSPMWJPLIFQAZ-AYDYRGASSA-N 427.504 4.240 30 40 IIEB NC(=O)COc1cccc(/C=C2/SC(O)=N/C2=N\c2ccc(OC(F)(F)F)cc2)c1 80332754 YOBMMXXRCLCIAT-OQLLNIDSSA-N 437.399 4.181 30 40 IIEB CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O 97954435 HAOYCGBTGHOHOG-LJQANCHMSA-N 437.588 4.353 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)[C@H]1C=C[C@H]2CC1 100052909 KBOUVPHBLTYJCY-WHEZMYEVSA-N 425.828 4.039 30 40 IIEB CN(C)c1ccc(/C=N/c2nnc(NC(=O)c3ccccc3Br)s2)cc1 100808799 CXMLRJMQNNUVKS-RGVLZGJSSA-N 430.331 4.370 30 40 IIEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)s1 102369068 GRRMPWRNJGLDNI-WOOAAIBNSA-N 435.505 4.260 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C 102504331 UCBDHJCTLRHBNK-AYWGPLOBSA-N 428.488 4.329 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1 102869062 TVCREGOBBRDEHG-MOBKVPTQSA-N 443.455 4.328 30 40 IIEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1nccs1 408597162 XTJPCFQQOWZKRX-UHFFFAOYSA-N 437.550 4.384 30 40 IIEB CCOC(=O)Cn1c(C)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc21 409033141 DVPVEOSPFVOCOM-ZNLRHDTNSA-N 427.320 4.227 30 40 IIEB CN(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 2234346 FMNBPZOUINKISU-LQKURTRISA-N 449.518 4.367 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C 6389970 QKHYKAHXGAPFKY-UHFFFAOYSA-N 425.485 4.229 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9186619 DTAJRBTWTHEOAA-JBCNATCCSA-N 442.943 4.112 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@@H](/C=C/c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1 9698291 VOQQNNDPEMNPGA-XDZHXQNBSA-N 428.492 4.257 30 40 IIEB COc1cc(/C=C2\S/C(=N\c3ccccc3Br)NC2=O)cc(OC)c1OC 16901437 AHAPLXMMRMQVEQ-YBEGLDIGSA-N 449.326 4.367 30 40 IIEB C[C@@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C#N)c2C1 17246152 VJOHVQJQGVJGMO-OAHLLOKOSA-N 443.594 4.171 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccn2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19015214 HBRZJBIEFSGFRA-RUZDIDTESA-N 439.559 4.007 30 40 IIEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 35151623 WYSNWLXYDSDWHY-OYKKKHCWSA-N 435.436 4.172 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 100133343 YHVDRDASVCDIEZ-QRWLVFNGSA-N 429.563 4.361 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(Br)cc2)no1 101069857 DEGVGPJTYHVGIM-HVESIFNPSA-N 443.253 4.273 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102701830 ILMQAIQUFSBQTM-ZHHPLPSFSA-N 445.519 4.102 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 138617869 AIPDHJPPNYVCHT-AXZDTNPCSA-N 431.554 4.011 30 40 IIEB COc1ccc(C[C@@H]2S/C(=N/c3ccc(Br)cc3)N(C)C2=O)c(OC)c1 409144603 KYZXNPTUXKFQRJ-JLUOLNIDSA-N 435.343 4.270 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1OC 409309188 CRSQOLSKMHRJRV-UHFFFAOYSA-N 444.329 4.401 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccccc2C(=O)O)o1 797776 WZQZUTIOOUQTIM-OAQYLSRUSA-N 441.439 4.386 30 40 IIEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2055303 YLMOGPUDDKTLFL-NRFANRHFSA-N 429.513 4.024 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 8845745 QLQSEHKLEYBYQE-RBZFPXEDSA-N 448.500 4.258 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 9009085 ZHNUPOQXQZZYCB-NRFANRHFSA-N 442.943 4.267 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2cccc(O)c2)nc2sc3c(c2c1=O)CCCC3 13566210 MPIVSGHJGZIFRW-UHFFFAOYSA-N 441.578 4.349 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC(C)C)cc1 16945464 DWJMEJDOEJKXPN-QFIPXVFZSA-N 440.540 4.377 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C)s2)cc1OC 18200525 HFNCOBYXLHFOAT-XCLFUZPHSA-N 437.521 4.461 30 40 IIEB CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)NCc2ccccc2)C(=O)C1 100154959 MSEHAMCQOVOPCJ-UHFFFAOYSA-N 444.531 4.065 30 40 IIEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccc4c(c3)ncn4C)N(C)C1=O)S2 100500516 CGIOWHKBEFVXTI-WDIQAHRZSA-N 437.550 4.186 30 40 IIEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 409092875 WLMNFQILTLGGJZ-KWZJRMENSA-N 440.384 4.394 30 40 IIEB C=CCN1C(=O)NC(=O)/C(=C\c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 409209009 FASNPQDAFKSWGB-HZHRSRAPSA-N 435.483 4.491 30 40 IIEB COc1cccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2O)c1 8397943 IXTWTQGUTCCHIH-AATRIKPKSA-N 440.087 4.182 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Br)cc1)c1cccs1 9122714 STGPBURKCWJWHD-PBHICJAKSA-N 448.338 4.268 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 9354706 QFNFWFRHTADTAL-AWEZNQCLSA-N 431.583 4.027 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Cl)c2)cc1 9580928 PMRXCKKLIORPCN-FQEVSTJZSA-N 429.900 4.354 30 40 IIEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1 13423907 DKNGGEHZVMFNQK-VFOOBRQFSA-N 448.342 4.048 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1OC 14117871 OMNKPMCWECCZEN-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB C=CCn1c(SCC(=O)N(CC)C2CCCCC2)nnc1[C@@H]1COc2ccccc2O1 14247854 VBPMMJRPIWWNNP-FQEVSTJZSA-N 442.585 4.250 30 40 IIEB O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21 17196183 TXRISJCITSZVBK-YPKPFQOOSA-N 434.702 4.316 30 40 IIEB Nc1nc2n(n1)[C@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18200668 VMLUUVSFVYVBSU-APPDUMDISA-N 447.442 4.236 30 40 IIEB Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1C 20310090 NKCNKEQLKCLQFB-OAQYLSRUSA-N 442.943 4.192 30 40 IIEB Cc1occc1-c1nnc(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)n1C 32865377 JUHGXIDEGKCTCP-MRXNPFEDSA-N 435.534 4.476 30 40 IIEB C=CCN1C(=O)/C(=C2/SC(=S)N(CCc3ccc(OC)cc3)C2=O)c2ccccc21 34171009 LOTNPBMPAMDMOI-FMQUCBEESA-N 436.558 4.042 30 40 IIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)c(OC)c1 97105054 IAAJFUAPGKSYDE-CYFREDJKSA-N 440.492 4.040 30 40 IIEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 107724805 CPPKEBOMKWJUQH-INIZCTEOSA-N 437.525 4.464 30 40 IIEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1cccc(Br)c1 409356367 MXTARQXOHIUSPT-UHFFFAOYSA-N 437.297 4.154 30 40 IIEB O=C(ON=C1CCCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 8826143 WZPZMMVWCDWYEI-UHFFFAOYSA-N 444.509 4.126 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32639274 NXSYEHUHIDJRCY-YZSZHRGGSA-N 435.398 4.031 30 40 IIEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N1C 59104775 QQYUMWXSNVSXOB-LVVZJAEZSA-N 447.900 4.368 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 101287962 XGUWREFFNAVGKZ-ZHHPLPSFSA-N 426.472 4.268 30 40 IIEB COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409294742 BRJSRPJOJJBXMM-KRWDZBQOSA-N 433.508 4.267 30 40 IIEB N#CCCn1ccc(NC(=O)C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)n1 527141187 SDTOKSKMMBSCMO-UHFFFAOYSA-N 443.385 4.185 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(CCOC)c1C 1531259009 RYDNPAZLQOIWQI-YDZHTSKRSA-N 445.361 4.058 30 40 IIEB C=CCn1c(SCc2nc3ccc(Cl)cc3n2CCO)nnc1-c1ccccc1 2638987 BIRZRHRWXYQKHF-UHFFFAOYSA-N 425.945 4.419 30 40 IIEB CCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OCC 3248301 NOMQLFNHDFPJLE-UHFFFAOYSA-N 442.537 4.482 30 40 IIEB COC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(Cc1ccccc1)C2 15823455 NTSZKOCJRMNSLZ-UHFFFAOYSA-N 431.517 4.217 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccs1 20133667 DRCCZKDSKZRGRX-FQEVSTJZSA-N 428.554 4.067 30 40 IIEB C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224625973 HGNXYHZSZXIKIY-UHFFFAOYSA-N 430.309 4.155 30 40 IIEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O 409281971 NORANWUAYRKYDJ-UHFFFAOYSA-N 430.302 4.053 30 40 IIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(C)=O 1531382692 GUSPTXBBSMANAL-WGOQTCKBSA-N 427.460 4.270 30 40 IIEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 1815647 LCHZBBOMAOKEFS-COPMAWBXSA-N 427.526 4.074 30 40 IIEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 2353397 UGJZNDZONZXOKK-OAQYLSRUSA-N 426.520 4.425 30 40 IIEB CCOC(=O)COc1nc2c(c(C)nn2-c2ccccc2)c(-c2ccc(OC)cc2)c1C#N 2585239 BWJRONYEWGPTSR-UHFFFAOYSA-N 442.475 4.218 30 40 IIEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 9019887 AHRDPWCLADFNQF-LJQANCHMSA-N 444.325 4.143 30 40 IIEB O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 9434799 YYQSHSSUDISLCK-INIZCTEOSA-N 434.311 4.458 30 40 IIEB CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 9494368 NWTGNPHBZBJQCX-ZBEGNZNMSA-N 426.498 4.133 30 40 IIEB Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 13623691 PNHKAQYGMCBXIE-PGGKNCGUSA-N 437.916 4.346 30 40 IIEB N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccc(Cn2cncn2)cc1 36396339 UPKVRHXZFFSCPD-UHFFFAOYSA-N 425.517 4.279 30 40 IIEB C#CCOc1ccc(Cl)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409306909 SKLZWAQPKOOXNO-UHFFFAOYSA-N 444.716 4.269 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1OC 409335437 NXZPQZWTDHQZIO-UHFFFAOYSA-N 444.329 4.319 30 40 IIEB COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OCc1ccccc1F 934680 YLABNMWARPVTJW-NUGSKGIGSA-N 426.395 4.195 30 40 IIEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(O)cc1 6878313 TWVIMUFXVQFPCW-UHFFFAOYSA-N 439.566 4.213 30 40 IIEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)c1OC 9423922 IRCPIVIRMDCZRG-UUYOSTAYSA-N 430.460 4.067 30 40 IIEB C=CCNC(=O)CSc1nc2sc(CC)c(C)c2c(=O)n1Cc1ccc(C)cc1 9561827 VLMNVOFUUDFRJH-UHFFFAOYSA-N 427.595 4.080 30 40 IIEB Cc1cc(C)nc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)n1 12312157 SGJPANCMJATRDK-AFUMVMLFSA-N 426.480 4.163 30 40 IIEB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SC[C@@H](C#N)CCC#N)nnc12 12545399 QIXUFJORLRRTNF-QGZVFWFLSA-N 428.521 4.186 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(F)cc1 102705765 QFOTZSJFALYGMT-MOBKVPTQSA-N 441.499 4.237 30 40 IIEB CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccs1 103763580 FLKBMAWISGCETR-NCOUWZHDSA-N 448.570 4.302 30 40 IIEB N#Cc1c(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)sc2c1CCCC2 409384866 GBUGHHCANGOIOE-UHFFFAOYSA-N 443.529 4.066 30 40 IIEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2ccc(C(=O)O)cc2)n1 585294611 SGQKPHTUPFPTGO-QFIPXVFZSA-N 428.496 4.221 30 40 IIEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC3CC3)n2)cc1OC 663402 ZBLKOJOTXJFLHK-UHFFFAOYSA-N 437.443 4.027 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)c1 9177955 FMXRKEAASYACGF-MRJHHRETSA-N 442.581 4.300 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc(OC)c(OC)c1 9262930 RYWPUXVFTXTKTP-UHFFFAOYSA-N 442.516 4.327 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9350793 WHKCPDSCRBFEAW-NRFANRHFSA-N 434.448 4.173 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2[C@H]1CC=CCC1 9504736 FDBBSRGOFHTTJI-AFMDSPMNSA-N 449.595 4.145 30 40 IIEB CN(Cc1ccccc1Br)C(=O)CSc1nc2ccccc2n1CCC#N 12602653 AULNTEZCZPGPNH-UHFFFAOYSA-N 443.370 4.463 30 40 IIEB CCOC(=O)/C(C(N)=O)=C1\OC(C(C)(C)C)=C\C1=N/N=C(c1ccccc1)c1ccccc1 15023430 IKEYTIVXEFJEHA-IRAPDOIDSA-N 445.519 4.143 30 40 IIEB C#CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O 15708983 DNQKFAQAEQLJOI-UVMDEEETSA-N 431.646 4.136 30 40 IIEB biogenic,in-vitro N#Cc1ccc(N2CCC(C(=O)N(Cc3cccc(Br)c3)C3CC3)CC2)nc1 23112973 PGTAMUUETLDGQM-UHFFFAOYSA-N 439.357 4.123 30 40 IIEB CCc1nc(SC[C@H](O)COc2ccc(C#N)cc2)nc(N)c1-c1ccc(Cl)cc1 24843847 NBKQLJYLIBAJDR-QGZVFWFLSA-N 440.956 4.345 30 40 IIEB CCc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C#N)c2)cc1 67245083 HQNCHPNQVGSDET-UHFFFAOYSA-N 425.535 4.260 30 40 IIEB C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccn2)CC1 72345264 MBNVPXYTLWFOGL-UHFFFAOYSA-N 426.564 4.271 30 40 IIEB CCOC(=O)/C(=N\Nc1ccccc1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 96191948 QYGZTSYMMRILCF-SZXQPVLSSA-N 444.516 4.467 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C 102504320 UCBDHJCTLRHBNK-ZHHPLPSFSA-N 428.488 4.329 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)s1 102656136 YASYMYDOHDHLKU-IDTYTIONSA-N 427.482 4.025 30 40 IIEB C=CCOc1ccc(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1 219180509 MWEKOTSNNDBHTC-UHFFFAOYSA-N 446.528 4.429 30 40 IIEB O=[N+]([O-])c1cccc(/N=C\c2cc(Br)cc(I)c2O)c1 409106630 OKZVSIVMYIPLKX-APSNUPSMSA-N 447.026 4.418 30 40 IIEB COc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1 1404339 XFJGTQYKPGVJHT-UHFFFAOYSA-N 426.881 4.305 30 40 IIEB Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1 12600118 NVJFOMIXOOEKLZ-ZMOGYAJESA-N 430.420 4.244 30 40 IIEB O=C1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 17095749 WGFURKHXFWWBLZ-RHSMWYFYSA-N 428.410 4.181 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 19855097 SSXCLMWWITYXMJ-DEOSSOPVSA-N 433.504 4.415 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 101288046 YRCSFQGRQARWTH-MRJHHRETSA-N 434.423 4.313 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1O[C@@H](C)C(=O)O 409220551 BJEDKVOENHIILX-OKHBPPCESA-N 432.885 4.092 30 40 IIEB Cc1cccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1 2220326 HSPNDLZFNLIMDS-UVHMKAGCSA-N 440.532 4.349 30 40 IIEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 2453998 BMVKEZDKZZHMAX-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O 8742577 GEPOAIXSBXCGIT-IBGZPJMESA-N 440.839 4.134 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)cc1 9232843 XZXBXTYDFQGRHN-ZHHPLPSFSA-N 448.519 4.205 30 40 IIEB O=C(C[C@@H]1S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(F)cc1F 15231897 ZJOKQCHHQVHDGQ-AWEZNQCLSA-N 429.370 4.232 30 40 IIEB COc1cc(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(O)c([N+](=O)[O-])c1 16310600 GEJHSDAGFYGGMJ-LPYMAVHISA-N 441.465 4.169 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2O)S/C1=N/c1ccccc1 17220320 MAWBTFDBXRIMEC-KCBWDOQGSA-N 429.501 4.270 30 40 IIEB CN(C)/N=C(\CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841601 IJVKYQVRLPWEOY-JQYNYKRXSA-N 433.552 4.424 30 40 IIEB C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(Cc2ccccn2)CC1 72345247 CVNHWWWGSWHNJQ-UHFFFAOYSA-N 426.564 4.271 30 40 IIEB COc1cc(C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)C[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC 101372155 PIQUYFLQHCNSEL-JEPHXZIYSA-N 448.556 4.159 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)NC1=S 225046137 YZYBVWNWFCUTJY-OQLLNIDSSA-N 447.343 4.385 30 40 IIEB C=CCn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O 408605539 LYTMMLUBZHUDFI-UHFFFAOYSA-N 434.275 4.054 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc(OCC)c1OC 409201815 OEAAFUSQFDTYBC-QGOAFFKASA-N 433.526 4.202 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1C)OCO2 409311340 FLHPADLTQGSJPZ-UHFFFAOYSA-N 442.313 4.421 30 40 IIEB Cn1cc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)c2ccccc21 585294749 JDELIUNGQAAISM-UHFFFAOYSA-N 428.565 5.025 30 40 IIEB Cn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccc(Cl)cc1 2623998 XHSMORJZHPKXMK-UHFFFAOYSA-N 429.908 4.314 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)cc1 9046407 WVDYVYOSXOZKDJ-QFIPXVFZSA-N 430.460 4.326 30 40 IIEB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=CC(=O)C[C@H]1C 40424135 LAWAOYZSUFCPKY-ZLOXQWCVSA-N 428.868 4.381 30 40 IIEB in-vivo CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 102735103 DQSWCOQEVIDKDJ-WZLGSTDNSA-N 448.563 4.117 30 40 IIEB C[C@H]1CCCCN1[S@](=O)(O)=C1C=CC(=Nc2ccc(-c3ccc(F)cc3)nn2)C=C1 409416007 FGOPGNBTYTVBGK-INIZCTEOSA-N 426.517 4.200 30 40 IIEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1Cl 657869 WZWPNJFHQHSZQH-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 9329381 SQHDAULKXDCHPU-QHCPKHFHSA-N 436.552 4.251 30 40 IIEB Cc1onc(C(C)C)c1C(=O)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1 12222748 AXLRYGLLTPUSTN-UHFFFAOYSA-N 434.540 4.334 30 40 IIEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H](C)Oc1ccc(OC)cc1 12654649 HYFDQNGTZYDCJZ-OAHLLOKOSA-N 427.888 4.381 30 40 IIEB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)Nc1ccc(C#N)c(Cl)c1 13058414 QYQHXROHZPJBQA-UHFFFAOYSA-N 425.703 4.027 30 40 IIEB CCCCN1C(=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 13514051 VPACUJBKOGGFQQ-OAQYLSRUSA-N 440.437 4.142 30 40 IIEB Cc1ccc(C)c(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 35310786 DCGOZYPKHJBJED-UHFFFAOYSA-N 433.537 4.241 30 40 IIEB CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100973746 BREFQDJEUXJQRM-RXBBGTROSA-N 441.509 4.055 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(CC)cc1 409345927 MSXXXWIPIQSEGR-UHFFFAOYSA-N 438.553 4.345 30 40 IIEB COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1OC 688389 IFQDAOJZSOAATP-JOCHJYFZSA-N 433.508 4.014 30 40 IIEB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccnc1 2637299 MBQAPWVBSKAUIJ-UHFFFAOYSA-N 426.505 4.240 30 40 IIEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccs1 4763300 MLNCGZXBMOIYRV-GIWSNZPPSA-N 443.565 4.237 30 40 IIEB CCOc1ccccc1/C=N/c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCC1 4863304 NYNROBMNJDLOPO-HKOYGPOVSA-N 429.586 4.467 30 40 IIEB CCCCN(CCCC)CCCNC[C@H]1C(=O)O[C@H]2C[C@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 9356569 XACOJSKEQRDALU-GCYVXGJESA-N 434.665 4.395 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)c3nnc(-c4cccs4)o3)nnc12 9465267 WJTBHYJOJOACLR-GFCCVEGCSA-N 436.522 4.195 30 40 IIEB CCOc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3nc(C)nn32)cc1 17096964 LBORTZRLSDYINY-KOSHJBKYSA-N 430.508 4.410 30 40 IIEB C=CCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19015579 XTVUWVLCLLYHDH-DQEYMECFSA-N 446.591 4.328 30 40 IIEB C[C@@H](Sc1nc2sccc2c(=O)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 22641212 AMIORNKYUSPEHH-LLVKDONJSA-N 444.607 4.316 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)n1 23295684 GBPFPEOIIDPONW-KRWDZBQOSA-N 435.534 4.320 30 40 IIEB COc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC#N 58607903 XQMGJYABWBCBBM-UYRXBGFRSA-N 425.535 4.069 30 40 IIEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)c(C)c1 59303154 FLRJKLIIAUWLOD-BRJLIKDPSA-N 434.448 4.336 30 40 IIEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(O)cc2)cc1C 64775577 RXMZQEBTCFWHOT-QHCPKHFHSA-N 428.492 4.480 30 40 IIEB O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 100253452 ZUVOTKSZXLTFMO-DLEXGSHQSA-N 425.466 4.083 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 102536555 YICCKLGKGKFXAU-MRJHHRETSA-N 442.943 4.112 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 102882401 ZDIKQVVEULZIIQ-ZHHPLPSFSA-N 445.519 4.184 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)N2CCCC[C@@H]2CC)nnc1[C@H]1COc2ccccc2O1 104803184 ALPOTGHBXPHVQS-FUHIMQAGSA-N 442.585 4.248 30 40 IIEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C 408588122 HXMZFKKBRDMOPJ-SDQRZJLWSA-N 437.927 4.287 30 40 IIEB CCOC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409106173 MTDYEGIGFRPTOC-AUEPDCJTSA-N 441.362 4.010 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O 409322227 JJKXQMWPSXBYQC-GFCCVEGCSA-N 430.302 4.269 30 40 IIEB C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 2729893 IJWVOWBIMOVBKD-IBGZPJMESA-N 427.888 4.091 30 40 IIEB COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 9851398 MVUXUSXSOXQJFI-JOGXUEJDSA-N 445.928 4.025 30 40 IIEB N#CCCN(C(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1 12795505 JLZJJRWEIHNXCL-UHFFFAOYSA-N 446.557 4.486 30 40 IIEB CCOc1cc(Br)cc(/C=N/c2ccc(NC(=S)NC(C)=O)cc2)c1O 16688210 WFHKUDYJSYTCKD-KEBDBYFISA-N 436.331 4.137 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC(C)C)cc1 20192522 DLTOHNWBIBEPHX-OAQYLSRUSA-N 442.581 4.455 30 40 IIEB N#Cc1c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2c1CCCC2 35535146 XCVGZEVRBBODII-UHFFFAOYSA-N 448.514 4.278 30 40 IIEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1 83309706 DKNGGEHZVMFNQK-QKDOTCOFSA-N 448.342 4.048 30 40 IIEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 408800671 OJWDPWZXEHMQEU-RCCKNPSSSA-N 428.444 4.080 30 40 IIEB O=S(=O)(OCCCCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 1666424 WBDWTRPYUQKXBD-UHFFFAOYSA-N 448.509 4.026 30 40 IIEB CC[C@H](C)/N=C(\O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 2938184 IKONLAFXVUXEGK-KSSFIOAISA-N 439.375 4.094 30 40 IIEB CN(CCC#N)Cn1c(=S)oc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc21 3224504 QUGGDPGWVSABSM-UHFFFAOYSA-N 436.946 4.221 30 40 IIEB CCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O 3370551 QNHBYBNMCXDERQ-ZDUSSCGKSA-N 426.929 4.451 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)cc1 9356557 SOLKKZUCSLAJGB-NRFANRHFSA-N 430.416 4.386 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 9380386 UEBZMSAFWCQOHS-FQEVSTJZSA-N 429.538 4.316 30 40 IIEB C#CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br 19907685 IGVYUGQRTPQZQH-UHFFFAOYSA-N 426.310 4.162 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)C(C)=C2C(=O)OC)cc1 409023563 YVZOPAJRIQEVAM-JWGURIENSA-N 447.487 4.305 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(F)cc1 409244250 ACCRNAVUIVLDRX-DBPHPPTCSA-N 444.484 4.010 30 40 IIEB C[C@@H]1CCCCN1[S@](=O)(O)=C1C=CC(=Nc2ccc(-c3ccc(F)cc3)nn2)C=C1 409416008 FGOPGNBTYTVBGK-MRXNPFEDSA-N 426.517 4.200 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OC(C)=O 1531310139 LFSJQAPYAVILCY-GHONEHJGSA-N 442.313 4.480 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 2772049 PPXPOVZWPJSIMQ-AOMKIAJQSA-N 441.524 4.438 30 40 IIEB COCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccccc1 2830094 MTWKHTNDVUZGSW-AIQBXGKYSA-N 437.565 4.082 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8827592 DCBSMIPMXNVGJL-OAQYLSRUSA-N 434.448 4.092 30 40 IIEB CSc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 8969364 ZJNTWTZKDYBZBX-AWEZNQCLSA-N 445.547 4.358 30 40 IIEB Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 9305715 VSMXRYRMCHAQIK-LUOAPIJWSA-N 445.914 4.343 30 40 IIEB Cc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1 12673942 ANMQFDVBWPIFIC-UHFFFAOYSA-N 440.550 4.500 30 40 IIEB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCCS/C1=N\c1ccccc1Cl 12891620 GDJHBBVTHCYEMX-LNVKXUELSA-N 427.913 4.260 30 40 IIEB CN(c1ccc(OC(=O)c2cccc(C#N)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 14125013 ZZJBPYBEMMZHQT-UHFFFAOYSA-N 426.881 4.256 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccn2)C1 19015920 AMKBEEAFZRQDJN-MHZLTWQESA-N 443.522 4.265 30 40 IIEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)ccc1OC(C)C 19938370 FXIYUMSXCHYRKS-NRFANRHFSA-N 442.581 4.374 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc(Cl)c1 20309228 PLLNJFZHSTXOGM-IBGZPJMESA-N 449.334 4.229 30 40 IIEB O=C(O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl 409036036 KAZYROMLQDDIMC-XQFZAKLLSA-N 431.091 4.171 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)cc1 2417497 HSALCVFISCQIPA-FMCGGJTJSA-N 432.403 4.490 30 40 IIEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 9262751 XAFXBLNHRPKJCW-UHFFFAOYSA-N 433.537 4.189 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 9436832 VLEQENWTEONWLD-FQEVSTJZSA-N 445.387 4.286 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(CC)cc3)C2)nc2ccccc21 12062210 AGMHVHYNHWBDOI-OAQYLSRUSA-N 442.563 4.320 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccc1F 20133201 FBZFKDOKMFYROZ-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB C#CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OC 59135599 WIZSWAGOXXJDIP-CPNJWEJPSA-N 434.423 4.082 30 40 IIEB CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O 100772349 HVUMOYIDDBPOLL-KJBBBAAKSA-N 430.626 4.273 30 40 IIEB endogenous,in-man CCCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccccc2F)s1 102571186 PULUQAXXLQQPKX-IDTYTIONSA-N 445.497 4.399 30 40 IIEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 102677166 YQBGRIKYXXXVCY-NHFXJNLRSA-N 448.500 4.103 30 40 IIEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1Cl 408567567 GWEOGEPCMQHDQC-LJQANCHMSA-N 446.891 4.490 30 40 IIEB COc1c(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] 408721385 QIPHBFHZKCSAOF-PXNMLYILSA-N 428.426 4.020 30 40 IIEB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC1(C#N)CCCCC1 8882074 RKRAADSUKJFYLQ-LBPRGKRZSA-N 435.347 4.322 30 40 IIEB CCCCN1C(=O)[C@@](O)(CC(=O)/C=C\c2ccccc2)c2cc(Br)ccc21 8920277 AFEFWJLNMABZBO-NAMLBJQJSA-N 428.326 4.456 30 40 IIEB N#CCCN(C(=O)CSc1nnc(NCc2ccccc2)s1)c1ccc(F)cc1 9612626 OAVABZWLDDYHPW-UHFFFAOYSA-N 427.530 4.328 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2Cc2ccc(Cl)cc2)cc1 13551380 GJFWTCHUELGSKA-JEBJBBSMSA-N 446.912 4.123 30 40 IIEB Cc1c(C#N)c(NC(=O)CN[C@H](C)c2ccc3c(c2)CCCC3)n(C[C@@H]2CCCO2)c1C 14165255 BHCKVAFRQICGSI-JPYJTQIMSA-N 434.584 4.324 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 22399313 NVPNZKPQAUMABV-UHFFFAOYSA-N 446.525 4.286 30 40 IIEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 100822173 CYFKYFHDEUCVTI-ROMGYVFFSA-N 432.501 4.374 30 40 IIEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)cc1 102649081 WCYQDJQPMXKBFL-YDJIHCHBSA-N 427.884 4.360 30 40 IIEB O=C(O)c1ccc(COc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408960818 OIHZPUYMYBLJPE-WSDLNYQXSA-N 436.380 4.226 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC=C)C2=O)cc1I 409106540 NWQOLGVKOQYYEL-GXDHUFHOSA-N 427.263 4.078 30 40 IIEB CC(C)/N=C1\S/C(=C/c2ccc(O)c(I)c2)C(=O)N1C(C)C 409208644 DFXYLDVKBWDNHX-QWTILCQQSA-N 430.311 4.086 30 40 IIEB CCOc1cc(/C=N/c2ccccc2C)cc(I)c1OCC(=O)O 409217644 RCWPQVPAJLFPCZ-KEBDBYFISA-N 439.249 4.212 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccccc3F)ccc2O1 9243269 YDSQAXXPYYMIQC-BUXKBTBVSA-N 436.464 4.389 30 40 IIEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCCc1ccccc1 12421077 GMSXRQXYZSLDHM-UHFFFAOYSA-N 436.537 4.042 30 40 IIEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 19929345 LEMFMPLQECVLNV-HSZRJFAPSA-N 436.552 4.096 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102876066 ZHGZNIJNZVXSPO-MRJHHRETSA-N 435.911 4.357 30 40 IIEB O=C(COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)NC[C@H]1CCCO1 408816937 VKKMZJBGWAXVJK-OYPWENPISA-N 435.293 4.013 30 40 IIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409338823 BQTFBPLSNWJGBK-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccco2)CC(=O)O3)C1=O 524730705 TWFFWHARMWKWHH-IZBZYRJBSA-N 448.427 4.363 30 40 IIEB biogenic C[C@@H](NC(=O)NCCn1c(O)nc2ccccc21)c1ccc(-c2cccc(C#N)c2)cc1 1685322776 QSTRWMFCLJAKET-QGZVFWFLSA-N 425.492 4.341 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1 3454821 XSVGDWKMQSXUCN-ZDUSSCGKSA-N 426.473 4.118 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1 9361285 KALVOHRFXYLPKQ-QFIPXVFZSA-N 439.508 4.042 30 40 IIEB N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 12418674 IFAPVTOSBFZWDT-JXMROGBWSA-N 436.874 4.472 30 40 IIEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1cccs1)N1CCC(C)CC1 13000672 TUPYTLNFCXRNFP-XLIONFOSSA-N 449.580 4.357 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1OC 15920391 UXZKOVQVJNWPAN-QHCPKHFHSA-N 446.588 4.281 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(Cl)c1 20150203 UQGCPDNZLCRCAA-SFHVURJKSA-N 447.988 4.333 30 40 IIEB Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12 22997828 TVUWXQUDACFEJV-UHFFFAOYSA-N 434.565 4.154 30 40 IIEB CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100973578 DXQSDJHAEHQVFK-POHHJLCXSA-N 437.546 4.224 30 40 IIEB CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)c(Cl)c1)S(=O)(=O)c1ccccc1 224231587 ZCZYLEQLLAIMAG-UHFFFAOYSA-N 439.924 4.483 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 408602090 CHHLHBOMYOFYBM-UHFFFAOYSA-N 436.533 4.394 30 40 IIEB COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1 408702986 YHSOLDXPAFQKMQ-XXFRDUSWSA-N 435.520 4.488 30 40 IIEB COc1cccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)c1 408927383 WIOKLVBIGIGOLL-HNNXBMFYSA-N 444.347 4.465 30 40 IIEB C=CCOc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1Br 408942865 RBAKNYRWILGSPT-SFQUDFHCSA-N 425.282 4.456 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccccc2Cl)c1 409077842 GCEUJZOXGSDEAD-DSECZLHOSA-N 432.907 4.306 30 40 IIEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(C)cc1OC 409132463 YBMOYBCFFHLPHV-WQRHYEAKSA-N 430.913 4.456 30 40 IIEB COc1cc(OC)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl 409133064 QKLZURHBBTWDCH-PXNMLYILSA-N 437.304 4.411 30 40 IIEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)c1OC 2155772 HCEYTBGUFZZWOD-YVNNLAQVSA-N 446.411 4.268 30 40 IIEB biogenic C=CCn1c(SCC(=O)NCc2cccs2)nc2scc(-c3ccco3)c2c1=O 3360449 GVPHAWMEQZDYBB-UHFFFAOYSA-N 443.575 4.374 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 12428577 KBOUVPHBLTYJCY-JWXNVNEYSA-N 425.828 4.039 30 40 IIEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc(OC)c1OC 13147155 KKDWWLXJDHYFLJ-HXUWFJFHSA-N 447.491 4.168 30 40 IIEB O=C1C[C@@H](c2c(F)cccc2Cl)[C@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21 20405839 ADLQZXHMGGBTEF-RXYZOABWSA-N 438.890 4.067 30 40 IIEB C=CCN(C(=O)CN1CCO[C@@H](C)C1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 25836080 PCPPKLMQWOUAIS-ZDUSSCGKSA-N 426.369 4.357 30 40 IIEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223204791 FDIURSUKHLFTPA-RUZDIDTESA-N 430.523 4.311 30 40 IIEB COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1 408752417 HCIOGGZIXZSWQV-OVCLIPMQSA-N 434.271 4.258 30 40 IIEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(O)ccc1[N+](=O)[O-] 409286934 XNAPZPIRWCLPMV-UHFFFAOYSA-N 426.388 4.306 30 40 IIEB C=C(C)Cc1c(C)nn(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c1C 604405583 QZPFTVGGFVVGQQ-QNWDWTFCSA-N 436.644 4.430 30 40 IIEB biogenic CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O 1531205385 RMODJTWFNRVTCK-FMCGGJTJSA-N 444.329 4.443 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 9069847 KVGGXZVGLQJFAS-HSZRJFAPSA-N 444.487 4.353 30 40 IIEB CCCCCn1/c(=N/C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9210155 OZVWCULRBDXUIB-BYNJWEBRSA-N 439.519 4.069 30 40 IIEB COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=NN23)cc1 9331749 CTNZWWMOANDXMJ-KYPHJKQUSA-N 432.483 4.468 30 40 IIEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 26017765 HEYIBSPKOCUQFA-UHFFFAOYSA-N 437.536 4.465 30 40 IIEB COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(OC)c(N4CCCC4)cc3OC)S2)cc1 33432462 HFTQOAWJSXLUHV-BKUYFWCQSA-N 439.537 4.204 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220254157 INYWOIBIDQDMNX-CYBMUJFWSA-N 443.352 4.351 30 40 IIEB C=CCN(Cc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)S(=O)(=O)c1ccccc1 224469955 NMLKPHBCFVVOKD-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 244659607 HFROJLWGUORVJS-BECHRVIWSA-N 432.907 4.306 30 40 IIEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OCC(=O)O 408738247 JMEOJLTWHJMSDB-NVMNQCDNSA-N 446.912 4.402 30 40 IIEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)O 408966259 OILWOSPMPNPPFM-LICLKQGHSA-N 446.912 4.402 30 40 IIEB C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1673315456 HTRMWWZIYBYMLU-BQKRADJCSA-N 444.322 4.321 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Br)cc1)c1cccs1 9041248 STGPBURKCWJWHD-RHSMWYFYSA-N 448.338 4.268 30 40 IIEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnnn3C3CC3)c2C#N)C1 9512767 SDKAQPLDYJBQRR-GFCCVEGCSA-N 430.603 4.213 30 40 IIEB C=CCN1CCN(C(=O)c2ccccc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015483 RHOVOTNRGFHGOV-VWLOTQADSA-N 425.532 4.078 30 40 IIEB N#Cc1c(N2CCN(C/C(O)=N/c3ccccc3)CC2)nc(-c2ccco2)c2c1CCC2 20589679 GSSWIPDPUDNAJD-UHFFFAOYSA-N 427.508 4.112 30 40 IIEB C=CCc1cc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OCC)c1O 57760535 LUWQUQOKXJRIJF-NRFANRHFSA-N 446.551 4.044 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102701341 NTQDWPZDKBPFJI-HOGKFDNTSA-N 448.475 4.407 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 222281898 XYXVFTSWXINOOS-MFDJLXAWSA-N 425.828 4.039 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409334319 XBVOKJHGBHAMIG-UHFFFAOYSA-N 449.580 4.248 30 40 IIEB C#CCOc1ccccc1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O 1531327045 VVYQOKDPRYKREV-BUVRLJJBSA-N 438.325 4.396 30 40 IIEB CC(C)(C)OC(=O)N1[C](c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)[C@H]2CC[C@@H]1C2 1560408640 FOISGKBDUUQNNQ-GOEBONIOSA-N 438.357 4.162 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 2190938 RLHGIYCAVXZGTD-OPAMFIHVSA-N 439.533 4.005 30 40 IIEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(Br)cc1 8385229 YCRUCIYJGNZJFZ-VFOOBRQFSA-N 432.343 4.429 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9272271 BFLRNQUESCXFIC-PKOBYXMFSA-N 442.855 4.006 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1 20171768 JWNUIHKWTNXCEE-OAQYLSRUSA-N 440.927 4.045 30 40 IIEB C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccccc1Cl 22110825 VVTRAVJDRJHHRO-UHFFFAOYSA-N 434.725 4.466 30 40 IIEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1Cl 32611897 SLPBNCQTGPEOHC-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1OC(C)C 9261607 SCOLNZLJDMIXJP-PUGVQKEDSA-N 426.494 4.414 30 40 IIEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 13567330 DYHULSQAEVQZLV-QGZVFWFLSA-N 449.532 4.110 30 40 IIEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(C#N)c1C 16689811 CXNFPJGHXNPTRE-UHFFFAOYSA-N 439.562 4.310 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccs2)cc1 16734886 LHGWDAAIAKUKCU-OAQYLSRUSA-N 440.565 4.233 30 40 IIEB C=CCn1c(COc2ccccc2F)nnc1SCCCn1c(=O)[nH]c2ccccc21 25435375 DNNQXQZIZDMOKJ-UHFFFAOYSA-N 439.516 4.008 30 40 IIEB C#CCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(Br)ccc21 100875275 NVEUOIZZFYOYRR-YVNTYLKSSA-N 442.294 4.147 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102714349 LNJUQELRSUULSY-JBCNATCCSA-N 434.448 4.017 30 40 IIEB N#CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409026432 OSYSNGHSRWVGRH-UHFFFAOYSA-N 439.924 4.240 30 40 IIEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O 409047045 MGULSSLLBREFKS-LICLKQGHSA-N 443.286 4.289 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)cc1 1531245295 YLVZYCXCVGZXCF-ZXCVBSDHSA-N 442.313 4.480 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 649444 VWPOKQPCPZZGCF-DEOSSOPVSA-N 437.492 4.398 30 40 IIEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 2636355 GYMRFSSDIKLAGA-OAQYLSRUSA-N 425.583 4.201 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 13137624 CJWMSWJOQHAMGZ-JXMROGBWSA-N 428.373 4.437 30 40 IIEB COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)c1 13423904 COLOKLUIMFNEFJ-BWORXHKJSA-N 448.342 4.048 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)cc1 16732421 HFWSAIXKTRYCIK-AVRDEDQJSA-N 437.467 4.148 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(Cc2ccccn2)C1 19015882 JSKFZVYQBJFSAA-MHZLTWQESA-N 426.564 4.271 30 40 IIEB C=CCOc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 24607789 IQJCXRBYUIEZOH-UHFFFAOYSA-N 438.480 4.205 30 40 IIEB Cc1ccc(C(=O)c2ccccc2C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 29808341 SCWXDOUSNPPXPV-UHFFFAOYSA-N 437.543 4.446 30 40 IIEB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2F)C2=C(C[C@@H](C)[C@H](C(=O)OCC)C2=O)N1 35401892 XTCPQGMXPXEZJO-UAOJZALGSA-N 443.515 4.172 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102699438 BEMOZMDOLYENCA-HOGKFDNTSA-N 448.475 4.407 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2OC)c1 169948462 MPQUJLYXSSOFDI-QFIPXVFZSA-N 439.508 4.097 30 40 IIEB COc1ccccc1-c1cc(C(F)(F)F)nc(N/N=C/c2ccn(CC(F)(F)F)n2)n1 252494185 NNMWYOYQIKXEPG-YCPBAFNGSA-N 444.339 4.376 30 40 IIEB CCOc1ccc(-c2c(C#N)c(SCC(N)=O)nc(C)c2C(=O)Nc2ccccc2)cc1 2416419 QPOLGFYQVGBBQM-UHFFFAOYSA-N 446.532 4.157 30 40 IIEB C[C@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N(C)C 3376207 SLTKVVNFYAYDQU-GFCCVEGCSA-N 446.989 4.207 30 40 IIEB COc1c(/C=C/C(=O)c2ccc(Br)cc2)c(CCN(C)C)cc2c1OCO2 8789659 BKEMLHYTEQVLPN-CMDGGOBGSA-N 432.314 4.187 30 40 IIEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1Cl 8827798 QUGUGMSPGSZCAG-IBGZPJMESA-N 440.839 4.134 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O 19015259 YVCOKYXRGJSCSY-QFIPXVFZSA-N 443.522 4.217 30 40 IIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccccn1 20755372 VKOBDQZVZBHXGF-LPYMAVHISA-N 445.888 4.280 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(N(C)C)cc1 24193019 UTTZTCFQKUMNNF-HSZRJFAPSA-N 447.535 4.029 30 40 IIEB N#Cc1cc(C(=O)c2ccccc2OCc2nc3ccccc3s2)cn(C2CC2)c1=O 32957759 QWICRPVXVYYRAV-UHFFFAOYSA-N 427.485 4.475 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 102374264 QLSNXZHIULLATD-HOGKFDNTSA-N 449.507 4.084 30 40 IIEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102491770 PUQYFBREZRRGRR-JBCNATCCSA-N 434.879 4.366 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102510468 LAEYHUIUVXGEIL-AYWGPLOBSA-N 444.487 4.111 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 102804318 CJIWTIKMQSATHL-GHNGSUTGSA-N 439.811 4.171 30 40 IIEB Cc1cc2c(cc1C=Nn1c(C(C)(C)C)nc3ccc(Br)cc3c1=O)OCO2 409293462 IHJGTYPNQGRVPC-UHFFFAOYSA-N 442.313 4.376 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(CC)s2)C1=O 660109 LCJQNXHCPKFVDE-ATVHPVEESA-N 427.547 4.480 30 40 IIEB C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2304723 ZGRLVTNPFQUDGV-MRXNPFEDSA-N 438.578 4.470 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccco1 9354920 JAUSFTUDCKLVEX-GOSISDBHSA-N 446.290 4.452 30 40 IIEB C=C(C)COc1cc2oc(=O)c(CC(=O)N(C)CCc3ccccn3)c(C)c2cc1Cl 9422122 ZLYKPKPGMNCIIJ-UHFFFAOYSA-N 440.927 4.348 30 40 IIEB C=CCN1CCN(C(=O)c2ccccc2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015537 OJTNCYYQKGKBML-RUZDIDTESA-N 425.532 4.078 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccs1 102890184 ZWZOEOKNNDWABU-YDJIHCHBSA-N 429.538 4.241 30 40 IIEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CCN(Cc2ccc(F)cc2)CC1 218471047 ZLCIJUUXZODSFU-UHFFFAOYSA-N 448.567 4.126 30 40 IIEB C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCC3CC3)c2)CCOCC1 257223665 DYJOFSVNXSEKJT-UHFFFAOYSA-N 432.564 4.135 30 40 IIEB C=CCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408931163 HWTZZTZRBGEMJE-PXLXIMEGSA-N 448.304 4.443 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccncc1 2193330 JEHDXHMLGJHBJK-UHFFFAOYSA-N 444.358 4.328 30 40 IIEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1cccs1 9216031 RNUJKTAUFGGGHG-DKNGMTOASA-N 441.365 4.395 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)ccc2OC)cc1 12389939 ZDTIQGOIZJJUIY-PEBXRYMYSA-N 448.479 4.075 30 40 IIEB C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12816938 FNUQNHNGAXCTML-UHFFFAOYSA-N 443.619 4.188 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 16742383 VJCJNVSCUYNZCS-HSZRJFAPSA-N 432.520 4.390 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 32639275 NXSYEHUHIDJRCY-OZBMMWBBSA-N 435.398 4.031 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 33834324 QIWZBLACHHEIOT-RWEYRTKBSA-N 445.943 4.295 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409338574 MJOHHUMPFYGWTE-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1 9509743 INRKZIFUIWQOGG-KPKJPENVSA-N 437.945 4.284 30 40 IIEB CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cccc([N+](=O)[O-])c1 17017170 LXBKHHZWKBWMCD-HXUWFJFHSA-N 431.452 4.492 30 40 IIEB N#Cc1c(N)nc(SCC(=O)NCc2ccccc2Cl)c(C#N)c1-c1cccs1 19852366 DHUYAOYAKFZEDQ-UHFFFAOYSA-N 439.953 4.198 30 40 IIEB CC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 20575663 DHWGCGKHIOKRSM-MOSHPQCFSA-N 438.530 4.437 30 40 IIEB O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N\c2ccc(OC(F)(F)F)cc2)S1 100090335 BZKWMVSZSDGTIK-UAFKWENTSA-N 438.427 4.234 30 40 IIEB C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225092039 KAZMJEUZMFCIQE-UHFFFAOYSA-N 438.889 4.115 30 40 IIEB C#CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)c1 408940271 USKXXKCPSRJIFP-XNTDXEJSSA-N 448.784 4.037 30 40 IIEB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F 2050130 WJVYYAIXJODQGY-IBGZPJMESA-N 439.459 4.154 30 40 IIEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 2641452 MMCQXGJANYSTOY-OAQYLSRUSA-N 443.960 4.386 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 9356758 DWVNYABWVQBECP-QUCCMNQESA-N 427.884 4.106 30 40 IIEB Cc1cccc(C(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1 14671505 VOQMAFZPLAFYPX-UHFFFAOYSA-N 426.524 4.324 30 40 IIEB N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1NCCCN1CCOCC1 21523618 ALKYUAPRLAHBPZ-UHFFFAOYSA-N 442.903 4.173 30 40 IIEB COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(Cc3ccncc3)C4)C2=O)cc1OC 57173286 RTXAJQZBTFWUDM-FOKLQQMPSA-N 444.487 4.376 30 40 IIEB CC1(C)Cc2c(sc3nc(N/N=C\c4cccnc4)n(-c4ccccc4)c(=O)c23)CO1 96113516 JBEPAWPTGCWOQU-MXAYSNPKSA-N 431.521 4.140 30 40 IIEB Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 102726522 GLJVNQYIUZDVAB-ZHHPLPSFSA-N 436.552 4.156 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 104148124 IDUPJRVAXOISAH-JBCNATCCSA-N 430.416 4.230 30 40 IIEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](/N=C1\C(=O)Nc3ccccc31)[C@H]2/N=C1\C(=O)Nc2ccccc21 245241250 ZMXJAYOHFGCVLF-RRKWFCIASA-N 426.520 4.063 30 40 IIEB C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O 409075079 TXSPEDOUGVTBHX-LDADJPATSA-N 442.468 4.074 30 40 IIEB C#CCOc1c(Cl)cc(C[C@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC 409149569 JZPSNZFOPYPHQU-LJQANCHMSA-N 445.993 4.375 30 40 IIEB C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1 2411320 QODLKGJSYOAAOM-DNVCBOLYSA-N 429.542 4.058 30 40 IIEB Cc1cc(C)n(-c2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc(Cl)cc3)n2)n1 8456257 VHVCCINPRWFJRK-FSJBWODESA-N 434.891 4.223 30 40 IIEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(C(=O)OC)cc3)c(=O)oc2c1C 8879155 HOQVWCJBHUUSKM-UHFFFAOYSA-N 435.476 4.333 30 40 IIEB biogenic C#CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Br 9296159 KRZHNVVETJJHQY-LGMDPLHJSA-N 433.371 4.194 30 40 IIEB COc1cc(/C=N/Nc2c(Cl)c(Cl)nc(C(=O)O)c2Cl)cc(OC)c1OC 9562204 WRMSMYXOYBHKOG-CGOBSMCZSA-N 434.663 4.212 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9763871 BOVOSWFKSVKQMJ-LJQANCHMSA-N 435.823 4.426 30 40 IIEB N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 9764269 SPPCBPRUTIRGTN-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB C=CCc1ccc(OC[C@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c(OC)c1 22869466 MXIXOPYAQMFIRJ-GOSISDBHSA-N 448.544 4.302 30 40 IIEB N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@@H]21 35199134 KNIHQJGNRLERTR-WXFUMESZSA-N 447.454 4.274 30 40 IIEB CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cccs2)C3=O)CC1 94993330 UXIFTXFVHGEJTF-UNOMPAQXSA-N 427.522 4.153 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1ccccc1 96398873 CPIZMEKKKQVRDJ-JCMHNJIXSA-N 440.481 4.240 30 40 IIEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102931186 PQAPUMFFVVDGFF-LFVOPCPISA-N 436.489 4.100 30 40 IIEB C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc2ccccc2c1 225067868 UOQVWFFGXRDJEA-UHFFFAOYSA-N 441.505 4.025 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 408797141 GHSVDZNZSPUQGE-XSFVSMFZSA-N 430.847 4.172 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1OCC 409200749 IYKXAARWKXJVHM-ZHTGWBIJSA-N 444.553 4.087 30 40 IIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O 409279607 HNSLXSUWRAQFSV-UHFFFAOYSA-N 436.468 4.339 30 40 IIEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(O)c3)sc2c1 796047 MURDUXMGDDMWHV-LJQANCHMSA-N 448.456 4.386 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccncc1 2378567 GFZCXCRQAPYMJL-UHFFFAOYSA-N 430.331 4.019 30 40 IIEB COC(=O)c1ccccc1/N=C(/NC1CCCCCC1)NS(=O)(=O)c1ccc(C)cc1 5579128 HYMBCMZTOVRHBU-UHFFFAOYSA-N 443.569 4.060 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8996776 BQHBJRDKSPWAOI-OAQYLSRUSA-N 434.448 4.173 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)cc2OC)cc1 9008359 VQTFHEHEOGKKFT-JOCHJYFZSA-N 449.459 4.084 30 40 IIEB CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1)c1cccs1 27987551 YZQYFXVCZBAJOY-UGKGYDQZSA-N 448.544 4.335 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102701834 ILMQAIQUFSBQTM-AYWGPLOBSA-N 445.519 4.102 30 40 IIEB COC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 408775033 ZXFBYFICQZOPDZ-DHDCSXOGSA-N 437.304 4.437 30 40 IIEB CN1CCC(c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])CC1 409030688 DZALTTKGLIWWNM-OPVMPGTRSA-N 430.324 4.118 30 40 IIEB C=CCn1c(SCC(=O)N2CCCCC2)nc2scc(-c3ccc(C)o3)c2c1=O 947687 QMBDWGWDEREOPA-UHFFFAOYSA-N 429.567 4.317 30 40 IIEB C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 8845432 DZKIRABXOOFVAA-VWLOTQADSA-N 438.487 4.488 30 40 IIEB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@H]3c1ccco1 9429519 LJCZCTHYBGQRIP-OAQYLSRUSA-N 442.475 4.445 30 40 IIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cccc(OC)c1OC 9517167 AKIBCWFOHFAVAV-JPYJTQIMSA-N 440.492 4.040 30 40 IIEB COc1cc(C(=O)/C=C/c2ccc(OC)c(Cn3cc(Br)cn3)c2)ccc1O 19637677 HGBGZJTYHJBYAU-ZZXKWVIFSA-N 443.297 4.313 30 40 IIEB COc1cc(C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)C[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 36073792 PIQUYFLQHCNSEL-NYFFTZEYSA-N 448.556 4.159 30 40 IIEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(F)c4)CC3)c2cc1OC 44167510 HBJDKRJQLRNNHG-UHFFFAOYSA-N 434.471 4.118 30 40 IIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409342106 BMVHKGBBWUKAFF-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(Br)cc1 626420 JIUGFBCJMRKDLV-HXUWFJFHSA-N 439.309 4.458 30 40 IIEB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)sc2c1CC[C@H](C)C2 3309373 FCEBQXFTZDQRAQ-UONOGXRCSA-N 440.521 4.105 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nc2cc(C(=O)O)ccc2c1=O 9509516 RLSGZEHEDWPXBM-GFCCVEGCSA-N 443.912 4.053 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1cccc(C)c1 12482667 OMZVIAVFGZEJFF-BBJJLJPOSA-N 439.537 4.159 30 40 IIEB O=C1CCCC2=C1[C@H](c1ccco1)c1c(ncn3nc(COc4ccc(Cl)cc4)nc13)O2 13572397 WJOJRDWCQUECAD-FQEVSTJZSA-N 448.866 4.481 30 40 IIEB C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccc(F)cc2)C1 19014207 CNKAPXSATGSLQG-HHHXNRCGSA-N 427.523 4.072 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 102374275 HXNLBWAWWLGNBM-MOBKVPTQSA-N 432.476 4.392 30 40 IIEB CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102536606 GHDZJVNCYHKIMA-HOGKFDNTSA-N 447.922 4.423 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 104148130 IDUPJRVAXOISAH-MRJHHRETSA-N 430.416 4.230 30 40 IIEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)o1 218101187 RZYCASPKLSFYLJ-NHDPSOOVSA-N 436.416 4.279 30 40 IIEB biogenic C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OCC)c1OCC 409216693 OBPTWMUFCBRWQU-XDHOZWIPSA-N 447.553 4.448 30 40 IIEB Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)c1 409258843 VQUBWIAGBARLOR-UWVJOHFNSA-N 442.107 4.346 30 40 IIEB COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O 12321945 WWCQCVKKSOVESX-RBZFPXEDSA-N 438.871 4.417 30 40 IIEB COc1ccc(Br)cc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1ccccc1 13597974 GPZUKTKRRWKKHB-CSMPYOBQSA-N 432.343 4.312 30 40 IIEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H](O)CN1CCOCC1 20506512 OEKDWPBZZIGFKL-OAQYLSRUSA-N 431.561 4.072 30 40 IIEB CC(=O)c1sc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)nc1-c1ccccc1 24844832 MQSWOUCODUITGE-UHFFFAOYSA-N 444.520 4.115 30 40 IIEB COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@H](C)CC5)CC2)cc1 49573956 YMGHBXFFENZGDG-DWXRJYCRSA-N 442.563 4.324 30 40 IIEB CC(C)[C@@H](NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc2c(c1)OCCCO2 57323232 YHNFVBCMBNDARA-JOCHJYFZSA-N 425.554 4.195 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc(NC(=O)c3ccccc3Cl)c2)cc1 57410222 OABADPBSEHOLMO-OEAKJJBVSA-N 427.913 4.213 30 40 IIEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12 101047235 RSHSDVIWIGLZJY-LQKURTRISA-N 429.528 4.144 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1 102617137 JKVAFDXUHJNYRC-REQDGWNSSA-N 433.511 4.087 30 40 IIEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCn1cnc2ccccc2c1=O 102857051 NFDMDMOZNWLRLD-FLFQWRMESA-N 426.929 4.012 30 40 IIEB C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(F)c1 225117688 CFZTWSPCTDWWQX-UHFFFAOYSA-N 427.881 4.046 30 40 IIEB C=CCOc1c(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cccc1OC 408534514 SRYUQIXVBQCLBT-PDGQHHTCSA-N 426.450 4.405 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 409306195 PLZGNCWCDVQHKD-UHFFFAOYSA-N 439.313 4.241 30 40 IIEB CCCCCCCOC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2068253 YBNSLKGRYCXYQN-XIGIHCPSSA-N 431.532 4.392 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9446535 YJJWTEMKLFVUAO-RNODOKPDSA-N 447.516 4.261 30 40 IIEB COc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c(OC)c1 9730436 PTJZJOMDVOKNHL-UHFFFAOYSA-N 432.505 4.416 30 40 IIEB N#Cc1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)sc2c(O)cc(=O)[nH]c12 13568722 HHYLDFFRAVEVRD-UHFFFAOYSA-N 426.306 4.204 30 40 IIEB CCOc1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1 13943129 VMRJYEXYLPRADO-YYDJUVGSSA-N 429.436 4.213 30 40 IIEB C=CCSC1=N/C(=C\c2cc(OC)c(OC(C)=O)cc2Br)C(=O)S1 15017275 PHLRDXSMLMAGAW-SDQBBNPISA-N 428.329 4.273 30 40 IIEB COC(=O)c1sc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c(C#N)c1C 16249637 FFPQPAQMZXJGGL-UHFFFAOYSA-N 449.557 4.360 30 40 IIEB CCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 24192954 JOZHGKFMJGNWSE-HSZRJFAPSA-N 448.519 4.362 30 40 IIEB Cc1cc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n2c(nc3ccccc32)c1C#N 24949874 FKKCQMMBHSXSQA-UHFFFAOYSA-N 436.441 4.408 30 40 IIEB COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)ccc1Oc1ccc([N+](=O)[O-])cc1C#N 59596924 MAGBHPHSEUFYGW-WYMPLXKRSA-N 429.392 4.188 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102549459 WVZBSRQLGPRVNV-AYWGPLOBSA-N 427.456 4.080 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Cl)c2)cc1 102708850 GSUYKDKUADUWJA-WOOAAIBNSA-N 435.867 4.155 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccccc1Cl 2453083 QFVPHZPOLXMJGB-UHFFFAOYSA-N 441.944 4.474 30 40 IIEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1 2628169 ZZQNALMAASXNSU-UHFFFAOYSA-N 448.733 4.490 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 4816253 XRBDNEBZOPRNIY-IEBWSBKVSA-N 428.602 4.447 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3nc(C)nn32)cc1OC 9348155 DFPUZKGIKMECOD-UUOWRZLLSA-N 430.508 4.328 30 40 IIEB C[C@H](O/N=C/c1ccc(-n2cncn2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 12777509 ZFFIUEGTPYWWIQ-HUZSXYRPSA-N 441.491 4.224 30 40 IIEB Cc1ccc(/N=C2\SCCCN2C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl 13147705 ANPOLXBZZDEXJS-RSUKXSQWSA-N 447.988 4.167 30 40 IIEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OC 13914421 MCSIRJQQSQBRFP-GZTJUZNOSA-N 446.912 4.182 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cc2ccccc2o1 15018917 FARXSNFKBFDVPK-UHFFFAOYSA-N 448.504 4.379 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC 20633289 UPGIVRHHISDWDU-JOCHJYFZSA-N 435.480 4.080 30 40 IIEB C[C@H](Sc1nc2sccc2c(=O)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 22641216 AMIORNKYUSPEHH-NSHDSACASA-N 444.607 4.316 30 40 IIEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1 169887001 GLSULLXKGRIPQL-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OCC 214660300 GSRWGKJIMTUMBP-XSFVSMFZSA-N 438.505 4.325 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 222317415 DQEWPBQEJQQZNT-YDGGCWRTSA-N 442.515 4.051 30 40 IIEB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(CC#N)cc3)cc2)cc1 225982734 QFEUQTAKHFRGPY-UHFFFAOYSA-N 433.533 4.067 30 40 IIEB CN1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@H]2C1 253495653 MPFKWZDOHQBWFL-QGPBITLVSA-N 441.531 4.418 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OCC)c1OCC 409019613 ZXLOCVLFLDVQJA-RAOBZKRQSA-N 433.526 4.200 30 40 IIEB COc1ccc(/C=C2/Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3cccnc3)C2=O)c(OC)c1 1081803629 YVDKCVDRKMPIPE-FWOHHPOZSA-N 447.443 4.027 30 40 IIEB CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)CC1 12421194 SHENFKJORKWJGE-UHFFFAOYSA-N 428.558 4.014 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c1C 12634744 OEYXAPACENOWQZ-MRXNPFEDSA-N 439.512 4.475 30 40 IIEB N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2Cl)sc2c(O)cc(=O)[nH]c12 13568731 JQVITNRTEXVLTA-UHFFFAOYSA-N 426.306 4.204 30 40 IIEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(OC)c1 14126816 IZPXQGUQHWHWFZ-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 17187227 KDGUFCXMSJKMJR-UHFFFAOYSA-N 448.504 4.248 30 40 IIEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Br)c1OCC 18917812 YYPHYZYYHJKBFK-FNORWQNLSA-N 446.297 4.474 30 40 IIEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2cccnc2)nc1C 19137698 LUSZWIPHPGDZPW-LJQANCHMSA-N 447.516 4.449 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 19880542 RVBRCTZLHOTVHC-MHECFPHRSA-N 431.488 4.340 30 40 IIEB N#Cc1c(N)nc(SCC(=O)NCc2ccccc2)c(C#N)c1-c1ccccc1Cl 20506737 WEXAAQNGNBMRAB-UHFFFAOYSA-N 433.924 4.136 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1cccc(C)c1 22010793 SLGIUKSKKJLIEO-UHFFFAOYSA-N 439.497 4.087 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 101313985 XXWLJXGJODIEEI-MOBKVPTQSA-N 446.459 4.183 30 40 IIEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2 102550588 ZRPDKZKFJPKDFM-MOBKVPTQSA-N 447.512 4.184 30 40 IIEB O=C1[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Cl 408731594 NUNVTOGUQGYNJV-JMMNWGDJSA-N 428.875 4.351 30 40 IIEB Oc1ccc(/C=N\c2ccc(I)cc2)cc1I 408905342 XNQDUXQALHINFV-PXNMLYILSA-N 449.029 4.352 30 40 IIEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)ccc1OCC#N 409383439 VDDUYZVGFUZUQG-WFQWXKGGSA-N 449.532 4.381 30 40 IIEB COc1ccc(/C=C2/Oc3c(ccc(O)c3[C@H](CC(=O)O)c3cccnc3)C2=O)c(OC)c1 1081803630 YVDKCVDRKMPIPE-VMHWHBCQSA-N 447.443 4.027 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 1474220 XAPRHNZRHZREGZ-HSZRJFAPSA-N 444.487 4.186 30 40 IIEB N#Cc1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 3317262 BPXJQBNMBDDPDR-UHFFFAOYSA-N 440.434 4.346 30 40 IIEB CCNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccc(C)c(C)c2)c(OC)c1 4207695 OUTMXBHWJIPBCS-ZMOGYAJESA-N 435.977 4.241 30 40 IIEB COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1OC 8413140 IFQDAOJZSOAATP-QFIPXVFZSA-N 433.508 4.014 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1 20171767 JWNUIHKWTNXCEE-NRFANRHFSA-N 440.927 4.045 30 40 IIEB COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(C)c(C)c2)cc(OC)c1OC 20533479 MJMWFHNAVKHBBQ-UHFFFAOYSA-N 443.507 4.492 30 40 IIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@@H]12 59410282 YYNSVIHMXBJYSY-LEKAPFLCSA-N 439.556 4.031 30 40 IIEB biogenic CCCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102559593 YMYMBBXEWVXVJP-HOGKFDNTSA-N 448.475 4.407 30 40 IIEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1cccc(Cl)c1 409066016 ADRCVIJKCPLXAZ-UHFFFAOYSA-N 430.884 4.386 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1 409327007 PWMXGZJMDWUSDV-ZDUSSCGKSA-N 442.313 4.480 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1 524730642 QRWXVGKZHPZJLW-SNINMWPCSA-N 444.439 4.467 30 40 IIEB biogenic Cc1cc(C(F)(F)F)nc(S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c1C#N 1010413 SRONBFYEBKWWNA-ZDUSSCGKSA-N 425.819 4.358 30 40 IIEB N#Cc1c(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)sc2c1CCCC2 3191487 BAMSLZLCPGUUPQ-UHFFFAOYSA-N 448.525 4.128 30 40 IIEB COc1cc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c(OC)cc1NC(=O)c1ccccc1 9254280 SRPQIBOOHIMORZ-INIZCTEOSA-N 445.475 4.234 30 40 IIEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Br)c3)C(=O)N2C)cc1 9849895 DTYAKGUZONTFHF-BWORXHKJSA-N 448.342 4.048 30 40 IIEB CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 12418408 LRGOPVVFLRPIML-UHFFFAOYSA-N 436.899 4.228 30 40 IIEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 19827936 LPRKNXLMYOXJIR-HSZRJFAPSA-N 432.476 4.349 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccc(Cl)cc1 20308995 MENDOWZVSBCBRO-IBGZPJMESA-N 449.334 4.229 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1F 20309128 GIIBBEBPOFPODY-JOCHJYFZSA-N 448.494 4.215 30 40 IIEB COc1cccc(-c2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cs2)c1OC 21332035 DWGADHHENPHSFA-UHFFFAOYSA-N 437.477 4.036 30 40 IIEB N#CCSc1ccccc1NC(=O)CN1CCN(Cc2csc3ccccc23)CC1 22932612 KCMQPBQELFJUBP-UHFFFAOYSA-N 436.606 4.273 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(C)c1 24080942 NRAABGLUURWCSU-QFIPXVFZSA-N 440.515 4.063 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32634352 DQYRRLPDLSVBET-KVRJHDBSSA-N 435.398 4.031 30 40 IIEB CCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 59484737 DIRCJRKOSQICDO-YDZHTSKRSA-N 444.329 4.405 30 40 IIEB C=CCN1CCN(C(=O)c2ccc(C)s2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 72351765 NHESKLZHFQIWKP-QFIPXVFZSA-N 431.561 4.200 30 40 IIEB COc1cc(/C=C/C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)ccc1OCC#N 101847724 GDIAGVBLWDSXLN-KHEQFZFLSA-N 446.503 4.035 30 40 IIEB CCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 102964295 RXLSFDMXVKXKLR-UDGWLPKNSA-N 441.609 4.420 30 40 IIEB COc1cc(/C=N\n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OCc1ccccc1 409212571 QSKBQKAIGPVLJA-QFEZKATASA-N 444.447 4.083 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 409319381 FFOPTMXUCVUYIP-AWEZNQCLSA-N 439.313 4.457 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2)c(OC)c1 8969940 RSVPJFQZWWSTAV-RCDICMHDSA-N 436.899 4.364 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Br)cc1)c1cccs1 9041246 STGPBURKCWJWHD-WMLDXEAASA-N 448.338 4.268 30 40 IIEB C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 9184768 WNBKTNMVIJMDJF-QHCPKHFHSA-N 449.507 4.156 30 40 IIEB CC1=C[C@H](C)[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)[C@@H](C)C1 9309863 NYWPAKLNECOAEP-BOBVGELXSA-N 429.318 4.006 30 40 IIEB O=C1CCCC2=C1[C@@H](c1ccncc1)c1c([nH]c(SCc3ccccc3F)nc1=O)N2 9780998 YAJSAGASRQSZPV-GOSISDBHSA-N 434.496 4.161 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 9793437 IVHINPWCMDVGEF-NRFANRHFSA-N 448.548 4.196 30 40 IIEB COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 12936499 PDWLQXZIHYCYRA-UHFFFAOYSA-N 441.871 4.075 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 16736596 OZECRDNYZCGXRH-VLSFKVKESA-N 434.536 4.015 30 40 IIEB C=CCN(C(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1nc2c(s1)CCCC2 23451300 CUYPQDMNKFWIPB-UHFFFAOYSA-N 428.583 4.019 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl 33936467 QHGBBFNGJGFCPT-BFKBOQTRSA-N 449.906 4.045 30 40 IIEB C/C=C/c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(CCCCCCC)C2=O)c(OC)c1 100701194 FOUYHDCEJPKKRK-XYQCCDKSSA-N 432.561 4.139 30 40 IIEB N#CC1(C#N)[C@@H](c2ccccc2)[C@H]2CS[C@@](c3ccc([N+](=O)[O-])cc3)(S2)C1(C#N)C#N 101356466 LQBXXCOLXPTDQW-DXIQSLLYSA-N 443.513 4.461 30 40 IIEB CCN1/C(=C2/S/C(=N\c3ncn[nH]3)N(CCc3ccccc3)C2=O)Sc2ccccc21 102141010 NNHJZZPYLCAUEX-VVLHFALASA-N 448.577 4.412 30 40 IIEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccnc1Cl 103436833 WVCWMFHJROAMCA-HKOYGPOVSA-N 427.689 4.342 30 40 IIEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1cccc2ccccc12 408535901 OZIIFEWWCBNQKP-KRWDZBQOSA-N 436.265 4.204 30 40 IIEB CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C1=O 409201357 LVQLXPXUDWTGMU-BKUYFWCQSA-N 449.532 4.042 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 409280279 IXLMODBWRQJNEB-UHFFFAOYSA-N 441.148 4.428 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 409301913 BWCZZZHZLWZHDU-UHFFFAOYSA-N 429.318 4.323 30 40 IIEB COc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4ccccc4)n3)sc2c1 2758234 LBNSNGNUHHHYSB-UHFFFAOYSA-N 449.517 4.070 30 40 IIEB N#Cc1ccccc1Sc1ccccc1C(=O)OCCN1C(=O)c2ccccc2C1=O 3275837 QFNFHUGJJWYMNR-UHFFFAOYSA-N 428.469 4.162 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC 6137224 VQIIXDXTLNMYRR-HSZRJFAPSA-N 448.519 4.319 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C)cc1OCC 8722486 SIQYPWLTRGQBJX-RCCKNPSSSA-N 432.476 4.080 30 40 IIEB C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 8845431 DZKIRABXOOFVAA-RUZDIDTESA-N 438.487 4.488 30 40 IIEB COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1Cl 9042061 DPGUBPWMFUVNNT-LBPRGKRZSA-N 440.912 4.090 30 40 IIEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1C 9434519 JSXWDPXOBGWDSB-UHFFFAOYSA-N 428.322 4.148 30 40 IIEB N#Cc1c(N2CCOCC2)nc(NC2CCCCC2)c2c1CCN(Cc1ccccc1)C2 13510903 KFBRYANTIICNNO-UHFFFAOYSA-N 431.584 4.093 30 40 IIEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1[N+](=O)[O-])n1nc(C(F)(F)F)nc1N2 19642874 CVWVNAQFGZBMNA-BMLIUANNSA-N 445.357 4.214 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1 20190451 VXPSJANRPULTTP-HXUWFJFHSA-N 428.554 4.067 30 40 IIEB C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3cccc(C)c3)CC2)C1=O 20311078 HSGHRZVAWVZMBH-HAVVHWLPSA-N 449.576 4.376 30 40 IIEB CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(Oc3cccc(C#N)c3C#N)c2)cc1 35140559 RMXYOPKSEPCKMO-UHFFFAOYSA-N 440.411 4.187 30 40 IIEB C=CCSc1nnc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)s1 222535970 AXDLMOUQPZPOAE-UHFFFAOYSA-N 446.579 4.178 30 40 IIEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C 408592468 YJLLFTXKLQCEEN-HZKAJXRMSA-N 449.938 4.143 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(C)=O)c(Br)c3)S2)cc1 408758536 MBVAVKUICIGRGF-YVLHZVERSA-N 447.310 4.275 30 40 IIEB COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(OC)c1C 409293098 GZXLMDWSXULCJE-UHFFFAOYSA-N 444.329 4.490 30 40 IIEB O=C(O)c1ccc(-n2cccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409408634 YWDDIUOJACWEDM-UHFFFAOYSA-N 434.455 4.435 30 40 IIEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3C3CC3)c2C#N)C1 9512768 SDKAQPLDYJBQRR-LBPRGKRZSA-N 430.603 4.213 30 40 IIEB C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 11018936 ATJBFUNWYVLXRK-UHFFFAOYSA-N 425.941 4.332 30 40 IIEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Br)c2C#N)C1 12378130 GTMQIJPFZPGFIG-UHFFFAOYSA-N 434.315 4.149 30 40 IIEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccc(OC)cc1OC 13388848 PKUCKRWTZJXJPY-KHUIZHDGSA-N 441.553 4.301 30 40 IIEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 19827938 LPRKNXLMYOXJIR-QHCPKHFHSA-N 432.476 4.349 30 40 IIEB C=CCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccc(OC)cc3)n2)SC1=S 97990491 AWBSQXONUDVRCC-MHWRWJLKSA-N 431.564 4.224 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 100133349 YHVDRDASVCDIEZ-FOIQADDNSA-N 429.563 4.361 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)o1 102368917 OTCSSSVMBWYUBC-GHNGSUTGSA-N 439.493 4.161 30 40 IIEB CCCC(NCCCCCCNC(CCC)=C1C(=O)CCCC1=O)=C1C(=O)CCCC1=O 102942065 IBYNZDRKUUARDY-UHFFFAOYSA-N 444.616 4.479 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@@H](C)c1ccccc1 108217265 JZLJECAMLHTJTJ-KRWDZBQOSA-N 438.553 4.021 30 40 IIEB C[C@@H](NC(=O)Nc1cccc(N2C(=O)CNC2=O)c1)c1ccc(-c2cccc(C#N)c2)cc1 541088294 JSZHZNHKGWEWQC-MRXNPFEDSA-N 439.475 4.164 30 40 IIEB N#Cc1ccc(CNC(=O)CCCCC(=O)NCc2ccc(C#N)c(Cl)c2)cc1Cl 619765424 KTGNLVLTOOMDEF-UHFFFAOYSA-N 443.334 4.230 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 8738737 ACMTZLQDRIAVSJ-LFVOPCPISA-N 433.335 4.367 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 8857722 NDYLLOPXMOLRSU-HSZRJFAPSA-N 426.472 4.425 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 9374829 LVYPCTVLNOYBDH-SPEDKVCISA-N 434.565 4.459 30 40 IIEB COc1ccc(CCNC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1OC 13503489 VHZIVQMAHOODJQ-UHFFFAOYSA-N 435.549 4.192 30 40 IIEB COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 13573083 YNWKQTCSFLSTON-QFIPXVFZSA-N 426.476 4.111 30 40 IIEB CCOc1cc(/C=C/C(=O)c2ccc(OC)c(CN3CCOCC3)c2)cc(Cl)c1OC 19354206 XAUMBSJUAIYOGT-FNORWQNLSA-N 445.943 4.484 30 40 IIEB C[C@H](c1nc2ccccc2n1C(F)F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 37176490 NTJZWNVMGYJLCT-CQSZACIVSA-N 438.438 4.434 30 40 IIEB CN/C(=N\c1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 100570686 FRRGARQCLFHABC-INIZCTEOSA-N 438.336 4.274 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 102674489 OPGVMYVDPARICI-AYWGPLOBSA-N 445.471 4.339 30 40 IIEB O=[N+]([O-])c1ccc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 408719427 OSHCPJLRECPIMP-SSDVNMTOSA-N 431.364 4.297 30 40 IIEB C#CCOc1cc(Br)c(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1OCC 408846605 QHHBSDNFTBCQMC-WQZDFCHPSA-N 437.359 4.172 30 40 IIEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)O)S2)cc1 409221594 SNSXJJDIBFZMPK-FDIDITGRSA-N 426.494 4.001 30 40 IIEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1 2373341 LVYPCTVLNOYBDH-JBYIUTFZSA-N 434.565 4.459 30 40 IIEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccccc1[N+](=O)[O-] 2791956 JKHLLULSEAHSAO-LSHDLFTRSA-N 449.439 4.316 30 40 IIEB C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2sc(C)c(C)c2c1=O 3470420 NWCDJBIUWJUTHT-UHFFFAOYSA-N 445.522 4.328 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 9312525 GBCISDBAPNFHID-QMHKHESXSA-N 426.472 4.184 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 9380647 UEBZMSAFWCQOHS-HXUWFJFHSA-N 429.538 4.316 30 40 IIEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)C1 9594780 VDSJJBVEFWGDNG-HUUCEWRRSA-N 431.945 4.131 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 9601133 KZTRCVGNIMTQPX-GOTYSUTNSA-N 429.929 4.495 30 40 IIEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N\S(=O)(=O)c1ccccc1 11859399 CNOMGLVIFRWFCV-ZZEZOPTASA-N 435.368 4.455 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3cccc(F)c3)NCC)C2=O)cc1 13144078 AZTMNOMWVJTXIT-LJQANCHMSA-N 429.517 4.277 30 40 IIEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1 13690729 AZXXFURYXJDZKG-QFIPXVFZSA-N 447.539 4.015 30 40 IIEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 19644088 ZRTJEUJHCCMWOX-OCCRYCDCSA-N 445.943 4.295 30 40 IIEB CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1 20589285 IGVJVLUENUGMHX-WIYYLYMNSA-N 433.533 4.024 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1 100951288 FSAYAXSFTIBYDJ-SFHVURJKSA-N 441.553 4.231 30 40 IIEB Fc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)c(F)c1 408603462 QYVQVFZZZANUJD-AFUMVMLFSA-N 439.470 4.056 30 40 IIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409214734 TWXZRIVDFCOPMW-FFXWWKDOSA-N 434.558 4.116 30 40 IIEB CC(=O)Oc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1 409301307 APZSYYSYUPENTQ-UHFFFAOYSA-N 428.286 4.090 30 40 IIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC#N 409303555 HIHPIQCSLJXEPZ-UHFFFAOYSA-N 446.507 4.246 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)c(OC)c1 1828144 ODBXQOLINQBHCF-JJFYIABZSA-N 447.399 4.447 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC 8741399 QNPNZYIZUBBANC-HXUWFJFHSA-N 436.489 4.252 30 40 IIEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4oc(=O)ccc4c3)c(=O)oc2c1 8764329 SZYGBBVSVQNQHJ-UHFFFAOYSA-N 431.444 4.344 30 40 IIEB biogenic C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)s1 9320748 ZRILRESCEUGNLA-OAHLLOKOSA-N 443.481 4.331 30 40 IIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C)cc2)cc(OC)c1OC 9446406 UEIOCTLBSFTYFJ-HJPURHCSSA-N 446.507 4.028 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(Br)c1OCC#N 15931978 BLGFYWNMDONJJW-LFIBNONCSA-N 444.310 4.252 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102534084 HPFZKBRSUUSLRX-ZHHPLPSFSA-N 445.519 4.184 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 220198506 IBFRDFZHTIEPMV-CQSZACIVSA-N 442.459 4.063 30 40 IIEB Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(-n4c(C)ccc4C)cc3)C(=O)NC2=S)cc1 408756772 TXEJUOVRMJEEFN-PFRKPPGBSA-N 430.533 4.169 30 40 IIEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N\c2cccc(I)c2)c1 409065761 NAUKSRFBBUHLGR-APSNUPSMSA-N 447.026 4.418 30 40 IIEB CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(C)c3)c(=O)c2C#N)cc1 409203726 YQTIJMUXGXAWOI-UVTDQMKNSA-N 442.519 4.436 30 40 IIEB CC1(C)OB(c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2Cl)OC1(C)C 575330405 PUCJXJZGFVRGDP-UHFFFAOYSA-N 426.631 4.305 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1531333417 OOURSZBVIXRNPV-OHBSIKEHSA-N 445.273 4.169 30 40 IIEB COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(C)C 2617048 HSCICSMQJKBRNM-UHFFFAOYSA-N 428.510 4.090 30 40 IIEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N/N=C1/C(=O)Nc2c(Cl)cc(Cl)cc21 3236627 LOTDEWPXYHKAJM-UHFFFAOYSA-N 428.062 4.398 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccncc1 3348988 IKWJWZWIFXALQO-UHFFFAOYSA-N 448.321 4.159 30 40 IIEB COc1ccc(N2CCN(c3oc(COc4ccc(Cl)c(C)c4)nc3C#N)CC2)cc1 9060597 YHDOLXPCYQAMLL-UHFFFAOYSA-N 438.915 4.422 30 40 IIEB C[C@@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9663149 VYMHTPHKIMJGHL-CQSZACIVSA-N 438.582 4.043 30 40 IIEB CCOc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1 9783256 VNMUCCZLVCWJTJ-NRFANRHFSA-N 435.549 4.435 30 40 IIEB C[C@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 11380766 PJKRWELRMQVHOR-ZDUSSCGKSA-N 430.965 4.248 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 16732509 XBMGDTSATKREHQ-DEOSSOPVSA-N 448.563 4.480 30 40 IIEB C=CCn1c(SC[C@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)nnc1C1CCCCC1 57647593 LIENJNVDJPQXPW-IRLDBZIGSA-N 427.618 4.357 30 40 IIEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O 100822403 NWMGFDIQUKMFPY-QLYXXIJNSA-N 432.501 4.374 30 40 IIEB C#CCOC(=O)c1cc(Cl)c2[nH]c(-c3ccc(I)cc3)nc2c1 226344401 FHVVPHNCNXNETO-UHFFFAOYSA-N 436.636 4.278 30 40 IIEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(CCOCc3ccccc3)CC2)n1 585295135 MUUSJNVXLWFIJI-UHFFFAOYSA-N 428.540 4.192 30 40 IIEB C=CCc1cc(/C=C2\NC(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 2929575 TVDDFEAUFJSQFG-IUXPMGMMSA-N 433.291 4.490 30 40 IIEB COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC 6443200 ONRLMHHSKRJDHN-QKFKETGDSA-N 447.535 4.260 30 40 IIEB CCCCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3ccccc3nc21 9216085 MSOUUQLEMKPXMH-SGWCAAJKSA-N 445.910 4.106 30 40 IIEB CN(C)S(=O)(=O)c1cccc(C(=O)[C@H](C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1 9545145 JMWKVIININBUKG-KRWDZBQOSA-N 445.953 4.204 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 12062053 ABQDNRDTZCJHFT-FQEVSTJZSA-N 428.536 4.066 30 40 IIEB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 14634093 FBQSLNWLJGGZQE-INIZCTEOSA-N 433.464 4.417 30 40 IIEB O=C1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1 17313408 YNSAYQQRWYZWMG-HLQTZPMBSA-N 434.452 4.045 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015439 ZOUGBHMYUZQRBA-VWLOTQADSA-N 425.532 4.078 30 40 IIEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC 59484731 HKDDKHVLJHIUTA-WSDLNYQXSA-N 430.302 4.015 30 40 IIEB COc1ccccc1[C@H]1N(Cc2ccccc2)CC(=O)N1/N=C(\C)c1ccc([N+](=O)[O-])cc1 59959493 ODQPCBAEYUYYOW-YYLNTILESA-N 444.491 4.371 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973814 LRDZPNCSBMWLFZ-UKUDRTMLSA-N 436.917 4.326 30 40 IIEB C=CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1 101325234 VLBMHLCAWNSEGB-IDTYTIONSA-N 443.481 4.175 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 102770764 DXTHZNUCQLEOKV-IYGWJSLMSA-N 440.499 4.069 30 40 IIEB C=CCOc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10364142 LNDOCXZUSPWFLP-UHFFFAOYSA-N 436.961 4.398 30 40 IIEB C[C@@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)Nc1ccc(C#N)cc1 13027414 IGHXRJJBCFZIBH-OAHLLOKOSA-N 442.562 4.376 30 40 IIEB C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C(C)(C)NC(C)(C)C4)c1ccccc1 13633691 KAXVCWXZVMSPGB-MZJWZYIUSA-N 434.569 4.439 30 40 IIEB CCc1ccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 35310796 LSIYSOQZWDDICC-UHFFFAOYSA-N 433.537 4.186 30 40 IIEB CCc1ccccc1NC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 35311941 BCCHMQQXXCAKMG-UHFFFAOYSA-N 433.537 4.186 30 40 IIEB C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)s1 223890235 GCEVYYSIQOPCDJ-UHFFFAOYSA-N 446.579 4.178 30 40 IIEB Cc1sc2ccccc2c1CN1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1 251978470 FHFPWQJBTSIQFW-CJFMBICVSA-N 448.592 4.339 30 40 IIEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1 409097587 MRPJBTUUWREZID-YDZHTSKRSA-N 437.412 4.322 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCC(C)C)cc1 2463660 LXVAJEIPGXPGQW-NRFANRHFSA-N 428.554 4.491 30 40 IIEB C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCOC)cc1OC 2703631 PPFPAYOKUVLVKR-HSZRJFAPSA-N 449.503 4.175 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1ccccc1 5847763 MAWBTFDBXRIMEC-MZHDSZJTSA-N 429.501 4.270 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl 6645199 NFDNJDNCPYIOQI-DHDCSXOGSA-N 447.274 4.233 30 40 IIEB C=CCOc1ccc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc1OC 8411284 QPFLVHATSSKXPS-FZFSNDCFSA-N 438.534 4.183 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccccn2)C1 19235512 HXNQGAQFXNSXKP-MUUNZHRXSA-N 439.559 4.434 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F 26532844 HYRDOPACZWXJMZ-OAQYLSRUSA-N 447.422 4.216 30 40 IIEB CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1)c1cccs1 27987554 YZQYFXVCZBAJOY-KNQAVFIVSA-N 448.544 4.335 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([C@@H](C)CC)cc3)C2=O)cc1OC 41077967 FYWPAABCPWNBEZ-RZKQZQCBSA-N 434.492 4.440 30 40 IIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@@H]12 61996964 YYNSVIHMXBJYSY-MXCHMSEPSA-N 439.556 4.031 30 40 IIEB biogenic C=CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1cc(Br)ccc1O 408604468 JPWWJYLJHCBNTP-UHFFFAOYSA-N 434.275 4.054 30 40 IIEB CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCOC)C1=O)OCO2 409086947 HZTQXKDFTGSWFP-KQMFPYIFSA-N 426.494 4.064 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)=O 409319844 MNNQAYQXWITTNE-UHFFFAOYSA-N 442.313 4.309 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O 409322230 JJKXQMWPSXBYQC-LBPRGKRZSA-N 430.302 4.269 30 40 IIEB O=C1CC[C@@H](C(=O)N2C[C@@H]3[C@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c2ccccc21 1536954226 SGTKJGNKMKDBOY-UPJWGTAASA-N 441.318 4.376 30 40 IIEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1 849267 CRVAJRYABNNSMQ-COPMAWBXSA-N 427.526 4.074 30 40 IIEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc3c(c2c1=O)CCC3 9632393 OUUVPXRFTHAODG-UHFFFAOYSA-N 441.578 4.255 30 40 IIEB COc1ccc(OC)c(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1 13770236 VFFAUUKBKHMFGU-UHFFFAOYSA-O 447.342 4.352 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC(C)C)cc1 20192517 DLTOHNWBIBEPHX-NRFANRHFSA-N 442.581 4.455 30 40 IIEB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1F 59523046 CGMSAUYCMIUHQR-QOTFIAKNSA-N 434.493 4.132 30 40 IIEB C=CC[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)S 64219219 QAVBUGLCIVYDDW-VLIAUNLRSA-N 425.506 4.017 30 40 IIEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2C2CC2)cc1 89292448 UDXBQNHJQGHXKT-XUKXGFMLSA-N 437.521 4.021 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 100455429 QRSMBLRLHMZWQA-AYWGPLOBSA-N 444.487 4.029 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1C 102706566 DZJPSBAGZAKEKM-HOGKFDNTSA-N 441.499 4.381 30 40 IIEB CCCCCCCCCS(=O)(=O)N/N=C/c1cccc(I)c1 3151489 PMXAGRGWZILBEY-NBVRZTHBSA-N 436.359 4.295 30 40 IIEB CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(C#N)cc4)C2)C3)cc1 4237469 WSIPVEGQUAETBG-GHTZIAJQSA-N 441.556 4.368 30 40 IIEB biogenic,in-vitro Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 8825867 CVQRBWBNJSVNLZ-QGZVFWFLSA-N 441.553 4.472 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 13551285 OKHUGMDUYNSBGZ-NRFANRHFSA-N 442.943 4.269 30 40 IIEB CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(-c2ccccc2)cc1 16163001 LAPZZYRSWUQZBW-FOWTUZBSSA-N 436.730 4.171 30 40 IIEB CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc([N+](=O)[O-])c2)cc1 17783681 QUWVAHHVWLTBFI-YYDJUVGSSA-N 429.432 4.379 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc2cc(Br)ccc2oc1=O 20617679 JYBQPHKUJDBQDS-GQCTYLIASA-N 445.265 4.477 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 102433491 NPFCRNGDBAHRFA-AYWGPLOBSA-N 437.536 4.488 30 40 IIEB CCOc1cc(Br)c(/C=N/n2c(S)nnc2-c2ccccc2)cc1OC 409063734 BSXCIUKWAYUNHN-RGVLZGJSSA-N 433.331 4.286 30 40 IIEB COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 8952734 JOMAEHBZUXNYRX-OISJYKBISA-N 448.556 4.159 30 40 IIEB biogenic COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2Cl)cc1OC 9347717 UDLRUZBCUFEJFG-FPTDNZKUSA-N 436.899 4.364 30 40 IIEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 9498500 TXTZUQIOAVBOAB-UHFFFAOYSA-N 438.553 4.481 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 9510892 WANTZTOHZFXRTD-VOIUYBSRSA-N 426.476 4.070 30 40 IIEB CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1 13470793 PCSOSCOHHHRAHF-QFIPXVFZSA-N 429.476 4.044 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1ccccc1OC 14075281 BRRSBNNBNKDVAX-UHFFFAOYSA-N 427.530 4.156 30 40 IIEB O=C1/C(=C/Nc2ccc([N+](=O)[O-])cc2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20131993 ZPZUOXUPKDCZLD-STZFKDTASA-N 435.461 4.081 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 35242468 NLMOXGPLAAUMAB-MSOLQXFVSA-N 444.601 4.147 30 40 IIEB COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2c1 44166838 SCRHUTSXLIEUFG-UHFFFAOYSA-N 434.927 4.301 30 40 IIEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OCC 59136169 AREBPHBYGONHAA-NTCAYCPXSA-N 426.469 4.461 30 40 IIEB C=CCn1cc(Br)c(NC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)n1 95996415 HHBPFVSEBPRNTR-INIZCTEOSA-N 435.322 4.218 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102892445 FIHPKVIXYRLVGH-NXLSWJSLSA-N 441.483 4.388 30 40 IIEB Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408967818 VCAQXHQWGQRXKZ-SSDVNMTOSA-N 432.889 4.054 30 40 IIEB CC(=O)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409287686 YAOKLTRIAHXSLR-UHFFFAOYSA-N 434.452 4.160 30 40 IIEB CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Cl)cc2)n(C)c1=O 3015680 ITAAPSQYNHJAPA-UHFFFAOYSA-N 429.952 4.062 30 40 IIEB COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1Cl 9042064 DPGUBPWMFUVNNT-GFCCVEGCSA-N 440.912 4.090 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCc3nc(-c4ccc(C)c(F)c4)no3)nnc12 12548822 PYXQUNVOYVGSFQ-UHFFFAOYSA-N 448.483 4.020 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 15952923 JOMAEHBZUXNYRX-WABAKIATSA-N 448.556 4.159 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C2\Nc3ccc(Cl)cc3[C@H](c3ccccc3)N2)cc1 16310395 KLZWOHDPUWPFEK-FQEVSTJZSA-N 426.929 4.002 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccc2F)C1 19015874 QKYAORIAZZYVBT-HHHXNRCGSA-N 444.554 4.410 30 40 IIEB COC(=O)c1ccc(Cl)c(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)c1 408751015 VKESVMUYRXWERK-RMORIDSASA-N 427.848 4.283 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC 408873977 YBEZODVKVJYYEF-WJDWOHSUSA-N 442.924 4.135 30 40 IIEB C#CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC 408931850 QZQDUUVNHXWVJE-LFVJCYFKSA-N 443.341 4.447 30 40 IIEB N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 2362595 BFJUCSMIRXOCEV-IBGZPJMESA-N 426.929 4.312 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(Cl)cc4)CC3=O)n2)cc1OC 3225653 COLZYMFYUKUCRH-UHFFFAOYSA-N 441.940 4.193 30 40 IIEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 8663921 DXFSTDGUVQHOLG-YUCJCZDXSA-N 436.306 4.178 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(C)cc1 8893039 VMHJPLYATCPREN-ZHHPLPSFSA-N 436.552 4.157 30 40 IIEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccn2C)n(Cc2ccc(F)cc2)c1C 9535599 UAZPEEJOIFJLKP-HSZRJFAPSA-N 433.531 4.278 30 40 IIEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(N3CCN(Cc4ccccc4)CC3)cc1)OCO2 13477149 ZXHBXUDGKHTLHK-WGOQTCKBSA-N 444.491 4.396 30 40 IIEB CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1 20573468 IIIJOUVCTJMMOQ-GHTZIAJQSA-N 433.533 4.024 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCC[C@H](C)C3)C2=O)c(OC)c1OC 20611349 FOGOXDHCPJCCCE-RANIVTSPSA-N 439.508 4.266 30 40 IIEB biogenic N#CC1(NC(=O)COC(=O)/C(=C/c2ccc(OC(F)F)cc2)c2ccccc2)CCCC1 23580311 ZMLDMIYRCITNKN-XSFVSMFZSA-N 440.446 4.324 30 40 IIEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 101313866 VLQMJEZUUTWGGF-ZWTLYLSISA-N 444.981 4.051 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F 102377931 TWGSKHGXFWUFJK-GHNGSUTGSA-N 439.468 4.091 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102707461 YMMWOFGXNFWGTE-HOGKFDNTSA-N 448.475 4.405 30 40 IIEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 227059401 LBAJQQNSBUZYPU-SVPMTZDESA-N 428.517 4.132 30 40 IIEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OC 408989061 JPOTXKWTTYYHNX-ZHZULCJRSA-N 434.492 4.051 30 40 IIEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 409060403 ROCCTEXPMLBGOT-FFXWWKDOSA-N 426.494 4.416 30 40 IIEB Cc1nn(-c2ccccc2)cc1C(=O)[C@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3 588348485 OJFNGAYPNXFNPB-INIZCTEOSA-N 429.505 4.260 30 40 IIEB COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C#N)cc4)c2=O)C(=O)CC(C)(C)C3)cc1 1424552 KUGWRLBUQTZIGL-UHFFFAOYSA-N 441.487 4.125 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 9243831 QVQMMMYKJOTNCT-HSZRJFAPSA-N 436.552 4.396 30 40 IIEB C=C(C)COc1ccccc1CN1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1 12188577 ZJYABDKYAHUVQV-UHFFFAOYSA-N 431.462 4.478 30 40 IIEB C=C(C)[C@@H](O)Cc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2 14618658 ZPLRHVOLPIEMDN-SFHVURJKSA-N 436.460 4.241 30 40 IIEB biogenic,in-vitro C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OC 59135236 XVESLMNUKFDIDD-OQLLNIDSSA-N 428.803 4.006 30 40 IIEB CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@@H]1O 104785648 HVUMOYIDDBPOLL-WMIMKTLMSA-N 430.626 4.273 30 40 IIEB endogenous,in-man C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 409049572 WQTFQSXEHNGYQW-OQLLNIDSSA-N 449.677 4.325 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 796015 DMFFTBJDDXUOMK-JOCHJYFZSA-N 433.460 4.118 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O 2619517 BPCUBYMQZZFFRO-HNNXBMFYSA-N 443.594 4.066 30 40 IIEB COCCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N\c1ccccc1 8400404 UZZHNTROEXZQBA-WJCPARMISA-N 433.327 4.405 30 40 IIEB C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1[C@@H]1COc2ccccc2O1 8861275 KKWAKOLMYDJZII-SFHVURJKSA-N 433.493 4.319 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc2c(c1)OCO2 9290056 GNKVVOPUSPJCRL-UHFFFAOYSA-N 426.473 4.038 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1 9357201 VCCJMTPYRURVLM-NRFANRHFSA-N 427.472 4.228 30 40 IIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1O 13915681 RBXGDKKYWQLZGY-REZTVBANSA-N 445.067 4.280 30 40 IIEB C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccc(F)cc2)C1 19014206 CNKAPXSATGSLQG-MHZLTWQESA-N 427.523 4.072 30 40 IIEB CCCNc1c(N/C(O)=N/CC2CCC(C(=O)OCC)CC2)c(=O)oc2ccccc12 28048834 COSLUYZEJHCRTF-UHFFFAOYSA-N 429.517 4.310 30 40 IIEB COc1cccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1OC 40267209 WSEWRHAMOLPSPZ-ZUOKHONESA-N 436.443 4.205 30 40 IIEB O=C(Nc1ccc2c(c1)OCCO2)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 96792953 VYXLNMIJRKWFML-ZHZULCJRSA-N 430.416 4.271 30 40 IIEB CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C1=O 408729789 DBPYZHYSTABRBI-CGLYZJLBSA-N 438.483 4.096 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCC(=O)OCC 409019382 YXXWBWIKMAIVEE-QCUKBLKESA-N 433.526 4.200 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2055255 YGWXTNLCOQROKU-FQEVSTJZSA-N 443.540 4.270 30 40 IIEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 2639941 BORZSZFHXRCYLB-QFIPXVFZSA-N 441.507 4.359 30 40 IIEB C=CCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1ccc(Cl)cc1 8636997 XEJXYUUTTPDNBS-UHFFFAOYSA-N 427.917 4.225 30 40 IIEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3ccc(OC)cc3)c(C)c12 8876987 INKLMHOYYUIWGS-UHFFFAOYSA-N 435.520 4.275 30 40 IIEB biogenic CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 8996566 ZCRSNYDPYKPNFQ-OAQYLSRUSA-N 434.448 4.173 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@H](/C=C/c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1 9130556 VOQQNNDPEMNPGA-NELULTBKSA-N 428.492 4.257 30 40 IIEB C=CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 13505939 XJWUVFXCOAMALH-XMMPIXPASA-N 434.561 4.372 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 14076982 QIUDLZOPISEQDM-IBGZPJMESA-N 442.581 4.087 30 40 IIEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 59523056 RRBJCRPHGVDJQE-BWVMJMHOSA-N 446.529 4.001 30 40 IIEB N#Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)c1 90610093 JFSUFFCJCVATSW-UHFFFAOYSA-N 448.280 4.478 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC 170411958 FMCMPQAOCRHTEC-JOCHJYFZSA-N 439.508 4.097 30 40 IIEB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1 226053130 KWZSPIDPQMOVFU-UHFFFAOYSA-N 433.533 4.433 30 40 IIEB C#Cc1cccc(Nc2nc(Cl)nc3cc(OCCOC)c(OCCOC)cc23)c1 299754506 APZVVKLXFKODGR-UHFFFAOYSA-N 427.888 4.059 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 408790331 OYVHFPBTUPPPTC-OAQYLSRUSA-N 441.439 4.386 30 40 IIEB O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1)Nc1ccc(F)cc1 408931316 JWZGQGSLVHIXJD-WPWMEQJKSA-N 433.483 4.430 30 40 IIEB CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(OC)cc1 409136706 UOGBWINXXBOWOV-UHFFFAOYSA-N 427.460 4.069 30 40 IIEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccccc2)cc1 13574731 RGGTVUPSBWMWQD-JOCHJYFZSA-N 438.487 4.255 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1ccccc1 18033986 MAWBTFDBXRIMEC-RAFWRMIMSA-N 429.501 4.270 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1 20057256 WZWPQWBAUHMPKX-NRFANRHFSA-N 442.581 4.455 30 40 IIEB COc1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)c([N+](=O)[O-])c1 20196730 GXYACOHWJVHEMN-AFUMVMLFSA-N 438.484 4.152 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1 20309133 HCBRSAUVYNVBHU-JOCHJYFZSA-N 430.504 4.075 30 40 IIEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 27017011 OPDHEFMDKZWCEC-QHCPKHFHSA-N 444.560 4.370 30 40 IIEB CCCCCCCCCCCCN1CN=C(NS(=O)(=O)c2ccc(OC)cc2)NC1 102348204 CJXPUSBYCKZMLP-UHFFFAOYSA-N 438.638 4.071 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 220736360 UGIBOJHOZDLYSD-HXUWFJFHSA-N 436.961 4.397 30 40 IIEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC 408570308 KWLQEDVWIJTXQA-HXUWFJFHSA-N 444.488 4.398 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702447 CVVBRJIKFFYFLB-FQEVSTJZSA-N 445.537 4.246 30 40 IIEB N#CCOc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 2771510 QFFQKLXUYMWQAC-QHCPKHFHSA-N 425.513 4.402 30 40 IIEB N=C(N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21)SCc1ccc([N+](=O)[O-])cc1 9059324 JZUIKUIHJJXZRZ-NJNXFGOHSA-N 445.504 4.303 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 12062143 FDLWVFRUZDMWAP-FQEVSTJZSA-N 428.536 4.066 30 40 IIEB N#CC1(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)CCCC1 12903686 VAZUKJDDHIHCCT-UHFFFAOYSA-N 446.536 4.112 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nc2cc(C(=O)O)ccc2c1=O 13145687 RLSGZEHEDWPXBM-LBPRGKRZSA-N 443.912 4.053 30 40 IIEB C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4)o3)cc2)C1 36627872 RVAKCSVGYZNTMF-KRWDZBQOSA-N 436.537 4.246 30 40 IIEB N#Cc1c(CCCNC(=O)C2c3ccccc3Oc3ccccc32)nn(-c2ccccc2)c1N 40087161 PKWXPPXJLOUMNW-UHFFFAOYSA-N 449.514 4.313 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccn2)C1 72391187 MBKUEJPRSNLYSM-MHZLTWQESA-N 426.564 4.271 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100902703 MKQOYXUIMNORQE-VLYZUMCXSA-N 449.557 4.390 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069961 PCEBJUBIXOFVSH-NHFXJNLRSA-N 449.304 4.466 30 40 IIEB CCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O 257198771 IBLGFCZQHLJEGS-KBEAXISDSA-N 425.637 4.040 30 40 IIEB C=CCN1CCN(S(=O)(=O)c2nc(-c3ccccc3)oc2-c2ccc(Cl)cc2)CC1 585152340 QWQCUCRFTMHDRL-UHFFFAOYSA-N 443.956 4.154 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1 3485628 KFKAQPLYDIYAAB-OAHLLOKOSA-N 428.558 4.038 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccccc1F 8980427 NYEYQIOCBWSAJB-LFVOPCPISA-N 445.560 4.053 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc21 9167310 VTXHLQRTOISDAI-UHFFFAOYSA-N 434.945 4.220 30 40 IIEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)CCCC3 9234263 RMYWTDUBZOUDAD-OPEKNORGSA-N 447.476 4.315 30 40 IIEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)S/C1=N\c1ccc(Cl)cc1 13095801 LXPDZJVQBZEZRJ-SMHGFSNISA-N 428.945 4.101 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F 13690008 JEPUSEOJFIXGIW-SFHVURJKSA-N 439.468 4.247 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 16741362 KUBZBCWVKQKYCA-OAQYLSRUSA-N 434.448 4.232 30 40 IIEB N#CCSc1ccccc1NC(=O)CNc1ccc(S(=O)(=O)C2CCCC2)cc1 40115536 YWZLYVDKLPFSGD-UHFFFAOYSA-N 429.567 4.069 30 40 IIEB CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCO)cc1 100120635 PITRRWWILGYENJ-UHFFFAOYSA-N 440.621 4.417 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 100455434 QRSMBLRLHMZWQA-ZHHPLPSFSA-N 444.487 4.029 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2F)s1 102618179 BNGINQZTTPFCPX-REQDGWNSSA-N 433.511 4.087 30 40 IIEB C/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(OC)c(OC)c1OC 103371636 JSVIECNDEDQAPS-BULJDOJKSA-N 449.479 4.257 30 40 IIEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1O 409294108 NNRSNENHNXFFPP-UHFFFAOYSA-N 441.443 4.415 30 40 IIEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1 1081802710 QRWXVGKZHPZJLW-AZHVYHFMSA-N 444.439 4.467 30 40 IIEB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSC1=N[C@@H]2C=CC=C[C@@H]2N1 8781254 OQLDQWYNVUEHJE-JEBWWYPVSA-N 449.605 4.071 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 8845744 QLQSEHKLEYBYQE-XCLFUZPHSA-N 448.500 4.258 30 40 IIEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(OC)c2)s1 9374303 LJUSDCYZVDOTMT-OAHLLOKOSA-N 443.506 4.035 30 40 IIEB Cc1occc1-c1nnc(SCC(=O)N(CCC#N)Cc2ccco2)n1-c1ccccc1 9593252 CRLDMGXIWLLHGO-UHFFFAOYSA-N 447.520 4.463 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)ccc1O 9763878 HXWZUXUXGWBLBQ-FQEVSTJZSA-N 436.851 4.232 30 40 IIEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccc(C(=O)O)cc3)cc2OC)cc1 12572329 MNGQNVBFOMAUFW-AFUMVMLFSA-N 434.448 4.205 30 40 IIEB Cc1cc(C)c(C#N)c(N2CCC[C@H](c3nc(N4CCCC4)ncc3-c3cccnc3)C2)n1 13566970 PJFADIOADFNVAR-NRFANRHFSA-N 439.567 4.406 30 40 IIEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 14135052 RWBIOYKSAAKHOV-NFJKTXFASA-N 447.412 4.455 30 40 IIEB O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 16006003 FCNTWXJDPMZMQU-VQHVLOKHSA-N 438.336 4.116 30 40 IIEB O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)c1ccc(Br)cc1 16739662 CBHOOEVNTPXVEI-UTIZNNRUSA-N 442.338 4.309 30 40 IIEB Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)sc1CC(N)=O 24902260 WOFVXSJPCHZTLG-UHFFFAOYSA-N 445.614 4.005 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 27103908 OMGBHCUSGBVKBP-SFHVURJKSA-N 449.580 4.303 30 40 IIEB NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1 27828117 CUZSTJAMVMRJBQ-ZXQIJLNISA-N 443.528 4.355 30 40 IIEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1nc2ccccc2s1 100628277 VDKFHHPFJIMBSS-XGTYDZQNSA-N 428.514 4.416 30 40 IIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccco4)c(=N)c32)cc1 101101289 ISIWHMRGFZMUNU-HXUWFJFHSA-N 431.492 4.180 30 40 IIEB CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(CC)cc2)s1 102598850 GKKAINGIFXYHHE-IBOXJLQUSA-N 441.534 4.432 30 40 IIEB O=C1[C@@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 408731589 NUNVTOGUQGYNJV-DZJIBCRWSA-N 428.875 4.351 30 40 IIEB CCN(CC)c1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1 409354282 BKONYFXCYXGGPP-UHFFFAOYSA-N 429.524 4.238 30 40 IIEB CC(C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409355995 FZKCOCLUOCYDAC-UHFFFAOYSA-N 436.693 4.187 30 40 IIEB N#Cc1ccccc1COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409363441 WOSVMQYAKSJCIX-UHFFFAOYSA-N 430.851 4.088 30 40 IIEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)c(F)c1 662249 DILONQRSVRIYCY-UHFFFAOYSA-N 425.416 4.358 30 40 IIEB COc1cc(/C=N/OCC(=O)NCc2ccc(Cl)cc2Cl)ccc1OC(F)F 3326083 SVQIBDJYVHLSLR-KTZMUZOWSA-N 433.238 4.270 30 40 IIEB COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(CCc2ccc(OC)cc2)C1=O 9850518 URUNOUZSRAMTEF-NVEQVSHNSA-N 448.903 4.350 30 40 IIEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)o1 13592127 CKOAFKQQLNQTCA-SSDVNMTOSA-N 429.396 4.129 30 40 IIEB Cc1ccc(S(=O)(=O)NC[C@H](NC(=O)Nc2cccc(C#N)c2)c2ccccc2)c(C)c1 72306113 PRNAQMMKVIWGAZ-QFIPXVFZSA-N 448.548 4.016 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2069341 ALWZVTRHYVZHAU-OAQYLSRUSA-N 443.540 4.270 30 40 IIEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CC=C(c4ccc(F)cc4)CC3)C(=O)O[C@@H]1C2 4073125 MHXARIVPIJEABA-WJXVZKHPSA-N 425.544 4.442 30 40 IIEB biogenic CCCCN(CCCC)CCCNC[C@H]1C(=O)O[C@H]2C[C@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]21 9356567 XACOJSKEQRDALU-BIGIFDKBSA-N 434.665 4.395 30 40 IIEB N#Cc1ccccc1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9965647 WYPMJCMBDOXWLQ-UHFFFAOYSA-N 427.533 4.424 30 40 IIEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 12539139 JDFQPKDYRJLIGR-UHFFFAOYSA-N 442.387 4.070 30 40 IIEB C=CCn1c(SCc2nc(-c3ccsc3)no2)nnc1[C@@H]1COc2ccccc2O1 14249633 QTCPDAAYEGVNRT-INIZCTEOSA-N 439.522 4.380 30 40 IIEB CCc1ccc(/N=C2\C(=O)N(CN3CCC[C@H](C(=O)N(CC)CC)C3)c3ccccc32)cc1 100187286 WMRUNPLAOOYTCJ-UBUZMBAGSA-N 446.595 4.254 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1Cl 102800691 GHIMZBNLATZDCI-LFVOPCPISA-N 442.830 4.410 30 40 IIEB CCCCCCCCOC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)OCCCC 104036933 GXMSCSVUHKUYLI-GOSISDBHSA-N 434.526 4.402 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)cc1 409199024 AXNAESZEXXUBQK-STZFKDTASA-N 446.532 4.389 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1 409327006 PWMXGZJMDWUSDV-CYBMUJFWSA-N 442.313 4.480 30 40 IIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(O)c(OCC)c2)C1=O 872417 HOJMPBXDIRGQLV-UYRXBGFRSA-N 441.505 4.343 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(OC)c3)C(=O)N2C)cc1 1012430 GPETYRPKMNMIMC-QIHNDPBESA-N 446.912 4.465 30 40 IIEB C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 2729894 IJWVOWBIMOVBKD-LJQANCHMSA-N 427.888 4.091 30 40 IIEB CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)c2ccc(OC)cc2)CC1 9076176 YYWPRBDDQXMVCM-HXUWFJFHSA-N 430.508 4.073 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/[C@@H]1CC=CCC1 9612930 ZOXHAJJPOAEQSU-HFITWMCCSA-N 430.486 4.158 30 40 IIEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1 20035484 WKTMSUUWGXUFDE-UHFFFAOYSA-N 427.456 4.484 30 40 IIEB COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC 20059109 RMMXHLONTJJVIG-CMJOXMDJSA-N 447.535 4.260 30 40 IIEB N#Cc1ccc(CN2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 22785172 DWWZVLQUISEMJZ-RUZDIDTESA-N 428.511 4.195 30 40 IIEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504346 JRIUPLSQKUHYQP-ANUZPMASSA-N 444.578 4.126 30 40 IIEB O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 100482243 UWSJONFPLPIHFT-XKZIYDEJSA-N 444.163 4.140 30 40 IIEB CC(C)c1ccccc1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 101316609 UQFXTULWFMQZHC-SBONIWPVSA-N 434.627 4.382 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408994689 ZQAZBTKQVKBEAK-MOSHPQCFSA-N 440.521 4.227 30 40 IIEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OC(C)(C)C)cc1 409404109 CBJSOYPRHGUZIL-HTUUBCJYSA-N 431.536 4.412 30 40 IIEB O=C(ON1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1Cl 1383941 KWDNGROGCBYZRR-LIKPIUCQSA-N 429.859 4.304 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O 2619518 BPCUBYMQZZFFRO-OAHLLOKOSA-N 443.594 4.066 30 40 IIEB CCOC(=O)c1ccc(NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)cc1 3158239 YNTSORAGJHFCJD-UHFFFAOYSA-N 443.218 4.133 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(Cl)ccc3C)ccc21 9167195 IXTDIDJQMWOHDH-UHFFFAOYSA-N 434.945 4.387 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1ccco1 13572997 IJYTWBVKDVXQLZ-IBGZPJMESA-N 428.448 4.257 30 40 IIEB C=CCN1CCN(C(=O)CC2CCCC2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O 19015651 ISJBCQRMVYPPTQ-XMMPIXPASA-N 431.580 4.344 30 40 IIEB CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 19287939 QZGOXYZDLRDGDS-SFHVURJKSA-N 434.330 4.379 30 40 IIEB C=CCN1CCN(C(=O)c2c(C)noc2C)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19580090 WIBXALTUCINPDG-XMMPIXPASA-N 443.547 4.288 30 40 IIEB N#C[C@@H](C1=NS(=O)(=O)c2ccccc21)c1nc(-c2ccc(Br)cc2)cs1 33853726 KZAXRKVOZCFFGH-AWEZNQCLSA-N 444.335 4.371 30 40 IIEB CCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O 51366941 WQJSKPSPXDJVHT-JIIKEMMSSA-N 426.498 4.238 30 40 IIEB C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224627108 AHZGXUIOLBNOFA-UHFFFAOYSA-N 444.336 4.478 30 40 IIEB Cc1ccc2[nH]c3nc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc3c2c1 2074124 PXMDYPHZYTYISY-UHFFFAOYSA-N 434.550 4.357 30 40 IIEB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(C#N)cc1 9255783 PWRJEKUSIAMECT-NSHDSACASA-N 428.315 4.225 30 40 IIEB O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 12428966 MEPGFXSCMACINL-FRKPEAEDSA-N 447.026 4.418 30 40 IIEB COCCN1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)O)c2)S/C1=N\c1ccccc1 13063331 JZLAAKPHSHYBCG-RAFWRMIMSA-N 447.516 4.426 30 40 IIEB Cc1cc(-c2nccs2)nc(C2CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)n1 19118667 GAUUQDWWWSRPJE-UHFFFAOYSA-N 432.593 4.411 30 40 IIEB COc1ccc(-c2cc(CSc3nc(-c4ccc(OC)cc4)c(C#N)c(=O)[nH]3)on2)cc1 31610211 SNGSKJALWONYQP-UHFFFAOYSA-N 446.488 4.273 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 36007219 XYXVFTSWXINOOS-JWXNVNEYSA-N 425.828 4.039 30 40 IIEB CC(C)c1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 101316661 TVXNXQDFMMGVSU-WNJSPFFUSA-N 442.606 4.044 30 40 IIEB Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 102368270 YJPYTHLOLBTEHK-ZHHPLPSFSA-N 443.503 4.194 30 40 IIEB CCOC(=O)c1sc(N/N=C2\C(=N)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C 103021866 SJXICHKEMUXOEY-SFFQLIFZSA-N 441.513 4.051 30 40 IIEB CC(/C=C\c1ccccc1)=N\NC(=S)SCN1C(=O)[C@@H]2CC[C@@](C)(C1=O)C2(C)C 103749480 BSDWPQGOMMDYPO-XMTQMYKGSA-N 429.611 4.452 30 40 IIEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408896950 LVSQAGSJAOZTNH-UHFFFAOYSA-N 449.547 4.157 30 40 IIEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O 409128060 IKIFPNYLWZXDLL-GZTJUZNOSA-N 431.261 4.246 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(C)c1OC 1531340814 NXZPQZWTDHQZIO-FSJBWODESA-N 444.329 4.319 30 40 IIEB COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1 657913 RCRPVXFRTIGNPY-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(Cl)cc1 8711612 WOOQKOODHIVYLQ-XFIKSZSMSA-N 443.956 4.479 30 40 IIEB COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 14605423 FQHYZVVPAMCFAZ-RUZDIDTESA-N 433.552 4.066 30 40 IIEB CCOC(=O)c1sc(NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C 20100729 WWRVLXRWNZGINE-UHFFFAOYSA-N 437.315 4.437 30 40 IIEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1Cl 59535725 NTEXWVZRYTYKAK-UFFVCSGVSA-N 426.767 4.499 30 40 IIEB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 70692130 MGAZFFQYKGEHGK-PYIZLYANSA-N 446.584 4.386 30 40 IIEB biogenic CCCCCCCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2ccccc21 100504352 WTDFQKBZXMCHKZ-UHFFFAOYSA-N 439.537 4.048 30 40 IIEB C=CCN(Cc1ccc(C(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224481014 JIDASVDDEWTYDV-UHFFFAOYSA-N 432.973 4.389 30 40 IIEB COc1ccc(OC)c(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 408730730 USEDYFKQSJYGCG-PCLIKHOPSA-N 436.533 4.201 30 40 IIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)cc1 409007942 SDHKAICHFUYVGL-ZVHZXABRSA-N 434.452 4.375 30 40 IIEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(F)cc1 409083352 OBPTXDHYOFWDCA-UDWIEESQSA-N 440.496 4.248 30 40 IIEB C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 409246149 FSKFCJCYCFPIIK-WOJGMQOQSA-N 433.920 4.068 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 2190940 RLHGIYCAVXZGTD-KSFYIVLOSA-N 439.533 4.005 30 40 IIEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](C)CC2=O)N1 6443251 WVYCQLGIVWARGM-OWJWWREXSA-N 430.552 4.309 30 40 IIEB CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccc(OC)cc2)n1C 9186509 JGBFUZUYWWHYCB-HKOYGPOVSA-N 445.932 4.225 30 40 IIEB CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(C#N)c2)c2c[nH]c3ccccc23)cc1 9244381 KFJZYRMHJMUJGL-HSZRJFAPSA-N 444.560 4.216 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1 9263507 DTJUEMOWJAYVBL-GFCCVEGCSA-N 441.538 4.462 30 40 IIEB COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 13286401 LKBNVSJNVDQSCU-BUVRLJJBSA-N 434.521 4.033 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC(C)C)cc1 16945468 DWJMEJDOEJKXPN-JOCHJYFZSA-N 440.540 4.377 30 40 IIEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)C1 17244494 SCQPIHUOOMHNIW-GASCZTMLSA-N 443.594 4.027 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2C(=O)O)cc1 18199208 KSZAGXBLABZFCS-QFIPXVFZSA-N 429.476 4.452 30 40 IIEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1 20236182 DZRLXWMDQALALN-UHFFFAOYSA-N 437.496 4.034 30 40 IIEB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 22797309 WZFGHRVUDYFRQS-SANMLTNESA-N 440.547 4.064 30 40 IIEB CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cn(CC)c4ccccc24)C3=O)CC1 32501346 QOMLTJIHEBUZPN-IWIPYMOSSA-N 431.536 4.121 30 40 IIEB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32638431 QFZMTDWXBNOYTL-ODLFYWEKSA-N 426.538 4.361 30 40 IIEB O=S(=O)(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(F)c(C(F)(F)F)c1 58378275 GVAARFLWBDIGOR-UHFFFAOYSA-N 437.724 4.217 30 40 IIEB N#CCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1ccccn1 72308636 XYSGYGAMTDYHJI-IBGZPJMESA-N 435.578 4.298 30 40 IIEB CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cc([N+](=O)[O-])ccc2O)C(=O)C1 100003706 TWUHEIIWRXSORR-LJQANCHMSA-N 429.469 4.160 30 40 IIEB O=C(Nc1ccc(NC(=O)[C@@](F)(Cl)C(F)(F)F)cc1)[C@@](F)(Cl)C(F)(F)F 102061825 WZVREIUIWNWSLU-UWVGGRQHSA-N 433.082 4.497 30 40 IIEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C)cc1 408912026 LPXNOMTUXLEKRP-PGBYLALNSA-N 440.521 4.481 30 40 IIEB CCOC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409286398 YNHZWNPYTBWQTE-UHFFFAOYSA-N 433.508 4.268 30 40 IIEB C=CCc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc(OC)c1OCc1ccccc1 409332597 KYCPAEJXHZBKTQ-ZHACJKMWSA-N 435.436 4.283 30 40 IIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(C)=O 409402257 GUSPTXBBSMANAL-UHFFFAOYSA-N 427.460 4.270 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc2c(c1)OCCO2 1531309899 LLOVEMWPFXFEAT-YDZHTSKRSA-N 442.313 4.155 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)sc2c1CCC2 3332688 QBBKZKPXNXCTHO-UHFFFAOYSA-N 435.578 4.356 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1 8919514 ZOAZIZHWTARVIM-JBCNATCCSA-N 442.581 4.300 30 40 IIEB COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc3c(c2)OCO3)C1=O 9850877 WXFJGIHBEGICKU-MIQHSQIUSA-N 448.859 4.028 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 12062047 JQQVNLNXIOAFOS-NRFANRHFSA-N 442.563 4.374 30 40 IIEB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC#Cc2ccccc2)c1 12776989 IKXYQWNTWHEEFS-UHFFFAOYSA-N 437.499 4.338 30 40 IIEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)oc2c1 96116022 RYTHVCARWMHCGL-SIBVEZHUSA-N 439.552 4.143 30 40 IIEB biogenic O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 102801234 HIRPYIFEBJWQMK-LFVOPCPISA-N 438.823 4.463 30 40 IIEB COc1ccccc1[C@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1 102869441 AFWKJYSVECCZDY-MRJHHRETSA-N 430.416 4.364 30 40 IIEB COC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218236837 HMIWOBPXWZPEPK-BZSNNMDCSA-N 440.746 4.199 30 40 IIEB O=C1/C(=C/c2ccc(O)cc2)S/C(=N\N=C/c2ccc(O)cc2)N1c1ccc(O)cc1 222227961 KXTSOJONXSREGF-WLUIOLKMSA-N 431.473 4.314 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1 408888697 ZFMBUHVPIFRMIP-APSNUPSMSA-N 433.283 4.078 30 40 IIEB Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2371347 LYMKRDFJEJSKOX-LGJNPRDNSA-N 432.915 4.375 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F 2771861 PNUDQASUCJYSEU-IVZQSRNASA-N 441.524 4.438 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 9242410 FPVJQPKPKQFLCM-QHCPKHFHSA-N 444.487 4.355 30 40 IIEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCCCCC1 12421211 OOAMXESTCXVJFC-UHFFFAOYSA-N 428.558 4.158 30 40 IIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl 23990249 CXDMLRBEHUHQTM-UHFFFAOYSA-N 437.809 4.160 30 40 IIEB N#CC(CCSc1nnc(C2CC2)n1CCC(N)=O)(c1ccccc1)c1ccccc1 32818846 NVZGDACAMJFRSE-UHFFFAOYSA-N 431.565 4.023 30 40 IIEB CCOC(=O)COc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N 68752404 MNBKBICWRGWEFC-UHFFFAOYSA-N 429.192 4.343 30 40 IIEB CCCOc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1 408602962 PHXUWUHMZVVXIY-XIEYBQDHSA-N 431.544 4.262 30 40 IIEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC#N 408789030 IFKMBDXKPZGWFJ-HVUZKSCUSA-N 435.549 4.488 30 40 IIEB COCCN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)SC1=Nc1ccc(OC)cc1 409374820 ACKXZZGMSDSBPF-DRIWLZCMSA-N 446.532 4.424 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@@H](/C=C/c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1 9130559 VOQQNNDPEMNPGA-MSLBUBIESA-N 428.492 4.257 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 13574323 AXEHMAWZXHUYRK-HXUWFJFHSA-N 442.450 4.470 30 40 IIEB COc1ccc(NC(/N=C(\O)Cc2ccc(OC)c(OC)c2)=N\c2nc(C)cc(C)n2)cc1 13778202 UNRCHDHKWAKUAP-UHFFFAOYSA-N 449.511 4.418 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20188766 ZSYVOCODEIHCDC-DEOSSOPVSA-N 448.563 4.480 30 40 IIEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O 20611610 OPCCZQLYUPXLJG-MOSHPQCFSA-N 427.497 4.266 30 40 IIEB biogenic COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 104117344 QDCYYZCLWQGUJX-HOGKFDNTSA-N 431.444 4.036 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2CC1 408728154 IEQPPGCCFGTQQX-WHEZMYEVSA-N 425.828 4.039 30 40 IIEB CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O 2479235 ZCSUXVXHUKLFEE-UHFFFAOYSA-N 433.485 4.119 30 40 IIEB CCOC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)c2c1C 13135285 CBFKTAJOUJWSIJ-GFCCVEGCSA-N 440.550 4.476 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccs1 20219206 RJELLZZJFYKLHS-QGZVFWFLSA-N 433.599 4.132 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3F)ccc2O1 102651366 UEDLFYMNXOQNKC-QPAAHAPSSA-N 436.464 4.232 30 40 IIEB N#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c2ccccc21 108099590 IPTWBDBELKIGJG-OQLLNIDSSA-N 439.258 4.138 30 40 IIEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(=O)O 408865097 AQEVEZDXERKRTH-ZDLGFXPLSA-N 446.912 4.402 30 40 IIEB CC(C)Oc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409410142 ZIZSCHZRZHMMNZ-KUDNYVPYSA-N 437.721 4.031 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Cl)cc2c1=O 3369946 MLBRIDCNLMNQMW-GFCCVEGCSA-N 443.912 4.084 30 40 IIEB S=C(N/N=C/c1cccc(I)c1)NC12CC3CC(CC(C3)C1)C2 5048248 SQVHGWGNQYPRNL-RGVLZGJSSA-N 439.366 4.058 30 40 IIEB CC1=NN(CCC#N)C(=O)/C1=C\c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 13400573 XSSOMPMPEXGBSF-BOPFTXTBSA-N 437.843 4.016 30 40 IIEB CCOc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 16754318 VZMMYRNDVGYOPQ-MRXNPFEDSA-N 437.443 4.352 30 40 IIEB C=CCN1CCN(C(=O)CC2CCCC2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015516 LBQWCUBQVHPNBT-RUZDIDTESA-N 431.580 4.344 30 40 IIEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCc2cccnc2)cc1 32829412 BJJYQIFAGNRANJ-JOCHJYFZSA-N 443.532 4.026 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)ccc1O 96336510 JLWNEJBCHYKSCS-INIZCTEOSA-N 428.491 4.092 30 40 IIEB C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c3ccccc3ccc21 100704032 XNXAALIQGGAAGL-QPLCGJKRSA-N 441.512 4.437 30 40 IIEB C=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 224878056 ZEEPZNQJQJWRKY-UHFFFAOYSA-N 426.332 4.238 30 40 IIEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccccc1C(F)(F)F 408536574 SDGRLHWDUPWXIL-LBPRGKRZSA-N 443.303 4.326 30 40 IIEB COc1ccc(/C=N/Nc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)c(OC)c1 4015885 VCCNBPPGQXJMPH-MFKUBSTISA-N 428.496 4.409 30 40 IIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Cl)cc1OC 6195721 SOKPRPHPPUPLHJ-FQEVSTJZSA-N 439.895 4.489 30 40 IIEB C=CCn1c(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nnc1C1CCCCC1 8735781 PISQPMDZYYINPC-UHFFFAOYSA-N 442.585 4.034 30 40 IIEB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3ccccc32)cc1 10059102 XBEPMHUHYBCAOX-GMTSLGDESA-N 441.483 4.131 30 40 IIEB CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(Br)cc2s1 12140803 BEMSUTPPIZJFIM-UHFFFAOYSA-N 429.343 4.139 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)cc1 12685001 TVRBQFTXRCPFNB-UHFFFAOYSA-N 447.542 4.369 30 40 IIEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 14241021 OZLOJCRCYYXLIE-MHZLTWQESA-N 447.498 4.378 30 40 IIEB CN1CCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)CC1 19597338 HYLYSSMJWANNKX-UHFFFAOYSA-N 446.551 4.292 30 40 IIEB CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O 20445328 SNPULDFVHOUJEE-UHFFFAOYSA-N 442.490 4.297 30 40 IIEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257364 TWLVMWZQOXNWTI-UHFFFAOYSA-N 442.859 4.200 30 40 IIEB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cn(CCC#N)c4ccccc34)C2=O)cc1 57651822 LWWYYVDTAGJTOA-AREMUKBSSA-N 442.519 4.157 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 102571128 IHEZNHXLSMSYLI-HOGKFDNTSA-N 433.435 4.469 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC 106703547 CYTWULAGTUDKSR-UYRXBGFRSA-N 438.505 4.107 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCC(C)CC2)cc1)S(=O)(=O)c1ccc(C)cc1 224477657 YMULHXJCMGTPLD-UHFFFAOYSA-N 426.582 4.244 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\C=C\c2ccco2)C1=O 409053085 KHUHKJLNFWQWPB-PFKGSKDKSA-N 429.881 4.351 30 40 IIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N 409281321 KVXQOQZRBJECMH-UHFFFAOYSA-N 425.286 4.067 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccccc1Cl 32777100 FQUZVSZUIFMTTE-QGZVFWFLSA-N 448.036 4.115 30 40 IIEB O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)NC[C@H]1CCCO1 59474828 KBGYOKBTPRVYEB-CNPYVQQSSA-N 427.551 4.140 30 40 IIEB Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O 59484508 HUPPOJSJQPPKAW-FGEXJBCWSA-N 427.887 4.398 30 40 IIEB COC(=O)CN1C(=O)S/C(=C\c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 106742535 JTXAYSOZGSOZBR-NHDPSOOVSA-N 445.500 4.079 30 40 IIEB Cc1nc(SCC(=O)Nc2cc3c(cc2Br)OCCO3)c(C#N)c(C)c1C 10380916 NLWDNJLYEIKOJS-UHFFFAOYSA-N 448.342 4.143 30 40 IIEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1Cl 408567563 GWEOGEPCMQHDQC-IBGZPJMESA-N 446.891 4.490 30 40 IIEB CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N\c1ccc(C(=O)OC)cc1 8452359 JVBYNJULZYRERZ-NMSSZPRHSA-N 426.494 4.114 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 6407932 GRMPYKZYGGBWNI-IVZQSRNASA-N 427.522 4.201 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8996240 KIUSALKFAGIRHF-NRFANRHFSA-N 434.423 4.470 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)c1 9472425 OHRDLJZIVIBLRC-JOCHJYFZSA-N 432.451 4.316 30 40 IIEB Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)s1 19913587 BLALSJCGFCYWNO-UHFFFAOYSA-N 441.607 4.069 30 40 IIEB O=C(COc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1)Nc1ccc(F)cc1 408930716 BAVHUTFHVUTZQM-WPWMEQJKSA-N 433.483 4.430 30 40 IIEB C#CCOc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC 408931226 IQJYWKLNCGGUIS-LFVJCYFKSA-N 443.341 4.447 30 40 IIEB Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)cnc32)c1 2401679 UXBOXRAXVGLAAX-RWPZCVJISA-N 430.471 4.474 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1F 2771862 PNUDQASUCJYSEU-QRQCRPRQSA-N 441.524 4.438 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 9356912 CGADVZJJRVMLSY-KXBFYZLASA-N 442.855 4.006 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c(OC)c1 9462101 FMKAGMPVLYSUOH-OAQYLSRUSA-N 434.448 4.092 30 40 IIEB CCCOc1ccc(OC/C(O)=N/S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc1 40129885 IMIVQUQIXVZYRO-UHFFFAOYSA-N 442.415 4.090 30 40 IIEB Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2c1 1354456 HNRYCUALUYUKPK-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)c2ccc(OC)cc2)c2ccccc21 9049373 WRDPXBBYCLUHDW-AREMUKBSSA-N 426.472 4.258 30 40 IIEB Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 9421031 PNTJOKZRROCCSH-PGGKNCGUSA-N 437.916 4.346 30 40 IIEB CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1 20573467 IIIJOUVCTJMMOQ-NQIIRXRSSA-N 433.533 4.024 30 40 IIEB COc1cc(/C=C2/Oc3c(ccc(O)c3CN3CCCC[C@H]3C)C2=O)cc(OC)c1OC 37857669 UAOOACARZZJCKB-PZUDMAOCSA-N 439.508 4.409 30 40 IIEB COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(Br)c1OC 59105737 ZYEUCMWVTUKCPU-DHDCSXOGSA-N 437.290 4.497 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccc(Cl)c2)s1 102603812 SVDFGJZFEHESIN-REQDGWNSSA-N 433.898 4.133 30 40 IIEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C 408592470 YJLLFTXKLQCEEN-PYHKOKMFSA-N 449.938 4.143 30 40 IIEB C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1 8432204 LBSXHCLCTHXYHU-DEOSSOPVSA-N 442.519 4.229 30 40 IIEB O=C(OCC#CCS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1 9553734 QZAYYJWDUHFZJQ-UHFFFAOYSA-N 443.318 4.236 30 40 IIEB COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1OC 12465274 ZMGAKDNEULERDJ-NKVSQWTQSA-N 439.324 4.449 30 40 IIEB Oc1ccc(-c2csc(N/N=C3\NC/C(=C/c4ccc5c(c4)OCO5)S3)n2)cc1O 16958326 UEGDLHFZAGTLQE-ACAGNQJTSA-N 440.506 4.010 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1 17180238 IQPHBQNOMPYCRX-JOCHJYFZSA-N 438.524 4.040 30 40 IIEB biogenic C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O 19015662 XQUBYLZLPAANER-HSZRJFAPSA-N 443.522 4.217 30 40 IIEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 32900391 UZCWGQIYJLVWFD-SFHVURJKSA-N 448.872 4.379 30 40 IIEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccc(OC)cc1 409021613 QCSCRZPZIDRHFE-HNYZTYFESA-N 449.532 4.442 30 40 IIEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1 409358940 MXKVJZVPWYZISC-UHFFFAOYSA-N 435.867 4.225 30 40 IIEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(=O)oc2c1 504568072 RYTHVCARWMHCGL-NIYFSFCBSA-N 439.552 4.143 30 40 IIEB biogenic C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccn1 2385054 RDUZXJUPDVPDCN-UHFFFAOYSA-N 429.933 4.227 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)cc21 9171381 JBUZWUOBZPGLGB-UHFFFAOYSA-N 444.553 4.050 30 40 IIEB COc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1OC 9703543 MBVIOCMOVCSTOP-UHFFFAOYSA-N 432.505 4.416 30 40 IIEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=C1c2ccccc2-c2ccccc21 12529143 RWNGJLGEGZOBGC-UHFFFAOYSA-N 448.504 4.224 30 40 IIEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(C(C)C)cc1 13688460 ZDXLPPAAHYXDHQ-QFIPXVFZSA-N 430.508 4.323 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccccc2OC)S1(=O)=O 20063607 BGSAZZSHQYWXRN-UHFFFAOYSA-N 446.528 4.429 30 40 IIEB N#Cc1ccccc1Sc1ccccc1C(=O)NCC1(N2CCOCC2)CCCCC1 32195435 HOZJBVRXYVDASR-UHFFFAOYSA-N 435.593 4.474 30 40 IIEB COc1ccc(CC(=O)N[C@](C)(C#N)CCCSc2nc3ccccc3o2)cc1OC 89895420 ZETMAVZGVUUQPZ-QHCPKHFHSA-N 439.537 4.358 30 40 IIEB C=CCN1C(=O)N/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O 409129671 RXCGJEPMKWCVMX-KGENOOAVSA-N 428.444 4.196 30 40 IIEB N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409371481 KCQPSGZJSGYWMM-MFOYZWKCSA-N 445.859 4.056 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1cccc(Oc2ccccc2)c1 1009642 LFLUYPGPXPKIJO-IBGZPJMESA-N 429.476 4.056 30 40 IIEB CCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1OCC 2641266 LAOZVJMABHVDRE-AWEZNQCLSA-N 442.537 4.337 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 9046571 QGXWGADOOMHTOJ-NHFXJNLRSA-N 430.907 4.243 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)c3nnc(-c4cccs4)o3)nnc12 9465265 WJTBHYJOJOACLR-LBPRGKRZSA-N 436.522 4.195 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(SC)s2)c1 9541428 KXKQCJRHOHFADG-MRXNPFEDSA-N 439.518 4.052 30 40 IIEB C=CCOc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10332107 IUSGUSDEVXAEJS-UHFFFAOYSA-N 436.961 4.398 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-] 37394247 CCISTABPXVHTBI-SXKPWUIASA-N 437.477 4.110 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 39556560 ULJUDJCNGBEWCW-XDHOZWIPSA-N 434.883 4.012 30 40 IIEB CN/C(=N\c1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(CCc2ccccc2)C1=O 97965278 LKKMZWZNFWFICJ-QGZVFWFLSA-N 435.471 4.016 30 40 IIEB CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1 100319088 IVVCBBDXJFKSIW-OZQNAZOOSA-N 432.885 4.376 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 101287891 FFNOHYYCOGZDCF-MOBKVPTQSA-N 446.459 4.183 30 40 IIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 101294058 PZEHRDKNGLKSJJ-MOBKVPTQSA-N 446.459 4.183 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 104197883 HVCYDIBZADLBHJ-YDJIHCHBSA-N 449.850 4.265 30 40 IIEB CCOc1cc(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c1O 408962750 UJYVQYCPMCJOGJ-CXUHLZMHSA-N 449.326 4.454 30 40 IIEB COC(=O)[C@]12Sc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccccc1 3772465 QZUYIJVMYNAESD-RUZDIDTESA-N 442.496 4.101 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)nc1 4082099 WFDKVNYQVRSIDM-ZVHZXABRSA-N 448.460 4.357 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 8836703 FOXBVIMSMLMKCS-JBCNATCCSA-N 442.943 4.112 30 40 IIEB C=CCn1c(C)cc(-c2csc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)n2)c1C 9126252 AMYAGHXYBXKDOU-IBGZPJMESA-N 434.565 4.402 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9370493 WHLLNUTUGHWFOP-HXUWFJFHSA-N 445.387 4.286 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 9424200 OZSBEWGNHDZXPJ-QHCPKHFHSA-N 445.446 4.375 30 40 IIEB C=CCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 9463713 BNXJUCLPXRXHBA-RWPZCVJISA-N 426.524 4.262 30 40 IIEB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C2=C(CCCC2=O)Nc2nc(C(F)(F)F)nn21 12820586 QBDJHCJPDIIMLP-SFHVURJKSA-N 428.418 4.121 30 40 IIEB C=CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1cccs1 14239984 RUVCVLQYAOHMNA-UHFFFAOYSA-N 428.535 4.356 30 40 IIEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1[C@@H]1COc2ccccc2O1 14249554 JKIUDDWQZYXCMC-KKSFZXQISA-N 448.548 4.047 30 40 IIEB N#C[C@H](c1nc2ccccc2nc1N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 16806703 JOLVVGVEJAWERF-HSZRJFAPSA-N 440.528 4.231 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC 20633292 UPGIVRHHISDWDU-QFIPXVFZSA-N 435.480 4.080 30 40 IIEB Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/N=c1/[nH]c2ccccc2s1)c1ccccc1 95950944 XBQTWOZWMSQJCK-XTCLZLMSSA-N 425.517 4.370 30 40 IIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 101303333 XZTQJYVRRVGKEY-SCQYRGFBSA-N 441.018 4.220 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 104004214 RNWYSBXRUAHDAY-FIMCBBJJSA-N 435.520 4.202 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 104184031 FMAASEXIPATAOT-HOGKFDNTSA-N 441.499 4.237 30 40 IIEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)S1 408721804 ZAQRMYZYUCMBEK-ODLFYWEKSA-N 436.445 4.251 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3c(CC)cccc23)C1=O 409144977 OUPCRZLBUAWICO-QNGOZBTKSA-N 449.576 4.276 30 40 IIEB Cc1ccccc1/C=N/N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2)C1=O 2103115 MIAOTEVQQSLKQC-LHWXIHAWSA-N 448.526 4.195 30 40 IIEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 2806034 VOTXLMNWDPEISZ-SPLOXXLWSA-N 429.563 4.361 30 40 IIEB COc1ccc(/C=C/C(=O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1 4213731 WKEFCGWXBSXUOD-DHZHZOJOSA-N 425.481 4.295 30 40 IIEB in-man O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2cc(OC(=O)C3CC3)ccc21 8992169 ZJHHEYZHKOMPFY-WSVATBPTSA-N 443.249 4.247 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1 9244217 DJXMLLCVYPXUHY-JOCHJYFZSA-N 439.508 4.186 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 9311374 CEFOQIYFZDEIRR-LICLKQGHSA-N 440.883 4.197 30 40 IIEB Cc1ccc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)cc1C 12747023 BUMQGWGOWXVSCW-UHFFFAOYSA-N 437.503 4.131 30 40 IIEB C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 15012947 BUDPZRJBBCFQEC-MOSHPQCFSA-N 437.473 4.032 30 40 IIEB COc1cc(/C=C/c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC 16768460 WGIKESGFNQRZFN-MDZDMXLPSA-N 446.507 4.069 30 40 IIEB COc1ccc(Br)cc1[C@@H]1[C@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N 34849579 VUSNCTCZOOUHEM-VSKRKVRLSA-N 448.320 4.448 30 40 IIEB CC(C)(C(=O)NCc1n[nH]c(/N=C(\O)C(C)(C)c2ccccc2F)n1)c1ccccc1F 78976272 HRGASSKVXXNBFC-UHFFFAOYSA-N 441.482 4.243 30 40 IIEB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc3c(c2)OCO3)n2ncc(C#N)c2N1 101477807 KSYXWYZAOGEJIO-JOCHJYFZSA-N 427.464 4.028 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102693832 SZPSQGHEHDLBBI-HOGKFDNTSA-N 432.451 4.241 30 40 IIEB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)nc1 103965924 PJKSSPGZEIJMCN-MRXNPFEDSA-N 441.516 4.080 30 40 IIEB C=CCc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N 409038699 QDDGOXRCXKBNJU-BKUYFWCQSA-N 447.560 4.294 30 40 IIEB CC(C)Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409353102 GQXYLSGYDIFRIT-UHFFFAOYSA-N 436.693 4.187 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)cc1 1531245294 YLVZYCXCVGZXCF-GHONEHJGSA-N 442.313 4.480 30 40 IIEB Fc1ccc(/C=N/n2cnn3c(SCc4cccc(Br)c4)nnc23)cc1 1055406 ADVWGLXNSGZGHK-AWQFTUOYSA-N 431.294 4.002 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 9425136 ZZPSDNDOCGFACR-NPMXOYFQSA-N 444.462 4.323 30 40 IIEB C=CCSc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 12776332 JRVLOHQDZZOLJB-UHFFFAOYSA-N 430.595 4.321 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015527 UOAGFJBXGIWXMP-SANMLTNESA-N 439.559 4.007 30 40 IIEB N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)S2)CC1 19893038 CXUAFEOWXBRMHI-XMHGGMMESA-N 426.929 4.102 30 40 IIEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Br)c1)c1ccco1 96336103 OCAXLZUOGBYOGG-AWEZNQCLSA-N 431.267 4.282 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 101287468 PEZKYVWJLHLNNK-ZHHPLPSFSA-N 444.462 4.407 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 102882614 DPXGBPLUVPJBBI-AYWGPLOBSA-N 436.552 4.076 30 40 IIEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@H]2C12CC2 105832053 CUNVENZMBSVNNL-MREMSQHLSA-N 437.293 4.240 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc(CC)cc2c1=O 3229336 HOMWEFYAAMVRNL-UHFFFAOYSA-N 429.567 4.336 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1 3454824 XSVGDWKMQSXUCN-CYBMUJFWSA-N 426.473 4.118 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc21 9171584 IKBWKDSAVUVKER-UHFFFAOYSA-N 434.945 4.220 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl 20265013 SSYCTKIXNMXAID-OAQYLSRUSA-N 442.943 4.187 30 40 IIEB COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC 40267833 PJSDZZONSVLHGW-RCDICMHDSA-N 448.479 4.075 30 40 IIEB COc1ccc([C@H]2[C@@H](/C(O)=N/c3nc(CC(C)C)n[nH]3)c3ccccc3C(=O)N2C)cc1 95475749 XQJQLCZXTAINID-SFTDATJTSA-N 433.512 4.211 30 40 IIEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 218516913 LSJOFVVAGSVOGO-UHFFFAOYSA-N 428.554 4.377 30 40 IIEB C#CCOc1ccc(Br)cc1/C=C1\S[C](Nc2ccccc2F)NC1=O 408813195 QBPNDUJTAKYRAC-UHFFFAOYSA-N 432.294 4.363 30 40 IIEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 409075296 YMPCGYJWQVSAOR-NMSSZPRHSA-N 426.494 4.416 30 40 IIEB O=C1CC[C@H](C(=O)N2C[C@@H]3[C@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c2ccccc21 1536954225 SGTKJGNKMKDBOY-RWMBFGLXSA-N 441.318 4.376 30 40 IIEB C=CCSc1nnc([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C 3125393 XNMRNPKDOPOZBB-SFHVURJKSA-N 449.001 4.009 30 40 IIEB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCC4)cc2)n1 3300505 UDZJBNLJRZTFEE-UHFFFAOYSA-N 434.521 4.097 30 40 IIEB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 14273559 GUJZCDACOBHMQP-UHFFFAOYSA-N 442.494 4.221 30 40 IIEB O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 20101294 AZPXVXAUYGORGN-GOSISDBHSA-N 434.275 4.437 30 40 IIEB N#CCc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 20233641 MNYBMTFOOMYLKR-UHFFFAOYSA-N 439.924 4.240 30 40 IIEB C=CCn1c(SCCC(=O)N2CCc3ccccc32)nc2c(oc3ccccc32)c1=O 32871255 QWEUDIAQXBGNOE-UHFFFAOYSA-N 431.517 4.400 30 40 IIEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)c2c1 44167352 WTHUQMZKJXIFPE-UHFFFAOYSA-N 440.547 4.306 30 40 IIEB C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)OCC)cc1OC 79189179 XWTKNCJWGBWCGN-OFNKIYASSA-N 436.460 4.213 30 40 IIEB biogenic CSc1nc(O)c(C(=O)N2CCCN(Cc3ccccc3)c3ccccc32)cc1C#N 97046581 KWJDQJPVCAMPGL-UHFFFAOYSA-N 430.533 4.438 30 40 IIEB CC(=O)Oc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409031184 GPPZVVPHSNZQDP-IGCPIRJNSA-N 425.098 4.088 30 40 IIEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1 1479036 HQKTUDOVOIFOQA-KEBDBYFISA-N 449.330 4.365 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 6137221 RYAMFWJTTOZRHY-JOCHJYFZSA-N 433.464 4.210 30 40 IIEB COc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nc3ccccc3c2=O)cc1 13029788 SSDNSMMYLQVGNC-UHFFFAOYSA-N 448.529 4.058 30 40 IIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1Cl 59139849 HSUZNBHLKOAJLL-UHFFFAOYSA-N 440.952 4.246 30 40 IIEB CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)C1=O 100055395 HNAIAJNEQWTLNE-UHFFFAOYSA-N 446.496 4.239 30 40 IIEB biogenic,in-vitro O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 100229892 RVDYFDAXNLKYJU-YTOUJHQOSA-N 426.394 4.352 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1 102533123 XJQDQLROSDUFQM-MOBKVPTQSA-N 449.507 4.085 30 40 IIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC)cc1 102934845 CYHMILHCBPHRCO-JBCNATCCSA-N 441.911 4.363 30 40 IIEB CCOc1c(I)cc(/C=N\OCc2ccccc2C#N)cc1OC 408590162 GJMWMQJXSSIJJN-NHDPSOOVSA-N 436.249 4.121 30 40 IIEB CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408732534 WLQIHESSLXMMPC-QFIPXVFZSA-N 439.468 4.132 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(O)c(OC)c1 408879172 BYUGUUDUAJBTQS-GOSISDBHSA-N 425.868 4.186 30 40 IIEB COCCCN1C(=O)/C(=C/c2cc(OC)c3c(c2)OCO3)S/C1=N\c1ccccc1 408933155 HXZUBXBZELWSDH-CUNLUVCHSA-N 426.494 4.064 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1 1101693 AGBGIXIYXLZMLJ-CVKSISIWSA-N 428.517 4.182 30 40 IIEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 3073703 JOVBLBVPFDTGNS-NRFANRHFSA-N 441.524 4.046 30 40 IIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC(C)C)nc(=O)c32)cc1 4150298 FOCHCPWERKKZGY-KRWDZBQOSA-N 425.554 4.480 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9272131 PRANUAYPOZYICI-JOCHJYFZSA-N 449.459 4.084 30 40 IIEB Cc1sc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C 12803804 LMXINFFLTUZLOQ-NRFANRHFSA-N 432.615 4.337 30 40 IIEB CCOc1ccccc1/N=C1/SC[C@H](C)N1C(=O)CCc1ccc2c(c1)OCCO2 24706478 UFCZEHSZPMSJIE-FTOHGRHOSA-N 426.538 4.441 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 100462927 QRLDVGHUAXZCEK-JBCNATCCSA-N 434.448 4.017 30 40 IIEB CC[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O 100972897 UBBIQVSXBNKGNT-UHHPSXQGSA-N 445.404 4.181 30 40 IIEB COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102801373 SUQXCPCALRSUJC-HVESIFNPSA-N 426.519 4.456 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(CC)CC)cc1 102875897 MXYMBQFQUWEDDM-MOBKVPTQSA-N 440.540 4.140 30 40 IIEB COc1cc(OC)c(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1Br 136795625 RWCBWBBBDFUBQR-GIHWDFNMSA-N 425.329 4.341 30 40 IIEB CCOc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCC#N 409327225 IIEFZIONFHQNOE-CPNJWEJPSA-N 426.519 4.402 30 40 IIEB CCCCN(CCCC)CCCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 4073380 XACOJSKEQRDALU-WCQONYCWSA-N 434.665 4.395 30 40 IIEB biogenic COc1ccc(CN2C(=O)c3ccccc3[C@H](/C=N\OCc3ccc(C)cc3)C2=O)cc1 8672032 LCNDJLGADXGUPA-DEHNYIOBSA-N 428.488 4.472 30 40 IIEB COc1ccccc1/N=C1\SCCCN1C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 8825987 ZEJOVPDNMWVTRW-RSAFUCTRSA-N 427.551 4.395 30 40 IIEB CC[C@H](C)C(=O)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 14671539 RBZVAAQCBKIROA-ZDUSSCGKSA-N 426.952 4.401 30 40 IIEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c(F)c1F 17094740 RENOQJBQCNTWBD-UHFFFAOYSA-N 426.313 4.397 30 40 IIEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 18246124 VUNIVJAODXKIQZ-QTEAAIINSA-N 448.523 4.424 30 40 IIEB Cc1nc(-c2ccccn2)sc1/C(O)=N/c1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 25060008 TTWCWXYFJVPIHO-STQMWFEESA-N 429.571 4.216 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(Cl)cc1 40978274 VOAOKHMCPZGOTM-UHFFFAOYSA-N 442.928 4.302 30 40 IIEB C=CCc1cc(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC 72341471 LWCLEFVCEBHGSA-JOCHJYFZSA-N 443.551 4.319 30 40 IIEB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4cc(C#N)ccc4O)c(=O)c23)cc1 78995129 VMBIHIZIRMVANT-UHFFFAOYSA-N 430.489 4.040 30 40 IIEB CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O 97954751 ZGLIZLOMAKQTEI-UHFFFAOYSA-N 437.588 4.498 30 40 IIEB C=CCN(c1ccc(C(=O)NCCCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224375282 SGHREGACCKMRKC-UHFFFAOYSA-N 434.561 4.431 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 224473876 HRHZUPNWSJPFBX-UHFFFAOYSA-N 438.524 4.133 30 40 IIEB C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 408693376 QVPJLEFMFVMHPT-UHFFFAOYSA-N 444.553 4.077 30 40 IIEB COc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 408749768 TYLYIJWREFFDGN-XNTDXEJSSA-N 436.274 4.191 30 40 IIEB Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Cl)cc1 409102916 BSAUCCRCGDLUGN-WYMPLXKRSA-N 439.859 4.415 30 40 IIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 409306919 REJHQPZNXXGLQK-UHFFFAOYSA-N 442.313 4.095 30 40 IIEB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC#N 409355000 BPGCJOONDRQJIK-ODLFYWEKSA-N 442.880 4.170 30 40 IIEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC#N)c4ccccc34)C2=O)c(C)c1 409370773 UEIHHSNLXWUHOU-MTJSOVHGSA-N 444.516 4.457 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 2772046 PPXPOVZWPJSIMQ-OPAMFIHVSA-N 441.524 4.438 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 9374751 BJRIOQOUSUEXAG-QMHKHESXSA-N 435.520 4.358 30 40 IIEB biogenic C=CCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 9579819 CDOWVIWSSWRVDY-QFIPXVFZSA-N 439.563 4.388 30 40 IIEB C=CCn1c(SCC(=O)N(C)Cc2ccsc2)nc2sc3c(c2c1=O)CCCC3 11299119 WJNVOKRWVZCEDG-UHFFFAOYSA-N 445.635 4.335 30 40 IIEB CCOC(=O)/C(=C/Nc1cc(-c2ccc(F)cc2)sc1C(=O)OC)C(=O)C(F)(F)F 100205887 FEENFRPMXMSJQQ-FMIVXFBMSA-N 445.390 4.331 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1cccc(Cl)c1 101226507 IANYOPDCUJYIGF-NPNYCVGBSA-N 443.912 4.185 30 40 IIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 102170189 IVRBZZVWQYYYOV-ZHHPLPSFSA-N 443.503 4.133 30 40 IIEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C 102516212 AZFYSHVLDHBCHH-SELCWUDQSA-N 435.461 4.294 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102663890 MQBLTUUSRBXJPR-BIKSHUFOSA-N 447.516 4.105 30 40 IIEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCC(=O)OC 409105827 PAGMLPBKFTWRCW-KTZMUZOWSA-N 431.798 4.150 30 40 IIEB N#CCCC[C@@H](NC(=O)NC[C@@H](O)COc1ccc(C(F)(F)F)cc1)c1ccccc1 1564832327 MAAOSFRYIHWLCK-UYAOXDASSA-N 435.446 4.179 30 40 IIEB C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 2411321 QODLKGJSYOAAOM-KXBFYZLASA-N 429.542 4.058 30 40 IIEB N#Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)cc1 2623014 ONGUPBTWCKSHAN-UHFFFAOYSA-N 430.468 4.071 30 40 IIEB CC[C@H](C)/N=C(\O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 2938182 IKONLAFXVUXEGK-KBXCAEBGSA-N 439.375 4.094 30 40 IIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccc(OC)c(OC)c1 9517168 IVANNMBVRBLBPH-MHECFPHRSA-N 440.492 4.040 30 40 IIEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccoc1C 9791786 BRDIXFLRVXERLR-UHFFFAOYSA-N 425.539 4.185 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@@H](c4cccc(Cl)c4)CC3=O)Nc3ncnn32)cc1OC 10035384 HHJVYXMYVBKPFU-IVZQSRNASA-N 436.899 4.364 30 40 IIEB CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2F)CC1 12558383 ZDLIZCFKOULKFK-NCELDCMTSA-N 439.318 4.243 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 24672066 TXHXPJZFSQPADV-OAQYLSRUSA-N 431.533 4.172 30 40 IIEB Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3-c3ccccc3C#N)CC2)cc1F 69895616 NLNAONIYNRNTSH-UHFFFAOYSA-N 427.479 4.271 30 40 IIEB O=C1C=CC=C2[C@H]3C[C@H](C[C@@H]12)CN(c1nc(Cl)nc(NCCC2=CCCCC2)n1)C3 100130700 BBGIVEMFBHJTPL-ZIFCJYIRSA-N 425.964 4.355 30 40 IIEB CCN1CCN(/C(=N\C2(C(Cl)(Cl)Cl)Oc3ccccc3O2)C(F)(F)F)CC1 100203216 KFSXPPMXJNZDDX-QRVIBDJDSA-N 446.684 4.080 30 40 IIEB COc1cc2c(cc1C[C@@H]1S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 409148391 YVYSBLMQEXGCRM-YDSCJXCKSA-N 438.427 4.247 30 40 IIEB COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409304291 KVXWPEJXDYNPNZ-UHFFFAOYSA-N 445.273 4.081 30 40 IIEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cc(F)c(F)cc1Cl 2644585 AAPGUABPXVOKOB-UHFFFAOYSA-N 441.887 4.121 30 40 IIEB N#Cc1c(NS(=O)(=O)c2ccccc2)n(-c2ccccc2)c2nc3ccccc3nc12 3167582 NUCAEUHNUGSYIL-UHFFFAOYSA-N 425.473 4.246 30 40 IIEB COc1ccc(NCc2n[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)cc1 4134974 MCGDDESUJWYRNA-UHFFFAOYSA-N 425.940 4.054 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1 8834051 AEHSMSMWTSLSOK-JLHYYAGUSA-N 439.562 4.311 30 40 IIEB C/C(=N\NC(=S)Nc1cccc(Cl)c1C)c1ccc(OCC(=O)N2CCCC2)cc1 13098658 XNKUWZKTZWRWEE-PCLIKHOPSA-N 444.988 4.360 30 40 IIEB C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@H](c1cccs1)N1CCN(C)CC1 22810929 PFRNLCXULKGIHJ-QGZVFWFLSA-N 439.050 4.149 30 40 IIEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@@H]1COc2ccccc2O1 31174674 QCHDDUVALLYINF-HXUWFJFHSA-N 436.556 4.192 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648451 BEYIFDFPCWWGHH-OSPHWJPCSA-N 441.487 4.381 30 40 IIEB C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 100688032 KSWTWAWKQOCPRD-IZHYLOQSSA-N 432.549 4.441 30 40 IIEB CCOc1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2CC)cc1 409009772 IBLOCMIWOPXUSY-GLCZEUIYSA-N 427.526 4.139 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(C)n(C)c2C)C1=O 409051351 CMWGQHXXQKGUIM-BOPFTXTBSA-N 444.940 4.157 30 40 IIEB CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409300508 XCTAGBZYFQWCPJ-UHFFFAOYSA-N 432.524 4.318 30 40 IIEB C=CCN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 8396506 FJESMCGZWLRZQJ-RVDMUPIBSA-N 436.274 4.304 30 40 IIEB Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 9410974 YXEZZISPGISJKW-NSKAYECMSA-N 431.887 4.284 30 40 IIEB C=CCN1C(=S)N(c2cccc(F)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 14943644 NNUOCHAVVLWNGS-FQEVSTJZSA-N 441.528 4.131 30 40 IIEB CN1/C(=C\C(=O)COC(=O)Cc2ccc(Br)cc2)C(C)(C)c2ccccc21 17749166 SWWGIFXJSVOUAA-MOSHPQCFSA-N 428.326 4.415 30 40 IIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccccc2)cc(OC)c1OC 18198567 NPRVFBZURRTCEK-XOBRGWDASA-N 447.491 4.099 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(OC)c3)C(C)=C2C(=O)OC)cc1OC 58884003 SSJPDODSSMKVRJ-MOSHPQCFSA-N 435.476 4.146 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102876063 ZHGZNIJNZVXSPO-JBCNATCCSA-N 435.911 4.357 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 408617130 HUDMSJYJJLNAPJ-UHFFFAOYSA-N 436.533 4.394 30 40 IIEB C/N=C1/S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(=O)N1C 408930235 UMEGAWSOLATOJZ-OKJGYWFCSA-N 438.940 4.465 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1OCC 409200748 IYKXAARWKXJVHM-IEOAWGNMSA-N 444.553 4.087 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC#N 1531254777 FGUFJQTWPCZEOC-ZVHZXABRSA-N 439.313 4.286 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1829034 QZPOSDCDTSYLNE-OGBKAESYSA-N 425.531 4.149 30 40 IIEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)ccc1O 6137201 NXSVFMSUSGRXOU-HSZRJFAPSA-N 434.492 4.016 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 9311926 OFZDXJZFPFONNF-IQMFZBJNSA-N 445.471 4.390 30 40 IIEB COc1ccc(OCc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1 13572805 BYYMGWFOLDGZSI-QFIPXVFZSA-N 442.475 4.099 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cccnc2)C1 19015924 PELVCTZGLBPBSQ-MHZLTWQESA-N 443.522 4.265 30 40 IIEB C[C@@](C#N)(NC(=O)CN1CCC[C@@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1)C1CC1 72308660 NZMYNCPRAHPWNQ-NQIIRXRSSA-N 431.462 4.041 30 40 IIEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cccc1OC 408528554 GNBIPPIVKAHWJC-UYRXBGFRSA-N 438.505 4.243 30 40 IIEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408570347 LBCMKRZFSJJMQL-NRFANRHFSA-N 438.509 4.015 30 40 IIEB C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 408693479 WGOSVHLWHINXNL-UHFFFAOYSA-N 444.553 4.077 30 40 IIEB N#Cc1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)sc2ccccc12 408740488 GLDMYUMNFNKEPP-GQLBNTDBSA-N 438.921 4.193 30 40 IIEB COc1cc(N2CCCC2)c(OC)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409173341 PCSXYRXYNZVLBT-WSDLNYQXSA-N 449.532 4.412 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1[N+](=O)[O-] 1531099622 CIRDTOQIUFXXQZ-NHDPSOOVSA-N 429.274 4.247 30 40 IIEB O=C1C(Cl)=C(Nc2cccc(OS(=O)(=O)c3ccccc3)c2)C(=O)c2ccccc21 2339448 JOQTUUAQKZEKSV-UHFFFAOYSA-N 439.876 4.396 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 8918009 IKUNPYIVKMJFAR-XKZIYDEJSA-N 430.412 4.317 30 40 IIEB biogenic CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O 9192133 SJPWXHQXOVHFOB-ZTPSMGMTSA-N 447.281 4.404 30 40 IIEB C[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9665097 MTJMEZJZEKMJRO-NSHDSACASA-N 426.778 4.180 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 17783242 HYWBBEZQDXLDHE-JOCHJYFZSA-N 448.450 4.016 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O 19015318 LQTJRIWFZVRSMO-QFIPXVFZSA-N 431.561 4.139 30 40 IIEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(CN(CC)CC)cc2)cc1 32922170 MFPYMQCJLDVQAI-UHFFFAOYSA-N 437.540 4.031 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC 59136128 KPYPVZCFGRVZGS-UKTHLTGXSA-N 444.871 4.171 30 40 IIEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1OC 408882982 SCYHHPHFLXHSAF-DHDCSXOGSA-N 437.290 4.497 30 40 IIEB CCOc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC 408913501 VFFDETWXADGSHL-VCHYOVAHSA-N 441.225 4.053 30 40 IIEB Cc1c(/N=C2\S/C(=C\c3cn(CC#N)c4ccccc34)C(=O)N2C)cccc1C(=O)O 408931958 AEVAKUNSZHRCHZ-FTTVTTNZSA-N 430.489 4.405 30 40 IIEB C=C(C)C(=O)OCCCN(CP(=O)(OCC)OCC)CP(=O)(OCC)OCC 627276213 GRLJKVBXORBWPZ-UHFFFAOYSA-N 443.414 4.245 30 40 IIEB CCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O 2348394 OUSRUVHNFBYOMD-VTCXCXIKSA-N 441.553 4.347 30 40 IIEB COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1OC 6905875 SUYOROGSJZANPZ-NRFANRHFSA-N 447.491 4.168 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 9359220 ITLRCGHUALCUIY-HSZRJFAPSA-N 443.503 4.290 30 40 IIEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O 9721128 LAUSUFRNZIVASW-PDGQHHTCSA-N 441.505 4.261 30 40 IIEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2 10130166 STBSAECSVDKQLU-MHVVDDLZSA-N 432.977 4.458 30 40 IIEB Cc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)c2ccccc2)cc1C 13006172 IXGWPMYEXJDYMX-DEOSSOPVSA-N 447.560 4.015 30 40 IIEB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NC1(C#N)CCCCC1 13120937 NYPVQQLYQKRCIR-GFCCVEGCSA-N 435.347 4.322 30 40 IIEB C=CCN1C(=O)N=C(O)/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O 13571734 MXNYIUINATULPY-YBEGLDIGSA-N 426.856 4.416 30 40 IIEB COc1cc(/C=N/NC(=N)N)cc(Br)c1OCc1ccc(Cl)cc1Cl 33362268 YXMHDUYHUFIEDS-QPJQQBGISA-N 446.132 4.160 30 40 IIEB COc1cccc(C(=O)Nc2cc(C#N)cc(OC)c2OC(=O)c2cccc(OC)c2)c1 85412485 RPYWKHLELVKUOZ-UHFFFAOYSA-N 432.432 4.056 30 40 IIEB O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 102577461 GGYCPDNLYPZIRU-SFHVURJKSA-N 436.309 4.493 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 102884178 LGQXDVPOVHRLEG-CIKQMSCWSA-N 441.483 4.338 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 222355946 JRTKRFFENADNHW-TXOWQRNRSA-N 432.907 4.306 30 40 IIEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(C)C2=O)cc1 408953401 PHNIIUBYFYNNOH-KWKLDLJFSA-N 433.489 4.418 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1C 409329644 GPKNZIDUJFXMJR-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl 3463854 NYYIIMLZJSMMQK-MHWRWJLKSA-N 443.286 4.234 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 8817620 JVWGGLHRUAUACY-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB CC(=O)C1=C(C)Oc2ncn3nc(COc4c(C)cccc4C)nc3c2[C@H]1c1ccco1 8994090 JNJCPWJOKJLSRI-FQEVSTJZSA-N 430.464 4.300 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9272273 BFLRNQUESCXFIC-IEBWSBKVSA-N 442.855 4.006 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1 9275790 BKZXOIHVPIXECV-MOBKVPTQSA-N 448.519 4.205 30 40 IIEB C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 11380771 PJKRWELRMQVHOR-CYBMUJFWSA-N 430.965 4.248 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1 102710996 PRJOGRUXQYEVNQ-JBCNATCCSA-N 442.581 4.299 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)cc1OC 408789079 NWPYQVGWCKXOJN-LJQANCHMSA-N 425.868 4.099 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 409351532 UYYNKROISJFYOW-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB Cc1cc(Cl)c(S(=O)(=O)NNC2=CC(=O)C[C@@H](c3ccccc3)C2)c(Cl)c1 849599 RZNLOJWINVOXJD-AWEZNQCLSA-N 425.337 4.115 30 40 IIEB C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9257052 GMCZQQCJNWSGKQ-CYBMUJFWSA-N 430.603 4.500 30 40 IIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1 12347019 NARPXWHHAKVUDL-OAQYLSRUSA-N 445.519 4.383 30 40 IIEB CSCc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)o1 12946954 YZEZGNGKJPYFDB-UHFFFAOYSA-N 445.545 4.141 30 40 IIEB NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(O)=N/C3=N\c3ccccc3)o2)cc1 95480494 NXDRMUYARGALQO-LDADJPATSA-N 425.491 4.326 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1 102883858 HZRMCMJAMLTSKV-BGJULJLKSA-N 445.471 4.234 30 40 IIEB CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccccc1[N+](=O)[O-] 105820142 MYJWZKWNZGNMDI-OLRQPGBRSA-N 430.461 4.104 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 218491628 XRVZLFYDNWBMDZ-ZDUSSCGKSA-N 443.352 4.351 30 40 IIEB C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(Br)cc1 224738045 HPCLIPFPOFIOLD-UHFFFAOYSA-N 444.734 4.270 30 40 IIEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC#N)c4ccccc34)C2=O)cc1 409376462 YHGSBZOZTINORP-NDENLUEZSA-N 430.489 4.148 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 795996 CYJHAZBHIDJIML-OAQYLSRUSA-N 449.459 4.084 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(c4cccc(Cl)c4)CC3=O)n2)cc1OC 3229500 SHGXWMLWFRFAOE-UHFFFAOYSA-N 427.913 4.197 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)o1 9425008 ORDHQBUGMVCNCJ-HSZRJFAPSA-N 445.471 4.180 30 40 IIEB CCC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(=O)CC)n2c(CC)nnc2S1 9737526 OKOBBZCLFHQNFF-UHFFFAOYSA-N 425.341 4.476 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cccc(OC)c1 9851233 IHUXQTHTBUGTKE-GOTYSUTNSA-N 429.929 4.495 30 40 IIEB C/C(=N\N=C1/N=C(O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1 10489278 WINCUZJWUOCWON-MAKCPWPFSA-N 439.497 4.392 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@@H]2c1ccco1 14606323 WMQZXZHDIAAEED-CRICUBBOSA-N 449.551 4.191 30 40 IIEB C=CCOc1ccccc1[C@@H]1C2=C(N=C3C1=C(O)N(C)C(=O)N3C)c1ccccc1C2=O 18219536 SHHSZABJOSJPGE-GOSISDBHSA-N 427.460 4.122 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(F)c2)c1 408702805 RFUHJEYQNHRKBM-NRFANRHFSA-N 427.472 4.228 30 40 IIEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC(C)C 409306376 QABAHXRSOMFXHU-UHFFFAOYSA-N 430.302 4.145 30 40 IIEB C=CCOc1ccc(C(=O)N2CCC3(CC[C@@H]3NC(=O)CCc3ccccc3)CC2)cc1 2055747559 GXTBBVGOCSMXTI-DEOSSOPVSA-N 432.564 4.385 30 40 IIEB Cc1ccc(S(=O)(=O)OC[C@@H]2CC=CC[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1716907 FWXAZVOMICLQBJ-OALUTQOASA-N 445.493 4.048 30 40 IIEB CCNC(=S)N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1 3268169 HOTXSAVDMWVHFI-LELJAXBOSA-N 439.412 4.227 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 6136510 UPNLXBDLOHJOEP-QFIPXVFZSA-N 448.450 4.016 30 40 IIEB CCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccc(OC)cc4)nn32)ccc1O 9414915 KEZGOZRLISYPCC-JOCHJYFZSA-N 432.480 4.080 30 40 IIEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1 9420403 UMQSSTNPVNHYOM-MTJSOVHGSA-N 426.421 4.218 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccnc1 9463683 MXUWNVWVKLNMOP-UHFFFAOYSA-N 444.358 4.328 30 40 IIEB Cc1c(NC(=O)c2cccc(/N=C/c3ccccc3O)c2)c(=O)n(-c2ccccc2)n1C 9508636 OLILOJOCVCAGCU-WGOQTCKBSA-N 426.476 4.193 30 40 IIEB COc1cccc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1OC 16620871 DASMKRWCEIURFW-UHFFFAOYSA-N 427.570 4.366 30 40 IIEB C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCC)C1=O 97946677 RWJRTTPHJTVSCL-ICFOKQHNSA-N 442.610 4.464 30 40 IIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 101294055 PZEHRDKNGLKSJJ-HOGKFDNTSA-N 446.459 4.183 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2F)c1 170072083 MTPVKQGMABSMMS-OAQYLSRUSA-N 427.472 4.228 30 40 IIEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)cc1Br 409147374 YVZODHDJXMRRBK-CSEDNJKKSA-N 425.282 4.159 30 40 IIEB CCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409408665 YZYHAZGSASRCOB-UHFFFAOYSA-N 429.476 4.362 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccccc1O 409411387 HMKVLERFHWFPIZ-UHFFFAOYSA-N 445.888 4.129 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)o2)cc1 9046406 WVDYVYOSXOZKDJ-JOCHJYFZSA-N 430.460 4.326 30 40 IIEB Cn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(-c3ccccc3)sc2c1=O 23127041 LHWHGOJHYJAAEP-UHFFFAOYSA-N 432.530 4.264 30 40 IIEB C=CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccccc2F)s1 101325146 HRWJBZDUOVLGSM-DPEHCCBOSA-N 443.481 4.175 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3F)ccc2O1 102546825 UEDLFYMNXOQNKC-GHZOWXKBSA-N 436.464 4.232 30 40 IIEB COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1OC 408730941 WTAUQUMQHZJTOE-PCLIKHOPSA-N 436.533 4.201 30 40 IIEB CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408732533 WLQIHESSLXMMPC-JOCHJYFZSA-N 439.468 4.132 30 40 IIEB N#CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 8849371 OIYGOAVOQMZJSK-NRFANRHFSA-N 428.517 4.275 30 40 IIEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCOC 9374273 GLJDXEPQJQTUST-JOCHJYFZSA-N 439.508 4.017 30 40 IIEB Cc1nn(-c2ccccc2)c(O)c1/C(=N/C1=NN(c2ccccc2)C(=O)C1)c1ccccc1 16249346 JYGLAIMVVSAKQR-IMVLJIQESA-N 435.487 4.474 30 40 IIEB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)NCC#Cc1cccc(C(F)(F)F)c1 32900408 NLFALIHJIMPAHR-UHFFFAOYSA-N 428.458 4.013 30 40 IIEB COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1 102670205 YNIRQSSQSSDPQG-MRXNPFEDSA-N 435.867 4.089 30 40 IIEB CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CSc2ccccc2F)c1 102783913 DJKSEGKONGYUMD-HIXSDJFHSA-N 449.573 4.150 30 40 IIEB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](/N=C1\C(=O)Nc3ccccc31)[C@@H]2/N=C1\C(=O)Nc2ccccc21 226336947 ZMXJAYOHFGCVLF-XXMCCFNISA-N 426.520 4.063 30 40 IIEB C=CCN(C(=O)c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1)c1ccccc1 408975525 MLOFCQVRZVFHTO-UHFFFAOYSA-N 434.455 4.263 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1OCC#N 1531142554 ANMKHNHBGZMEFK-CFRMEGHHSA-N 439.313 4.241 30 40 IIEB C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 12926693 DVZOMGUKCLTPMD-UHFFFAOYSA-N 428.554 4.093 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl 20233799 AXKNQVFKAKIBET-LJQANCHMSA-N 449.334 4.142 30 40 IIEB COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)c1 21799627 JZUOKMKFBNFRMX-MDZDMXLPSA-N 448.910 4.341 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F 170072038 VOOWTEBJVJVUBL-FQEVSTJZSA-N 442.443 4.127 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1 253562996 DXWVBGBJMWBCKU-HBJARIJESA-N 437.293 4.096 30 40 IIEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1 408880147 GCEVWYMWALTKHU-MFOYZWKCSA-N 434.901 4.266 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409134331 OFOHKXPBWLUFGK-UUYOSTAYSA-N 446.484 4.119 30 40 IIEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 2639940 BORZSZFHXRCYLB-JOCHJYFZSA-N 441.507 4.359 30 40 IIEB CCCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O 3370552 QNHBYBNMCXDERQ-CYBMUJFWSA-N 426.929 4.451 30 40 IIEB N#CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1 9867485 TZJDHVHEJPTRJD-UHFFFAOYSA-N 428.521 4.410 30 40 IIEB CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1ccccc1OC 10002044 JTRCKIFEYSGTBL-MFKUBSTISA-N 434.448 4.457 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccnc2)C1 19015888 OTMNATPPHJVSHX-HHHXNRCGSA-N 426.564 4.271 30 40 IIEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1 100594669 FNUSWBXMBLFVIU-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB COCC/N=c1/scc(-c2ccco2)n1/N=C/c1c[nH]c2ccc(Br)cc12 103461427 DNQIOYKFHPYEQS-GEROECHUSA-N 445.342 4.483 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2)o1)[C@@H]1C[C@@H]31 408751939 DXWVBGBJMWBCKU-BUJXUYPKSA-N 437.293 4.096 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cccc(C(=O)O)c2)o1 408790328 OYVHFPBTUPPPTC-NRFANRHFSA-N 441.439 4.386 30 40 IIEB CCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(COC)c2C#N)cc1 409176575 RNAWJCPBGBGBGW-UHFFFAOYSA-N 427.526 4.096 30 40 IIEB C[C@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCO2 3663771 SWIHEQFPTJTPFX-UUVZMSSXSA-N 430.420 4.098 30 40 IIEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)nc2ccccc21 9201934 ORHKJINXONHWIE-KRWDZBQOSA-N 437.569 4.256 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2o1 9263532 IRQUQQCDDNUJND-UHFFFAOYSA-N 434.477 4.337 30 40 IIEB COc1ccccc1N1CCN(c2oc(COc3ccc(Cl)c(C)c3)nc2C#N)CC1 9411071 GFCYSGVFTYUYQD-UHFFFAOYSA-N 438.915 4.422 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 13941886 VBNCTIQQMQJBPW-LWYOUWALSA-N 445.928 4.107 30 40 IIEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NCCc1ccccc1 14126919 LTLFXEWNFMGAFY-UHFFFAOYSA-N 436.581 4.111 30 40 IIEB C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O 16733353 OAEBYTYZTXVMGZ-ATVHPVEESA-N 440.594 4.135 30 40 IIEB CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1 18198698 JFWCOTCVJHFPBA-OAQYLSRUSA-N 432.553 4.053 30 40 IIEB CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1 35312979 XVWJQHUBBYLVQD-UHFFFAOYSA-N 448.548 4.073 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCCSC(C)(C)C)cc1)S(=O)(=O)c1ccccc1 224471638 FEMKZSYDVPPSCD-UHFFFAOYSA-N 446.638 4.325 30 40 IIEB COC(=O)c1ccccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C 408590210 OCHDOVNGTIMFJL-WSDLNYQXSA-N 437.412 4.143 30 40 IIEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2C)cc1Cl 408590249 OJIOWGTXNZUHAZ-HBDAECRYSA-N 433.939 4.443 30 40 IIEB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)c(C)c1 409137628 WKFLCAMNURPYAQ-XDHOZWIPSA-N 427.485 4.266 30 40 IIEB CCOc1cccc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)c1OCC(=O)O 409200702 IQAKGNHNETYNOK-MHWRWJLKSA-N 432.885 4.094 30 40 IIEB O=C(C[C@@H]1S/C(=N\Cc2ccccc2)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl 3592442 YEMWMRGQTWPLCJ-HNNXBMFYSA-N 441.862 4.475 30 40 IIEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](C)CC2=O)N1 6443180 WVYCQLGIVWARGM-IZHWHUGBSA-N 430.552 4.309 30 40 IIEB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CNc2ccccc2C#N)cc1OC 9130662 HLZQCDNAGFPJBJ-HXUWFJFHSA-N 446.532 4.427 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 9272773 DKBSWNPLUYILGL-ICSRJNTNSA-N 427.884 4.106 30 40 IIEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)s1 9449763 LBEXCFGVJXJLGI-HNNXBMFYSA-N 445.497 4.474 30 40 IIEB N#Cc1ccc(/C=C2/N=C(SCC(=O)N3CCCC3)N(C3CCCCCC3)C2=O)cc1 9705541 YOPCYPMXSYPQDS-RCCKNPSSSA-N 436.581 4.176 30 40 IIEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCc1ncc(-c2ccc(C)cc2)o1 11644737 KRVDBMIQOVCJAJ-UHFFFAOYSA-N 439.493 4.018 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 20189861 MOKNNFBNPKXCCB-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB C[C@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)Nc1cc(Cl)cc(Cl)c1 31773926 IUSAFUMKZOFXCH-VIFPVBQESA-N 435.292 4.328 30 40 IIEB COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)c1 102802487 LDJKTZDTLVHGQZ-ZHHPLPSFSA-N 445.471 4.339 30 40 IIEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 102864023 NMVQIAAVEFQZLQ-SELCWUDQSA-N 434.275 4.280 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(OC)cc1 107708080 JDXROFQDLFXWER-UHFFFAOYSA-N 425.510 4.035 30 40 IIEB COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C 408814988 SSEBNKFJOUYBNM-KSEXSDGBSA-N 437.408 4.158 30 40 IIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C 1481291 HWWUSBOFBMDUDP-GOSISDBHSA-N 448.500 4.329 30 40 IIEB N#CCCN(CCC#N)c1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1 1625373 QASRRVDNZSJTFB-DEDYPNTBSA-N 449.854 4.226 30 40 IIEB C#CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 2122537 LAIUJDPNEPRHQM-JOCHJYFZSA-N 432.505 4.107 30 40 IIEB COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2ccc(Br)cc2)cc1 2352093 RVHLVLSDGMTVBY-CSMPYOBQSA-N 432.343 4.312 30 40 IIEB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 2453669 WNFITYMNYKCNAY-SMIHKQSGSA-N 439.471 4.008 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 2501876 KXYZPHIMEKLQOU-NRFANRHFSA-N 432.501 4.486 30 40 IIEB Cc1c(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c(=O)n(-c2ccccc2)n1C 3254953 KUFPAMVRXVJYCC-UHFFFAOYSA-N 438.487 4.041 30 40 IIEB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(/C=N/O)c3ccccc32)cc1 8427657 BLFGYNNFNVQHRM-JWWWYMHVSA-N 438.483 4.096 30 40 IIEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)cc1 8657202 QIFHITKXHRABBA-VFOOBRQFSA-N 448.342 4.048 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 8817285 LJAJTLHQQMKVTD-SBXHHDGASA-N 448.563 4.323 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F 9303747 CNDXDPHNFMTBPS-CYBMUJFWSA-N 426.473 4.118 30 40 IIEB COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1 9304440 CXWQVKRFQRKSBV-MWLSYYOVSA-N 441.495 4.029 30 40 IIEB COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 9306035 DWOSVVWRJRGLGC-UHFFFAOYSA-N 440.550 4.212 30 40 IIEB N#CC1(NC(=O)COC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CCCCC1 9672224 KGPGYZRBWKUNEQ-UHFFFAOYSA-N 448.548 4.355 30 40 IIEB COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1 11565534 VZKPCRZFHFKWIM-ORWNMUSCSA-N 432.343 4.012 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OC 12412723 BUHIZYIQYMKENN-WOJGMQOQSA-N 425.282 4.276 30 40 IIEB O=C1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 17095750 WGFURKHXFWWBLZ-PBHICJAKSA-N 428.410 4.181 30 40 IIEB O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@@H](O)c3ccccc3Cl)c(O)nc2c1 17215323 WQJPEYCJKWZZBF-GGMSWHNTSA-N 449.854 4.447 30 40 IIEB C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 72191692 NMCKKDZBPKALQN-OAHLLOKOSA-N 443.598 4.256 30 40 IIEB C=CCOc1c(CN2CCC(c3cc(O)nc(-c4ccccn4)n3)CC2)cccc1OC 72392881 RHNJHWIFEWAPKS-UHFFFAOYSA-N 432.524 4.197 30 40 IIEB CC(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101302391 ASNVFKUEYSOKDM-DGACYOFESA-N 442.606 4.044 30 40 IIEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 101502804 YUNWJQPQHRKNDP-MOBKVPTQSA-N 430.435 4.410 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 102727318 KZTBMEVDZCBEQF-AYWGPLOBSA-N 428.488 4.411 30 40 IIEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1 2642586 TWBJIPIBIXGQLY-QHCPKHFHSA-N 437.544 4.279 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN[C@H]3CCCC[C@@H]3Cc3ccco3)C(=O)O[C@@H]1C2 4028605 GXZYBCLGOGIELF-KOOQOCQFSA-N 427.585 4.498 30 40 IIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccc(OC)c(OC)c1 9517171 IVANNMBVRBLBPH-KOSHJBKYSA-N 440.492 4.040 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1F 9601455 OFHXOHLDFNFSAL-NWIBBQCFSA-N 427.501 4.371 30 40 IIEB O=C(OCC#CCSc1nnc(Cc2ccccc2)o1)c1ccc(Br)cc1 10034865 WNEOXMJTBGPDBG-UHFFFAOYSA-N 443.322 4.375 30 40 IIEB C#CCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CCC(C)C 12909953 FNQMODNGIYZQOK-UHFFFAOYSA-N 431.608 4.074 30 40 IIEB CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 13122435 WFZJDTQWEQDHNX-DEOSSOPVSA-N 448.563 4.111 30 40 IIEB Oc1nc2cc(Cl)ccc2nc1/C(=N\Nc1ccccc1)[C@H](O)c1ccc2c(c1)OCO2 18067946 AMOFYCBJKJUYIT-ORSBSLGDSA-N 448.866 4.267 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 24080991 RLOQUAQNFXQCHG-OAQYLSRUSA-N 442.943 4.187 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3ccc(OCC)cc3)NC)C2=O)cc1 100567310 KOPXEYSUKDGYLY-FQEVSTJZSA-N 441.553 4.146 30 40 IIEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(C(=O)O)cc1 409079201 IWOPMAHQSLTTSX-MOSHPQCFSA-N 429.428 4.317 30 40 IIEB C#CCOc1ccc(Cl)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409135496 RMNFGPRVUAWLCV-BOPFTXTBSA-N 431.300 4.406 30 40 IIEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409140209 GGWNMVPBHGRTHG-UHFFFAOYSA-N 427.460 4.205 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H](C)SC2=S)c(Br)cc1OC(C)C 2799726 XFWCWIOPYVKMSK-WBFHQNOSSA-N 431.377 4.218 30 40 IIEB Cc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1 3646475 LDRJDSAOZLSKNI-NRFANRHFSA-N 447.494 4.058 30 40 IIEB COc1ccc(SC/C(=N\NOS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 5640207 KYMQDQLEXWBSGU-GHVJWSGMSA-N 442.562 4.410 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 6281035 RWNCSPJUXQQFMV-OWJWWREXSA-N 447.535 4.260 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Cl)c2)s1 9014780 XMPWVCLFLGKPGP-ZDUSSCGKSA-N 433.898 4.289 30 40 IIEB COc1cc(OC)c(OC)cc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 19682339 KTQQZIDFOMMUNZ-MTDXEUNCSA-N 443.547 4.434 30 40 IIEB O=[N+]([O-])c1ccc(CN(CC/N=C/c2ccccc2O)CC/N=C/c2ccccc2O)cc1 68604906 ZJDNRPWHEGMCJT-HEPXYTLMSA-N 446.507 4.046 30 40 IIEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102374312 AUICDDLFCGPXBJ-ZHHPLPSFSA-N 428.488 4.491 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102926425 CBEWQWXOZZPUPQ-MOBKVPTQSA-N 449.507 4.085 30 40 IIEB C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224786254 FYRXQVUZFLYAOJ-UHFFFAOYSA-N 429.267 4.186 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC 408804057 CLPHZGOJEPRAPC-FOWTUZBSSA-N 440.883 4.278 30 40 IIEB CC(C)(C)c1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc(C(C)(C)C)c1O 409005918 GMXBVRMQHHHMNJ-LGJNPRDNSA-N 429.540 4.199 30 40 IIEB C#CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409101585 YPMPHDAFKFBCLS-LSFURLLWSA-N 445.182 4.163 30 40 IIEB CC(C)c1ccccc1NC(=O)COc1ccc(/C=N\N2C(=O)CSC2=S)cc1 409338226 GCZPZARZBHACQN-JJFYIABZSA-N 427.551 4.022 30 40 IIEB O=C(O)COc1ccc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 2486819 USOAZDPUHVUKSC-UHFFFAOYSA-N 447.281 4.041 30 40 IIEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)cc2)C2=C1CC(C)(C)CC2=O 4665325 TWFPZRBNRMAIMX-UHFFFAOYSA-N 437.536 4.465 30 40 IIEB COc1cc(/C=C2\S/C(=N\c3cc(Cl)ccc3C)NC2=O)ccc1O[C@@H](C)C(=O)O 8396028 HTROECLAAXEVIF-PGQWVYTBSA-N 446.912 4.401 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)s1 9013645 JTCOEEUNYYRNNW-MRXNPFEDSA-N 441.509 4.490 30 40 IIEB COc1ccccc1C(=O)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 9215832 RBTNPFFPNLZZCG-UHFFFAOYSA-N 442.523 4.024 30 40 IIEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 16732407 WPOPLVJMHBZLRU-RBBKRZOGSA-N 437.467 4.148 30 40 IIEB CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(C#N)cn1C 24979355 VEAKJGNJTNKLLO-UHFFFAOYSA-N 439.475 4.178 30 40 IIEB CCOc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 35500539 LMQZOBUEBANCSL-UHFFFAOYSA-N 438.597 4.048 30 40 IIEB COc1ccc(OC)c(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc34)CC2)c1 44167558 KBRIYDXVOODCLX-UHFFFAOYSA-N 430.508 4.287 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 102803881 PDAAHLMEMGXQLS-MRJHHRETSA-N 434.448 4.017 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224476324 BFSSVLCMXRXZEQ-UHFFFAOYSA-N 434.561 4.302 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC 408819102 WRWWKRVCISJLMQ-MHWRWJLKSA-N 440.883 4.197 30 40 IIEB C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O 409074154 KNDHMSBQOZEQFR-LDADJPATSA-N 425.462 4.195 30 40 IIEB COc1cc(N2CCOCC2)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409277205 AFRCNQGHEZVQDU-UHFFFAOYSA-N 446.551 4.172 30 40 IIEB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n3C)cc2C1 10440157 AFVGTNKCOSLVJQ-SZNDQCEHSA-N 431.631 4.205 30 40 IIEB COc1ccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1 12525914 CROFBICEDBLWEW-UHFFFAOYSA-N 425.422 4.068 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19015702 HGVPXTYBFFOBKS-RBJSKKJNSA-N 443.591 4.392 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19861075 GXPDOMLSXJAUBQ-SFHVURJKSA-N 448.972 4.085 30 40 IIEB O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 35526378 RHLPJSFVLMHLLI-NTEUORMPSA-N 431.945 4.243 30 40 IIEB CCCCCCCN1C(=O)/C(=C2\SC(=S)N([C@@H](C)C(=O)O)C2=O)c2ccccc21 101168233 DFQDCGRWOYHWAG-WPCFGXOUSA-N 432.567 4.048 30 40 IIEB Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 408754018 PEQXFQSYOFTLBH-YDZHTSKRSA-N 449.423 4.275 30 40 IIEB C=CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC 408909398 GYEXOYGIUFIQSP-UHFFFAOYSA-N 446.240 4.327 30 40 IIEB CC/N=C1/S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N1CC 408928924 GBXGBEDFPHKOTC-SAPPFYIZSA-N 441.509 4.495 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 409148344 YQTJOFKGUKOCHW-QFIPXVFZSA-N 449.503 4.047 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1OC 1881695 ZVVQPLWYQPYQOH-UUYOSTAYSA-N 447.399 4.447 30 40 IIEB C=CCn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2221006 OYWKPURCDKSBOX-UHFFFAOYSA-N 437.609 4.425 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 2806035 VOTXLMNWDPEISZ-SZNDQCEHSA-N 429.563 4.361 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2F)NCCc2c[nH]c3ccccc23)n1 9429742 OWLWGZODWPRJKN-UHFFFAOYSA-N 430.487 4.154 30 40 IIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccco1 12622074 QYFARPOBUNGVJJ-UDWIEESQSA-N 434.861 4.478 30 40 IIEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1 102710863 COTMGOYWNGRTMR-ZHHPLPSFSA-N 437.536 4.413 30 40 IIEB CN(C)c1ccc(/C=N/N2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc1 3280902 VBHJBDUIQDEBLO-OPEKNORGSA-N 437.956 4.076 30 40 IIEB CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccco1 3352618 UCXNCVGIPYQKTI-UHFFFAOYSA-N 427.555 4.347 30 40 IIEB C[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 9667811 PNSCXGFFWFHMRE-LBPRGKRZSA-N 448.577 4.448 30 40 IIEB COc1cccc(-n2c(-c3ccccc3)cnc2SCC(=O)N(CCC#N)CCC#N)c1 12603416 ZSZKQBQBZBDZOU-UHFFFAOYSA-N 445.548 4.296 30 40 IIEB CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1 16139090 AWLWOLOFPTTYAA-UFWORHAWSA-N 426.723 4.392 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)N(C(C)C)C(C)C)nnc1[C@@H]1COc2ccccc2O1 21603092 CYIHPQXBYLHWLY-LPHOPBHVSA-N 430.574 4.103 30 40 IIEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1Br)OCO3 35311845 OVEUOWXLORMYAB-UHFFFAOYSA-N 442.294 4.328 30 40 IIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223558243 LJHQOXUZWPTJMS-SANMLTNESA-N 428.532 4.310 30 40 IIEB CC/N=C1/S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C(=O)N1CC 408931360 KNPOWNQNKZSYLI-HOOOWYMWSA-N 440.521 4.285 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1 2261658 SFQQSJKWBGGURG-ATVHPVEESA-N 430.938 4.451 30 40 IIEB CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C)cc4)nc3C#N)CC2)cc1 12418599 FFZXCCUEHGLCOG-MDWZMJQESA-N 442.519 4.386 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(C#N)cc1)CC2 12978571 DSZYVTKONYULKQ-SANMLTNESA-N 427.504 4.162 30 40 IIEB C=CCN(C(=O)/C=C/c1cnn(CC)c1C)c1nc(C(F)(F)F)c(C(=O)OCC)s1 13961272 VXUIVPLEVRNASQ-CMDGGOBGSA-N 442.463 4.096 30 40 IIEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCc3ccccc3C2)c1 14114765 DXLSNKVXWFCYAU-UHFFFAOYSA-N 427.529 4.488 30 40 IIEB C=CCN(C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1nc2c(s1)CCCC2 15968890 ZMHSDLDVKBEASU-UHFFFAOYSA-N 442.562 4.422 30 40 IIEB CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 16139094 ZYBJQZXVQGHHTN-UFWORHAWSA-N 426.723 4.392 30 40 IIEB CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(/N=C(\O)c2cccc(Cl)c2)s1 20486726 MNEDIWPYKFITFU-UHFFFAOYSA-N 436.946 4.351 30 40 IIEB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccncc1 22116488 DDSUOCSNHSNWEI-SBUREZEXSA-N 434.569 4.173 30 40 IIEB Cc1cc(NCCCc2nn(-c3ccccc3)c(N)c2C#N)n2c(nc3ccccc32)c1C#N 32809982 FMDYIKLPOHFCGF-UHFFFAOYSA-N 446.518 4.352 30 40 IIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)c(OC)c1 97105051 IAAJFUAPGKSYDE-YADARESESA-N 440.492 4.040 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 101287472 NIYMOVDIHRGABF-HOGKFDNTSA-N 430.435 4.412 30 40 IIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)ccc1OC(C)C 102691492 JELLMTWPGBFQKR-ZHHPLPSFSA-N 436.552 4.156 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 2502629 SOMIJQFSDKLLGB-FQEVSTJZSA-N 439.895 4.383 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 9311859 VWHGEWTZRIWNMX-GYCJOSAFSA-N 441.483 4.494 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccc(OC)c(OC)c2)cc1 12322221 FQEJNSZXRWRVHH-QRQCRPRQSA-N 448.479 4.075 30 40 IIEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 13842010 TUMCQDVFOPQTMK-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB C=CCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19015574 XTVUWVLCLLYHDH-RPBOFIJWSA-N 446.591 4.328 30 40 IIEB CCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 24192953 JOZHGKFMJGNWSE-QHCPKHFHSA-N 448.519 4.362 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)N(C)C1(C#N)CCCCC1)CC2 36386081 OYKNUSLWVJEMJM-SANMLTNESA-N 447.579 4.336 30 40 IIEB CCNc1ccc(C#N)cc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C)cc1 84791123 NXYJCMZBUJWZCN-UHFFFAOYSA-N 434.521 4.352 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102804376 HFTAKSIBNKFFDI-HOGKFDNTSA-N 448.475 4.407 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 102870472 QSTVFYINJDHKMV-MRJHHRETSA-N 442.943 4.111 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 2057137 CGRVOJXJPKMGSW-RUZDIDTESA-N 447.531 4.423 30 40 IIEB Cc1ccccc1OCc1nnc(SCC(=O)NC2(C#N)CCCC2)n1-c1ccccc1 8861096 SCSXCMMOQUVNHI-UHFFFAOYSA-N 447.564 4.199 30 40 IIEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1OC 13842008 UKDZBMGPIOSCOQ-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Br)ccc21 13940589 FKGDUBDBCZQBNX-HSZRJFAPSA-N 434.289 4.043 30 40 IIEB CCOc1cc(C(=O)OCc2cn3ccccc3c2C#N)cc(Br)c1OC 14852753 MWGCTJQBFAZHJI-UHFFFAOYSA-N 429.270 4.338 30 40 IIEB CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1 20673930 UIMPIVHQLXPGTC-NRFANRHFSA-N 447.583 4.171 30 40 IIEB COc1cc(C(=O)O[C@@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 32116815 JOMAEHBZUXNYRX-FDIKOWKMSA-N 448.556 4.159 30 40 IIEB C=CCc1cc(CN2CCC(c3cc(O)nc(-c4cccnc4)n3)CC2)cc(OC)c1OC 72392806 RHMOCIQZNBUKPQ-UHFFFAOYSA-N 446.551 4.370 30 40 IIEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1 102748125 DBFZKAIKBXCCGU-HVESIFNPSA-N 441.896 4.135 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 102891271 ZVCFLZNBJNQYCF-HOGKFDNTSA-N 441.499 4.319 30 40 IIEB CC1=NOC(=O)/C1=C\c1cc(Cl)c(OS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 409082442 QACQNJSPBTXFCJ-AUWJEWJLSA-N 426.277 4.386 30 40 IIEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409125351 LXBKWMJZLHOHIT-UHFFFAOYSA-N 431.448 4.223 30 40 IIEB C=CCn1c(SCC(=O)N(CCC)CC(F)(F)F)nc2sc(C)c(C)c2c1=O 1164588323 WTFVYKXBAVPPRH-UHFFFAOYSA-N 433.521 4.154 30 40 IIEB COc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc(OC)c1OC 8690608 QWBGTBNAOYLGGH-LSFURLLWSA-N 427.507 4.095 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc(Cl)c1 9007492 ZHMDVMUDDKDODH-GHNGSUTGSA-N 447.988 4.177 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9071804 IZYSHERZLXXOCM-ZHHPLPSFSA-N 436.552 4.239 30 40 IIEB C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 9094962 SFYAKWQQTCPIGP-UHFFFAOYSA-N 436.533 4.470 30 40 IIEB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 13040908 ZGIHNDLIVJRZTO-BUHFOSPRSA-N 446.482 4.132 30 40 IIEB CCOc1ccccc1N1CCN(/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)CC1 13191960 IGGADRSUTOZORX-OCEACIFDSA-N 449.576 4.043 30 40 IIEB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1 13752330 NCSMTRKYTGZXKW-GVAUOCQISA-N 449.466 4.489 30 40 IIEB CN(C)c1ccc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1[N+](=O)[O-] 14921039 YDNSZARIBGIFRC-SSDVNMTOSA-N 435.465 4.337 30 40 IIEB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(C#N)c1C 17095468 FJEPBSLUWZYCBZ-PKNBQFBNSA-N 427.526 4.079 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 19867332 RPRZMNQTINWBRT-MHECFPHRSA-N 433.504 4.238 30 40 IIEB C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256590 PTIUBCRBAQTLKU-UHFFFAOYSA-N 433.917 4.084 30 40 IIEB CCc1ccc2nc(N3CCCN(C(=O)Nc4cccc(OC)c4)CC3)c(C#N)cc2c1 35311726 OEUAZKBVTNRYBC-UHFFFAOYSA-N 429.524 4.422 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102689243 GOVXGMVYTVUIIY-WOOAAIBNSA-N 438.823 4.463 30 40 IIEB C#CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408840635 CWLFNXNIWPKZHM-OAQYLSRUSA-N 433.891 4.484 30 40 IIEB CN1CC(=O)N(/N=C/c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 408977972 XKWHGSFPRMYCHT-YEWRBRKMSA-N 437.135 4.018 30 40 IIEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409406263 WYHUVBMHQHULNJ-GOSISDBHSA-N 441.487 4.276 30 40 IIEB CCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O 605706613 IBLGFCZQHLJEGS-BUJVPRRJSA-N 425.637 4.040 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c1 8384162 COMDFXGKMAHJFM-NRFANRHFSA-N 425.456 4.005 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 9041238 RUGDCVVQSMXNOP-HXUWFJFHSA-N 429.900 4.272 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)n1 9466219 JMBMLXWTBUHDRP-INIZCTEOSA-N 435.534 4.320 30 40 IIEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1 13423903 IUZIFNFBTXZVHV-VFOOBRQFSA-N 448.342 4.048 30 40 IIEB COc1cccc([C@H](C#N)c2nc(CC(C)C)nc3c2nnn3Cc2ccccc2)c1OC 13564016 JXVJWASBYFHYQS-IBGZPJMESA-N 442.523 4.141 30 40 IIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3cccs3)Nc3nc(C)cc(C)n3)c2c1 14671801 DIEVCVLOERGIIC-UHFFFAOYSA-N 448.552 4.085 30 40 IIEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)c1 2429398 COEARLQCMUWEPZ-IBGZPJMESA-N 431.473 4.268 30 40 IIEB COCc1cc(C)n(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1C#N 9234951 HCTNUAZMDFSKKV-UHFFFAOYSA-N 445.563 4.281 30 40 IIEB CCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2ccccc2)N2NN=NC2=N1 15080009 IWVCQGZFXZBKKE-QGZVFWFLSA-N 444.278 4.292 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O 19237445 SSARZEYIPVUPLV-XMMPIXPASA-N 439.559 4.386 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 19314465 NFDXZUWWULUWLO-SFHVURJKSA-N 434.330 4.235 30 40 IIEB O=C1C=C(c2ccccc2)NN(C(=O)c2ccccc2O)/C1=C/C(=O)c1ccc(Cl)cc1 100932868 LRFQIUATSKNMKK-RCCKNPSSSA-N 444.874 4.383 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2ccc(C)cc2)S1(=O)=O 219186972 FEEAKLGZKKQNMI-UHFFFAOYSA-N 444.556 4.407 30 40 IIEB CN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409153424 LRUSRYUIROWZTK-XFKFKZEQSA-N 441.940 4.046 30 40 IIEB CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1 657525 RYBPCYGIVRWBDI-ZVBGSRNCSA-N 442.766 4.247 30 40 IIEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)NC1CCCCC1 8951441 SZZBFHXXLAKSML-VYVDHXHBSA-N 436.603 4.201 30 40 IIEB CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1 9260412 HVXIZQUEJQPKMH-MOSHPQCFSA-N 443.484 4.048 30 40 IIEB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1cc(Cl)ccc1C#N 13038102 YFEQNPOWJJITQS-UHFFFAOYSA-N 439.730 4.418 30 40 IIEB COc1ccc(C(=O)/N=C(/NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 18117431 CWGHGLNKYGVAKD-UHFFFAOYSA-N 442.523 4.024 30 40 IIEB biogenic COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1OC(C)=O 19861280 KFXHIJXMFRDODQ-MTDXEUNCSA-N 441.531 4.342 30 40 IIEB COc1cc(F)c(S(=O)(=O)Nc2ccc(Oc3ncccc3C#N)cc2C)cc1OC 32913166 SGPUQVKIRHDMRA-UHFFFAOYSA-N 443.456 4.011 30 40 IIEB CC(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101302387 ASNVFKUEYSOKDM-QPBJCBRQSA-N 442.606 4.044 30 40 IIEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc2)CC1 222678184 NFMDEKMUMCHSHU-UHFFFAOYSA-N 447.516 4.060 30 40 IIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc(F)c1 409361308 RRWNLVHIXXZAHT-UHFFFAOYSA-N 433.439 4.101 30 40 IIEB CCOc1c(Br)cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC 959411 DZIGKQMPLYFQRH-QGZVFWFLSA-N 447.333 4.106 30 40 IIEB CCCCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCC3 3535665 ILPIECCPOPQTFS-JOCHJYFZSA-N 446.642 4.283 30 40 IIEB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C1(C#N)CCCC1 8879001 SJADPTFLDKLCRE-UHFFFAOYSA-N 426.494 4.157 30 40 IIEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 13423992 YSYOLRKQNXGKDD-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 17782594 CDNPVAMMBPNUFP-BHIFYINESA-N 429.863 4.263 30 40 IIEB CCOc1c(Br)cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC 18917809 LRGYKGGAERBCAC-GQCTYLIASA-N 432.270 4.083 30 40 IIEB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(Oc3ccc(C#N)c(C#N)c3)cc2)cc1 35140553 JMDOPGIESQQAKZ-UHFFFAOYSA-N 440.411 4.187 30 40 IIEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 57999350 OQFXPWWGOKBFJV-UOVSXWEZSA-N 439.537 4.070 30 40 IIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)ccc1OCC(C)C 102175521 VZHKCYYMHGZVMQ-AYWGPLOBSA-N 436.552 4.013 30 40 IIEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102703172 GICPOCHFAORKRY-MOBKVPTQSA-N 448.475 4.405 30 40 IIEB CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@@H]1c1ccc(N(C)C)cc1 408991951 RSYLJTFYCZEBQP-JOCHJYFZSA-N 434.565 4.395 30 40 IIEB Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)c1 409199682 ITLPMMQMPOGCBH-YFHOEESVSA-N 436.265 4.044 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 409329058 CMSDCJQZKICUOF-KRWDZBQOSA-N 449.580 4.248 30 40 IIEB C/C(NC(=O)Cc1cc(F)cc(F)c1)=C(\O)N=C(C(=O)OC(C)(C)C)c1ccccc1 1560410198 IWMRPIOLIUEPLO-XWOJAEQMSA-N 430.451 4.202 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)c2ccccc2C)c1 3403874 FLHLDWXCMZWBKJ-UHFFFAOYSA-N 433.533 4.318 30 40 IIEB CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(C(F)(F)F)cc2)S1 9428697 UWQIXTNVWHCCMC-VUDXFGETSA-N 435.471 4.363 30 40 IIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20635515 JYNKHYGWKWBODB-LJQANCHMSA-N 433.556 4.258 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1cccc(C)c1 22010753 ZBLBVXLCGLPKCC-UHFFFAOYSA-N 439.497 4.087 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 102928795 QNBWWRKTQNGNBX-ZHHPLPSFSA-N 436.552 4.157 30 40 IIEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C 102931043 DMVJBWRTAOUNIO-GHNGSUTGSA-N 435.461 4.294 30 40 IIEB C[C@H]1Cc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2N1S(=O)(=O)c1ccccc1 226090651 CMLYTQPDXLOXQB-KRWDZBQOSA-N 431.517 4.145 30 40 IIEB COCCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OC)S/C1=N\c1ccccc1 408943862 ZGJCMBGOJUQDAN-IECUCWQJSA-N 427.482 4.244 30 40 IIEB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4sc(C)c(C)c4C#N)n3c2c1 928432 PRASEEHJVCQTNM-UHFFFAOYSA-N 437.550 4.480 30 40 IIEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3nc(C)cs3)n2)cc1OC 8783544 WWCQHHPTUJRNTP-UHFFFAOYSA-N 426.523 4.133 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8996957 GGBDHFULBOIHEO-FQEVSTJZSA-N 449.419 4.073 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 9411626 WYYQPFOXTWBFNI-OAQYLSRUSA-N 434.423 4.470 30 40 IIEB N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 12418279 NHNMVRFBZRYWKU-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cccc(C#N)c1)CC2 12986267 KQWSNJXUHQTZPK-DEOSSOPVSA-N 433.533 4.223 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1cccs1 13043473 RBSWHHVZYQJTBZ-PJICLEDRSA-N 441.559 4.144 30 40 IIEB O=S(=O)(N/N=C/c1cccc(OCc2cccc(Br)c2)c1)c1ccccc1 19642816 PLBHSHYHDFKIBW-HYARGMPZSA-N 445.338 4.341 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)cc(OC)c1OC 20633247 AGXCJDCVDSHFSE-OAQYLSRUSA-N 435.480 4.080 30 40 IIEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21 32093625 AHXSAZINPGTIKD-XMMPIXPASA-N 439.500 4.048 30 40 IIEB O=S(=O)(c1ccccc1N1CCC(/N=C(\O)Cc2ccccc2)CC1)C(F)(F)F 48290605 HPYTYNGFJQIPQA-UHFFFAOYSA-N 426.460 4.148 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1 253562997 DXWVBGBJMWBCKU-SVPHIWEVSA-N 437.293 4.096 30 40 IIEB O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(F)cc2)N1c1ccccc1 8834197 ABKLYEMJYFSMMI-KSHDEOPHSA-N 426.494 4.392 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 9008755 PALSSTOLOHFMDM-ZHHPLPSFSA-N 436.552 4.157 30 40 IIEB C=CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1-c1ccccc1 9224220 KAUQUZNIGPLKSH-UHFFFAOYSA-N 428.583 4.243 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 9242411 FPVJQPKPKQFLCM-HSZRJFAPSA-N 444.487 4.355 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9411366 NEARUSQJPCYZHK-LJQANCHMSA-N 440.477 4.235 30 40 IIEB C=CCn1cc(C(=O)Nc2cc(Cl)ccc2OC)c2nn(-c3ccccc3)c(=O)c-2c1 16959601 KQZMZUJKRZIQFB-UHFFFAOYSA-N 434.883 4.239 30 40 IIEB C=CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1 225590887 GHJSKNCVZUCXKY-UHFFFAOYSA-N 426.970 4.459 30 40 IIEB C=CCOc1ccccc1/C=C(\Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)O 408632574 JRKIDUCUWYBTKM-UNOMPAQXSA-N 439.493 4.272 30 40 IIEB CCOCCN1C(=O)/C(=C\c2ccccc2N2CCOCC2)S/C1=N/c1ccccc1 408929375 XPQOBAVMFZKAQP-FSZDVKHBSA-N 437.565 4.164 30 40 IIEB O=C(COc1c(Br)cc(/C=N\O)cc1Br)Nc1ccccc1 409267609 ONUQHPJQYVJDGQ-LSCVHKIXSA-N 428.080 4.037 30 40 IIEB Cc1nn(-c2ccccc2)cc1C(=O)[C@@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3 588348486 OJFNGAYPNXFNPB-MRXNPFEDSA-N 429.505 4.260 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccccc2C(=O)O)o1 797777 WZQZUTIOOUQTIM-NRFANRHFSA-N 441.439 4.386 30 40 IIEB COCCOC(=O)c1c(C)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccco1 2226800 WUZATPDUVYTRFH-UHFFFAOYSA-N 436.489 4.300 30 40 IIEB CCCCOc1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 2630350 IXRBKVIAZCUAMY-PWYGXMRTSA-N 431.439 4.268 30 40 IIEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)nc21 2746229 JVYQUOZZKJCEKK-UHFFFAOYSA-N 436.566 4.232 30 40 IIEB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC#N)cc(OC)c1OC 9539426 GNWIMPNOZODBBZ-FOWTUZBSSA-N 430.460 4.428 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(C(=O)O)cc1 12347234 OVLHGLNVEDEYLY-IBGZPJMESA-N 429.476 4.064 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)[C@@H]2c1ccco1 14606322 WMQZXZHDIAAEED-SSOJOUAXSA-N 449.551 4.191 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(CC)cc3)NC2=O)ccc1OCC(=O)O 18254846 WVVAVLXFJYMBNQ-XDHOZWIPSA-N 426.494 4.003 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 32634349 DQYRRLPDLSVBET-YKVUNADCSA-N 435.398 4.031 30 40 IIEB COc1cccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c1OC(C)C 96838619 SCOLNZLJDMIXJP-JBFWGNJVSA-N 426.494 4.414 30 40 IIEB CCOC(=O)/C(=C/Nc1cc(-c2ccc(Cl)cc2)sc1C(N)=O)C(=O)C(F)(F)F 100302400 UZPCZDVLARWNBJ-DHZHZOJOSA-N 446.834 4.158 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 104137019 UIGBQDZLNSKGRK-MRJHHRETSA-N 448.406 4.369 30 40 IIEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCC(=O)O 408531277 PEPHYAVKFQPHQV-YBEGLDIGSA-N 432.885 4.094 30 40 IIEB C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O 2398434 HFSMQLJCSMCPMW-GRSHGNNSSA-N 445.265 4.182 30 40 IIEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)c1 2402869 VLHYYESEYPXLOF-ZMOGYAJESA-N 447.545 4.252 30 40 IIEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](C)CC2=O)N1 13059372 ZWWGPVHKYKFHGN-VOIUYBSRSA-N 430.552 4.309 30 40 IIEB CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\CCCCCCC(=O)OC 13477382 JLAQMHCMOIVJNQ-QHQVFXOCSA-N 433.599 4.472 30 40 IIEB CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(Br)cc1 19927723 KZLUTNKRUVPLBB-UHFFFAOYSA-N 442.342 4.330 30 40 IIEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2csc(NCc3ccccc3)n2)c1 22375102 WRIMNAJTPGGRKW-UHFFFAOYSA-N 448.548 4.476 30 40 IIEB COC(=O)c1[nH]c2ccccc2c1/C=N/N1CC(O)=C(c2nc3ccccc3s2)C1=N 102722019 CBPVVWBHLOXDOA-QIHSMOAISA-N 431.477 4.160 30 40 IIEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2OC)cc1)S(=O)(=O)c1ccccc1 224470026 QSGRHWUVZWHVDX-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1C 408853220 PZYJQTKZMOCKLE-OVCLIPMQSA-N 444.274 4.179 30 40 IIEB CCOC(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21 409125228 JLHDNGGAODZDOX-UHFFFAOYSA-N 438.277 4.430 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1Cl 409200004 GLPNVSDWFDKLHF-HIXWQLQUSA-N 434.945 4.342 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc2c(c1)OCO2 1531109954 OVTMYDWJCOQSCT-YVNNLAQVSA-N 428.286 4.067 30 40 IIEB C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc(Cl)cc1 9302866 YCNFOBLTMMFBTQ-UHFFFAOYSA-N 432.962 4.244 30 40 IIEB CCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O 9424322 BNJNHSZAMVAYDK-ONRUDAJHSA-N 441.553 4.347 30 40 IIEB CCCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1 9494378 IPQZKTFOEVXGGU-INIZCTEOSA-N 426.498 4.135 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/[C@H]1CC=CCC1 9612929 ZOXHAJJPOAEQSU-HBBMIWKISA-N 430.486 4.158 30 40 IIEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cc2c(s1)CCCC2 9671780 KJQUCIHMAIVFMQ-UHFFFAOYSA-N 431.583 4.130 30 40 IIEB O=C1CCCC2=C1[C@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 12376401 BOVRJNSEXASIDI-JOCHJYFZSA-N 434.458 4.034 30 40 IIEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(C#N)c1C 12488458 SUMPJDLTWWZHAO-OKILXGFUSA-N 431.583 4.156 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1 13194274 NKJDQDWNDTZYEB-HSZRJFAPSA-N 443.455 4.105 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)c1 13687540 WOGLFZRXPALYNF-FMCGGJTJSA-N 430.460 4.067 30 40 IIEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1[N+](=O)[O-] 16692991 UFFGDLPHPASWKF-NSHDSACASA-N 444.538 4.178 30 40 IIEB CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(OC)cc1 97466892 NZPSVDAGZKLVSW-HEIFMEGOSA-N 443.481 4.245 30 40 IIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)ccc1OCC(C)C 102175603 COPGVQXULAJAAS-MRJHHRETSA-N 442.581 4.075 30 40 IIEB CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102648663 HUDZTDKWOVFRBH-BARGBQKOSA-N 440.927 4.007 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 227059392 LBAJQQNSBUZYPU-TXGCTYNVSA-N 428.517 4.132 30 40 IIEB COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OCC(=O)Nc1ccc(C)cc1 408912278 DVYLCTSFLBUATK-UHFFFAOYSA-N 427.456 4.484 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409339728 LHGHIMCPCIWRNO-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N([C@H](C)CCc4ccccc4)CC3=O)n2)cc1OC 8991656 OXJBCLDVTVSGBF-MRXNPFEDSA-N 449.576 4.361 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl 9302139 DIGKNTCAQVPERH-JBCNATCCSA-N 442.943 4.030 30 40 IIEB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n3C)cc2C1 10440160 AFVGTNKCOSLVJQ-SPLOXXLWSA-N 431.631 4.205 30 40 IIEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 19929343 LEMFMPLQECVLNV-QHCPKHFHSA-N 436.552 4.096 30 40 IIEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 20012606 LDFKLZXCGGFRTB-UHFFFAOYSA-N 426.929 4.135 30 40 IIEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C4CCCCC4)CC3)nc(-c3ccco3)c2CO1 20649888 TXJPASBWWCZTCR-UHFFFAOYSA-N 448.567 4.293 30 40 IIEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc1 24301370 GQDGKADMRVNNHL-UHFFFAOYSA-N 449.504 4.113 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 408803708 SJXCHWABCWMXDM-NTEUORMPSA-N 447.274 4.233 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 409326812 OOURSZBVIXRNPV-LLVKDONJSA-N 445.273 4.169 30 40 IIEB CCCCCCCCCCCCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C 2267847 YUQGSYIDDYKMEZ-UHFFFAOYSA-N 428.581 4.147 30 40 IIEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2386106 OPVLGELHLQMFJL-JOCHJYFZSA-N 446.425 4.309 30 40 IIEB Cc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 2794273 LRNGHOJTGPTXSI-ZDUSSCGKSA-N 435.509 4.458 30 40 IIEB COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O 3252338 PWEOYUQVABCMQK-UHFFFAOYSA-N 429.259 4.270 30 40 IIEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(Cl)ccc2c1=O 8754031 GWNXRKBAWRDUMB-UHFFFAOYSA-N 429.929 4.358 30 40 IIEB N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8844461 ZOCQPNXCQPSZCS-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB N/C(Cc1cccc2ccccc12)=N\OC(=O)c1cccc(I)c1 9347883 ZGFQEIULZSJGKA-UHFFFAOYSA-N 430.245 4.116 30 40 IIEB COc1cc(Br)c(/C=C/C(=O)c2ccc(O[C@@H](C)C(=O)O)cc2)cc1OC 13365801 AWQAMXPNKKIPIA-LZGFCCKTSA-N 435.270 4.214 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 16677415 XYXVFTSWXINOOS-JBOJZENJSA-N 425.828 4.039 30 40 IIEB CC(C)C(=O)c1c(O)cc(O)c([C@@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O 100066667 JUXUXBIHGDQKND-AWEZNQCLSA-N 432.513 4.398 30 40 IIEB biogenic,in-vitro N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCCC2 105973206 FWBAUIDWWDCHST-VUEDXXQZSA-N 443.528 4.062 30 40 IIEB COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1cc(Cl)cc(Cl)c1 223734387 FFYJWLCHUYCMPR-NKFKGCMQSA-N 438.336 4.289 30 40 IIEB O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccc(Cl)cc2)c1 257330751 XPSGUJAIZWHJNH-UHFFFAOYSA-N 429.911 4.011 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2)o1 408751942 DXWVBGBJMWBCKU-FKAIMOKRSA-N 437.293 4.096 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c1O[C@@H](C)C(=O)O 409245102 NLJQZNRRHQKEFZ-DZBQEORWSA-N 426.494 4.056 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccc(Cl)c1 8836386 RKYBGWZPVKEURN-YDJIHCHBSA-N 430.907 4.243 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cccc(OC)c1 9289920 JQDUHBZRTQOSGM-UHFFFAOYSA-N 425.510 4.132 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 9374748 BJRIOQOUSUEXAG-WAIKUNEKSA-N 435.520 4.358 30 40 IIEB biogenic Cc1ccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(C)cc3C)C=C2)c(C)c1 9404635 YTVRYDDSBWIYBN-UHFFFAOYSA-N 442.562 4.006 30 40 IIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1 17025357 IJFPGJOPQNSNAE-LPYMAVHISA-N 436.380 4.177 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cc(C)ccc2C)S1(=O)=O 20085751 IKNAYJNEVLSRSI-UHFFFAOYSA-N 442.537 4.026 30 40 IIEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(OCc3ccccc3C#N)cc2)c1C 107596588 PRMUYBRZOASRGG-JFLMPSFJSA-N 431.565 4.363 30 40 IIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 408728586 PFKIMJTUAGNPJM-OBBBYGQCSA-N 427.887 4.264 30 40 IIEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 409201507 NXJSFJFPBXCVDC-OYKKKHCWSA-N 432.436 4.145 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c1 689569 JJAKSYZBNHIKNO-HSZRJFAPSA-N 436.483 4.450 30 40 IIEB CCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC 8811349 JNZOGDUDHJXMDO-KEBDBYFISA-N 444.700 4.476 30 40 IIEB COc1ccc2cc(/C(C)=N/Nc3ccc(S(=O)(=O)N4CCCCC4)cn3)ccc2c1 8825991 WEZYOVYKAWMHPR-KOEQRZSOSA-N 438.553 4.254 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1 9243459 JVOBIYQCSUZGJT-CWTRNNRKSA-N 436.464 4.389 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3cc(OC)ccc3c2)nc1 9783772 TWELYTRWTBCAND-LFVJCYFKSA-N 426.542 4.110 30 40 IIEB C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 10233149 KCOHZPZNNSTWMN-DEOSSOPVSA-N 446.547 4.472 30 40 IIEB Cc1nc(-c2ccccn2)sc1/C(O)=N/c1nc(CN2C[C@H](C)O[C@H](C)C2)cs1 25059994 TTWCWXYFJVPIHO-BETUJISGSA-N 429.571 4.216 30 40 IIEB COCCN1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccccc23)S/C1=N\c1ccccc1 33732174 LHRAOLMGRKDOFF-TUIQHYKLSA-N 449.532 4.065 30 40 IIEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102856808 YDIRQFHECVUFTQ-UYTDBDHRSA-N 441.852 4.331 30 40 IIEB COc1ccccc1[C@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nc(C)c(C)s1 102926237 PZUYRDAYPOGLNM-HVESIFNPSA-N 426.519 4.456 30 40 IIEB CN(c1ccc(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)S(=O)(=O)c1ccccc1 225979318 HJNLFMWSOHWOFI-UHFFFAOYSA-N 445.544 4.248 30 40 IIEB Cc1csc([C@H](C#N)C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)n1 12689221 HGNASVWJMTZZFE-KBOKABMXSA-N 440.912 4.032 30 40 IIEB N#C[C@@H](c1nc2ccccc2nc1NCc1ccccc1)S(=O)(=O)c1ccc(F)cc1 32828667 NKHFIHDAQIRZTA-NRFANRHFSA-N 432.480 4.420 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1 102615873 QXIKXMKNIFTGNI-SXWSKBOKSA-N 447.925 4.441 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OCC)c1OCC 205786050 MNQCHGGBYWTZLU-LDADJPATSA-N 433.526 4.200 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218667392 GXZVGRWITQNYCC-JQVVWYNYSA-N 449.956 4.051 30 40 IIEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(I)o1 408764132 LKEIMTHZMIXHBJ-XFFZJAGNSA-N 430.654 4.429 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1O 409080174 MHSYYULVKCIQCY-WBMDGCLESA-N 438.483 4.017 30 40 IIEB CC[C@@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 409404497 DGQJYBBRLQWKFW-QJHFNJIPSA-N 431.536 4.412 30 40 IIEB CCOC(=O)c1c(NC(=O)CSc2nc(CC)c(C)cc2C#N)sc2c1CCC2 663292 WYTOBHMEPGXAEW-UHFFFAOYSA-N 429.567 4.282 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 8905189 FALOWUHRCKYGEA-MRJHHRETSA-N 426.944 4.494 30 40 IIEB COc1cc(/C=N/Nc2oc(-c3ccc(C)cc3)nc2C#N)cc(Br)c1O 9223322 SULVDJTWMGSYFV-LSHDLFTRSA-N 427.258 4.444 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2o1 9304140 BOGHUAXVIYNDFU-LLVKDONJSA-N 426.527 4.157 30 40 IIEB CN(C)S(=O)(=O)c1cccc(C(=O)[C@@H](C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1 9545143 JMWKVIININBUKG-QGZVFWFLSA-N 445.953 4.204 30 40 IIEB C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(OC)cc1)CC2 15225128 DEDWCHJAJJIABK-OBGWFSINSA-N 428.488 4.189 30 40 IIEB CCc1nnc(S)n1/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 15225281 YLTLBDFNYRRFJX-UFFVCSGVSA-N 435.322 4.492 30 40 IIEB O=C(COc1ccccc1F)/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21 15906725 KBKYXPMXUCMBHS-NJNXFGOHSA-N 440.272 4.198 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl 20029056 QHGBBFNGJGFCPT-QUGJLEDBSA-N 449.906 4.045 30 40 IIEB COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC 20059097 ONRLMHHSKRJDHN-LFVRLGFBSA-N 447.535 4.260 30 40 IIEB CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2 44973517 SGGNURWUNXJKKG-KRWDZBQOSA-N 438.553 4.490 30 40 IIEB O=C(O)c1ccc(N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 408950408 JWPHCYHWFRSEJW-LPYMAVHISA-N 430.869 4.252 30 40 IIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(C)C)c(OCC)c2)C1=O 409085187 WTGXPMZCFABCCE-PDGQHHTCSA-N 447.553 4.078 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C)c1 409329019 CFZZVYXILRTDNG-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccco2)CC(=O)O3)C1=O 524730706 TWFFWHARMWKWHH-UNUHRMFVSA-N 448.427 4.363 30 40 IIEB biogenic COc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1OC 1183637 OUFRNEHHDUCJKN-NKVSQWTQSA-N 439.324 4.449 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC 1464357 FUCHLZMUXPTVCQ-JOCHJYFZSA-N 430.460 4.190 30 40 IIEB Brc1ccccc1/C=N\Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 8872910 VKSNTHROYXRBDU-HMAPJEAMSA-N 438.333 4.424 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1OC 8926691 DPJRTLNYKUIDCZ-JOCHJYFZSA-N 439.508 4.017 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3Br)c2C#N)C1 9452910 UFLMUFDIIJVDNY-LLVKDONJSA-N 433.327 4.303 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccco1 9582241 JOVHDXCVJDTKIO-UHFFFAOYSA-N 437.294 4.357 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(CC)cccc3s2)cc1 9599646 YEJMJGPAYQTXOT-UHFFFAOYSA-N 441.578 4.474 30 40 IIEB Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1CNCCCc1n[nH]c(N)c1C#N 13112549 FMLONXIXWCOMCV-UHFFFAOYSA-N 445.502 4.012 30 40 IIEB N#Cc1ccc(SCCOCCSc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 16384400 XWVRXVSCCNBBNY-UHFFFAOYSA-N 430.467 4.147 30 40 IIEB COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(C)cc2)cc(OC)c1OC 20403686 XGJPVJOMGOKRRF-UHFFFAOYSA-N 429.480 4.184 30 40 IIEB N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1 20404952 BHFBZJPNDBQWRW-ZDUSSCGKSA-N 428.754 4.213 30 40 IIEB N#CC1(c2ccccc2)CCC2(CC1)Nc1ccccc1C(=O)N2CCCN1CCOCC1 27865796 PQAWZCKZPFILRY-UHFFFAOYSA-N 444.579 4.008 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(OCc2ccc(Cl)cc2)cc1 100389604 HFROJLWGUORVJS-OGYHRVOPSA-N 432.907 4.306 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1 102886793 RAZMYHTVZSPYBK-MRJHHRETSA-N 427.472 4.071 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1C=C[C@H]2C12CC2 408719414 MKGZMUPPFHHZTG-QVGXRPGGSA-N 432.907 4.450 30 40 IIEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc2c(c1)OCO2 408750913 UAWVYOLPSOBYPX-MYKKPKGFSA-N 436.424 4.142 30 40 IIEB COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21 2381976 ABIMSSMGKNRIRG-JFLMPSFJSA-N 436.475 4.310 30 40 IIEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccnc3)c2ncn1CCC1=CCCCC1 2409630 SQXBNYSZHTXOAZ-MUFRIFMGSA-N 449.518 4.462 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 13843758 PGKXYBBPLBCLMJ-BLFRMDKKSA-N 442.562 4.105 30 40 IIEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCC2)C1 19015737 HCOUILJCUOEUBN-MHZLTWQESA-N 431.580 4.392 30 40 IIEB C=CCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1Br 31205887 CBYUSWCFQBLHIC-UHFFFAOYSA-N 448.386 4.236 30 40 IIEB C=CCc1cc(CN2CCC(c3cc(O)nc(-c4ccccn4)n3)CC2)cc(OC)c1OC 72392875 NKELMVJPVBMSIG-UHFFFAOYSA-N 446.551 4.370 30 40 IIEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2)c([N+](=O)[O-])c1 98053668 SSLCRXPMTKMVNV-PXLXIMEGSA-N 440.481 4.240 30 40 IIEB CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1cccc(C(C)=O)c1 100749641 OBMRFIGRVKMLPC-UHFFFAOYSA-N 431.558 4.036 30 40 IIEB CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973910 ZBYGCJONFMSQRV-YISMEOAQSA-N 449.985 4.087 30 40 IIEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C 408588119 HXMZFKKBRDMOPJ-CQNTWKKISA-N 437.927 4.287 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccncc2)cc1 702370 DUBCDCZIAMDGSD-QHCPKHFHSA-N 428.488 4.301 30 40 IIEB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 2222525 PQJKOJXEWWNTMN-PJXFJRINSA-N 445.928 4.107 30 40 IIEB C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1cccc(Oc2ccccc2)c1 9296517 UUOYPBCTGKJHMF-XIEYBQDHSA-N 429.528 4.310 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)[nH]2)n(Cc2ccco2)c1C 10217221 HTRGPSALGSGRRE-UHFFFAOYSA-N 438.538 4.195 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C)s2)cc1OC 18200523 HFNCOBYXLHFOAT-RBZFPXEDSA-N 437.521 4.461 30 40 IIEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCCC2)cc1)OCO3 35288630 NDXZSVBNEOWZOS-UHFFFAOYSA-N 432.505 4.166 30 40 IIEB CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccccc2)cc1Br 107760644 BATLEQANZHNMPI-WSDLNYQXSA-N 436.375 4.245 30 40 IIEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408966931 RJMGIGUCSJGLTD-LICLKQGHSA-N 446.912 4.100 30 40 IIEB Cn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21 2187925 ICOABJSDPWYYNG-UHFFFAOYSA-N 434.550 4.059 30 40 IIEB Cc1ccc(N2C(=O)Cc3c2nc2nc(C)[nH]c4nc(N5CCCCC5)c(C#N)c3c24)cc1 3335100 USUKCCUQOKXHFJ-UHFFFAOYSA-N 437.507 4.206 30 40 IIEB CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1cccc(OC)c1 3495634 GERDZEODEIOWHJ-UHFFFAOYSA-N 427.917 4.229 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 8845742 QLQSEHKLEYBYQE-ZUOKHONESA-N 448.500 4.258 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 9065048 BYSABKSGTDAHEV-YDJIHCHBSA-N 430.907 4.243 30 40 IIEB CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N 12421073 BSVDPFNPVXIJNA-UHFFFAOYSA-N 436.537 4.024 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccccc1C(C)C 32777007 OLNIYUQOAKOKSA-UHFFFAOYSA-N 427.618 4.347 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N/c1ccc(OC)cc1 409234995 AJRIRTYJYJTYFY-FEBZWZLMSA-N 428.510 4.345 30 40 IIEB CCN(CC)CCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1 2573101 JMDHZEGTCLCAMJ-UHFFFAOYSA-N 444.329 4.021 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 2758326 QOVRARIBOSURTJ-YADARESESA-N 435.495 4.377 30 40 IIEB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1cccnc1 3222525 DYELYABCSNKXIC-UHFFFAOYSA-N 426.505 4.240 30 40 IIEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C#N)c1 3430745 BEFVZNZXSVSZBB-AWEZNQCLSA-N 438.427 4.156 30 40 IIEB C=CCN1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1nnc(CC)s1 8765860 VOWPFJLUSOKUAR-ZTZAJZNKSA-N 427.511 4.355 30 40 IIEB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSC1=N[C@H]2C=CC=C[C@@H]2N1 8781255 OQLDQWYNVUEHJE-NMGFGJDYSA-N 449.605 4.071 30 40 IIEB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)Nc1cccc(C#N)c1 9256018 NLYNHNNWAFGVGP-NSHDSACASA-N 429.299 4.490 30 40 IIEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 12418649 TVOFCDKTVDFFJJ-RMKNXTFCSA-N 436.874 4.472 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 13845571 SUEZWOJZVHFSQH-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1ccc(Br)cc1/C=N/N=C1\SCC(=O)N1Cc1ccc(F)cc1 33362433 IYDHCCHSUICSLE-VXKKWNRJSA-N 436.306 4.062 30 40 IIEB C[C@@H](Oc1ccccc1C#N)C(=O)OCc1cnn(Cc2ccc(Br)cc2)c1 78805966 VBLKQVAIGGAKOD-OAHLLOKOSA-N 440.297 4.076 30 40 IIEB CC(C)c1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101316666 TVXNXQDFMMGVSU-DGACYOFESA-N 442.606 4.044 30 40 IIEB O=C1/C(=N\c2ccccc2F)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 103675333 GSWHKDQZHPNTIO-FVDSYPCUSA-N 428.511 4.068 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cccc(C(F)(F)F)c3)o1)[C@H]1C=C[C@H]2C12CC2 408728768 TXJDRKOKHUGQQZ-CTBFMYRDSA-N 426.394 4.497 30 40 IIEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1 409196588 WMVGKMYKQWDPNY-YFHOEESVSA-N 436.265 4.044 30 40 IIEB CC(C)OC(=O)COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409403356 LEUNPNLAXKSEGN-UHFFFAOYSA-N 441.487 4.276 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(OC)c1 1531326351 GYKYBKKPRQEXRO-VTGBELTLSA-N 430.302 4.269 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCC3 2264458 BWSKEJVZLQMDDO-UHFFFAOYSA-N 441.578 4.262 30 40 IIEB CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O 3646465 WSZMEYIJIOZZFO-CQSZACIVSA-N 440.286 4.028 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CCCCC1 9588848 MSTXIXOGRYHECD-OAHLLOKOSA-N 428.558 4.402 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(F)ccc1C 35128652 BMPBWTQSSUTLNP-UHFFFAOYSA-N 442.516 4.230 30 40 IIEB Cc1cc(C)cc(NC(=O)N2CCCN(c3nc4cc5c(cc4cc3C#N)OCO5)CC2)c1 35292143 SXQUORJUGYABGL-UHFFFAOYSA-N 443.507 4.196 30 40 IIEB CCN(CC)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(OC)c1 35656375 KMOJPKSILXJXPE-RLYGRLLTSA-N 439.537 4.473 30 40 IIEB COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc34)CC2)c(OC)c1 38653269 MCDUOYVHHPTCAH-UHFFFAOYSA-N 430.508 4.287 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 102649711 PCCWTMSODDLWIS-RPUIFAKWSA-N 441.483 4.338 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 104195313 RDALEWICZBYWRB-LFVOPCPISA-N 433.335 4.285 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1 408813968 FLTARBQPNZCBAQ-NVNXTCNLSA-N 435.299 4.064 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCC 409068439 SQJYPQPAFRQPQG-WOJGMQOQSA-N 440.883 4.142 30 40 IIEB N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3c3ccccc3)cc2)c(F)c1 523536274 PFCDGUMQBMOMJP-JOCHJYFZSA-N 449.507 4.475 30 40 IIEB CC(C)OC(=O)COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531383562 LEUNPNLAXKSEGN-JVWAILMASA-N 441.487 4.276 30 40 IIEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1 6512878 DMUWZDLKVFURED-PJXFJRINSA-N 445.928 4.107 30 40 IIEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8817050 RKDIBWHGAVQJQY-HSZRJFAPSA-N 445.519 4.339 30 40 IIEB CCOC(=O)c1sc(N/N=C2\SC(=N)N=C2c2ccccc2)c(C(=O)OCC)c1C 9441618 QHHXEDGDJQQYSM-SIQIHLARSA-N 444.538 4.306 30 40 IIEB COc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(Cc2cccnc2)C4)cc1OC 12442667 OIIZIEJOYVOYRF-KSEXSDGBSA-N 444.487 4.376 30 40 IIEB C=CCn1c(SCc2ccc(Br)cc2F)nc2cc(C(=O)O)ccc2c1=O 13135957 YQRAVRPYKSGYFO-UHFFFAOYSA-N 449.301 4.475 30 40 IIEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 13895762 SYOIBEAPDXPZBW-XMHGGMMESA-N 439.876 4.452 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 19880548 RVBRCTZLHOTVHC-HOYKHHGWSA-N 431.488 4.340 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCC[C@@H](C)C2)C1=O 20611173 LDAULIJEXPLQTR-FCBDRWCKSA-N 439.508 4.266 30 40 IIEB biogenic C=CCn1c(Sc2ncc([N+](=O)[O-])c(NC3CC3)n2)nnc1-c1ccc(Cl)cc1 26698794 WZBCKVKKQYMJCH-UHFFFAOYSA-N 429.893 4.208 30 40 IIEB N#C[C@H](c1nc2ccccc2nc1NCc1ccccc1)S(=O)(=O)c1ccc(F)cc1 32828670 NKHFIHDAQIRZTA-OAQYLSRUSA-N 432.480 4.420 30 40 IIEB CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)CSc2ccccc2F)c1 40146460 DJKSEGKONGYUMD-GFMRDNFCSA-N 449.573 4.150 30 40 IIEB N#Cc1c(F)cccc1N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 58537610 XEZMESNKGUGDKD-UHFFFAOYSA-N 431.393 4.088 30 40 IIEB CCOC(=O)/C(C(N)=O)=C1/OC(C(C)(C)C)=C/C1=N/N=C(c1ccccc1)c1ccccc1 102781886 IKEYTIVXEFJEHA-FPWNRQGDSA-N 445.519 4.143 30 40 IIEB COc1ccc(/C=C/C(=O)c2cccs2)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586933 ZVFFNNSUFXLUOW-QOEWUMFVSA-N 446.572 4.434 30 40 IIEB biogenic C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408794566 IYJRNBBMHLNJQV-HXUWFJFHSA-N 449.890 4.102 30 40 IIEB C=CCOc1cc(Br)c(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1OC 408853912 ZRSINFLJPCQWRX-XXUJCTABSA-N 425.348 4.335 30 40 IIEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409293500 KMSIZGKEVMDXFF-QGZVFWFLSA-N 433.508 4.267 30 40 IIEB FC(F)(F)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 8856889 XOHAJDMDHIBEGQ-MFKUBSTISA-N 433.482 4.317 30 40 IIEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)c1 20196225 NCRVNDFPIRUBKW-JVWAILMASA-N 435.524 4.412 30 40 IIEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 100822373 CROXSUJZMYJLQH-ROMGYVFFSA-N 448.500 4.161 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O 409324832 VUMWVQOJXZFALH-LLVKDONJSA-N 445.273 4.169 30 40 IIEB N/C(Cc1cccc2ccccc12)=N\OC(=O)c1ccc(I)cc1 9397081 WOUWXOGTAQAIHD-UHFFFAOYSA-N 430.245 4.116 30 40 IIEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1[N+](=O)[O-] 16692993 UFFGDLPHPASWKF-LLVKDONJSA-N 444.538 4.178 30 40 IIEB O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 19818293 JUQUSAUEQPLYHF-YZSQISJMSA-N 444.491 4.359 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 20133703 CWAYJLSAQWPHIG-QHCPKHFHSA-N 448.519 4.362 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702934 WHCZHAGECCZYIS-JOCHJYFZSA-N 439.508 4.184 30 40 IIEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)O)c2)C2=C1CC(C)(C)CC2=O 409067445 DCXIABFCVQINBZ-UHFFFAOYSA-N 437.536 4.465 30 40 IIEB O=C(O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409288828 CDYAUAWEHOOHHC-UHFFFAOYSA-N 439.899 4.443 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OC(C)=O 1531310141 LFSJQAPYAVILCY-ZXCVBSDHSA-N 442.313 4.480 30 40 IIEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)c1OC 1898498 WYNUHYUWRGLGPP-MTJSOVHGSA-N 447.399 4.447 30 40 IIEB C=CCn1c(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nnc1-c1ccoc1C 3427643 PSARZSNGDHVTLH-UHFFFAOYSA-N 441.538 4.134 30 40 IIEB CC[C@@H](C)c1ccc(OCCCOc2c(/C=N/NC(=S)NC)cccc2OC)cc1 4590012 LIDJSCRZFDSQTR-GZPJKGAFSA-N 429.586 4.484 30 40 IIEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)cc1 8818479 NNCUNISZKWEVBP-ZMOGYAJESA-N 447.545 4.252 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 9358093 RNFMTJUCDQJWBY-JOCHJYFZSA-N 433.460 4.471 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)ccc2O1 9470700 MEIBXAOHPRSCOO-OSPHWJPCSA-N 440.499 4.226 30 40 IIEB COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)cc1 24776057 NZQQOOMKVKRELS-UHFFFAOYSA-N 446.532 4.420 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)cc1 102706732 PKLFLZPVQLMHBY-WOOAAIBNSA-N 435.867 4.155 30 40 IIEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C 102800348 XRMDILVXSWSIAK-IBOXJLQUSA-N 441.490 4.356 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O 408809279 GSYKCOBHNNDYNL-XSFVSMFZSA-N 444.874 4.480 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OCC)c1OCC 409019611 ZXLOCVLFLDVQJA-QFGUUYLXSA-N 433.526 4.200 30 40 IIEB COC(=O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl 409033439 LIDCPKMHKOXUCD-WVHIBCRRSA-N 445.118 4.259 30 40 IIEB CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)cc3)c(=O)c2C#N)cc1 409206821 LSCXHSUXKVSAPY-GDNBJRDFSA-N 428.492 4.127 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1C)OCO2 1531234369 XCTIZBAIHHXYMQ-LSHDLFTRSA-N 428.286 4.031 30 40 IIEB C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)C)cc2)c2cc(Br)ccc21 783829 YQJRPMXGIYDKBY-JOCHJYFZSA-N 426.310 4.013 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc12 816150 MJDRNAFGILWDRT-UPNLOYSTSA-N 433.504 4.016 30 40 IIEB O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc(Br)c1)c1cccs1 934477 CXOIVPUIRGLDEC-ZDUSSCGKSA-N 448.323 4.145 30 40 IIEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 2193814 IUBMFWMVMFZJSO-UVHMKAGCSA-N 441.882 4.350 30 40 IIEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 2622555 YSQOMSKJWRUKJP-MZNJEOGPSA-N 434.565 4.152 30 40 IIEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SCC)nc(=O)c32)cc1 4194188 FVHCKCJAYWMBTR-KRWDZBQOSA-N 425.554 4.481 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 9009086 ZHNUPOQXQZZYCB-OAQYLSRUSA-N 442.943 4.267 30 40 IIEB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cccnc1 9469154 VHHLMFGQWYJYIS-UHFFFAOYSA-N 426.505 4.240 30 40 IIEB COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)c1 12418624 XTLDIQPJNZYMLU-JXMROGBWSA-N 448.910 4.341 30 40 IIEB COC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O 12558339 RXZBOYGSYQHQAU-XDHOZWIPSA-N 425.282 4.447 30 40 IIEB COc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc(OC)c1O 15015663 GKBIRLAJPYYZKL-DHDCSXOGSA-N 435.299 4.064 30 40 IIEB N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 15030145 XSGTZNTYOQIMCH-UHFFFAOYSA-N 431.945 4.223 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ncc([N+](=O)[O-])s2)cc1 16700102 RLJLNNGUDDSCCY-OAHLLOKOSA-N 427.463 4.204 30 40 IIEB COc1ccccc1/C(O)=N/C1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccc(F)cc2)N1 16973636 ADYSMSJEADHUSK-OAQYLSRUSA-N 441.466 4.467 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2c(C)cccc2C)S1(=O)=O 20085753 DCVUCLQPQIJAHJ-UHFFFAOYSA-N 442.537 4.026 30 40 IIEB N#Cc1c(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)sc2c1CCCC2 20494253 BGWUSHXDMKBGPN-UHFFFAOYSA-N 437.477 4.038 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)c1cc(C)n(C(C)C)c1C 32777094 ITCATPGJLUFZBU-UHFFFAOYSA-N 429.634 4.467 30 40 IIEB Cc1nc(COc2ccccc2C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)no1 32907005 QWXUPLVKCMENCF-UHFFFAOYSA-N 431.477 4.128 30 40 IIEB COc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1OC 32984489 VOLYRRODQHFHPE-UHFFFAOYSA-N 439.464 4.493 30 40 IIEB CN1c2ccccc2/C(=N\CCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O 139869697 MWEFWMXNBIQQNK-XTQSDGFTSA-N 434.945 4.351 30 40 IIEB in-vitro C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1ccccc1O 408599928 OVJIXCWVCCPTKR-UHFFFAOYSA-N 432.452 4.169 30 40 IIEB COC(=O)Cn1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c2ccccc21 408785396 ZBXQMUGNFDHWCS-NVMNQCDNSA-N 425.897 4.359 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1 16035763 UELGLWUKGBYSOC-WUXMJOGZSA-N 439.480 4.223 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 16736598 OZECRDNYZCGXRH-JOPVOSQUSA-N 434.536 4.015 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015622 OBHVHFZVSUWLEX-VWLOTQADSA-N 439.559 4.007 30 40 IIEB C=CCc1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc(OC)c1OCC(=O)O 59249887 PIDQAEWABAWDAR-UNOMPAQXSA-N 438.505 4.087 30 40 IIEB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 89662133 NLFRZRXEHVELJU-WOJBJXKFSA-N 437.544 4.362 30 40 IIEB NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(O)=N/C3=N\c3cccc(F)c3)o2)cc1 95473066 PQWDSHJEHCQWNJ-WOJGMQOQSA-N 443.481 4.465 30 40 IIEB CC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 103029186 PUZCPBKGDJIDRS-AXUOHLPSSA-N 432.549 4.306 30 40 IIEB CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408896094 JLLAGOQGDQLPKH-UHFFFAOYSA-N 425.525 4.154 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 409283696 SMZSXDDNKUXHCR-UHFFFAOYSA-N 434.297 4.082 30 40 IIEB CC1(C)OB(c2cc(NC(=O)c3cncc(C(F)(F)F)c3)ccc2Cl)OC1(C)C 575330411 XDKBTUNMHAUPNI-UHFFFAOYSA-N 426.631 4.305 30 40 IIEB CCOC(=O)[C@](NC(=O)CC(C)C)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 3671824 XWWUVRJPKBGJEJ-IBGZPJMESA-N 445.507 4.285 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c1 9047813 RAQIAMXOGHGJFP-XKZIYDEJSA-N 438.457 4.088 30 40 IIEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O 9261100 GGTWFXROWRIUCD-RVZJCZPVSA-N 436.489 4.125 30 40 IIEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(CCCC1=O)N2 12349149 QXYQSJNQOOKOHD-HSZRJFAPSA-N 429.476 4.209 30 40 IIEB Oc1c(Br)cc(Br)cc1/C=N/Nc1nncc(-c2ccccc2)n1 15015561 VUXVFCLDHKXPST-UFWORHAWSA-N 449.106 4.215 30 40 IIEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2ccccc2c1 17138890 WXCHUKXETRROMH-NTCAYCPXSA-N 430.489 4.239 30 40 IIEB N#Cc1ccc2ncc(S(=O)(=O)c3ccc(F)c(Cl)c3)c(N3CCSCC3)c2c1 71775262 JNJBKAFCWQJGRS-UHFFFAOYSA-N 447.944 4.285 30 40 IIEB O=C(Nc1ccc(NC(=O)[C@](F)(Cl)C(F)(F)F)cc1)[C@](F)(Cl)C(F)(F)F 102061818 WZVREIUIWNWSLU-NXEZZACHSA-N 433.082 4.497 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(CCc4c[nH]c5ccccc45)CC3=O)n2)cc1 218414246 WKZREFCSTBYOQT-UHFFFAOYSA-N 430.533 4.055 30 40 IIEB CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccccc1C#N 408630484 AFQJTOWKGWYKIB-JAIQZWGSSA-N 437.477 4.445 30 40 IIEB COc1ccc(C)cc1/N=C/c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1 408784287 ANHMQTSWLCTSMT-WYMPLXKRSA-N 425.872 4.256 30 40 IIEB COCCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccccc1 409100674 RJSUALUIGDCJLA-FWSLEZFUSA-N 437.565 4.164 30 40 IIEB C#CCOc1ccc(Cl)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409111679 BWMTYVPDRXNGNU-HXUWFJFHSA-N 437.879 4.418 30 40 IIEB Cc1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2255099 TVVXMTSIRSQGPD-OCSSWDANSA-N 448.530 4.330 30 40 IIEB CCOc1ccc2nc3c(cc2c1)CN(C[C@H]1CCCO1)/C(=N\C[C@@H]1CCCO1)S3 4858462 MCOSBFAMNGORSC-DHDMKROQSA-N 427.570 4.255 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C 9045651 YFQDVSQUQHVMFZ-QHCPKHFHSA-N 428.488 4.486 30 40 IIEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1 9850037 OAQRJWRDMCSANH-YZNZPZSRSA-N 431.901 4.018 30 40 IIEB Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 13569907 ZMBBJEACTPDORP-HSZRJFAPSA-N 436.552 4.312 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)cc1 17921006 DLGOBMXAUMZCRT-GJULWVSJSA-N 437.536 4.094 30 40 IIEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C 102931040 DMVJBWRTAOUNIO-SELCWUDQSA-N 435.461 4.294 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)=O 409322668 LFSJQAPYAVILCY-CYBMUJFWSA-N 442.313 4.480 30 40 IIEB CCOc1ccc2nc(SCC(=O)NCCc3c[nH]c4ccccc34)c(C#N)cc2c1 1354883 OKGHAAKPSZSKAA-UHFFFAOYSA-N 430.533 4.437 30 40 IIEB COc1ccccc1/C=N/n1c(N)c(C(=O)NC2CCCCC2)c2nc3ccccc3nc21 8687217 SWVVRYGJCVMRRQ-JFLMPSFJSA-N 442.523 4.120 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 9312187 XGCUODBJFDHEIA-QRQCRPRQSA-N 430.460 4.085 30 40 IIEB CCOC(=O)C1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1ccsc1 15218262 BKNZPYRKYYROCM-GOSISDBHSA-N 439.493 4.001 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1C 17145501 LPHNHNIFBSAWJV-QFIPXVFZSA-N 438.524 4.184 30 40 IIEB biogenic CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32634722 YUSMIIOTSHDMMQ-YZSZHRGGSA-N 435.398 4.031 30 40 IIEB CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 32778485 JXHQCRNPEXUAFF-WJOKGBTCSA-N 441.553 4.015 30 40 IIEB CCCCc1nc(N2CCN(CC(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 95479581 CLTOTTVDBQYGHE-UHFFFAOYSA-N 446.595 4.152 30 40 IIEB CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1O 95617983 HVUMOYIDDBPOLL-JSRBNTPPSA-N 430.626 4.273 30 40 IIEB endogenous,in-man O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069891 JQTKQDOGNHXBPQ-FPUHYBSFSA-N 442.309 4.050 30 40 IIEB C=CCN(C(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)c1nc(-c2ccccc2)cs1 103137809 KUFGJCUSXFLFGB-QZTJIDSGSA-N 438.549 4.268 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2)o1 408751943 DXWVBGBJMWBCKU-LXJANLPBSA-N 437.293 4.096 30 40 IIEB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCc1ccccc1C#N 1097383 IGIITLMEDXQGFC-ZDLGFXPLSA-N 441.940 4.219 30 40 IIEB COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(C)c(C)c2)=C(C(C)=O)S3)cc1 9737594 GGRDNOWHFNGCLB-UHFFFAOYSA-N 434.521 4.119 30 40 IIEB CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@@H](Sc1ccccc1)/C2=N\OC(C)=O 9943187 YUIDIOPDAPTYIF-PJWCADQQSA-N 446.550 4.258 30 40 IIEB CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 12346800 CHBDDRGXJYVQRI-NRFANRHFSA-N 428.536 4.432 30 40 IIEB COc1ccc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1 12409850 IDYKAKIUZQXTDA-ZSEKCTLFSA-N 436.443 4.205 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cccc(C)c2C)S1(=O)=O 20085795 FDKNPPYGRDNOPB-UHFFFAOYSA-N 442.537 4.026 30 40 IIEB C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c12 28477896 AGWMEMATRROWAD-UHFFFAOYSA-N 445.928 4.495 30 40 IIEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(C(=O)O)cc2)c1 44859038 JWBUTMYMYVNTOQ-QFIPXVFZSA-N 442.475 4.164 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)ccc2O1 102640236 GJDDXZCCCHVVJH-PMLJWHLSSA-N 433.435 4.364 30 40 IIEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409096475 JVIFSYVTLWGJNV-DEDYPNTBSA-N 438.505 4.243 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 1464666 MYUDHYRLTJGRIV-QGZVFWFLSA-N 441.896 4.291 30 40 IIEB CC1(C)C(Br)=C(Br)C(=O)C1(Br)Br 2148973 NNBHWEPFYRYVMH-UHFFFAOYSA-N 425.740 4.083 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(C)c(C)cc3C)ccc21 9166951 UPOGUNFOOMUSIW-UHFFFAOYSA-N 428.554 4.350 30 40 IIEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1ccc(C(F)(F)F)cc1 13136049 UJCUDGOCMLAHJK-UHFFFAOYSA-N 439.459 4.209 30 40 IIEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1cc(-c2ccccc2)n[nH]1 13286508 BAIPKSPCOPSPQJ-OOAXWGSJSA-N 427.493 4.391 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccc(C)c1 14082165 PIFIKNCCAAFPTG-UHFFFAOYSA-N 436.537 4.347 30 40 IIEB COc1ccccc1N1C(=O)/C(=N/Nc2ccccc2)C(=O)N(c2ccc(C)cc2)C1=S 16973683 AWCHIQNFYBWLTI-YYADALCUSA-N 444.516 4.136 30 40 IIEB CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20265453 GARGHYXYNIRVBG-QFIPXVFZSA-N 440.540 4.379 30 40 IIEB O=C(C[C@@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 21224405 ILDAOVZGKUERJP-ZDUSSCGKSA-N 431.823 4.068 30 40 IIEB COc1ccc(/C(C)=N\Nc2nc(SCC(=O)C3C4CC5CC(C4)CC3C5)n[nH]2)cc1 35669694 CWARRVCKERBTAT-MXAYSNPKSA-N 439.585 4.383 30 40 IIEB C/C(=N\OCc1nc2c3c(C)c(C)n(Cc4ccncc4)c3ncn2n1)c1ccccc1 95101286 AHDZDLIOKBNXAR-STBIYBPSSA-N 425.496 4.080 30 40 IIEB C=CC(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681798 GEEMGMOJBUUPBY-YFKPBYRVSA-N 448.175 4.205 30 40 IIEB C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 408819016 ZMYNMFWXZXIZLR-NTEUORMPSA-N 449.677 4.325 30 40 IIEB N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)cc1 409019355 RELRJCVHINUNLP-NDENLUEZSA-N 429.457 4.493 30 40 IIEB O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O 409034802 OEKBDMPGKKGYKI-UHFFFAOYSA-N 436.291 4.197 30 40 IIEB COCC/N=C(\S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1cc(C)cc(C)c1 8684457 ZEMQTQURVVUXAR-NRFANRHFSA-N 444.597 4.231 30 40 IIEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O 9464754 KBDLAHYXLYWDJL-ZDUSSCGKSA-N 430.847 4.393 30 40 IIEB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(F)(F)F)c(/N=C/N(C)C)c1 12531180 GTEMGRXJQSBXTQ-OEAKJJBVSA-N 429.464 4.064 30 40 IIEB CC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)C(F)(F)F 12617589 MHTMPJITORWUAT-WOJGMQOQSA-N 442.393 4.414 30 40 IIEB C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCC3 12815521 DJPOYBSYUWJYLP-UHFFFAOYSA-N 425.579 4.029 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O 19015572 UVDDGNQLUWPYPW-QHCPKHFHSA-N 443.522 4.217 30 40 IIEB COc1ccc(CN/N=C/c2cc(Br)c(OC(C)C)c(OC)c2)cc1OC 20196453 ZZWDRJSOMJXMMM-FSJBWODESA-N 437.334 4.386 30 40 IIEB O=C1N/C(=N\C2CCCC2)S/C1=C\c1cn(Cc2ccccc2)nc1-c1cccnc1 21334224 URKRCGOJAXQYCV-BKUYFWCQSA-N 429.549 4.496 30 40 IIEB COc1ccc(OCCN2CCN(C(=O)c3ccccc3-c3ccccc3C#N)CC2)cc1 23907709 SMXZZTFTLUJSOC-UHFFFAOYSA-N 441.531 4.071 30 40 IIEB C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 58604201 JLEYRGZBUNFHTM-UHFFFAOYSA-N 444.553 4.077 30 40 IIEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 101621134 VRHGLNSKBPESKK-MOBKVPTQSA-N 442.427 4.424 30 40 IIEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)C(=O)c4ccccc43)c2C#N)C1 408580090 ABBHOXSHGUYYNQ-CQSZACIVSA-N 435.549 4.329 30 40 IIEB CCCOc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 408600795 GEWLFLUACHQCSH-NCELDCMTSA-N 437.592 4.111 30 40 IIEB CC/N=C1\S/C(=C\c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)C(=O)N1CC 409186465 CIPJYHTUZNCRLM-CRPWPPNLSA-N 440.521 4.285 30 40 IIEB Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1 643463 FRGUEUUPSPZTPD-UHFFFAOYSA-N 427.533 4.463 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)cc1 2788505 VXXPITOKIIXKOI-AOMKIAJQSA-N 439.533 4.005 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](CC)C(=O)Nc1cc(C)on1 12889959 IVACBAPXSTTXCR-KRWDZBQOSA-N 427.530 4.157 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCCC[C@@H]3Cc3ccccc3)nc12 58158684 RJYLTRIXKLETPP-HXUWFJFHSA-N 445.592 4.421 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)cc1OC 58884100 INGWJUSLVSNUSI-STZFKDTASA-N 433.504 4.441 30 40 IIEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(OC)c3)C(=O)N2C)cc1 100260538 WJDKDXIXSNZNKY-VCFFLEAFSA-N 432.885 4.075 30 40 IIEB CCCCCCCCCCCCN(CCOCCOCCO)C(=O)CCCC(=O)O 100924198 IDLIVKAZBWZIBK-UHFFFAOYSA-N 431.614 4.016 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1 102731546 BRKGPWYMPFRAMF-YDJIHCHBSA-N 429.900 4.115 30 40 IIEB C=CCN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1 224372543 ISGKSUXOEMXZQE-UHFFFAOYSA-N 431.517 4.386 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccccc1 408718882 RYUUGZIFECIEHF-QKZHVCMVSA-N 430.504 4.195 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 409409481 VNUPQZDHYFMSNW-BSWISCRUSA-N 429.907 4.484 30 40 IIEB Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4cccc(C)c4)CC3)o2)cc1 21799545 YFMZOSZXVPECFD-ZHACJKMWSA-N 442.519 4.061 30 40 IIEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1 101014837 OVNRZUKJOULDHU-CLEQQJOVSA-N 437.583 4.073 30 40 IIEB COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCC(=O)Nc1ccc(C)cc1 408593563 BOTMTMVINAIJFU-JFLMPSFJSA-N 429.476 4.444 30 40 IIEB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c(C)c1 409371422 CJEHWQCNZUCIFY-UNOMPAQXSA-N 435.505 4.189 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-] 1531282119 KGEDCOJLYZNXRH-KIHMUJGBSA-N 429.274 4.463 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 1019485 VHFFXISNWBRURH-QFIPXVFZSA-N 433.460 4.384 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccnc3)ccc2O1 9312523 GBCISDBAPNFHID-HJPURHCSSA-N 426.472 4.184 30 40 IIEB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C2=C(CCCC2=O)Nc2nc(C(F)(F)F)nn21 12820582 QBDJHCJPDIIMLP-GOSISDBHSA-N 428.418 4.121 30 40 IIEB Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)nc2n1 13128774 OTEITPBANDDWRJ-ZDUSSCGKSA-N 426.571 4.063 30 40 IIEB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)s1)C1CC1 14244228 UFNQTLAQJJOAHH-JTQLQIEISA-N 435.962 4.088 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1 19938534 MFPJJOWAZYAEKR-JOCHJYFZSA-N 440.540 4.297 30 40 IIEB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c1 57487469 NKLSQYSMAAERFQ-UHFFFAOYSA-N 432.530 4.358 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 101288036 PILJPTYWYSDKLE-WOOAAIBNSA-N 436.464 4.473 30 40 IIEB CCc1cccc(CC)c1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101317054 WPHLRTJATSKALP-PONTWAKMSA-N 448.654 4.383 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 102883298 VGZWDMMTAISYOE-WOOAAIBNSA-N 444.325 4.216 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102925748 QKHUAFRWFQPFAR-GROYHEBESA-N 426.519 4.456 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 224473424 SABNRMOPOAHVCC-UHFFFAOYSA-N 434.561 4.302 30 40 IIEB C=CCN(Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1)S(=O)(=O)c1ccc(C)cc1 260566912 ZNEIWWKMTIVWIA-SSPYTLHUSA-N 438.593 4.290 30 40 IIEB C#CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1 408633031 VBQUCVVTZQTOGW-WQRHYEAKSA-N 441.896 4.364 30 40 IIEB C=CCN1C(=O)/C(=C\c2cccc(Br)c2)C(=O)N(c2ccccc2)C1=S 408730113 NNKARQRRUZOCQO-GHRIWEEISA-N 427.323 4.179 30 40 IIEB N#CCOc1ccc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1Br 408795146 BNJDZBNEAFKBIR-UHFFFAOYSA-N 433.282 4.254 30 40 IIEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1Cl 409192772 AVPHFNYRPYCLNX-XFFZJAGNSA-N 434.883 4.001 30 40 IIEB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 2373365 LZMBIQAMMRLVAY-MZJWZYIUSA-N 430.487 4.251 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1 3462540 MDMRACBRNSUTMB-UHFFFAOYSA-N 449.532 4.279 30 40 IIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccs2)nc1C 6144038 NGRYVQOXIUMHCU-HNNXBMFYSA-N 440.502 4.083 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1OC 6282472 JUBGQCAQJMWQES-QFIPXVFZSA-N 431.444 4.192 30 40 IIEB C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)cc4)c(C)s3)cc2C1=O 12993315 YEVFRPPOFLNHEN-UHFFFAOYSA-N 433.489 4.161 30 40 IIEB Cc1c(C#N)c(NC(=O)CNc2ccc(Br)cc2)n(Cc2ccco2)c1C 18708548 SPIITSMAVXMNPF-UHFFFAOYSA-N 427.302 4.431 30 40 IIEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Br)c1OC 33598601 HKJBAAYMQUEISK-FBHDLOMBSA-N 441.709 4.499 30 40 IIEB CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1Cl 59535967 PIKLBBKYSYNDNE-ZVBGSRNCSA-N 442.766 4.247 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 100367522 LBAJQQNSBUZYPU-FMERULNZSA-N 428.517 4.132 30 40 IIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)o1 408959533 APBHLEHJEHMOBH-OYKKKHCWSA-N 434.473 4.419 30 40 IIEB C=CCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1 8623028 UBMXDFTWYWBZAF-BDTNDASRSA-N 448.615 4.105 30 40 IIEB biogenic,in-vitro C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCCC2)C1 19015742 ZYZXCOBGLRJLQG-MHZLTWQESA-N 431.580 4.392 30 40 IIEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)NCc2ccc(C)cc2)=N1 57401654 UTIMKBWJNHEIGG-UHFFFAOYSA-N 442.972 4.248 30 40 IIEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)[C@H]2CCCO2)CC1 72345231 AIZUSAOAOFECHP-RUZDIDTESA-N 446.591 4.295 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1cccc(F)c1 100951269 IFNALJUZBPOANW-QGZVFWFLSA-N 429.517 4.362 30 40 IIEB OCCOc1ccc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccccn12 408719509 MXDNJBYCXDEEPQ-LPYMAVHISA-N 426.270 4.479 30 40 IIEB C#CCOc1c(Br)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OCC 408931722 PJPTYCXDFRNWBK-OFOOKQEASA-N 437.359 4.172 30 40 IIEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccc(F)cc2)NC1=O 409106804 PGIPSEFKYIELBU-NDENLUEZSA-N 427.501 4.335 30 40 IIEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccccc1C(F)(F)F 409409009 SNPOFFAJTKRXPP-HZVDNRATSA-N 427.426 4.254 30 40 IIEB Cc1cc2c(cc1/C=N\n1c(C(C)(C)C)nc3ccc(Br)cc3c1=O)OCO2 1531180170 IHJGTYPNQGRVPC-RMORIDSASA-N 442.313 4.376 30 40 IIEB CCc1nc2c(c3nc(C#N)c(C#N)nc3n2CCc2ccccc2)c2nc3ccccc3n12 943966 INKHRFIQJIXVFA-UHFFFAOYSA-N 442.486 4.329 30 40 IIEB N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CCC(C(N)=O)CC1 2439947 FPOAWAGCWLJQDU-UHFFFAOYSA-N 436.899 4.147 30 40 IIEB CCCCOc1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 2630352 IXRBKVIAZCUAMY-FDCKDHBTSA-N 431.439 4.268 30 40 IIEB C=CCc1ccc(OCCn2c([C@H]3CC(=O)N(CC=C)C3)nc3ccccc32)c(OC)c1 6136400 CPVOCRSANFGKQY-FQEVSTJZSA-N 431.536 4.354 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@H](C)C(=O)Nc1nccs1 9263180 QUEDEFNAGZCLCO-OAHLLOKOSA-N 429.571 4.236 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1Cl 13127306 ORNDBZDPUWSXEW-HXUWFJFHSA-N 446.906 4.018 30 40 IIEB N#Cc1cccc(CN2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)c1 15707259 YRBQNQLYPFHTMH-FQEVSTJZSA-N 434.862 4.423 30 40 IIEB biogenic,in-vitro C=C(C)Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccncc1 16788642 BPCZLWZFUHOUEM-UHFFFAOYSA-N 444.358 4.410 30 40 IIEB C=CCN1CCN(C(=O)CC2CCCC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015618 SZTNEGIXUZHGGL-XMMPIXPASA-N 431.580 4.344 30 40 IIEB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1F 59523050 CGMSAUYCMIUHQR-JLXMYUAZSA-N 434.493 4.132 30 40 IIEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2)cc1 102799780 DPYWFBRBVMPKRR-HOGKFDNTSA-N 427.456 4.490 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 102804175 AJXDRFLUFAPINL-NHFXJNLRSA-N 445.387 4.264 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN[C@H]1CCCC[C@@H]1Cc1ccco1 105366646 GXZYBCLGOGIELF-YQQHWUCJSA-N 427.585 4.498 30 40 IIEB biogenic COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 1012315 NMNPDQAGTUKZRB-XQGMVTDFSA-N 446.912 4.378 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1cccc(Br)c1 2463575 UNKXAEHZOKSKFE-ZBFHGGJFSA-N 435.343 4.217 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1ccncc1 3385899 KRZBAEKHIANAEU-IBGZPJMESA-N 437.569 4.098 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)ccc1O 6016476 YBMYGDBKZPALNV-LJQANCHMSA-N 436.489 4.339 30 40 IIEB C=CCN(C(=O)/C(=C/c1ccccc1)n1nnnc1C)c1nc(-c2ccccc2)cs1 9126420 PJFIIXLMHLKVOP-QNGOZBTKSA-N 428.521 4.322 30 40 IIEB Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 9186345 FTSVNUNWBPMJOJ-NSKAYECMSA-N 431.887 4.284 30 40 IIEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccc5)c4ncn3n2)cc1 9410051 RJPQWYAJMMWFOX-UVHMKAGCSA-N 440.507 4.303 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(C(=O)O)cc2)NC1=O 18254817 BZUOMPICVBATEB-STZFKDTASA-N 428.469 4.442 30 40 IIEB C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@H]1CCS(=O)(=O)C1 25207591 VGXCHVYKRGPMMU-INIZCTEOSA-N 446.623 4.090 30 40 IIEB CC1=C[C@@H](CNC(=O)c2ccco2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30882057 UWXZETSCHBCCNF-VABKMULXSA-N 433.552 4.442 30 40 IIEB biogenic,in-vitro CCCn1ncc2c(C(=O)Nc3c(C#N)cnn3-c3ccc(OC)cc3)cc(C3CC3)nc21 36616334 ONJDNPMGQRMHIV-UHFFFAOYSA-N 441.495 4.037 30 40 IIEB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O 48987118 FLPXOMIVLQHAMB-UHFFFAOYSA-N 425.492 4.175 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 220718641 WBOYDWFSJKYHAU-IBGZPJMESA-N 436.961 4.397 30 40 IIEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)O)C1=O 409147723 VQNKCUANCZCION-SRZZPIQSSA-N 444.468 4.411 30 40 IIEB CC(C)Oc1ccc(NC(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2=O)cc1C#N 1660060250 FMMRTAHIDVUQFY-GOSISDBHSA-N 426.904 4.316 30 40 IIEB CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 816075 DYVOCACGXDLVQB-FQEVSTJZSA-N 429.358 4.430 30 40 IIEB Cc1ccc(C)c2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc12 1354319 NXAYIYJZVTZTCJ-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccc(N(C)C)cc4)nn32)cc1OC 9602012 ALUOWJMPLZKYDO-QHCPKHFHSA-N 445.523 4.050 30 40 IIEB C#CCn1/c(=N\C(=O)CCCSc2ccc(F)cc2)sc2cc3c(cc21)OCO3 11665728 WTPCVHFKZHQTFX-XTQSDGFTSA-N 428.510 4.204 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)NC(=O)Nc2ccc(C)cc2C)nc2ccccc2c1=O 12931641 NFWLZWDCRVNFTN-INIZCTEOSA-N 436.537 4.028 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 15920389 UZECQUZMELYXEC-QHCPKHFHSA-N 446.588 4.281 30 40 IIEB C=CCN(C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)c1nc2c(s1)CCCC2 17365510 KPLQIHNGOGNNNP-UHFFFAOYSA-N 440.956 4.362 30 40 IIEB C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607225 MGFAGDPTZDIANL-UHFFFAOYSA-N 448.972 4.085 30 40 IIEB CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102530161 HUDZTDKWOVFRBH-XGALWYBDSA-N 440.927 4.007 30 40 IIEB Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)cc3Cl)C2=O)c1 408537714 WSPPFZZBXCESJD-ZDUSSCGKSA-N 434.677 4.012 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C3CC3)s2)c1 3550927 WDEYSNCBVGXOOD-UHFFFAOYSA-N 440.550 4.049 30 40 IIEB CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC#N 3769168 HTESHGYAVOKDPS-XSFVSMFZSA-N 439.562 4.459 30 40 IIEB CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)cc2)CC1 4120604 SCPATBSFBKCIIF-OEAKJJBVSA-N 430.892 4.153 30 40 IIEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC3CC(C)(C)NC(C)(C)C3)c(C)c12 8878173 IPSYYNIGRHKMRY-UHFFFAOYSA-N 440.584 4.333 30 40 IIEB biogenic COc1cc(/C=C2\Oc3c(ccc4c3CN(Cc3ccco3)CO4)C2=O)cc(OC)c1OC 13691451 HCGBQHREGGLYLW-UKWGHVSLSA-N 449.459 4.274 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccncc2)cc1F 13693367 TYXWZZTVHQUTTF-GOSISDBHSA-N 439.468 4.086 30 40 IIEB O=C1N[C@H](c2ccc(Br)cc2)C(C(=O)c2ccc(Br)cc2)=C1O 18125827 LBFUGDLQASROAT-CQSZACIVSA-N 437.087 4.078 30 40 IIEB Cc1cc(OCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)ccc1C(C)C 31797002 GMCOJXDDTGGKCW-UHFFFAOYSA-N 449.530 4.025 30 40 IIEB COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc2cc1OC 35288748 LWZSZXCWSDNPOS-UHFFFAOYSA-N 448.548 4.455 30 40 IIEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(N(C)C)cc1 101231631 NJMLQGAAKDAVGP-LFVOPCPISA-N 441.325 4.123 30 40 IIEB C=CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(C)cc2)s1 101325217 ANSSWJRJROQRKR-IBOXJLQUSA-N 439.518 4.344 30 40 IIEB NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc(/N=N\c3ccccc3)cc2)C1=O 101932072 NSZSRHRXAHRMLC-ZMUKICLESA-N 427.493 4.360 30 40 IIEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2cnn(C)c2)CC1 257255440 KHMCXTIRWIBZHH-UHFFFAOYSA-N 446.570 4.353 30 40 IIEB C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 408702235 LXGBHQRIZSXJMN-UHFFFAOYSA-N 434.945 4.332 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC 1531285273 NLQCJFCYXZIUPT-YDZHTSKRSA-N 444.329 4.401 30 40 IIEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 849346 VAWOQUKJBTZTGF-COPMAWBXSA-N 427.526 4.074 30 40 IIEB CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)O)C2=C1CCCC2=O 8461841 DDKNKJAHYASVRP-UHFFFAOYSA-N 429.900 4.237 30 40 IIEB CC1(C)Cc2c(sc(NC(=O)CO/N=C/c3ccccc3Cl)c2C#N)C(C)(C)N1 8952568 DDJFNBLGKODENL-BHGWPJFGSA-N 430.961 4.422 30 40 IIEB C/C(=N/OCc1nc2c3c(C)c(C)n(Cc4ccncc4)c3ncn2n1)c1ccccc1 9061096 AHDZDLIOKBNXAR-RHANQZHGSA-N 425.496 4.080 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 9373843 RNFMTJUCDQJWBY-QFIPXVFZSA-N 433.460 4.471 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)s1 9510424 VOTIRMDOGKNBQM-OAHLLOKOSA-N 427.482 4.182 30 40 IIEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccco3)[C@H]2c2ccccc2)nc1C 16741877 DZMOOZZXYCKMSJ-GNISGLHKSA-N 434.473 4.430 30 40 IIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc4c(cc3Br)OCO4)C2=O)s1 35151411 LPEZIKLDSYCBKC-AZWDPMEJSA-N 438.328 4.010 30 40 IIEB N#Cc1c(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)sc2c1CCCC2 95470928 FTGHLSVCTPELQP-UHFFFAOYSA-N 448.416 4.269 30 40 IIEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102875019 FEHYXQXNKJCZIQ-HOGKFDNTSA-N 428.444 4.259 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 102896930 TVIBJXIREGQVQO-MOBKVPTQSA-N 448.475 4.407 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408728763 TUVNQMWLMWXQFY-BMBSNXPDSA-N 425.828 4.039 30 40 IIEB O=[N+]([O-])c1cc2c(cc1/C=N/Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)OCO2 408729376 BECXGCSGRQFCTB-LTGYVZTRSA-N 425.216 4.345 30 40 IIEB C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 408875592 KMAPLANNKFSDAM-UHFFFAOYSA-N 438.508 4.447 30 40 IIEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC 408983298 LGGFSGGUEWOGPI-BOPFTXTBSA-N 440.883 4.278 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)cc1OC 408986435 CIDYWOCBIFGEGK-NDENLUEZSA-N 440.521 4.146 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C)c1C 409350723 SIDWZGYRTQKYCQ-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB O=C(ON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1Cl 1383944 KWDNGROGCBYZRR-UJKMTWAASA-N 429.859 4.304 30 40 IIEB CCOc1ccccc1/N=C1\NC(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S1 2299707 GUENVXIKSKJLKQ-NXVVXOECSA-N 444.310 4.062 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 6499098 GSRVXHZORCPCAJ-NRFANRHFSA-N 434.448 4.173 30 40 IIEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(OC)ccc3OC)n2)c1 8451069 HLSANZPMUJFGIS-UHFFFAOYSA-N 435.505 4.377 30 40 IIEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CC)cc1 13424084 FIEUZYGMXWDKMB-COPMAWBXSA-N 427.526 4.074 30 40 IIEB N=C(O)/C(=N\Nc1ccc(Cl)cc1)C1=NC(=O)/C(=N/Nc2ccc(Cl)cc2)S1 16427921 RKSGKSUEYOSJBC-JCXKVVHJSA-N 435.296 4.394 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2OC)S/C1=N\c1ccccc1C 17084946 ARKAISSJGLLGSH-KHUIZHDGSA-N 439.537 4.159 30 40 IIEB C=CCn1ncc(CN2CCC[C@H](c3nc(N4CCCC4)ncc3-c3cc(C)no3)C2)c1C 19122264 OEVMPLWURYKYDV-FQEVSTJZSA-N 447.587 4.111 30 40 IIEB COc1cccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1 20575775 DBIGAMCSYCEOHR-UNOMPAQXSA-N 444.509 4.382 30 40 IIEB Cc1cccc(OCc2nnc(SCC(=O)N(CCC#N)c3ccccc3F)o2)c1 20888686 UKCLGLRDXPTNHY-UHFFFAOYSA-N 426.473 4.135 30 40 IIEB CCOC(=O)c1sc(NCCOC)nc1CSc1nc(C(F)F)cc(C)c1C#N 36612842 VZQMCNTYNQXPTI-UHFFFAOYSA-N 442.513 4.183 30 40 IIEB Cc1nn(-c2ccccc2)c(O)c1/C=N\CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F 100372134 MJSSZPGVSZELAS-MSXFZWOLSA-N 433.390 4.344 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 102861570 WGLXFRMYMIUOGA-YDJIHCHBSA-N 449.850 4.265 30 40 IIEB CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)O)o1 408630504 ASTDDSQGZZHHDW-ODLFYWEKSA-N 437.477 4.309 30 40 IIEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)o1 409180834 SKLRKTNDOOYVSC-XDHOZWIPSA-N 431.498 4.364 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1 409294836 CCUSIQLQHDBWLQ-UHFFFAOYSA-N 445.273 4.045 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N 409320300 ARDBTGFZRGDSSE-AWEZNQCLSA-N 439.313 4.457 30 40 IIEB CSc1ncc(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)cn1 585294914 VXXHGSSZNZHUQB-FQEVSTJZSA-N 432.557 4.034 30 40 IIEB Cc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)cc1 2100224 WWRRANZAOUJFAI-LHWXIHAWSA-N 448.526 4.195 30 40 IIEB biogenic COc1ccccc1N(CCC#N)C(=O)CSc1nnc(Nc2ccccc2F)s1 2640313 SDZYRVHIQIXVGX-UHFFFAOYSA-N 443.529 4.468 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cccc(OC)c1 9851231 IHUXQTHTBUGTKE-YQMDHOPXSA-N 429.929 4.495 30 40 IIEB N#Cc1c(CCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nn(-c2ccccc2)c1N 33040666 WNJZRPHBJDHFJF-UHFFFAOYSA-N 435.531 4.285 30 40 IIEB CCOc1ccc(S(=O)(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)cc1 33042748 NHYJUPXOKHLNCV-UDWIEESQSA-N 436.946 4.251 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(-c2ccc(F)cc2)s1 35343773 GBELJWZBKSDSFP-UHFFFAOYSA-N 443.525 4.277 30 40 IIEB Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N(C)c1ccccc1 40266277 JLNJAKPGZRQNKM-UHFFFAOYSA-N 438.465 4.145 30 40 IIEB COc1cccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1OC 40267208 WSEWRHAMOLPSPZ-RBZFPXEDSA-N 436.443 4.205 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(Br)cc2)no1 101069860 DEGVGPJTYHVGIM-GROYHEBESA-N 443.253 4.273 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 170264028 FULBWTCNLQEWLQ-HXUWFJFHSA-N 429.900 4.439 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2 409332071 FWDVQVXCNNLVHZ-ZDUSSCGKSA-N 442.313 4.326 30 40 IIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc(C)c1 409404817 MHDUJCDAHIARNO-NVXDSCFRSA-N 430.504 4.114 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2ccccc2c1 1121289 YYTLTLVUENNVMP-XDCJIHQESA-N 433.504 4.016 30 40 IIEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 2397839 VOUPFTRWQNOGJB-UVHMKAGCSA-N 441.882 4.350 30 40 IIEB Cc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccc(Cl)cc2)cc1 2634140 ASRXJRPBOGMNPC-UHFFFAOYSA-N 425.945 4.360 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 2806037 VOTXLMNWDPEISZ-QKKBWIMNSA-N 429.563 4.361 30 40 IIEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(OC)c(OC)c1 9262920 IUUDRSKZARZYEA-UHFFFAOYSA-N 438.553 4.496 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 9454171 PGXCIDVZZSCENY-QHCPKHFHSA-N 445.446 4.375 30 40 IIEB C=CCN1C(=S)N[C@H](c2cccc(Br)c2)C(C(=O)Nc2cc(C)on2)=C1C 10354471 AYLPAUJDZOLZFI-QGZVFWFLSA-N 447.358 4.075 30 40 IIEB COc1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2ccncc2)C4=O)cc1OC 13692667 NKEMMSJFIAIHIZ-OYKKKHCWSA-N 444.487 4.110 30 40 IIEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(Br)c1OC 33397609 MJINJVXJPZXUFC-KPANDAATSA-N 425.329 4.341 30 40 IIEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)ccc1O 59198159 KDDQDHIULFQQFC-LFIBNONCSA-N 427.254 4.390 30 40 IIEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC#N 95471443 FPJUDNNTLRSKHI-UNOMPAQXSA-N 439.449 4.132 30 40 IIEB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(COC(=O)CCC(=O)O)[C@H]3CC[C@]12C 253500058 VMHHHNZLSMMOOZ-RZIWAKEYSA-N 430.541 4.112 30 40 IIEB biogenic COc1cccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1OCC(=O)Nc1ccccc1 408589274 DMUCXIZRUHUBSI-ZVHZXABRSA-N 435.436 4.172 30 40 IIEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c1[N+](=O)[O-] 409194700 LJXYGKPRQLMKJR-CSKARUKUSA-N 447.447 4.471 30 40 IIEB CC(=O)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409305541 NMGIZNIHGULAFR-UHFFFAOYSA-N 442.313 4.264 30 40 IIEB O=C(O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br 2486826 TZDXKBFJWOLYLU-UHFFFAOYSA-N 447.281 4.041 30 40 IIEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccccc34)c(=O)oc2c1 8877081 ISDAWJVYEMZZJA-UHFFFAOYSA-N 430.504 4.439 30 40 IIEB biogenic C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 9312394 SRCPAGJZQCPCSI-GYCJOSAFSA-N 441.483 4.494 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(Br)cc4)CC3=O)n2)cc1 9423671 DVSSOPQIKILAMO-UHFFFAOYSA-N 442.338 4.298 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 13845567 LRJHYSYSIDEAAL-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20229274 SDLIWFMJFDYXBJ-HSZRJFAPSA-N 436.552 4.396 30 40 IIEB CCN(CC)c1ccc(/C=N\n2cnnc2N/N=C/c2ccc(N(CC)CC)cc2)cc1 34256771 WNCMZPLXHXUCTR-BTCPDESZSA-N 432.576 4.299 30 40 IIEB COC(=O)c1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccccc2)cc1 59459541 QYSPMWJPLIFQAZ-WINMZROPSA-N 427.504 4.240 30 40 IIEB N#C[C@@H](C(=O)NCc1ccc(OCc2cccnc2)cc1)c1nc2cc(F)ccc2s1 95453885 FRVXDWBRCRKDDA-IBGZPJMESA-N 432.480 4.333 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 101288281 XRHYZTJVWROICB-MOBKVPTQSA-N 430.460 4.483 30 40 IIEB CC(=O)[C@H](C(=O)Nc1ccccc1)[C@H](c1ccccc1)[C@H]1C(=O)ON=C1c1ccccc1 101403578 VIVNKSWALYPTLZ-RJGXRXQPSA-N 426.472 4.191 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 408727269 VNUPQZDHYFMSNW-RXWXGYQWSA-N 429.907 4.484 30 40 IIEB C#CCn1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)c2ccccc21 409017213 LLVCVRTXIZHBKI-LTGZKZEYSA-N 427.529 4.228 30 40 IIEB C=CCOc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OC 409062527 WEJWHFBXDVYQBR-CIAFOILYSA-N 445.342 4.452 30 40 IIEB CCOc1ccc2nc3c(cc2c1)CN(C[C@@H]1CCCO1)/C(=N\C[C@@H]1CCCO1)S3 4858458 MCOSBFAMNGORSC-PONTWAKMSA-N 427.570 4.255 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2scc(-c3ccco3)c2c1=O 8668774 MWTZUZWWRPALBG-UHFFFAOYSA-N 440.502 4.290 30 40 IIEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 11666792 FLWHMGQOEZGBFQ-VNSNFZHPSA-N 449.518 4.275 30 40 IIEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc([N+](=O)[O-])cc1 12408544 HYCDVAOSSIWGCF-UHFFFAOYSA-N 439.493 4.284 30 40 IIEB COc1cc(OC)c(OC)cc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 12465823 KTQQZIDFOMMUNZ-VEILYXNESA-N 443.547 4.434 30 40 IIEB O=C1C[C@H](c2c(F)cccc2Cl)[C@@H](n2cncn2)C(O)=C1[C@@H]1NCCc2ccccc21 13598827 ADLQZXHMGGBTEF-UJUVCNOISA-N 438.890 4.067 30 40 IIEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCCC 16753641 CKXLTJKCVIBCFI-RUZDIDTESA-N 448.906 4.479 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc2c(c1)OCO2 18195219 PBYDCXRRYRNRAN-FQEVSTJZSA-N 429.476 4.095 30 40 IIEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1OC 18195343 HUGHUCLSMAHGEB-HXUWFJFHSA-N 445.519 4.383 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2)c1 89893967 VTKZVMHPKNRDSH-UHFFFAOYSA-N 438.461 4.195 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1cccc(Cl)c1 101226512 IANYOPDCUJYIGF-LWYOUWALSA-N 443.912 4.185 30 40 IIEB COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(Cl)cc1 105757730 OQMYWNPCEMSCEL-LRWZUSMTSA-N 435.908 4.086 30 40 IIEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccccc1 409408949 ZXPQJICXOOHXNG-NVXDSCFRSA-N 442.515 4.144 30 40 IIEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O 1531122544 NORANWUAYRKYDJ-JJFYIABZSA-N 430.302 4.053 30 40 IIEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccc(Cl)cc2)c1=O 3283223 OPGVMCACHARJAH-UHFFFAOYSA-N 429.657 4.062 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 4816245 XRBDNEBZOPRNIY-PKOBYXMFSA-N 428.602 4.447 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9045311 ZUDXRFDMPPLHRI-HOGKFDNTSA-N 440.540 4.140 30 40 IIEB C=CCn1c(SC[C@@H](O)COc2ccc(C(=O)CC)cc2)nnc1-c1ccc(F)cc1 9746866 TVNWLBHKECYABR-IBGZPJMESA-N 441.528 4.395 30 40 IIEB C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)SC1=S 15011424 AVLHMOHUMJNFOL-UXBLZVDNSA-N 435.162 4.304 30 40 IIEB COc1cc(O)c(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 16920313 SHRJVGQBKGCULK-OEAKJJBVSA-N 426.494 4.269 30 40 IIEB COc1ccc(NC(=S)NCCNc2nc3c(C)cc(C)cc3cc2C#N)c(OC)c1 35312873 OEKWMEXYJINCLQ-UHFFFAOYSA-N 435.553 4.139 30 40 IIEB CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408905655 BXFDPPYVVZMHPB-ZRXYRDEMSA-N 446.912 4.465 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 409289634 OATSDBSNUZFKDP-UHFFFAOYSA-N 443.320 4.343 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409351267 SVODUSVQVBSASE-SFHVURJKSA-N 449.580 4.303 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCc3ccc(Br)cc3)nnc12 3590551 QXVPYQMFHAYECO-UHFFFAOYSA-N 427.327 4.285 30 40 IIEB COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2)nn1 6060024 MCTLNHCILWCHTR-SRZZPIQSSA-N 437.308 4.343 30 40 IIEB C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1 12803581 NGIQAPIMAOPSEJ-UHFFFAOYSA-N 426.542 4.112 30 40 IIEB CCOC(=O)Cc1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)cc1 20196261 SMIHSOMUDBDCFE-OGLMXYFKSA-N 449.551 4.341 30 40 IIEB CN(C)/N=C(\CCN1CCCC1)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841598 IJVKYQVRLPWEOY-LMTFXULLSA-N 433.552 4.424 30 40 IIEB N#CCOc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)cc1 32109643 DQLQICXNDSFWKA-WJDWOHSUSA-N 442.294 4.023 30 40 IIEB O=C(CSc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 34878636 VIFLFGMYESWCNK-UHFFFAOYSA-N 439.562 4.041 30 40 IIEB CCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)[C@H](C)c1ccc(C#N)cc1 62580741 IZIMUOVRMJWUAL-LJQANCHMSA-N 439.581 4.265 30 40 IIEB N#Cc1ccc(CN2CCC([C@H]3CCCCCN3C(=O)C3CCOCC3)CC2)c(F)c1 70040191 IJCSHLQPRBODNN-XMMPIXPASA-N 427.564 4.107 30 40 IIEB O=C(Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)c1sc2ccccc2c1Cl 100392212 OEDHUNOCTSPFGS-DACUGSJHSA-N 433.938 4.380 30 40 IIEB C=CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(NC(C)=O)ccc21 100874906 XNDWEWBCSDXHKC-QOCHGBHMSA-N 430.327 4.351 30 40 IIEB COc1ccccc1/N=C1\S/C(=C\C(=O)O)C(=O)N1CCc1c[nH]c2cc(F)ccc12 101379818 PHAAQDXUOLWLOG-IUZGCEMZSA-N 439.468 4.090 30 40 IIEB O=[N+]([O-])c1ccc(OCCOc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 4047786 UHMRNJXDJKXPGB-XQNSMLJCSA-N 436.493 4.373 30 40 IIEB COc1ccc(/C=N/Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1 8690396 DMBNPDBHMPDUSZ-AFUMVMLFSA-N 445.483 4.284 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8996519 DOLCVJPLSNLTQN-JOCHJYFZSA-N 446.459 4.339 30 40 IIEB COc1ccc(CN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc1OC 9048480 IQKCTLDALSRXMB-UHFFFAOYSA-N 441.940 4.193 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9253419 IFILDMWVEJEHDO-UONOGXRCSA-N 431.627 4.308 30 40 IIEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1 9271317 RQOUZEHVCIGNJL-ZHHPLPSFSA-N 436.552 4.192 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 9339548 GNALZYXEYCQISC-JBCNATCCSA-N 442.943 4.112 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccc(Cl)c2Cl)c([N+](=O)[O-])c1 9443013 TYDGZUHQSANDNN-RGVLZGJSSA-N 445.328 4.378 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19015277 VQUOMIRZCZMSFC-XMMPIXPASA-N 443.522 4.217 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1OC 19137996 IEWNQXASHSBVTB-JOCHJYFZSA-N 430.460 4.190 30 40 IIEB CCN(c1ccccc1C)S(=O)(=O)c1nnc(/N=C(\O)c2ccccc2Cl)s1 20486690 OWOFVTLLILLWAL-UHFFFAOYSA-N 436.946 4.351 30 40 IIEB O=S(=O)(Cc1ccccc1Cl)c1nnc(/N=C(\O)c2ccc(Cl)cc2)s1 27663825 ZCHMMXNYKLEWRR-UHFFFAOYSA-N 428.322 4.455 30 40 IIEB Cc1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1S(=O)(=O)Nc1cccc(Cl)c1 32682215 OYMONAJXDMYXHB-GOSISDBHSA-N 425.897 4.334 30 40 IIEB N#Cc1ccc(COCC2CCN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 77191662 BYIMNJNAHOAUKI-UHFFFAOYSA-N 431.458 4.444 30 40 IIEB COc1ccc(C2=C[C@]3(c4ccccc4)Nc4cc(C#N)c(C#N)cc4N3C(=S)N2)cc1 85408669 MXJBEYXPLOJJMA-VWLOTQADSA-N 435.512 4.453 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 102894724 CDBNLZCWEHOUIS-AYWGPLOBSA-N 436.552 4.239 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 104195307 RDALEWICZBYWRB-WOOAAIBNSA-N 433.335 4.285 30 40 IIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 409401098 AFGPYKCLQZWDNI-KLDKWKSESA-N 436.895 4.069 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1 1531249404 DTRLIQMJNYLLDF-OEAKJJBVSA-N 427.346 4.450 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 676104 RYAMFWJTTOZRHY-QFIPXVFZSA-N 433.464 4.210 30 40 IIEB COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1c(F)cccc1Cl 1064327 MTHRLBJHMPNCCM-NVMNQCDNSA-N 434.876 4.173 30 40 IIEB COc1ccccc1/C=C1\Oc2c(ccc3c2CN(c2ccc4c(c2)OCCO4)CO3)C1=O 13691738 ARQGDJZVSKQSMW-MSXFZWOLSA-N 443.455 4.439 30 40 IIEB C#CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 13995515 WOFFHNHEGNMCLE-OPAMFIHVSA-N 433.533 4.365 30 40 IIEB C=CCn1c(Cc2csc(NC(=O)c3cnc4onc(C(C)C)c4c3)n2)n[nH]c1=S 23041920 KHYDTZULLBLATF-UHFFFAOYSA-N 441.542 4.086 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)c2C#N)C1 36613813 XDRLOHNDFVFTGL-AWEZNQCLSA-N 432.549 4.433 30 40 IIEB O=C(/C=C/[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@@H]21)COc1cccc(Cl)c1 82048895 ZSTXJEXBMSMIMB-XYSDSJPHSA-N 440.879 4.021 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc(NC=C2C(=O)CC(C)(C)CC2=O)ccc1C 101803746 QYNNQODPTRQKRT-UHFFFAOYSA-N 442.537 4.058 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 102804074 WPPNJZNCSLPCHL-MRJHHRETSA-N 434.448 4.017 30 40 IIEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2 408977559 WQMQUDOEMAYTPL-YCJKFAHKSA-N 437.839 4.039 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc21 9166859 ZTKHMOGUFWSIKG-UHFFFAOYSA-N 438.908 4.218 30 40 IIEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3nc(N4CCCC4)ncc3-c3cccnc3)C2)n1 13566969 PJFADIOADFNVAR-OAQYLSRUSA-N 439.567 4.406 30 40 IIEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc(OC)c1OC 13568577 BXRLGWNEKHBKBZ-CJNGLKHVSA-N 441.911 4.370 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccc(OC)c(OC)c1 14083728 LIKXCHDDIFAJPN-UHFFFAOYSA-N 438.553 4.442 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC=C)cc2)cc1 16734348 CWBZEMWPUXKXNJ-HSZRJFAPSA-N 449.503 4.041 30 40 IIEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(OC)c2O)cc1 17099981 KYKFAEXPKOEGME-KEBDBYFISA-N 436.331 4.137 30 40 IIEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O 18181666 QAXJLMFCGGLIBO-PZUVVTABSA-N 437.565 4.443 30 40 IIEB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 19117086 VFVPUVJHZZKDQR-IBGZPJMESA-N 442.485 4.168 30 40 IIEB CC(C)(C)c1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCOCC2)cc1 35672634 ZTDANRXSBYZZNV-QFIPXVFZSA-N 431.540 4.391 30 40 IIEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](/N=C1\C(=O)Nc3ccccc31)[C@@H]2/N=C1\C(=O)Nc2ccccc21 100364895 ZMXJAYOHFGCVLF-AXBIXJBPSA-N 426.520 4.063 30 40 IIEB COc1cc(OC)c(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br 408871631 HYYSJHGXVLAYSK-PXNMLYILSA-N 437.290 4.497 30 40 IIEB CC(=O)Oc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409042026 XCKFXDNHILMKHZ-IGCPIRJNSA-N 425.098 4.088 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(C)c1C 409338652 NSFBCNSGVLLYGG-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB N#Cc1ccccc1N1CCCN(C(=O)[C@@H]2CCn3c(cnc3C3CCCCC3)C2)CC1 543292302 GWWDGVLUDBCVLC-OAQYLSRUSA-N 431.584 4.104 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1 2487271 RUJVXYFCTVMUCM-QUCCMNQESA-N 444.553 4.252 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)o2)n(Cc2ccco2)c1C 9494026 JNFGITMLDDWAPJ-UHFFFAOYSA-N 439.522 4.460 30 40 IIEB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3ccccc32)cc1 10059101 XBEPMHUHYBCAOX-GYBKLEMWSA-N 441.483 4.131 30 40 IIEB O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1O 36725821 YNYKFCKDVSEZKO-OEAKJJBVSA-N 442.439 4.419 30 40 IIEB COc1cc(C#N)ccc1OCCCC(=O)Nc1cc(N2CCCC2=O)ccc1Cl 40133879 TXUKQGXHEIZMGS-UHFFFAOYSA-N 427.888 4.145 30 40 IIEB CN(Cc1ccccc1)S(=O)(=O)/N=C(O)/C=C/c1ccc(OCc2ccccn2)cc1 40153198 DFVNMEPUYMCAAZ-NTCAYCPXSA-N 437.521 4.007 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 102799458 VQGUSRNKPSAAPU-SELCWUDQSA-N 439.468 4.011 30 40 IIEB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)S(C)(=O)=O)cc1 197752883 UIIMRJNHQGTXDF-UHFFFAOYSA-N 433.533 4.280 30 40 IIEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1 222323442 COQFUICHZXAQKY-LHHWEHCDSA-N 432.907 4.306 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@@H](CC)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O 223054098 KOKMDRLCJUPRPA-QHCPKHFHSA-N 426.582 4.399 30 40 IIEB C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224626839 KROPTWMIGXJBHN-UHFFFAOYSA-N 447.296 4.300 30 40 IIEB Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(Br)c(Cl)c2)C1=O 408533509 JYFMSQSSHXGLKQ-GFCCVEGCSA-N 434.677 4.012 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409341991 AZIRNNNPXQTAHL-NRFANRHFSA-N 449.580 4.322 30 40 IIEB Cc1cc2c(c3c1C(=O)/C(=C/c1cccnc1)O3)CN(C[C@H]1CCCN3CCCC[C@H]13)CO2 1613965985 DSLAGUKRSMICTB-XBSXCTFHSA-N 445.563 4.423 30 40 IIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1OC 837282 LWEOGRXFPIITSY-JOCHJYFZSA-N 426.509 4.158 30 40 IIEB biogenic C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(Br)cc1 2487251 USJYASSBLOBEMQ-GOEBONIOSA-N 435.343 4.217 30 40 IIEB C=CCn1c(SCC(=O)N2CCCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O 2623300 BQQATVPWWQHEOR-CQSZACIVSA-N 429.567 4.397 30 40 IIEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 3170735 JVDQAPVAXBTNEA-PXLXIMEGSA-N 425.535 4.083 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1C 6499087 WDXNQYPNNSDNCA-NRFANRHFSA-N 434.448 4.092 30 40 IIEB C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@@H](O)c3ccccc3)c(C)c2cc1Cl 9135298 VLFCWCMRYWFTOE-HXUWFJFHSA-N 441.911 4.102 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cccc(OC)c2OC)cc1 12321489 PEXZHTUQFSGMII-QKKBWIMNSA-N 448.479 4.075 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1F 13691772 MCRISMIJZQCGSP-NRFANRHFSA-N 436.414 4.147 30 40 IIEB Cc1cc(C)n(-c2nnc(S)n2/N=C/c2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)n1 16268195 NBDDVAFTILXGJX-UFFVCSGVSA-N 437.485 4.037 30 40 IIEB CC(=O)Nc1cccc(NC2=NN(c3ccccc3)C(=O)/C2=N\c2ccc(N(C)C)cc2)c1 16321558 NWDYZDNSZWVSPF-VYIQYICTSA-N 440.507 4.256 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(Cl)cc1 20132593 LNRRUDJNMACMDF-GOSISDBHSA-N 447.988 4.333 30 40 IIEB Cc1oc(NC(=O)COC(=O)c2ccc(SCc3cscn3)cc2)c(C#N)c1C 22765650 ZXCHUXVDVVZSIJ-UHFFFAOYSA-N 427.507 4.312 30 40 IIEB COc1cc(/C=N\Nc2oc(-c3ccc(C)cc3)nc2C#N)cc(Br)c1O 32659595 SULVDJTWMGSYFV-YVNNLAQVSA-N 427.258 4.444 30 40 IIEB CCCCCn1/c(=N\C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 102920436 OSYHPEKHXREVJJ-HFTWOUSFSA-N 445.910 4.106 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1OCC 409209878 HYRQAYBLLNTUPQ-MOSHPQCFSA-N 446.569 4.332 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c1O[C@H](C)C(=O)O 409243675 XNYVMFYRRUTONL-WIWNTQSISA-N 432.885 4.092 30 40 IIEB CCOC(=O)[C@H](C)Oc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531384084 UOYAUYWXQFJEMP-CICSQNLLSA-N 441.487 4.276 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc1Cl 2818468 HZZMLBWNUZWTFV-ZSOIEALJSA-N 431.231 4.218 30 40 IIEB Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 8635858 UTXNBBGSQOOZMT-WWNPGLIZSA-N 446.599 4.339 30 40 IIEB biogenic,in-vitro Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 8996769 WSTSGIGACVNTSC-FQEVSTJZSA-N 445.387 4.420 30 40 IIEB COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1 9348843 CGMSIOVBSOSKKU-QFIPXVFZSA-N 426.476 4.111 30 40 IIEB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4)nc32)cc1 9410248 AZKLSTSOUNVANN-LGJNPRDNSA-N 426.480 4.244 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(SC)s2)c1 9487942 KXKQCJRHOHFADG-INIZCTEOSA-N 439.518 4.052 30 40 IIEB CC(C)/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 12603141 NSIVESUQUXEOEM-PFTFXVNHSA-N 428.445 4.184 30 40 IIEB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1 12647731 LKTYRIZZFHMNEX-RUZDIDTESA-N 430.508 4.059 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1C#N)CC2 12978555 MOFLYKIPPODAMM-AREMUKBSSA-N 427.504 4.162 30 40 IIEB CCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3nc(C)nn32)cc1 17096963 LBORTZRLSDYINY-HOYKHHGWSA-N 430.508 4.410 30 40 IIEB Cc1ccc(C)c(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c1 44791961 XRBSFBNBWKGGHP-UHFFFAOYSA-N 433.533 4.204 30 40 IIEB Cc1cnn(CCN(CCCOc2ccc(C#N)cc2)CCCOc2ccc(C#N)cc2)c1 69979282 GOHMCYXTVYLGBE-UHFFFAOYSA-N 443.551 4.175 30 40 IIEB CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1 100191401 GWOKTMNHGZLACL-HAVVHWLPSA-N 444.557 4.366 30 40 IIEB CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccccc2F)s1 102589087 NHZKILJKFXXBRG-IDTYTIONSA-N 445.497 4.317 30 40 IIEB Oc1nc2cc(Cl)ccc2nc1/C(=N/Nc1ccccc1)[C@@H](O)c1ccc2c(c1)OCO2 104296444 AMOFYCBJKJUYIT-DXSHVULOSA-N 448.866 4.267 30 40 IIEB COc1cc(OC)c(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1Br 107966577 RWCBWBBBDFUBQR-UDVIPCCRSA-N 425.329 4.341 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1OCC 409209576 CNXKJQNGFSMBAD-HKWRFOASSA-N 446.569 4.335 30 40 IIEB O=C(COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Cl)Nc1ccccc1F 409375897 QOAGQKAXNHFTCL-BHGWPJFGSA-N 443.822 4.246 30 40 IIEB Cc1cc(C)c2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1 1354223 XKFZRWVENCIYML-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9071819 IZYSHERZLXXOCM-AYWGPLOBSA-N 436.552 4.239 30 40 IIEB Cc1ccc2nc([C@@H](C#N)/C(=N/S(=O)(=O)c3cccs3)c3ccccc3)nc(O)c2c1 9090633 CVLMPJQFIRZQSV-LKGQYPBNSA-N 448.529 4.191 30 40 IIEB COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(C#N)cc1 12617153 CTOAFEAVOOBMBA-SFVXIHERSA-N 428.464 4.119 30 40 IIEB CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H]1CCCc2ccccc21 12700139 QUFPWZDSRAPXBV-SFHVURJKSA-N 429.314 4.292 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCC[C@@H](C)C3)C2=O)c(OC)c1OC 20611347 FOGOXDHCPJCCCE-OFNOZLENSA-N 439.508 4.266 30 40 IIEB biogenic C[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4cccc(Cl)c4)CC3)c2C#N)C1 34875407 MTFWTHHXGZUZHX-HNNXBMFYSA-N 428.989 4.159 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 96325044 DFUPORPLPKZFNU-HSZRJFAPSA-N 429.520 4.477 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1OC 170411944 CTZVVPIQRBRPPV-HXUWFJFHSA-N 445.537 4.159 30 40 IIEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1OCC(=O)Nc1ccc(C)cc1 408912003 PJNZNMUCGBOVLI-OYKKKHCWSA-N 434.452 4.375 30 40 IIEB CCOc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1C 409020655 RQVDFEKFCGJEOU-QFEZKATASA-N 433.512 4.264 30 40 IIEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O 409048592 SLDPXRLFTKBRKW-DEDYPNTBSA-N 438.461 4.242 30 40 IIEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1Br 409147367 YVZODHDJXMRRBK-ASQXAKQVSA-N 425.282 4.159 30 40 IIEB C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409288779 JGAJMQCPMVMSBV-UHFFFAOYSA-N 430.464 4.247 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409335918 ZQZJWBPYEIJBCX-SFHVURJKSA-N 449.580 4.303 30 40 IIEB Cc1cnc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cn1 2641711 NMZZLEXBYPCAPG-UHFFFAOYSA-N 438.443 4.379 30 40 IIEB C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc21 6431749 CHKCVWCXAHPBPL-FYJGNVAPSA-N 429.501 4.258 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1cccc(F)c1 9289916 OQSIJZZUZFDVKY-UHFFFAOYSA-N 428.489 4.018 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 9424796 LHELJTPCZSRQPZ-XMMPIXPASA-N 441.483 4.279 30 40 IIEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(Br)cc1 14081405 MGFOPOYIDLZTRR-UHFFFAOYSA-N 436.360 4.081 30 40 IIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)cc1 36629289 SLIPDALOTAXQKN-DHZHZOJOSA-N 446.482 4.217 30 40 IIEB CCOC(=O)C(=N\Nc1ccccc1)/C(C)=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 102946275 CHONSYOZAGPDFE-SAJDQWKPSA-N 437.378 4.433 30 40 IIEB O=C(Nc1ccccc1)Oc1ccc(/C=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 104191020 KMXDVRWIDLMBHL-STZFKDTASA-N 425.422 4.014 30 40 IIEB C=CCSc1nnc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)s1 225638868 ASTDFOFCUSAQQR-UHFFFAOYSA-N 426.970 4.459 30 40 IIEB C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)N3CC=CC3)c2)CCOCC1 257201867 AJJXJZGZIKCBTO-UHFFFAOYSA-N 430.548 4.007 30 40 IIEB Fc1cnc(N/N=C\c2ccc(-c3ccccc3C(F)(F)F)o2)nc1N1CCOCC1 409211244 MREMAAKOBWRUNQ-RAWMCFOBSA-N 435.381 4.177 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O 1531238800 XMIZQROKLYTDGO-ZXCVBSDHSA-N 443.345 4.326 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(OCC)c1 1531268634 PLGAYDQAIKYAEZ-WSDLNYQXSA-N 430.302 4.098 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 1464665 MYUDHYRLTJGRIV-KRWDZBQOSA-N 441.896 4.291 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c(OC)c1 2098946 ZWIVCBCWPDUCHQ-MSXFZWOLSA-N 446.455 4.442 30 40 IIEB biogenic CCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12 2249128 VDKYAJQVBPOXOY-CCVNUDIWSA-N 425.496 4.060 30 40 IIEB Cc1ccccc1/C=N/n1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 2399480 KUYLYGDTWUXHHC-UVHMKAGCSA-N 440.532 4.349 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCc3cc(C(C)=O)ccc3OCC)nnc12 3448240 DXYZZKWCMIINAB-UHFFFAOYSA-N 434.521 4.124 30 40 IIEB COc1ccc(-c2n[nH]c(SCC(=O)N(CCC#N)c3cccc(Cl)c3)n2)cc1 9339482 MXNJWBGHPZNBOJ-UHFFFAOYSA-N 427.917 4.173 30 40 IIEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccc(O)cc1 12529134 AKUIEYVZRXCEMZ-CIAFOILYSA-N 446.872 4.201 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 20233262 AFAQVINQFPVGNX-HXUWFJFHSA-N 428.554 4.067 30 40 IIEB CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cccc2cc(C)cnc12 24925541 UDHGKOQCWTWNTA-UHFFFAOYSA-N 447.310 4.344 30 40 IIEB CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N1CCc2ccccc2C1 101435365 RFATVWPUSMKRQW-HSZRJFAPSA-N 443.632 4.243 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(Cl)cc1 102494171 VVTZMJGKARHEDU-GHNGSUTGSA-N 447.988 4.177 30 40 IIEB COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=NN23)cc1 248119054 CTNZWWMOANDXMJ-GNKBHMEESA-N 432.483 4.468 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N 409283577 RYIXESOTRNJTRX-UHFFFAOYSA-N 445.704 4.159 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccnc1)c1ccc(Br)cc1 625874 XFVFNGHWXMOUGE-SFHVURJKSA-N 439.265 4.216 30 40 IIEB C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)[C@H](O)c1ccccc1)c1ccnc2ccccc12 4707187 NHZRPCYNACMXEG-QIPHKONGSA-N 428.532 4.449 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 8996768 WSTSGIGACVNTSC-HXUWFJFHSA-N 445.387 4.420 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21 9171131 FGNZAYJFMKTORA-UHFFFAOYSA-N 438.908 4.218 30 40 IIEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OCC 13546600 SLNVDVZUMZAHGB-MOSHPQCFSA-N 438.461 4.242 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccccc1 20309130 HCBRSAUVYNVBHU-QFIPXVFZSA-N 430.504 4.075 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 35242464 NLMOXGPLAAUMAB-ROUUACIJSA-N 444.601 4.147 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc(F)c2)c1 408702807 RFUHJEYQNHRKBM-OAQYLSRUSA-N 427.472 4.228 30 40 IIEB Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2/C=N/O)cc1 409058157 RTGNYHOOSSUKMJ-CAOOACKPSA-N 449.120 4.096 30 40 IIEB COc1cc(OC)c(OC)cc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl 1473655 LFUUBHKMKKJUCU-UHFFFAOYSA-N 439.324 4.449 30 40 IIEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 20227765 QPEFHWIJNUWSLE-HXUWFJFHSA-N 428.554 4.065 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3F)ccc2O1 102677431 XOFDFZAWUOLBQZ-PNHZJWGWSA-N 444.462 4.166 30 40 IIEB CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C(=O)N1C(C)C 409208357 AWKPKEXOZBFIQR-JUDSMDKYSA-N 441.347 4.002 30 40 IIEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)c1 409339468 ILZYVWUOSSPZJC-MHWRWJLKSA-N 448.422 4.344 30 40 IIEB C=CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409402478 FJAXIKQAKAPXEN-UHFFFAOYSA-N 426.432 4.419 30 40 IIEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 2622554 YSQOMSKJWRUKJP-XDHUDOTRSA-N 434.565 4.152 30 40 IIEB COc1ccc(-n2cnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 2626288 LKXVYSWGRBPLOA-ZDUSSCGKSA-N 439.566 4.065 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 2626734 KMEFTZLQYOJESD-SDNWHVSQSA-N 443.594 4.181 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 2776431 FVFVTEBSTJXBQL-IBGZPJMESA-N 448.313 4.099 30 40 IIEB CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 8437421 LETGTDYUZCSRFB-IBGZPJMESA-N 439.895 4.489 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCc1nnc(-c2ccccc2)o1 9263326 HFEYBNLLMVIOAU-UHFFFAOYSA-N 435.509 4.394 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1 9850102 NYQAUHKIJQKGIM-GOTYSUTNSA-N 429.929 4.495 30 40 IIEB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 13788360 WNFITYMNYKCNAY-SGNDLWITSA-N 439.471 4.008 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(OC)cc1 14117877 MMYVBUPFHCVMRX-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1O 16480952 NMMQHKCJNLAWRF-YZSQISJMSA-N 431.492 4.474 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc2ccccc2o1 33728658 KZYKEXUMDONAIQ-UHFFFAOYSA-N 448.504 4.395 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1 102929484 UMVXGAXNEZPHGH-SELCWUDQSA-N 427.913 4.110 30 40 IIEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 107656275 KYHMPRZDSUQBLX-SSDVNMTOSA-N 436.375 4.163 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409125827 KNQGGBJLMBWUKT-GZTJUZNOSA-N 431.261 4.246 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OC)c1 409302331 DHCGTTYQECSREB-UHFFFAOYSA-N 430.302 4.011 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2 409332068 FWDVQVXCNNLVHZ-CYBMUJFWSA-N 442.313 4.326 30 40 IIEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9356923 MDIAWGIRUCOJDB-QFIPXVFZSA-N 443.459 4.444 30 40 IIEB CCC(=O)C1=C(c2ccccc2)N(C(=O)CC)n2c(nnc2-c2ccc(OC)cc2)S1 9737603 CQMSZVZRZMHNNA-UHFFFAOYSA-N 434.521 4.282 30 40 IIEB C=CCN(Cc1ccc(Cl)s1)Cn1nc2n(C)c(=O)c3ccccc3n2c1=S 12551055 UTSMQVJLRHZGTH-UHFFFAOYSA-N 431.974 4.078 30 40 IIEB C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1 12874132 ZYVIDBFLWBUOST-IBGZPJMESA-N 444.919 4.017 30 40 IIEB COc1ccc(/C(C)=N/Nc2nc(C)c(C(=O)Nc3cccc([N+](=O)[O-])c3)s2)cc1 14921600 ZEOKVAIHSSEGOM-FSJBWODESA-N 425.470 4.457 30 40 IIEB Cc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C#N)c2)cc1C 67245077 DZCDVRGCXPOWOD-UHFFFAOYSA-N 425.535 4.314 30 40 IIEB CC(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101302384 ASNVFKUEYSOKDM-KDAGDKNYSA-N 442.606 4.044 30 40 IIEB CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102530170 HUDZTDKWOVFRBH-ZTIZWFJRSA-N 440.927 4.007 30 40 IIEB C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 409244004 WFYKCCIWCPYJOS-LDADJPATSA-N 427.298 4.415 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC 1531342612 AQERFQJKQIUGHR-WSDLNYQXSA-N 430.302 4.011 30 40 IIEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3O)C(=O)N2C)cc1 1012339 CQUZGUGGTIEPEX-PMDYYOJLSA-N 447.310 4.175 30 40 IIEB Cc1ccccc1/C=N/N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2)C1=O 2103112 MIAOTEVQQSLKQC-GETMPGKLSA-N 448.526 4.195 30 40 IIEB biogenic C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 9944578 COIXHLNHEJUDII-JSGCOSHPSA-N 447.630 4.019 30 40 IIEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2 11340487 WPHJNDCAFJNKJC-LJQANCHMSA-N 449.507 4.471 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC 14133049 XLFKUEFTDHBHFM-LFIBNONCSA-N 440.883 4.278 30 40 IIEB COc1cccc(NC(=O)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1 35292295 MYQBCKHWJYVKAX-UHFFFAOYSA-N 429.524 4.476 30 40 IIEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1 83309705 DKNGGEHZVMFNQK-UFIXSJTLSA-N 448.342 4.048 30 40 IIEB C/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC 103371630 WIFTXQAIKVDQGS-BULJDOJKSA-N 449.479 4.257 30 40 IIEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Cl 408895811 FRVJLIPUQBIHPB-AQTBWJFISA-N 440.883 4.360 30 40 IIEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1[N+](=O)[O-] 409058147 IOLONQYGIQAGDU-WBCKRXDOSA-N 441.465 4.316 30 40 IIEB CCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccccc1C#N 409188834 GSUZCBCFMXHJGT-JAIQZWGSSA-N 436.493 4.180 30 40 IIEB CC(C)(C)OC(=O)N1CCC(C(=O)C(=NO)Nc2ccc(F)c(Br)c2)CC1 725385002 SRTAGQZGQRMBJF-UHFFFAOYSA-N 444.301 4.004 30 40 IIEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1 1081801612 AGVFQGJATWQOII-QVQQHXNLSA-N 442.423 4.236 30 40 IIEB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 1354956 SVHCJYWYLNGGMD-AWEZNQCLSA-N 449.507 4.477 30 40 IIEB COc1cc(/C=C2/CCC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O 1863682 QMHMTEMGAVZCQH-VAQFQWRASA-N 426.465 4.352 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 6407826 VHAODHNKCAQENF-GYCJOSAFSA-N 437.492 4.140 30 40 IIEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8662372 JZYDIGFMOMRZRH-FBOFTVOISA-N 447.531 4.330 30 40 IIEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(c4ccccc4)CC3)c(C)c12 9410352 YWZZOOGQWOLUIZ-UHFFFAOYSA-N 446.547 4.256 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 9425158 CLBCFBMNBQOAHA-QFIPXVFZSA-N 447.512 4.340 30 40 IIEB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O 9632316 CPPQHAHROKALSP-UHFFFAOYSA-N 426.501 4.297 30 40 IIEB C=CCNc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-] 13633118 ZQOZSMGEEDNEFB-UHFFFAOYSA-N 435.311 4.462 30 40 IIEB C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 13895163 YVPJOVSFGDYMPD-HSZRJFAPSA-N 440.337 4.187 30 40 IIEB O=[N+]([O-])c1ccc(OCCOc2ccccc2/C=N\NC(=S)Nc2ccccc2)cc1 15939014 ZUDTWRKIOMCFPV-KQWNVCNZSA-N 436.493 4.373 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 20059127 RWNCSPJUXQQFMV-IZHWHUGBSA-N 447.535 4.260 30 40 IIEB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)CCC#N)c2C1 21227145 CDEHBKOSWMTEKJ-GOSISDBHSA-N 446.551 4.199 30 40 IIEB COc1cc(OC)cc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)c1 32984326 HNQZXVLJRSDCEZ-UHFFFAOYSA-N 439.464 4.493 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 102770766 DXTHZNUCQLEOKV-GOBYDPEUSA-N 440.499 4.069 30 40 IIEB O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@]1(Cl)C(=O)C(Cl)=C(Cl)[C@]21Cl 104037586 DWFAWQIONXMAJQ-QCLAVDOMSA-N 435.732 4.454 30 40 IIEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)s1 138094236 OLCSOAQQIVJOCG-JAVZXRLNSA-N 425.491 4.477 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408843182 QTCMVGWPRMGREA-JOCHJYFZSA-N 431.488 4.392 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)c1 1881079 WFFCRPJITQHEEL-UUYOSTAYSA-N 447.399 4.447 30 40 IIEB C=CCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)nc21 6177144 WISSKYLTWWRHIX-HNNXBMFYSA-N 431.521 4.487 30 40 IIEB Oc1ccc(Br)cc1/C=N/n1c(-c2cc(-c3ccccc3)[nH]n2)n[nH]c1=S 9308782 OKCHUFKCEKATOC-KEBDBYFISA-N 441.314 4.348 30 40 IIEB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O 9508383 LMMJUBYBTKJZNC-UHFFFAOYSA-N 426.929 4.452 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 12547015 MKQOYXUIMNORQE-YVADOFBFSA-N 449.557 4.390 30 40 IIEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1 18246130 ALJKTYDBOJYIPS-AQTDBHCXSA-N 446.532 4.251 30 40 IIEB O=C1/C(=C/Nc2c(F)cccc2F)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20131983 DWDFXQVDBRPGTM-MOSHPQCFSA-N 426.444 4.451 30 40 IIEB C=CCN(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1C(F)(F)F 21283224 YUPHBQSVCLTFOG-UHFFFAOYSA-N 440.487 4.446 30 40 IIEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OC)c1OC 59136376 RDPGRPSABZSDDI-RVDMUPIBSA-N 426.469 4.243 30 40 IIEB CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466888 BNCGDPZMQJIRKA-ZQRXGZGKSA-N 428.510 4.345 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H]31 244659608 HFROJLWGUORVJS-RCTKEMKKSA-N 432.907 4.306 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2ccccc2c1 816215 YYTLTLVUENNVMP-VQUVXCFPSA-N 433.504 4.016 30 40 IIEB Cc1sc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n(-c3ccccc3)c(=O)c2c1C 2622464 SBWTUDFFMYUIAT-QFIPXVFZSA-N 440.594 4.211 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 9374369 ITLRCGHUALCUIY-QHCPKHFHSA-N 443.503 4.290 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)o1 9437316 UYPQIHWRJDZEPK-JOCHJYFZSA-N 431.444 4.138 30 40 IIEB CCOC(=O)c1c(/N=C2/S/C(=C\C(=O)OC)C(=O)N2c2ccccc2)sc(C)c1C 26465740 UIUSDHBQLXMDJR-ZQJSIGMJSA-N 444.534 4.366 30 40 IIEB CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2c1 35290821 IIUIYVUTLFCUFG-UHFFFAOYSA-N 448.548 4.073 30 40 IIEB COc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1 59566442 HOXZJYJWGIKXKP-YYLNTILESA-N 444.491 4.371 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1 102533129 XJQDQLROSDUFQM-HOGKFDNTSA-N 449.507 4.085 30 40 IIEB CC(C)/N=C1\S/C(=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)C(=O)N1C(C)C 409200315 HRTVGILAKNZJDQ-ITOWYHNOSA-N 428.308 4.152 30 40 IIEB Cc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1[N+](=O)[O-] 1866179 KVJSCCMXVDGMQP-GFCCVEGCSA-N 426.191 4.036 30 40 IIEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc23)c1 2397822 XISLKGVGBNXPJP-CCVNUDIWSA-N 435.491 4.313 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(Br)cc1 2487249 USJYASSBLOBEMQ-ZBFHGGJFSA-N 435.343 4.217 30 40 IIEB C=CCN1C(=O)[C@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2cc(Br)ccc21 8920481 HXKNNYWTMAECMA-ZAIKQZBSSA-N 438.321 4.398 30 40 IIEB Cn1/c(=N/N=C/c2cc(Br)c(O)c(Br)c2)sc2ccccc21 12570492 CALZKEOKJCVVMX-KISROBOPSA-N 441.148 4.405 30 40 IIEB NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(Cl)c(C(Cl)(Cl)Cl)c1 12625330 JYBKCOXDLXBGJK-QRVIBDJDSA-N 431.110 4.254 30 40 IIEB COc1cc(/C=N/Nc2ccc(Br)cc2)c(Br)cc1OCCO 13915284 POOFWXXIPBOVQC-VXLYETTFSA-N 444.123 4.037 30 40 IIEB COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC 40267836 PJSDZZONSVLHGW-PEBXRYMYSA-N 448.479 4.075 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)s1 102597560 PXDFJVDFKOXMAE-IBOXJLQUSA-N 441.509 4.334 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(OC(C)C)cc1 102882132 NGCIKXUZCXHETE-MOBKVPTQSA-N 440.540 4.220 30 40 IIEB Cn1c(CO)nc2cc(/N=C/c3cc(Br)cc(Br)c3O)ccc21 102944551 OQIOTJOOTVYEST-FBCYGCLPSA-N 439.107 4.047 30 40 IIEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cc(F)ccc1F 803966 VJHXZICHIINQCJ-UHFFFAOYSA-N 425.416 4.358 30 40 IIEB C=C(C[C@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@@H]1CC=C(C)CC1 2503870 CYPGCXPAVMIZPQ-APWZRJJASA-N 431.476 4.132 30 40 IIEB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl 2642685 WYIIROHXFVAGJW-UHFFFAOYSA-N 425.897 4.289 30 40 IIEB CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 13043470 DXQSDJHAEHQVFK-NJMAKWBESA-N 437.546 4.224 30 40 IIEB O=[N+]([O-])c1ccc(CN(CC/N=C\c2ccccc2O)CC/N=C\c2ccccc2O)cc1 95101063 ZJDNRPWHEGMCJT-HXNKFHKOSA-N 446.507 4.046 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1 101314123 NDSKYNHXCCMQEO-JBCNATCCSA-N 432.501 4.330 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCC(=O)O 408910898 MDVDYBAPLQLOIT-FFXWWKDOSA-N 426.494 4.091 30 40 IIEB COc1cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc(OC)c1OC 408988558 IJXATNYBNOTFGE-NVMNQCDNSA-N 443.481 4.129 30 40 IIEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3c(CC)cccc23)C1=O 409137725 YRQYTXHHAICMOR-NDENLUEZSA-N 449.532 4.335 30 40 IIEB COc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)/C(=C\c1ccc(Cl)cc1)C2=O 1386141 VKCHOSUHLJFCPR-OEXZBZRSSA-N 425.790 4.357 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1829035 QZPOSDCDTSYLNE-OWBBTNHHSA-N 425.531 4.149 30 40 IIEB COC(=O)c1cc(/N=C2/C(=O)N3c4c2cc(C)cc4[C@@H](C)CC3(C)C)cc(C(=O)OC)c1 8770971 WFCIWQVDZLELGD-ORFBBTHRSA-N 434.492 4.321 30 40 IIEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O 8917880 CHIRJZNYGHXVIP-NHDPSOOVSA-N 427.453 4.169 30 40 IIEB biogenic CC(C)c1ccccc1/N=C1\SCCCN1C(=O)Cn1cnc2sccc2c1=O 8918831 LJBWHSVHPXBGLB-LNVKXUELSA-N 426.567 4.235 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 9425157 CLBCFBMNBQOAHA-JOCHJYFZSA-N 447.512 4.340 30 40 IIEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 9601164 ONNPMZFOEPZNHY-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc(CC)cc2c1=O 12531734 LOXQWRCMXWVPMX-UHFFFAOYSA-N 429.567 4.329 30 40 IIEB N#Cc1cc(C#N)c(S[C@H](C(=O)NCCc2ccc(Cl)cc2)c2ccccc2)nc1N 18227770 UOGSFIQBKUEQIL-FQEVSTJZSA-N 447.951 4.253 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cccc(Br)c2)no1 101100225 FSVGNJZWZCFOGW-GROYHEBESA-N 443.253 4.273 30 40 IIEB COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409255297 HAIYMISNMXDCML-ZBKNUEDVSA-N 427.682 4.245 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(OC)c1 1531326346 GYKYBKKPRQEXRO-JHAVZTMOSA-N 430.302 4.269 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 1097819 RFOIDJZODOFUNK-NXCFDTQHSA-N 436.552 4.160 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc1 2404312 VHFLORBVFKGVIS-BOPFTXTBSA-N 430.938 4.451 30 40 IIEB N#CC1(NC(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCCC2)CCCC1 8000902 AWLOPGKYMZLFJJ-UHFFFAOYSA-N 425.554 4.285 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 9186529 MNANDEJVIQCHFA-IBGZPJMESA-N 436.489 4.257 30 40 IIEB COc1cc(OC)c([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc(C)nn32)cc1OC 9410008 MQTBEUSVPVUVLU-GYCJOSAFSA-N 446.507 4.028 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(c3ccc(CC)cc3)C2)nc2ccccc21 12062209 AGMHVHYNHWBDOI-NRFANRHFSA-N 442.563 4.320 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2ccc(OC)c(OC)c2)cc1 12322218 FQEJNSZXRWRVHH-OYHNWAKOSA-N 448.479 4.075 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc2c(s1)CCCCCC2 13017904 PGBSDWJUPSPOJF-UHFFFAOYSA-N 431.583 4.130 30 40 IIEB C=CCn1ncc(CN2CCC[C@@H](c3nc(N4CCCC4)ncc3-c3cc(C)no3)C2)c1C 19122260 OEVMPLWURYKYDV-HXUWFJFHSA-N 447.587 4.111 30 40 IIEB C=CCn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1 27020223 VKZCGGLGZNRNPA-FCQUAONHSA-N 425.579 4.420 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1sccc1C#N)CC2 35380451 GNHALJFZVWFVED-HSZRJFAPSA-N 433.533 4.223 30 40 IIEB CCCCCCCC[S@](=O)[C@H]1CS(=O)(=O)C[C@@H]1[S@@](=O)CCCCCCCC 100683682 GJEMEMLEWOKQCH-JZKJUIAGSA-N 440.737 4.370 30 40 IIEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N/c2ccccc2)N1C[C@H]1CCCO1 103886697 WLPQUXWWPXYFKN-ZKHUUICLSA-N 449.576 4.306 30 40 IIEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O 408818152 YBBDKQIPHREMJF-PDGQHHTCSA-N 443.322 4.361 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OCC)c1OC 409199413 CMTGRYZJCMGFHG-WOJGMQOQSA-N 433.526 4.058 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC 1531230334 SXSUHDOHCZYPDI-YDZHTSKRSA-N 444.329 4.401 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(OCC)c1 1531242277 BIRYHICUAQUQSD-YDZHTSKRSA-N 444.329 4.488 30 40 IIEB N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1cccc(Cl)c1 2400404 VXQQIPHLCWDMSP-LJQANCHMSA-N 426.929 4.312 30 40 IIEB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(C)=O)c1C 3556293 YCGBFDVDPYKINI-UHFFFAOYSA-N 431.539 4.050 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN[C@@H]3CCCC[C@@H]3Cc3ccco3)C(=O)O[C@@H]1C2 4028603 GXZYBCLGOGIELF-KKWYIDRKSA-N 427.585 4.498 30 40 IIEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccn2)cc1 5920777 ZQJJERPPYVKVTQ-IBGZPJMESA-N 434.473 4.103 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 9454381 BDBMYVBFSSIHFK-BXKMTCNYSA-N 440.499 4.226 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)c1 9487299 SJORETKPTUOGGN-AWEZNQCLSA-N 445.547 4.113 30 40 IIEB CC(C)n1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 9615014 YSUJDTAOMGUNHY-UHFFFAOYSA-N 437.500 4.026 30 40 IIEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)NC3(CCCCC3)C2=O)cc1 9666204 GLFBZCDDCPWVLD-WGOQTCKBSA-N 443.507 4.137 30 40 IIEB COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Br)cc2)c1/C=N/O 13147161 GVNDVVSIEJLWCX-RGVLZGJSSA-N 432.299 4.381 30 40 IIEB C=CCN(C(=O)c1ccc2c(c1)nnn2CC)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 14724133 MDSWBWLSGKVGAJ-UHFFFAOYSA-N 434.481 4.316 30 40 IIEB COc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O 20575844 HWPSLZTZBYEWGB-UNOMPAQXSA-N 444.509 4.382 30 40 IIEB CCOc1cccc2c1OCC(/C(O)=N/S(=O)(=O)c1ccc(Br)s1)=C2 89270006 LLSIRVBJPMDYBU-UHFFFAOYSA-N 444.328 4.031 30 40 IIEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c1 102863529 FKMQZKBJSAGQST-HOGKFDNTSA-N 433.460 4.227 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 244659610 HFROJLWGUORVJS-PPMYUTJDSA-N 432.907 4.306 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c1C 3365232 WWPVIAIKZAAKOW-NRFANRHFSA-N 430.932 4.125 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(F)cc1 9601460 WLXURTLTBODEBO-IPQBESIJSA-N 427.501 4.371 30 40 IIEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)OC)o3)c(OC)c2)SC1=S 9972926 YYGCSKXCTPAFQQ-WOJGMQOQSA-N 445.518 4.041 30 40 IIEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1OC 13567876 ASFXGOKSQOREET-QGZVFWFLSA-N 425.456 4.379 30 40 IIEB COc1ccc(SC/C(=N/NOS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 17109861 KYMQDQLEXWBSGU-FCQUAONHSA-N 442.562 4.410 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1 19867336 RPRZMNQTINWBRT-UUOWRZLLSA-N 433.504 4.238 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@H]2C12CC2 105832047 CUNVENZMBSVNNL-GVRWEOJBSA-N 437.293 4.240 30 40 IIEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cc1 224161946 BFHXPAONVPMHHS-UHFFFAOYSA-N 440.496 4.468 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(F)c1 408702949 WNKRKCNKKGCCCE-HXUWFJFHSA-N 442.443 4.127 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C(=O)NC1=S 408903780 YYHJBKHIRUNKRG-PXLXIMEGSA-N 428.513 4.232 30 40 IIEB CCOC(=O)c1sc(N/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)c(C#N)c1C 830818 WCTVDJYSNVPEOB-MHWRWJLKSA-N 428.901 4.477 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c1 6137195 AREDTRPRKHCILQ-XMMPIXPASA-N 448.519 4.319 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OCC)c3)C(=O)N2C)cc1 9076242 JBSXCHUVXIMNKL-ZQRXGZGKSA-N 426.494 4.201 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@H](c4cccc(Cl)c4)CC3=O)Nc3ncnn32)cc1OC 9347943 HHJVYXMYVBKPFU-NYHFZMIOSA-N 436.899 4.364 30 40 IIEB Cc1c(CCC(=O)Nc2ccc3oc(=O)ccc3c2)c(O)n2c(nc3ccccc32)c1C#N 9531078 SKROQAWOCYSQRP-UHFFFAOYSA-N 438.443 4.051 30 40 IIEB COc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)Nc1ccccc1Cl 9612718 QAJUNOIWRNZSPY-UHFFFAOYSA-N 441.896 4.273 30 40 IIEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC 9846637 YRWBCVWGWDDSFG-LFIBNONCSA-N 429.270 4.120 30 40 IIEB CC[C@H](C)c1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2OC)cc1 13097215 NXRNJJYEXOURIJ-XLFQKYORSA-N 438.549 4.447 30 40 IIEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 13880006 ONNPMZFOEPZNHY-COPMAWBXSA-N 427.526 4.074 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648411 PURYDSAAMAHPBA-UZUQRXQVSA-N 426.476 4.070 30 40 IIEB C=C1[C@H](OC(C)=O)[C@]23CC[C@H]4[C@]5(C)CCC[C@@]4(C=[N+](CCOC(C)=O)C5)[C@H]2C[C@H]1CC3 103917938 ZTNZVFHXOIOAST-FLDUDOQDSA-N 428.593 4.137 30 40 IIEB CCCCOc1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 408600918 HEWCUYAPHOIGBQ-PLRJNAJWSA-N 437.592 4.477 30 40 IIEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)ccc1OC 408895891 IXTUBDXKBFBEDA-UHFFFAOYSA-N 425.525 4.154 30 40 IIEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC 409230096 BKJRRHASEUBSDF-RVDMUPIBSA-N 442.331 4.095 30 40 IIEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)c1 2388107 JBKVDXRHBRBQBS-JFLMPSFJSA-N 436.475 4.310 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccc(Br)c1)c1ccco1 3224777 YSIBOFZKLGBRLE-KRWDZBQOSA-N 425.238 4.220 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1 3485626 KFKAQPLYDIYAAB-HNNXBMFYSA-N 428.558 4.038 30 40 IIEB CCOc1ccc2nc3c(cc2c1)CN(C[C@H]1CCCO1)/C(=N\C[C@H]1CCCO1)S3 4858464 MCOSBFAMNGORSC-VCFAFQNUSA-N 427.570 4.255 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1OC 6279759 JUBGQCAQJMWQES-JOCHJYFZSA-N 431.444 4.192 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cccc(F)c1 9289914 NJPARKWPEMVSMO-UHFFFAOYSA-N 428.489 4.018 30 40 IIEB CC(=O)Nc1cccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1 9507230 KRWSRRXGGAZZQX-UHFFFAOYSA-N 429.505 4.357 30 40 IIEB C=CCn1c(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)nnc1-c1ccncc1 12972679 QJEALLPEECSYAV-UHFFFAOYSA-N 436.566 4.483 30 40 IIEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(O)c(I)c1 14011342 LKUBQXGNDBJDKL-RIYZIHGNSA-N 440.237 4.028 30 40 IIEB N#Cc1cc(Cl)ccc1NC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 14361002 ALGDMCOPQPYXBG-UHFFFAOYSA-N 432.933 4.420 30 40 IIEB N#C[C@@H](C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 6101401 ZKQOWLYMBHLYLI-IXDOJHRFSA-N 448.548 4.017 30 40 IIEB C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2sc(C)c(C)c2c1=O 8431699 FUWRTORUVMLHNO-UHFFFAOYSA-N 443.638 4.438 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4ccccc4)n3C)c2C#N)C1 8719654 ZWUBJYFGKNRGIJ-CQSZACIVSA-N 437.594 4.195 30 40 IIEB COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(CCc2ccccc2F)C1=O 9846292 GCCVMLQTZXQUFN-WJTNBJAWSA-N 436.867 4.481 30 40 IIEB C#CCOc1ccc(CN2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OCC 19532195 JTFBZADIOAGAIE-UHFFFAOYSA-N 434.584 4.169 30 40 IIEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20219455 JUWASCMQUVHRSZ-QFIPXVFZSA-N 440.515 4.143 30 40 IIEB CCc1cccc2c(C(=O)[C@H](C#N)C(=O)CCn3cnc4sc(C)c(C)c4c3=O)c[nH]c12 102773984 SUTXFCVSLSMSID-QGZVFWFLSA-N 446.532 4.100 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 102858200 LSTIYOXTSWLBEL-MRJHHRETSA-N 442.943 4.112 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 408807155 OIXWZYWHWALGNF-OVCLIPMQSA-N 447.274 4.233 30 40 IIEB C=CCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2264659 VRRLHRCKHFFIIZ-KBKYJPHKSA-N 439.306 4.272 30 40 IIEB CCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1=O 3251790 SCGVTAZSAALBIZ-QMMMGPOBSA-N 443.794 4.109 30 40 IIEB aggregator C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 6234518 ZHYIFGKGRNYRSO-QFBILLFUSA-N 428.602 4.447 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8742932 GNTPFUCDOGMFOZ-FQEVSTJZSA-N 449.419 4.073 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN[C@@H]1CCCC[C@@H]1Cc1ccco1 12659947 GXZYBCLGOGIELF-BSEQINKYSA-N 427.585 4.498 30 40 IIEB biogenic C=CCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN(CC)[C@H]2CCS(=O)(=O)C2)c1=S 12764670 NPBGATJPAOVPCQ-IBGZPJMESA-N 448.658 4.031 30 40 IIEB C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2)c(OCC)c1 22110792 KKBOTLTXXNGDKN-UHFFFAOYSA-N 444.333 4.211 30 40 IIEB COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@H](C)CC5)CC2)cc1 49573969 YMGHBXFFENZGDG-WXTAPIANSA-N 442.563 4.324 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 101288040 PILJPTYWYSDKLE-LFVOPCPISA-N 436.464 4.473 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 102484508 ZSZJLZGYRFAKQY-AYWGPLOBSA-N 437.536 4.488 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 408702686 OITMLLYEDPVCQX-JOCHJYFZSA-N 439.508 4.097 30 40 IIEB CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 8951447 KAVPYHGVWJEDGG-FPQGOQEYSA-N 435.962 4.431 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl 9703953 VSWFZTCYGAXQDE-UHFFFAOYSA-N 430.913 4.244 30 40 IIEB CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1cccc(C#N)c1 14198154 QVOYUPCGRBYKIC-UHFFFAOYSA-N 434.546 4.293 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015479 HRKAQMOBSVTDRU-XMMPIXPASA-N 443.522 4.217 30 40 IIEB C=CCc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)cc(OC)c1OCC(=O)O 59248414 UQEGLPULKARKDV-UNOMPAQXSA-N 438.505 4.087 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 101288231 VMUWWNDWSDNALK-JBCNATCCSA-N 432.501 4.330 30 40 IIEB CCOc1ccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc1 408727451 YQPCOPIZOXYNKN-KOEQRZSOSA-N 425.496 4.047 30 40 IIEB CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/O)(c5ccccc54)[C@H]3C2=O)cc1 712099 BLFGYNNFNVQHRM-FYKNVYQJSA-N 438.483 4.096 30 40 IIEB N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1C#N 868199 VJNOYFOQAVCPHZ-UHFFFAOYSA-N 427.372 4.170 30 40 IIEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)C(C)(C)C)C(F)(F)F 2381398 NIJQFZMLRAOWNH-JOCHJYFZSA-N 436.474 4.135 30 40 IIEB C/C(=N\c1ccccc1S(=O)(=O)O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 4701079 RBHANKNTSQBSMZ-BUVRLJJBSA-N 434.473 4.084 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nccs2)cc1OC 6282463 OHQVHZWNVHOHMQ-SFHVURJKSA-N 440.452 4.082 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 9009001 QXUXGACSTRYEJZ-OAQYLSRUSA-N 432.501 4.486 30 40 IIEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccc(Br)c1 9292935 CYENTUMVUFIAHT-RGVLZGJSSA-N 425.315 4.269 30 40 IIEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)n1 9466373 GDBWOCLUNXJCBT-MRXNPFEDSA-N 448.529 4.399 30 40 IIEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccoc1C 9589107 AYWXHWQDNZMWFS-UHFFFAOYSA-N 428.514 4.129 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 11869195 YGURREBNYMNOOA-CFRMEGHHSA-N 444.439 4.360 30 40 IIEB biogenic N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1 12621133 XDAMSTXHIDYCCQ-UHFFFAOYSA-N 428.513 4.451 30 40 IIEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O 12629508 MKJVBZQQDXDFQI-UDWIEESQSA-N 429.457 4.284 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(=O)OC)cc1 15920396 PYMKFFVXAQAATB-JOCHJYFZSA-N 444.572 4.050 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)cc(OC)c1OC 16692638 AHAPLXMMRMQVEQ-MHWRWJLKSA-N 449.326 4.367 30 40 IIEB C=CCSc1nnc(CN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1 16755359 BAUBPKUOKYMFGO-UHFFFAOYSA-N 426.501 4.495 30 40 IIEB N#Cc1cccc(NC(=O)NC[C@H]2CCC[C@@H](CNC(=O)Nc3cccc(C#N)c3)C2)c1 18167944 GNBAPSOFABTQMN-BGYRXZFFSA-N 430.512 4.180 30 40 IIEB COc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105929 LPPZMOLXFPREGK-LZYBPNLTSA-N 437.290 4.497 30 40 IIEB COc1cccc(/C=N\C(/N=C/c2cccc(OC)c2O)c2cccc(OC)c2O)c1O 104275798 QYOVXBVXFAJHQH-KGRJIBJCSA-N 436.464 4.066 30 40 IIEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1O 409293927 KBWBGIVYXZLCMT-UHFFFAOYSA-N 441.443 4.415 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409340077 QBOFSDSNVAATIC-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB COc1cc2c3c(c1)[C@](c1c(O)[nH]c4ccccc14)(C(C#N)C#N)C(=O)N3C(C)(C)C[C@H]2C 2236702 CRGRALFVQJHCPO-PTFIGZPYSA-N 440.503 4.464 30 40 IIEB N#CCCN(C(=O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)c1ccccc1 8819279 VZEVXOXCHSIYJE-XDJHFCHBSA-N 439.537 4.364 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)s1 9013974 QQYRAEHJALHKEE-HNNXBMFYSA-N 427.482 4.182 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1 9670185 QRSJHAXYYDLANT-UHFFFAOYSA-N 435.549 4.386 30 40 IIEB C=CCn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12766789 WZGCFLGEUZZFTP-DUXBZUBYSA-N 437.609 4.396 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1Cl 102543923 OKGVQKXDGDFSBJ-JBCNATCCSA-N 442.943 4.112 30 40 IIEB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)nc1 103965919 PJKSSPGZEIJMCN-INIZCTEOSA-N 441.516 4.080 30 40 IIEB C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1 408703562 SVRRQXKCMLNBPR-UHFFFAOYSA-N 428.554 4.377 30 40 IIEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1 408930921 DVJNUJVWWSFROK-BUVRLJJBSA-N 434.452 4.378 30 40 IIEB C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409026140 HIQBBHIJGGYPIZ-GOSISDBHSA-N 449.532 4.338 30 40 IIEB CCOC(=O)COc1ccc2ccccc2c1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409035725 KAVFMPLLWULLDX-JQAMDZJQSA-N 440.315 4.496 30 40 IIEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc3c(cc2Br)OCO3)C1=O 9323286 RYWBVOFHVMKLDB-UBKPWBPPSA-N 443.278 4.286 30 40 IIEB CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OCc1ccc(C(=O)OC)o1 9613276 GLWWBRFLHQHFKE-ZMOGYAJESA-N 438.436 4.188 30 40 IIEB CCCOc1ccc(Br)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 9970890 FXWYMLAVXJPJQI-SFHVURJKSA-N 431.334 4.488 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccco2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671549 AQRXKQNMOFRSCL-UHFFFAOYSA-N 436.903 4.262 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)Oc1ccccc1 32604389 XBENRIVTKBZFAD-OAHLLOKOSA-N 438.509 4.064 30 40 IIEB O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 100439940 WQPWZAHAWXTLGF-WOOAAIBNSA-N 435.277 4.470 30 40 IIEB N#CCCC[C@H](NC(=O)NC[C@@H](O)COc1ccc(C(F)(F)F)cc1)c1ccccc1 1564832326 MAAOSFRYIHWLCK-QUCCMNQESA-N 435.446 4.179 30 40 IIEB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C#N)oc3ccccc23)ccc1Cl 3418982 HCFRWVVXZJPRLP-UHFFFAOYSA-N 431.901 4.241 30 40 IIEB COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)c1 12418750 XUUDJFLKDVVEIB-BJMVGYQFSA-N 448.910 4.341 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)n1 13114747 RHFZUMZNWYPXNH-HNNXBMFYSA-N 434.550 4.495 30 40 IIEB C=CCn1c(CNc2c(C)cccc2C)nn(CC(=O)Nc2cccc(OC)c2)c1=S 16768772 DTMOFYGJMVBZSM-UHFFFAOYSA-N 437.569 4.476 30 40 IIEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1 18246131 ALJKTYDBOJYIPS-LQUAGZSJSA-N 446.532 4.251 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 20233257 AFAQVINQFPVGNX-FQEVSTJZSA-N 428.554 4.067 30 40 IIEB CCOc1ccc([C@H](C)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 30586913 UEORKTIQDNGVAJ-INIZCTEOSA-N 434.496 4.299 30 40 IIEB CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)n1 40040122 UCCOMCTUOYIXQR-MRXNPFEDSA-N 438.553 4.240 30 40 IIEB O=C(O)[C@H](/N=C(\O)CCCCC/N=C(\O)N1CCn2c1nc1ccccc12)c1ccccc1 82059760 YCKLUOVLDFYRCC-OAQYLSRUSA-N 449.511 4.113 30 40 IIEB biogenic COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1 102563169 WQBGYEMABGEJMZ-JBCNATCCSA-N 430.416 4.230 30 40 IIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223275642 WXBUQWHAXSYEHV-SANMLTNESA-N 442.559 4.180 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 244659609 HFROJLWGUORVJS-CSCWZEDUSA-N 432.907 4.306 30 40 IIEB CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1OC 408710232 UBXZXNMSVKSGTQ-UHFFFAOYSA-N 439.556 4.040 30 40 IIEB C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 2353396 UGJZNDZONZXOKK-NRFANRHFSA-N 426.520 4.425 30 40 IIEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Cl)cc1 13898703 FNNZJJQHJXCQNU-LTRAUPRXSA-N 431.901 4.018 30 40 IIEB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1C#N 14152681 YSIQDTAUYDBSDW-UHFFFAOYSA-N 445.907 4.272 30 40 IIEB O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)c1ccc2c(c1)OCCO2 15953159 BECOSDFVPDUNNN-UHFFFAOYSA-N 431.434 4.328 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C 21609780 PKJQZIHXAWZWGT-UHFFFAOYSA-N 438.553 4.474 30 40 IIEB CN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S/C1=N/c1ccccc1 100297199 MCRMGMAVRSKCHK-OZZFTROTSA-N 447.310 4.146 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 102875138 RSRUQVSEKUETJZ-YDJIHCHBSA-N 439.874 4.188 30 40 IIEB C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 409092874 WLMNFQILTLGGJZ-FBKCMUNRSA-N 440.384 4.394 30 40 IIEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 3433300 SGMLUTQRGKVKCI-UHFFFAOYSA-N 425.784 4.175 30 40 IIEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 8927008 LAWQXQCFQPXNQC-WPWMEQJKSA-N 447.502 4.439 30 40 IIEB CC(=O)c1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1 20558901 MUJDBARCGVLKDD-HZHRSRAPSA-N 432.501 4.375 30 40 IIEB CN1/C(=C\C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)C(C)(C)c2ccccc21 102854148 CZUSOWWBMFVUKB-UNOMPAQXSA-N 427.430 4.240 30 40 IIEB COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1 224059882 LMIGFZMFIUFXNQ-UHFFFAOYSA-N 435.505 4.123 30 40 IIEB C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccc1 9191282 KSHDIBFAENZSDV-UHFFFAOYSA-N 434.550 4.380 30 40 IIEB COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OC 10118734 DSJBLPCRUVARBA-KEBDBYFISA-N 430.673 4.086 30 40 IIEB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(CC#N)cc4)c(=O)c23)cc1C 14122903 LGUVRKTVAAVCGC-UHFFFAOYSA-N 428.517 4.447 30 40 IIEB C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1 15306045 GFWGPOKMUZBRMM-YQMDHOPXSA-N 429.929 4.495 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccncc1 16788646 WRGUCRGVQITUNT-UHFFFAOYSA-N 444.358 4.410 30 40 IIEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2)cc([N+](=O)[O-])c1O 18196118 XHSFICOAOKXBKY-OAQYLSRUSA-N 446.463 4.368 30 40 IIEB O=C(C[C@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 21224407 ILDAOVZGKUERJP-CYBMUJFWSA-N 431.823 4.068 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 102512067 WTGJDZASVJNKNH-WOOAAIBNSA-N 436.489 4.100 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1 253562995 DXWVBGBJMWBCKU-DEOWJFDFSA-N 437.293 4.096 30 40 IIEB CCOc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1I 408904920 QJGXYORQBKGHLT-WQRHYEAKSA-N 425.295 4.010 30 40 IIEB Cc1cc(/C=N/c2cccc(Br)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408965967 KMFBHTIQLCVJBF-WSDLNYQXSA-N 432.343 4.255 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2 408977556 WQMQUDOEMAYTPL-MRCRVKHKSA-N 437.839 4.039 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OC 409064824 GPFPIUDTRCHTAV-LICLKQGHSA-N 440.883 4.061 30 40 IIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC(C)C)nc(=O)c32)cc1 4150299 FOCHCPWERKKZGY-QGZVFWFLSA-N 425.554 4.480 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 9186478 OTHPRVGTQFYIBQ-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(C#N)c2)c1 9612736 AXLURDSYGFZZQF-UHFFFAOYSA-N 435.505 4.034 30 40 IIEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 9846327 VCUOQARQCMYECF-COPMAWBXSA-N 427.526 4.074 30 40 IIEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)C1 12569655 VDSJJBVEFWGDNG-GASCZTMLSA-N 431.945 4.131 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 13843744 CHNFSKRPPBBMKU-BLFRMDKKSA-N 442.562 4.105 30 40 IIEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 14135054 RWBIOYKSAAKHOV-YCIYHOANSA-N 447.412 4.455 30 40 IIEB CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)OCc3ccccc3)c2C#N)cc1 20029059 DOWKXOPRMSABAL-UHFFFAOYSA-N 444.516 4.308 30 40 IIEB Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccccc1 23079666 OGLCATJXHPTJDX-SFHVURJKSA-N 429.476 4.375 30 40 IIEB COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1OC 38653636 SHNPWOFATBMOSM-UHFFFAOYSA-N 434.471 4.118 30 40 IIEB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 59484505 HUPPOJSJQPPKAW-VUUXHMSQSA-N 427.887 4.398 30 40 IIEB C=CCN1CCN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O 72351344 YFCVOSOCFVVQRE-SANMLTNESA-N 439.559 4.149 30 40 IIEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2C2CC2)cc1 89292444 UDXBQNHJQGHXKT-XMVGPFMNSA-N 437.521 4.021 30 40 IIEB COc1cc(Br)c(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1OC 137976803 CQJMBTIDRXUUEY-GIHWDFNMSA-N 425.329 4.341 30 40 IIEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)c1 408858293 YCNCXNKRKXWXPX-WJDWOHSUSA-N 448.342 4.079 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccccc1F 2624034 KHWIZPJJZWGOAS-UHFFFAOYSA-N 431.424 4.048 30 40 IIEB CCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1OC 5234035 WDZLINMMUGXHHT-MNQDVBFDSA-N 425.554 4.211 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 9171275 DSPGQHJCPGALHF-UHFFFAOYSA-N 426.947 4.140 30 40 IIEB Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1 12421070 MNXCOWFMNJRMNM-UHFFFAOYSA-N 436.537 4.308 30 40 IIEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1cccc(C(F)(F)F)c1 13423922 GCJOPHAXHGHMAZ-LIDWSNAKSA-N 425.407 4.435 30 40 IIEB COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13552059 JGZRINNKRWTTRN-HTAPYJJXSA-N 430.460 4.433 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)cc1 20193440 IKYVWUOYBWWPDQ-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20263901 PAYLZSPKYZBHQL-JOCHJYFZSA-N 438.524 4.155 30 40 IIEB C=CCn1c(COc2ccccc2F)nnc1SCCC(=O)Nc1ccccc1F 24830842 RATURIQDILGEEX-UHFFFAOYSA-N 430.480 4.442 30 40 IIEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)C1(c2cccc(F)c2)CCC1 25501233 JAZRXQYKRURYCJ-UHFFFAOYSA-N 443.544 4.137 30 40 IIEB N#Cc1ccc(NC(=O)CN2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1Cl 58160115 NJQPQHSENVAAGS-MRXNPFEDSA-N 439.878 4.219 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCc2ccccc2)cc1OC 102801717 JHXGSQPXEZCNIZ-NXLSWJSLSA-N 443.499 4.368 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702645 MXRPFTVZCVVGFK-NRFANRHFSA-N 438.480 4.297 30 40 IIEB C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1 2625948 JNNHGQYCMWYGAC-UHFFFAOYSA-N 429.590 4.145 30 40 IIEB CCOc1cc([C@@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3ncnn32)ccc1O 6600465 HVTIVEVFQSGPIZ-OYHNWAKOSA-N 436.899 4.452 30 40 IIEB CCOc1cc2c(cc1CNC(=O)CSc1nc(C)c(C)c(C)c1C#N)O[C@H](C)C2 7097476 WYBTVANWZIFLHK-CYBMUJFWSA-N 425.554 4.009 30 40 IIEB N#CCCN(CCC#N)C(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 9249153 BICGSUJESDVUQM-UHFFFAOYSA-N 437.956 4.486 30 40 IIEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cccc(C)c3)c([N+](=O)[O-])c2)cc1 9493630 ITPIVMDPPFGSHW-HYARGMPZSA-N 440.481 4.159 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@H]2c1ccc(O)cc1 44859188 FGFJHRKUVXEKGO-QFIPXVFZSA-N 428.492 4.499 30 40 IIEB N#Cc1ccc(NS(=O)(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc1Cl 95977818 XGXFTVBAYAXOCR-UHFFFAOYSA-N 436.814 4.429 30 40 IIEB O=C(O)c1ccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)o1 408542395 JBHMXUKHMZSWIU-LSHDLFTRSA-N 449.379 4.243 30 40 IIEB CCc1nnc(S)n1/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1 408874241 ALPAZHFBINTNBO-SSDVNMTOSA-N 442.342 4.225 30 40 IIEB C=CCc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(OCC)c1O 409058369 XJANKOBOMFUEKS-CDYFAGBUSA-N 438.505 4.451 30 40 IIEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1cccc(F)c1 409067307 QCDWWWXXICBQQD-UHFFFAOYSA-N 428.456 4.261 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1Cl 409200005 GLPNVSDWFDKLHF-IIMQCXAKSA-N 434.945 4.342 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] 409316025 KGEDCOJLYZNXRH-LBPRGKRZSA-N 429.274 4.463 30 40 IIEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCC2CCCCC2)c1 3293613 QXGDMUZPTCAPGJ-UHFFFAOYSA-N 446.576 4.323 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 8994285 IKMGINFRJSZFPG-JOCHJYFZSA-N 438.487 4.255 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@H](/C=C/c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1 9130558 VOQQNNDPEMNPGA-FCHMQAOLSA-N 428.492 4.257 30 40 IIEB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)[C@H](C#N)c1ccccn1 9283004 HTCDOZAECKEFBQ-MRXNPFEDSA-N 431.835 4.034 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnnn2Cc2ccccc2)n(C2CCCCC2)c1C 9577805 LRTSBQCAMTVZJH-UHFFFAOYSA-N 449.584 4.247 30 40 IIEB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2cccc(C#N)c2)cc1OC 10037820 RQLFVHLXZVORGV-FQEVSTJZSA-N 446.532 4.427 30 40 IIEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 12346791 CHBDDRGXJYVQRI-OAQYLSRUSA-N 428.536 4.432 30 40 IIEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)S2)cc1 15229886 YTWIRGUKSGAOAG-DHDCSXOGSA-N 435.299 4.064 30 40 IIEB COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C)C3)cc1OCN1CCOCC1 20057902 AKTALQBKZQDCOU-FRQJIFLKSA-N 425.554 4.172 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20233503 AGQFLYNNDHTZPT-OAQYLSRUSA-N 440.927 4.045 30 40 IIEB CCn1c2ccccc2c2cc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)ccc21 36235200 FQAKGIKBMNKGHU-UHFFFAOYSA-N 426.505 4.266 30 40 IIEB COC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)c(C#N)c1C 57313277 FNBQHBVTUCATAM-UHFFFAOYSA-N 437.315 4.273 30 40 IIEB COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)c1 59249475 WOQSLCAMNIUZBS-BRJLIKDPSA-N 434.448 4.336 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccnc3)ccc2O1 102735386 OARTZQAHLGQFRQ-KZVIGXRYSA-N 426.472 4.027 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1Cl 102800693 GHIMZBNLATZDCI-WOOAAIBNSA-N 442.830 4.410 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1 102894531 VPVBTROYTJAODX-ZHHPLPSFSA-N 436.552 4.237 30 40 IIEB CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12 2337227 PQQAPOQFKYTADC-UVHMKAGCSA-N 434.931 4.478 30 40 IIEB COC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 3278256 MOJJRGQKQDTINI-GDQCRLHRSA-N 426.538 4.073 30 40 IIEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1 3649041 BKRWGRZZAWASRN-XLNRJJMWSA-N 447.560 4.500 30 40 IIEB C=CCn1c(C)cc(-c2csc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)n2)c1C 8880814 LOFBANPEYUAFCP-UHFFFAOYSA-N 429.567 4.211 30 40 IIEB C=CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 9216319 PPGSUBVPZUEOGQ-QNGOZBTKSA-N 431.448 4.236 30 40 IIEB O=C(/C=C/C1=N[C@H]2C=CC=C[C@@H]2N1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 12562424 ZPUVJZNDCUXXBJ-DSJWGCTQSA-N 427.891 4.452 30 40 IIEB CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccccc2OCc2ccccn2)C1=O 12778282 UJFGMPUFIRSPKU-JWGURIENSA-N 442.471 4.488 30 40 IIEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 12843341 KRZYLSWMXYWUJU-UHFFFAOYSA-N 436.566 4.069 30 40 IIEB COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1 13389028 YLGYXTQDFDHSAO-DHDCSXOGSA-N 434.271 4.258 30 40 IIEB C=CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19015582 XTVUWVLCLLYHDH-LOSJGSFVSA-N 446.591 4.328 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 19860512 OIDSNTCGGAHWOM-GOSISDBHSA-N 448.972 4.085 30 40 IIEB COc1cccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c1 20575601 LLQLTCORROPRBB-UYRXBGFRSA-N 426.519 4.243 30 40 IIEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504278 GAYWLPQRQFZFML-ANUZPMASSA-N 444.578 4.271 30 40 IIEB C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C1 32765212 WRUPKMHBDWBHDQ-WHSLLNHNSA-N 438.528 4.290 30 40 IIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC#N)c(Br)c3)C2=O)s1 33470132 JSLILMBNMNYKJH-WZIRQDFCSA-N 449.355 4.183 30 40 IIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 59105945 UWJJKGKDLCWEQA-XDHOZWIPSA-N 444.484 4.058 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccccc1F 102928356 NYEYQIOCBWSAJB-WOOAAIBNSA-N 445.560 4.053 30 40 IIEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCc3ccccc3C#N)C2=O)cc1 408782672 IMVGXIDEPQHAIF-HYARGMPZSA-N 437.455 4.112 30 40 IIEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1Cl 409351133 WINLIAWEXOYHOO-ZDLGFXPLSA-N 441.896 4.226 30 40 IIEB C=CCN1C(=S)N(c2cccc(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 1441713 BQYJIUKJPVUKKB-LJQANCHMSA-N 443.956 4.256 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc(C)c(C)c2c1=O 2368692 HBLGUZAJIQVVGE-UHFFFAOYSA-N 429.567 4.390 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C(\CSc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 5179858 JSYSROOJROVYSN-QURGRASLSA-N 441.534 4.378 30 40 IIEB C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cc2ccccc2o1 9302813 YTCQULXULKNPJB-UHFFFAOYSA-N 438.538 4.337 30 40 IIEB N#CCCn1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccccc21 9469508 NXTUEWNKAOUYJT-UHFFFAOYSA-N 432.461 4.309 30 40 IIEB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)o2)cc1 9883271 HCNIPRXULDADBC-UHFFFAOYSA-N 435.455 4.212 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(C(=O)O)cc1 12347225 OVLHGLNVEDEYLY-LJQANCHMSA-N 429.476 4.064 30 40 IIEB Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)c2cccc(Cl)c2)n1 12407269 SDSQAJQPDUQPQU-UHFFFAOYSA-N 446.942 4.478 30 40 IIEB Cn1/c(=N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)sc2ccccc21 12569990 NXPGCTFLUHULKJ-SMKLJPHJSA-N 435.578 4.135 30 40 IIEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)Cc1ccc(Cl)cc1Cl 14928565 WLGMWWUEIQEKMY-UHFFFAOYSA-N 437.371 4.390 30 40 IIEB CC(C)CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 21722527 AGYBTMKVPFDEDO-VWLOTQADSA-N 435.524 4.339 30 40 IIEB Cc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] 100005757 KHPDRDURNCBRAY-DARPEHSRSA-N 444.407 4.030 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 102797413 DZKMCVKXYJVOOL-MOBKVPTQSA-N 432.451 4.241 30 40 IIEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1 408573956 UGAXXOHDWZZTQR-OAQYLSRUSA-N 438.509 4.097 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC 2142784 SMSNXIJYHIUNRD-PILJQMSFSA-N 439.917 4.291 30 40 IIEB N#CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1 3321879 RGDVNAPFIWMMHD-UHFFFAOYSA-N 431.945 4.075 30 40 IIEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccnc2)cc1 5920408 PWAOBINTWFBRCR-LJQANCHMSA-N 434.473 4.103 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C#N)cc2)ccc1Cl 5941306 JBWUFNXLOUGZME-UHFFFAOYSA-N 441.896 4.273 30 40 IIEB O=C(Cc1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 9553933 MQVKEAIXDUFCIP-QGZVFWFLSA-N 448.338 4.387 30 40 IIEB COc1ccccc1N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 9797653 ITQFCMWXVGPVEE-UHFFFAOYSA-N 438.597 4.048 30 40 IIEB N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2F)CC1 12418619 UUONDCCZHNNCNQ-JXMROGBWSA-N 436.874 4.472 30 40 IIEB Cc1cccc(-c2nnc(S)n2CCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1 12781860 YZDSNEZSSPWBKW-UHFFFAOYSA-N 444.482 4.119 30 40 IIEB COCCN1C(=O)CS/C1=N\c1c(C)nn(Cc2ccc(Cl)c(Cl)c2)c1C 17095328 JGVYHONOFJKDOY-UZYVYHOESA-N 427.357 4.064 30 40 IIEB Cc1nn(-c2ccccc2)c(O)c1/C=N/CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F 18271639 MJSSZPGVSZELAS-WYMPLXKRSA-N 433.390 4.344 30 40 IIEB C=CCn1c(-c2ccoc2C)nn(CN2CCc3cc(OC)c(OC)cc3C2)c1=S 24765399 QUFLCCNPUMYXAB-UHFFFAOYSA-N 426.542 4.202 30 40 IIEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(F)cc2F)cc1 58306426 SUOFIXIKGHXPIB-LJQANCHMSA-N 427.403 4.021 30 40 IIEB N#Cc1ccc(CCC(=O)N2CCC(N3CCC[C@H]3COCc3ccccc3)CC2)cc1 217598482 SNLKJVKTGAOMAV-SANMLTNESA-N 431.580 4.163 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 220737295 YLIRONPNQDWUQF-HXUWFJFHSA-N 436.961 4.397 30 40 IIEB COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C1=O)OCO2 254707020 LGVFZNPAUPYVNH-RONDTCQDSA-N 438.505 4.207 30 40 IIEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 408899913 RWLYMBUPUSKJSM-VXLYETTFSA-N 427.329 4.126 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1 909495 MTDLULBPFFSKIT-IVZQSRNASA-N 439.533 4.387 30 40 IIEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 2450340 ATEXEDQNBZHBJZ-UHFFFAOYSA-N 430.480 4.361 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 9293125 HZOUEEKYRRUBBJ-LJQANCHMSA-N 434.473 4.006 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(-c2cccc(F)c2)c1C 9872157 QBVHEKWSOFQBCA-UHFFFAOYSA-N 438.532 4.154 30 40 IIEB Cc1sc(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)nc1-c1ccccc1 13577391 GMIJPMKOOGDSFI-UHFFFAOYSA-N 446.561 4.447 30 40 IIEB COc1cc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C)N(C)C2=O)c(OC)cc1Cl 103834789 RJBSNLXIAGOERZ-YQMDHOPXSA-N 447.944 4.256 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)c1 225935778 KLGPKLZSKYWVSX-UHFFFAOYSA-N 447.560 4.199 30 40 IIEB COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc(OC)c1O 253404154 HRWUCBPYVWTHLA-GVLJNOETSA-N 444.439 4.467 30 40 IIEB CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(C)cc3)no2)c(C#N)c1C 408637147 FXSOWESTRMOCSV-UHFFFAOYSA-N 442.522 4.194 30 40 IIEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 409007760 QRTQGKHHJLLWBZ-WQRHYEAKSA-N 434.429 4.235 30 40 IIEB COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 625900 NKOQGSBHIYYSRF-NMXNWIABSA-N 431.444 4.172 30 40 IIEB COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 626666 GUKDKEPRCDDOHV-QFIPXVFZSA-N 441.524 4.166 30 40 IIEB C=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C)cc2C)c2cc(Br)ccc21 8920502 WQDVEZMKIRVDHJ-JOCHJYFZSA-N 428.326 4.368 30 40 IIEB C[C@@H](Sc1nnnn1-c1cccc(F)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727994 ARCAOGBRFXKOBP-GFCCVEGCSA-N 442.545 4.123 30 40 IIEB CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\c1ccccc1)N1CCCC1 12563497 MTPJVZPWDAHQSD-XUTLUUPISA-N 437.359 4.079 30 40 IIEB CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3CC(C)C)cc1 12566138 TYWGBUDKGAEYQC-GOSISDBHSA-N 439.581 4.115 30 40 IIEB CCC[C@@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O 13598439 OUSRUVHNFBYOMD-HVAUEGPVSA-N 441.553 4.347 30 40 IIEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1[C@H]1COc2ccccc2O1 14249559 JKIUDDWQZYXCMC-HRAATJIYSA-N 448.548 4.047 30 40 IIEB CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1 20573466 IIIJOUVCTJMMOQ-RXVVDRJESA-N 433.533 4.024 30 40 IIEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 101621124 LRULAPGAORFRHI-HOGKFDNTSA-N 442.427 4.424 30 40 IIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)ccc1OCC(C)C 102175608 COPGVQXULAJAAS-JBCNATCCSA-N 442.581 4.075 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)o1 102546029 UCADQYKTZXBVJF-ZHHPLPSFSA-N 445.471 4.024 30 40 IIEB C=CCc1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)cc(OC)c1O 409023545 YJXPZTZMKPSREK-XMHGGMMESA-N 436.533 4.083 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2OC)C1=O 409053046 JNXBLKSHYIKWQS-ATVHPVEESA-N 443.908 4.210 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(Br)cc1 2487248 USJYASSBLOBEMQ-HOCLYGCPSA-N 435.343 4.217 30 40 IIEB C=C1[C@H](OC(C)=O)[C@]23CC[C@H]4[C@]5(C)CCC[C@]4(C=[N+](CCOC(C)=O)C5)[C@H]2C[C@H]1CC3 5857102 ZTNZVFHXOIOAST-LXQFABNRSA-N 428.593 4.137 30 40 IIEB N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)CCCC1 8775373 PDCIKELECDSUHC-UHFFFAOYSA-N 438.940 4.084 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)c(OC)c1 9423861 ZFPHQDHXRNTNCO-KSEXSDGBSA-N 430.460 4.067 30 40 IIEB CCOc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCC(=O)OC 9907466 WUWDVKCLEICAOK-UDWIEESQSA-N 440.521 4.146 30 40 IIEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 13842009 NNEBLZWTSNMCSS-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB CCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198443 WCGVWUSCSVQCBL-BXKMTCNYSA-N 446.507 4.110 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 19938515 YTADPCZAAVMHQD-DEOSSOPVSA-N 448.563 4.480 30 40 IIEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 38187408 JZYDIGFMOMRZRH-FBJLLXQBSA-N 447.531 4.330 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 220198743 QKOLLYFQEQKWIX-AWEZNQCLSA-N 442.459 4.063 30 40 IIEB CN(C)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(O)c1 409298532 OLRQOSOWQXFUQH-UHFFFAOYSA-N 443.345 4.110 30 40 IIEB O=C(O)COc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406947 ZBMKDCUXNIRDOO-UHFFFAOYSA-N 433.851 4.063 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2C#N)C1 2087851 YWULBDUXRWOISC-VXGBXAGGSA-N 438.578 4.380 30 40 IIEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)c1 6512937 QREGOGPCUYKCEB-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 7097316 KHAGREZNNNQTDB-HXUWFJFHSA-N 425.554 4.352 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)s1 9453612 GPFUCSWCHYKTKU-ZDUSSCGKSA-N 433.511 4.244 30 40 IIEB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 10059099 VTKMMIFQVPYGTK-GYBKLEMWSA-N 441.483 4.131 30 40 IIEB COCCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N\c1ccccc1 15012596 UZZHNTROEXZQBA-CUNGHOPLSA-N 433.327 4.405 30 40 IIEB CCCCC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 19706426 SWYDHKQHVKSUKE-UHFFFAOYSA-N 446.595 4.234 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)cc1 20149658 KATCRBBPQUSWKR-QHCPKHFHSA-N 448.519 4.362 30 40 IIEB CC(C)(C)OC(=O)N1CCN(c2nc(-c3cccc(Br)c3)ccc2C#N)CC1 22115463 JAWIMXSOKBDFGA-UHFFFAOYSA-N 443.345 4.440 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-] 37394249 CCISTABPXVHTBI-PJJVEECESA-N 437.477 4.110 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCCCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224473104 HHBMKTDSIRNDOG-UHFFFAOYSA-N 448.588 4.426 30 40 IIEB COc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OCC(=O)OC(C)C 408602419 NKKBPXOJSKCFCQ-BRJLIKDPSA-N 439.537 4.407 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 409084328 WWWGXCOKHALONN-PIQXZSTJSA-N 432.907 4.306 30 40 IIEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(N2CCOCC2)cc1 409109161 YSZURILDWFJJHQ-AQTBWJFISA-N 444.354 4.177 30 40 IIEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](C)CC2=O)N1 19624753 ZWWGPVHKYKFHGN-GYCJOSAFSA-N 430.552 4.309 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1 20289245 JQLWNMIZPBYERW-HOYKHHGWSA-N 448.563 4.320 30 40 IIEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1nc(C)cs1 59176618 URQKZSKUWZBQGP-UHFFFAOYSA-N 429.571 4.156 30 40 IIEB Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)cnc32)cc1 2401077 LAVGFDZZGXLNTB-RWPZCVJISA-N 430.471 4.474 30 40 IIEB O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(=O)Nc1ccc(F)cc1 8709158 GDLATKPKRXCYSJ-UHFFFAOYSA-N 437.315 4.030 30 40 IIEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCCC1 12538014 GHWHCEPNKMPYID-UHFFFAOYSA-N 434.565 4.425 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O 19237446 SSARZEYIPVUPLV-DEOSSOPVSA-N 439.559 4.386 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(C)c(Cl)c2)cc1 100129471 IRJLYZFJOYIBJV-MAUKXSAKSA-N 438.911 4.132 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1 102545456 DWALJTUBOCKETF-MRJHHRETSA-N 429.428 4.020 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 102797741 ZYYJQXOTTUARKG-MOBKVPTQSA-N 432.451 4.160 30 40 IIEB C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224625048 XRQXGHNKAUVYMM-UHFFFAOYSA-N 444.336 4.478 30 40 IIEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409407120 SLQWERMJEIAIBX-UHFFFAOYSA-N 426.432 4.419 30 40 IIEB O=C(c1cc(O)nc2ccccc12)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1536954797 VSTVKMHHRYXUJN-QWRGUYRKSA-N 440.290 4.183 30 40 IIEB CCOP(=O)(OCC)[C@H](N/C(O)=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1 3199533 XEMVMCNZIOSSDO-SFHVURJKSA-N 440.458 4.152 30 40 IIEB C=CCN(CC=C)C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C 10617258 NZPNJSOHGKGQEA-UHFFFAOYSA-N 429.542 4.094 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 16310596 BDTSHEJDJZZRDU-LPYMAVHISA-N 425.466 4.469 30 40 IIEB Cn1c(=O)n(C)c2cc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)ccc21 18254786 NCQOZLXBQDXWOW-OQLLNIDSSA-N 433.320 4.075 30 40 IIEB N#Cc1ccccc1CSCCNC(=O)NCc1ccc(COCC(F)(F)F)cc1 32802031 FSXHVIYATLZCNV-UHFFFAOYSA-N 437.487 4.370 30 40 IIEB CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(N3CCCC3)c2CO1 71281147 JOMJITWEORECGQ-UHFFFAOYSA-N 425.916 4.320 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCCC(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 224482471 WARRSCYJLKRBOJ-UHFFFAOYSA-N 434.989 4.493 30 40 IIEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 408872600 HAPAVJZPJYWVKE-IDUWFGFVSA-N 447.310 4.386 30 40 IIEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409070743 GRAOGOWDNBAZOW-FPQGOQEYSA-N 445.500 4.159 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 3073734 NMIPIPCJLJOSOJ-HSZRJFAPSA-N 438.568 4.320 30 40 IIEB O=C(Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1)c1sc2ccccc2c1Cl 100392216 OEDHUNOCTSPFGS-HYLGSWLWSA-N 433.938 4.380 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 101288019 MMICUZSCAIRXMP-AYWGPLOBSA-N 444.462 4.407 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 104192933 INGBJXWRFMDCQU-ZHHPLPSFSA-N 437.536 4.406 30 40 IIEB C#CCOc1ccc2ccccc2c1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC 408820383 XMEQCEHZUHOHPO-UHFFFAOYSA-N 433.504 4.213 30 40 IIEB CCN1C(=O)/C(=C\c2cn(CC(=O)O)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409231746 LZXISNNPPLXKCR-KDUMPSMXSA-N 435.505 4.358 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)SC1=S 409343154 GEVBTOMDQYJYFG-YBEGLDIGSA-N 429.479 4.178 30 40 IIEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 9442064 NKRHKYCLCGBUIQ-MRXNPFEDSA-N 436.518 4.194 30 40 IIEB COc1cc(/C=N/n2cc(-c3ccccc3)nc2S)ccc1OC(=O)c1cccnc1 9635224 BHYJXAXSSNKJLD-DHRITJCHSA-N 430.489 4.344 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)ccc1O 9763877 HXWZUXUXGWBLBQ-HXUWFJFHSA-N 436.851 4.232 30 40 IIEB C=CCc1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)ccc1OC 19128196 SVKIVEGFNJQGCL-SLFFLAALSA-N 444.526 4.471 30 40 IIEB C/C(=N/NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(NC(=O)c2ccncc2)c1 19640864 TZGYQXFXEAZRLX-PKAZHMFMSA-N 444.516 4.190 30 40 IIEB COc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)cc1 32984197 JGTPTKUSXSHBQL-UHFFFAOYSA-N 449.484 4.116 30 40 IIEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)cc1Cl 58278339 NSPGITLZMGTZQT-SFHVURJKSA-N 428.901 4.178 30 40 IIEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1c1cc(C)on1 102805486 VSFMRXJNOPKLON-MOBKVPTQSA-N 448.475 4.405 30 40 IIEB C=CCN1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@@H]2CCC)C1=O 105801265 IXRXHULXHKRONE-XMSQKQJNSA-N 428.489 4.017 30 40 IIEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 245229083 MUPMHDASJHXSTR-PCEUTKKNSA-N 444.578 4.126 30 40 IIEB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1cccc2ccccc12 408535902 OZIIFEWWCBNQKP-QGZVFWFLSA-N 436.265 4.204 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc2c(c1)OCO2 1531254745 DLJHNAQYFAKUOB-OWGFIJSYSA-N 428.286 4.283 30 40 IIEB C=CCn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12766785 WZGCFLGEUZZFTP-ASXFNGKXSA-N 437.609 4.396 30 40 IIEB CCN(c1ccccc1C)S(=O)(=O)c1nnc(/N=C(\O)c2cccc(Cl)c2)s1 20486698 NKMKKOOBGIYRSC-UHFFFAOYSA-N 436.946 4.351 30 40 IIEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504358 MUPMHDASJHXSTR-MMVLSQQSSA-N 444.578 4.126 30 40 IIEB N#Cc1c(CCCNC(=O)c2ccc(-c3ccccc3F)o2)nn(-c2ccc(F)cc2)c1N 32815272 ADJKLQVJEWFQGQ-UHFFFAOYSA-N 447.445 4.227 30 40 IIEB COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2c1 44166833 LNUZLIWQZKSTHE-UHFFFAOYSA-N 434.927 4.301 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1 2137135 FBKAKBVBRFIORU-UHFFFAOYSA-N 442.581 4.499 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 2501859 KUOGWNMNCKQSLQ-LJQANCHMSA-N 433.489 4.194 30 40 IIEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 8836451 BERPWFWYRKODKQ-UQDLVMFPSA-N 441.447 4.128 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9008077 INKOBURWKMQFNY-HOGKFDNTSA-N 440.540 4.222 30 40 IIEB C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(NC(C)=O)c(Cl)c3)ccc2c1=O 12522524 DOYQODVGGGTXKT-UHFFFAOYSA-N 428.901 4.109 30 40 IIEB CC1=CC(=O)C2=C(C)C[C@H](OC(=O)c3ccccc3Br)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 12659724 NLMRMQSEMQXYRV-DJKGFLTMSA-N 445.309 4.018 30 40 IIEB biogenic COc1ccc(-c2csc(C3=C(N)N(Cc4c(F)cccc4Cl)CC3=O)n2)cc1 13570426 LUIAOWWUYDSWMD-UHFFFAOYSA-N 429.904 4.323 30 40 IIEB CCOc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 13940454 IUCOHGDOMBLBST-YYDJUVGSSA-N 429.436 4.213 30 40 IIEB C=CCN1CCN(C(=O)CC2CCCC2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O 19015654 ISJBCQRMVYPPTQ-DEOSSOPVSA-N 431.580 4.344 30 40 IIEB CCOC(=O)[C@H]1C/C(=N\Nc2ccccc2)[C@H](C(=O)OCC)C/C1=N/Nc1ccccc1 36028910 LUZLKCUFEJJPFR-DCCIBLSLSA-N 436.512 4.075 30 40 IIEB CCCCCCCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](O)c1ccccc1 98000454 XLYHLNVORVAILU-GOTSBHOMSA-N 447.597 4.279 30 40 IIEB CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N/O)(c5ccccc54)[C@@H]3C2=O)cc1 101985639 BLFGYNNFNVQHRM-CGLYZJLBSA-N 438.483 4.096 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1 102553510 PDYGENPPXQAOPY-HOGKFDNTSA-N 439.508 4.029 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC 106759111 CYAOFKLGKABGTG-RGEXLXHISA-N 443.908 4.476 30 40 IIEB C=CCOc1cccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)c1 224415404 SZIQOEDWBTVYIH-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB CN1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1 408797581 RZYFVLNRUFAHNI-LBVWADOBSA-N 433.283 4.087 30 40 IIEB C/N=C1/S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C(=O)N1C 408847953 XDKYTGYSNPXEEI-PQUPTFKKSA-N 433.892 4.029 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c1 8384159 COMDFXGKMAHJFM-OAQYLSRUSA-N 425.456 4.005 30 40 IIEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)S2)cc1 8445246 RVSFNOLIDXLKEZ-CXUHLZMHSA-N 447.310 4.113 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC 8877059 JOMAEHBZUXNYRX-PRVPEMPDSA-N 448.556 4.159 30 40 IIEB COc1ccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 11866358 VYNDQLUWPMXWPF-QRVIBDJDSA-N 431.444 4.338 30 40 IIEB C=CCN1C(=O)/C(=N/N=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)c2ccccc21 14359026 HYEZJGXSWSBHMT-DEAJYORDSA-N 445.500 4.332 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)Cc3csc(-c4ccccc4Cl)n3)CC2)cc1 21905755 ZTAYPTRWHCXMDN-UHFFFAOYSA-N 436.968 4.222 30 40 IIEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1F 21989397 NSCOLJHABGRCLV-UHFFFAOYSA-N 427.530 4.164 30 40 IIEB COc1cc(Br)c(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O 23484967 LGZRSLBEGUDFGW-REZTVBANSA-N 445.067 4.280 30 40 IIEB COc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1CO 100117169 UVAGNMCEZQXRBQ-OAQYLSRUSA-N 428.525 4.047 30 40 IIEB C=CCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(Br)ccc21 100874302 QGGLOXPLBIKTGG-VZCXRCSSSA-N 433.327 4.410 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 102861509 QFTPHPPIDOEECW-HVESIFNPSA-N 425.897 4.435 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 169693507 AIPDHJPPNYVCHT-XYQZQXQFSA-N 431.554 4.011 30 40 IIEB CCOC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 218225670 RZZDXXQMEMTDTL-UFYCRDLUSA-N 434.355 4.244 30 40 IIEB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)C2CCCCC2)c(C)c1 226042675 FKHOKGOMRHBCHX-UHFFFAOYSA-N 439.581 4.446 30 40 IIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1OC 837284 LWEOGRXFPIITSY-QFIPXVFZSA-N 426.509 4.158 30 40 IIEB biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 8817287 MCMDLJITHOPZIG-DEOSSOPVSA-N 448.563 4.029 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 8857520 RFOIDJZODOFUNK-KKUQBAQOSA-N 436.552 4.160 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 9167010 ZXYSICRQIRAHDO-UHFFFAOYSA-N 426.947 4.140 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 9453524 QWTGSPXRODIELI-OAQYLSRUSA-N 433.485 4.298 30 40 IIEB CCOC(=O)c1c(/N=C2/S/C(=C/C(=O)OC)C(=O)N2c2ccccc2)sc(C)c1C 10381845 UIUSDHBQLXMDJR-RIVKFTTDSA-N 444.534 4.366 30 40 IIEB C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1[C@H]1COc2ccccc2O1 13116218 OUOWQOAQRYISFS-OAQYLSRUSA-N 448.548 4.048 30 40 IIEB C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3ccccc3)CC2)C1=O 20311054 FWRLWQKPJPXRSQ-OQKWZONESA-N 435.549 4.067 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 27345120 VIHXKQKFLNBUIN-XMMPIXPASA-N 443.499 4.145 30 40 IIEB N#CC1(NC(=O)COC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)CCCC1 58167045 YPPGCHGOHLCNMN-UHFFFAOYSA-N 433.439 4.257 30 40 IIEB CCCCCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 100156967 JZQCFLSACZXGHW-UHFFFAOYSA-N 438.568 4.445 30 40 IIEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccccc1C(=O)O 100527856 USYSKAGSYWEZQY-JJIBRWJFSA-N 439.884 4.352 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1 102931793 UAMPWXRYDGAZKX-NHFXJNLRSA-N 430.932 4.395 30 40 IIEB C#CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OCC 107583724 DUXDGDZZFWSQNI-QRVIBDJDSA-N 445.313 4.157 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC 408813747 UZYRTDVMGXENBT-UKTHLTGXSA-N 447.274 4.233 30 40 IIEB COc1ccc(C(=O)Oc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 408883228 UHKRMSNVZXZFMV-LPYMAVHISA-N 436.380 4.177 30 40 IIEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)c1 2388664 SRJJCRGMFZEFCY-CCVNUDIWSA-N 435.491 4.313 30 40 IIEB Fc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)n[nH]1 9292820 HTEXXCKBGTWQES-UFFVCSGVSA-N 443.305 4.408 30 40 IIEB C=CCSCC(=O)Oc1ccc(/C=C/C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1OC 9495381 KNGGWQKGUJPAOH-JXMROGBWSA-N 442.493 4.388 30 40 IIEB CCOc1cc2c(cc1/C=C/C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)O[C@@H](C)C2 9506944 XSANQYBCMTXTPG-YRYLYKBFSA-N 441.549 4.089 30 40 IIEB N#Cc1ccc(CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 12624867 MHBPLTZMJWOCNB-UHFFFAOYSA-N 427.533 4.424 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1Cl 16805638 DNLKXDYAFLORNE-LJQANCHMSA-N 433.863 4.103 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@H](C#Cc2ccccc2)N2CCOCC2)cc1 19211930 QBTFFVZEKPTZAR-SANMLTNESA-N 446.572 4.221 30 40 IIEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1Br 19535727 CWJNXRDGNUXNTM-IBGZPJMESA-N 434.330 4.377 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2OC)c1 169948459 MPQUJLYXSSOFDI-JOCHJYFZSA-N 439.508 4.097 30 40 IIEB COc1cc(Cl)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409148583 QQAPSIWGALOWNF-PXNMLYILSA-N 437.304 4.411 30 40 IIEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)ccc1OC(C)C 8744138 GTOSMQGYTNNGIH-HSZRJFAPSA-N 436.552 4.312 30 40 IIEB COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cccc(Cl)c3Cl)S2)cc1OC 18209292 LUBDRLIYPQFDCJ-CPHRPENTSA-N 438.336 4.175 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccn2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19015216 HBRZJBIEFSGFRA-VWLOTQADSA-N 439.559 4.007 30 40 IIEB COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1 19889300 PGHVEBIGUBDQOE-UHFFFAOYSA-N 449.923 4.467 30 40 IIEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)N1C 59104966 VWPURCJZUAIEOZ-LVVZJAEZSA-N 447.900 4.368 30 40 IIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc(Br)c1O 72341368 UETSWBJJUDBBAF-YBEGLDIGSA-N 449.326 4.454 30 40 IIEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(C)c(C)c3)o2)cc1 408777278 XSHIZHNBPLCJQC-VULFUBBASA-N 447.491 4.079 30 40 IIEB CCOc1cc(Cl)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 6195726 SFURHBNXDYUKOV-HXUWFJFHSA-N 439.895 4.489 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 8738451 DFBUIBPTKYLAMI-OAQYLSRUSA-N 434.448 4.173 30 40 IIEB Clc1ccc(/C=N/Nc2nc3nonc3nc2N/N=C/c2ccc(Cl)cc2)cc1 9327717 RUQPKRYMGPWLST-VGENTYGXSA-N 427.255 4.212 30 40 IIEB CC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1 9443190 RGYVYGDEBZTTBS-NHOJBMHDSA-N 426.498 4.354 30 40 IIEB CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(Br)cc1 9850548 GIRPCKRVQFDFLG-BAOKRACBSA-N 436.306 4.178 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(N4CCCCCC4)cc3)CC2)cc1 12576208 DVESBPRNKAMAKK-SDNWHVSQSA-N 428.580 4.296 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 16732435 IGIGQNBCJLEKIC-GGAORHGYSA-N 433.504 4.317 30 40 IIEB Cc1ccc(OCc2nc(C#N)c(NC[C@@H](c3ccccc3)N3CCOCC3)o2)c(C)c1 28405403 UOJONIBOOYIWBQ-QFIPXVFZSA-N 432.524 4.228 30 40 IIEB C=CCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 46073629 MEONJWZKHMQIKB-UHFFFAOYSA-N 430.551 4.041 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)O 408816130 IWLVMWCYBFDAKC-PDGQHHTCSA-N 425.462 4.128 30 40 IIEB CCOC(=O)c1c(/N=C/c2cccc(OCC)c2OCC(=O)O)sc2c1CCCC2 409210493 JEHOOPINIKQONA-FSJBWODESA-N 431.510 4.416 30 40 IIEB Cc1cc2c(cc1C=Nn1c(C(C)C)nc3ccc(Br)cc3c1=O)OCO2 409292763 VFARANSPSOIAAA-UHFFFAOYSA-N 428.286 4.202 30 40 IIEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 714665 HNADUCGLXOESSS-IBGZPJMESA-N 426.875 4.433 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O 796033 PTQHVARRUNAAOA-JOCHJYFZSA-N 433.460 4.123 30 40 IIEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C)cc2)cc1OC 1413343 BJPWUVKKDKIGFO-QHCPKHFHSA-N 447.487 4.426 30 40 IIEB Cc1ccc(S(=O)(=O)OC[C@H](COC(=O)c2ccccc2)OCc2ccccc2)cc1 2539584 PXMMPVOAHGXZSG-QFIPXVFZSA-N 440.517 4.143 30 40 IIEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1 13002435 LPQCJSDHGZBWIG-NTEUORMPSA-N 429.476 4.137 30 40 IIEB N#Cc1c(NC(=O)CCN2CCC[C@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 14140680 ZQPJCNMHSBCFKC-IBGZPJMESA-N 437.565 4.435 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1 44858709 JLXBFOCWSURDIB-QHCPKHFHSA-N 428.492 4.474 30 40 IIEB N#CC1(C#N)[C@H](c2ccccc2)[C@H]2CS[C@@](c3ccc([N+](=O)[O-])cc3)(S2)C1(C#N)C#N 101356462 LQBXXCOLXPTDQW-KNKQGSTJSA-N 443.513 4.461 30 40 IIEB COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC(C)C 101393722 LVLOUZWLCDLTGX-UHFFFAOYSA-N 429.476 4.254 30 40 IIEB biogenic,in-vitro COc1ccc(N/N=C(/C(=O)Nc2cccc(C)c2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 102946913 NRJWHRGMXQGSKO-YYADALCUSA-N 432.436 4.201 30 40 IIEB C=CCOc1ccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)cc1 224415320 AOQATIAPHDBBRC-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB CCOC(=O)COc1ccc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OCC 408982378 XTXJDPNAKDWSAD-UHFFFAOYSA-N 431.492 4.519 30 40 IIEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C 838373 XYAHBLVGFMMMQA-UHFFFAOYSA-N 435.461 4.170 30 40 IIEB CC(C)CCCCCC/N=C(/S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8687891 OVIAQMLMUCTBFS-UHFFFAOYSA-N 427.636 4.012 30 40 IIEB CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@@H]1[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 8917870 PEDDBGCKUJLWLL-MTQZZVOLSA-N 441.568 4.475 30 40 IIEB biogenic COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)COc1ccc(C#N)cc1)CC2 9988139 SBUKMFVNKGGTPP-XMMPIXPASA-N 434.517 4.190 30 40 IIEB C[C@H](Sc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 13059537 XTGYHGQGXVFDPS-INIZCTEOSA-N 431.583 4.057 30 40 IIEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1OC 13567875 ASFXGOKSQOREET-KRWDZBQOSA-N 425.456 4.379 30 40 IIEB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)CC2)cc1 14273556 BOLHPVWTKUVXBJ-UHFFFAOYSA-N 442.494 4.221 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O 19015313 CMWDKFGMLXSCGZ-OAQYLSRUSA-N 431.561 4.139 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccc(C#N)c3)cc2)cc1C 32459656 YLTZJZPBQDGJJT-UHFFFAOYSA-N 433.533 4.248 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccc(C)cc1 33654395 OZILDIOVRQVDII-UHFFFAOYSA-N 438.553 4.012 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 102797478 ASEACWVWSUBRFR-LFVOPCPISA-N 435.505 4.180 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2ccc(F)cc2)S1(=O)=O 219187405 ZWANXGAKTKUNPI-UHFFFAOYSA-N 448.519 4.237 30 40 IIEB C#CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Cl 409118125 YXZPULAWBASIKE-FQEVSTJZSA-N 437.879 4.418 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 409280688 BXSRSLINAQQTEQ-UHFFFAOYSA-N 425.330 4.204 30 40 IIEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1F 409408080 OZOQYSKUGVEXKX-WDIJOQRFSA-N 427.479 4.278 30 40 IIEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc4c(c2)OCO4)CC(=O)O3)C1=O 1081801496 GMWAKFFXUFXOIT-CBVHTYNASA-N 442.423 4.481 30 40 IIEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC)c(OC)c3)n2)cc1 662102 YKXKQRXPVOLEIX-UHFFFAOYSA-N 435.505 4.377 30 40 IIEB C=CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Br)ccc21 8920467 KTSAJZMBEXMEOC-QHCPKHFHSA-N 440.337 4.321 30 40 IIEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(C#N)cc2)c(C)c1 9613278 WXJGIXYRBINABZ-ZVHZXABRSA-N 449.492 4.330 30 40 IIEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N2 13112490 CHLUGUFEPFZLRY-INIZCTEOSA-N 431.945 4.484 30 40 IIEB COc1ccc(OC)c(N/C(=N\c2nc(C)cc(C)n2)NC(=S)Nc2ccccc2)c1 13598581 HFGQPKKGWADGOE-UHFFFAOYSA-N 436.541 4.197 30 40 IIEB O=c1[nH]c2cc3c(cc2cc1/C=N/Nc1ncnc2scc(-c4ccccc4)c12)OCO3 16975084 WFHJZPLSFJUVRU-JQAMDZJQSA-N 441.472 4.375 30 40 IIEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cccc(C(F)(F)F)c3)o1)[C@H]1C=C[C@H]2C12CC2 408728767 TXJDRKOKHUGQQZ-ATQISFCNSA-N 426.394 4.497 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c1O[C@H](C)C(=O)O 409233864 UGUUERLXZZZZGR-HJPCULJESA-N 446.912 4.401 30 40 IIEB CC(=O)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409292816 VUVPGPPHRYQPKX-UHFFFAOYSA-N 437.297 4.273 30 40 IIEB N#Cc1ccc(Oc2ccc(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)cc2)nc1 520332614 NJFIRCBDCMTCRG-FQEVSTJZSA-N 442.523 4.083 30 40 IIEB COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC 662034 GHGKYFCBXYVKHH-UHFFFAOYSA-N 433.533 4.088 30 40 IIEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 703047 JZYDIGFMOMRZRH-YOJAFSQSSA-N 447.531 4.330 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3 3516215 BAJFQMBUXBFNLW-ZDUSSCGKSA-N 441.578 4.261 30 40 IIEB CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@@]1(NC(=O)CCC1CCCCC1)C(F)(F)F 4593499 SYKZXBRQFVGIAO-OAQYLSRUSA-N 428.495 4.412 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 12062144 FDLWVFRUZDMWAP-HXUWFJFHSA-N 428.536 4.066 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 13123352 HATRABWBOPCWJU-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 20059149 FZYZARLXOSXQHZ-IZHWHUGBSA-N 447.535 4.260 30 40 IIEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(SCCO)c([N+](=O)[O-])c1 32124811 AQSQAIOUCNIVPQ-MHWRWJLKSA-N 435.914 4.224 30 40 IIEB C=CCN1CCN(C(=O)c2ccccc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 72391027 DIMNYXQWMUHQHA-DEOSSOPVSA-N 425.532 4.078 30 40 IIEB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C\c4ccccc4)nc32)cc1 95101263 AZKLSTSOUNVANN-ZMFRSBBQSA-N 426.480 4.244 30 40 IIEB CCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O 257198772 IBLGFCZQHLJEGS-OJRDRKHASA-N 425.637 4.040 30 40 IIEB C=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409285351 NLEGZTMIDAQMAT-UHFFFAOYSA-N 442.313 4.313 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] 409318976 ZDGHEKGCHQWVAC-NSHDSACASA-N 445.273 4.169 30 40 IIEB C=CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 1531384162 FJAXIKQAKAPXEN-PCLIKHOPSA-N 426.432 4.419 30 40 IIEB C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 2320177 MMWWGWSMEWYIIP-YQMDHOPXSA-N 429.929 4.495 30 40 IIEB COc1ccccc1/N=C1\SCCCN1C(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 8825988 ZEJOVPDNMWVTRW-KXPYNAFFSA-N 427.551 4.395 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1 9065649 CCXHPSMEPBJUKA-QFIPXVFZSA-N 432.476 4.133 30 40 IIEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)c(F)c1F 14270057 PNPCMYOZEMMQFK-UHFFFAOYSA-N 443.447 4.190 30 40 IIEB Cc1cccc(C(=O)OC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1 15133997 IMUSRCSGESEAQM-GFMRDNFCSA-N 434.408 4.485 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc(Cl)c1 20309230 PLLNJFZHSTXOGM-LJQANCHMSA-N 449.334 4.229 30 40 IIEB C=CCOc1ccc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1OC 25450664 WSOIELWQIGBSCF-KRWDZBQOSA-N 437.565 4.389 30 40 IIEB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C#N)cc1 72300869 GXHOVSDYARLSNF-UHFFFAOYSA-N 445.972 4.443 30 40 IIEB O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccc(I)cc2)c1O 83328291 QZTNOXPXHDIMCL-APSNUPSMSA-N 447.026 4.418 30 40 IIEB CC(=O)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C#N)c1 225780390 DJWZARNVJSFXKY-UHFFFAOYSA-N 433.291 4.477 30 40 IIEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2cnn(C)c2)CC1 257201060 AGAKZLGEHZJUFE-UHFFFAOYSA-N 428.580 4.214 30 40 IIEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)O)S2)cc1 408527923 DIAWKZSZOTXFMQ-SXGWCWSVSA-N 447.310 4.113 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)cc2)o1 408751944 DXWVBGBJMWBCKU-WDYSCTGBSA-N 437.293 4.096 30 40 IIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)cc(Cl)c1OC 716180 DZUGVUQTGQNFII-OAHLLOKOSA-N 440.323 4.492 30 40 IIEB N#Cc1ccc(Oc2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1C#N 1312542 ZLQITTFMWJUVKT-UHFFFAOYSA-N 427.372 4.170 30 40 IIEB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 8396038 MRICFIFVSDQYGK-FYJGNVAPSA-N 425.444 4.243 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 8739797 RQOHRCQABMKTTE-HSZRJFAPSA-N 444.487 4.267 30 40 IIEB CCc1cc(SCC(=O)NCc2ccc3c(c2)OCO3)n2c(nc3ccccc32)c1C#N 9468364 HDVYGXUETWGURF-UHFFFAOYSA-N 444.516 4.059 30 40 IIEB C=CCN1C(=O)[C@@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 9908321 IHRHPZUHHAIESQ-FKIZINRSSA-N 434.717 4.342 30 40 IIEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OC 10118763 BUWGGHDQDIJVLY-SRZZPIQSSA-N 444.700 4.476 30 40 IIEB C=CCN1C(=S)N[C@@H](c2ccc(Br)cc2)C(C(=O)Nc2cc(C)on2)=C1C 10354458 CFFOPBUKYIITNW-KRWDZBQOSA-N 447.358 4.075 30 40 IIEB C/C(=N\OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1 15906591 JTEPWNNIAPRRSX-LHLOQNFPSA-N 433.577 4.423 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102530259 GOQSEFGMJBWLTD-LIBXPZIFSA-N 435.520 4.419 30 40 IIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccccc1C 409016316 TVMJYPQKKOQIFF-DHRITJCHSA-N 449.467 4.160 30 40 IIEB C=CCNC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 3361385 CTWJPLOPQLOZLZ-UHFFFAOYSA-N 443.370 4.150 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccc1OC 8900967 JWKXRHJPCFRYDT-ZHHPLPSFSA-N 448.519 4.205 30 40 IIEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)cc(OC)c3O)S2)cc1 9720881 RDYXDOPNWRCAOU-CXUHLZMHSA-N 449.326 4.454 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2c1cccc(Br)c1 14944623 JABFBWOKJPSRLZ-OAHLLOKOSA-N 439.313 4.048 30 40 IIEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cccc(C)c2C)c1=O 28538310 VNIBIACQVVSGBG-UHFFFAOYSA-N 438.553 4.494 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@H]2CC1 105509624 SRNMEHJLNUDWHV-VPUWNLJISA-N 425.282 4.240 30 40 IIEB COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1 408702984 YHSOLDXPAFQKMQ-XIQMRYHBSA-N 435.520 4.488 30 40 IIEB Cc1cc(/C=C2/NC(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409194467 LYRXMTWRJPMGHY-YDZHTSKRSA-N 426.476 4.067 30 40 IIEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 2398538 IAAWSXPXVKVPMR-MUFRIFMGSA-N 439.523 4.064 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1 2487272 RUJVXYFCTVMUCM-AZUAARDMSA-N 444.553 4.252 30 40 IIEB COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/c3ccc(Nc4ccccc4)cc3)C2=O)cc1 9265190 ZOIFYYFIAVBVBQ-XAOCGEIJSA-N 428.448 4.040 30 40 IIEB C=C(C)[C@H](O)Cc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2 14618659 ZPLRHVOLPIEMDN-GOSISDBHSA-N 436.460 4.241 30 40 IIEB biogenic,in-vitro CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1 18198611 LHTLHYZZGODYKF-NRFANRHFSA-N 433.537 4.386 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccco1 20232551 JNALMXXADPLPTM-FQEVSTJZSA-N 446.931 4.252 30 40 IIEB CC1(C)Cc2c(C#N)c(SCc3ccc([N+](=O)[O-])cc3)cc(N3CCOCC3)c2CO1 27345092 PNLJQSUTIWQVQA-UHFFFAOYSA-N 439.537 4.447 30 40 IIEB C=CCOc1c(Br)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1OC 408631799 LPUYAQZOQDKPLX-LCYFTJDESA-N 441.303 4.186 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC 408804733 GZYIESUYZZPKEJ-GZTJUZNOSA-N 440.883 4.278 30 40 IIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1 409301716 DIQRSKSMQXYAHF-UHFFFAOYSA-N 429.318 4.358 30 40 IIEB Cc1c(/N=C/c2c[nH]nc2-c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 972659 VOMDWYYCVOXVGQ-FSJBWODESA-N 436.313 4.388 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 1464715 FRXYSNGMLUBHID-QGZVFWFLSA-N 441.896 4.291 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Cl)cc1OC 6195723 SOKPRPHPPUPLHJ-HXUWFJFHSA-N 439.895 4.489 30 40 IIEB CN1/C(=C/C(=O)c2ccc(I)cc2)Sc2cc3c(cc21)OCO3 8432942 CZFHDWFDPWDYMH-IDUWFGFVSA-N 437.258 4.286 30 40 IIEB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2SCC#N)ccc1OC(F)F 9129276 AFLKNWXSSMIYAX-VQHVLOKHSA-N 448.447 4.107 30 40 IIEB CCc1cc2c(COC(=O)c3cc(C4CC4)nc(SC)c3C#N)cc(=O)oc2cc1O 10711771 MJRUZKZNKYXQHC-UHFFFAOYSA-N 436.489 4.284 30 40 IIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)cc3)oc12 20219436 BNFDBSKXDDLTTD-JOCHJYFZSA-N 448.519 4.280 30 40 IIEB N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)Nc2ccccc2Cl)CC1)OCO3 35292162 JZRKOBTVMGYKBF-UHFFFAOYSA-N 449.898 4.233 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cnn(CC)c1 36631356 YHNZFVRAJWFGLN-UHFFFAOYSA-N 437.356 4.385 30 40 IIEB N#Cc1ccccc1CS(=O)(=O)/N=C(O)/C=C/c1ccc(OCc2ccccn2)cc1 40153189 YCWWBLDBBMCZRC-JLHYYAGUSA-N 433.489 4.032 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102537260 NCSBURCBPZDFQH-ZHHPLPSFSA-N 445.519 4.184 30 40 IIEB O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCO4)C3=O)O1 524730746 VXULXAAEOQHFSJ-VXPBSYOQSA-N 428.396 4.178 30 40 IIEB biogenic COc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1OC 2155944 BMVQLZUOQILRPY-CFRMEGHHSA-N 446.455 4.442 30 40 IIEB biogenic C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1 9374295 DBDQCAIEDVZWHN-PEBXRYMYSA-N 431.444 4.087 30 40 IIEB N#Cc1cc(C#N)c(S[C@@H](C(=O)NCCc2ccc(Cl)cc2)c2ccccc2)nc1N 18227768 UOGSFIQBKUEQIL-HXUWFJFHSA-N 447.951 4.253 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)cc1C 102872770 QWXYELGTFYIHIE-AYWGPLOBSA-N 444.487 4.029 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@H](C)c1ccccc1 108217271 JZLJECAMLHTJTJ-QGZVFWFLSA-N 438.553 4.021 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1 409327547 KSIIYWKYDSFCQS-QGZVFWFLSA-N 449.580 4.248 30 40 IIEB C[C@@H]1CCc2c(sc3nc4c(C#N)cc(C(=O)c5cc(Cl)ccc5O)cn4c(=O)c23)C1 3260987 QBEFTZRZJQAYIM-LLVKDONJSA-N 449.919 4.496 30 40 IIEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 9374006 MKRJZAJTMIZFQE-NRFANRHFSA-N 430.416 4.386 30 40 IIEB C=CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(N(C)C)cc1 9524332 CJSXMFIRBJITNA-GOSISDBHSA-N 436.581 4.315 30 40 IIEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(OC)c1 13879701 PTALARWFDQRJAO-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(Br)ccc2OCC#N)S1 15931964 HLCXAZPNNLZCCO-BOPFTXTBSA-N 444.310 4.252 30 40 IIEB COC(=O)c1ccccc1/N=C/c1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 17215667 DDZICDSETJMYBB-NLRVBDNBSA-N 447.516 4.333 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(F)cc2)cc1OC 18196949 VUGFORQNRYQDNK-XOBRGWDASA-N 435.455 4.230 30 40 IIEB C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O 19015303 SKXFCHIQHQGSNJ-HSZRJFAPSA-N 445.588 4.068 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 20230963 URVCHKDFKXQYDU-QHCPKHFHSA-N 436.552 4.394 30 40 IIEB CCOc1cc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)ccc1OCC(=O)OC(C)C 36612277 KHVWPCYROXZYPZ-CIAFOILYSA-N 447.491 4.093 30 40 IIEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102703169 GICPOCHFAORKRY-HOGKFDNTSA-N 448.475 4.405 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1[N+](=O)[O-] 408702960 WSSORUAHHJYBJZ-SFHVURJKSA-N 430.482 4.050 30 40 IIEB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC1(C#N)CCCCC1 8882077 RKRAADSUKJFYLQ-GFCCVEGCSA-N 435.347 4.322 30 40 IIEB CCOc1cc(/C=N/n2cnnc2SCc2ccccc2)cc(Br)c1O 8921752 GUZSOQHUMONERF-UFFVCSGVSA-N 433.331 4.319 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 9109892 SLDOMHPCPQLDAS-ZDUSSCGKSA-N 433.898 4.289 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc21 9171213 CGNPRNUHMMTYGG-UHFFFAOYSA-N 428.554 4.350 30 40 IIEB COc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)NC2=S)cc1 9295730 KLVSNYNKFYTVFK-HMAPJEAMSA-N 441.512 4.408 30 40 IIEB Cc1ccc(/C(=N/C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2)cc1 12491627 LTSYZMADZLSEKD-SHHOIMCASA-N 429.476 4.418 30 40 IIEB COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC 13799734 YISZPHYTQPYJNY-MYKKPKGFSA-N 437.525 4.176 30 40 IIEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1[C@@H]1COc2ccccc2O1 14249551 JKIUDDWQZYXCMC-IERDGZPVSA-N 448.548 4.047 30 40 IIEB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2/C(=N/O)c2ccccc2)cc1 16321376 HBRCOLXFNFUGQI-DARPEHSRSA-N 443.912 4.326 30 40 IIEB N#C[C@@H](c1nc2ccccc2nc1NCCc1ccccc1)S(=O)(=O)c1ccc(F)cc1 32828679 NCCOTKXPUDQJSH-QFIPXVFZSA-N 446.507 4.462 30 40 IIEB N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)Nc1ccc(Cl)cc1)OCO3 35310798 SJLPYTFNWYVPEZ-UHFFFAOYSA-N 439.928 4.277 30 40 IIEB O=C1C(=O)N(c2cccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069969 BKVRMYAMJJNODT-LFVOPCPISA-N 435.277 4.470 30 40 IIEB CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)C(=O)O1 252500383 SUFAQKOTUGNRPD-UCPQTMJDSA-N 434.536 4.498 30 40 IIEB Cc1cc(/C=N/c2ccc(Br)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408965525 IGWIGPYMGDGJFK-WSDLNYQXSA-N 432.343 4.255 30 40 IIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccccc1 409404324 KLNROAQAHYTIRX-IDPBPBMLSA-N 436.895 4.069 30 40 IIEB C=CCSc1ncc(Cl)c(C(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)n1 8916268 QYTVUVYOYRVXDY-UHFFFAOYSA-N 426.951 4.238 30 40 IIEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 13388871 ZULLUYWSUIPZKE-XOMICKMZSA-N 432.889 4.228 30 40 IIEB COc1ccc(CN2C(=O)[C@H](C)S/C2=N/N=C/c2ccc(Br)cc2)cc1 13617225 RVHLVLSDGMTVBY-GOLOZUJYSA-N 432.343 4.312 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n1 20055998 WZHFQNWHTRUHIO-SFHVURJKSA-N 446.561 4.122 30 40 IIEB O=C1CCCC2=C1[C@H](c1cccc3ccccc13)c1c(nc(N3CCCCC3)[nH]c1=O)N2 20673968 NUODCYQPSGWLBY-NRFANRHFSA-N 426.520 4.478 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 102570184 OQMFSADNRWICOI-REQDGWNSSA-N 433.898 4.133 30 40 IIEB CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCCOC)C1=O)OCO2 409095725 IMGFKAWUTZCYGJ-ZIHRUFSKSA-N 440.521 4.455 30 40 IIEB C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(CCO)cc3)c(C)c2cc1Cl 9184094 YUOOELDLDFWNCS-UHFFFAOYSA-N 441.911 4.426 30 40 IIEB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 12180929 HPTNSUABGFBUFG-UHFFFAOYSA-N 425.535 4.083 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 15218854 XXMZHMRAXAIYGG-HJOGWXRNSA-N 438.480 4.002 30 40 IIEB COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1OC 19929121 LEDXLDLPVQHOBA-UHFFFAOYSA-N 430.489 4.248 30 40 IIEB C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccc(C#N)c1 32833539 HYEFEAMVUZKYAH-HUUCEWRRSA-N 431.945 4.416 30 40 IIEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 36638584 MUPMHDASJHXSTR-VJVUHVDVSA-N 444.578 4.126 30 40 IIEB N#CCCCOC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O 57471656 WPLQNBUEHAXPQI-UHFFFAOYSA-N 443.425 4.243 30 40 IIEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)cc1 59678408 HCYJILQBZGDNBO-WJDWOHSUSA-N 448.342 4.079 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 101287958 XGUWREFFNAVGKZ-AYWGPLOBSA-N 426.472 4.268 30 40 IIEB CC(C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408603090 QAVJMZQXSAYSTK-YZSQISJMSA-N 439.523 4.436 30 40 IIEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc([N+](=O)[O-])cc1 408750830 SFZKTYAAACAGQR-FMCGGJTJSA-N 437.412 4.322 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1 409324288 RWZDLEYKWXWKLL-AWEZNQCLSA-N 439.313 4.457 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O 796032 PTQHVARRUNAAOA-QFIPXVFZSA-N 433.460 4.123 30 40 IIEB C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1[C@H]1COc2ccccc2O1 8861273 VLHJICDZDXSRLL-JOCHJYFZSA-N 433.533 4.440 30 40 IIEB N#Cc1cccc(NC(=O)C2(S(=O)(=O)c3ccc(Br)cc3)CCCC2)c1 13108207 GBILQRUUYDVLDT-UHFFFAOYSA-N 433.327 4.046 30 40 IIEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl 15135223 NZBCWULUNISBIH-RGVLZGJSSA-N 445.328 4.378 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(=O)OC)cc1 15920395 PYMKFFVXAQAATB-QFIPXVFZSA-N 444.572 4.050 30 40 IIEB COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(OC)cc1 15980636 BQQKFXZBRUZIQX-AUUZORCYSA-N 433.480 4.256 30 40 IIEB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2cc(Cl)ccc2C#N)cc1 17050644 PCOFBNJXTCVTNW-SFHVURJKSA-N 431.945 4.092 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 18061084 JYJVIJMSQSKLJS-HDICACEKSA-N 428.602 4.487 30 40 IIEB CN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1 35669516 QYKYDETVMCICND-NMSSZPRHSA-N 448.460 4.318 30 40 IIEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(O)cc2)cc1C 64775578 RXMZQEBTCFWHOT-HSZRJFAPSA-N 428.492 4.480 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1 102708104 ASPMIFPNVORWIU-MOBKVPTQSA-N 430.460 4.115 30 40 IIEB O=C(NCc1ccc(/C=N/c2cccc(Br)c2)o1)C(=O)Nc1ccccc1 408772023 KSNRJAQMVHIHHS-WSDLNYQXSA-N 426.270 4.048 30 40 IIEB C#CCOc1c(Br)cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1OC 408816775 WPVRGVORJJOCGD-UHFFFAOYSA-N 434.293 4.653 30 40 IIEB C#CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408841080 HLQVJQZVPPZOOE-HSZRJFAPSA-N 443.499 4.229 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c(C)c2)S/C1=N/c1ccc(OC)cc1 409236461 GRBFIYDRSUHZMM-XAFFKLEKSA-N 437.565 4.464 30 40 IIEB CC(=O)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409299330 SBERKSXHJLQHJD-UHFFFAOYSA-N 434.452 4.160 30 40 IIEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(-c2ccc(Br)cc2F)o1 409345000 JYDUUFYFTXQQPQ-UHFFFAOYSA-N 428.217 4.146 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O 796019 QEUNYKBXPAJCLW-QFIPXVFZSA-N 433.460 4.205 30 40 IIEB N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C#N 823764 ZFIOGEKAGDLEQL-UHFFFAOYSA-N 427.372 4.170 30 40 IIEB O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc(Br)c1)c1cccs1 934478 CXOIVPUIRGLDEC-CYBMUJFWSA-N 448.323 4.145 30 40 IIEB CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C 13496566 IFSMERQLJTUMLB-HKOYGPOVSA-N 445.932 4.225 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 101287615 HOPDNQZYJSGUOA-HOGKFDNTSA-N 446.459 4.183 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3F)ccc2O1 102614707 XOFDFZAWUOLBQZ-BGJULJLKSA-N 444.462 4.166 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCc2ccccc2F)cc1)S(=O)(=O)c1ccccc1 224520972 WAMWIZCDLAROTA-UHFFFAOYSA-N 438.524 4.133 30 40 IIEB CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 242649290 RZZDXXQMEMTDTL-VAMGGRTRSA-N 434.355 4.244 30 40 IIEB C=CCOc1cccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)c1 408630999 BNWJPKBBPLHNST-GRSHGNNSSA-N 439.493 4.272 30 40 IIEB CCOc1ccc(/N=C2/S/C(=C\c3cc4c(cc3OC)OCO4)C(=O)N2CC)cc1 409052540 IKPFKFFKJCYBLQ-FJJGTMDKSA-N 426.494 4.447 30 40 IIEB CC(=O)/C=C/c1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C 1772592010 WHSVMLKIVYFFBS-OSEOKBDJSA-N 428.569 4.394 30 40 IIEB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 2265929 NCSMTRKYTGZXKW-SDHSZQHLSA-N 449.466 4.489 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9411368 NEARUSQJPCYZHK-IBGZPJMESA-N 440.477 4.235 30 40 IIEB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C#N)CCCC2 9468026 AIFREUBDRPOJLK-UHFFFAOYSA-N 433.581 4.372 30 40 IIEB C[C@H](Sc1nc(N)c(C#N)c(C2CC2)c1C#N)C(=O)Nc1ccc(Br)cc1 13577390 UBARNXIKECTDRE-JTQLQIEISA-N 442.342 4.166 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 19860513 OIDSNTCGGAHWOM-SFHVURJKSA-N 448.972 4.085 30 40 IIEB C=CCn1c(SCC(=O)Nc2nccs2)nc2sc(-c3ccccc3)cc2c1=O 28422213 OSCWRZGGEMFEKS-UHFFFAOYSA-N 440.575 4.498 30 40 IIEB CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@@H](C)[C@H](C(=O)OCC)C2=O)N1 36058414 KPJUJMJZSGHQRK-VOBQZIQPSA-N 443.515 4.172 30 40 IIEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(OC)cc4)CC3)c2c1 44167589 UJJAFYMRZMROOS-UHFFFAOYSA-N 444.535 4.047 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 96325045 DFUPORPLPKZFNU-QHCPKHFHSA-N 429.520 4.477 30 40 IIEB COC(=O)c1cccc(Cn2cc(/C=N/Nc3ncccc3[N+](=O)[O-])c3ccccc32)c1 408542563 KDBXIEOTAVQONF-DHRITJCHSA-N 429.436 4.225 30 40 IIEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408946616 YYQWDYIORJJZSZ-CXUHLZMHSA-N 435.885 4.131 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 409144572 OMZQWEXBJMDUET-HXUWFJFHSA-N 439.895 4.383 30 40 IIEB Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(Br)cc2)c(C#N)c1=O 409194739 LTWJGXWREBXAOK-FLIBITNWSA-N 436.265 4.044 30 40 IIEB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O 409213034 RZXHJQMXKSSPLI-BKUYFWCQSA-N 449.532 4.090 30 40 IIEB CCOC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409295963 PQYYVKOTBQRDAH-UHFFFAOYSA-N 433.508 4.268 30 40 IIEB Cc1n[nH]c(S/C(=C/c2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)O)n1 1252981 PPIIMQCZWBYFAE-GIJQJNRQSA-N 426.885 4.435 30 40 IIEB COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9065034 HCCLKBMUAMCORX-KRWDZBQOSA-N 442.518 4.319 30 40 IIEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C 9274942 BELJXUPQKTZKOL-GOSISDBHSA-N 435.461 4.451 30 40 IIEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(O)cc3Br)S2)cc1 16216053 UIOPXDZDKQWNHQ-LZYBPNLTSA-N 435.299 4.064 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2OC)S/C1=N\c1ccccc1C 17084945 ARKAISSJGLLGSH-ZPKJPUMHSA-N 439.537 4.159 30 40 IIEB Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)n1 20440702 BEOJJMVHFPELKG-UHFFFAOYSA-N 435.578 4.007 30 40 IIEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Br)c3)S2)cc1 33764330 RVSFNOLIDXLKEZ-SXGWCWSVSA-N 447.310 4.113 30 40 IIEB CN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1cccc(C(=O)O)c1 100260875 ULFBURHZLUTLJK-LBVWADOBSA-N 433.283 4.087 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 222325113 RVDYFDAXNLKYJU-ORSFAUIVSA-N 426.394 4.352 30 40 IIEB Cc1nn(C)c(F)c1/C=N/Nc1nc(-c2ccc(Br)cc2)cc(C(F)F)n1 252509610 YRLFSCLSDNBOSU-GZIVZEMBSA-N 439.239 4.471 30 40 IIEB O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCO4)C3=O)O1 1081802716 VXULXAAEOQHFSJ-AAWXNRKFSA-N 428.396 4.178 30 40 IIEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCOC 9374276 GLJDXEPQJQTUST-QFIPXVFZSA-N 439.508 4.017 30 40 IIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(Cl)cc1 9426808 TWIKGKOYONKXSB-UHFFFAOYSA-N 440.956 4.331 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 19880550 RVBRCTZLHOTVHC-KOSHJBKYSA-N 431.488 4.340 30 40 IIEB O=C(c1ccc(Cl)cc1)N1CCC(/C(O)=N/CC2(N3CCOCC3)CCCCC2)CC1 23654117 BHJMAAQPPKYNHW-UHFFFAOYSA-N 448.007 4.184 30 40 IIEB N#Cc1ccc(N2CCC(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)CC2)nc1 25282457 SOKGHRXPDKBIQD-UHFFFAOYSA-N 425.464 4.210 30 40 IIEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 33834325 QIWZBLACHHEIOT-NGVQZCTJSA-N 445.943 4.295 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102885318 KUVPVVGFQIARHV-MOBKVPTQSA-N 448.475 4.325 30 40 IIEB C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@](O)(C(=O)CSCCC(=O)O)C2 253500096 WDCBJRUXJJRFIT-PVTZBJOXSA-N 434.598 4.026 30 40 IIEB biogenic CCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cccc1OC 409071745 PJPSXARBGAHTMY-XUHQXNLQSA-N 426.494 4.416 30 40 IIEB FC(F)(F)c1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8694769 AJJDYHFPVKYZCH-MFKUBSTISA-N 433.482 4.317 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9270449 PYSXFYUQJFHTBS-AYWGPLOBSA-N 436.552 4.157 30 40 IIEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C/C(Br)=C/c1ccccc1 9439834 VTASHSIOCWJEJH-JEJAVHKGSA-N 449.370 4.154 30 40 IIEB CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1OC 12042401 JSCDEWFZHQKLJX-SGSZHJQISA-N 441.553 4.047 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nc(C(C)(C)C)n[nH]2)n(Cc2ccc(F)cc2)c1C 12259940 BLNCOPVLDOUTRL-UHFFFAOYSA-N 440.548 4.310 30 40 IIEB C=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1 12818960 SQRAFOROWNBJHG-LBPRGKRZSA-N 434.348 4.475 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1-c1ccoc1C 16562011 CXKLLSXCKWMDIT-HNNXBMFYSA-N 436.537 4.305 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Cl)c2)cc1OC 18200879 MPOSXROIAVQGNF-IVZQSRNASA-N 436.899 4.364 30 40 IIEB COc1cccc(N/C=C2/C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)c1 20132702 KOYOQGHLVWWKNN-HAHDFKILSA-N 434.517 4.490 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@H](CC)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O 260928701 KOKMDRLCJUPRPA-HSZRJFAPSA-N 426.582 4.399 30 40 IIEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C 408592469 YJLLFTXKLQCEEN-KFLPZCATSA-N 449.938 4.143 30 40 IIEB Cc1ccc(N2C(=O)[C@H](/C=N\N(c3ccccc3)c3ccccc3)C(=O)NC2=S)cc1 408759512 GINGRMROZGHZHA-FFAHCDIZSA-N 428.517 4.183 30 40 IIEB CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 801594 IAISXFABHKZQQC-HXUWFJFHSA-N 437.521 4.012 30 40 IIEB N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1cccc(Cl)c1 2400405 VXQQIPHLCWDMSP-IBGZPJMESA-N 426.929 4.312 30 40 IIEB O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CC[C@H](C(F)(F)F)n2nccc21 2741253 DCYUXNHCVBQGHH-CYBMUJFWSA-N 439.331 4.454 30 40 IIEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)s1 8740841 XDSPXANAEQGCBJ-LJQANCHMSA-N 435.505 4.417 30 40 IIEB CN(C)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9427663 DPTMFBZPXHGXRE-OAQYLSRUSA-N 447.447 4.032 30 40 IIEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 12564068 RTQYTOZUBODTHX-BTYIYWSLSA-N 447.008 4.056 30 40 IIEB CO/N=C/c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1 20219038 SIVYXHRPJCLESR-LGUFXXKBSA-N 430.508 4.487 30 40 IIEB C=CCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(S(C)(=O)=O)ccc21 100874457 AHJXBQCRCQIYDI-UZYVYHOESA-N 441.361 4.340 30 40 IIEB C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225088831 VFBQZHMWSQCXHS-UHFFFAOYSA-N 429.267 4.186 30 40 IIEB C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1cccc(OCc2ccccc2)c1 408734664 BNZDDXMMHWBANC-NLRVBDNBSA-N 443.555 4.097 30 40 IIEB COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccccc1C 409018597 HUENKZLDAUHPKZ-MYYYXRDXSA-N 448.548 4.342 30 40 IIEB COc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 812737 RNXVDOGYGKOSRI-UHFFFAOYSA-N 447.516 4.387 30 40 IIEB O=C1/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(N2CCCCC2)=C(O)c2ccccc21 8683462 HGAGZWKTEIOSIB-NKFKGCMQSA-N 430.913 4.079 30 40 IIEB N/C(=N\OC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(c1ccccc1)c1ccccc1 8986217 FQSPSMLTFQKVSK-IBGZPJMESA-N 433.533 4.000 30 40 IIEB C=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1ccc(OC)c(OC)c1 9582650 GESBGBQWLWZGJM-UHFFFAOYSA-N 425.510 4.132 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O 19015660 XQUBYLZLPAANER-QHCPKHFHSA-N 443.522 4.217 30 40 IIEB CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3cccc(Cl)c3)c3ccccc32)CC1 20058052 PCFFLWBFVAWMGC-DAFNUICNSA-N 425.916 4.040 30 40 IIEB COC(=O)c1sc2ncc(C(=O)/C=C/c3cc(OC)c(OC)cc3OC)cc2c1C 40081998 SJONNKJHEMIGSV-VOTSOKGWSA-N 427.478 4.313 30 40 IIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 408728585 PFKIMJTUAGNPJM-FPMFRTRJSA-N 427.887 4.264 30 40 IIEB N#Cc1ccccc1COc1c(Br)cc(C=O)cc1I 408843597 GKQHTFGFPBUZCE-UHFFFAOYSA-N 442.050 4.317 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OCC)c1 409320708 QVWNIIBNIUTJLQ-UHFFFAOYSA-N 444.329 4.401 30 40 IIEB C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)C)cc2)c2cc(Br)ccc21 783830 YQJRPMXGIYDKBY-QFIPXVFZSA-N 426.310 4.013 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 2076519 OQLFWESPPKAYLW-SDNWHVSQSA-N 433.316 4.390 30 40 IIEB COc1cccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c1OC 2157877 UUHAPRINZWFXOG-QRVIBDJDSA-N 446.455 4.442 30 40 IIEB biogenic CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC 9262800 BAGZDVAIXMLMBG-UHFFFAOYSA-N 434.229 4.161 30 40 IIEB COc1cc(/C=C2\Oc3cc(OC(=O)c4ccco4)cc(C)c3C2=O)cc(OC)c1OC 11866397 YDCLSRDFBYSKRJ-NVMNQCDNSA-N 436.416 4.449 30 40 IIEB CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)cc1 12418285 OPSHZOHPABVFPS-UHFFFAOYSA-N 436.899 4.228 30 40 IIEB COc1cccc(/C=N/C(/N=C/c2cccc(OC)c2O)c2cccc(OC)c2O)c1O 18188850 QYOVXBVXFAJHQH-BKHCZYBLSA-N 436.464 4.066 30 40 IIEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccccc4OC)sc3C)cc21 19820237 UKMQRJLIWDIZNK-UHFFFAOYSA-N 435.505 4.291 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OCC)cc1 78547217 FSSMVIJFYSIIFY-JOCHJYFZSA-N 439.508 4.099 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 102591502 YZSXLTJZIWOPKW-ZHHPLPSFSA-N 442.471 4.280 30 40 IIEB COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)cc1 105757647 KTLDQYOPSVVQCI-QAYQYMSWSA-N 431.945 4.337 30 40 IIEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1C 408588121 HXMZFKKBRDMOPJ-KBZSRFEXSA-N 437.927 4.287 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O 409320707 DVEXFBJVYDPOOI-LLVKDONJSA-N 445.273 4.169 30 40 IIEB CCOC(=O)c1sc(N/C=C/C(=O)c2cccc(OC(F)F)c2)c(C(=O)OC)c1C 2793214 NUNTWRHVTWCMLR-CMDGGOBGSA-N 439.436 4.430 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(C)cc2c1=O 6281432 JUWZJVWFLLJXOW-OAJKGFPOSA-N 444.487 4.332 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 6407821 GRMPYKZYGGBWNI-NYHFZMIOSA-N 427.522 4.201 30 40 IIEB O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc(Br)c1)c1ccccc1 8740877 BTWFHVFPVWUYSE-HNNXBMFYSA-N 442.294 4.084 30 40 IIEB N#CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1SCc1cccc(C(F)(F)F)c1 8762595 WZJRGMXHRRNLJS-CXUHLZMHSA-N 445.422 4.430 30 40 IIEB COc1ccc(Cl)cc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 9042029 XUJQSMBGVCZIBI-UHFFFAOYSA-N 426.885 4.114 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 9312396 SRCPAGJZQCPCSI-VOIUYBSRSA-N 441.483 4.494 30 40 IIEB Cc1ccc(NC(=S)/N=C(/NCS(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1 16291469 VCOXSDPQIDILQT-UHFFFAOYSA-N 437.590 4.468 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1F 26458981 OZCMUYIOVXOREG-HXUWFJFHSA-N 425.387 4.345 30 40 IIEB CCN1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(O)=NC1=S 59182278 GNFPDZPHROPTJM-MHWRWJLKSA-N 438.578 4.393 30 40 IIEB CCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)cc(C(F)(F)F)c3C#N)C2=O)cc1 100587640 KALMXZXABYXUOH-INIZCTEOSA-N 435.427 4.103 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(OC)c3)c2)SC1=S 408577176 ROVQHQISJUQSPD-UNOMPAQXSA-N 440.546 4.100 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC 408798348 HVZBJPZJQQPHMC-GZTJUZNOSA-N 440.883 4.278 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1cccc(C(=O)O)c1 9540294 KTJHZJIZYVDSRQ-XZSMOWGESA-N 437.521 4.148 30 40 IIEB COc1ccc(Cl)cc1NC(=O)/C=N/OCC(=O)Nc1cccc(Cl)c1Cl 9635043 ABONBQZUKOIIJU-ODCIPOBUSA-N 430.675 4.235 30 40 IIEB CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4)o3)cc2)CC1 12421228 YIFCJCRRIBIOPD-UHFFFAOYSA-N 436.537 4.246 30 40 IIEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2)cc(OC)c1OC 13568511 ZDULOYGFWZBWRG-RHSMWYFYSA-N 441.911 4.370 30 40 IIEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 14606338 ZMLRBYYJXIJMPW-DEOSSOPVSA-N 437.540 4.049 30 40 IIEB COC(=O)C(C(=O)CSc1nc2ccccc2n1C(F)F)=C1Nc2ccccc2N1 31781858 ZQWKRTLYDVVVJW-UHFFFAOYSA-N 430.436 4.015 30 40 IIEB CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(Br)cc3)NC1=O)OCO2 409100863 VOSDGLYEEZCDFH-CAOOACKPSA-N 447.310 4.468 30 40 IIEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 409404879 FEZVSZIOGRYRKL-KQWNVCNZSA-N 440.499 4.464 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc2c(c1)OCO2 1531254748 DLJHNAQYFAKUOB-PGCIDKTFSA-N 428.286 4.283 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(O)cc1)c1cc2ccccc2o1 702960 ATFCHVLACRCXAN-JOCHJYFZSA-N 443.459 4.004 30 40 IIEB Cc1ccc(C)c2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc12 1354297 OGCHOZOUCZPVFS-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB CCCNC(=O)c1c(/N=C/c2ccc(COc3ccccc3Br)o2)cnn1C 2797805 WXAIEBFQUPKHET-FOKLQQMPSA-N 445.317 4.245 30 40 IIEB C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccccc1C(F)(F)F 9042071 IWKUSQABNCKMAZ-GFCCVEGCSA-N 444.438 4.447 30 40 IIEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1ccco1 9090831 CGNWCWKYDXTDIP-RCCKNPSSSA-N 428.470 4.442 30 40 IIEB N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCCCC1 9159758 ONNLMSQZRDEVHS-MHWRWJLKSA-N 428.514 4.077 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1 9359023 DBDQCAIEDVZWHN-JLCFBVMHSA-N 431.444 4.087 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(Cc2ccccc2)c1C 9868065 DGTFNMNOTCJGRV-UHFFFAOYSA-N 434.569 4.074 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)c2C#N)C1 12484215 OIPGPPUYVHBSCW-NSHDSACASA-N 434.550 4.295 30 40 IIEB C=CCc1ccc(OC[C@H](O)Cn2nc3c4c(cccc42)C(=O)c2ccccc2-3)c(OC)c1 12898578 WJSZKKBKYFVTGK-GOSISDBHSA-N 440.499 4.425 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1(c2ccc(Cl)cc2)CCCC1 13015865 NNCNTFGLFSZSIB-UHFFFAOYSA-N 445.972 4.261 30 40 IIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 102170199 FQLLOQKPSRXSDI-MRJHHRETSA-N 442.581 4.156 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 170064954 YDIXDNONCCGIOU-FQEVSTJZSA-N 442.443 4.127 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OC 409071141 FAECEMBLRPOPNG-WOJGMQOQSA-N 440.883 4.142 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 409139083 MDNBNUIXQYTLOT-LDADJPATSA-N 427.298 4.415 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 1101090 AUFFWPHMKSNARH-FQEVSTJZSA-N 439.895 4.383 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 2501877 KXYZPHIMEKLQOU-OAQYLSRUSA-N 432.501 4.486 30 40 IIEB C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 14251429 CZFZAVZYTAVLEA-DOTOQJQBSA-N 446.642 4.095 30 40 IIEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(Br)cc2)c2ccccc21 20738195 LHBQHRKLQFUKOS-QFIPXVFZSA-N 449.308 4.445 30 40 IIEB CCn1c([C@@H](C#N)c2cnn(-c3ccccc3)c(=O)c2Br)nc2ccccc21 28114736 KSTWPYKGYCOIRX-HNNXBMFYSA-N 434.297 4.020 30 40 IIEB CCOc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(Cl)c1OCC#N 59135471 REIHMKCWFOETIE-OQLLNIDSSA-N 443.818 4.287 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102604611 IZCCMKLAWVBOIJ-JHSICFKJSA-N 432.501 4.401 30 40 IIEB Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2cccc(Br)c2)c(C#N)c1=O 409197996 TZNBKEPFAXHAKC-KTKRTIGZSA-N 436.265 4.044 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 6407800 VHAODHNKCAQENF-FYSMJZIKSA-N 437.492 4.140 30 40 IIEB C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(Br)cc1 10537183 XFSSPPHPUAKWST-UHFFFAOYSA-N 448.342 4.184 30 40 IIEB C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1c(F)cccc1Cl 12874204 XVPRDCHDKJMPNM-SFHVURJKSA-N 436.940 4.149 30 40 IIEB Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)C=C1)N2 14070030 DTUZHYAJIXLYGJ-RTBURBONSA-N 445.544 4.159 30 40 IIEB CCCC(=O)C1=C(c2ccc(OCC)cc2)N(C(=O)CCC)n2c(CC)nnc2S1 15881882 QYNXPZDHQRQRMS-UHFFFAOYSA-N 428.558 4.348 30 40 IIEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 70692131 MGAZFFQYKGEHGK-VXDOHQRISA-N 446.584 4.386 30 40 IIEB biogenic Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1 224307762 RBIGYIWFAVFXEX-UHFFFAOYSA-N 433.533 4.447 30 40 IIEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC(=O)c1ccccc1 408880686 HZWLLSVXZYSDBI-LPYMAVHISA-N 436.380 4.177 30 40 IIEB O=C1CCCC2=C1[C@H](c1cccnc1)c1c([nH]c(SCc3ccccc3F)nc1=O)N2 959818 QGPITIDSRIQNKD-SFHVURJKSA-N 434.496 4.161 30 40 IIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 2622600 PDAHGCLIMZOBOL-UHFFFAOYSA-N 447.516 4.200 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 8740780 ODTPSZMWXCUDSW-GOSISDBHSA-N 439.811 4.328 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 8856317 XTKNTEZVEVOHIF-OAQYLSRUSA-N 434.448 4.173 30 40 IIEB CC(=O)C1=C(C)Oc2ncn3nc(COc4cccc(C)c4C)nc3c2[C@@H]1c1ccco1 9216117 HBYBGCVUTYGXHU-OAQYLSRUSA-N 430.464 4.300 30 40 IIEB Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 12592913 PZCMAJATLARYTQ-FDDCHVKYSA-N 440.617 4.101 30 40 IIEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1OC 18195344 HUGHUCLSMAHGEB-FQEVSTJZSA-N 445.519 4.383 30 40 IIEB O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N/c2ccccc2)N1C[C@H]1CCCO1 18246973 ZUVOTKSZXLTFMO-NLGBOFSTSA-N 425.466 4.083 30 40 IIEB C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(OC)c(OC)c2)c1=O 28536952 GJSZXEFJGXUBPY-UHFFFAOYSA-N 428.489 4.017 30 40 IIEB N/C(=N/OCc1nnc(-c2ccccc2C(F)(F)F)o1)c1cc(Br)cs1 84514895 LAVKWDRHDSIFAA-UHFFFAOYSA-N 447.236 4.417 30 40 IIEB Nc1ccc(C(=O)N2NC(c3ccccc3)=CC(=O)/C2=C\C(=O)c2ccc(Cl)cc2)cc1 100932870 WHRQQXCTNZUYFU-PXLXIMEGSA-N 443.890 4.260 30 40 IIEB COC(=O)c1cccc(/N=C\c2cc(Br)c(I)o2)c1 408955665 YEHMOTUOJLVSRS-APSNUPSMSA-N 434.027 4.184 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)cc1F 102377933 TWGSKHGXFWUFJK-SELCWUDQSA-N 439.468 4.091 30 40 IIEB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 101190501 WNFITYMNYKCNAY-VXNXHJTFSA-N 439.471 4.008 30 40 IIEB CC(C)[C@H](NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc2c(c1)OCCCO2 57323229 YHNFVBCMBNDARA-QFIPXVFZSA-N 425.554 4.195 30 40 IIEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CC)cc1 6512908 FIEUZYGMXWDKMB-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 14606513 CDWGZKAYHBBZSG-HSZRJFAPSA-N 439.581 4.127 30 40 IIEB N#Cc1cccc(NC(=O)NC[C@H]2CCC[C@H](CNC(=O)Nc3cccc(C#N)c3)C2)c1 9540137 GNBAPSOFABTQMN-PMACEKPBSA-N 430.512 4.180 30 40 IIEB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cccc(OCC#N)c2)C(=O)O)n[nH]1 408632522 QVDHSPFDJMXPKK-YVLHZVERSA-N 442.884 4.254 30 40 IIEB Cc1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(Br)c1 408960822 JDFVIRWOCCXVJW-CFRMEGHHSA-N 440.341 4.322 30 40 IIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1O 409283079 QIQLWDWMVOHUJZ-UHFFFAOYSA-N 441.443 4.415 30 40 IIEB C=CCN1C(=O)NC(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O 32124865 VMKCXMNWGNDSEZ-XNTDXEJSSA-N 443.868 4.047 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O 19015316 LQTJRIWFZVRSMO-JOCHJYFZSA-N 431.561 4.139 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 8738738 ACMTZLQDRIAVSJ-WOOAAIBNSA-N 433.335 4.367 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 20190926 IAJQLELTTFMGEU-QHCPKHFHSA-N 436.552 4.314 30 40 IIEB CCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OCC 3317981 MFQQVPLCVFHWBT-UHFFFAOYSA-N 428.510 4.091 30 40 IIEB C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Br)cc1 3455128 QDYOCLNIUBHJLM-UHFFFAOYSA-N 435.391 4.435 30 40 IIEB CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 6078476 YAVFYFVDWVSEGD-NCELDCMTSA-N 436.608 4.144 30 40 IIEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1O 10118756 TXYBTTNDFBUGSV-KEBDBYFISA-N 430.673 4.173 30 40 IIEB COc1cccc(NC(=O)COc2ccc(C(=O)OCc3cc(C#N)ccc3F)cc2)c1 11309049 CHBBWXIMTVKONR-UHFFFAOYSA-N 434.423 4.080 30 40 IIEB COc1ccc(C/N=C/[C@@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 18127838 MGUIAECUWDCEMO-ZFVWIKOCSA-N 432.427 4.457 30 40 IIEB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 23463593 UTHZKWFQTIARMT-SANMLTNESA-N 439.471 4.007 30 40 IIEB C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49574889 WCIMRGACESMXNX-FQEVSTJZSA-N 441.531 4.247 30 40 IIEB CCCCCCCCCCCCNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 59260659 RXLSFDMXVKXKLR-VRRLNDPFSA-N 441.609 4.420 30 40 IIEB biogenic Fc1ccc(-c2cs/c(=N/C[C@@H]3CCCO3)n2/N=C/c2ccc3c(c2)OCO3)cc1 105758720 KZTLUXXKSWBDLF-ZVQACIKYSA-N 425.485 4.046 30 40 IIEB COc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C 408592471 YJLLFTXKLQCEEN-YLTSMTPHSA-N 449.938 4.143 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC 408773685 WLFJXAPOBJQSIW-GZTJUZNOSA-N 440.883 4.278 30 40 IIEB C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1OC 409160708 IGATYFZHTWGXFP-GOSISDBHSA-N 431.897 4.180 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409338603 MVHBWTCXVRQDLR-SFHVURJKSA-N 449.580 4.303 30 40 IIEB Cc1ccc(Cn2cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c3ccccc32)cc1 409368653 GQGBFMRLTOXOFL-JBRBKBHTSA-N 435.527 4.385 30 40 IIEB Cc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(C(=O)O)cc1 2252096 HCBKXUBSLJFOCI-MFKUBSTISA-N 447.516 4.258 30 40 IIEB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(C#N)cc1 3291686 BVGDZGUOLUXKSY-UHFFFAOYSA-N 434.473 4.259 30 40 IIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1F 8448461 FDSQAQJGYKJUMH-OAHLLOKOSA-N 438.293 4.079 30 40 IIEB CCCCCCCOC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 8449634 YBNSLKGRYCXYQN-MQSUGXTHSA-N 431.532 4.392 30 40 IIEB C[C@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)C1 8683466 KUJSFRNUQUXMGS-WUXPNXBRSA-N 444.940 4.325 30 40 IIEB CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)c1 9012619 SSDRWJNQVQXXLK-HNNXBMFYSA-N 443.506 4.035 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 9446799 CNMIHFASXYGTHU-INIZCTEOSA-N 439.518 4.052 30 40 IIEB CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 9846382 AHVFPFHXDFONJU-VKEPEHDUSA-N 425.407 4.435 30 40 IIEB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)Nc1cccc(C#N)c1 21733026 GOABJWZGTHXRPY-ZHACJKMWSA-N 448.910 4.268 30 40 IIEB C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 24608645 GPZXWGGAGWLVJY-UHFFFAOYSA-N 448.972 4.085 30 40 IIEB COCCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)Cc2cccnc2)c1=S 25194688 YMFXHINLXRPVCI-UHFFFAOYSA-N 442.976 4.149 30 40 IIEB CCN(C(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)c1cccc(C)c1 31773912 CLYFWVOMSPMZSL-UHFFFAOYSA-N 438.940 4.416 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccccc1Cl 108052776 ILNDQTLEJAFJAI-UHFFFAOYSA-N 428.945 4.348 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Br)c2)o1 702725 QJVMWKNIKZMCEU-YJBOKZPZSA-N 446.297 4.108 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nccs2)cc1OC 6279749 OHQVHZWNVHOHMQ-GOSISDBHSA-N 440.452 4.082 30 40 IIEB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n3C)cc2C1 10440158 AFVGTNKCOSLVJQ-QKKBWIMNSA-N 431.631 4.205 30 40 IIEB C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccccc1OC 13072355 YHBYVMVRUYHHOL-HXUWFJFHSA-N 434.565 4.426 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1 18202241 IBBKXYUYBVMDRX-JOCHJYFZSA-N 439.508 4.017 30 40 IIEB C=CCn1nc(C)c(-c2cc(C(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)[nH]n2)c1C 19578214 HUJQARBRWRIDOC-XMMPIXPASA-N 449.555 4.364 30 40 IIEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCCO 19973767 NSTKWJVWYCUESM-UHFFFAOYSA-N 439.552 4.040 30 40 IIEB COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2CN2CCCC2)C1=O 20518786 TUGDBWFAGJZHAE-ODLFYWEKSA-N 430.298 4.375 30 40 IIEB C=CCOc1ccc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1OC 25450667 WSOIELWQIGBSCF-QGZVFWFLSA-N 437.565 4.389 30 40 IIEB C=CCn1c(S[C@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(OC)cc1 32072064 QAISVHPHONNPOQ-FQEVSTJZSA-N 437.521 4.057 30 40 IIEB Cc1cc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c(C)n1-c1ccccc1 33040557 ALUMKGLXRWULDE-UHFFFAOYSA-N 438.535 4.096 30 40 IIEB CSc1cccc(/N=C(\O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c1 82107538 VWYFYJDYSHTSDN-UHFFFAOYSA-N 428.945 4.019 30 40 IIEB COc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1 408752468 IKAVCZGTDGQVNF-XNTDXEJSSA-N 436.274 4.191 30 40 IIEB O=C(c1cc(O)nc2ccccc12)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1536954793 VSTVKMHHRYXUJN-PHIMTYICSA-N 440.290 4.183 30 40 IIEB C=CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3458714 HUSIUIGGGJOXSY-GFCCVEGCSA-N 430.551 4.441 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 8914246 GFGNKVTVKLEWMA-AYWGPLOBSA-N 436.552 4.156 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9253413 IFILDMWVEJEHDO-KBPBESRZSA-N 431.627 4.308 30 40 IIEB COc1ccccc1-n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O 9465459 XQPGMNCVSZJLLM-UHFFFAOYSA-N 448.529 4.058 30 40 IIEB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(C#N)cc1 9539461 CSITZUHRIXJUSX-UHFFFAOYSA-N 441.896 4.273 30 40 IIEB Cc1ccc(-c2csc(NC(=O)CSc3nc(N)c(C#N)c(C4CC4)c3C#N)n2)cc1 13577385 UEYJEVOOIWFBOZ-UHFFFAOYSA-N 446.561 4.447 30 40 IIEB COC(=O)c1sc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(C#N)c1C 57312890 XUGBUEBNFSJRRV-UHFFFAOYSA-N 442.497 4.112 30 40 IIEB N#C[C@H](C(=O)NCc1ccc(OCc2cccnc2)cc1)c1nc2cc(F)ccc2s1 95453884 FRVXDWBRCRKDDA-LJQANCHMSA-N 432.480 4.333 30 40 IIEB COc1ccc([C@H]2[C@H](/C(O)=N/c3nc(CC(C)C)n[nH]3)c3ccccc3C(=O)N2C)cc1 95475748 XQJQLCZXTAINID-RTWAWAEBSA-N 433.512 4.211 30 40 IIEB CC(C)c1ccccc1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101316611 UQFXTULWFMQZHC-SFEJASTKSA-N 434.627 4.382 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 102878995 GPGARVZLKAFHHX-LFVOPCPISA-N 436.489 4.100 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 138576650 MQGRAPXPQGQROP-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB N#Cc1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)sc2ccccc12 408740491 GLDMYUMNFNKEPP-MQEPLNOPSA-N 438.921 4.193 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] 409316024 KGEDCOJLYZNXRH-GFCCVEGCSA-N 429.274 4.463 30 40 IIEB Cc1c(/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 1061594 FOANBTZSWPPOJF-ZVHZXABRSA-N 448.508 4.028 30 40 IIEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)c1 13424112 CGFCSLZIAQNIDU-COPMAWBXSA-N 427.526 4.074 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1ccc(OCC(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2 18199132 NHYDAWFQWDJGDF-QHCPKHFHSA-N 437.492 4.368 30 40 IIEB CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12 22997358 NVOXNTMBEXGOEJ-UHFFFAOYSA-N 434.565 4.099 30 40 IIEB C#CCOc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409288096 CQPSCEJDTRBHOB-UHFFFAOYSA-N 438.325 4.351 30 40 IIEB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1 409358142 KFWPBTGRYLWBLP-MOSHPQCFSA-N 435.505 4.387 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 6407893 GRMPYKZYGGBWNI-OYHNWAKOSA-N 427.522 4.201 30 40 IIEB CN(CC(=O)Nc1ccccc1SCC#N)CC(=O)Nc1c(Cl)cccc1Cl 13038106 BQWNVKXOZFOKSD-UHFFFAOYSA-N 437.352 4.118 30 40 IIEB Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)c1C#N 14170452 IEWJAVZQZSVGFH-UHFFFAOYSA-N 438.490 4.262 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 16732437 IGIGQNBCJLEKIC-FYYLOGMGSA-N 433.504 4.317 30 40 IIEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)COc1ccc(N2CCCC2=O)cc1 16961923 NOHGIRSCCDWRSZ-GYHWCHFESA-N 443.956 4.417 30 40 IIEB COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1OC 19808911 GAUJCOLPOQBZTH-MTDXEUNCSA-N 443.547 4.434 30 40 IIEB CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 19938380 RWRGLDIBMLRUBC-NRFANRHFSA-N 442.581 4.457 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 100974197 XIOGCZIWKVHMSA-QUUARBKMSA-N 430.526 4.235 30 40 IIEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069890 JQTKQDOGNHXBPQ-ISYIFQNYSA-N 442.309 4.050 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O 102630558 NWWCIQHTBBPQIX-CFDPHTCUSA-N 432.885 4.376 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(F)cc1 102705770 QFOTZSJFALYGMT-HOGKFDNTSA-N 441.499 4.237 30 40 IIEB Cc1cc(/N=C/c2c#cc(OS(=O)(=O)c3ccc(F)cc3)cc2)n(-c2ccccc2)n1 409012213 JSVPBYVQOXIJPJ-PCLIKHOPSA-N 433.464 4.439 30 40 IIEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 2255249 VGSCWXAIOLMZAM-JFLMPSFJSA-N 440.532 4.083 30 40 IIEB CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12 8836227 PTYFBMJHPIISAH-LQKURTRISA-N 444.539 4.368 30 40 IIEB N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(CCc1ccccc1)C2 19907676 GJGIORQFSOWFRW-UHFFFAOYSA-N 446.601 4.347 30 40 IIEB Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4C)CC3)o2)cc1 21799549 JNWATBOWJDKWKX-VAWYXSNFSA-N 442.519 4.061 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 44859001 GVQIFRUBQVCERR-HSZRJFAPSA-N 428.492 4.474 30 40 IIEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1nc2ccccc2s1 100628278 VDKFHHPFJIMBSS-CLXZYQIKSA-N 428.514 4.416 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 101238438 YETCQLNOZJVQFP-QGZVFWFLSA-N 429.517 4.362 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 102594640 UHIVNWFZWKPHOW-AYWGPLOBSA-N 445.471 4.339 30 40 IIEB C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(Cc2ccncc2)CC1 257324160 WNLVYOFGWUCAFM-UHFFFAOYSA-N 426.564 4.271 30 40 IIEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2 408977553 WQMQUDOEMAYTPL-AAYPAXKJSA-N 437.839 4.039 30 40 IIEB CCOc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c1O 409231551 LCYYTOCLYBDCJZ-OPZVMXLVSA-N 431.445 4.462 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1 854136 MZCDQILVXXIMEV-UHFFFAOYSA-N 437.974 4.045 30 40 IIEB in-vivo C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)COC)c1C 2625911 BIYMHOKSRUHXHA-INIZCTEOSA-N 425.554 4.183 30 40 IIEB COc1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2O)cc1 8397948 SHRVGFCWYAYFEV-QPJJXVBHSA-N 440.087 4.182 30 40 IIEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)cc1OC 9216011 JDCAJURBSVNGIG-JJFYIABZSA-N 447.399 4.447 30 40 IIEB O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)F)cc2)S1 12376325 BZKWMVSZSDGTIK-WGCOJADFSA-N 438.427 4.234 30 40 IIEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 12469928 KHANTMSKZIASOK-COPMAWBXSA-N 427.526 4.074 30 40 IIEB Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1NC(=O)c1ccco1 13147772 NXDJDCGFMFVEFX-UHFFFAOYSA-N 437.839 4.161 30 40 IIEB C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1 15306024 OPEYIKKTPQCDDY-JOGXUEJDSA-N 443.912 4.185 30 40 IIEB CCOC(=O)/C(C(N)=O)=C1/OC(C(C)(C)C)=C/C1=N\N=C(c1ccccc1)c1ccccc1 102781890 IKEYTIVXEFJEHA-KDMZNUSSSA-N 445.519 4.143 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1cccc(C)c1 102962460 OMZVIAVFGZEJFF-NVWMPKGRSA-N 439.537 4.159 30 40 IIEB CC(=O)Nc1ccc(/N=C/c2cc(Br)c(I)o2)cc1 408949653 BSIZDBJWYWCZHC-FRKPEAEDSA-N 433.043 4.356 30 40 IIEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409134077 OQIOWTWFCKJJCD-GZTJUZNOSA-N 443.297 4.115 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1Cl 409213868 VLXVCJIZZGZWID-AQTBWJFISA-N 434.945 4.344 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OCC)c1O 409229101 JUPRUCYWXHQPPX-RVDMUPIBSA-N 442.924 4.004 30 40 IIEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccn1 409296289 QIOHULYKJGVILR-UHFFFAOYSA-N 436.313 4.152 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1531333416 OOURSZBVIXRNPV-JYQBEENSSA-N 445.273 4.169 30 40 IIEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)[C@H](O)c1ccccc1)c1ccnc2ccccc12 4707188 NHZRPCYNACMXEG-GPTAENCGSA-N 428.532 4.449 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 9282460 SDTHBBJHMAFCGY-QHCPKHFHSA-N 443.503 4.434 30 40 IIEB C/C(=N\OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2n1C(F)F 9376475 QBIWVTWPOYIIDG-YSURURNPSA-N 437.790 4.372 30 40 IIEB O=C1/C(=N\Nc2nc3ccccc3s2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 13574670 YHLHDLLQLZZQPL-GFMRDNFCSA-N 442.460 4.424 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OCC)c1 15920398 VQODXPUHOQVLSA-HSZRJFAPSA-N 446.588 4.368 30 40 IIEB C=CCc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC 24230657 PPKIQHNWPQNLEV-UHFFFAOYSA-N 448.485 4.409 30 40 IIEB CCCCN(C(=O)COc1ccc(C#N)cc1OCC)c1ccc(N2CCOCC2)cc1 40146265 HVXINHMYCYTHPR-UHFFFAOYSA-N 437.540 4.006 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl 102523122 GHAUOJSZMQXZSX-YDJIHCHBSA-N 446.931 4.014 30 40 IIEB C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccc(Br)cc1 3364668 RETULHDUBXAJEJ-IBGZPJMESA-N 448.390 4.040 30 40 IIEB Oc1ccc2ccccc2c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8872273 SCFBWUWJHARKJD-KOEQRZSOSA-N 431.544 4.157 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1 9065642 CCXHPSMEPBJUKA-JOCHJYFZSA-N 432.476 4.133 30 40 IIEB COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1OC 9215956 FJILHIJZFFQNGP-NRFANRHFSA-N 442.475 4.196 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 9334469 AIZCMCPTZFRTEN-HSZRJFAPSA-N 445.519 4.341 30 40 IIEB O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C/c2ccc([N+](=O)[O-])cc2)s1 9434449 DQQDFXGSSIPIRY-ZVBGSRNCSA-N 437.393 4.179 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2c[nH]cn2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 12429090 DVWNIDAWYLVGOB-IBGZPJMESA-N 425.847 4.023 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(C)cc2C)S1(=O)=O 20085749 MDLGFNHMDJETAC-UHFFFAOYSA-N 442.537 4.026 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(F)cc1 20149894 TXHFTYBMHIFEMP-LJQANCHMSA-N 445.560 4.209 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)c1 20264582 SYSBHGNGLLHBCQ-QFIPXVFZSA-N 438.524 4.155 30 40 IIEB CC(=O)N1C[C@@H](C(=O)N2CCS/C2=N\c2cccc(Cl)c2C)Oc2ccccc21 25013747 DRNNBLPDJQAKEG-XHEFNCKESA-N 429.929 4.025 30 40 IIEB CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(nnc2C(F)(F)F)S1 27028728 WMGHYYCPWCANNK-UHFFFAOYSA-N 437.230 4.152 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1 408702461 DRCBYYGVLANNIC-GOSISDBHSA-N 430.482 4.050 30 40 IIEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(OC)c1O 409052935 FFIYTAKZYLHICF-CUFOLSQRSA-N 438.505 4.451 30 40 IIEB CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 703363 YJXWZRIIIURRIR-JOCHJYFZSA-N 432.451 4.398 30 40 IIEB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(C#N)cc2)cc1 9491175 AHPIMRJPOWJSIH-XMMPIXPASA-N 439.471 4.102 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Br)c2)nc2ccccc2c1=O 14017149 RCCDXDMEXLWFON-UHFFFAOYSA-N 444.354 4.384 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O 19015344 TWDXPHOQQJOBBX-XMMPIXPASA-N 443.522 4.217 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1OC 19137990 IEWNQXASHSBVTB-QFIPXVFZSA-N 430.460 4.190 30 40 IIEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 101315157 VVKZNJYOSNGYJN-XWGOGYMWSA-N 444.981 4.051 30 40 IIEB COCCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccccc1 105756092 VDYCSCNRUMVTLN-LRJXLTTPSA-N 433.533 4.447 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccs1 170166244 DUYXCHLAOZHGCP-SFHVURJKSA-N 430.482 4.050 30 40 IIEB COCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)SC1=Nc1ccccc1 254697076 JZLAAKPHSHYBCG-SNSRFIGSSA-N 447.516 4.426 30 40 IIEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1 409385654 IUIPKDDVCRBSMV-UHFFFAOYSA-N 427.489 4.242 30 40 IIEB O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733055 UVIAPUVEVZKOSO-NMONLQQWSA-N 442.423 4.221 30 40 IIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5C4)[C@H]3C[C@H]12 4088964 WTPYXBISXXLCCB-QCWXEWEASA-N 425.569 4.376 30 40 IIEB biogenic COc1ccc(CN(C(=O)CO/N=C(\C)c2cccs2)c2ccccc2C(=O)O)cc1 8387113 WYZSMGZYOBWIHY-LFVJCYFKSA-N 438.505 4.429 30 40 IIEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccccc3)c2ncn1CCc1ccccc1 9463899 XRYYOXZVLBIRIY-STBIYBPSSA-N 444.498 4.419 30 40 IIEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1c(C)cc(C)cc1C 10537170 RCLDSXKTGIKWMA-UHFFFAOYSA-N 427.526 4.047 30 40 IIEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H](C)Oc1ccc(OC)cc1 12654644 HYFDQNGTZYDCJZ-HNNXBMFYSA-N 427.888 4.381 30 40 IIEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1 18198609 LHTLHYZZGODYKF-OAQYLSRUSA-N 433.537 4.386 30 40 IIEB CCCCCCCCn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 97969441 ZHNLIAIAPDJDNJ-ZMOGYAJESA-N 448.930 4.022 30 40 IIEB O=[N+]([O-])c1ccc2nc(/C(=N\Nc3ccccc3)[C@H](O)c3ccccc3Cl)c(O)nc2c1 104296248 WQJPEYCJKWZZBF-LVBKAMOWSA-N 449.854 4.447 30 40 IIEB C=CCOc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 408613788 YFEYAZPANVLWTR-UHFFFAOYSA-N 436.533 4.470 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC 408779470 FGKLJLVUSMKZIJ-KGENOOAVSA-N 448.519 4.496 30 40 IIEB CC/N=C1/S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1CC 408931796 QJXHCSCMSCNUPU-BBWXTVSKSA-N 427.501 4.155 30 40 IIEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OC 408986743 DHXWZTNQHGSVNB-YVLHZVERSA-N 440.883 4.061 30 40 IIEB CN(C)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409303883 IJNGTQKEKGYOKL-UHFFFAOYSA-N 427.346 4.405 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 9313107 VEIUVTUDKWHEIA-SZNDQCEHSA-N 441.911 4.278 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1ccc(OC)cc1 9494057 VZSRDORHUMXSDN-UHFFFAOYSA-N 427.530 4.156 30 40 IIEB CCOC(=O)/C(=C\c1cccc(C#N)c1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1 14179060 AKZQTRKEPMXXBK-WQRHYEAKSA-N 449.923 4.427 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O 19015566 YJCNSZVXMGCLSC-QFIPXVFZSA-N 443.522 4.217 30 40 IIEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1[N+](=O)[O-])n1nc(C(F)(F)F)nc1N2 19642866 CVWVNAQFGZBMNA-DYZYQPBXSA-N 445.357 4.214 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F 20132516 DSLAFTKRLCBGKK-JOCHJYFZSA-N 436.483 4.492 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccccc1 34793288 QXBZUWDWDVUMBC-UHFFFAOYSA-N 436.537 4.427 30 40 IIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cccc(OC)c1OC 97104924 AJWVXODHGISZKW-XXBNENTESA-N 440.492 4.040 30 40 IIEB C=CCc1cc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)ccc1OC 218660219 CCZQYBMEEPIPIX-UHFFFAOYSA-N 428.286 4.166 30 40 IIEB COc1c(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] 408721458 QWOUGKUDODVAOQ-PXNMLYILSA-N 428.426 4.020 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 8836705 FOXBVIMSMLMKCS-MRJHHRETSA-N 442.943 4.112 30 40 IIEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C 9234894 MFUVUOHVKIHNBY-GOSISDBHSA-N 435.461 4.451 30 40 IIEB Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C)cc1F 12645428 YWPXTWQQHHYBNJ-UHFFFAOYSA-N 447.466 4.434 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccn2)cc1F 13732457 PBZPYLWCGXXFKM-GOSISDBHSA-N 439.468 4.086 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 13845569 IUOYKRHQLDEZGV-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB O=C1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 17095748 WGFURKHXFWWBLZ-YOEHRIQHSA-N 428.410 4.181 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 20149923 PLNXAQHTQUBAQP-QHCPKHFHSA-N 448.519 4.362 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nncn2Cc2ccco2)n(C2CCCCC2)c1C 32869327 RUEDREOSQLTBQV-UHFFFAOYSA-N 438.557 4.445 30 40 IIEB Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)cc1 39517802 UJNDXGFOKSHILV-IBGZPJMESA-N 447.491 4.363 30 40 IIEB CN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N/c1cccc(C(F)(F)F)c1 100570213 VYXFOPUVZOZUMW-DYLSKWRDSA-N 435.471 4.016 30 40 IIEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102875023 FEHYXQXNKJCZIQ-MOBKVPTQSA-N 428.444 4.259 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC 205784146 WIKXMHVMQZFMEE-MHWRWJLKSA-N 439.917 4.291 30 40 IIEB CCCCCCCc1nnc(S[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)n1C 408561028 VQAJTSPEKFAAJB-QGZVFWFLSA-N 448.633 4.185 30 40 IIEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc([N+](=O)[O-])cc1 408751689 AASWBVGBTSQRLH-VGOFMYFVSA-N 449.242 4.157 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)[C@@H]1C[C@@H]31 409084319 WWWGXCOKHALONN-FFBMYSOHSA-N 432.907 4.306 30 40 IIEB N#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409297714 XEJSNFZIMXBKSS-UHFFFAOYSA-N 431.452 4.137 30 40 IIEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(F)cc1 409405057 GBDMPYCUSOVVTP-BYIOMEFUSA-N 427.479 4.278 30 40 IIEB C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1 8845288 BQQXWKBYMJRMFU-XMMPIXPASA-N 433.508 4.319 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl 9046356 ZQJSMDCPIDLYJG-NRFANRHFSA-N 442.943 4.187 30 40 IIEB C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 10233150 KCOHZPZNNSTWMN-XMMPIXPASA-N 446.547 4.472 30 40 IIEB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 12140063 HWIHLJCNMGVMPP-HNNXBMFYSA-N 443.594 4.314 30 40 IIEB N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 17750286 KYALBPLGYULVJR-BHIFYINESA-N 429.863 4.263 30 40 IIEB CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(Cl)cc2Cl)C3=O)CC1 22625797 IONFMQKAILQGFC-JAIQZWGSSA-N 433.335 4.453 30 40 IIEB O=C(C[C@@H]1S/C(=N\c2ccccn2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 32771745 GUNMXEWBWGNAFA-LBPRGKRZSA-N 428.823 4.002 30 40 IIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101303338 XZTQJYVRRVGKEY-QNWGQDPCSA-N 441.018 4.220 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1 224484109 LYSFGCWSWQYXIQ-UHFFFAOYSA-N 442.581 4.088 30 40 IIEB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C#N)cc1 408599959 PRCPFWDCAJGYDQ-UHFFFAOYSA-N 448.335 4.303 30 40 IIEB CCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409403231 HFFRZBPJEGLMEU-UHFFFAOYSA-N 444.447 4.261 30 40 IIEB Cc1sc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)n(-c3ccccc3)c(=O)c2c1C 2622465 SBWTUDFFMYUIAT-JOCHJYFZSA-N 440.594 4.211 30 40 IIEB COc1ccc(/C=C/C(=O)c2cccs2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8763190 ZVFFNNSUFXLUOW-UNQHYNRVSA-N 446.572 4.434 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 13845533 NENWUGHSQLMWFH-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB Cc1cccc(C(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)c1 14730270 DKAWDHARVPBOJG-UHFFFAOYSA-N 444.514 4.463 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313372 OHPHZVCKSLBMAZ-MRJHHRETSA-N 434.423 4.313 30 40 IIEB CC(C)c1ccccc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101316615 UQFXTULWFMQZHC-ANUZPMASSA-N 434.627 4.382 30 40 IIEB O=[N+]([O-])c1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1 102648741 MEPGFXSCMACINL-APSNUPSMSA-N 447.026 4.418 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccccc2Cl)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102689238 GOVXGMVYTVUIIY-LFVOPCPISA-N 438.823 4.463 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccco3)ccc2O1 102771512 ANZWUJNJHGAJTQ-XTNNDJGYSA-N 429.472 4.267 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 170138069 JZXVSUXPNYJPKV-HXUWFJFHSA-N 429.900 4.439 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 408614864 IYLCHMJANSZTCX-UHFFFAOYSA-N 440.496 4.225 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4C)CC3=O)Nc3ncnn32)c(OC)c1OC 9232546 LKWFQIUHLXRXHO-NYHFZMIOSA-N 446.507 4.028 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 9353621 BJRIOQOUSUEXAG-HJPURHCSSA-N 435.520 4.358 30 40 IIEB biogenic CCc1ccc2[nH]c3nc(N/N=C/c4cc(Br)ccc4OC)nnc3c2c1 12413490 BJWHVXKMWPSOJG-UFFVCSGVSA-N 425.290 4.286 30 40 IIEB COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccc(OC)cc2)cc1 13574632 CDIPOMZACWYORS-OAQYLSRUSA-N 442.475 4.196 30 40 IIEB C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 14251423 CZFZAVZYTAVLEA-RDJZCZTQSA-N 446.642 4.095 30 40 IIEB Cc1c(/C=N/CCCNc2ccc([N+](=O)[O-])cc2)c(O)n2c(nc3ccccc32)c1C#N 16249453 SDJHHPVGSUVMKM-AFUMVMLFSA-N 428.452 4.203 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102549449 WVZBSRQLGPRVNV-ZHHPLPSFSA-N 427.456 4.080 30 40 IIEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c1 102799558 VGLINGIOPYMULF-HOGKFDNTSA-N 433.435 4.469 30 40 IIEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3c(CC)cccc23)C1=O 409135863 QWGFKANUILAYTD-ZHZULCJRSA-N 437.565 4.439 30 40 IIEB COc1ccc2[nH]c(CN3CCC[C@@H](c4csc(Nc5ccc(C#N)nc5)n4)C3)cc2c1 585295244 RKULEBRZUQKRAC-MRXNPFEDSA-N 444.564 5.023 30 40 IIEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3cc(N4CCCC4)nc(N4CCCC4)n3)o2)c1 9031872 LPSQFJNDFCBWBO-LFVJCYFKSA-N 447.499 4.291 30 40 IIEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc4c(c3)OCO4)c2C#N)C1 10001038 WLQNMBVVRXEJHX-AWEZNQCLSA-N 440.521 4.295 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 16890285 JFDOJBDAQHWTMK-UHFFFAOYSA-N 439.562 4.425 30 40 IIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20232383 YMAIXPKUOCHOPA-OAQYLSRUSA-N 442.943 4.269 30 40 IIEB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cccc(C#N)c3)c2C)cc1OC 21375172 JYURHQLNINRSES-UHFFFAOYSA-N 446.503 4.276 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)c1ccccc1 33662098 MPXURCFRWIIJKX-UHFFFAOYSA-N 426.929 4.023 30 40 IIEB COc1cc(/C=C/C(=O)c2ccc(N3CCC(O)CC3)cc2)cc(Br)c1O 83921274 IUFJYAJXHJFGBO-FARCUNLSSA-N 432.314 4.021 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1 102883861 HZRMCMJAMLTSKV-NMSSPVSYSA-N 445.471 4.234 30 40 IIEB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@]32C1 118936538 RSUAVPFYNLFGOC-CPRKPVGWSA-N 432.557 4.140 30 40 IIEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 224840750 NBHSHWUVFMNWAZ-UHFFFAOYSA-N 444.734 4.255 30 40 IIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(I)c1 226333327 RJNKIPGDKNURKO-CSKARUKUSA-N 436.220 4.199 30 40 IIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O 409078959 JNNJYPAJLDLUJV-UYRXBGFRSA-N 438.549 4.360 30 40 IIEB N#Cc1c(/C=C\c2ccc(Cl)cc2Cl)c(C(=O)O)nn(-c2ccc(F)cc2)c1=O 409193549 GHLJXRAACQMQMZ-WAPJZHGLSA-N 430.222 4.419 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(C)C)nnc12 3317585 UBPVDXBSECQJIP-UHFFFAOYSA-N 433.537 4.084 30 40 IIEB C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(N(C)C)cc2)cc1 8432203 LBSXHCLCTHXYHU-XMMPIXPASA-N 442.519 4.229 30 40 IIEB C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1 9320298 LQLTXICPQFVKRR-HNNXBMFYSA-N 443.481 4.331 30 40 IIEB CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1 12418428 AUBLQZXZMPGVNG-UHFFFAOYSA-N 430.508 4.273 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 13133848 NKRHKYCLCGBUIQ-INIZCTEOSA-N 436.518 4.194 30 40 IIEB C=CCOc1c(Br)cc(/C=N/n2c(CC)n[nH]c2=S)cc1Br 15985716 KNBJCOHPCICVQA-CAOOACKPSA-N 446.168 4.475 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 20059144 FAFUYSQBPAULSL-JBEBIEQOSA-N 447.535 4.260 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1 20132708 VNCOMFULNAQOGV-HSZRJFAPSA-N 436.552 4.349 30 40 IIEB C=CCc1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OCC)c1O 57760539 LUWQUQOKXJRIJF-OAQYLSRUSA-N 446.551 4.044 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 66088900 SXTLJHLSBBJBRS-FQEVSTJZSA-N 429.900 4.354 30 40 IIEB CCCCCCCCn1c(N/N=C\c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 100896110 ZHNLIAIAPDJDNJ-CFRMEGHHSA-N 448.930 4.022 30 40 IIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N\NC(=S)Nc1ccccc1)c1ccccc1 100946282 ZYNZKQXPWWRSLX-LXAYZEPESA-N 427.533 4.416 30 40 IIEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccc(C)c(C)c2)C(=O)O1 102500536 WXPZSDXWOSQTCL-CJZRDCOESA-N 440.499 4.443 30 40 IIEB CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C#N)cc1 408607638 UDCHJELRAWQLDV-YRNVUSSQSA-N 448.435 4.350 30 40 IIEB C=CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1 408635288 ZWMJRRIQPFMBFC-GRSHGNNSSA-N 439.493 4.272 30 40 IIEB N#Cc1c(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)sc2c1CCCC2 409170695 WRSPWUCWZCSSLP-VULFUBBASA-N 432.549 4.063 30 40 IIEB COc1cc2c(cc1CN1CCC[C@H]1c1cccc(Nc3ccc(C#N)nc3)n1)OCO2 585295409 YLHYMPDNLCJRQF-FQEVSTJZSA-N 429.480 4.166 30 40 IIEB COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1 12421092 XPIRTSRJONLRAZ-UHFFFAOYSA-N 438.509 4.140 30 40 IIEB Cc1ccc(N/C(S)=N/c2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1Cl 13638043 YKDDWMMLDGHLCF-UHFFFAOYSA-N 433.946 4.269 30 40 IIEB C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccccc1OCC 14121766 HIAOAHTXJANSMS-UHFFFAOYSA-N 438.553 4.481 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(Cc2ccccn2)C1 19015880 JSKFZVYQBJFSAA-HHHXNRCGSA-N 426.564 4.271 30 40 IIEB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@@H](C)[C@@H](C(=O)OCC)C2=O)N1 28641014 XTCPQGMXPXEZJO-JSNMRZPZSA-N 443.515 4.172 30 40 IIEB C=CCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21 100874543 KAVACJHBOVZQPS-LNVKXUELSA-N 428.579 4.331 30 40 IIEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OC 408759649 ISEDFZQFOSAQRZ-MOSHPQCFSA-N 440.521 4.091 30 40 IIEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC 409074454 LVZFZRMLVUYSMX-HMMYKYKNSA-N 432.476 4.045 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1O[C@H](C)C(=O)O 409220550 BJEDKVOENHIILX-FFCYNSPCSA-N 432.885 4.092 30 40 IIEB N#Cc1ccc(Oc2ccc(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)cc2)nc1 520332615 NJFIRCBDCMTCRG-HXUWFJFHSA-N 442.523 4.083 30 40 IIEB CC(C)Cc1ccc(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 709188 WCNVWWXRYKZXTR-QGZVFWFLSA-N 444.354 4.338 30 40 IIEB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 2246214 BVTLYTCLTQUYID-VULFUBBASA-N 426.505 4.040 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1cccc(Br)c1 2463577 UNKXAEHZOKSKFE-GOEBONIOSA-N 435.343 4.217 30 40 IIEB CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1 3363962 OVIHQBKSKWCIFQ-LLVKDONJSA-N 435.596 4.037 30 40 IIEB CN/C(=N\c1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 8396196 NCQITQAWAZLCMA-OAHLLOKOSA-N 425.407 4.117 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3F)ccc2O1 9124706 LWSSPIADDXKRPP-IQMFZBJNSA-N 444.462 4.323 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1 9272517 ZHCRISHGDRFXRQ-JXFKEZNVSA-N 427.884 4.106 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(F)c1 9289911 COQHABXJRPPEKA-ZDUSSCGKSA-N 426.473 4.118 30 40 IIEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2)cc(OC)c1OC 13568510 ZDULOYGFWZBWRG-WMLDXEAASA-N 441.911 4.370 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)Cc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 14730261 DGOYAXWYBFPXFI-UHFFFAOYSA-N 444.514 4.083 30 40 IIEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4)o3)cc2)C1 36627870 RVAKCSVGYZNTMF-QGZVFWFLSA-N 436.537 4.246 30 40 IIEB C=CCSc1nnc(CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)n1CC=C 94992768 VSJIIWNKLQBDLM-UHFFFAOYSA-N 431.612 4.211 30 40 IIEB C=CCOc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 224081852 WQZJMWFJMOELCT-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB C=CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 224331217 DWNAIYXJELTMHO-PGMHBOJBSA-N 448.475 4.271 30 40 IIEB COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)ccc1OCc1ccc(C(C)(C)C)cc1 934685 INDKLWPVBKPSLL-ZMOGYAJESA-N 438.553 4.377 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8895361 LKWXFPIQWLAPAX-QFIPXVFZSA-N 446.459 4.339 30 40 IIEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1 9934791 WIUKQTOSPQMFDC-MZHDSZJTSA-N 447.516 4.426 30 40 IIEB C=CCNC(=O)[C@@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1ccc(OC)cc1 12745754 IGRWGVOMLJVYTO-CQSZACIVSA-N 443.594 4.109 30 40 IIEB Cc1ccc(N(CCC#N)C(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1 12766268 STSKTOJVLZAZSB-UHFFFAOYSA-N 428.521 4.163 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NCCc1ccccc1 14133416 JZWSSSLDHWMUOH-UHFFFAOYSA-N 436.581 4.057 30 40 IIEB CCOC(=O)[C@H]1C/C(=N/Nc2ccccc2)[C@H](C(=O)OCC)C/C1=N\Nc1ccccc1 36028908 LUZLKCUFEJJPFR-MYYYWZMKSA-N 436.512 4.075 30 40 IIEB C=CCn1c(C)nnc1SCC(=O)Nc1cc(Br)ccc1Br 38536889 GAFRRNYISBVRPK-UHFFFAOYSA-N 446.168 4.028 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102885317 KUVPVVGFQIARHV-HOGKFDNTSA-N 448.475 4.325 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1C[C@H]31 222325019 RVDYFDAXNLKYJU-VTIICDJDSA-N 426.394 4.352 30 40 IIEB O=C(Oc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1 1439222 CWXMVBULOQBCSW-KOEQRZSOSA-N 431.448 4.401 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 2758325 QOVRARIBOSURTJ-DVECYGJZSA-N 435.495 4.377 30 40 IIEB CCOc1cc([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3ncnn32)ccc1O 6600477 HVTIVEVFQSGPIZ-NYHFZMIOSA-N 436.899 4.452 30 40 IIEB C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2cc(Cl)ccc2c1=O 9085405 IEJMAHDBUPJWQP-UHFFFAOYSA-N 445.884 4.303 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 9235047 STMQJKIHAYPYEC-MRJHHRETSA-N 438.911 4.460 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@@H]2c1cccnc1 9433908 PPFAXUZPLRNNHU-LJQANCHMSA-N 439.475 4.059 30 40 IIEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(C#N)cc2)cc1 9491174 AHPIMRJPOWJSIH-DEOSSOPVSA-N 439.471 4.102 30 40 IIEB CC(=O)N(C)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1 9553670 TZERSAUCFKMXDB-YYADALCUSA-N 446.536 4.292 30 40 IIEB Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 13569908 ZMBBJEACTPDORP-QHCPKHFHSA-N 436.552 4.312 30 40 IIEB CC(=O)OC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 13608154 ZXJUYYVXWSPYDJ-UHFFFAOYSA-N 433.485 4.006 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 20981473 SYJWSWAWNZVOOS-JXFKEZNVSA-N 436.537 4.120 30 40 IIEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCn1cnc2sccc2c1=O 21299876 FEISRCWNTLVIKN-QOCHGBHMSA-N 432.958 4.073 30 40 IIEB N#Cc1ccc(CN2CCC([C@@H]3CCCCCN3C(=O)C3CCOCC3)CC2)c(F)c1 70040190 IJCSHLQPRBODNN-DEOSSOPVSA-N 427.564 4.107 30 40 IIEB CC(C)/N=C(\CC(N)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F 100086646 KTJWZTDGPOHELR-GOTRBWPWSA-N 430.233 4.294 30 40 IIEB CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 100822368 GRBKSRVYRYYYRE-ROMGYVFFSA-N 432.501 4.325 30 40 IIEB C=CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccccc2F)s1 101325148 HRWJBZDUOVLGSM-IDTYTIONSA-N 443.481 4.175 30 40 IIEB CC(=O)[C@H](C(=O)Nc1ccccc1)[C@H](c1ccccc1)[C@@H]1C(=O)ON=C1c1ccccc1 103119135 VIVNKSWALYPTLZ-VABKMULXSA-N 426.472 4.191 30 40 IIEB COc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409039575 RJWIXMFFGILSOW-SQFVCTCFSA-N 427.114 4.180 30 40 IIEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O 409060411 ZRFDMZSLBXRJAZ-UKTHLTGXSA-N 449.677 4.325 30 40 IIEB CC(=O)/C=C/c1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C 1772592011 WHSVMLKIVYFFBS-QEZKMPLKSA-N 428.569 4.394 30 40 IIEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)cc1 1275091 WFRUQEJCRBPLQE-MZJWZYIUSA-N 436.475 4.315 30 40 IIEB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](/N=C1\C(=O)Nc3ccccc31)[C@@H]2/N=C1\C(=O)Nc2ccccc21 4266672 ZMXJAYOHFGCVLF-JKYVSBRESA-N 426.520 4.063 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9076486 IQHKJEBSCMDGCK-NRFANRHFSA-N 448.431 4.365 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccc(N[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2)cc1 9220103 ZZKDVGAPNJGLNF-QGZVFWFLSA-N 434.521 4.107 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4C)CC3=O)Nc3ncnn32)c(OC)c1OC 9232550 LKWFQIUHLXRXHO-OYHNWAKOSA-N 446.507 4.028 30 40 IIEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C 9234849 BELJXUPQKTZKOL-SFHVURJKSA-N 435.461 4.451 30 40 IIEB COC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 9390665 QFCUKQOSAOWQLG-UHFFFAOYSA-N 434.473 4.287 30 40 IIEB N/C(=N\c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 12428727 KEYVWVUFHCQWCC-AWEZNQCLSA-N 438.734 4.114 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1sccc1-c1ccccc1 12549687 ASFFTHDHIHPGHZ-UHFFFAOYSA-N 425.535 4.138 30 40 IIEB C=CCc1ccc(OC[C@@H](O)Cn2nc3c4c(cccc42)C(=O)c2ccccc2-3)c(OC)c1 12898570 WJSZKKBKYFVTGK-SFHVURJKSA-N 440.499 4.425 30 40 IIEB Cc1cc(C)cc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2C[C@@H]2CCCO2)c1 105757434 MLMACZHRCGXWOK-DEEWYZQESA-N 437.565 4.443 30 40 IIEB C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1 224967195 DTTGOMWLDFCZKH-UHFFFAOYSA-N 430.309 4.170 30 40 IIEB C#CCOc1c(Br)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OCC 409090776 QCBZIGDMXXNKSP-ATVHPVEESA-N 447.329 4.085 30 40 IIEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2ccc(C(=O)O)cc2)n1 585294609 SGQKPHTUPFPTGO-JOCHJYFZSA-N 428.496 4.221 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC 6244976 ASMCYXUZRSRWIY-QFIPXVFZSA-N 430.460 4.190 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 13879962 KZTRCVGNIMTQPX-YQMDHOPXSA-N 429.929 4.495 30 40 IIEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)c2c1 15920345 GEPGHBFQTCKFEP-NRFANRHFSA-N 432.432 4.184 30 40 IIEB Cc1ccc(NC(=S)N/C(=N\CS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 32501419 IUOANQIQMSLSRG-UHFFFAOYSA-N 437.590 4.468 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1 101288219 QMEMQMXBWUSIGQ-JBCNATCCSA-N 449.532 4.021 30 40 IIEB C#CCn1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)c2ccccc21 408896909 LRWJPAIXPJMCFC-UHFFFAOYSA-N 428.532 4.334 30 40 IIEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)c(Br)cc1OC 409074568 VLEDSCPPJANYFX-RGVLZGJSSA-N 433.331 4.286 30 40 IIEB C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1[C@@H]1COc2ccccc2O1 8900502 OUOWQOAQRYISFS-NRFANRHFSA-N 448.548 4.048 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 9329388 NPOKDSCWESQCQD-QFIPXVFZSA-N 441.499 4.475 30 40 IIEB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)S(C)(=O)=O)c1 10368661 UUMSCLHMIWHEQY-UHFFFAOYSA-N 433.533 4.280 30 40 IIEB CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 30823038 JPDIQCLMHNGORZ-VWLOTQADSA-N 449.526 4.495 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccc(C)c(C)c1 32777107 RBQBWFTUYMDTLQ-HXUWFJFHSA-N 441.645 4.079 30 40 IIEB C/C(=N\NC(=S)Nc1ccccc1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100643609 GOZVKRUMHVOYPL-WGOQTCKBSA-N 428.517 4.407 30 40 IIEB N#CCOc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 106741623 YVNCZKUAWZHOGY-WSVATBPTSA-N 428.853 4.208 30 40 IIEB COc1cc2cc(C#N)c(SCC(=O)NCCc3c[nH]c4ccccc34)nc2cc1OC 1355237 VMUDHVQDWBZBOY-UHFFFAOYSA-N 446.532 4.056 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)ccc1O 9354496 RJXOLUBLQRNADR-QGZVFWFLSA-N 442.880 4.294 30 40 IIEB COc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)cc1OC 32984325 VFPPLZFUYWIMRC-UHFFFAOYSA-N 439.464 4.493 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc1OC 33932328 LCHYSSNEHNYSJN-DHDCSXOGSA-N 428.828 4.126 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN[C@H]3CCCC[C@H]3Cc3ccco3)C(=O)O[C@@H]1C2 217396240 GXZYBCLGOGIELF-FNNAARRDSA-N 427.585 4.498 30 40 IIEB C=CCN(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1 224471199 JAYOZQNEJWOSPQ-UHFFFAOYSA-N 445.544 4.382 30 40 IIEB CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@H]1O 248248032 HVUMOYIDDBPOLL-ZQRMPTRQSA-N 430.626 4.273 30 40 IIEB endogenous,in-man O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cccc(C(F)(F)F)c3)o1)[C@H]1C=C[C@H]2C12CC2 408728769 TXJDRKOKHUGQQZ-SDJISZFESA-N 426.394 4.497 30 40 IIEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1 1081801554 QMOJGOLHYGQLEH-CIPMJJFUSA-N 442.423 4.236 30 40 IIEB CCOc1c(Br)cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC 959410 DZIGKQMPLYFQRH-KRWDZBQOSA-N 447.333 4.106 30 40 IIEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1 2431220 PDSOLNYZAYITGF-LJQANCHMSA-N 431.473 4.268 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(F)c1 3259111 PWFMTZAFSWQJPD-UHFFFAOYSA-N 426.517 4.475 30 40 IIEB C#CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 8384080 ZBGMRJIKGVTGBZ-UDWIEESQSA-N 433.464 4.089 30 40 IIEB N#Cc1c(O)nc(SCC(=O)Nc2ccccc2C(F)(F)F)nc1-c1ccccc1 8844186 JEDLNFGJKQHJCF-UHFFFAOYSA-N 430.411 4.470 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@@H]2c1cccnc1 8994787 NVVBPUMWABIXIW-OAQYLSRUSA-N 437.503 4.278 30 40 IIEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063696 BBBBSGMRJCZZDM-UHFFFAOYSA-N 429.923 4.246 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)ccc2OC(F)F)c([N+](=O)[O-])c1 9439278 QDNGELPNLPHXQK-CNHKJKLMSA-N 431.149 4.313 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 9454375 BDBMYVBFSSIHFK-MZNJEOGPSA-N 440.499 4.226 30 40 IIEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc2c(c1)OCO2 12408459 FRYIWOAEXUZBEW-UHFFFAOYSA-N 438.505 4.105 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)CSc3nc(N)c(C#N)c(C4CC4)c3C#N)c2C#N)C1 13577361 LOEKHVRDDBNURD-NSHDSACASA-N 448.577 4.073 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC[C@@H]3C)C2=O)c(OC)c1OC 20610591 MSEOPMLEOSBVGK-MNAFEPAFSA-N 439.508 4.409 30 40 IIEB biogenic CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2/N=C/c1cccc2[nH]ccc12 32095575 DEROKDRSSKZIQM-IPBVOBEMSA-N 428.536 4.040 30 40 IIEB N#Cc1c(F)cccc1NC(=O)CN1CCC(c2cccc(Nc3ccccn3)n2)CC1 257270241 MTHAMLMJIRLJGQ-UHFFFAOYSA-N 430.487 4.049 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409044241 UUACYZHDIPIJCG-VGOFMYFVSA-N 449.677 4.325 30 40 IIEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O 409305571 NDZQHLLSDTZOEJ-MRXNPFEDSA-N 449.507 4.187 30 40 IIEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)o1 409338360 IKTOAEDAJCUWLK-LICLKQGHSA-N 437.527 4.426 30 40 IIEB C=CCn1c(SCC(=O)NCc2cc(C)c(O)c(C)c2)nnc1-c1ccc(F)cc1 3332832 FLZSDJZMDKQTKD-UHFFFAOYSA-N 426.517 4.001 30 40 IIEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 4144339 MLAQSFSNYZQTEL-QHCPKHFHSA-N 428.492 4.205 30 40 IIEB CC(=O)c1ccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)cc1 12324962 ROMBRJLAJQOICC-UHFFFAOYSA-N 445.475 4.285 30 40 IIEB CCOC(=O)[C@@H]1C/C(=N\Nc2ccccc2)[C@H](C(=O)OCC)C/C1=N/Nc1ccccc1 15218648 LUZLKCUFEJJPFR-LPCYTTHXSA-N 436.512 4.075 30 40 IIEB CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 16139100 DGERENOKHLMONO-ZVHZXABRSA-N 448.504 4.475 30 40 IIEB COc1ccc(-c2nc(NCc3ccc(CN4CCCCC4)cc3)nc(O)c2C#N)cc1 40130017 DTEVHNXWARRVHR-UHFFFAOYSA-N 429.524 4.327 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 102704887 XARVQHSLPNAWKZ-YDJIHCHBSA-N 429.538 4.159 30 40 IIEB O=C(CN1C(=O)/C(=N/Nc2ccc(F)cc2)c2cc(Cl)ccc21)Nc1ccc(F)cc1 102941526 OUMLJTYTKQYYRZ-SGWCAAJKSA-N 440.837 4.420 30 40 IIEB S=C(N/N=C\c1cccc(I)c1)NC12CC3CC(CC(C3)C1)C2 104103338 SQVHGWGNQYPRNL-JAIQZWGSSA-N 439.366 4.058 30 40 IIEB C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)cc1 224044240 COAMMLSXCZAEKP-UHFFFAOYSA-N 438.505 4.313 30 40 IIEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cccc([N+](=O)[O-])c1 408754404 UEANMYNKLLCIFU-VGOFMYFVSA-N 449.242 4.157 30 40 IIEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cc(OC)ccc1OC 959784 WEZAIUBWTNRPFC-KRWDZBQOSA-N 441.553 4.100 30 40 IIEB CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OCC)cc2)c2nc3ccccc3nc12 2246322 MAVCOJJMUKYFGE-LQKURTRISA-N 444.539 4.368 30 40 IIEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccc(F)cc5)c4ncn3n2)cc1 9344600 LAMHKGDEEMFHOT-KKMKTNMSSA-N 444.470 4.383 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2scc(-c3cccs3)c2c1=O 11380844 HLLHTYCSSUOUJH-UHFFFAOYSA-N 444.563 4.400 30 40 IIEB C/C(=N\OCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCO2 13098671 YIEKVSDZFKKOPL-YZSQISJMSA-N 431.444 4.249 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20101614 JCMDISMQNIEEEI-NRFANRHFSA-N 429.428 4.176 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC 408788403 CTOYLUDVTBLZHK-LDADJPATSA-N 440.883 4.142 30 40 IIEB COc1cc(Cl)cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c1O 408939544 SWPFNTXKXGYQOZ-LQICEKFDSA-N 432.885 4.295 30 40 IIEB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409253073 YOLAZAZKCJXISB-VCHYOVAHSA-N 425.872 4.102 30 40 IIEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 409370537 SPBXBYWTSBYXTB-QFEZKATASA-N 449.463 4.480 30 40 IIEB COc1cc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2ccccc2C#N)ccn1 585105828 RFBUNOKBOFPSOG-UHFFFAOYSA-N 425.488 4.337 30 40 IIEB COc1cc2c(cc1CN1CCC[C@@H]1c1cccc(Nc3ccc(C#N)nc3)n1)OCO2 585295410 YLHYMPDNLCJRQF-HXUWFJFHSA-N 429.480 4.166 30 40 IIEB O=C(C[C@H]1S/C(=N\Cc2ccccc2)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl 3592438 YEMWMRGQTWPLCJ-OAHLLOKOSA-N 441.862 4.475 30 40 IIEB C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccc(C(C)(C)C)cc2)c(OC)c1 8958838 YHVLSUGXORAPFP-YZSQISJMSA-N 441.597 4.435 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 9379957 KLDZZYZQEFLDRG-QHCPKHFHSA-N 445.471 4.495 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C 13427142 AGJDTYFKOHFYES-QHCPKHFHSA-N 436.552 4.314 30 40 IIEB C=CCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1nc2c(s1)CCCC2 23684461 LATHEOUJHCUNQJ-UHFFFAOYSA-N 434.565 4.291 30 40 IIEB COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3Cl)N3CCOCC3)o2)cc1 27757480 KILAELQJTKFCNL-OAQYLSRUSA-N 438.915 4.361 30 40 IIEB N#Cc1nc(Cc2cccc3ccccc23)oc1NC[C@@H](c1ccco1)N1CCOCC1 27795068 KMMNMXJQAUVVBM-QFIPXVFZSA-N 428.492 4.369 30 40 IIEB C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)C2CCCC2)CC1 72345269 ZTXODKWCUNGZMV-UHFFFAOYSA-N 431.580 4.392 30 40 IIEB COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br 100928204 KYNCDCQYUPMABB-VIYXUHAESA-N 447.310 4.390 30 40 IIEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)s1 102528457 IKQCVNXWKCFLNK-NHFXJNLRSA-N 441.597 4.257 30 40 IIEB C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 224807140 GOYXPXNSJFPOQL-UHFFFAOYSA-N 426.332 4.156 30 40 IIEB CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(Cl)ccc1OC 408636970 DRGDEVONYZTWSI-UHFFFAOYSA-N 427.917 4.229 30 40 IIEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccc(Cl)cc1 408886079 HWSJANAUNCONHX-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB Cc1cc(NC(=O)c2nn(-c3c(Cl)cc(Cl)cc3Cl)cc2O)nn1CCC#N 507703581 PSYLXGOZROFKBE-UHFFFAOYSA-N 439.690 4.209 30 40 IIEB Cc1cc(SCC(=O)OCC(=O)Nc2ccccc2C#N)c(C)cc1Br 3287539 AFFCHSYXKQSOLT-UHFFFAOYSA-N 433.327 4.212 30 40 IIEB COc1ccccc1C(=O)Nc1ccc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1 3403721 GBDGDDZFUFCHMB-UHFFFAOYSA-N 435.867 4.490 30 40 IIEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(OC)c1 8427456 HCFUQOKZWLXSQQ-LFVJCYFKSA-N 433.516 4.069 30 40 IIEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC)cc1 9428357 HPPDOCBYNSVMGO-KHUIZHDGSA-N 441.553 4.464 30 40 IIEB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)S(=O)(=O)c1ccc(C#N)cc1 9487406 CCQYTYQZZKBESI-UHFFFAOYSA-N 442.562 4.418 30 40 IIEB O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccc(C(=O)/C=C/c2ccco2)cc1 13575635 CFVSVJQHWMROHC-VAWYXSNFSA-N 449.434 4.460 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nnc1-c1ccncc1 14188685 ZWWIPZVJAGKFOF-INIZCTEOSA-N 435.553 4.484 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)cc1 15952315 HSAILZBGXNCOLQ-IBGZPJMESA-N 435.867 4.312 30 40 IIEB CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O 97954436 HAOYCGBTGHOHOG-IBGZPJMESA-N 437.588 4.353 30 40 IIEB CCCCCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCCOC)cc1 97981681 FHPBAMPUICGZIM-NRFANRHFSA-N 434.602 4.408 30 40 IIEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 102931294 OAPPSDUGUPSEIY-AYWGPLOBSA-N 445.471 4.426 30 40 IIEB O=C1[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@]1(Cl)C(=O)C(Cl)=C(Cl)[C@@]21Cl 104037600 DWFAWQIONXMAJQ-ZYUZMQFOSA-N 435.732 4.454 30 40 IIEB C=CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1Cl 409076333 ASNXVTRYJZNAGR-VBKFSLOCSA-N 435.929 4.253 30 40 IIEB C=CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409408308 XNLSJVKTWVAHMQ-UHFFFAOYSA-N 426.432 4.419 30 40 IIEB O=C(ON=C1C=CC(=NOC(=O)c2ccc(Br)cc2)C=C1)c1ccccc1 2073225 VTOBBQMGOHHDAB-UHFFFAOYSA-N 425.238 4.301 30 40 IIEB COc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 2245711 BHTDHSLZNUKLGE-JOCHJYFZSA-N 441.466 4.467 30 40 IIEB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 8915964 KKDREITZFMNMRK-SRZZPIQSSA-N 445.500 4.161 30 40 IIEB COc1cc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(OC)cc1NC(=O)c1ccccc1 9254282 SRPQIBOOHIMORZ-MRXNPFEDSA-N 445.475 4.234 30 40 IIEB CCCCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21 9281908 ZEWDGHVOOGFBNP-BYNJWEBRSA-N 439.519 4.069 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 9380313 JLCDKIYWKZEKPV-JOCHJYFZSA-N 439.508 4.017 30 40 IIEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/C2CCCCC2)c([N+](=O)[O-])c1 12539231 CHMQJQUQIPOKDZ-FYJGNVAPSA-N 446.485 4.072 30 40 IIEB CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 17113609 UPYZIKRIGXBVHL-QGZVFWFLSA-N 439.537 4.200 30 40 IIEB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccncc1 22116492 DDSUOCSNHSNWEI-GAJHUEQPSA-N 434.569 4.173 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 24672060 TXHXPJZFSQPADV-NRFANRHFSA-N 431.533 4.172 30 40 IIEB C=CCN(C(=O)Cn1cnc([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 26123637 QQTJMRDWANSMOT-UHFFFAOYSA-N 438.296 4.441 30 40 IIEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)c2c1 44167362 NDIMYPDJFPOBAH-UHFFFAOYSA-N 428.536 4.346 30 40 IIEB O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1N1CCOCC1)c1ccccc1 98086961 KEQVMPMVYGOQBN-PCLIKHOPSA-N 446.463 4.140 30 40 IIEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC)C2=O)cc1Br 409066080 LNPPWCCWMZPSKK-XYOKQWHBSA-N 445.132 4.280 30 40 IIEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O 2486832 JNVQEWKMYXBDHU-UHFFFAOYSA-N 446.883 4.330 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 13123351 HATRABWBOPCWJU-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccccc2OC)n1-c1ccc(OCC)cc1 16864757 HJRUOJZXEVYNGP-INIZCTEOSA-N 438.553 4.124 30 40 IIEB C[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccc2ccccc2c1 31619652 IVBMLTVLRBWDOF-MRXNPFEDSA-N 440.528 4.431 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(OC)cc2)cc1 102926004 IOCFBMOSFHNELC-LFVOPCPISA-N 436.489 4.177 30 40 IIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223558186 LJHQOXUZWPTJMS-AREMUKBSSA-N 428.532 4.310 30 40 IIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1Cl 409216552 JHGMPVBAWQNBEU-WQRHYEAKSA-N 434.945 4.034 30 40 IIEB COc1ccc(-n2cccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409283736 SUYPVMZANJYHKA-UHFFFAOYSA-N 437.297 4.149 30 40 IIEB CC[C@@H](C)/N=C(\O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 2938183 IKONLAFXVUXEGK-KDOFPFPSSA-N 439.375 4.094 30 40 IIEB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1 3260029 SFPJQHVLFPETRJ-SFHVURJKSA-N 427.504 4.463 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)s1 4762805 SWHITKPZRGUPDY-NWXLUKJOSA-N 443.565 4.155 30 40 IIEB Cc1ccc([C@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c2ccccc2)cc1C 13011989 IHGVZJOCNFKHLT-XMMPIXPASA-N 447.560 4.015 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3s2)n(C[C@H]2CCCO2)c1C 13098062 SVQSWFLROLOFEL-OAHLLOKOSA-N 426.567 4.496 30 40 IIEB COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1 13785607 BRMWQJFCEFENML-UEXGIBASSA-N 443.551 4.044 30 40 IIEB CCOc1ccc(/N=C2/S/C(=C/C(=O)OC)C(=O)N2c2ccc(OCC)cc2)cc1 14729776 RCPKMMQZTDXMJK-OEEVFVCYSA-N 426.494 4.308 30 40 IIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1O 36490173 RBXGDKKYWQLZGY-IDUWFGFVSA-N 445.067 4.280 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3ccc(C)c(C)c3)NC)C2=O)cc1 100567312 QWOGUGSKXWQHPI-FQEVSTJZSA-N 425.554 4.364 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(OC)c1O 409213139 ORVABLRJNNFWCI-UNOMPAQXSA-N 438.505 4.113 30 40 IIEB CCOC(=O)COc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OC 409213676 VHNUJKGXXKNVQJ-WOJGMQOQSA-N 446.912 4.182 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 677268 XKMIPWOUSVQEEE-UHFFFAOYSA-N 434.945 4.029 30 40 IIEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccccc1 3662663 BOZOGPIOQNHLII-KGENOOAVSA-N 436.533 4.499 30 40 IIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9302118 DNOFLEWNEFCVSN-ZHHPLPSFSA-N 434.536 4.015 30 40 IIEB NS(=O)(=O)c1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1 13060879 VRQZFMBXWYRKFE-JLHYYAGUSA-N 435.530 4.144 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 17057312 BAXWEHCWRAGRJS-QFIPXVFZSA-N 432.451 4.398 30 40 IIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)cc3)oc12 20219437 BNFDBSKXDDLTTD-QFIPXVFZSA-N 448.519 4.280 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1cccs1 100974391 RBSWHHVZYQJTBZ-NDINLBLUSA-N 441.559 4.144 30 40 IIEB Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 102726520 GLJVNQYIUZDVAB-AYWGPLOBSA-N 436.552 4.156 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2ccccc2C)S1(=O)=O 219186871 AXZRNVXXVFCCLA-UHFFFAOYSA-N 444.556 4.407 30 40 IIEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Cl)c2)C2=C1CCCC2=O 409069606 WIBHZKPHYDOYMK-UHFFFAOYSA-N 429.900 4.237 30 40 IIEB C#CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OCC 409131360 IHZKCECSXQQDGE-UYRXBGFRSA-N 440.908 4.151 30 40 IIEB C#CCOc1ccc(C[C@H]2SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1Cl 409144576 KTGKNQZJFXEJCG-HXUWFJFHSA-N 429.925 4.346 30 40 IIEB CC(C)(C)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 12872838 FOCRXWDRYSGWEY-ZDNLTBNJSA-N 432.626 4.097 30 40 IIEB biogenic CCN1C(=O)/C(=C\c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)SC1=S 13779231 RKDFAERNONJEEU-QGOAFFKASA-N 438.578 4.226 30 40 IIEB N#Cc1ccc(CS(=O)(=O)N[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 14201046 XSGUXRLSJWNLHD-NRFANRHFSA-N 428.460 4.369 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O 15012787 MVKSKPBWYQTHJK-BKUYFWCQSA-N 429.501 4.258 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc2ccccc2c1 32776968 DFLYAEDUIDVGAY-UHFFFAOYSA-N 435.597 4.377 30 40 IIEB CCc1ccc(/N=C2\C(=O)N(CN3CCC[C@@H](C(=O)N(CC)CC)C3)c3ccccc32)cc1 39379272 WMRUNPLAOOYTCJ-SFYCHCKNSA-N 446.595 4.254 30 40 IIEB O=C(Nc1ccccc1)Oc1cccc(/C=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 104190995 NXMOQLVTUVNVAO-STZFKDTASA-N 425.422 4.014 30 40 IIEB CCOc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1I 408588715 CHYMWYMWFDRAKW-VCHYOVAHSA-N 426.210 4.149 30 40 IIEB CC(C)Oc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 408601971 MMPSLWDHNYHSGP-XIEYBQDHSA-N 437.592 4.110 30 40 IIEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3Cl)cc1)[C@H]1C=C[C@H]2C12CC2 408722835 GPDCDBKNHMLRRX-LCBYEOPSSA-N 432.907 4.450 30 40 IIEB CC/N=C1\S/C(=C\c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C(=O)N1CC 408858248 QYLJJSSCGGYLPJ-XCIVBZDSSA-N 428.514 4.323 30 40 IIEB C#CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409167456 LRYBEFAZFCIZDC-LFIBNONCSA-N 431.673 4.212 30 40 IIEB O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCO4)C3=O)O1 524730745 VXULXAAEOQHFSJ-INLLTYMYSA-N 428.396 4.178 30 40 IIEB biogenic C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2sc(CC)cc2c1=O 3405050 XWPXSVNNKLBWAS-UHFFFAOYSA-N 425.579 4.426 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 9357970 SUTYGTNTGKKHRP-OAQYLSRUSA-N 427.472 4.085 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)ccc2OC)cc1 12389937 ZDTIQGOIZJJUIY-JLCFBVMHSA-N 448.479 4.075 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1Cl 16805640 DNLKXDYAFLORNE-IBGZPJMESA-N 433.863 4.103 30 40 IIEB O=[N+]([O-])c1ccc(CN(CC/N=C\c2ccccc2O)CC/N=C/c2ccccc2O)cc1 95470490 ZJDNRPWHEGMCJT-JTXLREJOSA-N 446.507 4.046 30 40 IIEB CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1OC 101140845 ZPFJCPRBNCDSMT-UHFFFAOYSA-N 431.492 4.154 30 40 IIEB biogenic C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)c2C)cc1 408692563 PKFUCVVPVVDAGY-PXLXIMEGSA-N 433.508 4.063 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3c(CC)cccc23)C1=O 409138174 ZGKYBBJUGLQRFO-XESZTULISA-N 449.576 4.274 30 40 IIEB Cc1ccc(Cn2cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c3ccccc32)cc1 409368655 GQGBFMRLTOXOFL-YJVAAYACSA-N 435.527 4.385 30 40 IIEB Cc1ccc(N2C(=O)[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2394542 FVQJMTOUCZDTGH-JOCHJYFZSA-N 436.474 4.448 30 40 IIEB COc1ccc2ccccc2c1/C=N/N1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O 3396409 DDKKNDFMFLXYJY-NSZYMRRGSA-N 439.418 4.251 30 40 IIEB Cc1cc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)c(C)n1C[C@H]1CCCO1 8776451 VBVLMGGJQFKWTD-LJQANCHMSA-N 436.537 4.297 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(CN3CCCC3)cc2)nnc1-c1ccoc1C 9365832 DKTUKVVVJLEATK-UHFFFAOYSA-N 437.569 4.359 30 40 IIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cccc(OC)c1OC 9517164 AKIBCWFOHFAVAV-FDDCHVKYSA-N 440.492 4.040 30 40 IIEB C#CC(CC)(CC)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C 27194711 FYSRJPVRWIXTBF-HKUYNNGSSA-N 425.602 4.492 30 40 IIEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 35657217 HLPAPLLYVIXROY-ZDQJFFFYSA-N 442.493 4.035 30 40 IIEB CCOCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N/c1ccccc1 101638757 GLUIJIVMYVOJLW-WKMDNZPYSA-N 426.494 4.064 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC 104101650 ZMODLQBPEINKKJ-MOBKVPTQSA-N 431.444 4.036 30 40 IIEB C=CCOc1c(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cccc1OC 408527349 DGXARHFBLKCPCR-ZDLGFXPLSA-N 427.503 4.395 30 40 IIEB Cc1cc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc(C)c1Br 408755844 NITJHALCCDABRN-PEZBUJJGSA-N 428.311 4.280 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O 409051089 IOASKCQJZHNIEL-ATVHPVEESA-N 443.908 4.210 30 40 IIEB O=C1CSC(=S)N1/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 409346816 OISGRUIKRYIXCQ-DNTJNYDQSA-N 439.331 4.361 30 40 IIEB CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409402398 HQWQTIKWELTGBW-SFHVURJKSA-N 441.487 4.276 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(CC)CC)o1 1531254740 DAHYLZJVZZVDRA-LPYMAVHISA-N 431.334 4.433 30 40 IIEB C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2304724 ZGRLVTNPFQUDGV-INIZCTEOSA-N 438.578 4.470 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2Cc2ccc(Cl)cc2)cc1 2316767 GJFWTCHUELGSKA-JHGXHUTESA-N 446.912 4.123 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C(/CSc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 8642323 JSYSROOJROVYSN-DQRAZIAOSA-N 441.534 4.378 30 40 IIEB COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)c(C(C)=O)cc2C#N)cc1 8941034 UOTWMTGGCMUGKY-UHFFFAOYSA-N 431.517 4.240 30 40 IIEB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 12140069 WYYZGHZMVIFUKS-HNNXBMFYSA-N 445.610 4.417 30 40 IIEB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3c(C#N)oc4ccccc34)o2)cc1 14803002 ZFYJIPYYFHRJKA-UHFFFAOYSA-N 429.432 4.382 30 40 IIEB COc1ccccc1N1CCN(c2nc(SC)nc(-c3ccc(C)cc3)c2C#N)CC1 19820685 TZAPMIOPYSRJSI-UHFFFAOYSA-N 431.565 4.381 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCc3cn4ccccc4c3C#N)CCCC2)c1 32899113 NRAKKVOLKLIDEF-UHFFFAOYSA-N 436.533 4.258 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 102804417 JQQHJYDIPRKXTM-YDJIHCHBSA-N 445.387 4.264 30 40 IIEB C=CCN1C(=O)/C(=C\c2ccc(Br)cc2)C(=O)N(c2ccccc2)C1=S 408730433 QUTITAZHTBLFRK-GHRIWEEISA-N 427.323 4.179 30 40 IIEB N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O 409088871 LZDZZOGQFGPAFQ-LPYMAVHISA-N 427.435 4.369 30 40 IIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 409362742 SNODFFRXLXHOTF-NDENLUEZSA-N 441.892 4.280 30 40 IIEB C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 1466368 YSHPUNANRHTJBS-VHXPQNKSSA-N 447.520 4.341 30 40 IIEB C=CCNC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3320069 ZZAFTAQXMLIQMQ-UHFFFAOYSA-N 425.282 4.123 30 40 IIEB N=C1NC(=O)[C@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)S1 8741892 IEUOSZRDGJNOIP-QMMMGPOBSA-N 449.373 4.064 30 40 IIEB Cc1cc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)c(C)n1C[C@@H]1CCCO1 8776449 VBVLMGGJQFKWTD-IBGZPJMESA-N 436.537 4.297 30 40 IIEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc(Cl)s1 12601126 VKLOZAFCIWSNIQ-WOJGMQOQSA-N 430.939 4.176 30 40 IIEB C=CCN(CC=C)C(=O)CSc1nc(NC(=O)c2ccccc2)c2c(C)c(C)oc2n1 12743040 OCIIQIDTPUDESC-UHFFFAOYSA-N 436.537 4.385 30 40 IIEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2C)cc1 20234852 XUJRHWIBMTVGOC-UHFFFAOYSA-N 433.533 4.204 30 40 IIEB N#C[C@@H](C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ccccc2n1 40150591 HOWROCJUUVKKKX-JOCHJYFZSA-N 447.560 4.218 30 40 IIEB C=CCN(c1ccc(C(=O)NCc2ccc(OC)cc2)cc1)S(=O)(=O)c1ccccc1 224371404 JGXDVIOKDSIHNA-UHFFFAOYSA-N 436.533 4.007 30 40 IIEB COc1cccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)c1 408749078 KZJFJPQYOLVIBT-XNTDXEJSSA-N 436.274 4.191 30 40 IIEB COCCCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CCCC2=O 409035042 ISFYBQQJACLJAX-UHFFFAOYSA-N 440.496 4.053 30 40 IIEB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)N(C)C1=S 409049714 ZRXACXCUTCFUDP-ZDLGFXPLSA-N 441.940 4.219 30 40 IIEB COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC 409298604 OYKCUYFOEYKXIR-UHFFFAOYSA-N 436.693 4.020 30 40 IIEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C/c2cccc(OC)c2OC)C3=O)o1 504174070 RZYCASPKLSFYLJ-SRZZPIQSSA-N 436.416 4.279 30 40 IIEB COC(=O)c1cc(C(=O)[C@H](C#N)c2nc3ccc(C(F)(F)F)cc3s2)cc([N+](=O)[O-])c1 3255198 XPZCBGPYXIVQKK-ZDUSSCGKSA-N 449.366 4.500 30 40 IIEB COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c1OC(C)C 9261616 FAEQAAMUDQZNJD-PUGVQKEDSA-N 426.494 4.414 30 40 IIEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)C1 9367592 SCQPIHUOOMHNIW-HUUCEWRRSA-N 443.594 4.027 30 40 IIEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C(=C/c1cccs1)c1cccs1 9509833 XYKJEINLZGPKOT-MHWRWJLKSA-N 439.474 4.312 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 9944579 COIXHLNHEJUDII-OCCSQVGLSA-N 447.630 4.019 30 40 IIEB Cc1cc2c(c3c1C(=O)/C(=C/c1cccnc1)O3)CN(C[C@@H]1CCCN3CCCC[C@H]13)CO2 32502306 DSLAGUKRSMICTB-OWMCGEEFSA-N 445.563 4.423 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 102799455 VQGUSRNKPSAAPU-GHNGSUTGSA-N 439.468 4.011 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccs2)cc1C 103143867 UIVCHGUEQCTQIZ-NHFXJNLRSA-N 429.538 4.304 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 220737351 YLIRONPNQDWUQF-FQEVSTJZSA-N 436.961 4.397 30 40 IIEB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1C 409021440 HSOATGKYTHRZFB-UDWIEESQSA-N 427.485 4.266 30 40 IIEB COc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409064601 HWGHGPUZKIYAOE-UHFFFAOYSA-N 429.900 4.237 30 40 IIEB N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 3530228 HZFYXRUIXIBSIV-UHFFFAOYSA-N 430.464 4.127 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)cc1 4789030 DLGOBMXAUMZCRT-LVWPNOBMSA-N 437.536 4.094 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(C)c(C)c2)S1(=O)=O 20085757 HXIVFKBUPAWWGE-UHFFFAOYSA-N 442.537 4.026 30 40 IIEB COc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1 25665772 XFWQOKVGKAGKDI-HYARGMPZSA-N 442.566 4.049 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1F 35147766 BGEFZWLUUVKEER-UHFFFAOYSA-N 442.516 4.230 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCC)cc2)cc1 85408593 ZCYONLYGJGKDEO-JOCHJYFZSA-N 439.508 4.099 30 40 IIEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N/c1cccc(C(F)(F)F)c1 100262264 GCJOPHAXHGHMAZ-OFBVGVCLSA-N 425.407 4.435 30 40 IIEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(C(C)C)cc1)C2=O 2432539 QIKRRAPBQAFWIL-HAHDFKILSA-N 425.525 4.227 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccc1OC 8900973 JWKXRHJPCFRYDT-AYWGPLOBSA-N 448.519 4.205 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 8922000 UFYMFGYIEHAMKK-QHCPKHFHSA-N 436.552 4.314 30 40 IIEB C=CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 9990638 UTSYOECTIHRQJF-BJMVGYQFSA-N 433.504 4.157 30 40 IIEB COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC 13059402 RMMXHLONTJJVIG-NPMXOYFQSA-N 447.535 4.260 30 40 IIEB CC(=O)Nc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1 13896602 SPWCTSXAYBMODE-QOMWVZHYSA-N 432.509 4.268 30 40 IIEB Cc1nc(-c2cccc(NC(=O)COC(=O)c3c(C)oc(-n4cccc4)c3C#N)c2)cs1 17188346 QVEFLKQGDJUVNU-UHFFFAOYSA-N 446.488 4.478 30 40 IIEB Cc1n[nH]c2c1[C@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18199368 PGNQMTDTFXWNTR-SZNDQCEHSA-N 435.505 4.201 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2Cl)cc1OC 18219438 UDLRUZBCUFEJFG-JLCFBVMHSA-N 436.899 4.364 30 40 IIEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc(C)cs1 34888778 RTWGFEJXAIMJRG-UHFFFAOYSA-N 429.571 4.156 30 40 IIEB Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1c(Cl)nc2sccn12 58299071 APIIXBPQLQMHKG-UHFFFAOYSA-N 445.913 4.217 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102545596 RFEBGTUTGHVLDJ-LFVOPCPISA-N 438.823 4.463 30 40 IIEB COc1cccc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1OCC(=O)O 408735634 UQLWXJNFBZYYDF-VVAXDPKNSA-N 440.271 4.180 30 40 IIEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408896084 JJPSGPQSTRRJCU-UHFFFAOYSA-N 449.547 4.157 30 40 IIEB C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)NC1=S 408901716 AVRDLIYBKUEWBJ-XDHOZWIPSA-N 435.936 4.156 30 40 IIEB COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 409013417 NHGCBEAUCJIGFK-MFKUBSTISA-N 448.548 4.342 30 40 IIEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O 409224473 HUBHGWRLFCUOTO-UNOMPAQXSA-N 429.929 4.077 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c1O[C@@H](C)C(=O)O 409233866 UGUUERLXZZZZGR-NJPLLEPOSA-N 446.912 4.401 30 40 IIEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccs1 4763290 MLNCGZXBMOIYRV-WMHILYHISA-N 443.565 4.237 30 40 IIEB Cn1c(-c2ccccc2)c(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 13138230 UNONBNKGUHVMCY-HZHRSRAPSA-N 434.477 4.066 30 40 IIEB CCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1 19499702 SNHUPQITEQPEFG-XMMPIXPASA-N 443.599 4.218 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 20149940 LDJBPSUYTUBBMS-QFIPXVFZSA-N 436.483 4.492 30 40 IIEB CN(Cc1ccccc1)[C@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 89361351 VHTDGRUUGOPEOJ-FQEVSTJZSA-N 436.625 4.424 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 102797386 IPCHJEZGCOSAQO-GROYHEBESA-N 425.897 4.435 30 40 IIEB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)S2)cc1 110705868 QOGAEJZZTUMFGI-XSFVSMFZSA-N 441.553 4.450 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 872716 MLQBHOYBDZTDIK-IQMFZBJNSA-N 439.533 4.300 30 40 IIEB O=C(NC(=Nc1nc2ccccc2s1)NC(=O)c1ccc(F)cc1)c1ccc(F)cc1 2344187 GNEBMTFWZFIFLO-UHFFFAOYSA-N 436.443 4.422 30 40 IIEB C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N/c1nccs1 2356767 KDFQGOKQDNDKGE-ZGAUPBLRSA-N 447.339 4.018 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1 6281031 RWNCSPJUXQQFMV-MYYSRTQBSA-N 447.535 4.260 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccco1 9354861 JAUSFTUDCKLVEX-SFHVURJKSA-N 446.290 4.452 30 40 IIEB Cc1c(Cl)cccc1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1 12919030 CRQFIOGUIPMELO-GFCCVEGCSA-N 449.001 4.087 30 40 IIEB N#CCc1ccc(NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc1 13016937 HGIDQOJELRYTTL-AYHJJNSGSA-N 430.595 4.237 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 16742382 VJCJNVSCUYNZCS-QHCPKHFHSA-N 432.520 4.390 30 40 IIEB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccncc1 22116479 DDSUOCSNHSNWEI-HXOBKFHXSA-N 434.569 4.173 30 40 IIEB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 22797301 WZFGHRVUDYFRQS-AREMUKBSSA-N 440.547 4.064 30 40 IIEB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@@H](C)[C@H](C(=O)OCC)C2=O)N1 35401888 XTCPQGMXPXEZJO-VOBQZIQPSA-N 443.515 4.172 30 40 IIEB N#C[C@@H](COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)Cc1ccc(F)cc1 58026986 AYLIJBSNPVJSMK-IBGZPJMESA-N 442.446 4.161 30 40 IIEB C=CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)c1 225833005 JJSWCQVPLHKIDE-PGMHBOJBSA-N 448.475 4.271 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCC3 641570 GGNSYGFOHLKMOF-UHFFFAOYSA-N 441.578 4.262 30 40 IIEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1[C@H](C)CC 3430328 JNYSLIAOZBMOSX-GFCCVEGCSA-N 442.566 4.352 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 9312379 DMWMDRNNKHBSMO-JOCHJYFZSA-N 446.459 4.339 30 40 IIEB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O 9670825 XATLABYRRMJJGJ-QUGAMOGWSA-N 445.519 4.267 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@@H](c4cccc(Cl)c4)CC3=O)Nc3ncnn32)cc1OC 10035387 HHJVYXMYVBKPFU-QRQCRPRQSA-N 436.899 4.364 30 40 IIEB Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 12592900 PZCMAJATLARYTQ-JPYJTQIMSA-N 440.617 4.101 30 40 IIEB C=CCN(C(=O)[C@H]1CCS(=O)(=O)C1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12896430 JKIYFQXFDLIQDQ-LBPRGKRZSA-N 431.366 4.071 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 13801530 MCMDLJITHOPZIG-XMMPIXPASA-N 448.563 4.029 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C2\Nc3ccc(Cl)cc3[C@@H](c3ccccc3)N2)cc1 16310391 KLZWOHDPUWPFEK-HXUWFJFHSA-N 426.929 4.002 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 20149924 PLNXAQHTQUBAQP-HSZRJFAPSA-N 448.519 4.362 30 40 IIEB COc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1CO 100117171 UVAGNMCEZQXRBQ-NRFANRHFSA-N 428.525 4.047 30 40 IIEB C=CCSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)s1 225497265 FBRURKBZDORVOF-UHFFFAOYSA-N 446.579 4.178 30 40 IIEB COC(=O)[C@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@@]12C 253500779 LISLGICORSJAKO-IFAWGJLXSA-N 442.552 4.291 30 40 IIEB biogenic,in-vitro CCOc1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2c2ccc(OCC)cc2)cc1 1244334 RCPKMMQZTDXMJK-OFPPLWLTSA-N 426.494 4.308 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)cc1OC 1901153 QQXQKRTWLOFPJZ-JJFYIABZSA-N 447.399 4.447 30 40 IIEB C=CCSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])cc1)N(C(C)=O)c1ccccc1-2 2113430 FMKZXCFXTPFMPK-HXUWFJFHSA-N 435.465 4.169 30 40 IIEB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2 5413578 VVUDSIKJLUJRSD-AZUAARDMSA-N 440.503 4.047 30 40 IIEB biogenic,in-vitro CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(OC(C)C)cc1 8903880 NQWIOVHJKHTROI-MRJHHRETSA-N 442.581 4.299 30 40 IIEB O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(Br)cc1 13371540 CPZKFKXCUANVNN-ODCIPOBUSA-N 446.102 4.285 30 40 IIEB CC1CCN(c2nc(SCC(=O)Nc3nccs3)c(C#N)c3c2CCCC3)CC1 13593029 QUPCEJYNTPJONJ-UHFFFAOYSA-N 427.599 4.256 30 40 IIEB CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)Cc1ccccc1 13943008 MXHQNBZSHRXYAY-OAHLLOKOSA-N 428.348 4.385 30 40 IIEB C=CCN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccccc1 14846447 IOZWAJLXOPDLCX-UHFFFAOYSA-N 433.483 4.266 30 40 IIEB COc1ccc(N2C(=O)/C(=N\Nc3ccccc3C)C(=O)N(c3ccccc3)C2=S)cc1 16982152 MZWTXKDGFJFZTK-QLYXXIJNSA-N 444.516 4.136 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)cc1 24102814 QFTISLNDGMKICR-DEOSSOPVSA-N 448.563 4.398 30 40 IIEB CCOc1cc(/C=C2/COc3ccccc3C2=O)ccc1OCCn1c([N+](=O)[O-])cnc1C 33530550 VCPYHCYZTLNHRD-PDGQHHTCSA-N 449.463 4.236 30 40 IIEB C[C@H](C(=O)N(C)C/C(O)=N/c1ccccc1C(F)(F)F)N1CCC[C@H](C(F)(F)F)C1 82067842 VKXJISJMEQXYTL-OLZOCXBDSA-N 439.400 4.415 30 40 IIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC)cc1 102934848 CYHMILHCBPHRCO-MRJHHRETSA-N 441.911 4.363 30 40 IIEB C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224780399 DWDXTAFMROIRMQ-UHFFFAOYSA-N 425.304 4.355 30 40 IIEB COc1ccccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Br)NC1=O 408751783 BOGUMGQLMGHWAA-OVCLIPMQSA-N 434.271 4.258 30 40 IIEB C#CCOc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409283318 PEHVJXZGSMNIRO-UHFFFAOYSA-N 428.536 4.404 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1 4301955 RLMSKOKRNYGMRY-DHRITJCHSA-N 445.504 4.092 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 9329095 WWKVAMQAFSQUPA-QFIPXVFZSA-N 443.455 4.485 30 40 IIEB N#Cc1ccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1 9492501 YMCPOXORRPPUHJ-UHFFFAOYSA-N 427.382 4.451 30 40 IIEB C=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C 10254711 QDKPCNMGHFOSFM-UHFFFAOYSA-N 433.537 4.222 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 12824637 DGQPXXYDXNJDHN-UHFFFAOYSA-N 434.927 4.144 30 40 IIEB Cc1cc2oc(=O)c(NC=C(C(=O)c3ccccc3)C(=O)c3ccccc3)cc2c(=O)o1 12954215 LQOOSHZQWKJHKM-UHFFFAOYSA-N 427.412 4.116 30 40 IIEB C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCCC 16753638 CKXLTJKCVIBCFI-VWLOTQADSA-N 448.906 4.479 30 40 IIEB CCOc1ccc2nc(NCCNC(=O)c3ccc(Br)cc3)c(C#N)cc2c1 20151414 YDGVIIYFBPNPCR-UHFFFAOYSA-N 439.313 4.110 30 40 IIEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20192242 YLDJCYHXKFOFLJ-QHCPKHFHSA-N 436.552 4.314 30 40 IIEB C=CCn1c(C)cc(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cccs2)c1C 23714289 TTWXOOOKJJDHQD-UHFFFAOYSA-N 444.578 4.439 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)c1 101314101 JKEKGXFFZBYBPY-MRJHHRETSA-N 449.532 4.021 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224477714 HTIHPLFBUUDROB-UHFFFAOYSA-N 426.582 4.388 30 40 IIEB O/N=C\c1ccc(OCc2cccc(Br)c2)c(I)c1 226325905 CSAZNIPVROAPPZ-IUXPMGMMSA-N 432.055 4.441 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(I)cc3)S2)cc1 408967660 WLKQZLYDCVPWEL-XNTDXEJSSA-N 436.274 4.191 30 40 IIEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Cl)Nc1ccccc1F 409369997 IZMPTSUQYVZVIU-YSURURNPSA-N 443.822 4.246 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 702762 TUJOARYVVRFCBJ-PZJWPPBQSA-N 441.911 4.496 30 40 IIEB O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)CC1 1311004 LYQIKUMYQQKTKD-HZHRSRAPSA-N 436.493 4.075 30 40 IIEB COc1cc(Br)c(Br)c(/C=N/c2ccc3c(c2)OCCO3)c1O 1435124 WBPFLHBDJFNQNF-UFWORHAWSA-N 443.091 4.448 30 40 IIEB COc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)c1 2385871 PCZXEFNYQOGNAX-JFLMPSFJSA-N 442.523 4.120 30 40 IIEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cccc([N+](=O)[O-])c1 2792152 YZHPHTISBWAQST-LSHDLFTRSA-N 449.439 4.316 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O 3470569 RETXDJYDIYNHLO-CYBMUJFWSA-N 443.550 4.109 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C)c(Cl)c3)cc21 9171448 APJWDIWNTZCRJD-UHFFFAOYSA-N 434.945 4.387 30 40 IIEB CC1(C)Cc2c(sc3nc(N/N=C/c4ccc(O)cc4)n(-c4ccccc4)c(=O)c23)CO1 12650578 VIXAZXWLYIGHJZ-DHRITJCHSA-N 446.532 4.450 30 40 IIEB C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1-c1ccoc1C 13145463 YADKFLPBUAUWKO-UHFFFAOYSA-N 425.539 4.112 30 40 IIEB COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)nc2c1 13513758 BYTFDWYXQOUITI-UHFFFAOYSA-N 428.536 4.375 30 40 IIEB COc1ccc(C(=O)OCCC(C)(C)/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 17111983 RBQPAQWIKLZJJH-FYJGNVAPSA-N 430.417 4.183 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1 19867344 RPRZMNQTINWBRT-KOSHJBKYSA-N 433.504 4.238 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1C 19928656 LGKBLXYLMQMFNO-QFIPXVFZSA-N 440.515 4.063 30 40 IIEB Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20388976 AHIUZUVXOHJJRI-UHFFFAOYSA-N 425.458 4.222 30 40 IIEB C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@@H](c1cccs1)N1CCN(C)CC1 22810923 PFRNLCXULKGIHJ-KRWDZBQOSA-N 439.050 4.149 30 40 IIEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1 102684703 QUYTVBSVFLQOHU-ZJOUEHCJSA-N 427.552 4.078 30 40 IIEB Cc1cccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)c1O 408927476 XABKJYRBKREHKQ-HNNXBMFYSA-N 444.347 4.470 30 40 IIEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC#N)c4ccccc34)C2=O)cc1C 409377513 HQAKCVAOENLVCS-MTJSOVHGSA-N 444.516 4.457 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)c1 6282957 HKBLIKXAMONNNE-QFIPXVFZSA-N 449.459 4.084 30 40 IIEB CCOc1cc([C@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3ncnn32)ccc1O 6600481 HVTIVEVFQSGPIZ-QRQCRPRQSA-N 436.899 4.452 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)ccc1O 8926696 RGHXAWKNEWSFCG-FQEVSTJZSA-N 445.899 4.059 30 40 IIEB COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC 9281598 GDWBRFLOONFRAK-VJBWXMMDSA-N 442.519 4.209 30 40 IIEB CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4Cl)nc3C#N)CC2)cc1 12418319 OYXOFXSEGQEKRQ-UHFFFAOYSA-N 436.899 4.228 30 40 IIEB Cc1oc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 40286989 ZVOIOGMUMDKMIY-AWEZNQCLSA-N 426.498 4.072 30 40 IIEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1O 409039482 GSUJSHHBIBERRS-SQFVCTCFSA-N 427.114 4.267 30 40 IIEB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccccc1C#N 409228700 CRZQTRWTTDAOBS-VCHYOVAHSA-N 425.872 4.102 30 40 IIEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc([N+](=O)[O-])c1O 409238627 BDMRXJYUASRAMI-QLHXNQQISA-N 443.481 4.332 30 40 IIEB COc1ccccc1Oc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 409246855 FJATUXNNCDAJDY-OVVQPSECSA-N 446.503 4.476 30 40 IIEB C=CCNC(=S)N/N=C/c1ccc(OC)c(COc2ccc(Br)cc2)c1 2446753 UGVADFWFEHLGOY-WSDLNYQXSA-N 434.359 4.021 30 40 IIEB COc1ccc(/C(C)=N/OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC 9354842 YHHVLRYSAUONNT-AFUMVMLFSA-N 427.526 4.285 30 40 IIEB Cc1sc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C 10813657 XTVOCDSDOSLPDS-ZDUSSCGKSA-N 444.003 4.133 30 40 IIEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1 12421312 HKHKSMKYVORHHU-UHFFFAOYSA-N 436.537 4.024 30 40 IIEB Cc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)c2ccccc2)cc1C 13006173 IXGWPMYEXJDYMX-XMMPIXPASA-N 447.560 4.015 30 40 IIEB CC[C@@H](C)c1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2OC)cc1 13097214 NXRNJJYEXOURIJ-ACMDDDSKSA-N 438.549 4.447 30 40 IIEB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1 14092817 VEIGVYQXYAMSJU-UHFFFAOYSA-N 445.500 4.463 30 40 IIEB COc1ccc(-c2nc(NCc3ccccc3CN3CCCCC3)nc(O)c2C#N)cc1 40130021 BJZOEYITHKEAIG-UHFFFAOYSA-N 429.524 4.327 30 40 IIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2)nc1C 102876998 ZQVYWDXYALKQJF-GHNGSUTGSA-N 448.500 4.255 30 40 IIEB C=CCN(Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1)S(=O)(=O)c1ccccc1 224470881 IVNVOJTXMVNNLE-UHFFFAOYSA-N 428.598 4.474 30 40 IIEB Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)cc3Cl)C2=O)c1 408537712 WSPPFZZBXCESJD-CYBMUJFWSA-N 434.677 4.012 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1 408739680 ZIYJEYKVHIROCX-ZDLGFXPLSA-N 430.913 4.482 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 2758324 QOVRARIBOSURTJ-NTKDMRAZSA-N 435.495 4.377 30 40 IIEB Cc1ccnc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)c1 10349693 YRMUWFTVOSRFJG-INIZCTEOSA-N 441.516 4.080 30 40 IIEB CCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 12411301 NHDCJFMLCSDPQW-VQUVXCFPSA-N 436.508 4.325 30 40 IIEB N#Cc1ccccc1COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2 12811113 ONFXVTIEHWTYGK-UHFFFAOYSA-N 446.484 4.375 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1OC 15920392 UXZKOVQVJNWPAN-HSZRJFAPSA-N 446.588 4.281 30 40 IIEB CS/C(=N\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Nc1ccc(Br)cc1 17748003 GETOFAFCAYRFMI-UHFFFAOYSA-N 439.247 4.237 30 40 IIEB O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@H](O)c3ccccc3Cl)c(O)nc2c1 18090338 WQJPEYCJKWZZBF-OSWZSTQVSA-N 449.854 4.447 30 40 IIEB C=CCOc1ccc(/C=C/C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1OC 40162126 JQQGOELVSCMCNN-YUAYGMJFSA-N 448.563 4.378 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 100389616 HFROJLWGUORVJS-PLCPIYEBSA-N 432.907 4.306 30 40 IIEB Fc1c(F)c(-c2c(F)c(F)c(OC[C@H]3CO3)c(F)c2F)c(F)c(F)c1OC[C@@H]1CO1 104206604 DQAMAHVRCZKTIO-OLQVQODUSA-N 442.258 4.022 30 40 IIEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)cc1Cl 408740069 CUNPQSLKXCVCIY-CGYLCNSDSA-N 426.712 4.413 30 40 IIEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1N1CCCC1 409296361 TWNFTNTZYKCKFM-UHFFFAOYSA-N 425.330 4.258 30 40 IIEB CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 9009970 NCSMTRKYTGZXKW-UBFVSLLYSA-N 449.466 4.489 30 40 IIEB N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)cc1 9763484 UHCSEIFODNQFBO-LFIBNONCSA-N 433.876 4.303 30 40 IIEB Cc1cc(-c2cnc(N3CCC[C@H](C)C3)nc2C2CCN(c3ncccc3C#N)CC2)on1 13567025 VXDOEUFFQYJUCV-KRWDZBQOSA-N 443.555 4.327 30 40 IIEB COc1ccc2c(c1)c(C(=O)NCCCc1[nH]nc(N)c1C#N)c(C)n2C1CCCCC1 16097407 GXLUYRXHRYLNMB-UHFFFAOYSA-N 434.544 4.003 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 20229710 SSQSAHKYSMNBRT-QHCPKHFHSA-N 434.536 4.090 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1)S(C)(=O)=O 22530380 YJPMJKBAIICOFC-XMMPIXPASA-N 434.561 4.466 30 40 IIEB CCOc1ccc2nc(Sc3ccc(/C=N/n4nccn4)cc3[N+](=O)[O-])sc2c1 59488120 GIMNDSMFLRDOTB-SRZZPIQSSA-N 426.483 4.228 30 40 IIEB CCOc1cc(Br)c(CC(=O)[C@H](C#N)c2nc(C)cc(C)n2)cc1OCC 95951452 XMZJDWBEWWSBHH-HNNXBMFYSA-N 432.318 4.072 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 100951253 HZXMYOGIDFLNSG-KRWDZBQOSA-N 429.517 4.218 30 40 IIEB C=CCN(c1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1)S(=O)(=O)c1ccccc1 224509330 OMFUDCILJDCEBL-UHFFFAOYSA-N 449.576 4.064 30 40 IIEB C=CCOc1c(I)cc(CNc2cccc(C(=O)O)c2)cc1OC 408611755 REZGQFOIOVSHBE-UHFFFAOYSA-N 439.249 4.175 30 40 IIEB C#CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409103537 CGRXSMSRJGNOBO-NUGSKGIGSA-N 428.208 4.330 30 40 IIEB CC(C)CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 2427517 FLFWLCBZQSQBMY-QFIPXVFZSA-N 436.474 4.135 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1 3457664 QPJCHKZFVJTMSB-ZDUSSCGKSA-N 441.944 4.003 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCC2)n(C2CCCCC2)c1C 8230973 FEYOYAJUCWVXTJ-UHFFFAOYSA-N 427.578 4.314 30 40 IIEB COc1cc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)ccc1OC(C)C 8448547 ZZKAOIBBAKYKHH-UBFVSLLYSA-N 427.504 4.473 30 40 IIEB O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N/OS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 8781820 DDBBQFDJELHDPN-IENXAOORSA-N 437.405 4.061 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9178145 JTOBLCWEJUVQPH-QFIPXVFZSA-N 433.460 4.465 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(F)cc3)ccc2O1 9243461 JVOBIYQCSUZGJT-BLVKFPJESA-N 436.464 4.389 30 40 IIEB CC[C@@H](C)C(=O)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 14671538 RBZVAAQCBKIROA-CYBMUJFWSA-N 426.952 4.401 30 40 IIEB Nc1nc2n(n1)[C@@H](c1ccccc1Br)C1=C(C[C@H](c3cccs3)CC1=O)N2 18200662 QWIKRBULBYREHY-BTDLBPIBSA-N 442.342 4.100 30 40 IIEB COc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 20132788 RCQJCNATZKHMIW-HZHRSRAPSA-N 434.517 4.490 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 20232247 ZVPKMGFSDUGYKE-QFIPXVFZSA-N 438.524 4.073 30 40 IIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccnc4)nn32)cc1OC 32906109 XZAUUMYUNCJNQE-OAQYLSRUSA-N 431.496 4.015 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(OCc2ccccc2Cl)cc1 100230871 COQFUICHZXAQKY-PQJZZOTNSA-N 432.907 4.306 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1cccc(F)c1 100951267 IFNALJUZBPOANW-KRWDZBQOSA-N 429.517 4.362 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC 409029597 AYDMMNSRCBWSMA-XYOKQWHBSA-N 436.336 4.209 30 40 IIEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 409250524 QTEIDHLPZSVSIN-WKMDNZPYSA-N 428.510 4.345 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1Cl 1106934 HGHIXVBMROFGIB-FQEVSTJZSA-N 439.895 4.383 30 40 IIEB Cc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2447814 ADFBPXNSLCYWEP-CVKSISIWSA-N 441.516 4.190 30 40 IIEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(OC)cc3)c(=O)oc2c1C 8877437 DUUULMLXQQDDBW-UHFFFAOYSA-N 435.520 4.275 30 40 IIEB biogenic Cc1cccn2c(=O)c(/C=N/Nc3nc4ccccc4s3)c(CNc3ccco3)nc12 13128300 BEXMNKAEYIOVMF-WYMPLXKRSA-N 430.493 4.264 30 40 IIEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1 13475907 VSCZAUKTCNNUCX-ZMOGYAJESA-N 439.435 4.088 30 40 IIEB N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccco1 20813241 WCHYVRLNWJXINO-UHFFFAOYSA-N 439.294 4.405 30 40 IIEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)cc1 25898414 OJQLOMZTSHKKPB-JOCHJYFZSA-N 438.574 4.000 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccccc1Cl 32777101 FQUZVSZUIFMTTE-KRWDZBQOSA-N 448.036 4.115 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2CC)cc1 101505987 FZCNKWLGCWEQAI-ZQRXGZGKSA-N 426.494 4.201 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)cc1C 102872772 QWXYELGTFYIHIE-ZHHPLPSFSA-N 444.487 4.029 30 40 IIEB N#CC1(c2ccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccccc3)cc2)CC1 225998218 DNWJMLWWQOXIDB-UHFFFAOYSA-N 437.565 4.204 30 40 IIEB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)c(C)c1 226033321 VFBBAYVXCUUNCB-UHFFFAOYSA-N 447.560 4.313 30 40 IIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1 408709845 XYJVMIDVPYCSNS-UHFFFAOYSA-N 427.545 4.405 30 40 IIEB CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409193939 IIBHBNYQESIERV-LZYBPNLTSA-N 446.688 4.076 30 40 IIEB CCOC(=O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1 409245477 UJHXZBBJTYPNBP-WOJGMQOQSA-N 430.913 4.482 30 40 IIEB Cc1cc(N2CCCC2)c(F)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409278436 FIRAARIGZTXKCD-UHFFFAOYSA-N 443.320 4.397 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O 1531317803 VUMWVQOJXZFALH-JYQBEENSSA-N 445.273 4.169 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1OC 8996253 IYTWQTGHQPSHJO-NRFANRHFSA-N 434.448 4.092 30 40 IIEB C=CCn1c(Sc2ccc(S(=O)(=O)N(CC)CC)cn2)nnc1C1CCCCC1 9442564 NQKAIXUXHUHKJG-UHFFFAOYSA-N 435.619 4.089 30 40 IIEB CCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12 9461837 NYGPORORMIGFDE-LQKURTRISA-N 444.539 4.368 30 40 IIEB CC1(C)Cc2c(sc3nc(N/N=C/c4cccnc4)n(-c4ccccc4)c(=O)c23)CO1 12320981 JBEPAWPTGCWOQU-DHRITJCHSA-N 431.521 4.140 30 40 IIEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 12418646 AHFPQYBCFIVKFP-JXMROGBWSA-N 436.874 4.472 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 24192955 GRYSOEOOKRZYEF-QHCPKHFHSA-N 446.503 4.138 30 40 IIEB C=CCN(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(OCC)cc1 32957892 DDAYFFBYHKBBNY-UHFFFAOYSA-N 430.570 4.333 30 40 IIEB N#CCCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)NC2CCCC2)c1 95953439 FKVRECUMEDSMMM-UHFFFAOYSA-N 429.567 4.166 30 40 IIEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 102677165 YQBGRIKYXXXVCY-YDJIHCHBSA-N 448.500 4.103 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1)[C@@H]1C[C@@H]31 253562998 DXWVBGBJMWBCKU-USVNVPNISA-N 437.293 4.096 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 408702922 VPWPGOZCCMJYFH-HXUWFJFHSA-N 445.537 4.159 30 40 IIEB C=CCN1C(=O)N/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1=O 409135743 ZUVAVMMOXGULHN-XNTDXEJSSA-N 433.342 4.485 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 702759 TUJOARYVVRFCBJ-CTNGQTDRSA-N 441.911 4.496 30 40 IIEB NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 1004316 QGZOFHLGWFICIW-BNUIPMERSA-N 429.501 4.359 30 40 IIEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 2264844 ORWFOFRTOVESBK-MUFRIFMGSA-N 439.523 4.064 30 40 IIEB Cc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 2794274 LRNGHOJTGPTXSI-CYBMUJFWSA-N 435.509 4.458 30 40 IIEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21 9461987 SSDDMFLSOAWXQU-IQXSCUCBSA-N 444.531 4.361 30 40 IIEB COc1ccc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 12409852 IDYKAKIUZQXTDA-ASSNKEHSSA-N 436.443 4.205 30 40 IIEB C#CCOc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 13995509 WOFFHNHEGNMCLE-KSFYIVLOSA-N 433.533 4.365 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCC2)C1 19015735 HCOUILJCUOEUBN-HHHXNRCGSA-N 431.580 4.392 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1)[C@@H]1C[C@@H]31 409044984 WXLCSJVAJNHJPF-JHSBMOBLSA-N 432.907 4.306 30 40 IIEB Cc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O 100919205 QMMIFWYVGNVUCF-QLYXXIJNSA-N 446.484 4.064 30 40 IIEB N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 13074499 MMWUNVYNVKIWOF-UHFFFAOYSA-N 434.502 4.329 30 40 IIEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccccc3F)nc(N3CCCCC3)n2)cc1 14920582 NCAKKRRSXVGZQB-UCQKPKSFSA-N 436.451 4.099 30 40 IIEB O=C(C[C@@H]1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F 8386162 PBFZESROYHWBDZ-ZDUSSCGKSA-N 432.855 4.205 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCCC 409073253 LOKDJTSCLQERDI-KGENOOAVSA-N 448.519 4.496 30 40 IIEB C#CCOc1c(Cl)cc(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC 409149568 JZPSNZFOPYPHQU-IBGZPJMESA-N 445.993 4.375 30 40 IIEB C=CCOc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c1 409340504 YFYPTFDNTZYXMX-SFQUDFHCSA-N 430.938 4.451 30 40 IIEB Oc1ccc(/C=N\c2cccc(I)c2)cc1I 408911001 YAKCTRXNEJQFGP-PXNMLYILSA-N 449.029 4.352 30 40 IIEB Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(Cl)cc3)nc2c1 35291518 LNLLWSQYEIZLHD-UHFFFAOYSA-N 428.945 4.157 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccc1F 20133196 FBZFKDOKMFYROZ-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(F)(F)F)cc1 6190566 AWNVYRWNOVONNA-MRXNPFEDSA-N 439.430 4.464 30 40 IIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)cc3)oc12 9045557 LTYATWVPUYAJOK-HOGKFDNTSA-N 448.519 4.123 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21 9167298 VXIHNQTZZGJIIO-UHFFFAOYSA-N 434.945 4.220 30 40 IIEB N#CC1(NC(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CCCCC1 9884637 OGZHIGQGIJPIBL-UHFFFAOYSA-N 430.580 4.148 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O 12774534 ZIOAEKQUKBXWSD-CYBMUJFWSA-N 444.354 4.464 30 40 IIEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1 17282100 NHICBZIRJCVPGF-LTRAUPRXSA-N 431.901 4.018 30 40 IIEB O=C(C[C@@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl 21224284 HEHMXOFBTQRPMA-ZDUSSCGKSA-N 432.716 4.356 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N/c1ccccc1 104300136 RAVWGTMMHGUMOM-KWZOLKRCSA-N 429.501 4.270 30 40 IIEB C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)S(C)(=O)=O 218390223 IKQOIYGTUCFEGT-UHFFFAOYSA-N 434.517 4.122 30 40 IIEB Cc1c(CCOC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccccc1 3205263 ZRSVGFSXGWPDTA-UHFFFAOYSA-N 445.904 4.188 30 40 IIEB COc1ccc2ccccc2c1/C=N/N1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 3396413 DDKKNDFMFLXYJY-LBWPQLDNSA-N 439.418 4.251 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccccc2C(F)(F)F)n(Cc2ccco2)c1C 8877166 JXRCTKSVMHORJY-UHFFFAOYSA-N 445.397 4.432 30 40 IIEB CC(C)Cn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O 9390558 HOXFQLBVEBGRNR-UHFFFAOYSA-N 426.929 4.308 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13059369 RXOPAZWQRSKVHK-IZHWHUGBSA-N 447.535 4.260 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2F)nc2ccc(Cl)cc2c1=O 13986720 CAEUDHJVYBOPIZ-UHFFFAOYSA-N 445.903 4.308 30 40 IIEB N#CCc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 20485419 UOHDHASWKPLUGG-UHFFFAOYSA-N 425.897 4.459 30 40 IIEB COCCN(CCOC)Cc1c(O)cc(C)c2c1O/C(=C/c1cc3ccccc3o1)C2=O 20650275 XAPZQBQPWXAQQB-HYARGMPZSA-N 437.492 4.158 30 40 IIEB CCOc1ccc2nc(NCCNC(=O)c3ccccc3Br)c(C#N)cc2c1 35314990 XZTTZNQSIPRBQX-UHFFFAOYSA-N 439.313 4.110 30 40 IIEB COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(SC)cc4)CC3)c2c1 44166851 JGTZXCZTEVITDQ-UHFFFAOYSA-N 446.576 4.370 30 40 IIEB N#Cc1ccc(CN(Cc2cccc(F)c2)CN2C(=O)NC3(CCCCCC3)C2=O)cc1 58162468 CCYVCWXAIRBJDW-UHFFFAOYSA-N 434.515 4.302 30 40 IIEB O=[N+]([O-])c1cccc(/C=N/Nc2nc([N+](=O)[O-])nn2C(c2ccccc2)c2ccccc2)c1 95116172 SHBNUNWJHYMWER-HZHRSRAPSA-N 443.423 4.178 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cccc(Br)c2)no1 101100224 FSVGNJZWZCFOGW-HVESIFNPSA-N 443.253 4.273 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 102674487 OPGVMYVDPARICI-ZHHPLPSFSA-N 445.471 4.339 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccs1 170166242 ZQMSGWOPIWPERX-GOSISDBHSA-N 430.482 4.050 30 40 IIEB C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 408695498 QUNDGSHQQZOJRF-UHFFFAOYSA-N 446.594 4.013 30 40 IIEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)S2)cc1 408960152 CNZMWAWCTMOQMJ-RIYZIHGNSA-N 434.271 4.263 30 40 IIEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1 409052076 QBMBCUVJMDJWLX-HKWRFOASSA-N 449.528 4.421 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 9012643 PCJPHMUJJABCHD-OAHLLOKOSA-N 443.506 4.035 30 40 IIEB C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c2cc1Cl 9135296 VLFCWCMRYWFTOE-FQEVSTJZSA-N 441.911 4.102 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(OCC)cc3)NC)C2=O)cc1 13370895 KOPXEYSUKDGYLY-HXUWFJFHSA-N 441.553 4.146 30 40 IIEB Fc1ccc(/C=N/Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)cc1 21964234 HYTBNWUROSMGPV-WGOQTCKBSA-N 443.486 4.190 30 40 IIEB CCOc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1 100631686 VNMUCCZLVCWJTJ-OAQYLSRUSA-N 435.549 4.435 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102534089 HPFZKBRSUUSLRX-AYWGPLOBSA-N 445.519 4.184 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 102894726 CDBNLZCWEHOUIS-ZHHPLPSFSA-N 436.552 4.239 30 40 IIEB COc1c2c(cc3c1[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N+](C)(C)CC3)OCO2 1888412 ZRWJISAAZOOQCN-XMMPIXPASA-O 445.539 4.003 30 40 IIEB biogenic COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2[C@@H]2CCCC[C@H]2C)cc1 7239048 ZNTONAIWYRZXTQ-VQIMIIECSA-N 427.574 4.169 30 40 IIEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F 8445425 JPRSJZMRMYJBST-QHCPKHFHSA-N 442.437 4.408 30 40 IIEB O=C(Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)Nc1ccc(F)cc1 9265276 DTLVPMYMZAHKOX-OPEKNORGSA-N 432.415 4.168 30 40 IIEB CCOc1ccccc1-c1noc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)n1 24747950 KSGCNMLHLIOYEY-UHFFFAOYSA-N 431.477 4.050 30 40 IIEB COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 102895201 GHXUIHSOCWJJEG-MRJHHRETSA-N 430.416 4.364 30 40 IIEB O=S(=O)(c1ccc(Cl)c(/N=C/c2cc(Br)ccc2O)c1)N1CCCC1 103452340 HSXALRRTPZLBMU-RGVLZGJSSA-N 443.750 4.343 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)C 409281398 MHTPLRFOLICAGH-UHFFFAOYSA-N 444.329 4.399 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCC3 3471031 QDVUXCVXKXIHSA-CQSZACIVSA-N 425.579 4.276 30 40 IIEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@H]1CCCO1 9041975 OILZEDGUVUMCQU-UZLBHIALSA-N 427.884 4.106 30 40 IIEB CCOC(=O)c1sc(/N=C2/NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)N2)nc1C 9348911 QUHJTLCETZBJLN-SFHVURJKSA-N 438.553 4.193 30 40 IIEB CC(=O)C1=C(C)Oc2ncn3nc(COc4ccc(Cl)cc4)nc3c2[C@@H]1c1ccco1 9429732 ICZZCBSDUSTILJ-LJQANCHMSA-N 436.855 4.337 30 40 IIEB Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9788909 ZFFNFWKNBLPHGF-CQSZACIVSA-N 438.582 4.292 30 40 IIEB C=CCc1ccc(OC[C@@H](O)COc2ccccc2C(=O)Nc2ccccc2)c(OC)c1 12854796 BCIWVQDFPUBRFE-NRFANRHFSA-N 433.504 4.495 30 40 IIEB C#CCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1 89893968 AWHKDVJGSYMEML-UHFFFAOYSA-N 442.968 4.207 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3F)ccc2O1 102614713 XOFDFZAWUOLBQZ-JEFHYQBXSA-N 444.462 4.166 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c(OC)c1 102865793 HNWFRPNXQNHPJJ-HOGKFDNTSA-N 433.435 4.469 30 40 IIEB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1C#N 408600435 YHOWOUWPERBMQK-UHFFFAOYSA-N 448.335 4.303 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC 408773638 SKWUWIMIPHJBKO-XSFVSMFZSA-N 434.492 4.187 30 40 IIEB CC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C(=O)N1C(C)C 409211392 IYCHMJFHVZTUCY-JTGLAQNZSA-N 428.308 4.152 30 40 IIEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 626118 BRSLKOVYKLSCFH-FQEVSTJZSA-N 431.496 4.201 30 40 IIEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 1011569 WLPQUXWWPXYFKN-NALBXIKRSA-N 449.576 4.306 30 40 IIEB C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(Br)cc1 3364664 RETULHDUBXAJEJ-LJQANCHMSA-N 448.390 4.040 30 40 IIEB C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCC)CCCC3)n1 8916835 PKAIWLDENCKAGV-UHFFFAOYSA-N 436.990 4.350 30 40 IIEB COc1ccc(OC)c(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c1 9285062 VIONCFWZLJHVIV-UHFFFAOYSA-N 432.505 4.416 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3cccc(Cl)c3)nc12 12555176 YLRFFKINCZEZPF-UHFFFAOYSA-N 425.945 4.109 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)cc1C 17138347 VIGSULWEIBOFQF-HSZRJFAPSA-N 444.487 4.186 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccc(C)nc2)C1 19214787 FXCRFFLVEYFFED-AREMUKBSSA-N 445.588 4.496 30 40 IIEB CS(=O)(=O)c1ccc(CC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)cc1 19573422 RPDHMXUDNUYSAV-UHFFFAOYSA-N 446.572 4.052 30 40 IIEB Cc1c(C#N)c(NC(=O)CN2CCC([C@H](O)c3ccccc3)CC2)n(C2CCCC2)c1C 26120232 CRNOHMFKNHAJFM-RUZDIDTESA-N 434.584 4.476 30 40 IIEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(C)c(C)c2)c2c(Cl)cccc21 32102597 MEMWPNAHGRCYMF-DEOSSOPVSA-N 430.895 4.400 30 40 IIEB C=CCSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)s1 224052059 QWZJSUSZJBJTDA-UHFFFAOYSA-N 446.579 4.178 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1O 409080173 MHSYYULVKCIQCY-NHSRLQQBSA-N 438.483 4.017 30 40 IIEB O=C(O)COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409295642 FVNSYGGQPSSNNI-UHFFFAOYSA-N 439.427 4.155 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 1091403 DAPMSDRZMYYKSJ-CRVAGMNKSA-N 429.907 4.484 30 40 IIEB C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O 2372268 NRCPAFRUCAFCMW-UHFFFAOYSA-N 425.506 4.018 30 40 IIEB CCOc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1OCC(=O)N(C)C 9492756 JCJNQFAMQHOESP-DHRITJCHSA-N 426.904 4.200 30 40 IIEB Cc1ccc(SCc2cc(=O)nc(/N=C(\N)Nc3ccccc3C(F)(F)F)[nH]2)cc1 13634101 CXOHENCTKHQBTD-UHFFFAOYSA-N 433.459 4.448 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 14133390 STWGYJFIASGDRZ-UHFFFAOYSA-N 426.517 4.475 30 40 IIEB Cc1ccc(CN/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 20575911 GRWQHBVLGOUPEG-MOSHPQCFSA-N 442.537 4.360 30 40 IIEB CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)o1 32709503 DDIKJIGIJGDJFI-CJLVFECKSA-N 447.516 4.174 30 40 IIEB Cc1cccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1C 35311308 OURAMGXOUVUOIQ-UHFFFAOYSA-N 433.537 4.241 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)NC1(C#N)CCCCC1)CC2 35414373 SUCYWUHVSAARIF-HSZRJFAPSA-N 439.581 4.055 30 40 IIEB C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c1 40049398 YYKXSBWBYJINNZ-UHFFFAOYSA-N 442.566 4.045 30 40 IIEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)cc1 101502802 YUNWJQPQHRKNDP-HOGKFDNTSA-N 430.435 4.410 30 40 IIEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(O)cc1O 409292417 GTNAHFDIZQZPAS-UHFFFAOYSA-N 425.366 4.376 30 40 IIEB CCOc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC#N 409328349 SQWSDZAVTYZYEZ-WOJGMQOQSA-N 441.490 4.302 30 40 IIEB N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCc2ccccc2C1 4909259 ONVUMEWGUZNFTO-OAQYLSRUSA-N 425.536 4.249 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5cccs5)nc4c32)cc1 9429119 LAADNMORTXLYTC-GOSISDBHSA-N 430.489 4.393 30 40 IIEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCc1ccc(CN2CCC(C)CC2)cc1 12938195 AXOSHUVQKKEYJS-OAQYLSRUSA-N 443.551 4.254 30 40 IIEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)c(OC)c1OC 13567863 PFIFYEKFZSGVFJ-HNNXBMFYSA-N 425.456 4.379 30 40 IIEB N#Cc1c(N2C(=O)C[C@@H](Sc3ccc(N)cc3)C2=O)sc2c1CCc1ccccc1-2 13578917 VMSVFHVRDQRICH-LJQANCHMSA-N 431.542 4.392 30 40 IIEB N#Cc1cccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)c1 15675872 KKQXOUIQASABKM-IBGZPJMESA-N 445.870 4.316 30 40 IIEB biogenic,in-vitro C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCc2ccccc2)S1(=O)=O 20063578 SXPMNJGGBGLEPT-UHFFFAOYSA-N 444.556 4.141 30 40 IIEB O=C(OCCCCOC(=O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 98008013 YHMZBRMQGDIILT-UHFFFAOYSA-N 446.184 4.335 30 40 IIEB C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccncc2)CC1 257203928 ASFQDUQJWBXCEI-UHFFFAOYSA-N 426.564 4.271 30 40 IIEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1cccc2ccccc12 408531184 GJXJGJSTMJGSDH-KRWDZBQOSA-N 425.366 4.460 30 40 IIEB CC/N=C1\S/C(=C\c2cccc(OC)c2OCC(=O)Nc2ccccc2)C(=O)N1CC 408847937 XAHYNMAXYQFTGN-LELCQQSUSA-N 439.537 4.025 30 40 IIEB CCN(CC)c1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 409403996 BIGUFCRSQULOAD-CVKIWWORSA-N 430.552 4.081 30 40 IIEB Cc1ccc(N2C(=O)[C@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2394541 FVQJMTOUCZDTGH-QFIPXVFZSA-N 436.474 4.448 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(F)c1 8921423 UNSQFHVWGPILAB-MOBKVPTQSA-N 436.483 4.335 30 40 IIEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C)cc2)cc(OC)c1OC 9446405 UEIOCTLBSFTYFJ-QMHKHESXSA-N 446.507 4.028 30 40 IIEB CC1(C)CC(=O)C(=NNc2n[nH]c3nnc(-c4ccccc4)c(-c4ccccc4)c23)C(=O)C1 16577629 RMNOVUKRYNUBNJ-UHFFFAOYSA-N 438.491 4.413 30 40 IIEB CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(Cl)cc3)c3ccccc32)CC1 100218030 GZJGBOUYUDISPE-DAFNUICNSA-N 425.916 4.040 30 40 IIEB N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)sc2c1CCCC2 100970527 FWBAUIDWWDCHST-PBFVBANWSA-N 443.528 4.062 30 40 IIEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cc(OC)ccc1OC 959783 WEZAIUBWTNRPFC-QGZVFWFLSA-N 441.553 4.100 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)c1 2097904 WASKKWXUELDWAQ-KSEXSDGBSA-N 446.411 4.268 30 40 IIEB biogenic Cc1nn(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)c(C)c1Cl 9248850 BFXDBQFTQWEZQG-UHFFFAOYSA-N 436.899 4.246 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9272132 PRANUAYPOZYICI-QFIPXVFZSA-N 449.459 4.084 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)nc2ccccc21 9656689 SMVBKRWQHUJGAO-UHFFFAOYSA-N 440.481 4.023 30 40 IIEB CCOC(=O)/C(=N/Nc1ccc(SC(F)(F)F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 13301001 MSHLUVQDBJLWGX-HZHRSRAPSA-N 441.387 4.421 30 40 IIEB COc1cccc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)c1OCC#N 16160975 ROETWYSAVLNOBG-ATVHPVEESA-N 426.270 4.166 30 40 IIEB O[C@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(c2ccc(Cl)cc2)CC1 19891790 HRPCDZZGTASGJD-NRFANRHFSA-N 447.966 4.273 30 40 IIEB COc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)ccc1OC(=O)c1cccnc1 20932783 LRWHAMPYYQRKMZ-NSKAYECMSA-N 433.493 4.377 30 40 IIEB Cc1cc(CSc2ccccc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)no1 23881662 AXEHQXAYQGMHGV-UHFFFAOYSA-N 432.549 4.105 30 40 IIEB N/C(=N\S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)nc(Cl)c1 33376837 DJQJIXFXOFZLGS-UHFFFAOYSA-N 433.531 4.443 30 40 IIEB COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 33695036 XCIBFLZNTSYZHK-FOKLQQMPSA-N 444.578 4.011 30 40 IIEB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(=O)CCC(=O)O)[C@H]3CC[C@]12C 253500057 VMHHHNZLSMMOOZ-JONHZTPJSA-N 430.541 4.112 30 40 IIEB biogenic COC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)c1 408590262 OLHYENBBJIMBPI-WSDLNYQXSA-N 437.412 4.143 30 40 IIEB COC(=O)c1ccc(Cn2cc(/C=N\NC(=S)Nc3ccccc3)c3ccccc32)o1 409391779 JSZZPVKFZCDUHE-CFRMEGHHSA-N 432.505 4.390 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3)nnc12 3295894 AMGUFVOUFYUKTG-ZDUSSCGKSA-N 439.928 4.003 30 40 IIEB C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccccc1C(F)(F)F 9042069 IWKUSQABNCKMAZ-LBPRGKRZSA-N 444.438 4.447 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(OC)c1 9289921 ARLBTIVOWCKXHA-CQSZACIVSA-N 429.571 4.332 30 40 IIEB COc1cc(C#N)ccc1OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9875697 QIBBMINOVGZOBL-UHFFFAOYSA-N 436.489 4.012 30 40 IIEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1 13693148 JRZVEBXCHSZWDD-SFHVURJKSA-N 439.468 4.086 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 13845527 ZNLBGZMCPVIISO-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1 20219852 WYVDNFIMSGLOSX-JOCHJYFZSA-N 448.519 4.362 30 40 IIEB CCOC(=O)Cc1csc(N/N=C\c2ccc(OCc3ccccc3F)c(OC)c2)n1 31833917 AAICNPAIESYZEZ-MSXFZWOLSA-N 443.500 4.421 30 40 IIEB C=CCc1ccc(OC[C@@H](O)COc2cc3nc(-c4ccccc4)cc(C)n3n2)c(OC)c1 40158412 CFJWOUVQWWAHRA-OAQYLSRUSA-N 445.519 4.261 30 40 IIEB Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCCC#N)cc1 69842759 LIIOVVNMGOLUAU-CYVLTUHYSA-N 425.488 4.217 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 104130677 VVORCNUQDVOYEZ-HOGKFDNTSA-N 433.435 4.469 30 40 IIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 253559957 AFGPYKCLQZWDNI-ZBIAWIMLSA-N 436.895 4.069 30 40 IIEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 408694451 HLLLMFNOTNITDL-UHFFFAOYSA-N 438.505 4.313 30 40 IIEB CCOc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br 409100966 WEIFFCRURSNSJJ-QGMBQPNBSA-N 444.083 4.360 30 40 IIEB N#Cc1ccc(Nc2nc([C@@H]3CCCN(Cc4cnn(C5CCCC5)c4)C3)cs2)cn1 585294385 DNZFOBLWOXCAHN-GOSISDBHSA-N 433.585 4.845 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)[C@@H]1C[C@@H]31 1529454242 LEAYBPKAWIRHFP-UCADMUBISA-N 439.490 4.216 30 40 IIEB CN(C)c1ccc(C(=NC(=O)COc2ccc(C#N)cc2)c2ccc(N(C)C)cc2)cc1 3305742 BVQVDTGKESCPMA-UHFFFAOYSA-N 426.520 4.133 30 40 IIEB N#CCCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1cccc(Cl)c1 3419388 VLTGSHCIBWMXTB-UHFFFAOYSA-N 435.705 4.135 30 40 IIEB COc1ccc(-c2csc3ncnc(NCCCCCc4n[nH]c(N)c4C#N)c23)cc1 8826029 AZHYPXXPVYRSQZ-UHFFFAOYSA-N 433.541 4.369 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2c1ccccc1 9483091 VUPUAUXWNUPEOO-SANMLTNESA-N 445.563 4.162 30 40 IIEB COCC/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc(C#N)cc1 12620263 FJNLSSHBBLECSL-CFDNPMOISA-N 441.354 4.280 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)SC1=S 13943968 ZGXVNTNXZOMUKI-AQTBWJFISA-N 431.560 4.150 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2 18197195 YAVBPJMDFCCMEX-OAQYLSRUSA-N 425.481 4.294 30 40 IIEB Cc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C2/CCSC2)cc1 33614763 DKRGTDIWGBNJGS-UMFHDLPWSA-N 436.562 4.429 30 40 IIEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 59399036 HCQJYWSZXWJCLL-LPYMAVHISA-N 436.380 4.177 30 40 IIEB COc1ccc([C@@H]2[C@@H](/C(O)=N/c3nc(CC(C)C)n[nH]3)c3ccccc3C(=O)N2C)cc1 95475747 XQJQLCZXTAINID-LEWJYISDSA-N 433.512 4.211 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 102537555 PCCWTMSODDLWIS-SOIUSXPSSA-N 441.483 4.338 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 224075286 GQQZKICHFXMVKH-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225670877 ZTHQDXWOPIIDRS-JQVVWYNYSA-N 449.956 4.051 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1 408702998 ZOQWJJFTPLHYSM-JOCHJYFZSA-N 439.508 4.097 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC)cc3Br)S2)cc1 408892016 XGUSUWKHAZYJIH-MFOYZWKCSA-N 449.326 4.367 30 40 IIEB COc1ccc(C[C@H]2S/C(=N/c3ccc(Br)cc3)N(C)C2=O)c(OC)c1 409144605 KYZXNPTUXKFQRJ-RWNPKEDZSA-N 435.343 4.270 30 40 IIEB COc1cc(Cl)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409278215 DXDCGTAYTSHESO-UHFFFAOYSA-N 436.693 4.020 30 40 IIEB O=C1C[C@H](c2ccc(O)cc2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733459 QKQZUNJZOQODTH-FNLSEGDXSA-N 442.423 4.221 30 40 IIEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)sc2c1 796042 NLNNUNLSZWZAKH-IBGZPJMESA-N 448.456 4.386 30 40 IIEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(C)s3)c([N+](=O)[O-])c2)cc1 9183548 FMWOFKNYZRQHMO-UDWIEESQSA-N 446.510 4.220 30 40 IIEB O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 9434798 YYQSHSSUDISLCK-MRXNPFEDSA-N 434.311 4.458 30 40 IIEB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)CC1=O 10462103 XZWFBEPBLZTMHE-QGZVFWFLSA-N 438.915 4.051 30 40 IIEB Cc1sc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)c(C#N)c1C 12469862 CEHSLUUYXJMSII-JMIUGGIZSA-N 430.558 4.414 30 40 IIEB C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2scc(C3CC3)c2c1=O 16046003 MHCPBUBYURSZOD-UHFFFAOYSA-N 427.507 4.405 30 40 IIEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 44974000 HOSDXXFGKGVPBI-NRFANRHFSA-N 441.531 4.094 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN3CCCC[C@H]3Cc3ccccc3)nc12 58158685 RJYLTRIXKLETPP-FQEVSTJZSA-N 445.592 4.421 30 40 IIEB CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218225593 RZZDXXQMEMTDTL-HSALFYBXSA-N 434.355 4.244 30 40 IIEB C=CCN(Cc1ccc(C(=O)Nc2cccc(OC)c2)cc1)S(=O)(=O)c1ccccc1 224469879 DQEVZUALDJEWHZ-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)C2CCCC2)CC1 257305454 SQBGYZCPQJCPRG-UHFFFAOYSA-N 431.580 4.392 30 40 IIEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\NC(=S)Nc3ccccc3)cc2)cc1 409199744 DLAUXCWJHSAGJO-MYYYXRDXSA-N 446.532 4.111 30 40 IIEB N#CCCC[C@@H](NC(=O)NC[C@H](O)COc1ccc(C(F)(F)F)cc1)c1ccccc1 1564832324 MAAOSFRYIHWLCK-AZUAARDMSA-N 435.446 4.179 30 40 IIEB CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(C)cc(C(F)(F)F)c3C#N)C2=O)cc1 778143 KALMXZXABYXUOH-MRXNPFEDSA-N 435.427 4.103 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 1248757 ZHMSWFVKKJYJQB-JHGXHUTESA-N 445.928 4.107 30 40 IIEB COc1cc(Br)c(Br)c(/C=N/c2ccc(C(=O)O)c(O)c2)c1O 3066514 TZARKMSEFGBDSW-NGYBGAFCSA-N 445.063 4.080 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCC3 3471026 QDVUXCVXKXIHSA-AWEZNQCLSA-N 425.579 4.276 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)cc1OC 9763863 YJZVVSJAVSFMRQ-LJQANCHMSA-N 436.489 4.252 30 40 IIEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(=O)OC)cc1 13423937 RNRJOGDYIUDPEA-QNBCRBJRSA-N 439.537 4.070 30 40 IIEB Cc1nn(-c2ccccc2)c2sc(C(=O)/C=C3\NCCc4cc5c(cc43)OCO5)cc12 13606797 UHDZYZFIIVVPCK-UNOMPAQXSA-N 429.501 4.494 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c(C)c1 17122511 PBOMRUUEXZWJON-HSZRJFAPSA-N 444.487 4.186 30 40 IIEB biogenic CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 20191958 SLXLNVAUHLCHDW-QHCPKHFHSA-N 436.552 4.396 30 40 IIEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2cccc(C)c2)cc1Br 33764490 WQOYWPYFBRMIJL-SSDVNMTOSA-N 436.375 4.163 30 40 IIEB CN/C(=N\c1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(CCc2ccccc2)C1=O 51330982 LKKMZWZNFWFICJ-KRWDZBQOSA-N 435.471 4.016 30 40 IIEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N/c1cccc(C(F)(F)F)c1 100262261 GCJOPHAXHGHMAZ-ZLNYZARCSA-N 425.407 4.435 30 40 IIEB C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=S)N(c2ccc(F)cc2)C1=O 111509181 WSCKLWBOUJNICL-ZHZULCJRSA-N 432.476 4.375 30 40 IIEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 2055165 NEXROSKZIVDRCJ-NRFANRHFSA-N 425.525 4.421 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 6280929 FZYZARLXOSXQHZ-OYLFLEFRSA-N 447.535 4.260 30 40 IIEB C=CCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2cc(Cl)ccc2c1=O 8719409 IZURKVWEJXBGSN-UHFFFAOYSA-N 430.913 4.228 30 40 IIEB C=C(Br)Cn1c([C@H]2CC(=O)N(c3ccccc3OC)C2)nc2ccccc21 8871384 YYPNEYVSHQMWEZ-HNNXBMFYSA-N 426.314 4.474 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 9359102 UWQGEZJBZCMTHT-HSZRJFAPSA-N 428.488 4.486 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 9359105 UWQGEZJBZCMTHT-QHCPKHFHSA-N 428.488 4.486 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 13127629 QLAJVSYJJIHOSR-FQEVSTJZSA-N 427.932 4.045 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccc2F)C1 19015872 QKYAORIAZZYVBT-MHZLTWQESA-N 444.554 4.410 30 40 IIEB Oc1c(I)cc(Cl)cc1/C=N/c1ccc(N2CCOCC2)cc1 96592544 YKBAMGMJVWNZDT-RGVLZGJSSA-N 442.684 4.237 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1 101100249 QSDJQMASTPBSHY-YDJIHCHBSA-N 449.304 4.466 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC#N)c2ccccc12 409288041 CBTSWXUFOLRUHO-UHFFFAOYSA-N 434.297 4.136 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1c(C)cccc1C 409351260 SRMYLPWYMISMQQ-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 8920227 CJXKPDKXVFPYDA-NXLSWJSLSA-N 448.563 4.358 30 40 IIEB C/C(=N\OCc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl)c1ccccc1 9046599 XPVSBBQYNRHCCA-LQKURTRISA-N 446.894 4.375 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(C)c(C)cc3OC)ccc21 9167024 ZAXLRIADFIQKGX-UHFFFAOYSA-N 444.553 4.050 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)o2)n(-c2cccc(F)c2)c1C 9338563 BRFSROSCGXTQGN-UHFFFAOYSA-N 437.456 4.479 30 40 IIEB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1/N=C/Cc1ccccc1 12662746 SFFBZQJOKBUFFV-LHWXIHAWSA-N 448.526 4.081 30 40 IIEB biogenic CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@@H]1[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 12860335 PEDDBGCKUJLWLL-AZLIPWSYSA-N 441.568 4.475 30 40 IIEB biogenic COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1OC 18198767 KOXYWXJIUMFQER-OAQYLSRUSA-N 449.536 4.005 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015477 HRKAQMOBSVTDRU-DEOSSOPVSA-N 443.522 4.217 30 40 IIEB CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1)c1cccs1 27987558 YZQYFXVCZBAJOY-SIKLNZKXSA-N 448.544 4.335 30 40 IIEB N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 96113644 ORKBTNCXKAQIGL-SDXDJHTJSA-N 443.478 4.437 30 40 IIEB CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O 97954379 BAANBUIKVXIEKS-KRWDZBQOSA-N 437.588 4.272 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1nc2c(s1)CCCC2 101227622 DTEZYAOPTZAYEY-UFGLDMCJSA-N 444.557 4.307 30 40 IIEB CN1/C(=C\C(=O)COC(=O)CCc2nc(-c3ccccc3)no2)C(C)(C)c2ccccc21 102899632 BEPSMCNGGGUQBH-QNGOZBTKSA-N 431.492 4.093 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225669951 XAYKCJONAIAFOJ-WOIUINJBSA-N 449.956 4.051 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(OC)cc2)SC1=S 408577688 UJAXCILRMUJGME-UYRXBGFRSA-N 440.546 4.100 30 40 IIEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])c(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 409244052 WUPTXRJILLTSGS-ZUBIIHIGSA-N 443.481 4.245 30 40 IIEB C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccccc3)c2c1=O 948814 ZBSXCHLOSMBRTF-UHFFFAOYSA-N 437.546 4.313 30 40 IIEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1 2156084 UXTWOSPJPBMNJZ-YVLHZVERSA-N 432.885 4.094 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 8827591 BDWMXJADMNZCOG-QFIPXVFZSA-N 448.475 4.482 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)s1 9013644 JTCOEEUNYYRNNW-INIZCTEOSA-N 441.509 4.490 30 40 IIEB COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccccc2)cc1OC 9215958 FJILHIJZFFQNGP-OAQYLSRUSA-N 442.475 4.196 30 40 IIEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C(C)C)cc1 13690730 AZXXFURYXJDZKG-JOCHJYFZSA-N 447.539 4.015 30 40 IIEB C=CCN(CCCCCC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1 27664163 CKCPUKJBWDXAGW-UHFFFAOYSA-N 430.570 4.461 30 40 IIEB N#Cc1c(N2C(=O)[C@H]3ON=C(c4ccc(Cl)cc4Cl)[C@H]3C2=O)sc2c1CCCC2 101278912 XTLVFSYTVGOAPD-WBVHZDCISA-N 446.315 4.098 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 408866396 HETGYKICARKQDQ-UNOMPAQXSA-N 442.468 4.074 30 40 IIEB COC(=O)c1cccc(/N=C/c2cc(Br)c(I)o2)c1C 408950540 GFKMXAFLTXONTM-REZTVBANSA-N 448.054 4.492 30 40 IIEB O=C(O)COc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl 794906 VXFOIGVOGFVPRR-UHFFFAOYSA-N 436.291 4.158 30 40 IIEB CCOP(=O)(OCC)[C@@H](N/C(O)=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1 3199535 XEMVMCNZIOSSDO-GOSISDBHSA-N 440.458 4.152 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 9329097 WWKVAMQAFSQUPA-JOCHJYFZSA-N 443.455 4.485 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 12570728 NYYHOCVWAFTFMW-RGVLZGJSSA-N 445.328 4.378 30 40 IIEB N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 18198326 VUQJHJWVTPGUFS-PKTZIBPZSA-N 438.443 4.023 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224470528 NSVLGAPCARSYDP-UHFFFAOYSA-N 434.561 4.302 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C)cc1 408910334 KBJIMXQZAXJPFU-FFXWWKDOSA-N 426.494 4.091 30 40 IIEB COc1cccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1OCC#N 409035860 UJIOJKGANDESGK-FLIBITNWSA-N 437.324 4.099 30 40 IIEB CCOC(=O)COc1ccccc1/C=C1/S/C(=N/c2ccc(OC)cc2)N(CC)C1=O 409244611 GFNGDHJBXAUABE-TWGQILOBSA-N 440.521 4.261 30 40 IIEB O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccc(Cl)cc1F 3289656 SVVVYOCGOPKJJY-BQYQJAHWSA-N 444.768 4.332 30 40 IIEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccs1 4763307 MLNCGZXBMOIYRV-NVMYHKGLSA-N 443.565 4.237 30 40 IIEB CCCCCn1/c(=N/C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21 9222996 VRRNQXLWZKHIJC-BYNJWEBRSA-N 439.519 4.069 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccccc3F)ccc2O1 9243268 YDSQAXXPYYMIQC-BLVKFPJESA-N 436.464 4.389 30 40 IIEB C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 9632831 YUKSSNHVJXDINN-OAHLLOKOSA-N 439.606 4.492 30 40 IIEB CCOC(=O)N1CCN(CN2C(=O)/C(=N/c3ccc4ccccc4c3)c3ccccc32)CC1 12413558 VBMVKIDHEPTOBS-SOYKGTTHSA-N 442.519 4.039 30 40 IIEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N2 13112489 CHLUGUFEPFZLRY-MRXNPFEDSA-N 431.945 4.484 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc12 33936415 MJDRNAFGILWDRT-JEWAVWJGSA-N 433.504 4.016 30 40 IIEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1c1cc(C)on1 102805484 VSFMRXJNOPKLON-HOGKFDNTSA-N 448.475 4.405 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 222507872 OTJHAKBUSCEOQP-LJQANCHMSA-N 440.924 4.227 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)ccc1OC 409060727 UMCGSYOVARBHRZ-FFXWWKDOSA-N 426.494 4.416 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C#N)c3ccc(F)cc3)c2)c1 592539455 SUOOSJUPCDCSFR-NRFANRHFSA-N 437.496 4.238 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 3628339 LQEVKOQELQIURV-NRFANRHFSA-N 433.504 4.366 30 40 IIEB COc1ccc(/C=C/C(=O)c2ccccc2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8740062 FLXGHFQBYWTLAK-HRQOKUPJSA-N 440.543 4.372 30 40 IIEB CCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 9311715 KKDREITZFMNMRK-NHDPSOOVSA-N 445.500 4.161 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 9311860 VWHGEWTZRIWNMX-FYSMJZIKSA-N 441.483 4.494 30 40 IIEB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1C#N)c1ccccc1Cl 12923416 QQFYRJGBPDYUCB-UHFFFAOYSA-N 440.908 4.394 30 40 IIEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(Cl)c1 13423933 BYIHOISWJRMVMW-LTRAUPRXSA-N 431.901 4.018 30 40 IIEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 13567329 DYHULSQAEVQZLV-KRWDZBQOSA-N 449.532 4.110 30 40 IIEB C=CCc1ccccc1OCCn1cccc1/C=C1/C(=N)N2N=C(CC)SC2=NC1=O 13899177 VMHUWXACQAQNEL-QUTSUCTLSA-N 433.537 4.325 30 40 IIEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)S2)cc1 16440260 YTWIRGUKSGAOAG-OQLLNIDSSA-N 435.299 4.064 30 40 IIEB COc1ccc(-c2nc3n(n2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1OC 17242733 ADNCYQPMAXSRJB-NRFANRHFSA-N 431.496 4.015 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 32776993 DBHFOLJCYNWFFU-UHFFFAOYSA-N 434.009 4.185 30 40 IIEB CCOC(=O)CC(=O)c1sc(SCc2ccc(Br)cc2)c(C#N)c1N 36353821 RPKUTMTUMGQILH-UHFFFAOYSA-N 439.356 4.393 30 40 IIEB CCOc1ccc(N(CCC#N)C(=O)CN(C)C2CCN(c3ccc(F)cc3)CC2)cc1 72305182 HCVJWVHWXSTPRR-UHFFFAOYSA-N 438.547 4.072 30 40 IIEB O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(/N=C/c2cccc(O)c2)nn1-c1ccccc1 100463590 JSGLYOGSZOFQLF-BUVRLJJBSA-N 427.420 4.489 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1 100822383 DMZUKUUYYIHXNG-QLYXXIJNSA-N 446.484 4.064 30 40 IIEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 101313869 VLQMJEZUUTWGGF-JFOZHCFESA-N 444.981 4.051 30 40 IIEB CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OC 101386529 FUPIRSOMRWPANW-UHFFFAOYSA-N 443.503 4.298 30 40 IIEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)s1 102802135 AJIAIXRCSUFMMK-IBOXJLQUSA-N 429.860 4.265 30 40 IIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O 409083860 OTBLXQOSIQLNPE-LCYFTJDESA-N 444.336 4.350 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccccc1 409141102 UECHQVHUWSDDKY-XDHOZWIPSA-N 439.489 4.124 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)Cc3ccc(Br)cc3)c2C#N)C1 3353762 LPJUZQMLAZJFGZ-LBPRGKRZSA-N 447.354 4.231 30 40 IIEB COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)COCC3)cc1 8706675 SCSKKUVUKDQRGD-UHFFFAOYSA-N 431.517 4.432 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)/C=C/c2ccco2)NCCc2c[nH]c3ccccc23)n1 8769440 ZELTZMOILOXYSD-MDZDMXLPSA-N 428.496 4.008 30 40 IIEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Cl)OCO2 8846717 UFPSIIOJOXIKRI-BJWLPLICSA-N 440.883 4.300 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 9235044 STMQJKIHAYPYEC-JBCNATCCSA-N 438.911 4.460 30 40 IIEB C=CCNC(=S)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 12374252 VFJABXOLUURUMN-KSEXSDGBSA-N 438.336 4.205 30 40 IIEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)c([N+](=O)[O-])cc1OCc1ccccc1 408977099 CZFWJTJBPYNLDH-UHFFFAOYSA-N 430.464 4.577 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3OC)c3ccccc23)C1=O 409137517 WWAYLZYPEJDFGO-JCMHNJIXSA-N 432.501 4.398 30 40 IIEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1Cl 409405203 NHDOQXVVMJDEHU-WWLNLUSPSA-N 436.895 4.069 30 40 IIEB COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C2=O)cc(OC)c1OC 1081802679 UMWOSBYWHWKIIZ-QANDDYDISA-N 448.427 4.363 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 649447 VWPOKQPCPZZGCF-XMMPIXPASA-N 437.492 4.398 30 40 IIEB N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(C(N)=O)CC1 2429060 FWNRLNIZKQWZFW-UHFFFAOYSA-N 436.899 4.147 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1nccs1 9428148 NIZYCRSPBUOLBT-BDXTUDPHSA-N 440.472 4.308 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015433 YGNOOEZSAORSQW-DEOSSOPVSA-N 425.532 4.078 30 40 IIEB O=C1/C(=C/Nc2ccc(F)cc2F)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20131946 BTBHVOYHRSSHPY-BKUYFWCQSA-N 426.444 4.451 30 40 IIEB COc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O 20575600 JPXGVSOYFHZSQX-UYRXBGFRSA-N 426.519 4.243 30 40 IIEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3)C2=O)cc(OC)c1OC 20624443 PUAHJUYQPGPVTR-ODLFYWEKSA-N 425.481 4.020 30 40 IIEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc12 33936417 MJDRNAFGILWDRT-XDCJIHQESA-N 433.504 4.016 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4cccc(OC)c4)cnn32)cc1 44858784 QESSEDOKWRIYDP-HSZRJFAPSA-N 444.491 4.175 30 40 IIEB C#Cc1cccc(NC(=O)CN(C)C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1 59327463 DCAIPUYMFLPZCA-UHFFFAOYSA-N 425.847 4.135 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 100974201 CHNFSKRPPBBMKU-PKEPYMRNSA-N 442.562 4.105 30 40 IIEB O=C(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)C(=O)Nc1ccccc1 408776271 XYALJSHRQYLBBN-WSDLNYQXSA-N 426.270 4.048 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 408911516 ZTLXLHADHSYALG-WBCKRXDOSA-N 441.465 4.014 30 40 IIEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 409074614 UFLWJOKJBYVHPV-XDHOZWIPSA-N 426.450 4.405 30 40 IIEB C#CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409112802 LNSPODBXDOWFJV-QFIPXVFZSA-N 447.487 4.163 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC(C)=O)c1 1531238331 FFFAXUMMSHBRPF-YDZHTSKRSA-N 442.313 4.309 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC#N)c1 1531297537 FFOPTMXUCVUYIP-KIQCMGJBSA-N 439.313 4.457 30 40 IIEB C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1-c1ccc(F)cc1 9119264 QDFJENDCUCDEFI-UHFFFAOYSA-N 427.892 4.452 30 40 IIEB Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1 9266642 YCHHCWHNSYZSLX-ZMOGYAJESA-N 447.545 4.252 30 40 IIEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2C)cc1 9483220 WJBZKVBZWOPEMK-KRWDZBQOSA-N 433.552 4.275 30 40 IIEB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 12647727 LKTYRIZZFHMNEX-VWLOTQADSA-N 430.508 4.059 30 40 IIEB C=CCN1CCN(C(=O)CC2CCCC2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015520 LBQWCUBQVHPNBT-VWLOTQADSA-N 431.580 4.344 30 40 IIEB COc1cc([N+](=O)[O-])cc(/C=N/CCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O 19635443 XECQNLPFYQCRHJ-LSHDLFTRSA-N 442.350 4.157 30 40 IIEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C(=O)N1CC 59104827 SZBQWFBNXLHFHA-XCIVBZDSSA-N 428.514 4.323 30 40 IIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC 102577343 LDAVBBQRAWYCGU-OAQYLSRUSA-N 445.519 4.383 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1 222508094 KMTSFSFHSXFDKE-IBGZPJMESA-N 440.924 4.227 30 40 IIEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702908 VDUCDLHMRXDTKK-RLMNYEENSA-N 435.520 4.488 30 40 IIEB CN(C)c1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1 408755215 ZLROWHFUIQALRA-LFIBNONCSA-N 449.317 4.249 30 40 IIEB Cc1c(NC(=S)N/N=C/c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 3072317 CKHLTWJPCHRDBD-SSDVNMTOSA-N 434.352 4.112 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9123692 ZUDXRFDMPPLHRI-MOBKVPTQSA-N 440.540 4.140 30 40 IIEB CCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 9712843 GQXXHJXRQCLQRB-UHFFFAOYSA-N 434.521 4.282 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@H]2c2ccccc2)no1 101062659 JNKBERDBXHZOHF-SELCWUDQSA-N 439.265 4.372 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)cc1)S(C)(=O)=O 260764539 JXRHTFYBKABSSD-NRFANRHFSA-N 442.581 4.451 30 40 IIEB CCCCCCCc1nnc(S[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)n1C 408561027 VQAJTSPEKFAAJB-KRWDZBQOSA-N 448.633 4.185 30 40 IIEB CCc1nc(S/C(=C\c2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)O)n[nH]1 408631769 LGHKIWKAUBVAAT-JAIQZWGSSA-N 429.505 4.460 30 40 IIEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702909 VDUCDLHMRXDTKK-USXRGHEGSA-N 435.520 4.488 30 40 IIEB N#Cc1ccccc1COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409355127 BUPGRHPAUQCPGD-UHFFFAOYSA-N 430.851 4.088 30 40 IIEB Cc1ccc(S(=O)(=O)OCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1 1729610 UKHINTOEWWXNAH-UHFFFAOYSA-N 440.583 4.365 30 40 IIEB Cc1n[nH]c(O)c1[C@@H](c1c(O)n[nH]c1C)c1cn(Cc2ccccc2C#N)c2ccccc12 6177554 SPTVPEXNNZCZJB-UHFFFAOYSA-N 438.491 4.216 30 40 IIEB C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1 8692565 WMVOYUMBLZZIIS-FSJBWODESA-N 439.324 4.296 30 40 IIEB COc1ccc2c(CCN/C(=N\C(=O)c3ccccc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758389 FKIQUXXRXASSFO-UHFFFAOYSA-N 442.523 4.024 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1 9289944 FMSCDAUBUUOJRF-CYBMUJFWSA-N 445.570 4.033 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1cccc(C(=O)O)c1 9540293 KTJHZJIZYVDSRQ-ANEHGGCBSA-N 437.521 4.148 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2ccccc2O)nc2sc3c(c2c1=O)CCCC3 13566209 OMFPPNCWPOAUJY-UHFFFAOYSA-N 441.578 4.349 30 40 IIEB COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1 13785613 BRMWQJFCEFENML-DBXWQHBBSA-N 443.551 4.044 30 40 IIEB CCOC(=O)C1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@@H]1c1ccsc1 15218259 BKNZPYRKYYROCM-SFHVURJKSA-N 439.493 4.001 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC 19629808 XBEFAEHXEPAAHX-RCDICMHDSA-N 439.533 4.300 30 40 IIEB C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3ccccc3C)CC2)C1=O 20311067 DCIJXPFQWPNCLE-HAVVHWLPSA-N 449.576 4.376 30 40 IIEB COc1cc(/C=C2\Oc3c(CN4CCCCC4)c(O)cc(C)c3C2=O)cc(OC)c1OC 20590276 IJXOUIXKOZVUBR-ODLFYWEKSA-N 439.508 4.329 30 40 IIEB biogenic C=CCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(S(C)(=O)=O)ccc21 100874529 VUAHCQUGOWWHQP-VPRJXVDDSA-N 432.954 4.086 30 40 IIEB CN(C)/N=C(/CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104295967 IJVKYQVRLPWEOY-FILJVYHVSA-N 433.552 4.424 30 40 IIEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccccc1 408912213 PJYUJIQCAUFPJN-NMSSZPRHSA-N 426.494 4.173 30 40 IIEB O=C1CCCC2=C1C(c1ccccc1OS(=O)(=O)c1ccccc1)C1=C(CCCC1=O)N2 409068882 UIHYPCRZQYFMGF-UHFFFAOYSA-N 449.528 4.155 30 40 IIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1 409240218 FXBPYMYEEQJBKE-BBWXTVSKSA-N 428.485 4.392 30 40 IIEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)O 1531385482 VAHMYTFYDJJQMM-JFLMPSFJSA-N 436.471 4.293 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1cccc(Br)c1 2463574 UNKXAEHZOKSKFE-HOCLYGCPSA-N 435.343 4.217 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8837241 ZIGPAAMHBFOVFT-QHCPKHFHSA-N 444.487 4.267 30 40 IIEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1C1CCCCC1 9255288 GUYNABGBDSYGGT-MRXNPFEDSA-N 439.585 4.368 30 40 IIEB COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1 9484425 CQCPWXHYTMYGIS-NRFANRHFSA-N 445.519 4.383 30 40 IIEB COc1ccc([C@H]2NC(=O)N(C)C=C2C(=O)/C=C/c2ccc(Br)cc2)cc1 12389053 PNDAMHFUSGUAMI-PCANVONCSA-N 427.298 4.320 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 12561317 GXVVNRVCVISHBD-WSDLNYQXSA-N 444.435 4.090 30 40 IIEB Cc1ccc(-c2cc(C(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)c3ccccc3n2)c(C)c1 12978579 LLAVTHMNFYVSIW-SANMLTNESA-N 427.504 4.484 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c(OC)c1 13686251 JVCAOEWCEHYKOC-QFIPXVFZSA-N 448.450 4.016 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 16732413 WPOPLVJMHBZLRU-IFMALSPDSA-N 437.467 4.148 30 40 IIEB Cc1sc2nc(CS[C@H](C)/C(O)=N/c3n[nH]c(=S)n3C3CC3)[nH]c(=O)c2c1C 95464744 FAGFKBJTJVVSDH-SECBINFHSA-N 436.588 4.100 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102648820 GOQSEFGMJBWLTD-CQFCTDAOSA-N 435.520 4.419 30 40 IIEB C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N/O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 245224314 UVCZBQKGSYAGJD-REFIYWMSSA-N 444.660 4.147 30 40 IIEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 254647519 ZUVOTKSZXLTFMO-YAJZOPJXSA-N 425.466 4.083 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccccc1O 408598736 AIDXOPCPJLYFAV-UHFFFAOYSA-N 432.452 4.169 30 40 IIEB COc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCC3)cc1Br 408980276 QFQQMUFJLIWTCA-UHFFFAOYSA-N 437.135 4.615 30 40 IIEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1O 409305556 NDKYUAHYZZUIJL-UHFFFAOYSA-N 426.388 4.306 30 40 IIEB CC(C)(C)COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O 409366467 SDTDOPWAHWNHTC-UHFFFAOYSA-N 430.302 4.172 30 40 IIEB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 781492 NFWUKBNQYIGOSH-UHFFFAOYSA-N 437.594 4.432 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1 8984640 NCJFEDFWGLDTQJ-ZHHPLPSFSA-N 448.519 4.205 30 40 IIEB Cc1c2c(c(C)n1-c1ccccc1)[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(CCC#N)N=C2 9086785 SPLKCYZPIJFMPV-YTTGMZPUSA-N 448.423 4.496 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3F)ccc2O1 9124707 LWSSPIADDXKRPP-NPMXOYFQSA-N 444.462 4.323 30 40 IIEB COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1 9304217 QSNCNOZISHGQAJ-NTFVMDSBSA-N 444.495 4.287 30 40 IIEB Cc1ccc(S(=O)(=O)c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)sc2Cl)cc1 9444485 PUQAUZJJVIUSMR-VXLYETTFSA-N 436.902 4.292 30 40 IIEB C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccccc1 9449048 ALQSMZGXEIACCD-UHFFFAOYSA-N 437.550 4.480 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N(C)Cc1ccccc1F 24982380 PAPLREBTXJRSEJ-UHFFFAOYSA-N 440.544 4.241 30 40 IIEB C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1)C(=O)Nc1sccc1C#N 24983097 USNCPGSLFQQVGA-IIBYNOLFSA-N 444.516 4.498 30 40 IIEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2sc(C(=O)O)c3-c2ccccc2)c2ccccc21 32071304 GYLBOTSHDLTEGS-DEOSSOPVSA-N 428.469 4.371 30 40 IIEB CC(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2n1 35355202 VAUOSKRAJSWRPJ-UHFFFAOYSA-N 436.537 4.081 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(-c3ccccc3)nc(=O)c1[C@@H]2c1ccc2c(c1)OCO2 44974108 QNGXDVYQAJTKHW-HXUWFJFHSA-N 441.487 4.366 30 40 IIEB CC(C)C[C@@](C)(C#N)NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 95957894 MSULNOSUQHXYTP-IBGZPJMESA-N 426.439 4.275 30 40 IIEB O=C(ON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(Cl)c1 100913534 GOYBXSVMHRLAGF-JQBYJRRVSA-N 429.859 4.304 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220253998 BKDIOZSRSPZBAB-CYBMUJFWSA-N 443.352 4.351 30 40 IIEB Cc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)n2)cc1 408580412 BRJATNCDQCFMNN-UHFFFAOYSA-N 449.605 4.412 30 40 IIEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1Cc1cccnc1 408962386 HYVQEFBETHYOSU-YNMBWQPYSA-N 432.461 4.500 30 40 IIEB COc1ccc(OC)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 6136481 DGGBXIATABEYST-LFVJCYFKSA-N 433.516 4.069 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 9177342 AZXVHGLYSPMUHG-JOCHJYFZSA-N 449.507 4.240 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9236448 ZEFKGLOCUJHFKV-QHCPKHFHSA-N 443.503 4.117 30 40 IIEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21 32091835 MWWYXEKVSPQGQF-HSZRJFAPSA-N 427.489 4.292 30 40 IIEB COc1ccc(C(=O)/C=C2/C(=O)N(c3ccccc3)C(=N)N2c2ccccc2)cc1OC 36033896 WTPICJHYWSZHFG-DYPKDDNMSA-N 427.460 4.259 30 40 IIEB CSc1nc(N2CCN(CCCc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2 95477929 SXWGXLCMLZCDQX-UHFFFAOYSA-N 436.625 4.281 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(C)c(Cl)c2)cc1 100129469 IRJLYZFJOYIBJV-QAPCUYQASA-N 438.911 4.132 30 40 IIEB CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)C(=O)O1 227173158 SUFAQKOTUGNRPD-WRMSJOPUSA-N 434.536 4.498 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 408604614 HISHEMSCKGQBRF-UHFFFAOYSA-N 436.533 4.394 30 40 IIEB C#CCOc1ccc(Cl)cc1[C@@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409111671 BWMTYVPDRXNGNU-FQEVSTJZSA-N 437.879 4.418 30 40 IIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1 409239466 NMSGLGKIDXNGFT-TWGQILOBSA-N 440.521 4.261 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 6499097 GSRVXHZORCPCAJ-OAQYLSRUSA-N 434.448 4.173 30 40 IIEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 12418700 NXACSOYFYKTTJQ-JXMROGBWSA-N 448.910 4.341 30 40 IIEB COCCCOc1cc(C[C@@H](C[C@@H](C=O)NC(=O)OC(C)(C)C)C(C)C)ccc1OC 35879609 KFDRZNSEFRKMIT-PMACEKPBSA-N 437.577 4.408 30 40 IIEB CCOC(=O)C(ON=C(c1cc2ccccc2o1)c1cc2ccccc2o1)C(=O)OCC 68603839 MMLZHVVXJXXVLO-UHFFFAOYSA-N 435.432 4.443 30 40 IIEB biogenic O=S(=O)(/N=C(/c1ccccc1Cl)N1CCN(c2ccccc2)CC1)c1cccs1 102931213 KPJNWKZXFSRKDA-LNVKXUELSA-N 445.997 4.359 30 40 IIEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 169683751 KBOUVPHBLTYJCY-LCCYIKSTSA-N 425.828 4.039 30 40 IIEB CCCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cccc1OC 409053676 GXERLRPPNBMHIZ-XUHQXNLQSA-N 426.494 4.416 30 40 IIEB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N 908407 FADMCKGKTWIPLG-UHFFFAOYSA-N 427.555 4.158 30 40 IIEB C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccc(Cl)cc1 3280407 QTXRUWLAXGSGLK-UHFFFAOYSA-N 440.912 4.090 30 40 IIEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ncc(Cl)c(Cl)c1Cl 8825764 JAEQBMLCGPMWCT-UHFFFAOYSA-N 434.688 4.091 30 40 IIEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)c1OC 8993190 VHBGIYSTPSWIPJ-UUYOSTAYSA-N 430.460 4.067 30 40 IIEB CCOc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)c3ccc(Br)cc3)S2)cc1 9244445 YVUNOJNBKCBMRG-QGZVFWFLSA-N 433.327 4.340 30 40 IIEB CCN(CC)C(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N 9420489 HQWQBYUJQZGDGS-UHFFFAOYSA-N 427.473 4.225 30 40 IIEB COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N/c2cccc(C(F)(F)F)c2)S1 12575941 NFRBCGMNNCSQIX-PWEHGMCJSA-N 437.443 4.304 30 40 IIEB COc1cccc(NC(=S)N/N=C/c2ccc(OCc3csc(C)n3)c(OC)c2)c1 23096350 HALDAAXVEPCDGK-SSDVNMTOSA-N 442.566 4.368 30 40 IIEB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 32778484 JXHQCRNPEXUAFF-HKBQPEDESA-N 441.553 4.015 30 40 IIEB CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)cc1 59679290 WBUPXGOTXMQNSQ-DHRITJCHSA-N 434.448 4.418 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1sccc1C 100951264 ZWCQHWPSXADJGK-OAHLLOKOSA-N 431.583 4.449 30 40 IIEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408941139 JVYPFCWSQFKICM-WMDMUMDLSA-N 446.385 4.350 30 40 IIEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 409010030 DBSPKOKZKAGFAZ-BXQYWKRASA-N 446.912 4.434 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)s1 4762798 SWHITKPZRGUPDY-JPHFQCMKSA-N 443.565 4.155 30 40 IIEB CCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1OC)C1=C(CC(C)(C)CC1=O)N2 6631621 JPJJISQOJUWMFC-KRWDZBQOSA-N 444.557 4.074 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 14076981 QIUDLZOPISEQDM-LJQANCHMSA-N 442.581 4.087 30 40 IIEB C=CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19015576 XTVUWVLCLLYHDH-JWQCQUIFSA-N 446.591 4.328 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32635380 HKNVYPKPLFSNJJ-YZSZHRGGSA-N 435.398 4.031 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1OC 104124213 QOAVIKVRZRWZRO-HOGKFDNTSA-N 433.435 4.469 30 40 IIEB Cc1ccc(NC(=O)/C(=N\N)c2c(-c3ccccc3)nc3ccccn23)c(Br)c1 105839741 IOABTOCGGRIPMM-OOAXWGSJSA-N 448.324 4.374 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCCCc2ccco2)cc1)S(=O)(=O)c1ccccc1 224474962 WLJIJGGUONQAOT-UHFFFAOYSA-N 438.549 4.019 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OC(C)=O)S2)cc1 408761768 BJEBKWRWUQYYHB-YVLHZVERSA-N 447.310 4.275 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3c(CC)cccc23)C1=O 409132883 KQLSCSYDKPIITO-STZFKDTASA-N 449.576 4.132 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 409141359 HUAHEUARKPEGQP-GZTJUZNOSA-N 431.261 4.246 30 40 IIEB N#Cc1ccccc1Oc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1 509672624 VWFHHFDAZIUROV-JOCHJYFZSA-N 439.475 4.050 30 40 IIEB C=CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 8399286 LLLTUTBUWUEANP-PXLXIMEGSA-N 441.487 4.244 30 40 IIEB COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c2)c1 15911049 AEXPXZKEAQHZFW-UHFFFAOYSA-N 438.439 4.447 30 40 IIEB COc1ccc([C@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)cc1OC 16779004 CHYJMEHXBCCXCZ-HNNXBMFYSA-N 437.498 4.025 30 40 IIEB C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 17095650 BYXONIQTJUOUGC-IWIPYMOSSA-N 427.913 4.295 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)[C@H]2c1ccco1 20503209 WMQZXZHDIAAEED-GKVSMKOHSA-N 449.551 4.191 30 40 IIEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59248662 HZKSLLAQNREGBF-CVKSISIWSA-N 447.491 4.078 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102674093 IZCCMKLAWVBOIJ-UZTOYTNDSA-N 432.501 4.401 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)NC1=S 111507906 OIQCTMLDSZROQO-MHWRWJLKSA-N 447.343 4.385 30 40 IIEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)S1 409250852 YMGUSRJUIOECEH-MKMNVTDBSA-N 434.817 4.062 30 40 IIEB C[C@H](NC(=O)c1ccc(C(=O)N[C@@H](C)c2cccc(C#N)c2)s1)c1cccc(C#N)c1 610366691 RHRNMKIDQQVSAQ-HOTGVXAUSA-N 428.517 4.473 30 40 IIEB CCOc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1 1354895 UIMNZMMVONAWDK-UHFFFAOYSA-N 448.548 4.073 30 40 IIEB O=C1Nc2ccc(I)cc2/C1=N/c1ccc(OC(F)(F)F)cc1 2513634 LOTMKCCFGICYSZ-UHFFFAOYSA-N 432.139 4.263 30 40 IIEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc(C)c(C)c2c1=O 2627023 KHNNRWOUZCLOLE-UHFFFAOYSA-N 429.567 4.383 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2OC)cc1 9070057 VQTFHEHEOGKKFT-QFIPXVFZSA-N 449.459 4.084 30 40 IIEB CC1=C[C@H](C)[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)[C@H](C)C1 9309862 NYWPAKLNECOAEP-FQJXGBSQSA-N 429.318 4.006 30 40 IIEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 9358554 SQYDMUYMADYMGX-CTNGQTDRSA-N 440.927 4.163 30 40 IIEB CC(=O)C1=C(c2ccc(OC(F)F)cc2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 9737571 KWNRPEZFWKHVTI-UHFFFAOYSA-N 442.447 4.095 30 40 IIEB CSCc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)o1 12523112 YULLOYUVQWSIFM-UHFFFAOYSA-N 431.518 4.082 30 40 IIEB C#CCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC 20196551 WNUWUJNKCGHDDG-ZVHZXABRSA-N 447.329 4.001 30 40 IIEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)cc2C1=O 32833932 CFJNAVVTZDIDLG-UHFFFAOYSA-N 449.850 4.220 30 40 IIEB COc1ccc(/N=C2/[C@@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccccc2)cc1 33435854 GNLIYPIBROTKPV-UPIHBEMDSA-N 446.595 4.339 30 40 IIEB C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1ccc([N+](=O)[O-])cc1 96602095 LFTYCGMPMHKLPF-JVWAILMASA-N 432.488 4.350 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccccc1 100228697 DQEWPBQEJQQZNT-ONHRZCQNSA-N 442.515 4.051 30 40 IIEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102543370 FWDHCXCPBMDSBE-MOBKVPTQSA-N 433.460 4.314 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl 102864845 UKWIMKZBLSSSEI-JBCNATCCSA-N 442.943 4.030 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 108059615 CLFSYAMFRFYKTE-UHFFFAOYSA-N 443.916 4.248 30 40 IIEB COC(=O)Cn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409281515 DTBXWVAQQJUBFH-UHFFFAOYSA-N 442.519 4.454 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 4816248 XRBDNEBZOPRNIY-HKUYNNGSSA-N 428.602 4.447 30 40 IIEB CCc1nc(OCC(=O)c2ccc(Br)cc2)c(C#N)c2c1COC(C)(C)C2 8934612 IUSHOGRHXFOBOS-UHFFFAOYSA-N 429.314 4.391 30 40 IIEB O=C1CCCC2=C1[C@H](c1ccncc1)c1c([nH]c(SCc3ccccc3F)nc1=O)N2 9780996 YAJSAGASRQSZPV-SFHVURJKSA-N 434.496 4.161 30 40 IIEB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9788863 SULUQSLGVDGKSC-LBPRGKRZSA-N 427.555 4.396 30 40 IIEB CCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 9910757 IELPWPHYKDRYLR-CYBMUJFWSA-N 438.582 4.156 30 40 IIEB C=CCn1c(SCC(=O)NCCN(CC)c2cccc(C)c2)nnc1-c1ccoc1C 12824677 YGARYOWVHBYWHA-UHFFFAOYSA-N 439.585 4.076 30 40 IIEB Cc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12 22998724 MGEOPCSDYFOBEJ-UHFFFAOYSA-N 440.956 4.109 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc(OCc3ccccc3)c2)cc1 27345125 VIHXKQKFLNBUIN-DEOSSOPVSA-N 443.499 4.145 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1F 33658040 OBFMDMFUELRQGH-UHFFFAOYSA-N 427.461 4.218 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 101287890 FFNOHYYCOGZDCF-HOGKFDNTSA-N 446.459 4.183 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccco3)ccc2O1 102771511 ANZWUJNJHGAJTQ-KZVIGXRYSA-N 429.472 4.267 30 40 IIEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2)nc1C 102876993 ZQVYWDXYALKQJF-SELCWUDQSA-N 448.500 4.255 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(=O)(=O)c1ccc(C)cc1 224480103 LSZNIFISSCEKBS-HXUWFJFHSA-N 426.582 4.244 30 40 IIEB COc1ccc2[nH]cc(/C=C3\S/C(=N/c4nnc(CC(C)C)s4)N(C)C3=O)c2c1 256055900 YLVQEVNFTQSLFO-PWEWUGNNSA-N 427.555 4.460 30 40 IIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(C)cc1 409359587 OYGQZFYDWAAWGX-UHFFFAOYSA-N 429.476 4.270 30 40 IIEB COc1cc(Br)c(Cc2[nH]c3cc(OC)c(OC)cc3c2C#N)cc1OC 1280622 UIMZWOJKHAJGLK-UHFFFAOYSA-N 431.286 4.427 30 40 IIEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)cc1OC 1413341 QFYFCVIBPONZHL-QFIPXVFZSA-N 433.460 4.118 30 40 IIEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc12 1872230 RWCIFYLMVVQGPK-LQKURTRISA-N 444.539 4.455 30 40 IIEB CC(C)CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 2427518 FLFWLCBZQSQBMY-JOCHJYFZSA-N 436.474 4.135 30 40 IIEB Cc1ccc2c(c1)C(=O)NC1=C(c3nc(C45CC6CC(CC(C6)C4)C5)cs3)C(=O)CN12 9090919 NDXOVMFHSIGWOG-UHFFFAOYSA-N 431.561 4.421 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 9356756 DWVNYABWVQBECP-UYAOXDASSA-N 427.884 4.106 30 40 IIEB C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1/N=C/c1cccs1 12566272 CUDZFOUJWRHOBO-QHDBHJRYSA-N 426.567 4.214 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1F 16729234 SNEIONPASPPMCK-JOCHJYFZSA-N 432.451 4.316 30 40 IIEB CC1=C[C@@H](C)[C@H](/C=N/n2c(O)nc3c([nH]c4ccc(Br)cc43)c2=O)[C@@H](C)C1 17044556 NYWPAKLNECOAEP-LREDOTLESA-N 429.318 4.418 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1)S(C)(=O)=O 19934672 RIDFETDGBMJJGW-JOCHJYFZSA-N 430.570 4.164 30 40 IIEB C#CCNC(=O)[C@@H](C)Sc1ncnc2cc(-c3ccc(Br)cc3)sc12 27001854 PYXNJBLNPJDGQH-LLVKDONJSA-N 432.368 4.351 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 32777056 KOIDTIAWCSPIOG-UHFFFAOYSA-N 434.009 4.185 30 40 IIEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1 59483077 FNOCNZHUILGULF-XSFVSMFZSA-N 439.876 4.452 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(O)cc2)cc1 78547241 WXXSVOJCMYDBIX-JOCHJYFZSA-N 439.508 4.184 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 102884176 LGQXDVPOVHRLEG-SOIUSXPSSA-N 441.483 4.338 30 40 IIEB COC(=O)c1ccc(C)c(/N=C/c2cc(Br)c(I)o2)c1 408855012 BTCIRAMSOWUJRP-REZTVBANSA-N 448.054 4.492 30 40 IIEB C#CCOc1c(I)cc(CNc2ccc(OC)cc2)cc1OCC 409114085 BWEQHIAFBCSSGL-UHFFFAOYSA-N 437.277 4.323 30 40 IIEB COC(=O)/C=C1/O[C@](C)(OC)O[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 606451960 KCQHQCDHFVGNMK-YEXHNPEMSA-N 430.541 4.291 30 40 IIEB O=S(=O)(OCC(Cl)(Cl)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1083812567 SOORMKZUBITFHX-UHFFFAOYSA-N 431.487 4.129 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC#N)cc1 1531122513 MIUIGWBMRXUMTD-CFRMEGHHSA-N 439.313 4.241 30 40 IIEB C[C@H](NC(=O)NCCn1c(O)nc2ccccc21)c1ccc(-c2cccc(C#N)c2)cc1 1685322775 QSTRWMFCLJAKET-KRWDZBQOSA-N 425.492 4.341 30 40 IIEB Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 3271649 RAZIBYSZXTXYJD-LWVPEANGSA-N 438.509 4.334 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 8951640 XKUOAXSQSMUAHA-YISMEOAQSA-N 448.953 4.196 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9329422 JJOGTEGZHJJQBX-OAQYLSRUSA-N 434.448 4.092 30 40 IIEB CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 9846381 AHVFPFHXDFONJU-UCXBAENPSA-N 425.407 4.435 30 40 IIEB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1Sc1ccccc1C#N 14158150 GVOHMHHXEONRFV-UHFFFAOYSA-N 426.501 4.218 30 40 IIEB O=S(=O)(c1ccc(N2CCC(/N=C(\O)Cc3ccccc3)CC2)cc1)C(F)(F)F 48300365 HVYABOIXLZNSJY-UHFFFAOYSA-N 426.460 4.148 30 40 IIEB Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(N3CCOCC3)o2)S1 59248673 KEQBYBUYSMMWSN-WJDWOHSUSA-N 448.342 4.079 30 40 IIEB Cc1ccc(C2=NN(C(=O)CN(CCC#N)Cc3cccnc3)[C@@H](c3ccco3)C2)cc1 78958419 BNNDQYKVVLJBOR-HSZRJFAPSA-N 427.508 4.077 30 40 IIEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 104568128 XXAFXFJRSWSVCI-RDNZODCXSA-N 444.959 4.453 30 40 IIEB COc1cc(Cl)c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 2212835 OQLMEWQXUAYOHO-PAFNDRTPSA-N 432.885 4.289 30 40 IIEB O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 6445245 ATKXTNVGCZPMAO-FQEVSTJZSA-N 434.835 4.247 30 40 IIEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(Br)cc1 8663934 IFFZGUMIJMPTOI-XAIYEJPOSA-N 436.306 4.178 30 40 IIEB O=c1c(/C=N/CCc2ccccc2F)c(NCCc2ccccc2F)nc2ccccn12 32831576 SOQKZXUIDTXXLY-OGLMXYFKSA-N 432.474 4.289 30 40 IIEB CCOC(=O)/C(=C\Nc1cc(-c2ccc(F)cc2)sc1C(=O)OC)C(=O)C(F)(F)F 100038309 FEENFRPMXMSJQQ-XFXZXTDPSA-N 445.390 4.331 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 100539459 GAAHYTGLFSZEGM-HSZRJFAPSA-N 438.568 4.407 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 102500924 RYXZDHCYOUIFCU-MRJHHRETSA-N 442.943 4.030 30 40 IIEB O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1ccnc1 169804820 QDHNWCUFNKUTRR-UHFFFAOYSA-N 426.157 4.309 30 40 IIEB COc1ccc(/C=C2/S/C(=N\N=C\c3ccc(OC)c(Br)c3)NC2=O)cc1 227149841 XXTZYXRBLIVZHI-NEUPYCBHSA-N 446.326 4.060 30 40 IIEB C=CCOc1c(Br)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OC 408929024 GKUZYBUJRQCWNS-AXMBFVIUSA-N 425.348 4.335 30 40 IIEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1CC(N)=O 409293033 WKOYLUUPKHZMQK-UHFFFAOYSA-N 441.535 4.075 30 40 IIEB COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 626661 GUKDKEPRCDDOHV-JOCHJYFZSA-N 441.524 4.166 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccncc1 2371679 QBMGMOZAQMWTDZ-UHFFFAOYSA-N 444.358 4.328 30 40 IIEB CC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O 3221406 ULODEYOYIWMXEP-UHFFFAOYSA-N 426.929 4.308 30 40 IIEB Cc1nnc(N/N=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)[nH]c1=O 8717784 BZIMHBYYVSXXPK-FXZATJRASA-N 449.518 4.275 30 40 IIEB CCOC(=O)COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC 9197324 WWIZVFGVPUGZHO-FOKLQQMPSA-N 425.312 4.458 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccco3)ccc2O1 9354174 SRYGCURNQLJXEM-HJPURHCSSA-N 429.472 4.424 30 40 IIEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc(Cl)c1 9441354 OPNKBIMYEMHDBW-BLIPUPTRSA-N 443.956 4.479 30 40 IIEB Cc1ccc(Nc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc(-n3nc(C)cc3C)n2)cc1 13961602 NOMZPSHVPRVAGC-YDZHTSKRSA-N 443.471 4.080 30 40 IIEB Cc1nn2c(nc(N3CCOCC3)c3ccccc32)c1/C=N/Nc1nc2ccccc2s1 15906334 DKAIGCCOYMJVNM-ZVHZXABRSA-N 443.536 4.083 30 40 IIEB Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 20310076 BDDQQLJMUSFKIZ-NRFANRHFSA-N 442.943 4.192 30 40 IIEB COc1ccc(C(=O)C2=CN(c3ccc(OC)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984372 RTXUTHHQYLZSRO-UHFFFAOYSA-N 439.464 4.493 30 40 IIEB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2cc(F)c(F)c(F)c2F)C2CC2)cc1 36730286 RIXKYUSRDDCXAE-UHFFFAOYSA-N 448.338 4.340 30 40 IIEB CCOc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2C)cc1 100005440 NSVMPTHGMQGRQX-QQTULTPQSA-N 435.509 4.408 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 220254218 INYWOIBIDQDMNX-ZDUSSCGKSA-N 443.352 4.351 30 40 IIEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c1 224162031 WXOSTEOWGMBROL-UHFFFAOYSA-N 440.496 4.468 30 40 IIEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3c(CC)cccc23)C1=O 409129382 GINZRJZXYUTOQL-UYRXBGFRSA-N 425.554 4.294 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccc(F)cc1 2443920 PGDZQWJNMYDPSZ-UHFFFAOYSA-N 428.489 4.018 30 40 IIEB COc1cc(Br)c(Br)c(/C=N/c2ccccc2C(=O)O)c1O 2751404 QBUFLNRNIXNVDU-CNHKJKLMSA-N 429.064 4.375 30 40 IIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@](O)(C(=O)CSCCC(=O)O)C2 8740128 WDCBJRUXJJRFIT-BHJFTACUSA-N 434.598 4.026 30 40 IIEB biogenic Cc1cc(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccncc2)c(C)c1 9097062 QRKBMDHFVYHROO-YDZHTSKRSA-N 439.497 4.162 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)ccc2O1 9425137 ZZPSDNDOCGFACR-CMJOXMDJSA-N 444.462 4.323 30 40 IIEB C=CCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9583460 QVHSYGCFTFBPQN-OAHLLOKOSA-N 431.627 4.264 30 40 IIEB CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1 12418563 PZHCGNHFPINAGG-MDWZMJQESA-N 428.492 4.078 30 40 IIEB O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 12624891 BGOBHMHCSFSTIZ-JLHYYAGUSA-N 431.945 4.243 30 40 IIEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](C)CC2=O)N1 20059186 WVYCQLGIVWARGM-MYYSRTQBSA-N 430.552 4.309 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cccc(Cl)c2)S1(=O)=O 20085765 IKKALKFOHHKIIO-UHFFFAOYSA-N 448.928 4.063 30 40 IIEB CC(C)(C)c1ccc(-c2nc(SCC(=O)NCc3ccccc3)[nH]c(=O)c2C#N)cc1 21658761 YLIHCFMRXXYYCC-UHFFFAOYSA-N 432.549 4.015 30 40 IIEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1 101069978 LXWSVPRYNODBAU-SQUHQTGPSA-N 448.338 4.111 30 40 IIEB CCOCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S/C1=N/c1ccccc1 101396080 IJZDQXBDYPKIBO-BWRKVRLCSA-N 437.565 4.164 30 40 IIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O 102925143 BCNYPRIMYOCPTN-GROYHEBESA-N 442.880 4.137 30 40 IIEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1 107711382 WOILSVATELMIIR-SSDVNMTOSA-N 436.375 4.163 30 40 IIEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)c1 409053006 GDGDJHGUDCFANC-ZHZULCJRSA-N 435.476 4.146 30 40 IIEB Fc1c(F)c(-c2c(F)c(F)c(OC[C@H]3CO3)c(F)c2F)c(F)c(F)c1OC[C@H]1CO1 1568922 DQAMAHVRCZKTIO-PHDIDXHHSA-N 442.258 4.022 30 40 IIEB S=C(N/N=C/c1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2 5048250 DHBVMLGLHNYHHQ-RGVLZGJSSA-N 439.366 4.058 30 40 IIEB N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 17177971 VVPRFTWVTPSQLE-UHFFFAOYSA-N 429.567 4.119 30 40 IIEB O=S(=O)(Nc1ccc(O)cc1)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F 19943899 WLLWEYRBXUQRMR-UHFFFAOYSA-N 425.281 4.320 30 40 IIEB CCOc1ccc(/N=C2/S/C(=C\c3ccccc3OCC(=O)O)C(=O)N2CC)cc1 100259587 VAOSDFFGKWNCQN-ZQRXGZGKSA-N 426.494 4.173 30 40 IIEB CCCCCCCc1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)n1CC 408561024 VLRYWVOUBBENPJ-UHFFFAOYSA-N 448.633 4.279 30 40 IIEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc(OCC)c1O 409066163 HJHAGWQJURCHAV-CUFOLSQRSA-N 438.505 4.451 30 40 IIEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 6500822 SZTABWDYXFWMNF-KHUIZHDGSA-N 441.553 4.464 30 40 IIEB CCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C1=O 9272333 LNTJULWESCSAFR-VAVHGKRESA-N 429.517 4.477 30 40 IIEB C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1[C@H]1COc2ccccc2O1 9869258 CSPCDWZRIRDTHI-OAQYLSRUSA-N 432.505 4.433 30 40 IIEB O=S(=O)(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccccc1 19642842 WNSMPUFPRXKXLB-HYARGMPZSA-N 445.338 4.341 30 40 IIEB COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182139 YIZNCUCFPSXVQW-UBKPWBPPSA-N 446.051 4.290 30 40 IIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 102170306 PLOPXXZOYHXUFA-ZHHPLPSFSA-N 443.503 4.133 30 40 IIEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(/O)c1ccccc1 102879687 PQSPVEJNFNDEFJ-VFJWVMJUSA-N 428.444 4.259 30 40 IIEB Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)c1C 409133563 LLLZZPUVCWPEEK-XDHOZWIPSA-N 427.485 4.266 30 40 IIEB C=C(C)Cc1c(C)nn(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c1C 604405580 QZPFTVGGFVVGQQ-CFFRGQMRSA-N 436.644 4.430 30 40 IIEB biogenic Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccncc1 2637385 ORLZRAQUWJIQOP-UHFFFAOYSA-N 426.505 4.240 30 40 IIEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 2645722 UOLQVFYBJCHIEB-UHFFFAOYSA-N 444.491 4.186 30 40 IIEB Cc1cc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)n2c(nc3ccccc32)c1C#N 8746300 SMPWYRMXVNNYRD-OAHLLOKOSA-N 444.516 4.193 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3F)ccc2O1 9124708 LWSSPIADDXKRPP-CMJOXMDJSA-N 444.462 4.323 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(c4cccc(Br)c4)CC3=O)n2)cc1 9422492 CBFDHCVPPUGAAC-UHFFFAOYSA-N 442.338 4.298 30 40 IIEB COCCCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 11055317 BKRASQAVJAELPG-UHFFFAOYSA-N 446.878 4.458 30 40 IIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccncc3)oc12 13728242 QHFKRDHMNLVPMW-NRFANRHFSA-N 441.443 4.010 30 40 IIEB COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(OC)c1OC 17196657 ZLCVEQDASQNSIN-SXGWCWSVSA-N 449.326 4.367 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19015231 MDWDKDLVXSPRKW-VWLOTQADSA-N 425.532 4.078 30 40 IIEB COc1ccc(/N=C2/[C@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccccc2)cc1 33435855 GNLIYPIBROTKPV-ZUSYLBMNSA-N 446.595 4.339 30 40 IIEB COc1ccc(Oc2ccc(/C=C/C(=O)c3cccc(-n4cnnn4)c3)cc2[N+](=O)[O-])cc1 89453859 FPXCEPWIKGIDLB-VZUCSPMQSA-N 443.419 4.268 30 40 IIEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc([N+](=O)[O-])cc3)N(C)C1=O)S2 100496599 HWMHRYRPHJTRRJ-FRKBGCJLSA-N 428.495 4.207 30 40 IIEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102374314 AUICDDLFCGPXBJ-AYWGPLOBSA-N 428.488 4.491 30 40 IIEB CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1 102973008 JPGFVYFHMGCCFM-IWIPYMOSSA-N 443.765 4.481 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2O)S/C1=N/c1ccccc1 104300086 MAWBTFDBXRIMEC-SYECHMLWSA-N 429.501 4.270 30 40 IIEB Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)c1 408739356 BFRALFQJBJZFSS-OEAKJJBVSA-N 437.455 4.112 30 40 IIEB CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)ccc1O 408898199 PCVPKKYRXUPGFI-UHFFFAOYSA-N 425.525 4.241 30 40 IIEB Cc1cccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)c1 409267990 XOLGGAFTOXPNEN-UWVJOHFNSA-N 442.107 4.346 30 40 IIEB CC(C)(O)C#Cc1ccc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)o1 1067266 ILERZLQGPFZZJG-UHFFFAOYSA-N 443.543 4.190 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 8838046 ZDNCDMXSWMMSRR-HSZRJFAPSA-N 434.536 4.090 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(OC)c(OC)c1 9262943 OMUQMOXDPHMYCM-UHFFFAOYSA-N 428.489 4.018 30 40 IIEB C#CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O 15708980 DNQKFAQAEQLJOI-TYNPDJOYSA-N 431.646 4.136 30 40 IIEB biogenic,in-vitro COc1cc([C@@H]2C3=C(CCCC3=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)ccc1O 20189801 NYVZJJRQIAYSJT-QGZVFWFLSA-N 432.505 4.337 30 40 IIEB N#Cc1ccnc(N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c1 24667896 YAWMENDVNUGJOF-UHFFFAOYSA-N 425.536 4.007 30 40 IIEB C[C@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccc2ccccc2c1 31619655 IVBMLTVLRBWDOF-INIZCTEOSA-N 440.528 4.431 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 32635379 HKNVYPKPLFSNJJ-MBNPTUNVSA-N 435.398 4.031 30 40 IIEB CCOC(=O)c1c(/N=C2\S/C(=C/C(=O)OC)C(=O)N2c2ccccc2)sc(C)c1C 33341112 UIUSDHBQLXMDJR-HSYIYSFWSA-N 444.534 4.366 30 40 IIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 408741261 HTUKTJULIFEAMP-WSDLNYQXSA-N 437.412 4.143 30 40 IIEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 657872 LLSGIXGTDLAPAO-ZVHZXABRSA-N 428.485 4.034 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC 6244997 ASMCYXUZRSRWIY-JOCHJYFZSA-N 430.460 4.190 30 40 IIEB CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 8437422 LETGTDYUZCSRFB-LJQANCHMSA-N 439.895 4.489 30 40 IIEB CCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 8743133 IAWCKKFSFSQCPV-SGWCAAJKSA-N 445.910 4.024 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 9008756 PALSSTOLOHFMDM-AYWGPLOBSA-N 436.552 4.157 30 40 IIEB Cc1cccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4F)CC3)c3ccccc32)c1 9554211 JYTGYRQJZXEREC-FVDSYPCUSA-N 428.511 4.381 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccc(Cl)c(Cl)c1 12699383 AEGUIXXHIBXOFS-UHFFFAOYSA-N 440.352 4.497 30 40 IIEB CN(CCC(=O)Nc1ccccc1C#N)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12767739 URCVAWRDOODPFB-UHFFFAOYSA-N 438.837 4.130 30 40 IIEB N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)S2)CC1 13388773 GDGMPCNTSPSKGE-XMHGGMMESA-N 426.929 4.102 30 40 IIEB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(C(=O)/C=C/c2ccco2)cc1 13575156 WOYRXEXMXPNNCT-OUKQBFOZSA-N 431.444 4.321 30 40 IIEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)C(c1ccccc1)c1ccccc1 14199785 FIEHGNLGUUAMAX-LJQANCHMSA-N 428.488 4.117 30 40 IIEB Cc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc2c1C 22997925 XGDKIDIWQHAKES-UHFFFAOYSA-N 434.565 4.154 30 40 IIEB C=CCn1c(SCC(=O)NC[C@@H](c2ccccc2)N(C)C)nnc1C1CCCCC1 32910818 GZKSQUWEUKIVKJ-FQEVSTJZSA-N 427.618 4.023 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 102804419 JQQHJYDIPRKXTM-NHFXJNLRSA-N 445.387 4.264 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1Cl 102874444 OIBGPXGLJCRTKR-WOOAAIBNSA-N 448.972 4.174 30 40 IIEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102885827 XAQMSBZBCBDDOU-SBXHHDGASA-N 441.483 4.122 30 40 IIEB C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224967013 OZTYRYOJRQYNAJ-UHFFFAOYSA-N 430.309 4.170 30 40 IIEB N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(Cc4ccc(-c5ccccc5)o4)C3)O2)nc1 306144295 ZBSZSEXLBHUIQD-ATIYNZHBSA-N 444.535 4.075 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c1O[C@H](C)C(=O)O 409225243 KCZBWDNZBTUSGS-JVVDOCDTSA-N 426.494 4.056 30 40 IIEB COc1cc2c(cc1C=Nn1c(-c3cc4ccccc4o3)nc3ccccc3c1=O)OCO2 409281753 OBFIDVHUQVZSCN-UHFFFAOYSA-N 439.427 4.429 30 40 IIEB COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC 1828633 YISZPHYTQPYJNY-BHGWPJFGSA-N 437.525 4.176 30 40 IIEB C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc1 2411322 QODLKGJSYOAAOM-BEFAXECRSA-N 429.542 4.058 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)o1 4763581 IGEFJQVZRHRHQP-JMGHSTIFSA-N 441.524 4.077 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1C 6499086 WDXNQYPNNSDNCA-OAQYLSRUSA-N 434.448 4.092 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc2c(c1)OCCO2 9052262 RKIKLFOUDXDWEM-UHFFFAOYSA-N 437.521 4.098 30 40 IIEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 9110753 WHILNVUQKCINJS-UUOWRZLLSA-N 440.503 4.378 30 40 IIEB O=C(/C=C/C1=N[C@@H]2C=CC=C[C@@H]2N1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 12562422 ZPUVJZNDCUXXBJ-VOJLHISBSA-N 427.891 4.452 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 16923183 PVSJIHNLCUMDBL-FYJGNVAPSA-N 440.437 4.363 30 40 IIEB O=C(/C=C/C1=N[C@@H]2C=CC=C[C@H]2N1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 25329774 ZPUVJZNDCUXXBJ-OKLSWEBGSA-N 427.891 4.452 30 40 IIEB COc1ccccc1[C@@H]1N(Cc2ccccc2)CC(=O)N1/N=C(\C)c1ccc([N+](=O)[O-])cc1 59959492 ODQPCBAEYUYYOW-SUOUMBACSA-N 444.491 4.371 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 224095391 UCNJAKIGWBRSSI-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1O 409072140 IRCHTBPJUBOIAJ-LFIBNONCSA-N 440.883 4.148 30 40 IIEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCO2)C3=O 1081802686 WJHURTBTPVQBLL-OVEPSTSESA-N 443.411 4.227 30 40 IIEB CCCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1 22607027 LCFSIKUFNBSEHH-FQEVSTJZSA-N 434.540 4.114 30 40 IIEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1 101231640 HTYDQUVPKSRUDV-GHNGSUTGSA-N 428.282 4.065 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409332246 QNCQXDHQOTXBHN-GOSISDBHSA-N 449.580 4.303 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409351266 SVODUSVQVBSASE-GOSISDBHSA-N 449.580 4.303 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)c2ccc(OC)cc2)nnc1[C@H]1COc2ccccc2O1 8747897 HGKQDFYAYQIMAT-FOIQADDNSA-N 437.521 4.349 30 40 IIEB C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc(C)c(C)c2c1=O 8982078 DXRWJQIZDAXEIC-GOSISDBHSA-N 425.579 4.373 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1C 9373128 STQBPXGGKVYYPI-HYARGMPZSA-N 440.481 4.159 30 40 IIEB C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1 15306048 GFWGPOKMUZBRMM-GOTYSUTNSA-N 429.929 4.495 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCCC2)C1 19015739 ZYZXCOBGLRJLQG-HHHXNRCGSA-N 431.580 4.392 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 20633241 UOPIUUJCIBVALM-OAQYLSRUSA-N 435.480 4.080 30 40 IIEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N1C 59104607 JNORSSCTNOLQBD-BIQZSBNKSA-N 446.912 4.158 30 40 IIEB Cc1ccc(C2=NN(C(=O)CN(CCC#N)Cc3cccnc3)[C@H](c3ccco3)C2)cc1 78958415 BNNDQYKVVLJBOR-QHCPKHFHSA-N 427.508 4.077 30 40 IIEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)s1 102736607 SAIPPKVHLZVTRL-SELCWUDQSA-N 439.924 4.430 30 40 IIEB COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(Cl)cc2Cl)c(C#N)c1=O 409206769 XOLVLOIBFGNLHB-CLFYSBASSA-N 442.258 4.288 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC(C)=O)c1 1531329297 PWMXGZJMDWUSDV-GHONEHJGSA-N 442.313 4.480 30 40 IIEB COc1cccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)c1 3178179 HZSCTPYGUSYJGX-UHFFFAOYSA-N 442.338 4.298 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3ncnn32)c(OC)c1 6924579 LMUWLGFPFBAZSV-RCDICMHDSA-N 436.899 4.364 30 40 IIEB CN(C)N1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1 15218168 XURYKTIVOBROKO-MUKZLEBASA-N 446.326 4.258 30 40 IIEB COc1ccc(-n2ncc3c2C[C@@H]2CC[C@H]3N2Cc2ccc(C#CC(C)(C)O)cc2)cc1 19080851 BORSODNJDBETNI-WIOPSUGQSA-N 427.548 4.265 30 40 IIEB C=CCc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)ccc1O 59198347 OZANIJCAIKKKFK-MHWRWJLKSA-N 427.254 4.390 30 40 IIEB CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 100670008 FTCXQKGKVBUCMC-BUHFOSPRSA-N 441.509 4.299 30 40 IIEB CCc1cccc(CC)c1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 101317050 WPHLRTJATSKALP-CBGCSSRTSA-N 448.654 4.383 30 40 IIEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1C 408576011 QFIYXXNVEIVLGO-UHFFFAOYSA-N 427.456 4.484 30 40 IIEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC 408991241 PXBFJTQDSMHODM-QNGOZBTKSA-N 448.519 4.441 30 40 IIEB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F 2050131 WJVYYAIXJODQGY-LJQANCHMSA-N 439.459 4.154 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 8426568 XXMZHMRAXAIYGG-RBZQAINGSA-N 438.480 4.002 30 40 IIEB O=C(Oc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1)c1ccc2c(c1)OCO2 9635890 MUZKNLITWJZUKR-WGOQTCKBSA-N 430.460 4.222 30 40 IIEB CN1/C(=C\C(=O)CSc2nnnn2-c2ccc(Cl)cc2)C(C)(C)c2ccccc21 12604746 KJLOEIPXONISTG-UNOMPAQXSA-N 425.945 4.288 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1 13194272 NKJDQDWNDTZYEB-QHCPKHFHSA-N 443.455 4.105 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccc(F)cc2)C1 19015860 QDNKGESPBWZIKZ-MHZLTWQESA-N 444.554 4.410 30 40 IIEB CCc1ccccc1NC(=O)N1CCCN(c2nc3cc4c(cc3cc2C#N)OCO4)CC1 35292139 YGJQYJFLVRTWJE-UHFFFAOYSA-N 443.507 4.142 30 40 IIEB N#Cc1ccc(NC(=O)COC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)cc1 40051765 XGVRUDVIJCOKRH-UHFFFAOYSA-N 448.788 4.212 30 40 IIEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2ccc(CC)cc2)=N1 57401510 PBCLOZWZDXTAEB-UHFFFAOYSA-N 438.553 4.179 30 40 IIEB COc1ccc(NC(=O)/C(=N/Nc2cccc(C(F)(F)F)c2)C(=O)C(F)(F)F)cc1 100360735 YUYAOMHOXMCEDC-MZJWZYIUSA-N 433.308 4.252 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 104117348 QDCYYZCLWQGUJX-MOBKVPTQSA-N 431.444 4.036 30 40 IIEB COC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218236767 HMIWOBPXWZPEPK-FGTMMUONSA-N 440.746 4.199 30 40 IIEB C=CCOc1ccc(NC(=O)[C@]2(C)CCCN(c3c(C)cccc3C)S2(=O)=O)cc1 225951476 VDYPXYFWEXQYQY-QHCPKHFHSA-N 428.554 4.196 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1Cl 409082628 QKTYTZCSALTJGS-CDCQXCROSA-N 428.362 4.386 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br 409104304 CMXNVQFJWHMQCA-OQLLNIDSSA-N 440.315 4.002 30 40 IIEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2=C(CC(C)(C)CC2=O)N3)cc1 9731765 BPSJFLIOVYLCSM-QFIPXVFZSA-N 444.491 4.341 30 40 IIEB COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 14605422 FQHYZVVPAMCFAZ-VWLOTQADSA-N 433.552 4.066 30 40 IIEB Oc1nc2cc(Cl)ccc2nc1/C(=N\Nc1ccccc1)[C@@H](O)c1ccc2c(c1)OCO2 18022906 AMOFYCBJKJUYIT-YZMYJVHESA-N 448.866 4.267 30 40 IIEB COc1ccc(CC/N=C/[C@@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 18203707 UDJSZKQBWLGJJR-FCUAXUHVSA-N 446.454 4.500 30 40 IIEB N#CCn1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)c2ccccc21 59198245 HIOULQZXPQDDQN-GZTJUZNOSA-N 449.264 4.434 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 66088898 SXTLJHLSBBJBRS-HXUWFJFHSA-N 429.900 4.354 30 40 IIEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 72189884 HNUJTWPZGMGSAT-ZQRXGZGKSA-N 426.494 4.416 30 40 IIEB O=C(CN1C(=O)/C(=N/Nc2ccccc2)c2cc(Br)ccc21)Nc1ccccc1 100056945 JZYNFTLLQIZTMF-YYADALCUSA-N 449.308 4.251 30 40 IIEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc([N+](=O)[O-])c1 103436824 WQZXWGYYKNSDMV-FCDQGJHFSA-N 437.253 4.202 30 40 IIEB N#CCc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1 225825494 HGFQWVIMGJFTMT-UHFFFAOYSA-N 428.315 4.052 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702648 MXRPFTVZCVVGFK-OAQYLSRUSA-N 438.480 4.297 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1[N+](=O)[O-] 408702958 WSSORUAHHJYBJZ-GOSISDBHSA-N 430.482 4.050 30 40 IIEB COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1 408784632 WEKGQZMELSYLQX-CIAFOILYSA-N 449.326 4.280 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C(=O)NC1=S 408903805 ZONNUKPFZFMJFL-GXDHUFHOSA-N 434.348 4.214 30 40 IIEB C#CCOc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 409329439 FVQPDUWDXUOHAV-LDADJPATSA-N 426.475 4.021 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)C)cc1 1236208 DIOMEXDNLHDZRJ-UHFFFAOYSA-N 428.554 4.190 30 40 IIEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1OCC 2453658 WMAXLQLPJMOBMX-UHFFFAOYSA-N 438.553 4.481 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(Cl)ccc3C)cc21 9171457 WIOXGRAMKZCRBF-UHFFFAOYSA-N 434.945 4.387 30 40 IIEB CC(C)(C)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1 12573801 MGRNRURDUYOIEW-PXLXIMEGSA-N 430.530 4.123 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(C)cc4)CC3)C2=O)cc1 20311089 SYYRIFNFHLIECR-HAVVHWLPSA-N 449.576 4.376 30 40 IIEB COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 35941553 BRMWQJFCEFENML-BBTUJRGHSA-N 443.551 4.044 30 40 IIEB CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O 97956245 APNJYMZQSPAQSD-LJQANCHMSA-N 437.588 4.272 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cccc(OC)c3O)C(=O)N2CC)cc1 101525087 GUNKZBBBKQACAC-DMYTXEOQSA-N 426.494 4.201 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1 104202298 ISQHPCCMMOKMHY-HVESIFNPSA-N 439.364 4.428 30 40 IIEB CCN(CC)c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c(OC)c1 110732870 ISSNHOYJLPRGBA-PGBYLALNSA-N 439.537 4.473 30 40 IIEB CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220702688 ISKRYVBJAXZRFQ-SFHVURJKSA-N 440.352 4.243 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 408702462 DRCBYYGVLANNIC-SFHVURJKSA-N 430.482 4.050 30 40 IIEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c([N+](=O)[O-])cc1OC 409248284 PCVMZVXVKSYMRZ-CAOOACKPSA-N 433.873 4.465 30 40 IIEB CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409405429 UOYAUYWXQFJEMP-SFHVURJKSA-N 441.487 4.276 30 40 IIEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1 1081801555 QMOJGOLHYGQLEH-MRUVXERFSA-N 442.423 4.236 30 40 IIEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccc(F)cc1 3364762 WPQUXKYKAUYQEV-UHFFFAOYSA-N 442.516 4.367 30 40 IIEB C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCCCC)cc3)nn2c1=O 3650938 PSWRSGABNMPEHY-XLNRJJMWSA-N 447.560 4.500 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cccc(OCC)c3O)C(=O)N2C)cc1 8438927 NGDPULIVWLWHQJ-DMYTXEOQSA-N 426.494 4.201 30 40 IIEB CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(Cl)c1OC 9397523 JQWGGKPYLSAETN-IZZDOVSWSA-N 449.956 4.428 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5cccs5)nc4c32)cc1 9429116 LAADNMORTXLYTC-SFHVURJKSA-N 430.489 4.393 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 96319925 VBNCTIQQMQJBPW-PJXFJRINSA-N 445.928 4.107 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3ccc(OC)cc3)NCC)C2=O)cc1 101371420 YRAVOOMZTIGPCV-FQEVSTJZSA-N 441.553 4.146 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 102520330 WTQVXAHLQRWSPQ-QZKVPLAPSA-N 441.911 4.122 30 40 IIEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cc(Br)ccc2O)S1 408752981 MSXRZMQLPFJRBO-OVCLIPMQSA-N 434.271 4.263 30 40 IIEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)S2)cc1 409187350 PHCSEAQIXFWCBV-MOSHPQCFSA-N 440.521 4.307 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC 409304894 SXSUHDOHCZYPDI-UHFFFAOYSA-N 444.329 4.401 30 40 IIEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 11666791 FLWHMGQOEZGBFQ-FXZATJRASA-N 449.518 4.275 30 40 IIEB COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1 13693147 JRZVEBXCHSZWDD-GOSISDBHSA-N 439.468 4.086 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2F)cc1Cl 16733244 NUXUEPBYPOHVQT-FQEVSTJZSA-N 447.890 4.493 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20437072 AOEGLPXKSGRLJQ-HSZRJFAPSA-N 436.552 4.170 30 40 IIEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@H]3O[C@]32C1 118936535 RSUAVPFYNLFGOC-IWUUCVMRSA-N 432.557 4.140 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409341998 AZIRNNNPXQTAHL-OAQYLSRUSA-N 449.580 4.322 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)cc(OC)c1OC 2261036 ZLCVEQDASQNSIN-CXUHLZMHSA-N 449.326 4.367 30 40 IIEB COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(OC)c1OC 9560082 HFZHNEBLNBZQDO-CZUORRHYSA-N 441.911 4.370 30 40 IIEB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1ccccc1SCC#N 13038003 RELYITDNKSOIBT-UHFFFAOYSA-N 430.961 4.163 30 40 IIEB CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc(C#N)c(C#N)c3)c2)cc1 35140550 FMZQFXXMDQRBFV-UHFFFAOYSA-N 440.411 4.187 30 40 IIEB O=C(O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl 59105872 IOMOJVAAFUOFSJ-VGOFMYFVSA-N 441.267 4.488 30 40 IIEB C[C@H](c1ccc([S@](C)=O)cc1)N(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 72311052 LCAMPDVOAOYIBZ-MHTXLSKPSA-N 429.611 4.258 30 40 IIEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(OC)c3)S2)cc1 408775923 WVKICMSOKDAVIA-SARUNTBLSA-N 429.929 4.413 30 40 IIEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C(=O)N1CC 408784466 RKJWZNOBBNDPCR-WMOWQXFYSA-N 438.597 4.243 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1OCC 409210416 JRUWRSPDCJHWEN-HKWRFOASSA-N 444.553 4.089 30 40 IIEB CC(C)OC(=O)COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385219 SEAWJSXBVQAIST-JVWAILMASA-N 441.487 4.276 30 40 IIEB CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1ccc(Cl)c(Cl)c1 6143452 MJWFRFHPQPAFKF-AUEPDCJTSA-N 448.310 4.204 30 40 IIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 8916646 GMFJYRHQWCZTBK-ATVHPVEESA-N 426.450 4.147 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1OC 8996252 IYTWQTGHQPSHJO-OAQYLSRUSA-N 434.448 4.092 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)s1 9014833 QQYRAEHJALHKEE-OAHLLOKOSA-N 427.482 4.182 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)c1 9600896 DFXDGDKMBYFCPJ-QFIPXVFZSA-N 430.460 4.190 30 40 IIEB C#CCOc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 13995277 CQCUYLIKCZCZJH-KSFYIVLOSA-N 433.533 4.365 30 40 IIEB CCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O 51366939 WQJSKPSPXDJVHT-HTIXJGPSSA-N 426.498 4.238 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(CCc3ccccc3)C(C)=C2C(=O)OC)cc1OC 59435685 UKHDQRJAPQJTKT-PGMHBOJBSA-N 433.504 4.175 30 40 IIEB COc1ccccc1[C@@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1 102869437 AFWKJYSVECCZDY-JBCNATCCSA-N 430.416 4.364 30 40 IIEB CN1/C(=C/C(=O)COC(=O)Cc2ccc(Br)cc2)C(C)(C)c2ccccc21 103098851 SWWGIFXJSVOUAA-DEDYPNTBSA-N 428.326 4.415 30 40 IIEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 223968119 HWVOSTZNKBCMLJ-UHFFFAOYSA-N 426.469 4.444 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)S2)cc1 409001670 QDWCUDVIZQQADT-ZHZULCJRSA-N 438.509 4.485 30 40 IIEB C#CCOc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 409001811 KSXUFDJDRWWPJL-HKWRFOASSA-N 435.501 4.251 30 40 IIEB CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 8399628 LUNYVDNZRARAAE-POJNRUHKSA-N 426.494 4.416 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9360439 BBYYBKZUNWZEDW-FQEVSTJZSA-N 438.436 4.075 30 40 IIEB COc1ccc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1 12409851 IDYKAKIUZQXTDA-YEJXKQKISA-N 436.443 4.205 30 40 IIEB CCCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 20790365 BGAFNNLQKIGXJR-UHFFFAOYSA-N 432.568 4.110 30 40 IIEB CC1=C[C@@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30881998 NJSKMVNOKHEUGO-SDHOMARFSA-N 444.579 4.244 30 40 IIEB biogenic,in-vitro O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(c2ccccn2)C/C1=C\c1cccc([N+](=O)[O-])c1 32925455 UMXQNEUEXGQEDK-AYKLPDECSA-N 442.431 4.454 30 40 IIEB CCn1ncc2c(/C(O)=N/S(=O)(=O)Cc3ccc(F)cc3)cc(-c3ccccc3)nc21 40145348 FXBDFYINZFJIEG-UHFFFAOYSA-N 438.484 4.092 30 40 IIEB C=CCN(C(=O)c1cccc(NC(=O)CCn2ccnc2)c1)c1nc2c(s1)CCCC2 40157967 MWCHLDAPUMKZLO-UHFFFAOYSA-N 435.553 4.080 30 40 IIEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2 100818308 STBSAECSVDKQLU-NYURYYENSA-N 432.977 4.458 30 40 IIEB CN(C)c1nc(N/N=C/c2ccc(Br)cc2)nc(Nc2ccc(F)cc2)n1 408721829 ZVYLPZLZNPERNI-SRZZPIQSSA-N 430.285 4.029 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2OCc2cccc3ccccc23)C(=O)NC1=S 408902272 MQSLFRJXWNONSB-RCCKNPSSSA-N 428.513 4.232 30 40 IIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1S(=O)(=O)N1CCCCC1 1439224 OYTYDDPYNJLYBU-UHFFFAOYSA-N 443.594 4.234 30 40 IIEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 2363085 IWGCSJGRLLQWQD-UHFFFAOYSA-N 442.566 4.024 30 40 IIEB CN(C)c1ccc(/C=C/C=[N+]2/OC(=O)C(c3ncc(C(F)(F)F)cc3Cl)=C2O)cc1 3070009 BHSUIQTUGCGKOV-UHFFFAOYSA-O 438.813 4.315 30 40 IIEB CC1(C)[C@H]2CC[C@]1(C)[C@H](/N=C1\C(=O)Nc3ccccc31)[C@@H]2/N=C1\C(=O)Nc2ccccc21 4266670 ZMXJAYOHFGCVLF-PTUSRDRQSA-N 426.520 4.063 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3ncnn32)c(OC)c1 6924593 LMUWLGFPFBAZSV-PEBXRYMYSA-N 436.899 4.364 30 40 IIEB CCCCc1ccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1 9293250 MJCWNBDQYDMLSI-NRFANRHFSA-N 428.536 4.250 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 13845736 WXNVVJRKGDKCKH-KRWDZBQOSA-N 438.553 4.021 30 40 IIEB Cn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1sccc1C#N 17095595 YYTDFBRNORKZDI-UHFFFAOYSA-N 427.599 4.238 30 40 IIEB COc1cc(/C=N/OCC(=O)Nc2cc(C)on2)ccc1OCc1ccc(Cl)cc1 20917501 VQMDDRDFPVETRO-FOKLQQMPSA-N 429.860 4.213 30 40 IIEB COc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(C)cc4)cs3)c3n2CCC3)cc1 27028358 KRCIRLOKGDPVFM-UHFFFAOYSA-O 445.568 4.468 30 40 IIEB CCCCc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2c1 28714648 UBTUULLUCUUVOA-UHFFFAOYSA-N 442.566 4.083 30 40 IIEB COc1ccccc1O[C@H]1C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]1c1cccc(C#N)c1 40157691 NHFNFBMTFRNHAG-JWQCQUIFSA-N 427.504 4.164 30 40 IIEB C#CCN(Cc1ccccc1Cl)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 58156667 JCCNKKPEDDHXKS-UHFFFAOYSA-N 439.968 4.422 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1C 102932409 VROUSIXTFHYMBU-JBCNATCCSA-N 442.581 4.219 30 40 IIEB COc1ccc(CCN2C(=N)[C@@H](C#N)[C@]3(C(=O)Nc4ccccc43)C3=C2CCCC3)cc1 104494699 ZLGBBTWJNVRPHZ-QFQXNSOFSA-N 426.520 4.389 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 409084322 WWWGXCOKHALONN-IIXWHHGKSA-N 432.907 4.306 30 40 IIEB O=C(COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Cl)Nc1ccc(F)cc1 409091493 UTYHFKBVMKUCRL-BHGWPJFGSA-N 443.822 4.246 30 40 IIEB CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1 9494371 NWTGNPHBZBJQCX-BDJLRTHQSA-N 426.498 4.133 30 40 IIEB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1OC 9633445 MUMURESIWUAQLH-UHFFFAOYSA-N 427.917 4.229 30 40 IIEB COC(=O)[C@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1cccc(Cl)c1 12950258 JWVDVPDNHUNRIB-QPCOYWRUSA-N 429.687 4.121 30 40 IIEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 13661265 MVSVBVSUZWYMLP-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920422 TZZNKSRUIOHYBE-HSZRJFAPSA-N 434.492 4.102 30 40 IIEB C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19015217 FBKBKKWJYCSDCT-AREMUKBSSA-N 439.559 4.007 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 20059063 GLTQCIHVLZUHCT-JBEBIEQOSA-N 447.535 4.260 30 40 IIEB N#C[C@H](c1nc2ccccc2nc1NCc1cccs1)S(=O)(=O)c1ccc(F)cc1 32765204 PPLDMXLLKPFVHX-LJQANCHMSA-N 438.509 4.481 30 40 IIEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 35253021 UFAVDUURDRFJAN-AUEPDCJTSA-N 439.497 4.482 30 40 IIEB CSc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)S(=O)(=O)c3cccnc32)c1 49420949 CFJDARGIJKADLA-UHFFFAOYSA-N 436.518 4.138 30 40 IIEB Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225670849 ZTHQDXWOPIIDRS-KNKQGSTJSA-N 449.956 4.051 30 40 IIEB CC(C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409403519 IHDLKHDSXQYXLR-GVAFMPQTSA-N 437.721 4.031 30 40 IIEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12 2422372 PUQNLLSMAYTDBH-LQKURTRISA-N 429.528 4.144 30 40 IIEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](C)CC2=O)N1 13059437 ZWWGPVHKYKFHGN-FYSMJZIKSA-N 430.552 4.309 30 40 IIEB C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 13505938 XJWUVFXCOAMALH-DEOSSOPVSA-N 434.561 4.372 30 40 IIEB CCOC(=O)CC/C(=N\Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)OCC 16682789 RKGVNLRGHMBUQA-AQMFIMNPSA-N 440.456 4.020 30 40 IIEB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cn(CCC#N)c4ccccc34)C2=O)cc1 57651824 LWWYYVDTAGJTOA-SANMLTNESA-N 442.519 4.157 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 108222949 HJGQUBHEBAGJSX-GOSISDBHSA-N 449.580 4.303 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225669815 GXZVGRWITQNYCC-WOIUINJBSA-N 449.956 4.051 30 40 IIEB C=C(C)Cc1c(C)nn(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c1C 604405582 QZPFTVGGFVVGQQ-LYPIBBCQSA-N 436.644 4.430 30 40 IIEB biogenic CCOc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531385607 YZYHAZGSASRCOB-WGOQTCKBSA-N 429.476 4.362 30 40 IIEB N#Cc1cn(Cc2ccccc2)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O 1775966961 WYRBNVLBFCYKPF-UHFFFAOYSA-N 438.506 4.387 30 40 IIEB CCOc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 1354863 QSNBRZJNEHYLHX-UHFFFAOYSA-N 448.548 4.073 30 40 IIEB Cc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)C(C)(C)C)cc1 1590516 OEBLYZFSZBMRJT-UHFFFAOYSA-N 440.583 4.077 30 40 IIEB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 2397413 MXGOQUXFXNNZRU-VULFUBBASA-N 445.479 4.021 30 40 IIEB COc1ccc(Br)cc1CN(C)CC(=O)Nc1sc2c(c1C#N)CCCC2 3431873 VUPNLGGIVQOZDR-UHFFFAOYSA-N 448.386 4.340 30 40 IIEB N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8764004 VCRBNHKPYGQESA-UHFFFAOYSA-N 441.450 4.229 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9178190 HCCLKBMUAMCORX-QGZVFWFLSA-N 442.518 4.319 30 40 IIEB N#Cc1c(-c2ccccc2)nc2n(c1=O)CN(c1ccccc1Br)CS2 13685265 QSJQOLPOUBOUDQ-UHFFFAOYSA-N 425.311 4.072 30 40 IIEB C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)c(C)c2)ccc1Cl 15583249 CKRHMXZISNPMRO-UHFFFAOYSA-N 443.750 4.128 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3cccc(OC)c3)NCC)C2=O)cc1 18194244 DJLCEZXLVBKLDP-FQEVSTJZSA-N 441.553 4.146 30 40 IIEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O 36559369 XCGQDYKFJUZZSE-OEAKJJBVSA-N 442.439 4.419 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(F)cc3)ccc2O1 102553754 PADMGSHDVBSMCQ-QJGVGSKSSA-N 436.464 4.232 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1OC 102697449 SDNMGLGKLSQUAK-NHFXJNLRSA-N 436.489 4.095 30 40 IIEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 224562788 VMAUEEDVTXPURJ-UHFFFAOYSA-N 438.505 4.313 30 40 IIEB CN1CC(=O)N(/N=C/c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 408977768 XKWHGSFPRMYCHT-MZYRPWKCSA-N 437.135 4.018 30 40 IIEB CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3cccc(C)c3)c(=O)c2C#N)cc1 409207528 WAUIPLDTFSINOY-KAMYIIQDSA-N 428.492 4.127 30 40 IIEB CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(OC)c2)c1 702426 YCOFZYIAUVQUFX-QHCPKHFHSA-N 444.487 4.267 30 40 IIEB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)ccc1O 6195940 ACTCHVWIESOQHD-DEOSSOPVSA-N 448.519 4.406 30 40 IIEB COC(=O)c1c(/N=C/N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2 8681041 LIPWCRFXAHYZJZ-PGGKNCGUSA-N 446.882 4.386 30 40 IIEB CCN(CC)CCN(Cc1cc2cc(C)ccc2nc1O)/C(S)=N/Cc1ccco1 8686926 FUVVRXPNGKXAFR-UHFFFAOYSA-N 426.586 4.472 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl 9046357 ZQJSMDCPIDLYJG-OAQYLSRUSA-N 442.943 4.187 30 40 IIEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2 12393444 STBSAECSVDKQLU-BENAFQEDSA-N 432.977 4.458 30 40 IIEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c1 12561631 MZQZIDANSKUWMR-UHFFFAOYSA-N 444.601 4.093 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 13845576 BNGLSIZIRPVSNG-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C#N 14152619 UPOCOBTXEUDRPZ-UHFFFAOYSA-N 427.917 4.133 30 40 IIEB O=S(=O)(N/N=C/c1ccc(OCc2cccc(Br)c2)cc1)c1ccccc1 19642845 GLCNBANAQCVBDH-HYARGMPZSA-N 445.338 4.341 30 40 IIEB C=CCn1cc(Br)c(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)n1 95465513 MPTHWQXIPDARGZ-JXMROGBWSA-N 439.313 4.458 30 40 IIEB N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 107176560 AQULJRSRXRODPA-ANNHOSHMSA-N 437.474 4.072 30 40 IIEB Cc1cc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1Br 408846437 JNWZQMCTWGXALN-CFRMEGHHSA-N 440.341 4.322 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(Br)o2)S/C1=N\c1ccc(C(=O)OC)cc1 408914804 XVOCKRHVDWHIAA-SQTQCTRYSA-N 435.299 4.453 30 40 IIEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)OCC)c3ccc(Br)cc23)C1=O 409145254 PVDHKRLEABLMCL-PXNMLYILSA-N 449.326 4.189 30 40 IIEB C#CCOc1c(I)cc(/C=N/c2ccc(OC)cc2)cc1OCC 409198984 ATIDGFNKDLLKKS-FYJGNVAPSA-N 435.261 4.461 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@H](CC(=O)O)c3cccnc3)C2=O)c(OC)c1 524731460 YVDKCVDRKMPIPE-BYSCUOHCSA-N 447.443 4.027 30 40 IIEB biogenic COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 796030 MVWYCYVTBJBMGI-QHCPKHFHSA-N 447.487 4.426 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN[C@@H]3CCCC[C@@H]3Cc3ccco3)C(=O)O[C@@H]1C2 4028604 GXZYBCLGOGIELF-GKQWLSPTSA-N 427.585 4.498 30 40 IIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 13573081 YNWKQTCSFLSTON-JOCHJYFZSA-N 426.476 4.111 30 40 IIEB C=CCn1c(SCC(=O)N(CC)C2CCCCC2)nnc1[C@H]1COc2ccccc2O1 14247857 VBPMMJRPIWWNNP-HXUWFJFHSA-N 442.585 4.250 30 40 IIEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O 17778358 QAXJLMFCGGLIBO-CJUWJIDESA-N 437.565 4.443 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1OC 20192150 ITFFSINLGAQSMU-OAQYLSRUSA-N 442.943 4.269 30 40 IIEB CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1 59514560 ACUYCWCZGJAMBA-MUFRIFMGSA-N 430.516 4.010 30 40 IIEB C[C@H](NC(=O)CO/N=C1/CCCOc2ccc(Br)cc21)c1ccc(F)cc1 97207257 HNJUHQLPMLMVEE-ZBIUUBHZSA-N 435.293 4.359 30 40 IIEB CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1 100098841 RJWZDEAXBARCFB-OGPLKVJOSA-N 442.541 4.240 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N2CCc3ccccc32)S1(=O)=O 219187181 KNZSPMYLAUDIAA-UHFFFAOYSA-N 442.540 4.371 30 40 IIEB Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c(C)c1 881238 NMWLHGFMXJEAMU-UHFFFAOYSA-N 433.533 4.204 30 40 IIEB C=CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 4183293 MPUAQCLMCBZOCW-JOCHJYFZSA-N 427.566 4.204 30 40 IIEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)c3ccccc3F)c2)C1 6298978 JFOHNCMSLAAMTG-QZTJIDSGSA-N 443.544 4.053 30 40 IIEB C=CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)c2ccccc2OC)c2ccccc21 10157831 MDUAHHJPCVFFFB-SANMLTNESA-N 426.472 4.258 30 40 IIEB CC(C)c1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C2CC2)nc2ccccc2c1=O 13133916 WGQPLNLJHSSNEG-RUZDIDTESA-N 446.576 4.410 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)sc2c1CCC2 14129403 DMUBVRCERJQUSY-UHFFFAOYSA-N 445.570 4.442 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(F)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 18063783 MLRZDCVDVXNSTQ-UHFFFAOYSA-N 448.477 4.294 30 40 IIEB COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)c1 18198822 ITPCSFGEFYGZIN-OAQYLSRUSA-N 449.536 4.005 30 40 IIEB C=CCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015406 PAXRTGFYYBGQAG-FTJBHMTQSA-N 446.591 4.328 30 40 IIEB CCOc1cc(/C=C2/NC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccccc1C#N 33304995 OCWMHDXCXNVSQM-VCHYOVAHSA-N 441.940 4.267 30 40 IIEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccncc1 40161284 VWSHSNNXEZKMML-XKZIYDEJSA-N 445.888 4.280 30 40 IIEB O=C(O)c1cccc(/N=C/c2cc(Br)cc(I)c2O)c1 90548757 AKXFVKSDSBMLSU-REZTVBANSA-N 446.038 4.208 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccco1 102520130 LPSQKSXEDHBWIN-SELCWUDQSA-N 446.290 4.295 30 40 IIEB COc1ccc(/C=C/C(=O)c2cccs2)cc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104094140 ZVFFNNSUFXLUOW-YSOBTRATSA-N 446.572 4.434 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(c3ccc(Cl)cc3)S2(=O)=O)cc1 225950508 LHFCESNERNANBF-OAQYLSRUSA-N 434.945 4.232 30 40 IIEB O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1CCCCCC1 672050 IEIAPWUXOWYOCM-KGENOOAVSA-N 437.359 4.470 30 40 IIEB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 2264312 BREWOXVWHZBIGU-LQKURTRISA-N 438.491 4.005 30 40 IIEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O 3470636 NJXDKQLLNFKJCB-CYBMUJFWSA-N 431.558 4.369 30 40 IIEB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(C#N)cc3)C2)cc1 4237194 QCXSSDYIBGRNSE-GHTZIAJQSA-N 441.556 4.368 30 40 IIEB biogenic,in-vitro CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1 12558361 NPIDRIGSUYYTJL-LKUDQCMESA-N 435.355 4.100 30 40 IIEB O=C(/C=C/c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 13059531 JCQWBQPVDKJNGV-CCEZHUSRSA-N 448.548 4.138 30 40 IIEB CCOCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)S/C1=N\c1ccccc1 18030437 IJZDQXBDYPKIBO-KEOPVFRESA-N 437.565 4.164 30 40 IIEB C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)Nc1sccc1C#N 24983113 USNCPGSLFQQVGA-IERDGZPVSA-N 444.516 4.498 30 40 IIEB CCOc1ccc([C@@H](C)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 30586912 UEORKTIQDNGVAJ-MRXNPFEDSA-N 434.496 4.299 30 40 IIEB C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OCC 35179261 LBQFXFJLAXNXNX-BOPFTXTBSA-N 438.867 4.255 30 40 IIEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccccc1SCC(=O)N1CCCC1 40051049 SCCQIXVBSFNNIW-UHFFFAOYSA-N 441.556 4.448 30 40 IIEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccs1 100430604 LGSSAOIYXVRMEI-VAWYXSNFSA-N 436.518 4.301 30 40 IIEB CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OC)c(OC)c1 101284483 HAYVHOBUKABABV-NRFANRHFSA-N 428.533 4.488 30 40 IIEB biogenic COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccc(Cl)cc1 104528431 AFGPYKCLQZWDNI-KKLARTMYSA-N 436.895 4.069 30 40 IIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(N(C)C)c(Br)c3)C2=O)s1 110217813 XIEHTYXFCMBEQF-VKMYQXRXSA-N 437.388 4.347 30 40 IIEB N#Cc1c(N)nc(SCC(=O)Nc2cccc3ncccc23)c(C#N)c1-c1ccsc1 215676928 KPCSJNRHQWMXGX-UHFFFAOYSA-N 442.529 4.415 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3c(CC)cccc23)C1=O 409138172 ZGKYBBJUGLQRFO-RHTHQAGFSA-N 449.576 4.274 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(OC)c1 1531283277 SOMGTXBJSXTZTK-WSDLNYQXSA-N 430.302 4.098 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1C 8668187 KVPTWPJORRMWFU-UHFFFAOYSA-N 441.487 4.030 30 40 IIEB Oc1c(Br)cc(/C=N\N=C(/S)Nc2ccccc2)c(O)c1Br 8798175 ZVUZTONBCNIEEU-IDUWFGFVSA-N 445.136 4.355 30 40 IIEB O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(F)cc2)N1c1ccccc1 8834198 ABKLYEMJYFSMMI-KFGJJWJMSA-N 426.494 4.392 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)cc1 8917743 NHJNDJDLRMWVFH-XKZIYDEJSA-N 430.412 4.317 30 40 IIEB biogenic CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 9380314 JLCDKIYWKZEKPV-QFIPXVFZSA-N 439.508 4.017 30 40 IIEB C=CCNC(=S)N/N=C/c1ccc(OCCCOc2ccc(C)c(C)c2)c(OC)c1 9434866 XSPBNROXZZOLTE-PCLIKHOPSA-N 427.570 4.144 30 40 IIEB CCOc1cc(/C=C/C(=O)c2cc(C)ccc2OC(F)F)ccc1OCC(=O)N(C)C 12977471 ZLOSQBURGNYZGG-VQHVLOKHSA-N 433.451 4.358 30 40 IIEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@H](c1cccs1)N1CCC(C)CC1 13000667 TUPYTLNFCXRNFP-FXAWDEMLSA-N 449.580 4.357 30 40 IIEB Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1 13572163 SYEGFPVRWJRQEY-NRFANRHFSA-N 428.448 4.136 30 40 IIEB CCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198440 WCGVWUSCSVQCBL-MZNJEOGPSA-N 446.507 4.110 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1 20150060 FIQWSNLXYDPBNO-LJQANCHMSA-N 427.570 4.070 30 40 IIEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1 59566461 JDTHAVACODIIKC-MQHZAWOVSA-N 430.464 4.068 30 40 IIEB CCCCCCCCn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 100527610 NUBTZBFUQANURW-YSMPRRRNSA-N 444.967 4.273 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 408728764 TUVNQMWLMWXQFY-CPPWRTKFSA-N 425.828 4.039 30 40 IIEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 408886432 HIBUSFMHJNCCDJ-FOKLQQMPSA-N 426.816 4.317 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCC(=O)OC 409014433 PSPICSVOOJDNNA-CRRKTRLDSA-N 433.526 4.200 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1OC 604405834 WHNYOFYDALXAKL-AIRTYWKNSA-N 444.439 4.467 30 40 IIEB biogenic C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc1 2404311 VHFLORBVFKGVIS-GZTJUZNOSA-N 430.938 4.451 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCC3 3267044 GJXYGXCXZWFZHH-UHFFFAOYSA-N 441.578 4.262 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)cc2)c(OC)c1 8969937 RSVPJFQZWWSTAV-FPTDNZKUSA-N 436.899 4.364 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(F)cc1 9601462 WLXURTLTBODEBO-NWIBBQCFSA-N 427.501 4.371 30 40 IIEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(c3ccc5c(c3)OCCO5)CO4)C2=O)c1 13736331 IFJMDGUPBRUXMJ-MSXFZWOLSA-N 443.455 4.439 30 40 IIEB O=C(Nc1ccccc1)Oc1ccc(/C=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 17062358 KMXDVRWIDLMBHL-KGENOOAVSA-N 425.422 4.014 30 40 IIEB COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccccc4)c(N)c23)cc1OC 19927705 KRXAYSIFXQVTFU-UHFFFAOYSA-N 445.504 4.269 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)CC2)cc1 23438161 CKTSNAXIYBBTRA-UHFFFAOYSA-N 429.495 4.234 30 40 IIEB Cc1cccc(Oc2ccccc2NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)c1 32731328 DFJFKTVYQMDHNA-UHFFFAOYSA-N 435.505 4.232 30 40 IIEB CCN(CCC#N)c1ccc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)c(C)c1 96892227 DZVFFXVGUDOHNR-HAVVHWLPSA-N 442.519 4.206 30 40 IIEB COC(=O)c1ccc(/C=C2/S/C(=N\c3ccccc3F)N(C[C@@H]3CCCO3)C2=O)cc1 97840710 QLWPIYVCLMDQTB-VRGZRQLKSA-N 440.496 4.395 30 40 IIEB COc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C(=O)N2C)cc1 100260709 GECRZZWGEIRPNV-LVVZJAEZSA-N 432.885 4.046 30 40 IIEB O=C(c1cccc(N2C(=O)CCC2=O)c1)N1CCCS/C1=N\c1ccccc1Cl 100893455 SFDJYFFBUVQABD-LNVKXUELSA-N 427.913 4.260 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100974544 JCBYBHJPDMMUSS-FTGJVFTCSA-N 442.946 4.388 30 40 IIEB C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225092223 XKHMYYIQVMXSBF-UHFFFAOYSA-N 438.889 4.115 30 40 IIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccccc1C 409006974 LYMCWBOIGWGFJR-OYKKKHCWSA-N 434.452 4.375 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N\c1ccc(C(=O)O)cc1 409059227 VOTDWIVHNSQZOA-JSDDMWTDSA-N 447.310 4.477 30 40 IIEB O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)N2 409066867 MVKQHQLQUDKKQL-UHFFFAOYSA-N 449.528 4.155 30 40 IIEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2703609 LLKGVCMQGNNHGK-LJQANCHMSA-N 431.473 4.268 30 40 IIEB N#Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 3273829 CTARRBGRUOWXHE-UHFFFAOYSA-N 440.550 4.075 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)o1 4763576 IGEFJQVZRHRHQP-MCVWCKRISA-N 441.524 4.077 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)o1 8845844 LTEONIDLDAZDQN-OYHNWAKOSA-N 430.460 4.085 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 9356911 CGADVZJJRVMLSY-HNAYVOBHSA-N 442.855 4.006 30 40 IIEB O=C(C[C@H]1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O)NCc1ccccc1 9850738 PWSRUNPHMRUUKH-OAHLLOKOSA-N 441.862 4.284 30 40 IIEB Cn1/c(=N\N=C\c2cc(Br)cc(Br)c2O)sc2ccccc21 13283308 NDCGPHQZVGGXIY-OSJOWCBESA-N 441.148 4.405 30 40 IIEB COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1COc1ccc(NC(C)=O)cc1 13756307 GADIEFYFNOCYGU-AFUMVMLFSA-N 433.464 4.377 30 40 IIEB CCCN1C/C(=C/c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1 16408136 UEVDRQYVQBOZRP-AYRZQKSOSA-N 437.536 4.483 30 40 IIEB C=CCN1CCN(C(=O)c2ccccc2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O 19015666 YHFWKLKPJLOTPT-DEOSSOPVSA-N 425.532 4.078 30 40 IIEB COc1cc([C@@H]2NC(SC)=NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 33538648 QQKGAZOGGXLBLM-NRFANRHFSA-N 441.509 4.409 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)c(C)c1 100822363 MWMLLBVCAVJAIA-QLYXXIJNSA-N 432.501 4.379 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)cc1 101287743 DFVIGPKBVAQXIP-MOBKVPTQSA-N 430.460 4.170 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1 102653211 PADMGSHDVBSMCQ-QPAAHAPSSA-N 436.464 4.232 30 40 IIEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1 110458038 QVFCLDQIDJHVJG-NHDPSOOVSA-N 440.440 4.029 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408843186 QTCMVGWPRMGREA-QFIPXVFZSA-N 431.488 4.392 30 40 IIEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OCC 409006834 MDLXCMYGYUCSQN-UVTDQMKNSA-N 426.357 4.081 30 40 IIEB C=CCOc1c(I)cc(/C=C2\C(=O)Nc3ccccc32)cc1OC 409109942 OIZMDSCNVBRMDW-ZROIWOOFSA-N 433.245 4.357 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C1=O 409145038 PCFIHCABDSPVFT-JCMHNJIXSA-N 432.501 4.398 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1OC 9186637 YSDBYMKCEAIKFZ-QFIPXVFZSA-N 448.450 4.016 30 40 IIEB COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(-c5ccccn5)c4ncn3n2)cc1 9344334 FEWTWPANJLKRRT-MWLSYYOVSA-N 441.495 4.029 30 40 IIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccccn1 9442660 DTBOMWRKHLHROF-LPYMAVHISA-N 445.888 4.280 30 40 IIEB CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 9699216 VBSALCCWOLTBSX-QGZVFWFLSA-N 447.564 4.272 30 40 IIEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1ccccc1I 10002806 LLAVXKAZBSDHBM-PORMKJMCSA-N 437.233 4.032 30 40 IIEB COc1ccc([C@@H]2C(C)=Nc3ccccc3N/C2=N\C(=O)CN2CCCCC2)cc1OC 14608053 UJAKASRVCDKOOO-DEOSSOPVSA-N 434.540 4.417 30 40 IIEB C=CCn1c(C)cc(-c2csc(NC(=O)c3ccccc3NS(C)(=O)=O)n2)c1C 24716029 ZLBRIZHOLKBSEW-UHFFFAOYSA-N 430.555 4.038 30 40 IIEB N#CC1(CCc2ccc(Br)cc2)CCN(S(=O)(=O)c2ccccc2)CC1 34936183 RNZQODDNYUJCNW-UHFFFAOYSA-N 433.371 4.376 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCc2ccccc2)cc1OC 102801715 JHXGSQPXEZCNIZ-SBXHHDGASA-N 443.499 4.368 30 40 IIEB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1C 226085224 PJJNGBLKGGNOLI-UHFFFAOYSA-N 449.532 4.188 30 40 IIEB COc1c(OC(C)=O)ccc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c1[N+](=O)[O-] 408720784 DDBGWJBLFKDWFE-YVLHZVERSA-N 441.465 4.037 30 40 IIEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1 409373057 QDTHCKIESOTEAC-UFFVCSGVSA-N 426.767 4.499 30 40 IIEB C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409403427 LTPPIDAAYRHFNQ-OAHLLOKOSA-N 447.878 4.451 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)c(OC)c1OC 8917957 PIJYCBBQJHTRSN-ODLFYWEKSA-N 442.464 4.049 30 40 IIEB biogenic C/C(=N/N=C1/S[C@@H](CC(=O)O)C(=O)N1c1ccccc1)c1ccc(Br)cc1 9189453 UMKNCYBTCPJJBC-AFDXKWORSA-N 446.326 4.152 30 40 IIEB C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2ccccc21 9644544 MJCMKVZCQXDVKK-UHFFFAOYSA-N 427.327 4.285 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2Cl)cc1OC 10059654 UDLRUZBCUFEJFG-RCDICMHDSA-N 436.899 4.364 30 40 IIEB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)Nc1ccc(C#N)c(Cl)c1 13027328 ORPOQRHKJKVJFS-HNNXBMFYSA-N 431.945 4.336 30 40 IIEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n1 20056000 WZHFQNWHTRUHIO-GOSISDBHSA-N 446.561 4.122 30 40 IIEB COCCCN(C(=O)c1ccc(C#N)cc1)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 79061351 AWKPQOZMSUTTHN-UHFFFAOYSA-N 438.487 4.366 30 40 IIEB CCOc1ccc2c(c1)C=C(/C(O)=N/S(=O)(=O)c1ccc(Br)s1)CO2 84810947 MQCJXPCIPNZHOQ-UHFFFAOYSA-N 444.328 4.031 30 40 IIEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(-c3nn4c(C(F)(F)F)nnc4s3)cc2)c1 95471416 AIBBAHYVMYSVKG-ODCIPOBUSA-N 434.359 4.236 30 40 IIEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1 107920035 LNZWBOOXJYJIGN-LSFURLLWSA-N 426.325 4.089 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1 408720060 WULLLSFBKBPSBL-PVWJOZRXSA-N 442.515 4.195 30 40 IIEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)c1 409328827 BIFZYOBINNQJNF-VCHYOVAHSA-N 430.432 4.205 30 40 IIEB C[C@H](NC(=O)c1ccc(C(=O)N[C@H](C)c2cccc(C#N)c2)s1)c1cccc(C#N)c1 610366693 RHRNMKIDQQVSAQ-IYBDPMFKSA-N 428.517 4.473 30 40 IIEB Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 845105 AYPJMSUZCBUNPD-NSHDSACASA-N 435.937 4.476 30 40 IIEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 8996564 NSRRNBHJZVVFGR-SELCWUDQSA-N 437.298 4.116 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)cc(OC)c2)cc1 12409775 FVCJBYZLNLYHJF-PEBXRYMYSA-N 448.479 4.075 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Cl)c1 19938577 RCZMGCBXARHNGK-HXUWFJFHSA-N 430.907 4.399 30 40 IIEB COc1ccc(CN/N=C/c2cc(Br)c(O)c(Br)c2)cc1OC 20195704 LMUKULAUAWGOBO-AWQFTUOYSA-N 444.123 4.058 30 40 IIEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCC[C@@H](C)C3)C2=O)cc(OC)c1OC 20624495 PRHVTGINQACFIQ-RKQRPNFGSA-N 439.508 4.266 30 40 IIEB biogenic N#Cc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 24762298 SXFSMVQVQUKVCR-QGZVFWFLSA-N 437.908 4.090 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1F 26458970 OSLWNDRDCGNUIH-HXUWFJFHSA-N 425.387 4.345 30 40 IIEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1 32867230 XFNIRLZEUODONS-UHFFFAOYSA-N 448.519 4.027 30 40 IIEB C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1ccccc1 35682622 KUTZLGKEGPMEMQ-UHFFFAOYSA-N 429.343 4.394 30 40 IIEB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3cccc(C#N)c3)s2)cc1 40133324 BJRIETMFYJVZQJ-UHFFFAOYSA-N 425.535 4.040 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 102368892 KJUSMCRYSDVVEH-AYWGPLOBSA-N 444.487 4.196 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)ccc2O1 102771216 RQUDILXSBYUZPA-VAGBDARLSA-N 440.499 4.069 30 40 IIEB COC(=O)[C@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@H]4CC[C@@]12C 253500777 LISLGICORSJAKO-IBPBRUISSA-N 442.552 4.291 30 40 IIEB biogenic,in-vitro C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1cccc(F)c1 409087555 BPPVWZLVJFQUQV-UDWIEESQSA-N 440.496 4.248 30 40 IIEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCC(=O)O 409098749 JRUYLBPLENOSCQ-QPJQQBGISA-N 447.753 4.185 30 40 IIEB O=C(Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O)c1ccc2c(c1)OCO2 1892370 OHOSIWVNYSFAMR-NKVSQWTQSA-N 431.356 4.159 30 40 IIEB C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O)c1ccccc1 4180955 XTQPHPRMHVFLNP-IMQYADFFSA-N 435.336 4.307 30 40 IIEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)c1OC 9423241 SQCQCKAEQNSLIS-JJFYIABZSA-N 430.460 4.067 30 40 IIEB CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1 12418433 QCCYVHRVFNTUMT-UHFFFAOYSA-N 430.508 4.273 30 40 IIEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1ccccc1Cl 12421156 QLWUTOIHSKBKJC-UHFFFAOYSA-N 442.928 4.263 30 40 IIEB CN(Cc1ccc(Br)cc1)C(=O)CSc1nc2ccccc2n1CCC#N 12602503 WCCZPFIQVKZKPU-UHFFFAOYSA-N 443.370 4.463 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 18195439 KOBXNYIHHBLDMQ-IBGZPJMESA-N 430.464 4.274 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 20059120 KSJOPNKLNOCBBQ-BSEYFRJRSA-N 447.535 4.260 30 40 IIEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCC(=O)OC(C)C)c3C)C1=O)cn2C 28182722 WSVXGVBBSHQSRT-YVNNLAQVSA-N 435.476 4.442 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 102490246 OIGUVAWKYWJRCC-LFVOPCPISA-N 444.325 4.216 30 40 IIEB C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225083621 SMLBCQPDKNPVPX-UHFFFAOYSA-N 425.304 4.355 30 40 IIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2c(OCC)ccc3ccccc23)C1=O 409087699 ZJNVMBBSYXFREO-AQTBWJFISA-N 425.506 4.196 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C#N)c3ccc(F)cc3)c2)c1 592539456 SUOOSJUPCDCSFR-OAQYLSRUSA-N 437.496 4.238 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OCCC)cc3)ccc21 9167215 UKZHQFHKBGKLHI-UHFFFAOYSA-N 444.553 4.214 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 9576402 GPZPDOQOBKLVCL-MTJSOVHGSA-N 426.421 4.218 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CCCCC1 9588847 MSTXIXOGRYHECD-HNNXBMFYSA-N 428.558 4.402 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 16807854 BOGOXQSODLTOND-UHFFFAOYSA-N 444.358 4.410 30 40 IIEB N#CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 20233721 JGNVRAUMRJEGTJ-UHFFFAOYSA-N 439.924 4.240 30 40 IIEB CC(C)(C)c1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 35311945 XQMFHVDKHFERLH-UHFFFAOYSA-N 430.508 4.365 30 40 IIEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CC(C)C)cc1 96793810 XGDNCXSZWLSTTC-FOFUNRBPSA-N 429.517 4.451 30 40 IIEB Oc1ccc(Br)cc1/C=N\CC/N=C/c1cc(Br)ccc1O 100082062 DBVLIZGESZLWBW-KFSYKRRRSA-N 426.108 4.161 30 40 IIEB COCCCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c(OC)c2)C2=C1CCCC2=O 408899387 UEGCKQQMBUULBA-UHFFFAOYSA-N 425.525 4.154 30 40 IIEB O=C(/C=C/c1ccccc1)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406806 CRDQYFMBJBXBJX-FDZUMFOQSA-N 446.890 4.100 30 40 IIEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(Br)cc1 3455114 MVKRLBAFRAKANM-UHFFFAOYSA-N 443.370 4.302 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccccc1 5847796 RAVWGTMMHGUMOM-PSYZWBJOSA-N 429.501 4.270 30 40 IIEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(Cl)cc1 8711615 WOOQKOODHIVYLQ-BLIPUPTRSA-N 443.956 4.479 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 9109891 SLDOMHPCPQLDAS-CYBMUJFWSA-N 433.898 4.289 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC 12412836 JSCUHTQHVLVMSW-YBEGLDIGSA-N 426.856 4.418 30 40 IIEB C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)cc2C1=O 12816686 PLNVLEZNUIQPCV-UHFFFAOYSA-N 425.416 4.123 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19015704 HGVPXTYBFFOBKS-CUBQBAPOSA-N 443.591 4.392 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2OC(F)(F)F)nnc1-c1cccnc1 20171431 PDRKVPBOZADOTH-UHFFFAOYSA-N 435.431 4.156 30 40 IIEB Cc1cccc(NC(=S)N2CCCN(c3nc4cc5c(cc4cc3C#N)OCO5)CC2)c1 35311333 XBOSQUSWVAIALX-UHFFFAOYSA-N 445.548 4.053 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1 36006988 LVYPCTVLNOYBDH-SVMVAKDDSA-N 434.565 4.459 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([C@H](C)CC)cc3)C2=O)cc1OC 41077966 FYWPAABCPWNBEZ-ZGPWBKFBSA-N 434.492 4.440 30 40 IIEB N#CCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)Cc1ccccn1 72308637 XYSGYGAMTDYHJI-LJQANCHMSA-N 435.578 4.298 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3F)ccc2O1 102546816 UEDLFYMNXOQNKC-QJGVGSKSSA-N 436.464 4.232 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1 409062267 QYEQVSVMMUSALZ-RMMZIZBISA-N 447.310 4.477 30 40 IIEB O=S(=O)(N/N=C/c1ccc(OCc2ccccc2)c(Br)c1)c1ccccc1 657896 AFTICNKFKASUGH-HYARGMPZSA-N 445.338 4.341 30 40 IIEB COc1cccc(C(=O)OCCNc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)c1 9042136 SESIXSUVGDOZKY-UHFFFAOYSA-N 434.521 4.323 30 40 IIEB O=S(=O)(c1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1)N1CCOCC1 12376561 YSMRBFLLXOIHJI-XIEYBQDHSA-N 436.533 4.037 30 40 IIEB C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 13141875 BEBSZTDUBOPKEO-OAHLLOKOSA-N 439.606 4.177 30 40 IIEB CCOc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 16754321 VZMMYRNDVGYOPQ-INIZCTEOSA-N 437.443 4.352 30 40 IIEB COc1ccc(-c2nc(SCC(=O)C34CC5CC(CC(C5)C3)C4)[nH]c(=O)c2C#N)cc1 32882974 TYAILEHLGIIVAK-UHFFFAOYSA-N 435.549 4.195 30 40 IIEB COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2c1 44166828 WMFACRLOQKKCDZ-UHFFFAOYSA-N 434.927 4.301 30 40 IIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 102170204 FQLLOQKPSRXSDI-JBCNATCCSA-N 442.581 4.156 30 40 IIEB CN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)CC(=O)Nc1ccccc1C(F)(F)F 103087513 LWLMPZIWHMEBTH-FYJGNVAPSA-N 445.485 4.456 30 40 IIEB CC(=O)c1cc(O)ccc1[C@@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 108169574 XPQGGFWNVOJILS-OAQYLSRUSA-N 426.509 4.454 30 40 IIEB COc1cc(/C=N\c2ccc(I)c(C)c2)ccc1O[C@H](C)C(=O)O 409010713 DEHPLMILXBQOGB-SVKBEJCWSA-N 439.249 4.211 30 40 IIEB COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCC#N 409033032 KEZOTOMWXNPQRR-YRNVUSSQSA-N 437.324 4.099 30 40 IIEB C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc(OC)c1OC 409341521 BLGBYJKYNITLKC-WJDWOHSUSA-N 446.575 4.040 30 40 IIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(C)(C)C 409354326 CFWFFQUCHRJXOC-UHFFFAOYSA-N 429.904 4.461 30 40 IIEB Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccccc2)NC2CC(C)(C)NC(C)(C)C2)n1 8776570 MZEFUXSXLUZGSM-UHFFFAOYSA-N 439.633 4.157 30 40 IIEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 11868734 YREKDVZOEQSQTJ-ZDLGFXPLSA-N 427.453 4.169 30 40 IIEB biogenic C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)c2C#N)C1 12484210 OIPGPPUYVHBSCW-LLVKDONJSA-N 434.550 4.295 30 40 IIEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@H](O)CN1CCOCC1 19830859 HXLYOZQOJUTWTR-GOSISDBHSA-N 437.590 4.134 30 40 IIEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC 59484733 CUIIHXBQBKKSSF-YDZHTSKRSA-N 444.329 4.405 30 40 IIEB CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@@H]1O 101686431 HVUMOYIDDBPOLL-SGKWCMOWSA-N 430.626 4.273 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 102489279 PDCROGCURBDSNZ-AYWGPLOBSA-N 436.552 4.239 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102649179 XUWBPXUYONHXKB-NHFXJNLRSA-N 449.850 4.265 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccccc1C#N)CC2 12978554 MOFLYKIPPODAMM-SANMLTNESA-N 427.504 4.162 30 40 IIEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 15982170 IYBQCRKAFJFPMT-UHFFFAOYSA-N 427.456 4.484 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(C)s2)cc1OC 18200519 HFNCOBYXLHFOAT-RNODOKPDSA-N 437.521 4.461 30 40 IIEB COc1ccc(-c2nc(CN3CCN(c4nc5c(cc4C#N)CCCC5)CC3)cs2)cc1 95348645 VLSHMGBHADLNLA-UHFFFAOYSA-N 445.592 4.286 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)SC1=S 408807249 COCQNJJDOKOKDI-ZDLGFXPLSA-N 429.523 4.398 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1O 409080172 MHSYYULVKCIQCY-GQIRNIBDSA-N 438.483 4.017 30 40 IIEB CCOC(=O)COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cn1 409092428 XYXXNIDNQVCYDW-LIMNOBDPSA-N 446.223 4.251 30 40 IIEB Cn1cc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c2ccccc21 585295411 YMRIUKIRSLGTAL-KRWDZBQOSA-N 428.565 5.025 30 40 IIEB C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1673315463 HTRMWWZIYBYMLU-MVVXRAEJSA-N 444.322 4.321 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 9186479 OTHPRVGTQFYIBQ-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C(=O)O)cc2)cc1 9361059 UXDHNBUDOVXZFF-MRJHHRETSA-N 429.428 4.020 30 40 IIEB CC(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 9425683 KOTCFSFDFVNXBF-LVWGJNHUSA-N 427.420 4.016 30 40 IIEB CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 9477219 OZNVIUZDHPTPKY-WSVATBPTSA-N 445.265 4.493 30 40 IIEB COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC 12467722 PWBFJEQCGAJBMN-MTDXEUNCSA-N 443.547 4.434 30 40 IIEB O=C1C[C@H](c2c(F)cccc2Cl)[C@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21 13598825 ADLQZXHMGGBTEF-YDFBLROQSA-N 438.890 4.067 30 40 IIEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2cccs2)c1 17098691 VUSUCAZLMHWOLQ-LPYMAVHISA-N 433.942 4.356 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069962 PCEBJUBIXOFVSH-YDJIHCHBSA-N 449.304 4.466 30 40 IIEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 101503826 RORNBABCNDBEGQ-MOBKVPTQSA-N 430.435 4.410 30 40 IIEB Fc1ccc(-c2cs/c(=N/C[C@@H]3CCCO3)n2/N=C/c2ccc3c(c2)OCCO3)cc1 105758707 SKRITMCMOMSUJB-OWUMBMCCSA-N 439.512 4.089 30 40 IIEB COc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1cccc2ccccc12 409081898 OSXKTLUMVHTIAE-FOKLQQMPSA-N 444.354 4.357 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC 409314218 QMJACVKIHLODPQ-UHFFFAOYSA-N 443.345 4.068 30 40 IIEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 714657 KXOBANMOYCHJPB-NRFANRHFSA-N 447.535 4.071 30 40 IIEB CNC(=S)N/N=C/c1ccc(OCCCOc2ccc(C(C)(C)C)cc2)c(OC)c1 4545201 BZUAXUCGWYZHPU-PCLIKHOPSA-N 429.586 4.268 30 40 IIEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc2cccc(OC)c2o1 9306110 WSSGFLZROVYJCA-UHFFFAOYSA-N 434.521 4.294 30 40 IIEB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1 14686268 RTSMATBGRZFAIC-UHFFFAOYSA-N 425.897 4.289 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl 16733194 BHNQTNACKWDNCD-HXUWFJFHSA-N 446.906 4.018 30 40 IIEB C=CCn1c(SCc2csc(N(CC)C(C)=O)n2)nnc1-c1ccccc1OC 23945595 WSXLJSQGCIEFON-UHFFFAOYSA-N 429.571 4.261 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)S/C(=C/c4cccs4)C3=O)c2C#N)C1 33527780 VPLIKFVVQHHHFH-AXLKIAQESA-N 443.575 4.481 30 40 IIEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 33751951 QXGFGKWEHUDARE-ZVBGSRNCSA-N 427.313 4.299 30 40 IIEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1)c1ccco1 96336102 OCAXLZUOGBYOGG-CQSZACIVSA-N 431.267 4.282 30 40 IIEB O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102616048 RBYRNYOYUHYJMV-YDJIHCHBSA-N 445.387 4.129 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 409312161 DLJHNAQYFAKUOB-LBPRGKRZSA-N 428.286 4.283 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N 409312265 FGUFJQTWPCZEOC-UHFFFAOYSA-N 439.313 4.286 30 40 IIEB COc1ccc2[nH]c(CN3CCC(c4csc(Nc5ccc(C#N)nc5)n4)CC3)cc2c1 585295300 TZYDYSFYZKWAKQ-UHFFFAOYSA-N 444.564 5.023 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc([C@@H](C)CC)cc3)nnc12 3294694 MKCCDEAFCKNQQE-INIZCTEOSA-N 447.564 4.475 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(O)c2)cc1 8837687 KPTUADPDTGZBHL-HSZRJFAPSA-N 444.487 4.353 30 40 IIEB COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 9262974 LGVFZNPAUPYVNH-PGWMRIASSA-N 438.505 4.207 30 40 IIEB CC(=O)N1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C#N)C1 12378163 ORWDGRUKMMAZKX-UHFFFAOYSA-N 443.484 4.036 30 40 IIEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 13655087 DVRBQZFZKIHNJG-JJFYIABZSA-N 436.441 4.108 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cc(C)n(C[C@H](c3ccccc3)N(C)C)c2C)cc1 33377921 CKBZLYCBSLDIOK-HSZRJFAPSA-N 439.581 4.410 30 40 IIEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CO/N=C/c2ccccc2OC)cc1 40159318 UHIMUUZIKPIJGJ-VNSNFZHPSA-N 443.503 4.432 30 40 IIEB C#CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(Br)ccc21 100875279 AFAXNNOJPZTXJP-UZYVYHOESA-N 428.336 4.449 30 40 IIEB N#CC1(C#N)[C@@H](c2ccc(Br)cc2)O[C@]23CCCCC[C@@H]2[C@]1(C#N)C(=N)O3 102719478 BHVNHOIIUNPGEL-SMOSDQRPSA-N 425.286 4.348 30 40 IIEB Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@H]2C)c1 105374976 PRAKNMCMUCYNKL-YZEDZELWSA-N 438.612 4.031 30 40 IIEB biogenic O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 408918496 LEAYBPKAWIRHFP-JKNIEJROSA-N 439.490 4.216 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1 409327544 KSIIYWKYDSFCQS-KRWDZBQOSA-N 449.580 4.248 30 40 IIEB O=C(ON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1cccc(Cl)c1 1383940 GOYBXSVMHRLAGF-UJKMTWAASA-N 429.859 4.304 30 40 IIEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 2636356 GYMRFSSDIKLAGA-NRFANRHFSA-N 425.583 4.201 30 40 IIEB COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)ccc1OCC#N 3284348 HJKRQRNXPJPNEO-XVNBXDOJSA-N 435.263 4.099 30 40 IIEB O=C(/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2cccnc2)o1)c1ccccc1 13764401 MDYSCBTUDBSNCG-QQTULTPQSA-N 446.448 4.440 30 40 IIEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)NCCc1ccccc1 13842053 IPVGDCBQRGZQSI-UHFFFAOYSA-N 442.972 4.148 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)c(OC)c1 18198820 JESFAYUCUBODLN-NRFANRHFSA-N 449.536 4.005 30 40 IIEB COc1cc([C@H]2C3=C(CCCC3=O)Oc3c2c(C)nn3Cc2ccccc2)cc(OC)c1O 20085980 MEWIEYJZJKSWJA-HSZRJFAPSA-N 446.503 4.494 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1 20311064 WVMRGEJRFLNKHD-HAVVHWLPSA-N 449.576 4.376 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 22399258 LKXPPMLSXLLVJN-UHFFFAOYSA-N 446.525 4.286 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)ccc2O1 102640239 GJDDXZCCCHVVJH-JVZIKCOHSA-N 433.435 4.364 30 40 IIEB O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102801247 DYLNADAKNRJIIG-IBOXJLQUSA-N 441.852 4.331 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1 9272516 ZHCRISHGDRFXRQ-OXJNMPFZSA-N 427.884 4.106 30 40 IIEB Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C 9980569 BMOGKYWMWKOTBQ-UHFFFAOYSA-N 427.555 4.316 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccc(Cl)cc1 13344703 NKEXMPQAEIAKQL-UHFFFAOYSA-N 428.901 4.214 30 40 IIEB O=C(Cc1ccccc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 13897920 MQVKEAIXDUFCIP-KRWDZBQOSA-N 448.338 4.387 30 40 IIEB CC(=O)c1ccc(N2N=C(C)/C(=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1 16249435 CTVKDALECRWCES-UDWIEESQSA-N 449.470 4.382 30 40 IIEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 18210552 WFZJDTQWEQDHNX-XMMPIXPASA-N 448.563 4.111 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015635 FSDMEUAKLBORKC-HSZRJFAPSA-N 443.522 4.217 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCC(C)CC2)C1=O 20611507 CUEJDLGYXZXMPX-FMCGGJTJSA-N 439.508 4.266 30 40 IIEB biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C 24080647 ADHCSPCOERLYDU-HSZRJFAPSA-N 436.552 4.232 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)C1(c2cccc(Cl)c2)CC1 40059813 COTOXLCNFYQWKC-UHFFFAOYSA-N 445.972 4.261 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 102857643 OPTQMXJIXRFEFK-MOBKVPTQSA-N 436.483 4.335 30 40 IIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1Cl 104700289 NHDOQXVVMJDEHU-SDQRZJLWSA-N 436.895 4.069 30 40 IIEB C=CCOc1ccc(N(CC=C)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1 224887472 RGALMCBWHHVKTF-UHFFFAOYSA-N 438.343 4.404 30 40 IIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccc(C)cc1 409011966 PLNIVZRHSOPOTO-DHRITJCHSA-N 449.467 4.160 30 40 IIEB CCN(CC)CC(C)(C)CN1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1 585294745 IZHWFABZJMFPSN-UHFFFAOYSA-N 426.634 4.701 30 40 IIEB O=C1C(Br)=CC(=Nc2ccc(O)cc2Br)C=C1Br 4416655 QFKYGRIMZCZPDK-UHFFFAOYSA-N 435.897 4.368 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1cc2ccccc2o1 8985679 WIOUGFWOTAZVNC-QFIPXVFZSA-N 445.450 4.437 30 40 IIEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCc1ccc(CN2CCC(C)CC2)cc1 12938190 AXOSHUVQKKEYJS-NRFANRHFSA-N 443.551 4.254 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1 102708100 ASPMIFPNVORWIU-HOGKFDNTSA-N 430.460 4.115 30 40 IIEB CCCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O 409030849 IENYOGISSRQTHW-UHFFFAOYSA-N 426.469 4.132 30 40 IIEB CCOC(=O)/C(=C/C(=O)c1ccc(Br)cc1)Nc1ccc(C(=O)OCC)cc1 409189999 PNGMRDYBNXLGGH-AQTBWJFISA-N 446.297 4.368 30 40 IIEB O=C(O)COc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385843 ZBMKDCUXNIRDOO-DHRITJCHSA-N 433.851 4.063 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccncc2)cc1 8440096 DUBCDCZIAMDGSD-HSZRJFAPSA-N 428.488 4.301 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1OC 8926853 DPJRTLNYKUIDCZ-QFIPXVFZSA-N 439.508 4.017 30 40 IIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccco1 9441589 HBERMMNWJMWMCR-UDWIEESQSA-N 434.861 4.478 30 40 IIEB COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(C)c(C)c2)=C(C(C)=O)S3)cc1 9737544 QBFCXMOUGSGOQF-UHFFFAOYSA-N 448.548 4.042 30 40 IIEB CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc12 9951929 AKESXCMEVUHMLO-GJGNJIHCSA-N 426.929 4.242 30 40 IIEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=S)NC2=O)cc1Br 16449909 CSEJUXAYIHUUCJ-PXNMLYILSA-N 431.336 4.389 30 40 IIEB N#Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1 16840979 IRKAHLASXJPPGO-UHFFFAOYSA-N 441.516 4.329 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCCC[C@H]2C)C1=O 20611042 RMZDVXXBJPMCSY-HQXWYHRWSA-N 439.508 4.409 30 40 IIEB biogenic N#CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 30850262 PRAJJMANPIFIJY-UHFFFAOYSA-N 425.897 4.459 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 72391033 BOMWXOIMBDBJRF-SANMLTNESA-N 439.559 4.007 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)o2)cc1 101287737 DFVIGPKBVAQXIP-HOGKFDNTSA-N 430.460 4.170 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 102554228 WSVSMSNGKZTMFB-AYWGPLOBSA-N 444.487 4.198 30 40 IIEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)cc1 225922012 XFHYCWSBHORTSZ-UHFFFAOYSA-N 441.549 4.436 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409328124 PGNNNUZAAXRNLV-GOSISDBHSA-N 449.580 4.303 30 40 IIEB COc1ccc(-c2ccc(-c3nnn(CC(=O)Nc4sc(C)c(C)c4C#N)n3)cc2)cc1 924214 JJBWDCATECVVMJ-UHFFFAOYSA-N 444.520 4.204 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1829037 QZPOSDCDTSYLNE-GXYBQNOFSA-N 425.531 4.149 30 40 IIEB N#CCOc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 2771509 QFFQKLXUYMWQAC-HSZRJFAPSA-N 425.513 4.402 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1O 2805924 KUQKMGNLJZAFBG-UNOMPAQXSA-N 438.505 4.113 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cc(OC)ccc2OC)cc1 6499265 MSWFSMGEZVGEBQ-JOCHJYFZSA-N 449.459 4.084 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1 8414743 LGRHBFBWNCWJMV-QHCPKHFHSA-N 436.483 4.450 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccs1)c1ccc(Br)cc1 8715457 WNTLJTXVPRYBGN-YOEHRIQHSA-N 448.338 4.268 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@H]2c1cccnc1 8994786 NVVBPUMWABIXIW-NRFANRHFSA-N 437.503 4.278 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc(Br)c1)c1ccccc1 9008726 YKQNDNKUAAMJGG-KRWDZBQOSA-N 436.265 4.022 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9274447 DUDXMDHGPHPPOS-LJQANCHMSA-N 436.489 4.257 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccco3)CO4)C2=O)c(OC)c1OC 13689909 XDSPFTAFHVFTED-NHDPSOOVSA-N 449.459 4.274 30 40 IIEB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 20528606 VJFZGYFWEZQWPC-UHFFFAOYSA-N 442.922 4.298 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 33769257 IIRJUEMROOVVIQ-SFHVURJKSA-N 449.580 4.303 30 40 IIEB COC(=O)c1cc(OC(=O)c2cccs2)c2n1CCc1nc3ccccc3c(C#N)c1-2 35615837 HLDXAQUCYMIIJW-UHFFFAOYSA-N 429.457 4.198 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 44858998 GVQIFRUBQVCERR-QHCPKHFHSA-N 428.492 4.474 30 40 IIEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 100505836 YFEIILPTXBOBJL-OAQYLSRUSA-N 440.496 4.390 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 100951300 LZSVNNWHXDWLQW-MRXNPFEDSA-N 429.929 4.262 30 40 IIEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc(OC)c1 101231648 USQAPFQRXPWDIB-GHNGSUTGSA-N 428.282 4.065 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 102649714 PCCWTMSODDLWIS-YMMFOPJESA-N 441.483 4.338 30 40 IIEB N#CCCN(C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 104533097 NFGMWWRCAKNSEA-WZGNDQMWSA-N 445.357 4.210 30 40 IIEB Cc1ccsc1/C=N/Nc1nc(=Nc2ccccc2F)nc(N2CCCC[C@H]2C)[nH]1 408976408 RADPOEVUIBYWSA-LJGKHRNASA-N 425.537 4.371 30 40 IIEB CN(C)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531192152 IJNGTQKEKGYOKL-QRVIBDJDSA-N 427.346 4.405 30 40 IIEB C=CCN1C(=O)/C(=C/c2c(N(CCC)CCC)nc3ccc(C)cn3c2=O)SC1=S 2412719 UNKSBFAGQFZXSZ-LGMDPLHJSA-N 442.610 4.017 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1 8936145 VMEHVKKOWZXUGR-IFXJQAMLSA-N 440.500 4.235 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1Cl 9008609 QSLBUMWOVYXUSH-NRFANRHFSA-N 442.943 4.269 30 40 IIEB N#Cc1ccc(Sc2nnc(Sc3ccc(C#N)cc3[N+](=O)[O-])s2)c([N+](=O)[O-])c1 16384410 MIYZHQFPWNCWTM-UHFFFAOYSA-N 442.463 4.400 30 40 IIEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O 20610826 HARVLEMMZDHHDO-UUYOSTAYSA-N 427.497 4.266 30 40 IIEB biogenic COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 102883300 VGZWDMMTAISYOE-LFVOPCPISA-N 444.325 4.216 30 40 IIEB C=CCOc1cccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408586947 DEUWVOQVXVEWDT-VURQOGQZSA-N 434.495 4.478 30 40 IIEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1cccc([N+](=O)[O-])c1 408749892 JVCOARRJEZWMNY-FMCGGJTJSA-N 437.412 4.322 30 40 IIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 657707 PCBNAYSOYGIRKJ-MFKUBSTISA-N 442.512 4.424 30 40 IIEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 1032337 PRYJUTQTCBAQAC-NRFANRHFSA-N 436.483 4.179 30 40 IIEB CCc1c(C)sc2nc(SCC(=O)N(C)CCC#N)n(-c3cccc(C)c3)c(=O)c12 2662731 ONVMXZYXNSEBFM-UHFFFAOYSA-N 440.594 4.091 30 40 IIEB CCOc1cc(/C=N/NC2=NC(=O)CS2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 9805506 NBIYOHWQBWDERK-ZMOGYAJESA-N 439.537 4.155 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(OC)c(OC)c1 14083719 PNVXETDPRIXWAR-UHFFFAOYSA-N 438.553 4.496 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 16737356 HLINXSODRIZPKZ-QFIPXVFZSA-N 449.459 4.084 30 40 IIEB O=[N+]([O-])c1ccc2nc(/C(=N\Nc3ccccc3)[C@@H](O)c3ccccc3Cl)c(O)nc2c1 104296253 WQJPEYCJKWZZBF-YQEDBCDYSA-N 449.854 4.447 30 40 IIEB COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Cl)c1OC 408792872 LWMPSBYACQWBTH-VCFFLEAFSA-N 432.885 4.289 30 40 IIEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O 409305568 NDZQHLLSDTZOEJ-INIZCTEOSA-N 449.507 4.187 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1 8936138 VMEHVKKOWZXUGR-LIRRHRJNSA-N 440.500 4.235 30 40 IIEB Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)o1 9373161 GOAFJUMCXPHJAG-RGVLZGJSSA-N 434.861 4.396 30 40 IIEB N#Cc1ccccc1-c1ccc(COC(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1 22417182 NLNPJAMTZSOZGY-UHFFFAOYSA-N 432.501 4.122 30 40 IIEB CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 40134698 OAVYBGUIGGPMNL-XLNRJJMWSA-N 426.325 4.059 30 40 IIEB C=CCc1ccc(OC[C@H](O)COc2cc3nc(-c4ccccc4)cc(C)n3n2)c(OC)c1 40158413 CFJWOUVQWWAHRA-NRFANRHFSA-N 445.519 4.261 30 40 IIEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)c(OC)c1 54333084 NUHFKRPGLJLQRZ-KSEXSDGBSA-N 444.487 4.376 30 40 IIEB C=CCN1CCN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2-c2ccncc2)C1=O 72351343 YFCVOSOCFVVQRE-AREMUKBSSA-N 439.559 4.149 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 100106591 RLHGIYCAVXZGTD-AOMKIAJQSA-N 439.533 4.005 30 40 IIEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ncn[nH]3)N(C3CCCCC3)C1=O)S2 100367795 WSSZYBLSBZXWJO-HBUGJHHGSA-N 442.570 4.120 30 40 IIEB O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 102577464 GGYCPDNLYPZIRU-GOSISDBHSA-N 436.309 4.493 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(OC)cc2)cc1 102926001 IOCFBMOSFHNELC-WOOAAIBNSA-N 436.489 4.177 30 40 IIEB C=CCSc1nnc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)s1 223144157 PWXFTMSSKGBJBB-UHFFFAOYSA-N 446.579 4.178 30 40 IIEB O=C(O)COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 408824786 ANIRCYMUGHIJJO-ROTLSHHCSA-N 438.505 4.364 30 40 IIEB C=CCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 1833327 PPGSUBVPZUEOGQ-RCCKNPSSSA-N 431.448 4.236 30 40 IIEB C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1C1CCCCC1 9050632 FUWKBWZLLTYLHO-UHFFFAOYSA-N 427.574 4.051 30 40 IIEB C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccc(Cl)cc1 9302871 KVAPDFNOJJBLOA-UHFFFAOYSA-N 434.978 4.319 30 40 IIEB CCCCCn1c(SCC#N)nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O 9775426 KWODVIMTXBCMSS-UHFFFAOYSA-N 446.576 4.401 30 40 IIEB COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 13572777 KPVJFFOHZBIFTG-FQEVSTJZSA-N 430.439 4.326 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1 14133443 ASAIBBYWPBPPTG-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 20029294 LEHABFYQDXKERK-QHCPKHFHSA-N 436.552 4.349 30 40 IIEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nnc(SCc3ccc(Cl)c(Cl)c3)[nH]2)c1 20435786 KIARNUMXIRQBEP-FBCYGCLPSA-N 439.284 4.464 30 40 IIEB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc3c(c2)OCO3)n2ncc(C#N)c2N1 101477810 KSYXWYZAOGEJIO-QFIPXVFZSA-N 427.464 4.028 30 40 IIEB COc1ccc(C)cc1N/N=C1/C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1N 102846101 VTRXEFZDIBFVGG-OEAKJJBVSA-N 426.691 4.051 30 40 IIEB CCOC(=O)Oc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OC 408866836 IVFTVVJZNGKXOS-UNOMPAQXSA-N 442.493 4.439 30 40 IIEB C#CCOc1c(I)cc(/C=N/c2ccc(OCC)cc2)cc1OC 409209311 FMYSCEZARMCFJB-FYJGNVAPSA-N 435.261 4.461 30 40 IIEB CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 409405426 UOYAUYWXQFJEMP-GOSISDBHSA-N 441.487 4.276 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c(OC)c1 1531149808 RNUBJZQYEMQMLZ-YDZHTSKRSA-N 444.329 4.401 30 40 IIEB O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1cccc(Cl)c1 3313086 KEXUHKILNKIIBJ-CMDGGOBGSA-N 426.778 4.193 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1 3597864 OGHORHSJHRBJPW-UHFFFAOYSA-N 436.489 4.049 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1 6162527 DPSYRLBSRFDRLP-QGZVFWFLSA-N 425.466 4.011 30 40 IIEB CC1(C)S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O 8834233 UXQZHVOVZRBZER-KNTRCKAVSA-N 439.356 4.052 30 40 IIEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)c2ccccc21 9422412 DTXZHTGPYORBOZ-HYARGMPZSA-N 432.476 4.417 30 40 IIEB C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)O)C1=O 12275220 QCWXYSQPGXEEDE-SQFNAUOLSA-N 425.531 4.149 30 40 IIEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1cccs1)N1CCC(C)CC1 13000670 TUPYTLNFCXRNFP-PXNSSMCTSA-N 449.580 4.357 30 40 IIEB N#Cc1c2c(c(N3CCN(CCOc4ccccc4)CC3)n3c1nc1ccccc13)CCC2 19808326 NOVLHBNIAUZFTM-UHFFFAOYSA-N 437.547 4.049 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 102896932 TVIBJXIREGQVQO-HOGKFDNTSA-N 448.475 4.407 30 40 IIEB CC(C)COc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 408600433 YGDLMVYPPDVBAM-KOEQRZSOSA-N 437.592 4.333 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1O 408848831 WHIDDCQPXFHYDU-JLHYYAGUSA-N 433.316 4.259 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)NC1=S 408903420 XOHMZAPAHCWTLP-MHWRWJLKSA-N 447.343 4.385 30 40 IIEB CC(=O)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409292184 FQOQAZJJNYJLEY-UHFFFAOYSA-N 442.313 4.264 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1 1071954 PVCPYDRNGQDVCV-HXUWFJFHSA-N 434.473 4.477 30 40 IIEB O=C(C1=C(N2CCOCC2)/C(=C/c2cc([N+](=O)[O-])ccc2OC(F)F)CC1)C(F)(F)F 3180137 ZRECMMWZOAUKHN-PKNBQFBNSA-N 448.344 4.091 30 40 IIEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 8432503 VSXFWRNNVUDVKJ-YBNTXHARSA-N 444.944 4.079 30 40 IIEB C=CCN1C(=O)c2ccc(C(=O)N(CC=C)c3nc(-c4ccccc4)cs3)cc2C1=O 12758865 UXCOSJWFWKELKP-UHFFFAOYSA-N 429.501 4.425 30 40 IIEB COc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=NN23)cc1 16038580 CTNZWWMOANDXMJ-DGWZTRNLSA-N 432.483 4.468 30 40 IIEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2)cc([N+](=O)[O-])c1O 18196116 XHSFICOAOKXBKY-NRFANRHFSA-N 446.463 4.368 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cccnc1 18404754 IRTNDNBUQYXTLT-UHFFFAOYSA-N 448.321 4.159 30 40 IIEB COc1ccc(N2C(=O)[C@@H](C)S/C2=N/S(=O)(=O)c2ccc3ccccc3c2)cc1 100975278 KAMSXCUDWKCLMN-CTBAPTLKSA-N 426.519 4.062 30 40 IIEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 101621131 VRHGLNSKBPESKK-HOGKFDNTSA-N 442.427 4.424 30 40 IIEB COc1cc(/C=N/n2c(C)nnc2S)c(Br)cc1OCc1ccccc1 408855749 CXQXYRSXOZARQN-KEBDBYFISA-N 433.331 4.108 30 40 IIEB CCOC(=O)C1=C(C)N=C(SCc2ccccc2C#N)N[C@H]1c1ccc(N(C)C)cc1 408991953 RSYLJTFYCZEBQP-QFIPXVFZSA-N 434.565 4.395 30 40 IIEB N#Cc1ccc(Oc2cccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1C#N 1313028 XIOUVMHIFCSMHA-UHFFFAOYSA-N 427.372 4.170 30 40 IIEB Cc1ccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)c1 3302680 QDFMSOCJVKHULR-UHFFFAOYSA-N 438.582 4.212 30 40 IIEB CCCCN(CCCC)CCCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 12864613 XACOJSKEQRDALU-MOHLLJBMSA-N 434.665 4.395 30 40 IIEB biogenic Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc(OCc2c(F)cccc2Cl)cc1 12956187 OODALGXMGBVYRB-JQAMDZJQSA-N 440.784 4.098 30 40 IIEB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCCS/C2=N\c2ccccc2)CC1 14377559 JORSXFNWNQUNLU-BZZOAKBMSA-N 425.529 4.331 30 40 IIEB Cc1cccc2c1[nH]c1nc(N/N=C/c3cc(Cl)cc(Br)c3O)nnc12 15015583 OSXNRZXPAXDVCB-IFRROFPPSA-N 431.681 4.382 30 40 IIEB Cc1ccc(/N=C2\SCCCN2C(=O)CCN2C(=O)c3ccccc3C2=O)cc1Cl 100892985 WVCQLFXBGAIHNJ-GYHWCHFESA-N 441.940 4.288 30 40 IIEB C#CCOc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OC 408633566 KPAJDMCPAFDSNR-PDGQHHTCSA-N 441.896 4.364 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-] 1531303367 FXOSWHZOFBKETD-CIAFOILYSA-N 429.274 4.292 30 40 IIEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)cc1 959843 YXIOWULYFOCLPX-CQSZACIVSA-N 432.343 4.209 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2)c(OC)c1 8969941 RSVPJFQZWWSTAV-JLCFBVMHSA-N 436.899 4.364 30 40 IIEB CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)c2ccc(OC)cc2)CC1 9076175 YYWPRBDDQXMVCM-FQEVSTJZSA-N 430.508 4.073 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1C 9272404 PRCSEPZIYHKLSE-QFIPXVFZSA-N 439.508 4.104 30 40 IIEB N#Cc1ccsc1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 9582986 AXEBIVFDEJSBLV-UHFFFAOYSA-N 446.463 4.407 30 40 IIEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(OC)cc1 13879702 HKGGWQFDSMHCIW-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB N#C[C@@H](c1nc2ccccc2nc1N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 16806701 JOLVVGVEJAWERF-QHCPKHFHSA-N 440.528 4.231 30 40 IIEB O=C1CCCC2=C1[C@@H](c1cccnc1)c1c([nH]c(SCc3ccccc3F)nc1=O)N2 18087608 QGPITIDSRIQNKD-GOSISDBHSA-N 434.496 4.161 30 40 IIEB COc1ccc(C(=O)N2CCN(Cc3ccc(-c4ccccc4C#N)cc3)CC2)cc1OC 25338839 LBEURYWANMLRJL-UHFFFAOYSA-N 441.531 4.200 30 40 IIEB CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 101042251 FYARDZRUQOQWEI-UHFFFAOYSA-N 449.492 4.182 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 102698825 OKLOXHGTNCJUBS-ZHHPLPSFSA-N 447.487 4.235 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 102804331 BQUWAPQNMAQPNN-GHNGSUTGSA-N 439.811 4.171 30 40 IIEB COCCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccccc1 105756097 VDYCSCNRUMVTLN-JXDROGBKSA-N 433.533 4.447 30 40 IIEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCC(=O)OC 408905364 XWIMRXSRNODEBU-KGENOOAVSA-N 434.492 4.172 30 40 IIEB Oc1ccc(/C=N\c2ccccc2I)cc1I 408963770 PDSHEEBFKSNURH-PXNMLYILSA-N 449.029 4.352 30 40 IIEB CN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)O)cc1 409061033 ZMUDCEPLWBLJGV-NMSSZPRHSA-N 448.460 4.318 30 40 IIEB C#CCn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 1132769 QAIOCBGBNYQIEE-PTNGSMBKSA-N 438.270 4.248 30 40 IIEB CCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)CCCC3)sc2c1CCC2 8451097 FWEUHMNETALSFO-UHFFFAOYSA-N 441.578 4.290 30 40 IIEB O=[N+]([O-])c1ccc(OCCOc2ccccc2/C=N/NC(=S)Nc2ccccc2)cc1 8983415 ZUDTWRKIOMCFPV-XQNSMLJCSA-N 436.493 4.373 30 40 IIEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc([N+](=O)[O-])s2)c1C#N 9390679 WHYFKOXOINRWGA-UHFFFAOYSA-N 427.463 4.470 30 40 IIEB COc1cccc([C@@H](C#N)c2nc(CC(C)C)nc3c2nnn3Cc2ccccc2)c1OC 13564014 JXVJWASBYFHYQS-LJQANCHMSA-N 442.523 4.141 30 40 IIEB CC(=O)[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13 95933642 FAUDZCZTJBYQKD-BQDKZIIRSA-N 426.553 4.073 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 104128733 WUMHETUVXCHIHB-MRJHHRETSA-N 432.407 4.356 30 40 IIEB COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@H]4CC[C@@]12C 253500783 LISLGICORSJAKO-TVERRHHKSA-N 442.552 4.291 30 40 IIEB biogenic,in-vitro C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408573949 UFQHCBXQGAYLRV-NRFANRHFSA-N 438.509 4.015 30 40 IIEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)cc(OC)c2O)S1 408848953 SYARYTXVQZNUPT-PXNMLYILSA-N 449.326 4.372 30 40 IIEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1 1445562 WRUAZECIHZRMLX-SFHVURJKSA-N 443.425 4.055 30 40 IIEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 3663840 HUTCPGSMNGUQQM-QFIPXVFZSA-N 448.519 4.048 30 40 IIEB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(CO/N=C/c3ccccc3)nc21 9411154 HMGCSRTXLPGYER-LGJNPRDNSA-N 426.480 4.244 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(C(=O)O)cc1 11990724 AZNFYLBSRJSPBC-NPNYCVGBSA-N 443.912 4.185 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 12891146 JOMAEHBZUXNYRX-DQNSNVSZSA-N 448.556 4.159 30 40 IIEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2cccc(C)c2)cc1 226068326 BWMGUYAYGOUYDE-UHFFFAOYSA-N 447.560 4.199 30 40 IIEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccccc1Cl 409063935 FFLXBTHBUSYYKI-UHFFFAOYSA-N 430.884 4.386 30 40 IIEB C=CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O 409142573 KXBBPGSWPVJYNK-ATVHPVEESA-N 443.322 4.414 30 40 IIEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(=O)oc2c1 504568070 RYTHVCARWMHCGL-AFMDSPMNSA-N 439.552 4.143 30 40 IIEB biogenic C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)c1 2424503 ZJSLAFNSPDXFAG-HSZRJFAPSA-N 432.520 4.245 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32634721 YUSMIIOTSHDMMQ-MBNPTUNVSA-N 435.398 4.031 30 40 IIEB COc1ccccc1O[C@H]1C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]1c1cccc(C#N)c1 40157692 NHFNFBMTFRNHAG-LOSJGSFVSA-N 427.504 4.164 30 40 IIEB CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)NC2CCCCC2)C(=O)C1 100154786 SVSVFFRUVVTJCL-UHFFFAOYSA-N 436.552 4.197 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O 108192903 TZQYEXCTISFBBX-WOJGMQOQSA-N 443.477 4.136 30 40 IIEB CC[C@H](C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1 408600769 FZEKDUDFIDINKX-WLXKGNRNSA-N 431.544 4.261 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 408623013 CIDABJVZVHUHQU-UHFFFAOYSA-N 436.533 4.394 30 40 IIEB O=C1CC[C@H](C(=O)N2C[C@@H]3[C@@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c2ccccc21 1536954227 SGTKJGNKMKDBOY-YNEHKIRRSA-N 441.318 4.376 30 40 IIEB CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2OC)cc1 2326385 YIDBQQUYKJJXPV-FIKYGGOLSA-N 435.977 4.487 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1Cl 3659495 RCDCGKBGLSCYBF-RGEXLXHISA-N 426.925 4.355 30 40 IIEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2c1C 13503494 TWVBEBDNRJSYGB-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB C#CC(CC)(CC)NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C 27194704 FYSRJPVRWIXTBF-PKOBYXMFSA-N 425.602 4.492 30 40 IIEB CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1 96921115 JVBYNJULZYRERZ-PIJRJAKLSA-N 426.494 4.114 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 100106598 RLHGIYCAVXZGTD-ZHRRBRCNSA-N 439.533 4.005 30 40 IIEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409143491 MJMDDRGUHGGIFL-GZTJUZNOSA-N 431.261 4.246 30 40 IIEB Cc1ccc(C(=O)Oc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409408193 JFOWGNGQNMSIFI-SNHGZMDHSA-N 434.879 4.009 30 40 IIEB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)ccc1OCC#N 3353599 IIOYBDXKMBYVPJ-VQHVLOKHSA-N 448.475 4.097 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)cc1 9013788 SVLPKSBFMKQANB-NHDPSOOVSA-N 445.383 4.217 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccccc1OC 9289949 GRIXPJZVMKQHDK-UHFFFAOYSA-N 425.510 4.132 30 40 IIEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCC(=O)OC(C)C)c3C)C1=O)cn2C 9423440 WSVXGVBBSHQSRT-LSHDLFTRSA-N 435.476 4.442 30 40 IIEB CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc1 9846346 QXDMMJSCAUZOFC-ZPKJPUMHSA-N 441.553 4.464 30 40 IIEB CCCCOc1ccc(/C=N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1OC 16639305 HSJJGYNRYLYCNV-WSDLNYQXSA-N 430.302 4.412 30 40 IIEB C=CCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015411 PAXRTGFYYBGQAG-UIOOFZCWSA-N 446.591 4.328 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015431 YGNOOEZSAORSQW-XMMPIXPASA-N 425.532 4.078 30 40 IIEB COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br 33293518 KYNCDCQYUPMABB-RMMZIZBISA-N 447.310 4.390 30 40 IIEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)cc1Cl 58278341 NSPGITLZMGTZQT-GOSISDBHSA-N 428.901 4.178 30 40 IIEB O=C(O)CC(C(=O)O)=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 59171598 AMPODZGJMVNJEU-UHFFFAOYSA-N 430.141 4.324 30 40 IIEB CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O 96019534 MFMMYMPTZRFTKL-SFHVURJKSA-N 437.588 4.217 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)cc1 102876882 FEKYASVWXDIZAQ-HOGKFDNTSA-N 432.476 4.394 30 40 IIEB CN(c1ccc(CC(=O)Nc2cccc(C#N)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225985746 LXCLPKOFBMQKHF-UHFFFAOYSA-N 439.924 4.218 30 40 IIEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 408852217 DOOINUKWGZKFCX-KGENOOAVSA-N 446.503 4.272 30 40 IIEB COc1cccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)c1 408927384 WIOKLVBIGIGOLL-OAHLLOKOSA-N 444.347 4.465 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1O[C@@H](C)C(=O)O 8400660 OINMCXDJYYGSGJ-HWQJWEFDSA-N 446.912 4.482 30 40 IIEB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cc12 9664032 URSPPUKIUUJDAT-UHFFFAOYSA-N 434.452 4.202 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccccc1C#N)CC2 12987312 QGHWBWARAHSSJT-XMMPIXPASA-N 433.533 4.223 30 40 IIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 20264345 KPSWDZMMSAHJNG-JOCHJYFZSA-N 440.540 4.297 30 40 IIEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cncc(Br)c3)c2)c1 22828704 XFJJQLIAWZVTED-UHFFFAOYSA-N 435.277 4.283 30 40 IIEB Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2cc(-c3ccccc3)sc2c1=O 23127042 VCKQDNMORUWHQZ-UHFFFAOYSA-N 432.530 4.264 30 40 IIEB COc1ccc(C(=O)/C=C2/Nc3cc(C#N)c(C#N)cc3N(Cc3ccccc3)C2=O)cc1 66089268 JGNHZDAXISTVQI-YDZHTSKRSA-N 434.455 4.164 30 40 IIEB COc1ccc(C(=O)Nc2nc(/C(=C\c3ccc(F)c(F)c3)C(C)=O)ns2)cc1OC 96891628 DZQOPXCZPOLCPV-ZSOIEALJSA-N 445.447 4.215 30 40 IIEB O=C1/C(=N\Nc2nc3ccccc3s2)c2cc(Br)ccc2N1C1CSC1 223763210 OJWQWUOVVXLRRG-PGMHBOJBSA-N 445.367 4.337 30 40 IIEB C=CCN(c1ccc(C(=O)N(C)Cc2cccs2)cc1)S(=O)(=O)c1ccccc1 224509679 MGLBCSBMXTYFPJ-UHFFFAOYSA-N 426.563 4.402 30 40 IIEB O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccccc2I)c1O 409099920 RPWHVGSGSQJOMP-APSNUPSMSA-N 447.026 4.418 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c1O[C@@H](C)C(=O)O 409243674 XNYVMFYRRUTONL-RCEBRVLHSA-N 432.885 4.092 30 40 IIEB Cc1cc(C(=O)COc2cccc(C#N)c2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 3416430 YAJVJLSRIOXQSD-UHFFFAOYSA-N 440.503 4.025 30 40 IIEB CCCO[C@@]1(NS(=O)(=O)c2ccccc2)C(Cl)=C(Cl)C(=O)c2ccccc21 8765691 UFUHSNAGRHCRTA-LJQANCHMSA-N 426.321 4.130 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1Cl 8827797 QUGUGMSPGSZCAG-LJQANCHMSA-N 440.839 4.134 30 40 IIEB C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 10524279 MFNOIBGVDXGNPH-NTCAYCPXSA-N 431.492 4.249 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Cl)cc2)c(S(=O)(=O)N2CCCCCC2)c1 12428954 CZSZBTFUMGSTTO-KGENOOAVSA-N 436.921 4.259 30 40 IIEB CC[C@]1(C)NC(=O)N(/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C1=O 13063001 JFJHIBVTRFGVTK-SKLAUCLBSA-N 427.464 4.340 30 40 IIEB Cc1ccc(C2=CSC3=C(C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CCN23)cc1 13145842 BNIYLCMIANAASI-UHFFFAOYSA-N 426.563 4.091 30 40 IIEB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)c1 32741962 MIEIQXLJYGCKMB-UHFFFAOYSA-N 435.436 4.447 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)ccc2O1 100556083 XJSQYBFTSRJNRL-JEFHYQBXSA-N 444.462 4.166 30 40 IIEB COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(Cl)cc1 105757725 OQMYWNPCEMSCEL-OLRQPGBRSA-N 435.908 4.086 30 40 IIEB C#CCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409277736 BXMFFVISMFHHQE-UHFFFAOYSA-N 438.325 4.351 30 40 IIEB COc1cc(/C=C/c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc(OC)c1OC 16768476 SXRBBCXOAOHTER-FNORWQNLSA-N 435.436 4.083 30 40 IIEB Cc1ccc(CN/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 20558844 LXWYKVLFUZNXDF-LFVJCYFKSA-N 432.545 4.467 30 40 IIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OC[C@H]2CCCO2)c1 21838688 SUXPTFYRPPIOEN-LJQANCHMSA-N 435.929 4.057 30 40 IIEB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1F 59523049 CGMSAUYCMIUHQR-RJSXDPMQSA-N 434.493 4.132 30 40 IIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223216460 WKTBRSMNPIXAFO-VWLOTQADSA-N 446.522 4.147 30 40 IIEB CCOC(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1 408775192 FZJZXOUSSRFJLS-YDZHTSKRSA-N 446.912 4.339 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1 409044982 WXLCSJVAJNHJPF-DSECZLHOSA-N 432.907 4.306 30 40 IIEB Cc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1 3646472 LDRJDSAOZLSKNI-OAQYLSRUSA-N 447.494 4.058 30 40 IIEB CS/C(=N/S(=O)(=O)c1c(C)nn(C)c1Cl)Nc1ccc(Cl)cc1Cl 6088329 IJWZTLHEULJMLJ-UHFFFAOYSA-N 427.766 4.209 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 9435240 BSZGDFXLUWMFAT-HSZRJFAPSA-N 447.487 4.392 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 19928860 USGHJFKBPIDFTK-QFIPXVFZSA-N 440.515 4.063 30 40 IIEB Cc1nc(SCC(=O)OCC(=O)c2ccc(Br)cc2)c(C#N)c(C)c1C 24984434 ORGPIRFMECVCHH-UHFFFAOYSA-N 433.327 4.159 30 40 IIEB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@H](C)[C@H](C(=O)OCC)C2=O)N1 35401878 XTCPQGMXPXEZJO-PNHOKKKMSA-N 443.515 4.172 30 40 IIEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)[C@@H]2CCCO2)CC1 72345230 AIZUSAOAOFECHP-VWLOTQADSA-N 446.591 4.295 30 40 IIEB CCCCCCCCn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 100527613 COBGNFYCVREHPC-NCQKPCSUSA-N 436.560 4.285 30 40 IIEB COc1ccccc1[C@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nnc(C(C)C)s1 102753338 OSSMYYWFZMFKQU-UYTDBDHRSA-N 441.534 4.358 30 40 IIEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(Br)c1OCC#N 408859966 WHLBOQUXEFBFQA-AAMDCLCLSA-N 434.359 4.392 30 40 IIEB CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1 408874578 CAZIWDUZECLBPI-ZMOGYAJESA-N 425.872 4.337 30 40 IIEB C#CCOc1c(/C=C2\SC(=S)N(CCC)C2=O)cc(Br)cc1OC 409342583 FSFRENRENNKRGW-ZROIWOOFSA-N 426.357 4.081 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 1474219 XAPRHNZRHZREGZ-QHCPKHFHSA-N 444.487 4.186 30 40 IIEB Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2cccnc2)c(C)c1 3392147 FHCYBUHMGWGBKW-HSZRJFAPSA-N 434.569 4.093 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 9012364 SAFXJVRDUVHVCK-NHFXJNLRSA-N 430.907 4.243 30 40 IIEB C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1 9320750 ZRILRESCEUGNLA-HNNXBMFYSA-N 443.481 4.331 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cccc(Br)c1 14944625 JABFBWOKJPSRLZ-HNNXBMFYSA-N 439.313 4.048 30 40 IIEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCC)cc4)c(=O)n3n2)cc1 16736626 ICYBRDAJOBHAJR-PGMHBOJBSA-N 433.533 4.109 30 40 IIEB C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC)cc1Br 28332240 LYBSAKRUXJMQKD-UHFFFAOYSA-N 438.343 4.003 30 40 IIEB COc1cc(/C=C2\CC/C(=C(/O)C(F)(F)F)C2=O)cc(I)c1O 408563597 PIQWRLRZVDQVSF-KXXDCUPXSA-N 440.155 4.126 30 40 IIEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)O)S2)cc1 408963846 DIAWKZSZOTXFMQ-CXUHLZMHSA-N 447.310 4.113 30 40 IIEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc2c1OCO2 409284768 UYYOYNJNQGKDQX-UHFFFAOYSA-N 439.427 4.429 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc12 3631497 MJDRNAFGILWDRT-VQUVXCFPSA-N 433.504 4.016 30 40 IIEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 6500791 SZTABWDYXFWMNF-ZPKJPUMHSA-N 441.553 4.464 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 9271633 AWKLSSBKWNVEQY-QFIPXVFZSA-N 433.460 4.384 30 40 IIEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 9358549 SQYDMUYMADYMGX-PZJWPPBQSA-N 440.927 4.163 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 9463001 UQLHHOLOVQESNI-NRFANRHFSA-N 434.423 4.470 30 40 IIEB N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 13137748 DSTIQZZXTDDONC-UHFFFAOYSA-N 437.908 4.215 30 40 IIEB COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N1C 13425275 LLFGZCOZCZQZLU-VFOOBRQFSA-N 448.342 4.048 30 40 IIEB N#Cc1c(SCC(=O)Nc2ccccc2)nsc1SCC(=O)Nc1ccccc1 2346923 QYNJYFBJDDPFNK-UHFFFAOYSA-N 440.575 4.476 30 40 IIEB aggregator C=CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1nc(-c2ccccc2)cs1 9462708 ZVOCKJYVDWZJMQ-UHFFFAOYSA-N 436.566 4.176 30 40 IIEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc(C(=O)c2ccccc2)cc1 13896596 RDFZJTJOYPSFEP-DAFNUICNSA-N 427.420 4.016 30 40 IIEB C=CCc1cc(C(=O)Nc2cc3c(cc2Br)OCCO3)cc(OC)c1OC 18183421 OKJFKZMCUQVJED-UHFFFAOYSA-N 434.286 4.218 30 40 IIEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc([N+](=O)[O-])c1O 18197495 GRAUCXQLIKGAGE-FQEVSTJZSA-N 438.436 4.238 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19015696 SGLQAIZMSQXTMB-UFHPHHKVSA-N 443.591 4.392 30 40 IIEB C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 26116702 GPZOAYLBBIDGSI-UHFFFAOYSA-N 446.594 4.400 30 40 IIEB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 33477463 MRAUTVUGPROCFR-CCEZHUSRSA-N 435.549 4.170 30 40 IIEB CC(C)(C)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118918429 YEHJSCLXMKVPNE-ZDNLTBNJSA-N 434.642 4.321 30 40 IIEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 224835730 KXSBNQOZIVJOIX-UHFFFAOYSA-N 437.517 4.418 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409334416 XRDLPOUXKGVOIK-GOSISDBHSA-N 449.580 4.303 30 40 IIEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccccc1C(F)(F)F 409357603 JLWMMWSDJVOGCQ-UHFFFAOYSA-N 426.398 4.411 30 40 IIEB CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 825186 PCPHBMOULGACFE-RQFMOZSRSA-N 426.472 4.208 30 40 IIEB CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1OC 3495637 KHTVRYOMENGTOB-UHFFFAOYSA-N 427.917 4.229 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccccc2)cc1 8440465 NCLSYGZFDKZOQY-IBGZPJMESA-N 448.500 4.446 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 9323443 JNYJQVAJWWGEJE-LICLKQGHSA-N 447.274 4.349 30 40 IIEB CCCC/N=C1\S/C(=C\C(=O)Nc2ccc(C(=O)OCC)cc2)C(=O)N1CCCC 9892278 BZQPDWZYIRYWLS-QXDJQFIDSA-N 431.558 4.217 30 40 IIEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1cccc(C(F)(F)F)c1 13423921 GCJOPHAXHGHMAZ-BHQWEUPHSA-N 425.407 4.435 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 13551288 OKHUGMDUYNSBGZ-OAQYLSRUSA-N 442.943 4.269 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccco2)CO3)C1=O 13693574 HAABUBHOHPEILM-RMORIDSASA-N 449.459 4.274 30 40 IIEB N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1 14109252 IGOQXRSCOUKQAW-UHFFFAOYSA-N 443.887 4.082 30 40 IIEB COc1ccc([N+](=O)[O-])cc1N[C@H](NOC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 15776954 UBVUDKCJHGCATL-MRXNPFEDSA-N 448.690 4.002 30 40 IIEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1)N1CCOCC1 27750284 RTTXUBCFXVFNPT-NRFANRHFSA-N 438.915 4.264 30 40 IIEB COc1cccc(C(=O)O/N=C(\N)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1 33680074 HFRMPLURKFEDDO-UHFFFAOYSA-N 431.370 4.379 30 40 IIEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](/N=C1\C(=O)Nc3ccccc31)[C@@H]2/N=C1\C(=O)Nc2ccccc21 100364904 ZMXJAYOHFGCVLF-YXLXZWNESA-N 426.520 4.063 30 40 IIEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 100822184 FTLSAOUQMFBCLM-QLYXXIJNSA-N 436.464 4.205 30 40 IIEB CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)COc2ccc(C#N)cc2)cc1 102080453 UFYDECOMDLIIRH-AZPGRJICSA-N 439.471 4.107 30 40 IIEB COc1ccccc1C(=O)NC(NNc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 2050391 QDLIULHXFPLZKZ-UHFFFAOYSA-N 425.304 4.002 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F 2771864 PNUDQASUCJYSEU-NYHFZMIOSA-N 441.524 4.438 30 40 IIEB COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c1OC 8990549 LVOCDGYEBFEFKW-BKUYFWCQSA-N 438.457 4.088 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1 9359019 DBDQCAIEDVZWHN-FPTDNZKUSA-N 431.444 4.087 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(OC)cc2)nnc1[C@@H]1COc2ccccc2O1 14083089 HGKQDFYAYQIMAT-YWZLYKJASA-N 437.521 4.349 30 40 IIEB Cc1nn(-c2ccc(C(=O)O)cc2)c2c1/C(=N/Nc1ccc(C(=O)O)cc1)CC(C)(C)C2 16739542 NMDKMQSHKHVGAO-LGUFXXKBSA-N 432.480 4.366 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1)S(C)(=O)=O 19934674 RIDFETDGBMJJGW-QFIPXVFZSA-N 430.570 4.164 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)cc1 20503959 YIQNZDSHGYTSMT-UCQKPKSFSA-N 429.472 4.427 30 40 IIEB O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2cccnc2)o1)c1ccccc1 100708051 MDYSCBTUDBSNCG-LKUDQCMESA-N 446.448 4.440 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C2/C=C(NCc3ccccc3)C(=O)c3ccccc32)c(C)c1 100822299 OZVHHVQGPNECHR-QYQHSDTDSA-N 430.529 4.351 30 40 IIEB C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N/O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 245224311 UVCZBQKGSYAGJD-BCVDAGNSSA-N 444.660 4.147 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12 254837525 DAPMSDRZMYYKSJ-PCNTZYQVSA-N 429.907 4.484 30 40 IIEB COc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCC(=O)O 409200115 HAHZTOLHQFRDRF-AWQFTUOYSA-N 439.249 4.131 30 40 IIEB COC(=O)Cn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384173 DONZYWSAPUVGFW-JFLMPSFJSA-N 436.471 4.073 30 40 IIEB COc1ccc(CC(=O)Nc2sc(C(=O)Nc3ccccc3OC)c(C)c2C#N)cc1 838396 NKVIIFRPILSHKR-UHFFFAOYSA-N 435.505 4.379 30 40 IIEB Cc1cc(C)c2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 1354202 TWLUDUKESPLMOL-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cccc(OC)c1 9263936 WIBRNJRWVWVPST-UHFFFAOYSA-N 437.550 4.480 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@H]2c1ccco1 9430248 DJICSGXYKBHMPN-NRFANRHFSA-N 426.476 4.476 30 40 IIEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)c3ccccc3F)c2)C1 9443536 JFOHNCMSLAAMTG-ROUUACIJSA-N 443.544 4.053 30 40 IIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cccc(OC)c1OC 9517165 AKIBCWFOHFAVAV-MBSDFSHPSA-N 440.492 4.040 30 40 IIEB CCOC(=O)c1sc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)nc1C 13503484 CWBKNSHNPUSCMB-UHFFFAOYSA-N 426.523 4.087 30 40 IIEB CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(/N=C(\O)c2ccc(Cl)cc2)s1 20486714 XLIIUUBKODVQDV-UHFFFAOYSA-N 436.946 4.351 30 40 IIEB C=CCn1c(SCc2cc(=O)n3c4c(sc3n2)CCCC4)nnc1-c1ccoc1C 23845691 CPCWATFBTVIDDC-UHFFFAOYSA-N 439.566 4.273 30 40 IIEB Cc1ccc(OCc2nc(C#N)c(NC[C@H](c3ccccc3)N3CCOCC3)o2)c(C)c1 28405398 UOJONIBOOYIWBQ-JOCHJYFZSA-N 432.524 4.228 30 40 IIEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 35252671 JSPMNSCWBFJALH-INIZCTEOSA-N 437.525 4.464 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl 102523113 GHAUOJSZMQXZSX-NHFXJNLRSA-N 446.931 4.014 30 40 IIEB C#CCn1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409288169 DMOULBKVJFARQD-UHFFFAOYSA-N 433.309 4.246 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] 409320934 FXOSWHZOFBKETD-UHFFFAOYSA-N 429.274 4.292 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 650544 VMBBFEMAVCLCOW-DEOSSOPVSA-N 448.519 4.319 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CC=C(c4ccc(F)cc4)CC3)C(=O)O[C@@H]1C2 4073124 MHXARIVPIJEABA-WCQONYCWSA-N 425.544 4.442 30 40 IIEB biogenic C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 6234521 ZHYIFGKGRNYRSO-APWZRJJASA-N 428.602 4.447 30 40 IIEB Cc1cc(C)nc(N/N=C/c2c(SCc3ccccc3)nc3c(C)cccn3c2=O)n1 9090207 XZCVRUGYAGBQAJ-ZMOGYAJESA-N 430.537 4.148 30 40 IIEB C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302464 MISLMHFVUFXTGE-UHFFFAOYSA-N 429.571 4.156 30 40 IIEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)o2)cc1OC 9466520 OYXVYXQXBIPGFL-UHFFFAOYSA-N 430.873 4.010 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32639273 NXSYEHUHIDJRCY-MBNPTUNVSA-N 435.398 4.031 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33769256 IIRJUEMROOVVIQ-GOSISDBHSA-N 449.580 4.303 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 102870473 QSTVFYINJDHKMV-JBCNATCCSA-N 442.943 4.111 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 170064956 YDIXDNONCCGIOU-HXUWFJFHSA-N 442.443 4.127 30 40 IIEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@](O)(C(=O)CSCCC(=O)O)C2 252695191 WDCBJRUXJJRFIT-UJCVZYHKSA-N 434.598 4.026 30 40 IIEB biogenic CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OCC 408735005 IXXQCHDXOSPTJX-FOKLQQMPSA-N 447.333 4.414 30 40 IIEB COc1cc(Br)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 409214872 VCFVPAZQHOLCGC-UHFFFAOYSA-N 432.314 4.167 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 2503520 GTZKFXOHSUOXPP-OAQYLSRUSA-N 444.553 4.109 30 40 IIEB COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 2784195 BBCMNOWTDKLDSA-DEOSSOPVSA-N 433.504 4.285 30 40 IIEB CCOc1ccc(-n2c(S[C@H](C)C#N)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 3441733 APMBTAWICBJZSY-CQSZACIVSA-N 440.525 4.363 30 40 IIEB CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 3671825 XWWUVRJPKBGJEJ-LJQANCHMSA-N 445.507 4.285 30 40 IIEB C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 9716438 XCANTRCQVLLTDN-UHFFFAOYSA-N 441.944 4.000 30 40 IIEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3cccc([N+](=O)[O-])c3)cc2OC)cc1 12660199 YKSMWAUBEWXEDL-ZVHZXABRSA-N 435.436 4.415 30 40 IIEB COc1ccc(C)cc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N 19852313 UREZPMDZNNZACZ-UHFFFAOYSA-N 435.534 4.183 30 40 IIEB CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118917714 NIJDYRWVCFKWIL-IEXTUGEOSA-N 445.556 4.297 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 220198566 IBFRDFZHTIEPMV-AWEZNQCLSA-N 442.459 4.063 30 40 IIEB O=S(=O)(NCc1ccc(/C=N/c2ccc(F)cc2)o1)c1ccc(Br)cc1 408784531 UGZMKQMYNOALSH-SRZZPIQSSA-N 437.290 4.410 30 40 IIEB COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc(Br)c1O 1473708 RUDVTDDONQVCIF-UFWORHAWSA-N 439.722 4.246 30 40 IIEB N#Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1 3301074 JTPJWSTXDGXQGX-UHFFFAOYSA-N 442.294 4.240 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OC 9434840 LLNGELOIJWIKEL-LJQANCHMSA-N 439.895 4.489 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c(OC)c1 13690908 MSXRFDPBRPCSMX-JOCHJYFZSA-N 448.450 4.016 30 40 IIEB Cc1n[nH]c(S/C(=C\c2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)O)n1 13751544 PPIIMQCZWBYFAE-NVMNQCDNSA-N 426.885 4.435 30 40 IIEB COc1ccc(C(=O)C2=CN(c3cccc(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984371 NAKGXERCEJFOFD-UHFFFAOYSA-N 439.464 4.493 30 40 IIEB COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O 102925144 BCNYPRIMYOCPTN-HVESIFNPSA-N 442.880 4.137 30 40 IIEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc([N+](=O)[O-])cc(Br)c1O 408966682 PVHSBJZMXJWODT-AWNIVKPZSA-N 438.234 4.094 30 40 IIEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(C)=O)c1ccccc1-2 2113427 FMKZXCFXTPFMPK-FQEVSTJZSA-N 435.465 4.169 30 40 IIEB N#CCCN(C(=O)CSc1nnc(NCc2ccccc2)s1)c1ccccc1F 2649376 ZXVYWGGGPMEGLR-UHFFFAOYSA-N 427.530 4.328 30 40 IIEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8662344 JZYDIGFMOMRZRH-SWDVRCMSSA-N 447.531 4.330 30 40 IIEB N#CCCN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 13131615 NFGMWWRCAKNSEA-RGMRCXJASA-N 445.357 4.210 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1 15952314 HSAILZBGXNCOLQ-LJQANCHMSA-N 435.867 4.312 30 40 IIEB N#Cc1ccc(CN2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 22785166 DWWZVLQUISEMJZ-VWLOTQADSA-N 428.511 4.195 30 40 IIEB COc1ccc(CCN2Cc3c(/N=C/c4ccc(O)cc4O)cccc3C2=O)cc1OC 100308721 WJIBKMPFGBUXDG-VULFUBBASA-N 432.476 4.064 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc(Br)c2)no1 101101625 XSTIFXQJQKDGJX-GHNGSUTGSA-N 439.265 4.372 30 40 IIEB NC(=O)Cn1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)c2ccccc21 107968574 DYSJZILPISESEM-IDUWFGFVSA-N 445.331 4.325 30 40 IIEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1 409054712 VXDSSASCRUZNCA-CYVLTUHYSA-N 435.501 4.113 30 40 IIEB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409201672 XEQNQMSZPUESES-XKZIYDEJSA-N 439.471 4.239 30 40 IIEB CC(=O)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409292411 GSEHYQGWJGBBJI-UHFFFAOYSA-N 428.286 4.090 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 409319382 FFOPTMXUCVUYIP-CQSZACIVSA-N 439.313 4.457 30 40 IIEB CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2OC)cc1 2326389 YIDBQQUYKJJXPV-KIQCMGJBSA-N 435.977 4.487 30 40 IIEB C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 3273661 LDCLYRVYZVSKJP-HNNXBMFYSA-N 431.627 4.119 30 40 IIEB C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCCC3 3421217 MZQYOKMYKBUEHZ-UHFFFAOYSA-N 439.606 4.419 30 40 IIEB C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 8861271 VLHJICDZDXSRLL-QFIPXVFZSA-N 433.533 4.440 30 40 IIEB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4)nc32)c1 9419056 ADIRDSGUJGMTQC-LGJNPRDNSA-N 426.480 4.244 30 40 IIEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O 59523121 RVPFMYYDLYJQIE-WSDLNYQXSA-N 448.545 4.049 30 40 IIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@H]12 61996965 YYNSVIHMXBJYSY-BBPVLXATSA-N 439.556 4.031 30 40 IIEB biogenic Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12 95101270 YXEZZISPGISJKW-KALUYTGESA-N 431.887 4.284 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O 409314525 GOUCJIWVBHGRSM-UHFFFAOYSA-N 430.302 4.098 30 40 IIEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C2=NCC(C)(C)S2)CC1 886092 CZAGCLBZINCWRO-UHFFFAOYSA-N 432.597 4.233 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 8985974 DXHZDIMQKNIVPX-MRJHHRETSA-N 438.911 4.460 30 40 IIEB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2Cc2ccco2)c1 9129531 HFCJGMPUXCHRRG-UHFFFAOYSA-N 429.505 4.497 30 40 IIEB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 9159413 LSGZBRFLYHCHTI-DSITVLBTSA-N 447.498 4.224 30 40 IIEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccncc1 12843338 PJYQQNGNJBOZLG-UHFFFAOYSA-N 434.550 4.380 30 40 IIEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc(OC)c1OC 13147156 KKDWWLXJDHYFLJ-FQEVSTJZSA-N 447.491 4.168 30 40 IIEB CCCCN1C(=O)[C@](NC(=O)c2ccccc2F)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 13514049 VPACUJBKOGGFQQ-NRFANRHFSA-N 440.437 4.142 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccn2)cc1F 13732460 PBZPYLWCGXXFKM-SFHVURJKSA-N 439.468 4.086 30 40 IIEB Oc1ccc(Br)cc1/C=N\CC/N=C\c1cc(Br)ccc1O 100082057 DBVLIZGESZLWBW-QJUDHZBZSA-N 426.108 4.161 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1 105509623 SRNMEHJLNUDWHV-MDPPUERRSA-N 425.282 4.240 30 40 IIEB C=CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1OC 409282365 OHXZBXUGVHOWEF-UHFFFAOYSA-N 442.313 4.177 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OCC)c1 409313780 PLGAYDQAIKYAEZ-UHFFFAOYSA-N 430.302 4.098 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3 641571 KWMKAZHYELMOFB-UHFFFAOYSA-N 441.578 4.262 30 40 IIEB O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1Cl 6446332 RHTPYSQYUIKPTC-IWGBCORSSA-N 425.868 4.183 30 40 IIEB C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc2c1=O 8692322 IGBLANSPTWHJBC-UHFFFAOYSA-N 436.562 4.052 30 40 IIEB N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8844467 YLPCABRQJRJPEP-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(F)c1 9289913 COQHABXJRPPEKA-CYBMUJFWSA-N 426.473 4.118 30 40 IIEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O 9484794 INVQBBQUGYDDIR-JOCHJYFZSA-N 431.492 4.468 30 40 IIEB Cc1cc(C)nc(N/C(=N\C(=O)c2ccccc2C)NCCc2c[nH]c3ccccc23)n1 10075192 LHWWUUGDBGAXMS-UHFFFAOYSA-N 426.524 4.324 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(C(=O)O)cc1 11990725 AZNFYLBSRJSPBC-LWYOUWALSA-N 443.912 4.185 30 40 IIEB Cc1ccc(-c2ccsc2C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 14168189 BFEDEGRZXZQAAG-UHFFFAOYSA-N 439.562 4.446 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 18044983 GBZJQBLPWIMZPE-JOCHJYFZSA-N 432.451 4.398 30 40 IIEB C=CCN1CCN(C(=O)c2ccccc2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015481 RHOVOTNRGFHGOV-RUZDIDTESA-N 425.532 4.078 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC 19629815 XBEFAEHXEPAAHX-JLCFBVMHSA-N 439.533 4.300 30 40 IIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccnc4)nn32)cc1OC 32906110 XZAUUMYUNCJNQE-NRFANRHFSA-N 431.496 4.015 30 40 IIEB C=CCn1c(S)nc2cc(C(=O)Nc3cccc(-c4nc(C)c(C)o4)c3)ccc2c1=O 40156103 OSIQDXMMIKSLGA-UHFFFAOYSA-N 432.505 4.395 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1cccc(OC)c1 100951285 LNOKVOVPIBGMOS-GOSISDBHSA-N 441.553 4.231 30 40 IIEB CC(C)c1ccccc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101316613 UQFXTULWFMQZHC-LPDJZZSPSA-N 434.627 4.382 30 40 IIEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)S2)cc1 408766957 XTXXLLMGZKXHGI-YVLHZVERSA-N 446.912 4.266 30 40 IIEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 816074 DYVOCACGXDLVQB-HXUWFJFHSA-N 429.358 4.430 30 40 IIEB Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccccc3C)C2=O)cc1 1623327 QFCSQLYOGAWQTC-YYADALCUSA-N 428.517 4.436 30 40 IIEB COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)cc(OC)c1OC 2225154 SUQVBOKBKLZOSC-UHFFFAOYSA-N 445.566 4.041 30 40 IIEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1 3417137 SPLUXRNWQGQJLZ-UHFFFAOYSA-N 442.515 4.029 30 40 IIEB CC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 8777377 PUZCPBKGDJIDRS-XDQFEMHDSA-N 432.549 4.306 30 40 IIEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cc(OC)c(OC)c(OC)c1 12654577 JMJOEJOMFZOOBD-UHFFFAOYSA-N 443.887 4.244 30 40 IIEB CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccccc2)cc1 13756974 IBMKAAKWKAOBCL-OVBDPADQSA-N 443.598 4.448 30 40 IIEB Cc1ccccc1NC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(F)cc1 15239949 VQKDNTOYVVXZCN-UHFFFAOYSA-N 434.496 4.206 30 40 IIEB CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504360 MUPMHDASJHXSTR-YPIGHFSNSA-N 444.578 4.126 30 40 IIEB Cc1cccc([C@@H]2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@@H]2COS(C)(=O)=O)c1C 32641661 YEECGHCGMDONKV-MOXGXCLJSA-N 443.348 4.317 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1 101288033 VLKIYDABHDOUBF-HOGKFDNTSA-N 430.435 4.412 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2Cc2ccccc2)cc1 104144572 WNEQPWKSQDJDRG-HOGKFDNTSA-N 444.443 4.225 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)c1 225939108 XMQDJTNLEAPQKF-UHFFFAOYSA-N 447.560 4.047 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 409334974 YKAAPMGTXDIMJG-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(C(=O)O)o1 409386033 QLOOEDHCWBQAHL-MFKUBSTISA-N 436.464 4.153 30 40 IIEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)cc1 1294931 JLQKXYXRBBDIJB-MZJWZYIUSA-N 436.475 4.315 30 40 IIEB C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(Br)cc1 12654778 IADKBINJKWEAMD-UHFFFAOYSA-N 448.342 4.184 30 40 IIEB C=CCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 12977302 MCPNBUKWESWCFR-IBGZPJMESA-N 435.461 4.019 30 40 IIEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1O[C@H](C)C(=O)O 15012646 OINMCXDJYYGSGJ-OTWJJXBCSA-N 446.912 4.482 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 15229346 LBAJQQNSBUZYPU-IZKNWDKVSA-N 428.517 4.132 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC 19629811 XBEFAEHXEPAAHX-FPTDNZKUSA-N 439.533 4.300 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccncc1 20595363 DBNJYQVHSZBJRV-CYFREDJKSA-N 432.520 4.405 30 40 IIEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(C)c(C)c2)c2c(Cl)cccc21 32102596 MEMWPNAHGRCYMF-XMMPIXPASA-N 430.895 4.400 30 40 IIEB Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C 32913168 YBDJNZCDLWAUDA-UHFFFAOYSA-N 437.477 4.170 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102600657 KSAVKERUYVHXDR-MRJHHRETSA-N 448.431 4.208 30 40 IIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)s1 107643670 OLCSOAQQIVJOCG-YJRZJZHCSA-N 425.491 4.477 30 40 IIEB CCOC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218225530 RZZDXXQMEMTDTL-AABGKKOBSA-N 434.355 4.244 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218668041 XAYKCJONAIAFOJ-JQVVWYNYSA-N 449.956 4.051 30 40 IIEB C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 408701605 AYEYKWFKBYBLFI-UHFFFAOYSA-N 428.554 4.233 30 40 IIEB COc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCOC(C)C 408702768 QQCADXXTRCXNNW-DKUDOZJNSA-N 435.520 4.488 30 40 IIEB COc1cc(/C=N/Nc2nc(C)c(C)s2)ccc1OS(=O)(=O)c1ccc(C)cc1 408958404 YNYARFYUQJNWCS-CIAFOILYSA-N 431.539 4.291 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c1O[C@@H](C)C(=O)O 409225239 KCZBWDNZBTUSGS-DZBQEORWSA-N 426.494 4.056 30 40 IIEB O=C(C[C@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1cccc(C(F)(F)F)c1 2546209 OFLXDOGSBQALAP-NXXNCQRDSA-N 446.454 4.321 30 40 IIEB C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(C(C)(C)C)cc1 2625407 NELBLIOEUYKIBV-UHFFFAOYSA-N 432.553 4.283 30 40 IIEB C=CCn1c(SCC(=O)NCCCc2ccccc2)nc2cc(Cl)ccc2c1=O 2656489 RIWIWFYPKHHRNO-UHFFFAOYSA-N 427.957 4.077 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(C)c(C)c3)NC)C2=O)cc1 6078087 QWOGUGSKXWQHPI-HXUWFJFHSA-N 425.554 4.364 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)c(OC)c1OC 12348497 ZFJLXRAFDOELCU-IBGZPJMESA-N 447.491 4.168 30 40 IIEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)cc1O 12469231 HGAOLVPJGRZCBR-IDUWFGFVSA-N 445.294 4.271 30 40 IIEB Cc1sc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C 12803809 LMXINFFLTUZLOQ-OAQYLSRUSA-N 432.615 4.337 30 40 IIEB C=CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015409 PAXRTGFYYBGQAG-CLJLJLNGSA-N 446.591 4.328 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(N(C)C)cc1 24193018 UTTZTCFQKUMNNF-QHCPKHFHSA-N 447.535 4.029 30 40 IIEB O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1 101062658 DWPMSYYRORVQNN-WOOAAIBNSA-N 435.277 4.470 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 102489268 PDCROGCURBDSNZ-ZHHPLPSFSA-N 436.552 4.239 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c(OC)c1 102882337 DALHPEHIOQKNMU-HOGKFDNTSA-N 433.460 4.227 30 40 IIEB Cc1cc(C)nc(/N=C(\NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)n1 2229811 GHUQHYSRHBXZGM-UHFFFAOYSA-N 446.942 4.478 30 40 IIEB Cc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 2343506 XPRKWCWSXGNDJB-JFLMPSFJSA-N 426.524 4.420 30 40 IIEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=S)Nc2ccccc2)cc1 3170741 ZFVWEEYOTRKFGR-PXLXIMEGSA-N 425.535 4.083 30 40 IIEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 9110754 WHILNVUQKCINJS-KOSHJBKYSA-N 440.503 4.378 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)c(O)c2)cc1OC 9576788 RKDCUJJNBIDSMH-WNSKOXEYSA-N 448.475 4.370 30 40 IIEB O=C(NOC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1 12561706 QUDMSYGNYSYGPT-UHFFFAOYSA-N 449.410 4.078 30 40 IIEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 12564064 RTQYTOZUBODTHX-QVKFZJNVSA-N 447.008 4.056 30 40 IIEB CCCCN(CCCC)CCCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 12864620 XACOJSKEQRDALU-WIAZEZMVSA-N 434.665 4.395 30 40 IIEB biogenic C=CCOc1c(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cccc1OC 15912395 UEYAPMRZHXVTJE-ATVHPVEESA-N 427.503 4.364 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 19861077 HUPJXXWSSMFARX-SFHVURJKSA-N 448.972 4.085 30 40 IIEB O=C1C[C@@H](c2c(F)cccc2Cl)[C@H](n2cncn2)C(O)=C1[C@@H]1NCCc2ccccc21 20405837 ADLQZXHMGGBTEF-ARBPTSGCSA-N 438.890 4.067 30 40 IIEB CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 102760194 WNFITYMNYKCNAY-RBZQAINGSA-N 439.471 4.008 30 40 IIEB CCc1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 409216668 NOWJSRHRHOTJNH-KEBDBYFISA-N 439.249 4.076 30 40 IIEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F 8445424 JPRSJZMRMYJBST-HSZRJFAPSA-N 442.437 4.408 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)o1 8845846 LTEONIDLDAZDQN-IVZQSRNASA-N 430.460 4.085 30 40 IIEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccc(OC)cc4)nn32)cc1OC 12948479 ZYOQTQKSTDREAO-QHCPKHFHSA-N 446.507 4.383 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 13845583 FTXPWQHWVUKGIA-UHFFFAOYSA-N 438.553 4.345 30 40 IIEB COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)S2)cc1 14008753 VCFWTJGYSBKSIT-GZTJUZNOSA-N 432.343 4.415 30 40 IIEB C=CCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3ccccn3c2=O)SC1=S 16732611 AQEDDSOGXFJJDB-AQTBWJFISA-N 448.573 4.002 30 40 IIEB N#CC(C#N)=c1s/c(=C\c2ccc(-c3ccccc3Cl)s2)c(=O)n1-c1ccccc1 32906708 LZHBRVMNGOPENX-MTJSOVHGSA-N 445.956 4.308 30 40 IIEB COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc12 59514394 AXKLAPCTIKLXOP-NLRVBDNBSA-N 445.571 4.460 30 40 IIEB COc1ccc(N2C(=O)[C@H](C)S/C2=N/S(=O)(=O)c2ccc3ccccc3c2)cc1 100975282 KAMSXCUDWKCLMN-OXBTWTFQSA-N 426.519 4.062 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1 222323348 COQFUICHZXAQKY-QDLRKWBQSA-N 432.907 4.306 30 40 IIEB COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4ccc(F)cc4)c3ncn2n1 9341833 ZWWUEFPKEOHZFG-KKMKTNMSSA-N 444.470 4.383 30 40 IIEB N#Cc1oc2ccccc2c1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 9584189 IMLPPDKKJBSTOD-UHFFFAOYSA-N 436.518 4.212 30 40 IIEB Cc1ccccc1/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1 15133635 RRSHZLNBPGWWJP-YZSQISJMSA-N 439.523 4.359 30 40 IIEB COc1ccc(-c2nc3n(n2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1OC 17242729 ADNCYQPMAXSRJB-OAQYLSRUSA-N 431.496 4.015 30 40 IIEB C=CCN1CCN(C(=O)c2c(C)noc2C)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19580087 WIBXALTUCINPDG-DEOSSOPVSA-N 443.547 4.288 30 40 IIEB N#Cc1c(N)nc(SCC(=O)NCc2ccc(Cl)cc2)c(C#N)c1-c1cccs1 20066017 GZFHJRKGLQOGHN-UHFFFAOYSA-N 439.953 4.198 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 102570180 OQMFSADNRWICOI-MNWMYKRDSA-N 433.898 4.133 30 40 IIEB O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 102890638 QFDVISLOPRBRRG-NHFXJNLRSA-N 445.387 4.129 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)NC1=S 231389623 VGJPEBQHKSGHTN-LICLKQGHSA-N 447.343 4.385 30 40 IIEB C#CCOc1cccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)c1 1531238375 KRVZIIQQCWAZHH-BUVRLJJBSA-N 438.325 4.396 30 40 IIEB CCOc1ccc(-n2c(S[C@@H](C)C#N)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 3441731 APMBTAWICBJZSY-AWEZNQCLSA-N 440.525 4.363 30 40 IIEB COc1cc(C#N)ccc1OCC(=O)Nc1ccc(Br)cc1Br 3447780 SJLRNLSHVFLHNW-UHFFFAOYSA-N 440.091 4.109 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 4092708 RDPICVSSYFDXPZ-JOCHJYFZSA-N 430.460 4.326 30 40 IIEB N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O 8382669 XZWBEFJFPTVWRC-UHFFFAOYSA-N 443.937 4.295 30 40 IIEB C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1C1CCCCC1 9255291 GUYNABGBDSYGGT-INIZCTEOSA-N 439.585 4.368 30 40 IIEB C=CCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9583463 QVHSYGCFTFBPQN-HNNXBMFYSA-N 431.627 4.264 30 40 IIEB COc1ccc(Br)cc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@H]2C1(C#N)C#N 16039484 VUSNCTCZOOUHEM-BHDDXSALSA-N 448.320 4.448 30 40 IIEB Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18200657 JSMQERGMOKIAOP-PIGZYNQJSA-N 431.443 4.356 30 40 IIEB C=CCSc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C 29785352 BKDGSGFWKPFZCO-XMMPIXPASA-N 435.549 4.292 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccccc1F 33725867 LTGRKJSSRCIJNM-UHFFFAOYSA-N 427.461 4.218 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 102369058 DSIUMCIWEABZPI-ZHHPLPSFSA-N 428.488 4.491 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1O 409072143 ISLPHCPQMUHEOU-LICLKQGHSA-N 440.883 4.148 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(OCc2ccccc2Cl)c1)[C@@H]1C[C@@H]31 409077846 GCEUJZOXGSDEAD-JHSBMOBLSA-N 432.907 4.306 30 40 IIEB COC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409401957 FUKMBUMNNSDMTD-UHFFFAOYSA-N 447.878 4.151 30 40 IIEB CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12 2361540 YAIAPYWVGYBSRY-ZKJHFGPLSA-N 425.496 4.059 30 40 IIEB COc1ccccc1N(CCC#N)C(=O)COC(=O)C(c1ccccc1)c1ccccc1 3416816 AVHQRYRMXCWNOS-UHFFFAOYSA-N 428.488 4.317 30 40 IIEB Cc1cccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)c1C 9252969 FZERYFPKWPLMHG-JOCHJYFZSA-N 442.475 4.445 30 40 IIEB COc1ccc(OCc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccccc2)cc1 13572808 BYYMGWFOLDGZSI-JOCHJYFZSA-N 442.475 4.099 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19015229 MDWDKDLVXSPRKW-RUZDIDTESA-N 425.532 4.078 30 40 IIEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccnc3)sc2c1 27988071 LWFYIVQCIDOKTR-IBGZPJMESA-N 447.472 4.384 30 40 IIEB C=CCn1c(SCCCn2c(=O)oc3ccccc32)nc2cc(Cl)ccc2c1=O 58183373 YJZNYODQAVNVTB-UHFFFAOYSA-N 427.913 4.326 30 40 IIEB COC(=O)C[C@H](c1ccc(C#N)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114339 NZJZYZUUGZACRK-GOSISDBHSA-N 441.439 4.438 30 40 IIEB biogenic COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)c1 408702827 SZPGNFIHUPXOLX-HXUWFJFHSA-N 445.537 4.159 30 40 IIEB N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409226497 UKUYVLSZVWBDBT-RQZCQDPDSA-N 427.279 4.240 30 40 IIEB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O 409353360 JNWXCKIMEGPSJR-ZDLGFXPLSA-N 441.896 4.226 30 40 IIEB N#Cc1nc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)oc1N1CCCCCC1 9158738 ONVKXNGIADQYLX-NBVRZTHBSA-N 438.578 4.371 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C(=O)O)cc2)cc1 9361057 UXDHNBUDOVXZFF-JBCNATCCSA-N 429.428 4.020 30 40 IIEB C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1c(F)cccc1Cl 12874186 WQBSAGOTPSKQGS-LJQANCHMSA-N 444.919 4.017 30 40 IIEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)cc1OC 32501354 CFAWGUBKWHHEPK-RMORIDSASA-N 444.487 4.376 30 40 IIEB C=CCN1CCN(C(=O)c2ccc(C)s2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O 72351766 NHESKLZHFQIWKP-JOCHJYFZSA-N 431.561 4.200 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 102797477 ASEACWVWSUBRFR-WOOAAIBNSA-N 435.505 4.180 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)[C@@H]1C[C@H]31 222350121 HFROJLWGUORVJS-HPYLMFMWSA-N 432.907 4.306 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@@H]2CC[C@@H]2[C@@H]4CC[C@H](O)C[C@@H]4CC[C@@H]32)cc1 253617449 NPHBRGQDPLDKJW-GIMUHGSJSA-N 430.614 4.253 30 40 IIEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1Cl 408782553 IFJDEWDSVJUPHK-WYMPLXKRSA-N 425.872 4.256 30 40 IIEB Cc1cc2c(c3c1C(=O)/C(=C/c1cccnc1)O3)CN(C[C@H]1CCCN3CCCC[C@@H]13)CO2 1613965984 DSLAGUKRSMICTB-AODXJHJZSA-N 445.563 4.423 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1 9306123 LWAHRIJIOVPZPP-UHFFFAOYSA-N 428.945 4.348 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)cc1OC 9423018 YMTNIEFCKDNMIT-FMCGGJTJSA-N 430.460 4.067 30 40 IIEB COc1cc(Br)c(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc1OC 11334708 XPLFAAHQISBQLV-VOTSOKGWSA-N 432.314 4.199 30 40 IIEB CNC(=O)c1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 12521386 ZFBQLARXHSAPOZ-FRKPEAEDSA-N 434.517 4.052 30 40 IIEB COC(=O)c1c(/N=C/c2cc(Cl)cc(Br)c2O)sc2c1CCN(C)C2 19995639 GDJYUFXWOXJJRW-IFRROFPPSA-N 443.750 4.395 30 40 IIEB CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C2(c3cccc(Cl)c3)CCC2)c1 58407576 JCMKFQBDEHDGPI-LKUDQCMESA-N 445.972 4.213 30 40 IIEB CCN(CC)c1ccc(/C=N/N=C2/S[C@H](CC(=O)O)C(=O)N2c2ccc(C)cc2)cc1 59475408 POVBGMRVWIGWNR-LYZKCDNOSA-N 438.553 4.154 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 220718568 WBOYDWFSJKYHAU-LJQANCHMSA-N 436.961 4.397 30 40 IIEB C=CCN(Cc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1)S(=O)(=O)c1ccc(C)cc1 224478166 ZNEIWWKMTIVWIA-KIFXHHALSA-N 438.593 4.290 30 40 IIEB COc1ccc(C(=O)O/N=C(/Cc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1[N+](=O)[O-] 408722099 DOEMCUDKLPDJRZ-NMWGTECJSA-N 435.392 4.315 30 40 IIEB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc12 3235638 AEGJRZHHHFFUQV-UHFFFAOYSA-N 444.516 4.499 30 40 IIEB N#CCCN(C(=O)COC(=O)/C=C/c1cccc(Br)c1)c1ccc(F)cc1 9464618 SWIRGLVZDXHECZ-BJMVGYQFSA-N 431.261 4.091 30 40 IIEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 9639281 FGRKMXMTDKKBLJ-UHFFFAOYSA-N 442.471 4.030 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1nc2ccccc2[nH]1 12347003 WLLXHIXVIBYYRK-FQEVSTJZSA-N 425.492 4.243 30 40 IIEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)S/C1=N\c1ccc(Cl)cc1 13095800 LXPDZJVQBZEZRJ-JVKVFPDQSA-N 428.945 4.101 30 40 IIEB N#Cc1c(-c2ccccc2)nc2n(c1=O)CN(c1ccc(Br)cc1)CS2 13687862 MBOBUJHDRNVMMH-UHFFFAOYSA-N 425.311 4.072 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1nc(C)cs1 14133410 HETSKNVVQSWZPM-UHFFFAOYSA-N 429.571 4.101 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC 20633238 YIJRYQBGHVNTBD-FQEVSTJZSA-N 435.480 4.080 30 40 IIEB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccccc1SCC#N 22158661 IAFSRNCVAMDAFD-OUKQBFOZSA-N 446.532 4.300 30 40 IIEB N#Cc1ccccc1OC(=O)c1cc(Br)ccc1I 28883748 PIVVEAQQQXPKBO-UHFFFAOYSA-N 428.023 4.145 30 40 IIEB O=C1O[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1 61965928 YNSAYQQRWYZWMG-UQQIOGDDSA-N 434.452 4.045 30 40 IIEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102886550 MQDONNGRTVMOAT-YDJIHCHBSA-N 445.387 4.129 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102926423 CBEWQWXOZZPUPQ-HOGKFDNTSA-N 449.507 4.085 30 40 IIEB C=CCOc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)c1 224044314 DGNWINAWOKHVSL-UHFFFAOYSA-N 438.505 4.313 30 40 IIEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CCCC2=O 408895479 HVMAJGBWVCIKEF-UHFFFAOYSA-N 431.916 4.114 30 40 IIEB N#Cc1c(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)sc2c1CCCC2 3335980 TUULPIRROMGKOB-UHFFFAOYSA-N 426.501 4.450 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2/C=N/c2nc3ccccc3n2C)cc1 6088927 UVVIUSMRFMCHQX-OEAKJJBVSA-N 449.492 4.341 30 40 IIEB C=C(C)COc1ccc2c(C)c(CC(=O)N(C)[C@@H](C)[C@@H](O)c3ccccc3)c(=O)oc2c1C 8764447 CWAHKKBFCQLJPC-UQBPGWFLSA-N 449.547 4.488 30 40 IIEB biogenic C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 8818062 LJAJTLHQQMKVTD-NXLSWJSLSA-N 448.563 4.323 30 40 IIEB O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)c1 9328724 AFNZQDRNNBDODU-KEBDBYFISA-N 425.861 4.068 30 40 IIEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 11866189 PPSBORBPBJBLDW-JJFYIABZSA-N 446.411 4.268 30 40 IIEB biogenic O=C(C[C@H]1S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(F)cc1F 15231898 ZJOKQCHHQVHDGQ-CQSZACIVSA-N 429.370 4.232 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1 20219851 WYVDNFIMSGLOSX-QFIPXVFZSA-N 448.519 4.362 30 40 IIEB CCOc1cc(C#N)ccc1OCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 29148252 MAKQMTMMVUTPCF-UHFFFAOYSA-N 439.493 4.115 30 40 IIEB COc1ccc(C(=O)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)cc1OC 35313848 REYVLSOCPNCKIY-UHFFFAOYSA-N 444.535 4.093 30 40 IIEB N#Cc1ccc(CCC(=O)N(C[C@H]2CCN(Cc3ccccc3)C2)CC(F)(F)F)cc1 72304629 GJRRHFWMLUNFRL-QFIPXVFZSA-N 429.486 4.404 30 40 IIEB COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N\c2cccc(C(F)(F)F)c2)S1 100294589 NFRBCGMNNCSQIX-KGWRKDBXSA-N 437.443 4.304 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)O)cc3)[C@@H]2c2ccccc2)cc1 104106666 MRWYOYBBMJBIBA-JBCNATCCSA-N 429.428 4.020 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 104130383 WALQGOWJAIVHLY-MRJHHRETSA-N 430.416 4.230 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1F 107683958 MENNJXKMSHYNKB-UHFFFAOYSA-N 427.461 4.218 30 40 IIEB COc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c([N+](=O)[O-])cc1O 408730110 NJPPXHPFKRGQEW-QFSHWATDSA-N 427.232 4.330 30 40 IIEB COc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)ccc1OC(C)=O 408762107 JDHWMCXPBKYRQU-YVLHZVERSA-N 447.310 4.275 30 40 IIEB N#CCOc1ccccc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 408815719 RVGFSIOVCWOVHF-UHFFFAOYSA-N 439.496 4.337 30 40 IIEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Cl)c1O 409131890 PIIXAUHWMRKEBH-DHDCSXOGSA-N 437.304 4.498 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409334418 XRDLPOUXKGVOIK-SFHVURJKSA-N 449.580 4.303 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1OC 604404814 GOQQBYGRCBTMND-JGVLGKFESA-N 444.439 4.467 30 40 IIEB biogenic COc1cc(C#N)ccc1OCCCC(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 608874902 HHOGEUORLAOING-UHFFFAOYSA-N 446.385 4.433 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 872719 MLQBHOYBDZTDIK-WNSKOXEYSA-N 439.533 4.300 30 40 IIEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(N2CCCC2=O)cc1 8881380 XSNCDFUNDMTYPG-UHFFFAOYSA-N 429.270 4.065 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)COc2ccccc2Cl)n(C2CCCC2)c1C 10428965 ONQZLABMHUFGEC-UHFFFAOYSA-N 429.904 4.306 30 40 IIEB CC(=O)N1CC2(CCN(C(=O)CC3=C(c4cccs4)CCC3=O)CC2)Nc2ccccc21 12086165 NUQSNQAWMJEIGX-UHFFFAOYSA-N 449.576 4.095 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@@H]2c1ccco1 13576320 DJICSGXYKBHMPN-OAQYLSRUSA-N 426.476 4.476 30 40 IIEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 14605425 FYHMJBMDMKQJSL-AREMUKBSSA-N 447.579 4.456 30 40 IIEB CCNC(=O)NC(=O)[C@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 18025984 IMWHJUHWHUIQJT-VIFPVBQESA-N 428.461 4.027 30 40 IIEB N#C[C@@H](C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccn1 32682229 YWZOVAFQUUWUJT-MRXNPFEDSA-N 429.860 4.165 30 40 IIEB COc1cccc(/C=C/C(O)=N/S(=O)(=O)c2cc(Br)ccc2C)c1OC 95351150 JDMXYAUBDZLEPP-CSKARUKUSA-N 440.315 4.133 30 40 IIEB COC(=O)/C=C1/S/C(=N/c2ccccc2OC)N(CCc2c[nH]c3ccccc23)C1=O 101379902 NUCSEUFQORNGJL-OYPKHVMMSA-N 435.505 4.039 30 40 IIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S1 409079106 JVMCFGSRDSXCRX-WQLSENKSSA-N 430.309 4.047 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1C)OCO2 409310881 XCTIZBAIHHXYMQ-UHFFFAOYSA-N 428.286 4.031 30 40 IIEB CCCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12 2253354 OKPWZEHSIUIDLK-WKULSOCRSA-N 439.523 4.450 30 40 IIEB CCCOc1c(Cl)cc(/C=C/C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1OC 9254089 PHLAYPLZGVNWBR-NFAHFFEMSA-N 448.928 4.335 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9272272 BFLRNQUESCXFIC-HKUYNNGSSA-N 442.855 4.006 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O 9370560 NBRMJHJNSBUKRI-NRFANRHFSA-N 446.415 4.092 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1nccs1 9428146 NIZYCRSPBUOLBT-JZOCYPIKSA-N 440.472 4.308 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 9461894 OIFUCSSUPRRPCC-JOCHJYFZSA-N 430.460 4.272 30 40 IIEB C=CCn1c(=S)[nH]c2cc(C(=O)N[C@@H]3CCSc4c(F)cccc43)ccc2c1=O 12622122 GERXUXSXASUJBD-MRXNPFEDSA-N 427.526 4.351 30 40 IIEB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Oc1c(C#N)c(C(F)(F)F)nn1C 12953432 FDCJCWZIZPJQJL-UHFFFAOYSA-N 428.729 4.286 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2cc3ccccc3[nH]2)n(Cc2ccc(F)cc2)c1C 16666369 PUAUREJFXXEBQZ-UHFFFAOYSA-N 444.466 4.441 30 40 IIEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 57473513 YBUKOWWKNOVNNV-UHFFFAOYSA-N 446.557 4.303 30 40 IIEB O=C(O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 95670084 JEDHLIXWSMGAEZ-REOHCLBHSA-N 430.063 4.377 30 40 IIEB C=CCn1cc(Br)c(NC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)n1 95996416 HHBPFVSEBPRNTR-MRXNPFEDSA-N 435.322 4.218 30 40 IIEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 408897202 IEKMJZLPCXBCRQ-CIAFOILYSA-N 444.878 4.286 30 40 IIEB CCc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1 409023138 MWTAIGUBHZWTEN-UHFFFAOYSA-N 433.533 4.149 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F 409295192 QDGIIMCXWAGZNN-UHFFFAOYSA-N 443.320 4.343 30 40 IIEB CCOC(=O)/C(C#N)=N/Nc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1OC 3162764 HSMBPCNYTSWLCU-PCLIKHOPSA-N 435.267 4.109 30 40 IIEB COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCCCC3)c3ccccc23)cc1OC 8430709 RBEYGDNZDJTZAR-RSNBEDGSSA-N 448.563 4.401 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 8836370 ULWGUWGOWDXLJD-OAQYLSRUSA-N 432.501 4.486 30 40 IIEB Cc1cc2nc(NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c3ccccc3n2n1 40149294 AOVXYGMNMLVNOH-UHFFFAOYSA-N 440.486 4.014 30 40 IIEB CCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)[C@@H](C)c1ccc(C#N)cc1 62580739 IZIMUOVRMJWUAL-IBGZPJMESA-N 439.581 4.265 30 40 IIEB CC(=O)c1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 100006144 KOTCFSFDFVNXBF-YYDJUVGSSA-N 427.420 4.016 30 40 IIEB Cc1cc(I)ccc1/N=C\c1ccc(OCC(=O)O)c(Cl)c1 408858336 YHWRTRDAHWIUTM-UWVJOHFNSA-N 429.641 4.467 30 40 IIEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408898266 POTUWMXLUPGFAL-UHFFFAOYSA-N 437.536 4.320 30 40 IIEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O 409158066 XFNIGNDCRNBEBY-NDENLUEZSA-N 430.445 4.494 30 40 IIEB Cc1ccc(Cn2cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c3ccccc32)cc1 409368654 GQGBFMRLTOXOFL-SHCYKBNNSA-N 435.527 4.385 30 40 IIEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1 1445561 WRUAZECIHZRMLX-GOSISDBHSA-N 443.425 4.055 30 40 IIEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C#N)cc1 2790058 WYXRKIMXWHRTBY-BHGWPJFGSA-N 429.452 4.279 30 40 IIEB N#Cc1c(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 3224311 YQMJYBWQXBHWSP-UHFFFAOYSA-N 439.320 4.366 30 40 IIEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc(Cl)c1 3245909 OPNKBIMYEMHDBW-AXGZSLOOSA-N 443.956 4.479 30 40 IIEB CC[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O 8834230 SIQKMLGFHQNHEH-UHHPSXQGSA-N 439.356 4.052 30 40 IIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1 9043452 YDZKPTJMOGNMAR-JBCNATCCSA-N 440.565 4.076 30 40 IIEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 9358707 MKRJZAJTMIZFQE-OAQYLSRUSA-N 430.416 4.386 30 40 IIEB COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13552061 JGZRINNKRWTTRN-VGSWGCGISA-N 430.460 4.433 30 40 IIEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccccc1 13757010 RCCNQVRRRBCYSX-VYVDHXHBSA-N 430.555 4.391 30 40 IIEB CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(OC)cc3)c2C#N)cc1 20025862 LSUPCLZMEBAHME-UHFFFAOYSA-N 444.516 4.456 30 40 IIEB Cc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(C(=O)NCc3ccccc3)s2)n1 29589865 JZQCZZQGQWXUBN-UHFFFAOYSA-N 449.483 4.354 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 72391034 BOMWXOIMBDBJRF-AREMUKBSSA-N 439.559 4.007 30 40 IIEB CCCCn1cnc2c(c1=N)[C@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)O2 101118942 HQNIWZHNBFWAOC-HXUWFJFHSA-N 437.540 4.347 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1Cl 102874447 OIBGPXGLJCRTKR-LFVOPCPISA-N 448.972 4.174 30 40 IIEB C=CCN(c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1)S(C)(=O)=O 225073773 ZVXJLCQADKTKJR-UHFFFAOYSA-N 443.750 4.307 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 409295915 RZFSPOSSPZHZHM-UHFFFAOYSA-N 427.121 4.174 30 40 IIEB O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccccc1Br 2365925 ZUNBCCSJIMEFTE-UHFFFAOYSA-N 429.295 4.452 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1ccncc1 3385894 KRZBAEKHIANAEU-LJQANCHMSA-N 437.569 4.098 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 8857518 YJRVYTFYWPFVFT-RBZQAINGSA-N 438.480 4.002 30 40 IIEB COc1ccc(Br)cc1/C=N/n1c(-c2ccc(N(C)C)cc2)n[nH]c1=S 9013378 WBSBZLMPWBYEQL-RGVLZGJSSA-N 432.347 4.327 30 40 IIEB Cc1nc2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccccc1 9158984 GERAHMVUAWBDPB-JVWAILMASA-N 430.471 4.474 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCO2 9290027 BOUOFFLUVMBBJA-UHFFFAOYSA-N 428.901 4.244 30 40 IIEB CCOC(=O)[C@@H]1CCCN(/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)C1 12529068 ZOVDMDUGIZMNSK-JQBIEYAESA-N 448.972 4.059 30 40 IIEB C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1csc(C)c1CC 17096649 UQMBVDJIUVBSIB-UHFFFAOYSA-N 429.596 4.425 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)S/C(=C/c4cccs4)C3=O)c2C#N)C1 33527779 VPLIKFVVQHHHFH-FNQVVVRFSA-N 443.575 4.481 30 40 IIEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2 100818305 STBSAECSVDKQLU-SIYHIIIASA-N 432.977 4.458 30 40 IIEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 101315156 VVKZNJYOSNGYJN-FBILQTODSA-N 444.981 4.051 30 40 IIEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102856805 YDIRQFHECVUFTQ-IBOXJLQUSA-N 441.852 4.331 30 40 IIEB COC(=O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409244606 GDIONUDHUJSEBX-VCHYOVAHSA-N 446.912 4.100 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2sc(C)c(C)c2c1=O 2397874 GZCSGZXGNSBISN-UHFFFAOYSA-N 445.566 4.009 30 40 IIEB COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 2784194 BBCMNOWTDKLDSA-XMMPIXPASA-N 433.504 4.285 30 40 IIEB Cc1ccc(/C=N/Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)cc1 8872663 JBLUZRDALSVHRD-YZSQISJMSA-N 439.523 4.359 30 40 IIEB Cc1nc(SCc2nc3ccccc3c(=O)n2CC#N)c2c3c(sc2n1)CCCC3 9128814 CCAJCRSHOLCSJT-UHFFFAOYSA-N 433.562 4.404 30 40 IIEB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C#N)cc2)c1 9580484 ABGPDQCKVDDQIJ-UHFFFAOYSA-N 435.505 4.034 30 40 IIEB C=CCN(C(=O)CSc1nnnn1C1CCCC1)c1nc(-c2ccccc2)cs1 12678598 HYFOCZVUCMOSJW-UHFFFAOYSA-N 426.571 4.223 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)cc(OC)c1OC 20633250 AGXCJDCVDSHFSE-NRFANRHFSA-N 435.480 4.080 30 40 IIEB CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O 97956246 APNJYMZQSPAQSD-IBGZPJMESA-N 437.588 4.272 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1 102886795 RAZMYHTVZSPYBK-JBCNATCCSA-N 427.472 4.071 30 40 IIEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2C)cc1Cl 408590248 OJIOWGTXNZUHAZ-DVNLOIAZSA-N 433.939 4.443 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 1529454238 LEAYBPKAWIRHFP-CSPTYYGKSA-N 439.490 4.216 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 8743854 LILDGWPPVPTUFT-HSZRJFAPSA-N 445.519 4.339 30 40 IIEB C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1 8845289 BQQXWKBYMJRMFU-DEOSSOPVSA-N 433.508 4.319 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 9272023 DKBSWNPLUYILGL-AZUAARDMSA-N 427.884 4.106 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 9482431 JIDMTQURZCJKAR-XKZIYDEJSA-N 438.457 4.088 30 40 IIEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 12411880 DKOVEWBVKAMIDN-PYGAFPFSSA-N 444.944 4.079 30 40 IIEB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc(C#N)c1 13150157 VHBODWZJHBIQNL-UHFFFAOYSA-N 441.896 4.273 30 40 IIEB O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc2ccccc12 13638866 MHARIWOXVIMPST-SSZFMOIBSA-N 430.489 4.239 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccc(Cl)c1 13805287 CMYQYHJPIPFYDU-UHFFFAOYSA-N 441.944 4.474 30 40 IIEB CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 16137221 NPYPLBZFNFHYNX-OCSSWDANSA-N 444.543 4.400 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(C)c(Cl)c2)cc1 100129474 IRJLYZFJOYIBJV-YJBOKZPZSA-N 438.911 4.132 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102504952 XVMZZNUQYBOAST-HOGKFDNTSA-N 437.536 4.451 30 40 IIEB Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1C[C@@H]1CCCO1 105758164 USOBGJVCIBNMHZ-PLBCWVTJSA-N 441.528 4.273 30 40 IIEB COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@@]12C 253500776 LISLGICORSJAKO-DRIANMHLSA-N 442.552 4.291 30 40 IIEB biogenic,in-vitro C=CCN1C(=O)N/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)C1=O 409138438 BTVPFPUNTHQGDR-KGENOOAVSA-N 429.432 4.406 30 40 IIEB COC(=O)c1ccc(COc2ccc(/C=N/n3cnc4sc(C)c(C)c4c3=O)cc2)cc1 2632433 BQHNIEFUHNBIOY-RPPGKUMJSA-N 447.516 4.323 30 40 IIEB CC(C)(C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4083677 PXMGRYNNBNVZGO-COJLFNMRSA-N 430.585 4.408 30 40 IIEB biogenic CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)c(C)c2)C1=O 8396268 CUEDSDBAWMTLJZ-UYRXBGFRSA-N 437.517 4.174 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(F)cc1 9270812 VUBVYMIXDCTQCN-WOOAAIBNSA-N 445.560 4.053 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1 9312729 CZTOUKJMMVXJQF-MWTRTKDXSA-N 426.472 4.184 30 40 IIEB COc1cc(Br)c(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc1OC 15544189 GJCLSSHJSIAEIH-CMDGGOBGSA-N 430.298 4.489 30 40 IIEB COc1ccc(-c2n[nH]cc2[C@H]2C/C(=C3/C(=O)C=C(C)OC3=O)Nc3ccccc3N2)cc1 102444811 NQRDOKUEFFCYFG-VLMSHNLISA-N 442.475 4.338 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 102771220 RQUDILXSBYUZPA-GOBYDPEUSA-N 440.499 4.069 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)NC1=S 408902208 LXOADEDFDVYVKB-RCCKNPSSSA-N 428.513 4.232 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 3073735 NMIPIPCJLJOSOJ-QHCPKHFHSA-N 438.568 4.320 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Cl)cc2c1=O 3369942 MLBRIDCNLMNQMW-LBPRGKRZSA-N 443.912 4.084 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)C(=O)Nc1nccs1 9263072 RRVJCPRCIGZFJR-OAHLLOKOSA-N 429.571 4.236 30 40 IIEB C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cc2ccccc2o1 9263876 FPIQGAOFPMUPQR-UHFFFAOYSA-N 426.527 4.022 30 40 IIEB O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9272980 WNFAKGISLOPBLZ-HXUWFJFHSA-N 445.387 4.286 30 40 IIEB N#Cc1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)cc1 9323200 UHCSEIFODNQFBO-WJDWOHSUSA-N 433.876 4.303 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)s1 9453607 GPFUCSWCHYKTKU-CYBMUJFWSA-N 433.511 4.244 30 40 IIEB COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccccc3Cl)nc2C#N)CC1 12418681 HHIUPBSZVXXACX-ZHACJKMWSA-N 448.910 4.341 30 40 IIEB CN(CCNC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1ccccc1 12545898 UKLATACXUXMMEQ-UHFFFAOYSA-N 444.560 4.155 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)cc1OC 13688447 DYPVBNXHZZXNIE-FMCGGJTJSA-N 430.460 4.067 30 40 IIEB C=CCc1cccc2cc(C(=O)Nc3sc4c(c3C(=O)NC3CC3)CCC4)c(=O)oc12 17098873 SZSLBZKGXFFAKA-UHFFFAOYSA-N 434.517 4.216 30 40 IIEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H](O)CN1CCOCC1 20506514 OEKDWPBZZIGFKL-NRFANRHFSA-N 431.561 4.072 30 40 IIEB CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23001913 HTRVSEMXVINUBO-UHFFFAOYSA-N 435.833 4.229 30 40 IIEB Cn1c(SCC(=O)Nc2ccccc2C#N)nc2c(-c3ccccc3)csc2c1=O 23126904 FYUWYGKUYLQVDO-UHFFFAOYSA-N 432.530 4.264 30 40 IIEB COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCc1cccc(C(=O)O)c1 59249243 SSSBUGAWHIGABA-OYKKKHCWSA-N 435.505 4.293 30 40 IIEB C=CC/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1c(F)cccc1Cl 105759751 YELDPHAZEIKFPX-OPCVBMCKSA-N 442.903 4.309 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 409297730 MFMRAGLFGRNVNE-UHFFFAOYSA-N 427.121 4.174 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O 409310945 XMIZQROKLYTDGO-ZDUSSCGKSA-N 443.345 4.326 30 40 IIEB N#Cc1c(NC(=O)COC(=O)Cc2ccc(Br)cc2)sc2c1CCCCC2 3320819 NOALQJHCIGLPRH-UHFFFAOYSA-N 447.354 4.376 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C(\O)N2Cc3cc([N+](=O)[O-])ccc3Oc3ccccc32)cc1 4108404 VLUGFOZWLVTDKK-UHFFFAOYSA-N 439.449 4.318 30 40 IIEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1 9851604 JKOKNNQTBNRNIL-JOGXUEJDSA-N 445.928 4.107 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1Cl 13127307 ORNDBZDPUWSXEW-FQEVSTJZSA-N 446.906 4.018 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccs2)cc1 13635786 ALKZDGMBTVLUJE-HXUWFJFHSA-N 428.554 4.067 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1)S(C)(=O)=O 22530375 YJPMJKBAIICOFC-DEOSSOPVSA-N 434.561 4.466 30 40 IIEB C[C@@H](Oc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1)C(=O)O 59248542 XAQHCEZVWPTQHI-FFCYNSPCSA-N 447.310 4.193 30 40 IIEB CC(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 101302295 QZXKIOKGPGJCTE-SFEJASTKSA-N 434.627 4.382 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 102513561 BAUMEUWZZHOAEJ-JBCNATCCSA-N 442.943 4.030 30 40 IIEB O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Br)cc1F 3362829 BNCMSUPOVKOAQX-UHFFFAOYSA-O 445.268 4.013 30 40 IIEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc12)N1CCCC1 10334060 GQLASQYGNBPFRV-HSZRJFAPSA-N 446.938 4.257 30 40 IIEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccccc1 12584784 SFBQCHKZSAWXCY-FYJGNVAPSA-N 430.873 4.495 30 40 IIEB N#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccc(F)cc4)CC3)cc2)c(F)c1 12843138 HCEBLAGJOIUCQB-UHFFFAOYSA-N 432.474 4.411 30 40 IIEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)cc(Br)c1O 13880843 UETSWBJJUDBBAF-MHWRWJLKSA-N 449.326 4.454 30 40 IIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 20006060 QFEOZEQOEIUKDM-UHFFFAOYSA-N 426.480 4.488 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 20059061 GLTQCIHVLZUHCT-BSEYFRJRSA-N 447.535 4.260 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F 20228947 IISPXDFUXPNRHL-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB Cc1cc(-c2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)n1 36470745 YKVVSZIRJQKNIN-KEBDBYFISA-N 428.246 4.274 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(OC(C)C)cc1 102882129 NGCIKXUZCXHETE-HOGKFDNTSA-N 440.540 4.220 30 40 IIEB C=CCOc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br 408903760 YNAWGAJAWMBRBA-YBEGLDIGSA-N 447.741 4.438 30 40 IIEB CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(Br)cc1 409015171 YUYNHHBZXJXWAU-QHOMEFQRSA-N 448.342 4.113 30 40 IIEB COc1ccc(Br)cc1/C=N/N=C1/SCC(=O)N1Cc1ccc(F)cc1 2352099 IYDHCCHSUICSLE-TUPHEPPASA-N 436.306 4.062 30 40 IIEB CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1 6190565 AWNVYRWNOVONNA-INIZCTEOSA-N 439.430 4.464 30 40 IIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 6906847 NSTVJDNXVPLLQR-LPYMAVHISA-N 436.380 4.177 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)cc1 9232844 XZXBXTYDFQGRHN-AYWGPLOBSA-N 448.519 4.205 30 40 IIEB C=CCc1cccc([C@H]2OC(c3cccc(Br)c3)=NN2C(C)=O)c1OC(C)=O 10059072 UDRXLSPZQARXBJ-OAQYLSRUSA-N 443.297 4.342 30 40 IIEB COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1 13568589 PKNBOZRIHOIBII-DYESRHJHSA-N 435.520 4.495 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C 16701291 VSFRZZQMSRHLRO-QHCPKHFHSA-N 434.536 4.090 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Cl)cc2)cc1OC 18196984 ALVPKSOFHAUAEJ-IVZQSRNASA-N 436.899 4.364 30 40 IIEB C=CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)c1 32524348 SGWHVLXSDLGVLA-UHFFFAOYSA-N 444.940 4.337 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC 36384472 JOMAEHBZUXNYRX-MNZVABMASA-N 448.556 4.159 30 40 IIEB N#CCCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 39969541 ZDOIYRMKJFLXHJ-UHFFFAOYSA-N 444.694 4.120 30 40 IIEB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(CC#N)cc1 219476058 HOUDQQYOABSCMV-UHFFFAOYSA-N 431.517 4.129 30 40 IIEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)cc1Cl 408740070 CUNPQSLKXCVCIY-UKWOGYLFSA-N 426.712 4.413 30 40 IIEB C=CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385470 XNLSJVKTWVAHMQ-PCLIKHOPSA-N 426.432 4.419 30 40 IIEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(OC)cc1 2333422 FVFMLRDHPBNQCJ-UHFFFAOYSA-N 425.492 4.100 30 40 IIEB Fc1ccccc1NC(=S)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1 2636784 KAORFVRWZFPOJO-OEAKJJBVSA-N 441.557 4.106 30 40 IIEB N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCCC2 2699300 FSKLLEPHQRBRBX-UHFFFAOYSA-N 443.594 4.316 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)Nc1ccc(Cl)c(Cl)c1 13164427 SSWFZZNYGPDQRJ-UHFFFAOYSA-N 427.313 4.108 30 40 IIEB C=CCn1c(=O)c(CCC(=O)N(C)Cc2ccccc2)nc2cc(C(F)(F)F)ccc21 13606818 PZYZAJCFTXFEAL-UHFFFAOYSA-N 429.442 4.193 30 40 IIEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc2c(c1)OCO2 16956878 AASLOBBEEJXKKY-UHFFFAOYSA-O 431.299 4.063 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32635072 PQLMFCGOIKEQAY-YKVUNADCSA-N 435.398 4.031 30 40 IIEB Cc1cc(C)nc(/N=C(/N)N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2C)n1 33527452 WUJIHTUKTAWNNC-UHFFFAOYSA-N 426.524 4.214 30 40 IIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5C4)[C@H]3C[C@@H]12 35363915 WTPYXBISXXLCCB-KBDYNSQWSA-N 425.569 4.376 30 40 IIEB biogenic CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1csc(-c2ccccc2Cl)n1 40114443 LMPKHXROCRYWRG-UHFFFAOYSA-N 438.984 4.468 30 40 IIEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)S1 59459377 CGEBZPRPSPMIQJ-AUWJEWJLSA-N 434.271 4.263 30 40 IIEB O=C1C(=Cc2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)c2ccccc21 59490090 ROOFVSXDORQNSO-UHFFFAOYSA-N 439.471 4.384 30 40 IIEB CCOc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 100532586 IUCOHGDOMBLBST-LVWGJNHUSA-N 429.436 4.213 30 40 IIEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2C)cc1Cl 408590251 OJIOWGTXNZUHAZ-XJDXVRCISA-N 433.939 4.443 30 40 IIEB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccccc2OCC#N)C(=O)O)n[nH]1 408631563 KIQZVEICVSUQRT-YVLHZVERSA-N 442.884 4.254 30 40 IIEB CC(=O)Oc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531202002 KYIIHPLUZVBEFS-FMCGGJTJSA-N 442.313 4.264 30 40 IIEB O=C(C[C@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)c1ccc(Br)cc1 2589874 CBHOOEVNTPXVEI-DFMHBSKISA-N 442.338 4.309 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nc2cc(Cl)ccc2c1=O 8750106 YJMFWQVMPLLZFK-UHFFFAOYSA-N 427.913 4.169 30 40 IIEB Cc1ccc(-c2nc(SCCCCN3C(=O)c4ccccc4C3=O)nc(O)c2C#N)cc1 9042116 ZIXHRKQSVLMHNM-UHFFFAOYSA-N 444.516 4.198 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 9357968 SUTYGTNTGKKHRP-NRFANRHFSA-N 427.472 4.085 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)c1 9487296 SJORETKPTUOGGN-CQSZACIVSA-N 445.547 4.113 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(C#N)cc1)CC2 12875493 WBUPBBKMWAAILA-DEOSSOPVSA-N 433.533 4.223 30 40 IIEB C=CCn1c(C)cc(C(=O)CSc2nc(O)c(C#N)c(-c3ccc(OC)cc3)n2)c1C 12928894 UNXXPCJMPKSUHM-UHFFFAOYSA-N 434.521 4.309 30 40 IIEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 13388869 ZULLUYWSUIPZKE-BSBNDGSWSA-N 432.889 4.228 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O 19015568 UVDDGNQLUWPYPW-HSZRJFAPSA-N 443.522 4.217 30 40 IIEB C/C(=N/NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(NC(=O)c2cccnc2)c1 19640873 YKIAHXNSUHQYQS-PKAZHMFMSA-N 444.516 4.190 30 40 IIEB Cc1cc(Cl)ccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C 101651070 BUUZFHUIDAANQO-QKDOTCOFSA-N 432.889 4.147 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(F)cc2)cc1 102587218 RBVVBEHSXZVPJU-JBCNATCCSA-N 431.419 4.459 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1C 102706562 DZJPSBAGZAKEKM-MOBKVPTQSA-N 441.499 4.381 30 40 IIEB N#CC1(c2ccc(NC(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)cc2)CC1 225848475 QAXTWXCOBJBADW-UHFFFAOYSA-N 443.528 4.245 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OC)c1 409290344 LEULNLHVBWBOOZ-UHFFFAOYSA-N 444.329 4.399 30 40 IIEB COCCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)SC1=Nc1ccccc1 409380356 LLUHSNGGYJDTSW-QWKKMKHHSA-N 437.521 4.238 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1OC 604405835 WHNYOFYDALXAKL-WQFTWXBESA-N 444.439 4.467 30 40 IIEB biogenic COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1 9159411 LSGZBRFLYHCHTI-DSNGMDLFSA-N 447.498 4.224 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4C)CC3=O)Nc3ncnn32)c(OC)c1OC 9232548 LKWFQIUHLXRXHO-IVZQSRNASA-N 446.507 4.028 30 40 IIEB N#CCCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc(F)cc1 9642722 BRQIIFVLAHEMSU-UHFFFAOYSA-N 430.650 4.285 30 40 IIEB COc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccc(C)c(C)c1 9730618 WIWPHJRCWDTVLH-BHGWPJFGSA-N 445.317 4.006 30 40 IIEB C=CCn1c(SCCS(=O)(=O)c2ccccc2)nc2scc(C3CC3)c2c1=O 11318597 PWQUAVPKTRSAJB-UHFFFAOYSA-N 432.592 4.087 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 14133377 OBIRBVZVCJMAGU-UHFFFAOYSA-N 438.553 4.345 30 40 IIEB O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)cc(Br)c2O)cc1 16428619 DMGSFPBVUQOWOA-GIJQJNRQSA-N 443.095 4.356 30 40 IIEB CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1 16805668 GRJZCJLZOZWRKB-QFIPXVFZSA-N 449.507 4.324 30 40 IIEB Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2cc(-c3ccccc3)sc2c1=O 23127043 VKICFZOSBVPIOM-UHFFFAOYSA-N 432.530 4.264 30 40 IIEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccncc3)C4)C2=O)cc1OC 32501368 RTXAJQZBTFWUDM-KSEXSDGBSA-N 444.487 4.376 30 40 IIEB C=CCN1N=C(SCC(=O)Nc2ccc(OCC)cc2)N=C(Oc2ccccc2)[C@H]1C 57401619 MDXYLGWVCYYLPZ-QGZVFWFLSA-N 438.553 4.396 30 40 IIEB CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\S(=O)(=O)C1=Cc2ccccc2CC1 89978395 KDCRAENBGVZERH-UHFFFAOYSA-N 437.521 4.077 30 40 IIEB CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 101042238 KOOANGXEOVILJM-UHFFFAOYSA-N 449.492 4.182 30 40 IIEB COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OCC(=O)Nc1ccc(F)cc1 408914324 PGXWOWFGZIFRDE-UHFFFAOYSA-N 431.419 4.314 30 40 IIEB CCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cccc1OC 409060728 UNDZJAWXPLRCSW-XUHQXNLQSA-N 426.494 4.416 30 40 IIEB COCCN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)SC1=S 409134672 XAWBJFKOYQFSEM-MTJSOVHGSA-N 433.558 4.409 30 40 IIEB CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12 2256266 LRHCCXDGPFNVQF-JFLMPSFJSA-N 430.512 4.065 30 40 IIEB COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 8438568 NKOQGSBHIYYSRF-BDTMADQZSA-N 431.444 4.172 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 8838012 SFCQQDTZBGGEQP-HSZRJFAPSA-N 436.552 4.312 30 40 IIEB O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)OCc1ccccc1 8992027 RIVSTYSJIJMEDO-KSEXSDGBSA-N 430.412 4.154 30 40 IIEB C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1[C@@H]1COc2ccccc2O1 9869253 CSPCDWZRIRDTHI-NRFANRHFSA-N 432.505 4.433 30 40 IIEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 12469933 KHANTMSKZIASOK-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB C[C@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)NC1(C#N)CCCCC1 12906412 VDSIFAFXNONEAL-INIZCTEOSA-N 430.570 4.282 30 40 IIEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)cc1C 13752075 SBHQLHJWSYMOME-CCVNUDIWSA-N 435.491 4.313 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccncc2)C1 19015900 BQDACKSNSAQGOF-HHHXNRCGSA-N 426.564 4.271 30 40 IIEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cccc(OC)c4)sc3C)cc21 19820245 MLODLAFPDIJKQA-UHFFFAOYSA-N 435.505 4.291 30 40 IIEB CCCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC 20196451 QSFDMLSLSPYYKX-YDZHTSKRSA-N 437.334 4.387 30 40 IIEB CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C/c2cccc(C)c2)C3=O)CC1 41586187 AKRYQGOFZKYQQQ-HYARGMPZSA-N 435.520 4.400 30 40 IIEB Cc1cccn2c(=O)c(/C=N/Nc3nc4ccccc4s3)c(NCc3ccco3)nc12 72238850 QGLMNJPDGBIDAU-ZMOGYAJESA-N 430.493 4.264 30 40 IIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223502784 CFRFFGWHISXHNW-RUZDIDTESA-N 432.495 4.277 30 40 IIEB C#CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OCC 409053184 LXNDTRYIENLQLL-QNGOZBTKSA-N 441.480 4.352 30 40 IIEB C#CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl 409124073 GRJIXNLIMRCEFK-BOPFTXTBSA-N 431.300 4.406 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 8895969 GWBHAGCWVJHVAJ-QFIPXVFZSA-N 446.459 4.339 30 40 IIEB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)Nc1cccc(C#N)c1 9256019 NLYNHNNWAFGVGP-LLVKDONJSA-N 429.299 4.490 30 40 IIEB COc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)s2)cc1 9645222 CNOHAUMFNCKAAL-UHFFFAOYSA-N 443.579 4.443 30 40 IIEB COc1cc(OC)c(OC)cc1/C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl 12467955 LFUUBHKMKKJUCU-NKVSQWTQSA-N 439.324 4.449 30 40 IIEB N#Cc1ccc(N2CCC(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)CC2)nc1 25283309 MMIRNVOZWKZZCY-UHFFFAOYSA-N 428.521 4.185 30 40 IIEB COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)c1OC 54333102 YTLLZUUMGPXWBR-UUYOSTAYSA-N 444.487 4.376 30 40 IIEB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)[C@@H](C#N)c1nnc(-c2ccccc2)n1C 60043944 MEPSFDAXVWYJLK-LJQANCHMSA-N 444.926 4.487 30 40 IIEB COc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 66091549 KYIGIDXADYNZPZ-NRFANRHFSA-N 430.416 4.386 30 40 IIEB N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3ccccc3n2)CC1 89873120 PUYLQPREPFZMHM-OAQYLSRUSA-N 435.325 4.020 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 100556085 XJSQYBFTSRJNRL-NMSSPVSYSA-N 444.462 4.166 30 40 IIEB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc2N1CC(C)C 225867643 MZRZOPNZEWNIGJ-UHFFFAOYSA-N 436.537 4.077 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1CC=C 408983888 NYJGNRUQJLEANG-UYRXBGFRSA-N 434.879 4.055 30 40 IIEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1 409358768 GOMBWAHULARFTH-UHFFFAOYSA-N 435.575 4.224 30 40 IIEB Cc1nc(O)c(C(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)cc1-c1ccccc1 531402227 QQVRODZTZHXEJL-UHFFFAOYSA-N 449.514 4.145 30 40 IIEB C=CCn1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccncc1 2631149 DVSFWOMSVOIVOW-UHFFFAOYSA-N 448.379 4.284 30 40 IIEB CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O 3646467 GQJZEAUVZNHHKK-HNNXBMFYSA-N 440.286 4.028 30 40 IIEB C=CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1ccco1 8383002 FHBXGXUFQLQUCI-UHFFFAOYSA-N 430.540 4.035 30 40 IIEB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 8825866 CVQRBWBNJSVNLZ-KRWDZBQOSA-N 441.553 4.472 30 40 IIEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 12418696 HEBCWKDRZFRZMJ-DHZHZOJOSA-N 448.910 4.341 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1 100230873 COQFUICHZXAQKY-PQAWCTTNSA-N 432.907 4.306 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc2ccccc12 102515990 AJWFHIOVDMJGTA-AYWGPLOBSA-N 431.488 4.307 30 40 IIEB CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102604344 AVTQXXNUBIFVNP-MOBKVPTQSA-N 443.459 4.287 30 40 IIEB CCOc1cc(/C=N/c2ccc(C)cc2)cc(I)c1OCC(=O)O 409214845 ZHTILXRMWYIFDO-KEBDBYFISA-N 439.249 4.212 30 40 IIEB COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 2212539 ZWPBIBKKLAZXPJ-PMDYYOJLSA-N 447.310 4.390 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 8971895 TVGRNBLAAABWDN-HXUWFJFHSA-N 440.459 4.037 30 40 IIEB C=CCn1c(SCc2cc3c(cc2Br)OCCO3)nc2ccccc2c1=O 10092972 OBYFDZODYGNAKG-UHFFFAOYSA-N 445.338 4.409 30 40 IIEB COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CN(C)CC3)cc1 19889347 FJDKVNLPVCZSAY-UHFFFAOYSA-N 444.560 4.348 30 40 IIEB COc1ccc(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)cc1F 20103097 ZAYZPGBNTXFNKX-UHFFFAOYSA-N 429.499 4.138 30 40 IIEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(SCCO)c([N+](=O)[O-])c3)S2)c(C)c1 32124992 FTXZVKDAUIOGDJ-WOJGMQOQSA-N 429.523 4.188 30 40 IIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 101293975 PJXOLTKUXISACD-MRJHHRETSA-N 434.423 4.313 30 40 IIEB C#CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409112800 LNSPODBXDOWFJV-JOCHJYFZSA-N 447.487 4.163 30 40 IIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)O)c3ccccc23)C1=O 409142640 APJZEOFJGLTQKO-UNOMPAQXSA-N 448.500 4.270 30 40 IIEB C=C(C[C@@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@H]1CC=C(C)CC1 2503869 CYPGCXPAVMIZPQ-QFBILLFUSA-N 431.476 4.132 30 40 IIEB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)sc2c1CC[C@@H](C)C2 3309375 FCEBQXFTZDQRAQ-ZIAGYGMSSA-N 440.521 4.105 30 40 IIEB CCOC(=O)c1cc(C#N)c(N2CCN(Cc3ccccc3)CC2)nc1-c1ccccc1 4501552 PRULFPZPVWWKGR-UHFFFAOYSA-N 426.520 4.119 30 40 IIEB COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC 6281055 RMMXHLONTJJVIG-WNSKOXEYSA-N 447.535 4.260 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 8836371 ULWGUWGOWDXLJD-NRFANRHFSA-N 432.501 4.486 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 9272408 BJCVXLDRTWRYFE-QFIPXVFZSA-N 441.499 4.394 30 40 IIEB O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccc(N3CCOCC3)s2)c1Cl 9465014 BDRKMJKPMYMANI-FBCYGCLPSA-N 435.720 4.084 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 12528770 USGHJFKBPIDFTK-JOCHJYFZSA-N 440.515 4.063 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1F 13691771 MCRISMIJZQCGSP-OAQYLSRUSA-N 436.414 4.147 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1C 17145500 LPHNHNIFBSAWJV-JOCHJYFZSA-N 438.524 4.184 30 40 IIEB biogenic CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1 20573469 IIIJOUVCTJMMOQ-WIYYLYMNSA-N 433.533 4.024 30 40 IIEB CC(=O)Oc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(C)cc3)c2C#N)cc1 20841016 CKWRKAOSBGJZKH-UHFFFAOYSA-N 442.500 4.283 30 40 IIEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 27017007 OPDHEFMDKZWCEC-HSZRJFAPSA-N 444.560 4.370 30 40 IIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC)C2=O)cc1OC 100298447 LUGZKCVIIJWOSY-TWGQILOBSA-N 440.521 4.261 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O 1531317457 JJKXQMWPSXBYQC-JHAVZTMOSA-N 430.302 4.269 30 40 IIEB C[C@@H]1Oc2ccccc2[C@H]1NC(=O)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1673315462 HTRMWWZIYBYMLU-MGAJZRQESA-N 444.322 4.321 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)cc1 8919518 ZOAZIZHWTARVIM-MRJHHRETSA-N 442.581 4.300 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1 8936143 VMEHVKKOWZXUGR-KUHUBIRLSA-N 440.500 4.235 30 40 IIEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(C2CCCCC2)C(=S)N1C 9296155 HDSIVZFKRRPLQG-LGMDPLHJSA-N 433.371 4.194 30 40 IIEB C[C@@H](Sc1nnc(-c2cccnc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727917 SNIDTCHLXPEGFL-CYBMUJFWSA-N 438.582 4.198 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(OC)c1 13722989 QSAGYMYQSZDDMU-QFIPXVFZSA-N 448.450 4.016 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 16732424 HFWSAIXKTRYCIK-XMSQKQJNSA-N 437.467 4.148 30 40 IIEB O=C1/C(=C/Nc2cc(F)ccc2F)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20131943 SZXNMPWAGKLDAO-BKUYFWCQSA-N 426.444 4.451 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 20229222 UMBHDSMLWIKHQP-OAQYLSRUSA-N 440.927 4.045 30 40 IIEB CCOC(=O)c1c(NC(=O)C[n+]2cc(Cl)n(C)c2)sc(Cl)c1-c1ccccc1 40018130 ZWONGDSYFJJKLX-UHFFFAOYSA-O 439.344 4.163 30 40 IIEB COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC 40267835 PJSDZZONSVLHGW-JLCFBVMHSA-N 448.479 4.075 30 40 IIEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2cccc(C)c2C)=N1 57401527 REQJVOUKJUZVOP-UHFFFAOYSA-N 438.553 4.234 30 40 IIEB Cc1nc2ncnn2c(C)c1CCC(=O)OCC#Cc1ccc(Oc2ccccc2)cc1 95979718 RRKFEMFOXSJWSJ-UHFFFAOYSA-N 426.476 4.061 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 100389609 HFROJLWGUORVJS-PZPSHHACSA-N 432.907 4.306 30 40 IIEB COC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O 101379697 NQFYLORMCOORIQ-NWIBBQCFSA-N 425.485 4.044 30 40 IIEB CCCCCn1/c(=N\C(=O)c2ccc(C)c(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21 102753652 VRRNQXLWZKHIJC-FAJYDZGRSA-N 439.519 4.069 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 102797662 FJVUDWQAGLBIAG-ZHHPLPSFSA-N 444.487 4.111 30 40 IIEB COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102801372 SUQXCPCALRSUJC-GROYHEBESA-N 426.519 4.456 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 102804329 BQUWAPQNMAQPNN-SELCWUDQSA-N 439.811 4.171 30 40 IIEB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2C)cc1 224208243 MDZRDIGPYPNBRM-UHFFFAOYSA-N 433.533 4.447 30 40 IIEB C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1 224970158 PSFYESWMVHQIRY-UHFFFAOYSA-N 432.325 4.401 30 40 IIEB C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1 408681596 YJYRGCIFACUNJE-UHFFFAOYSA-N 446.594 4.013 30 40 IIEB CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC(=O)O 408739491 WSZFFRCOUQMIBJ-ZDLGFXPLSA-N 446.912 4.402 30 40 IIEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])o2)c(Br)c1 409101525 XYYBOAGPNOMFSL-OCKHKDLRSA-N 432.190 4.367 30 40 IIEB O=C(COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1)Nc1ccccc1 409258452 XOFSDBQOKOEJAM-UHFFFAOYSA-N 442.515 4.405 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 8845811 XPEPMRVOQTWOIK-RNODOKPDSA-N 448.500 4.258 30 40 IIEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 20610771 PMSVRLKPJXULKA-ODLFYWEKSA-N 427.497 4.266 30 40 IIEB biogenic COc1ccc(CCN[C@H]2Oc3ccc([N+](=O)[O-])cc3-c3nc(C)c(C#N)cc32)cc1OC 31795683 XAYIXZUJZHUMCG-DEOSSOPVSA-N 446.463 4.077 30 40 IIEB Cc1cc(C)cc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c1 44792047 GKPYBOGXZRGDKG-UHFFFAOYSA-N 433.533 4.204 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)c1 85409750 YMFPONMJUUBOLR-MRXNPFEDSA-N 428.491 4.005 30 40 IIEB N#CCCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 95953607 UZOWFYGSXUGDCO-UHFFFAOYSA-N 435.958 4.039 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 101288068 PSEXHXLEOFYVSC-HOGKFDNTSA-N 446.459 4.183 30 40 IIEB CN1C(=O)/C(=C\NCCSc2ncc(C(F)(F)F)cc2Cl)C(=O)c2ccccc21 104207438 DTOQLXZXGGXDMF-RAXLEYEMSA-N 441.862 4.179 30 40 IIEB C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)c(F)c1 225117503 FAKSYRHIBZRWLG-UHFFFAOYSA-N 427.881 4.046 30 40 IIEB C=CCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cn1 225917806 JILHGQJLQGRPNL-UHFFFAOYSA-N 444.356 4.032 30 40 IIEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409046984 LVWNUEWSIQBXDP-YBFXNURJSA-N 438.892 4.469 30 40 IIEB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O 409183772 URECMNATHSOAFF-FGEXJBCWSA-N 443.886 4.098 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1 409339328 UFQHDGGJEGNBNG-UHFFFAOYSA-N 438.553 4.481 30 40 IIEB C=CCOc1ccc(/C=C(/C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1 2656449 AYOWUHXFJZVEOF-OBGWFSINSA-N 433.551 4.113 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccccc1F 20309125 GIIBBEBPOFPODY-QFIPXVFZSA-N 448.494 4.215 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(O)c(Cl)c2)C1=O 409008506 ZLTLGYPLPNULFP-BOPFTXTBSA-N 443.908 4.216 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409122726 BFHUKJCXYZUTQJ-PDGQHHTCSA-N 428.897 4.314 30 40 IIEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 714664 HNADUCGLXOESSS-LJQANCHMSA-N 426.875 4.433 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 8894856 VYONXFZKNKEBHI-QFIPXVFZSA-N 446.459 4.339 30 40 IIEB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)CC1=O 10462104 XZWFBEPBLZTMHE-KRWDZBQOSA-N 438.915 4.051 30 40 IIEB COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccs5)nc4c32)cc1OC 13571971 NKQWEAZEJRVZIP-IBGZPJMESA-N 448.504 4.257 30 40 IIEB O=C(C[C@H]1S/C(=N\c2ccccn2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 32771747 GUNMXEWBWGNAFA-GFCCVEGCSA-N 428.823 4.002 30 40 IIEB N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)Nc1ccccc1Cl)OCO3 35311307 CDZDQIBOLAPMGD-UHFFFAOYSA-N 439.928 4.277 30 40 IIEB COc1ccc(-c2nc(NCc3ccc(OCC(F)(F)F)cc3)nc(O)c2C#N)cc1 40130050 QOFLYDQDJLTINL-UHFFFAOYSA-N 430.386 4.283 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 102527245 XDNOMQBVTCUUPR-AYWGPLOBSA-N 436.552 4.076 30 40 IIEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)s1 102930231 PUQNLMLZTOVREG-WOOAAIBNSA-N 441.597 4.041 30 40 IIEB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2C)cc1 224012626 TUBOSKHYAACKBH-UHFFFAOYSA-N 435.505 4.123 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)cc1 408955366 XZUFKNOFYMZBHP-FSJBWODESA-N 445.928 4.067 30 40 IIEB COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 899392 HTHKTJIANWVHFF-UHFFFAOYSA-N 439.566 4.033 30 40 IIEB CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 2726031 ICUDDKSDJSNCHV-UHFFFAOYSA-N 425.945 4.111 30 40 IIEB CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cccc(OC)c2)C1=O 9246672 PCLYKEBINJJHCM-ATVHPVEESA-N 426.450 4.147 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9360438 BBYYBKZUNWZEDW-HXUWFJFHSA-N 438.436 4.075 30 40 IIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)C(c1ccccc1)c1ccccc1 14199786 FIEHGNLGUUAMAX-IBGZPJMESA-N 428.488 4.117 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)cc2)cc1OC 18196985 ALVPKSOFHAUAEJ-NYHFZMIOSA-N 436.899 4.364 30 40 IIEB CCN(CC)C(=N\S(=O)(=O)c1ccc(C)cc1)/C(C)=C1\S/C(=N\C(C)(C)C)N1C 33368146 BFFIQRLQJPGQIF-XAYONLMPSA-N 436.647 4.489 30 40 IIEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nc(C)cs1 33887732 VOJSCCNASUGIGA-UHFFFAOYSA-N 435.962 4.192 30 40 IIEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O 102577262 NPABCWWKNVJEKZ-HXUWFJFHSA-N 431.492 4.080 30 40 IIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2C)c(I)c1 226333063 PMMNVKVAARRMEK-PKNBQFBNSA-N 432.257 4.368 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1O 409108605 VLKVCGDBTVTUPX-UKTHLTGXSA-N 447.274 4.103 30 40 IIEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Br)cc2F)o1)c1ccccc1 1193964 XXTQEELYXMMAGK-SRZZPIQSSA-N 437.290 4.410 30 40 IIEB Cc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)c1 8818465 BYAQPECYJTZRCD-JFLMPSFJSA-N 426.524 4.420 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1F 26458986 OZCMUYIOVXOREG-FQEVSTJZSA-N 425.387 4.345 30 40 IIEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(OC)cc4)CC3)c2c1 44167743 IJDPAHNGJKEPBB-UHFFFAOYSA-N 428.536 4.210 30 40 IIEB CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N/O)(c5ccccc54)[C@@H]3C2=O)cc1 101985634 BLFGYNNFNVQHRM-OSCMMYHMSA-N 438.483 4.096 30 40 IIEB C(=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N/CCc1ccccc1)\c1ccccn1 103371986 DBVIAWYCCNASDU-NHGRWYSMSA-N 442.544 4.408 30 40 IIEB Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)c(Cl)c3)C2=O)cc1 408530633 FKMRMTQUQCPGTI-ZDUSSCGKSA-N 434.677 4.012 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1 408739223 UJHXZBBJTYPNBP-WQRHYEAKSA-N 430.913 4.482 30 40 IIEB CCN1C(=O)/C(=C/c2cc(C)c(O)c(C)c2)SC1=Nc1ccc(N2CCOCC2)cc1 409372732 IBWVMPABIPCNNT-AQAUNXFGSA-N 437.565 4.470 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3 641568 CWCVCTUIDMAESM-UHFFFAOYSA-N 441.578 4.262 30 40 IIEB CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1 801596 PQIVRNKNQUHVSA-MRXNPFEDSA-N 427.507 4.090 30 40 IIEB CCN(CC)C(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C#N)c1C 2736508 TXKGUCUKHILKEP-UHFFFAOYSA-N 431.386 4.358 30 40 IIEB CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c(O)c1 8872113 OIAMBEGCMCMBRS-KOEQRZSOSA-N 446.559 4.213 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)NC1=O 9323829 BZUOMPICVBATEB-KGENOOAVSA-N 428.469 4.442 30 40 IIEB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O 9670826 XATLABYRRMJJGJ-QLXKLKPCSA-N 445.519 4.267 30 40 IIEB CCCOc1ccc(Br)cc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 9970889 FXWYMLAVXJPJQI-GOSISDBHSA-N 431.334 4.488 30 40 IIEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1O[C@@H](C)C(=O)O 15012644 OINMCXDJYYGSGJ-SJWFJVLYSA-N 446.912 4.482 30 40 IIEB COC(=O)Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nc2ccccc2c1=O 22416701 PUNCHCQARDRQLF-UHFFFAOYSA-N 441.512 4.400 30 40 IIEB CCCN1CCc2c(sc3ncn4nc(CO/N=C\c5ccc(Cl)cc5)nc4c23)C1 33545483 DKAQBQRCNPZVFK-VROXFSQNSA-N 440.960 4.311 30 40 IIEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc2ccccc2s1)OCCO3 35289054 QTSVMDARNQNWQM-UHFFFAOYSA-N 434.502 4.218 30 40 IIEB COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2ccc(Br)cc2)cc1 51366794 RVHLVLSDGMTVBY-PBTUDLSPSA-N 432.343 4.312 30 40 IIEB CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(Br)c1O 57622035 RANVVZVVFBBCGF-FOKLQQMPSA-N 439.265 4.337 30 40 IIEB COc1cc(C#N)ccc1OCCCC(=O)N[C@H](C)COc1ccccc1C(F)(F)F 60012789 JHAUDAXDHBRTJH-OAHLLOKOSA-N 436.430 4.328 30 40 IIEB O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069894 JQTKQDOGNHXBPQ-DPGTYXLWSA-N 442.309 4.050 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc(Br)c2)no1 101100260 DYDFVYQDESNHMH-IBOXJLQUSA-N 445.294 4.433 30 40 IIEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 102735108 DQSWCOQEVIDKDJ-IYGWJSLMSA-N 448.563 4.117 30 40 IIEB C/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1cccc(OC)c1OC 102960337 UNOYFDWKXIKOOK-AMFUOEKDSA-N 438.372 4.471 30 40 IIEB C=C(C)C/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1ccc([N+](=O)[O-])o1 103461674 HKDQLPISEGGKOQ-AOKXHPFSSA-N 428.470 4.094 30 40 IIEB CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 409220131 UQVHUIGJRALXNQ-AWQFTUOYSA-N 427.682 4.327 30 40 IIEB CCOc1cc(C#N)c(NC(=O)c2ccc(Cn3nc([N+](=O)[O-])cc3C)cc2)cc1OCC 1075107 MLFOKFIPXIMMQH-UHFFFAOYSA-N 449.467 4.069 30 40 IIEB COc1cc(/C=N/n2cnc3c(oc4nc(-c5ccccc5)cc(C)c43)c2=O)ccc1O 8382950 ZYNJNWGJGNGLOB-RPPGKUMJSA-N 426.432 4.110 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8895352 LKWXFPIQWLAPAX-JOCHJYFZSA-N 446.459 4.339 30 40 IIEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cccc(C#N)c1 9284331 ZCOMAGNZAGUTDP-MDZDMXLPSA-N 438.846 4.040 30 40 IIEB COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O 19137620 YVCABQNMEVDYAO-QHCPKHFHSA-N 444.487 4.191 30 40 IIEB COc1ccc(CCN2C(=N)[C@@H](C#N)[C@@]3(C(=O)Nc4ccccc43)C3=C2CCCC3)cc1 104494694 ZLGBBTWJNVRPHZ-RLWLMLJZSA-N 426.520 4.389 30 40 IIEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OC 408735983 ZHQMIERODWONTO-LSHDLFTRSA-N 433.306 4.024 30 40 IIEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O 409066924 DMOKLTUQIOTHDQ-YBFXNURJSA-N 426.450 4.405 30 40 IIEB Cc1ccccc1NC(=O)COc1c(Br)cc(/C=N\O)cc1Br 409258779 VIGWJXPEBZTOSO-UWVJOHFNSA-N 442.107 4.346 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Br)c2)o1 702724 QJVMWKNIKZMCEU-CRAIPNDOSA-N 446.297 4.108 30 40 IIEB C=CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 8845429 VKPGLGJXIRYPSS-RUZDIDTESA-N 438.487 4.488 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)/C=C/c2ccco2)NCCc2c[nH]c3ccc(F)cc23)n1 18077260 RFDXBIXSJRLBPD-SOFGYWHQSA-N 446.486 4.147 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccncc2)C1 19015928 DHYFAIJJQCTMIO-MHZLTWQESA-N 443.522 4.265 30 40 IIEB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)cc1 22581835 FODYNRXVKHSQLC-UHFFFAOYSA-N 436.489 4.001 30 40 IIEB N#Cc1ccc(C(F)(F)F)nc1N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O 72301701 ZDTLTKJWHGFWOA-CQSZACIVSA-N 426.345 4.181 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648448 BEYIFDFPCWWGHH-XDHUDOTRSA-N 441.487 4.381 30 40 IIEB CCCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccccc2F)s1 102571178 PULUQAXXLQQPKX-DPEHCCBOSA-N 445.497 4.399 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 102800023 RQBOVACZNPLTRV-SELCWUDQSA-N 436.291 4.070 30 40 IIEB C#CCOC(=O)c1cc(I)c(OCc2ccccc2)c(OCC)c1 216833194 YWFJKSCLYQSVRS-UHFFFAOYSA-N 436.245 4.059 30 40 IIEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O 408814287 OUTHKZWKDFDNSB-CJLVFECKSA-N 442.471 4.470 30 40 IIEB C=CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC 409119702 XRXUNCGPHHYPTQ-NRFANRHFSA-N 435.476 4.326 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)c1 9008570 MXGDXOTZSGQYAL-HOGKFDNTSA-N 440.540 4.222 30 40 IIEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)s1 9046623 AFLFPIGDTFTYJF-IBGZPJMESA-N 441.597 4.197 30 40 IIEB CCCCNS(=O)(=O)c1ccc(/C(C)=N/Nc2ncnc3sc(C)c(C)c23)cc1 9766980 HZRQKNRXALLIDH-ZVHZXABRSA-N 431.587 4.223 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 18197197 KDTYWGRLDHVTMP-QFIPXVFZSA-N 425.481 4.294 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1 20057257 WZWPQWBAUHMPKX-OAQYLSRUSA-N 442.581 4.455 30 40 IIEB N#Cc1ccccc1CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 96097155 HWWFWYNMSUZLNF-UHFFFAOYSA-N 425.872 4.308 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC 170411959 FMCMPQAOCRHTEC-QFIPXVFZSA-N 439.508 4.097 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 222507944 OTJHAKBUSCEOQP-IBGZPJMESA-N 440.924 4.227 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)cc1 409291072 OLVQYQGSBNKLPC-UHFFFAOYSA-N 427.346 4.450 30 40 IIEB C#CCOc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531169781 CQPSCEJDTRBHOB-OYKKKHCWSA-N 438.325 4.351 30 40 IIEB O=[N+]([O-])c1ccc(CN(CCN=Cc2ccccc2O)CCN=Cc2ccccc2O)cc1 2049251879 ZJDNRPWHEGMCJT-UHFFFAOYSA-N 446.507 4.046 30 40 IIEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1O 808997 PWMAPQSFNIUCCN-FOKLQQMPSA-N 432.392 4.103 30 40 IIEB COC(=O)c1ccc(N/N=C/c2cc(Br)cc(Br)c2O)cc1 8400314 CIARBOCLVHBYNO-QGMBQPNBSA-N 428.080 4.150 30 40 IIEB COc1ccccc1OCc1nc2c3c(ncn2n1)OC(C)=C(C(C)=O)[C@@H]3c1ccccc1 9216235 OUTDSCFJYGWVPI-QFIPXVFZSA-N 442.475 4.099 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 9293126 HZOUEEKYRRUBBJ-IBGZPJMESA-N 434.473 4.006 30 40 IIEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(C#N)cc1 9335529 MXKGONBAJZAZTQ-HZHRSRAPSA-N 435.465 4.103 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccs4)nc3c1[C@@H]2c1cccnc1 9433914 MXWPDGCDFLHYAJ-QGZVFWFLSA-N 429.505 4.415 30 40 IIEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccco3)cc1)=C2 62001626 XQIPRYWGTAYIRB-UHFFFAOYSA-N 432.476 4.261 30 40 IIEB biogenic COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409284443 UKVXAAYKWCLZLH-UHFFFAOYSA-N 445.273 4.081 30 40 IIEB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N 908385 LJWJTGPRKFUKQM-UHFFFAOYSA-N 441.582 4.466 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc(OC)c1OC 8877056 JOMAEHBZUXNYRX-ITQKBNEXSA-N 448.556 4.159 30 40 IIEB N#CC1(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CCCCC1 8942767 UMLHKIKZISGIFB-UHFFFAOYSA-N 434.521 4.100 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 9012363 SAFXJVRDUVHVCK-YDJIHCHBSA-N 430.907 4.243 30 40 IIEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2sccc2C)cc1 9373113 LYCMIULRLNIBAR-UDWIEESQSA-N 446.510 4.220 30 40 IIEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 12418702 KZRLULQVEHVUQU-NYYWCZLTSA-N 448.910 4.341 30 40 IIEB O=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(COc4ccc(Cl)cc4)nc13)O2 13572399 WJOJRDWCQUECAD-HXUWFJFHSA-N 448.866 4.481 30 40 IIEB COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1cccc(C(F)(F)F)c1 15879561 UIMXIOPWUOCHIF-OPEKNORGSA-N 432.402 4.131 30 40 IIEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N/c2ccccc2)N1C[C@@H]1CCCO1 19890725 WLPQUXWWPXYFKN-IOPNTBFTSA-N 449.576 4.306 30 40 IIEB COc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccccc4)n4c3CCC4)n2)cc1 27027979 KGJXUUJVYIYWPK-UHFFFAOYSA-O 431.541 4.160 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)N2CCCC[C@H]2CC)nnc1[C@@H]1COc2ccccc2O1 32945575 ALPOTGHBXPHVQS-HLIPFELVSA-N 442.585 4.248 30 40 IIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(OC)c(OC)c1 97105055 IAAJFUAPGKSYDE-NTKDMRAZSA-N 440.492 4.040 30 40 IIEB COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br 100937643 MWPLMDIQNGKRTE-PMDYYOJLSA-N 447.310 4.390 30 40 IIEB C=CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(C)cc2)s1 101325221 ANSSWJRJROQRKR-UYTDBDHRSA-N 439.518 4.344 30 40 IIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC 102577341 LDAVBBQRAWYCGU-NRFANRHFSA-N 445.519 4.383 30 40 IIEB Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225670935 ZTHQDXWOPIIDRS-IPJJNNNSSA-N 449.956 4.051 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3Cl)cc1)[C@H]1C=C[C@H]2C12CC2 408722840 GPDCDBKNHMLRRX-WECKIUSKSA-N 432.907 4.450 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCC 409071621 HOVFUTWRAOZRFL-FOWTUZBSSA-N 440.883 4.142 30 40 IIEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)oc2c1 504568071 RYTHVCARWMHCGL-BCHFMIIMSA-N 439.552 4.143 30 40 IIEB biogenic COC(=O)/C=C1/O[C@@](C)(OC)O[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 606451959 KCQHQCDHFVGNMK-GBXGBXDWSA-N 430.541 4.291 30 40 IIEB C=CCN1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(O)=NC1=S 1201105 MVRVVYVMKHBJFP-XDHOZWIPSA-N 446.488 4.251 30 40 IIEB O=S(=O)(O[C@@]12CCCC[C@H]1CN1CCCC[C@@H]1C2)c1ccc(Br)cc1 5734885 YZGDDDCSUZZKDE-KVSKMBFKSA-N 428.392 4.342 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 6137218 ZGDXTKXHVAUPBZ-XMMPIXPASA-N 448.519 4.319 30 40 IIEB CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 12418436 JKJRDRBKCAEWCL-UHFFFAOYSA-N 434.471 4.104 30 40 IIEB CCNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1 12628498 QLMZVHBHDJTYFX-IPQBESIJSA-N 445.972 4.049 30 40 IIEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc(OC)c1OC 13568575 BXRLGWNEKHBKBZ-CZUORRHYSA-N 441.911 4.370 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 20234132 NMSAUDBJUNOWKF-HXUWFJFHSA-N 428.554 4.067 30 40 IIEB COc1cccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1OC 40267210 WSEWRHAMOLPSPZ-XCLFUZPHSA-N 436.443 4.205 30 40 IIEB CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCOS(C)(=O)=O)c2cccc(Cl)c2)C1 88385910 ZMTJLEIJKMAMOU-AEFFLSMTSA-N 447.981 4.021 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 218491345 QWKFCNJIGCZZCE-CYBMUJFWSA-N 443.352 4.351 30 40 IIEB COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 254707018 LGVFZNPAUPYVNH-DFCWPPGKSA-N 438.505 4.207 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 408621552 SOGSCPUAQZEJJX-UHFFFAOYSA-N 440.496 4.225 30 40 IIEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc([N+](=O)[O-])c1O 409245193 OUEBTLVBBNDDLL-SYFXMVHNSA-N 431.445 4.462 30 40 IIEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(Cl)cc1 409407115 SKYHYJWVWIRJIV-SNHGZMDHSA-N 436.895 4.069 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)cc1 1531319421 RWZDLEYKWXWKLL-FIKYGGOLSA-N 439.313 4.457 30 40 IIEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc21 2616363 OAINUGBTEQEQCD-UHFFFAOYSA-N 440.956 4.378 30 40 IIEB C[C@H](Sc1nnnn1C1CCCCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9257046 GMCZQQCJNWSGKQ-ZDUSSCGKSA-N 430.603 4.500 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@H](c4cccc(Cl)c4)CC3=O)Nc3ncnn32)cc1OC 9347942 HHJVYXMYVBKPFU-OYHNWAKOSA-N 436.899 4.364 30 40 IIEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccs2)s1 12062510 VKDUYOSONXMVSX-QGHHPUGFSA-N 439.518 4.014 30 40 IIEB Cc1ccc(S(=O)(=O)N(/C(N)=N/c2nc(C)cc(C)n2)c2ccc(C)c(Cl)c2)cc1 13110447 LTHNDGRPJHVBBD-UHFFFAOYSA-N 443.960 4.205 30 40 IIEB N#CC(C#N)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 18198330 VUQJHJWVTPGUFS-GOTSBHOMSA-N 438.443 4.023 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2c[nH]cc2-c2ccccc2)n(Cc2ccco2)c1C 32928610 MOEALTMHUYSVLB-UHFFFAOYSA-N 442.475 4.409 30 40 IIEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc(C)cc2)cc1Br 33644306 HAJRMVBYAINITC-SSDVNMTOSA-N 436.375 4.163 30 40 IIEB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35326315 NWNKBGLGDCQBOX-UHFFFAOYSA-N 433.533 4.005 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCc3c(C)nn(-c4ccccc4)c3C)nnc12 95961577 HJZQUNZQVNPBHZ-UHFFFAOYSA-N 442.548 4.325 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102504941 XVMZZNUQYBOAST-MOBKVPTQSA-N 437.536 4.451 30 40 IIEB CCOC(=O)c1sc(N/N=C2/SC(=N)N=C2c2ccccc2)c(C(=O)OCC)c1C 102997022 QHHXEDGDJQQYSM-KFAUEQRLSA-N 444.538 4.306 30 40 IIEB COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1cccc(Cl)c1Cl 223735800 LCHFRWJNKFTAKU-NKFKGCMQSA-N 438.336 4.289 30 40 IIEB Cc1ccc(NC(=O)COc2c(Br)cc(/C=N/O)cc2Br)cc1 409223079 GJADSFFVVSWRPS-UFWORHAWSA-N 442.107 4.346 30 40 IIEB O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)c1ccc2c(c1)CCCC2 1236723 LLTWBJBGMOQHLX-AFEQLLIESA-N 425.941 4.413 30 40 IIEB Cc1ccccc1/C=N/n1c(N)c(C(=O)NCc2ccccc2)c2nc3ccccc3nc21 2257690 VFYJUMYIWXUVHZ-MUFRIFMGSA-N 434.503 4.287 30 40 IIEB CCCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 17097707 CGNAUBWDSMBBNF-YBFXNURJSA-N 431.739 4.204 30 40 IIEB COC(=O)c1sc(NC(=O)/C=C/c2cc(Br)ccc2OC)c(C#N)c1C 17099394 KADLSHABRDNQMS-QPJJXVBHSA-N 435.299 4.138 30 40 IIEB Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1C 20310088 NKCNKEQLKCLQFB-NRFANRHFSA-N 442.943 4.192 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccccc3Cl)c3ccccc13)[C@H]1C=C[C@H]2C1 100935531 DAPMSDRZMYYKSJ-GXLZCHJDSA-N 429.907 4.484 30 40 IIEB CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2C)C1=O 101662102 KNRDEHUQMFKQCR-FQEVSTJZSA-N 438.366 4.367 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 102882399 ZDIKQVVEULZIIQ-AYWGPLOBSA-N 445.519 4.184 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1C 103143816 QVNXBFLDVXHPOT-HOGKFDNTSA-N 438.524 4.027 30 40 IIEB c1ccc2c(c1)nc(SCCSc1nc3ccccc3n1C[C@H]1CO1)n2C[C@H]1CO1 9370513 ZEYAGYHGZLRXAY-HOTGVXAUSA-N 438.578 4.068 30 40 IIEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2C#N)c1 9670297 VGEICALKMOGZLZ-UHFFFAOYSA-N 440.908 4.252 30 40 IIEB COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC 15906155 YHHCAYIFMYPNBU-LGJNPRDNSA-N 437.525 4.176 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 35898349 ZRTJEUJHCCMWOX-HNDQOOCDSA-N 445.943 4.295 30 40 IIEB N/C(=N\c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 100047710 KEYVWVUFHCQWCC-CQSZACIVSA-N 438.734 4.114 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/CC)Nc3cccc(F)c3)C2=O)cc1 100536962 AZTMNOMWVJTXIT-IBGZPJMESA-N 429.517 4.468 30 40 IIEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C 102516219 AZFYSHVLDHBCHH-GHNGSUTGSA-N 435.461 4.294 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 102720351 MTFZUYYNIDYFMU-ZHHPLPSFSA-N 436.552 4.192 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102894153 GXYUROXPNPKXHU-WOOAAIBNSA-N 440.477 4.078 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(OC)cc2OC)S/C1=N\c1ccc(C(=O)OC)cc1 408910090 WDGFMVFAPIQIQM-FFXWWKDOSA-N 426.494 4.114 30 40 IIEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccccc1F 409064767 FZQCLFOWPDXTDD-UHFFFAOYSA-N 428.456 4.261 30 40 IIEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC 409125017 IQEIRQPUPCTVBO-MHWRWJLKSA-N 442.331 4.095 30 40 IIEB C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C1=O 409215311 XFBSCMLPNCNCCB-WQRHYEAKSA-N 434.945 4.034 30 40 IIEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O 409286763 QQJIZHSGWLLMFG-UHFFFAOYSA-N 442.313 4.046 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 409300520 ZKDGFTZDWRCFIT-UHFFFAOYSA-N 433.265 4.481 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc12 409307773 UTGOSBQKLIDAEU-UHFFFAOYSA-N 447.292 4.405 30 40 IIEB N#CCCC[C@H](NC(=O)NC[C@H](O)COc1ccc(C(F)(F)F)cc1)c1ccccc1 1564832325 MAAOSFRYIHWLCK-ICSRJNTNSA-N 435.446 4.179 30 40 IIEB O=C1C(Cl)=C(Nc2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)c2ccccc21 2265570 YMVBRENBKLTYRB-UHFFFAOYSA-N 439.876 4.396 30 40 IIEB COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCC(=O)N1CCOCC1 9119468 OTTUNZSOQGJGLS-ZXVVBBHZSA-N 445.519 4.105 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 9312380 DMWMDRNNKHBSMO-QFIPXVFZSA-N 446.459 4.339 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)cc1OC 9763864 YJZVVSJAVSFMRQ-IBGZPJMESA-N 436.489 4.252 30 40 IIEB CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(C)c(C)cc3cc2C#N)n1 35311892 HFZOREKMZKLKDT-UHFFFAOYSA-N 440.550 4.016 30 40 IIEB COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)cc1OC 57165848 AHDXISNUEGOUGF-FOKLQQMPSA-N 444.487 4.376 30 40 IIEB CN1/C(=C\C(=O)CCCSc2nnc(-c3ccccc3)n2N)C(C)(C)c2ccccc21 102551891 DNLRSNPJQHVZEK-PGMHBOJBSA-N 433.581 4.412 30 40 IIEB COc1ccc2nc(NC(=N)N3C(=O)CS/C3=N\c3ccc(Cl)cc3)nc(C)c2c1 253495673 NFJLQCHUZQATMP-GFMRDNFCSA-N 440.916 4.210 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OC 409088047 VUUIKUUFWMYBBE-YDRQLGOLSA-N 425.959 4.294 30 40 IIEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1 2172702 YXMAEIYXVUEUOG-IBGZPJMESA-N 431.473 4.268 30 40 IIEB Cc1ccc(/N=C2\SCCCN2C(=O)c2nn(C)c(=O)c3ccccc23)cc1Cl 3306473 MVQXVKXCBRJEEJ-LNVKXUELSA-N 426.929 4.162 30 40 IIEB CCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1OC 6138845 WDZLINMMUGXHHT-SGSZHJQISA-N 425.554 4.211 30 40 IIEB Cc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nnc2N2CCCCC2)cc1 8719613 NWFKPWGOECBMNV-UHFFFAOYSA-N 438.582 4.230 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 9007878 KYWJDSZNLHIZCW-JBCNATCCSA-N 442.943 4.112 30 40 IIEB C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 9184767 WNBKTNMVIJMDJF-HSZRJFAPSA-N 449.507 4.156 30 40 IIEB CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 9334471 AIZCMCPTZFRTEN-QHCPKHFHSA-N 445.519 4.341 30 40 IIEB CC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1 9443187 RGYVYGDEBZTTBS-LDVUSWCWSA-N 426.498 4.354 30 40 IIEB COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1 11330416 WRMDWAIRXLOJEP-UHFFFAOYSA-N 437.883 4.423 30 40 IIEB CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1 13687026 VYXFOPUVZOZUMW-VUDXFGETSA-N 435.471 4.016 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)c1 54333092 OEMWXLFVUPTTRZ-KSEXSDGBSA-N 444.487 4.376 30 40 IIEB biogenic Cn1/c(=N\N=C\c2cc(Br)c(O)c(Br)c2)sc2ccccc21 96836809 CALZKEOKJCVVMX-OSJOWCBESA-N 441.148 4.405 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2cccc(OC)c2)SC1=S 408574231 LCNHIWNNKCGULI-UNOMPAQXSA-N 440.546 4.100 30 40 IIEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1)c1ccc(Br)cc1 408879363 FVLCTAGUPILRSQ-SSDVNMTOSA-N 441.241 4.418 30 40 IIEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 626120 BRSLKOVYKLSCFH-HXUWFJFHSA-N 431.496 4.201 30 40 IIEB C[C@H]1CCc2c(sc3nc4c(C#N)cc(C(=O)c5cc(Cl)ccc5O)cn4c(=O)c23)C1 3260985 QBEFTZRZJQAYIM-NSHDSACASA-N 449.919 4.496 30 40 IIEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)c(OC)c1 4032167 SDPHSQLEJSFFSP-QFIPXVFZSA-N 425.525 4.427 30 40 IIEB N#Cc1ccc(NC(=O)CCSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1Cl 32871011 INQQRZPYGJBBPD-UHFFFAOYSA-N 428.857 4.111 30 40 IIEB CCOC(=O)/C(=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1 36024561 SCILYWNOHBFWFY-FVDSYPCUSA-N 444.531 4.204 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 102433496 NPFCRNGDBAHRFA-ZHHPLPSFSA-N 437.536 4.488 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 102527257 DCBCXDKFTUBPKJ-HOGKFDNTSA-N 437.536 4.369 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1 102735421 YNSGBVVNGOBZJT-KZVIGXRYSA-N 426.472 4.027 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 102878998 GPGARVZLKAFHHX-WOOAAIBNSA-N 436.489 4.100 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 220198673 QKOLLYFQEQKWIX-CQSZACIVSA-N 442.459 4.063 30 40 IIEB CCCCOc1ccc(C=N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1OC 254792809 HSJJGYNRYLYCNV-UHFFFAOYSA-N 430.302 4.412 30 40 IIEB O=C1[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 408731586 NUNVTOGUQGYNJV-CZZOAKTLSA-N 428.875 4.351 30 40 IIEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(N3CCOCC3)o2)sc2c1CCCC2 408853182 ZGVOGMYDWCNFPQ-MYYYXRDXSA-N 439.537 4.330 30 40 IIEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1 409126450 OCPGGLJFAADDKY-UHFFFAOYSA-N 447.878 4.468 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1 409281422 MIUIGWBMRXUMTD-UHFFFAOYSA-N 439.313 4.241 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)c(OC)c1 2104491 TXLJVUPQSDBQGR-AQHIEDMUSA-N 446.411 4.268 30 40 IIEB biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(C)cc2c1=O 6281433 JUWZJVWFLLJXOW-ZQQNNKCXSA-N 444.487 4.332 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1 9530981 PKKZVBKLQXQVAV-QRVIBDJDSA-N 444.439 4.212 30 40 IIEB CCn1c(=O)n(CC)c2cc(/N=C/c3c(C)c(C#N)c4nc5ccccc5n4c3O)ccc21 10059843 LXSAMMKSHZLSIW-MZJWZYIUSA-N 438.491 4.280 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 19855094 SSXCLMWWITYXMJ-XMMPIXPASA-N 433.504 4.415 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20188769 ZSYVOCODEIHCDC-XMMPIXPASA-N 448.563 4.480 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20230209 CJBWBRZCNCLRRP-QHCPKHFHSA-N 434.536 4.172 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313371 OHPHZVCKSLBMAZ-JBCNATCCSA-N 434.423 4.313 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccccc2)cc1 102868345 RCHFLNAMNMZWAC-MRJHHRETSA-N 429.428 4.020 30 40 IIEB Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C3CC3)nnc2-c2ccccc2)cc1C 3324726 AFCLDNINXZJXBR-XMMPIXPASA-N 431.565 4.452 30 40 IIEB N#Cc1ccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)cc1 10220079 AUUOHQQGIAHFRG-QPJJXVBHSA-N 432.501 4.238 30 40 IIEB COc1cc([C@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567870 KONHKPFTPRLJKX-QGZVFWFLSA-N 425.456 4.379 30 40 IIEB C[C@@H](Sc1nc(N)c(C#N)c(C2CC2)c1C#N)C(=O)Nc1ccc(Br)cc1 13577389 UBARNXIKECTDRE-SNVBAGLBSA-N 442.342 4.166 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19015275 VQUOMIRZCZMSFC-DEOSSOPVSA-N 443.522 4.217 30 40 IIEB C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1cccc(Br)c1 22608200 DJXXIHCHLWQAAO-XLKFXECMSA-N 427.224 4.327 30 40 IIEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)n(C2CCCCC2)c1C 22784591 QWEQYGBUPSIYFT-UHFFFAOYSA-N 439.629 4.300 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102858403 MLZJENYJAAZNLR-AYWGPLOBSA-N 445.471 4.339 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225670005 XAYKCJONAIAFOJ-NNMXDRDESA-N 449.956 4.051 30 40 IIEB CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C=NNO)cc1 604941217 STYVDYYCTQZFDE-UHFFFAOYSA-N 444.491 4.250 30 40 IIEB N#CCCN(c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1ccccc1 1630740 VERQGKLAGGRWOM-KOEQRZSOSA-N 433.489 4.244 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c1 2103583 ITZFIGZZVWZABY-CFRMEGHHSA-N 446.455 4.442 30 40 IIEB biogenic C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)COC)c1C 2625912 BIYMHOKSRUHXHA-MRXNPFEDSA-N 425.554 4.183 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)cc1 2784382 VXXPITOKIIXKOI-ZHRRBRCNSA-N 439.533 4.005 30 40 IIEB C=CCN(CC=C)Cn1c(=S)oc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc21 3246250 AZEZWWIIPPLDMD-UHFFFAOYSA-N 445.566 4.405 30 40 IIEB N#Cc1ccccc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3530223 ZYPVQUGFUYGYBB-UHFFFAOYSA-N 432.929 4.133 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 9046570 QGXWGADOOMHTOJ-YDJIHCHBSA-N 430.907 4.243 30 40 IIEB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(C#N)cc1 9255787 PWRJEKUSIAMECT-LLVKDONJSA-N 428.315 4.225 30 40 IIEB CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2ccccc2c1=O 9632111 TYXAACIWBHBGRG-UHFFFAOYSA-N 426.929 4.308 30 40 IIEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)C)cc1 13688465 ZDXLPPAAHYXDHQ-JOCHJYFZSA-N 430.508 4.323 30 40 IIEB C=CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(NC(C)=O)ccc21 100874903 GOUDUZLFCIHJJF-QOCHGBHMSA-N 430.327 4.351 30 40 IIEB CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(F)cc2)s1 102575892 YNXSIEPISZECCW-SXWSKBOKSA-N 447.538 4.477 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)c(OC)c1 102882336 DALHPEHIOQKNMU-MOBKVPTQSA-N 433.460 4.227 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1 102883863 HZRMCMJAMLTSKV-PNHZJWGWSA-N 445.471 4.234 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 205701465 ZCOBWXGPSMFSBP-XDHOZWIPSA-N 426.450 4.405 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O 408798022 DLGFKFYTHGUOSJ-XMHGGMMESA-N 444.874 4.480 30 40 IIEB CCOc1cc(/C=N/N2C(=O)/C(=C\c3ccc(O)c(OCC)c3)SC2=S)ccc1O 1216468 PMDZIQBTCLMAQD-AKESQTLWSA-N 444.534 4.131 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)c1 9177952 FMXRKEAASYACGF-JBCNATCCSA-N 442.581 4.300 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)cc2)cc1 9224182 BNUZCMLTSUQDQW-QGZVFWFLSA-N 435.505 4.074 30 40 IIEB Cc1ccc(C(=O)OC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 15134003 RRVXXEBSBQHCJF-GFMRDNFCSA-N 434.408 4.485 30 40 IIEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 18066816 HHCGJMFJMGDFND-JOCHJYFZSA-N 431.467 4.065 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 18195437 KOBXNYIHHBLDMQ-LJQANCHMSA-N 430.464 4.274 30 40 IIEB CC(=O)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531197985 NMGIZNIHGULAFR-FMCGGJTJSA-N 442.313 4.264 30 40 IIEB C=C(C)Cc1c(OCC(=O)NC2CC2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792535 TYSYVEUNWMYRRO-UHFFFAOYSA-N 437.499 4.368 30 40 IIEB biogenic COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=NN23)cc1 9331750 CTNZWWMOANDXMJ-BFLUCZKCSA-N 432.483 4.468 30 40 IIEB Cc1c(C#N)c(NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)n(Cc2ccco2)c1C 9336288 WORWSVXOTUVFCY-UHFFFAOYSA-N 428.832 4.197 30 40 IIEB C=CCOc1c(Br)cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)cc1OC 11298490 WRTJXBGBRFQUHI-RUDMXATFSA-N 447.281 4.382 30 40 IIEB Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCN(c2ncccc2C#N)CC1 70929406 JZRNGEIKNFPQGI-UHFFFAOYSA-N 435.915 4.217 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccccc2)cc1 102868347 RCHFLNAMNMZWAC-JBCNATCCSA-N 429.428 4.020 30 40 IIEB CN1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@@H]2C1 111069195 MPFKWZDOHQBWFL-KOQLKACHSA-N 441.531 4.418 30 40 IIEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 408721021 IFQQHIBRQUEDGN-APSNUPSMSA-N 433.283 4.078 30 40 IIEB CCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)CCC3)sc2c1CCCC2 663299 OZBHMCYAUWMLTI-UHFFFAOYSA-N 441.578 4.290 30 40 IIEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2)cc1OC 1413342 QFYFCVIBPONZHL-JOCHJYFZSA-N 433.460 4.118 30 40 IIEB N#CCCN(C(=O)CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)c1ccccc1 1861467 IEGIEOJMKCIGNL-OIFMPOKBSA-N 433.558 4.391 30 40 IIEB CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc12 2392615 HODUEHUTTNHJJQ-UVHMKAGCSA-N 434.931 4.478 30 40 IIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 8899195 VIKNYKOYZQHRIA-NXLSWJSLSA-N 448.563 4.405 30 40 IIEB C/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 9059195 CNVFJLZCTUBRTC-CACIFTLBSA-N 435.336 4.334 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(OC(C)C)cc1 9270644 CXXJNWNDOWNBII-HOGKFDNTSA-N 440.540 4.139 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 9451871 MEIBXAOHPRSCOO-BXKMTCNYSA-N 440.499 4.226 30 40 IIEB O=C(/C(=C(\S)Nc1ccc(OC(F)F)cc1)[n+]1cccc(CO)c1)c1cccs1 9492977 ARZJCKDXPLUSNU-UHFFFAOYSA-O 435.497 4.180 30 40 IIEB C[C@@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 9665099 MTJMEZJZEKMJRO-LLVKDONJSA-N 426.778 4.180 30 40 IIEB CCc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(Br)cc3C)C(=O)NC2=S)cc1 9934637 NJTVPRVEBHJXCP-RSFOSLOZSA-N 444.354 4.086 30 40 IIEB C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(CCC)cc2)c2cc(Br)ccc21 10058823 CUKMDZFTPPTLKB-QFIPXVFZSA-N 428.326 4.395 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc([N+](=O)[O-])c1 10325887 WONKBWRCBBWQLZ-LJQANCHMSA-N 430.464 4.274 30 40 IIEB Cc1ccc(-c2cc(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)c3ccccc3n2)c(C)c1 12978581 LLAVTHMNFYVSIW-AREMUKBSSA-N 427.504 4.484 30 40 IIEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C(=O)O)cc2)cc1 44859064 WVKASGJCZLHMES-JOCHJYFZSA-N 442.475 4.164 30 40 IIEB Cc1cc(C(F)(F)F)nc(S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c1C#N 100141750 SRONBFYEBKWWNA-CYBMUJFWSA-N 425.819 4.358 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 102735428 YNSGBVVNGOBZJT-FIMCBBJJSA-N 426.472 4.027 30 40 IIEB CCOC(=O)Oc1ccc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1OC 137542097 XITNFAACGBXOLT-SFRCHEHXSA-N 433.511 4.062 30 40 IIEB COc1cccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c1 225391333 MDYVUGGOTOSCQL-YCPBAFNGSA-N 444.339 4.376 30 40 IIEB C=CCN1C(=O)/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C(=O)NC1=S 408902290 MTTVKWZDHXZZRK-KGENOOAVSA-N 446.503 4.371 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1 409321691 GYKYBKKPRQEXRO-LBPRGKRZSA-N 430.302 4.269 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409348277 RZGXWMKJHMJCOC-GOSISDBHSA-N 449.580 4.303 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(O)c(C(=O)O)c2)c2ccc(Cl)cc2)cc1 6143303 XTUATXDCUJNOAC-UHFFFAOYSA-N 444.896 4.300 30 40 IIEB CC(/C=C\c1ccccc1)=N\NC(=S)SCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C 8383336 BSDWPQGOMMDYPO-HTJCUNTKSA-N 429.611 4.452 30 40 IIEB N#CCc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 8849373 OIYGOAVOQMZJSK-OAQYLSRUSA-N 428.517 4.275 30 40 IIEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1 9851606 JKOKNNQTBNRNIL-PJXFJRINSA-N 445.928 4.107 30 40 IIEB Cc1ccc(C(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 9971301 VNVMITSONUJUFE-UHFFFAOYSA-N 426.524 4.324 30 40 IIEB N#Cc1ccc(C(=O)N2CCC(c3nc(-c4ccccn4)ncc3-c3ccncc3)CC2)cc1 13996975 VFGYGADGASNGIT-UHFFFAOYSA-N 446.514 4.492 30 40 IIEB Cc1c(C#N)c(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)n(Cc2ccccc2)c1C 14122921 KSMCETHEMQKCEX-UHFFFAOYSA-N 440.547 4.458 30 40 IIEB C=CCn1c(Cc2csc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)n[nH]c1=S 25681928 BPUVVWMFKRCOCQ-NSHDSACASA-N 435.962 4.233 30 40 IIEB CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O 33619591 OUSRUVHNFBYOMD-UQTBGETHSA-N 441.553 4.347 30 40 IIEB CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(C#N)c2)N(C)C(=O)N1c1ccc([N+](=O)[O-])cc1 36397952 RYGHNKIRMXFVFO-OAQYLSRUSA-N 434.452 4.305 30 40 IIEB CN(C)CCN(Cc1ccc(C#N)cc1)Cn1nc(-c2ccccc2Cl)n(C)c1=S 48364253 VYTNFVYXXPFZMQ-UHFFFAOYSA-N 441.004 4.164 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1 101288217 QMEMQMXBWUSIGQ-MRJHHRETSA-N 449.532 4.021 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Cl)c2)cc1 102708857 GSUYKDKUADUWJA-LFVOPCPISA-N 435.867 4.155 30 40 IIEB C=CCOc1cccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)c1 219159544 ZUXZKOBERQPVLQ-UHFFFAOYSA-N 434.517 4.374 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 1464714 FRXYSNGMLUBHID-KRWDZBQOSA-N 441.896 4.291 30 40 IIEB CCc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 8753646 IELPWPHYKDRYLR-ZDUSSCGKSA-N 438.582 4.156 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Br)cc1)c1cccs1 9041243 STGPBURKCWJWHD-YOEHRIQHSA-N 448.338 4.268 30 40 IIEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 9176534 AFLFPIGDTFTYJF-LJQANCHMSA-N 441.597 4.197 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9360396 ODKLYCFVXOLMCH-ZHHPLPSFSA-N 436.552 4.013 30 40 IIEB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)c1 12172842 RYXNQIQIWWSLGD-UHFFFAOYSA-N 430.873 4.010 30 40 IIEB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NC1(C#N)CCCCC1 13120938 NYPVQQLYQKRCIR-LBPRGKRZSA-N 435.347 4.322 30 40 IIEB C=CCn1c(SCc2nc(-c3ccsc3)no2)nnc1[C@H]1COc2ccccc2O1 14249636 QTCPDAAYEGVNRT-MRXNPFEDSA-N 439.522 4.380 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)c1 16741950 RQPVQXYZUXYEBB-QFIPXVFZSA-N 449.459 4.084 30 40 IIEB CN(C)c1ccc(/C=C\C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 23485255 UKQOKNKGPFYGJU-QFRWRZIMSA-N 434.592 4.029 30 40 IIEB C=CCNc1nnc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)s1 32671792 BYYZNCRBQWRACJ-CYBMUJFWSA-N 431.568 4.261 30 40 IIEB Cc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2cc1C 34791571 UPAPXVWETGETGF-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 59488797 MXCISCJGDZRDST-JJIBRWJFSA-N 446.467 4.276 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)CN(Cc3cccs3)C[C@H]3CCCO3)c2C#N)C1 107082857 RBMWWRGGIGRHGI-JKSUJKDBSA-N 429.611 4.426 30 40 IIEB CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409147846 WOVBVJSWXWRTOS-UHFFFAOYSA-N 431.448 4.052 30 40 IIEB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N 915985 QOFQREJGLRCSLO-UHFFFAOYSA-N 441.582 4.466 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCCCOc3ccc(Cl)cc3)nnc12 8725997 VQMIFTWVVQAHHD-UHFFFAOYSA-N 426.929 4.445 30 40 IIEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 8996565 NSRRNBHJZVVFGR-GHNGSUTGSA-N 437.298 4.116 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702919 VOGKZZZNOSKTAH-OAQYLSRUSA-N 438.480 4.297 30 40 IIEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)N1C 408929954 QBSXYXZKAVYPGW-DZHGSHHNSA-N 442.338 4.432 30 40 IIEB C#CCn1c(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409302900 HAQICJIAUDTWIB-UHFFFAOYSA-N 447.336 4.500 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 2658129 RLZJXILQUNOSAJ-UHFFFAOYSA-N 428.901 4.244 30 40 IIEB COc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)ccc1O 6015340 NXSVFMSUSGRXOU-QHCPKHFHSA-N 434.492 4.016 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc(Br)c2)no1 8827558 KVXUXRIHTZLHQJ-QGZVFWFLSA-N 443.253 4.430 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccc(Cl)c1 9479428 XXSZLEUXKDWZOH-UHFFFAOYSA-N 442.928 4.302 30 40 IIEB COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1 13568588 PKNBOZRIHOIBII-UTKZUKDTSA-N 435.520 4.495 30 40 IIEB COc1ccc(-n2ncc3c2C[C@H]2CC[C@H]3N2Cc2ccc(C#CC(C)(C)O)cc2)cc1 100223039 BORSODNJDBETNI-RCZVLFRGSA-N 427.548 4.265 30 40 IIEB N#Cc1ccc(CCC(=O)N2CCC(N3CCC[C@@H]3COCc3ccccc3)CC2)cc1 217598570 SNLKJVKTGAOMAV-AREMUKBSSA-N 431.580 4.163 30 40 IIEB COc1ccccc1/C=C1/SC(=Nc2ccc(I)cc2)NC1=O 408752486 IUMSVSQAVUDIJP-XNTDXEJSSA-N 436.274 4.191 30 40 IIEB CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1 408773800 XJPUAWUECCSZPJ-VULFUBBASA-N 447.491 4.079 30 40 IIEB CCCCOC(=O)c1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 408960420 FQVUNOKAIMVITH-WPWMEQJKSA-N 447.535 4.208 30 40 IIEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1Cl 3399659 YOVTZYLBCRLIRX-UHFFFAOYSA-N 446.935 4.244 30 40 IIEB Cc1c2c(c(C)n1-c1ccccc1)[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(CCC#N)N=C2 9086786 SPLKCYZPIJFMPV-JGCGQSQUSA-N 448.423 4.496 30 40 IIEB CCCCN(CCCC)CCCNC[C@@H]1C(=O)O[C@H]2C[C@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 9356570 XACOJSKEQRDALU-XKPHQYGZSA-N 434.665 4.395 30 40 IIEB O/C(CN1CCN(c2ncccn2)CC1)=N\c1nc(-c2ccc(Cl)cc2Cl)cs1 14195900 AQIBJWAKCJJFNL-UHFFFAOYSA-N 449.367 4.317 30 40 IIEB COC(=O)c1sccc1-c1ccc(/C=C/C(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)o1 33380802 GCQOENCDHMOHKB-DUXPYHPUSA-N 427.390 4.328 30 40 IIEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1 101069980 LXWSVPRYNODBAU-ILCKISKLSA-N 448.338 4.111 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1 408703000 ZOQWJJFTPLHYSM-QFIPXVFZSA-N 439.508 4.097 30 40 IIEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1 409082740 QWQHHVXVOHETRP-AQTBWJFISA-N 439.876 4.452 30 40 IIEB O=C(c1cc(O)nc2ccccc12)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1536954789 VSTVKMHHRYXUJN-GHMZBOCLSA-N 440.290 4.183 30 40 IIEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1 2642585 TWBJIPIBIXGQLY-HSZRJFAPSA-N 437.544 4.279 30 40 IIEB C=CCn1c(SCC(=O)NCCC2=CCCCC2)nc2sc3c(c2c1=O)CCC3 3359656 RUPYBZZKNKNEGK-UHFFFAOYSA-N 429.611 4.232 30 40 IIEB COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O 12466307 OXPFORPTVXTJSC-PKAZHMFMSA-N 429.520 4.131 30 40 IIEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)[nH]1 14152734 QNOSRBPUFFIKEZ-UHFFFAOYSA-N 434.308 4.293 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 35898347 ZRTJEUJHCCMWOX-RWEYRTKBSA-N 445.943 4.295 30 40 IIEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc2c(c1)OCO2 100938242 XBGHSTMJOPFYBQ-OLRQPGBRSA-N 431.901 4.049 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 222355891 JRTKRFFENADNHW-ACZYKZSVSA-N 432.907 4.306 30 40 IIEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)o1 797388 VRPNZSHHTPQAHI-ZVHZXABRSA-N 432.436 4.412 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2ccc3c(c2)OCCCO3)n(C[C@H]2CCCO2)c1C 9057937 RPILMFHXKKHMCB-QGZVFWFLSA-N 441.553 4.048 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)sc2c1CCCC2 12487776 QZYYZGOTLPBGKG-UHFFFAOYSA-N 438.513 4.188 30 40 IIEB CCOC(=O)[C@H]1CCCN(/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)C1 12529069 ZOVDMDUGIZMNSK-QAYQYMSWSA-N 448.972 4.059 30 40 IIEB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SC[C@H](C#N)CCC#N)nnc12 12545398 QIXUFJORLRRTNF-KRWDZBQOSA-N 428.521 4.186 30 40 IIEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(C)c(C)c1 13388840 YKSSLJJKWBVOHZ-LRVSTDGRSA-N 439.537 4.209 30 40 IIEB Nc1nc2n(n1)[C@@H](c1ccccc1Br)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18200666 QWIKRBULBYREHY-QGHHPUGFSA-N 442.342 4.100 30 40 IIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccs3)oc12 20219418 IRKBCFCPCMYTFP-LJQANCHMSA-N 440.521 4.033 30 40 IIEB COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 44843782 HWRXHSGBZYXHAA-BUHFOSPRSA-N 444.553 4.077 30 40 IIEB COC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218236906 HMIWOBPXWZPEPK-OKZBNKHCSA-N 440.746 4.199 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCc2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1 224521053 SAVZUMPYDGAPMC-UHFFFAOYSA-N 438.524 4.133 30 40 IIEB Cc1ccc(S(=O)(=O)Oc2c(Br)cc(/C=N/O)cc2Br)cc1 409039718 DDXMMVWPLGXIBF-CAOOACKPSA-N 449.120 4.096 30 40 IIEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O 409282258 OHBWJROCOCVEPG-UHFFFAOYSA-N 430.302 4.269 30 40 IIEB COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OC)c1 1531215970 KYFVIHQDFXCNRP-FMCGGJTJSA-N 444.329 4.356 30 40 IIEB C=CCc1c(OCC(=O)NCCC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764692 ZYYGREKARNCNNV-UHFFFAOYSA-N 425.488 4.225 30 40 IIEB biogenic N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 9308345 KYALBPLGYULVJR-YPAWHYETSA-N 429.863 4.263 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9446538 YJJWTEMKLFVUAO-ZUOKHONESA-N 447.516 4.261 30 40 IIEB CCOc1cc(/C=N/NC2=NC(=O)[C@@H](C(C)C)S2)ccc1OC(=O)c1ccc(C)cc1 9846599 XDHLJVGCNBCFAR-FINLKQIMSA-N 439.537 4.190 30 40 IIEB O=S(=O)(/N=C(\NC(=S)Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 12523976 AQJWZDRSGBPVNQ-UHFFFAOYSA-N 429.954 4.462 30 40 IIEB C[C@H](OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1)C(=O)Nc1sccc1C#N 24983107 USNCPGSLFQQVGA-HRAATJIYSA-N 444.516 4.498 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 101288277 XRHYZTJVWROICB-HOGKFDNTSA-N 430.460 4.483 30 40 IIEB CC(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101302298 QZXKIOKGPGJCTE-LPDJZZSPSA-N 434.627 4.382 30 40 IIEB CC(=O)[C@@H](C(=O)Nc1ccccc1)[C@@H](c1ccccc1)[C@H]1C(=O)ON=C1c1ccccc1 101403577 VIVNKSWALYPTLZ-DNVJHFABSA-N 426.472 4.191 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 102865987 HYSXNTHYNRAVMI-JBCNATCCSA-N 426.944 4.412 30 40 IIEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)cc1 408905615 ZWAPHAMFLQOEBP-DHDCSXOGSA-N 436.274 4.197 30 40 IIEB N#Cc1ccc(Nc2nc(C3CCN(Cc4cnn(C5CCCC5)c4)CC3)cs2)cn1 585295323 UZJWJVKGJAIKBI-UHFFFAOYSA-N 433.585 4.845 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(O)ccc1[N+](=O)[O-] 1531275648 ZDGHEKGCHQWVAC-OHBSIKEHSA-N 445.273 4.169 30 40 IIEB COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1 9348315 FXEMHYNCBKNXCH-QFIPXVFZSA-N 442.475 4.099 30 40 IIEB C=CCN(CCNc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(F)cc1 20387750 DAHRQKIQYXMKHU-UHFFFAOYSA-N 437.846 4.182 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)c1 26458991 YPVPJNBPIKIVHB-NRFANRHFSA-N 437.423 4.214 30 40 IIEB Cc1cccc([C@@H]2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@H]2COS(C)(=O)=O)c1C 32641667 YEECGHCGMDONKV-ZAAXVRCTSA-N 443.348 4.317 30 40 IIEB CCCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O 97949648 NNDGKANWNOHZEG-UHFFFAOYSA-N 444.595 4.003 30 40 IIEB CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21 1889206 HFUFWSSNRCFJOO-ZCXUNETKSA-N 431.275 4.047 30 40 IIEB CCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1 3190526 HKJWKWJZMPINAA-GMMLXXJASA-N 437.495 4.225 30 40 IIEB biogenic Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1 9125322 PZTJPLSNCUYESO-UHFFFAOYSA-N 445.475 4.252 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 9275515 WOJANUTYNNVQMJ-MRJHHRETSA-N 426.944 4.412 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(OC)c1 9289922 ARLBTIVOWCKXHA-AWEZNQCLSA-N 429.571 4.332 30 40 IIEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1cccc(Cl)c1 9441357 OPNKBIMYEMHDBW-CJTZNXQCSA-N 443.956 4.479 30 40 IIEB C=CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 9908320 IHRHPZUHHAIESQ-ODXCJYRJSA-N 434.717 4.342 30 40 IIEB CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 17113154 NWYOBVWZICOSTE-SFHVURJKSA-N 439.537 4.201 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 20190447 VXPSJANRPULTTP-FQEVSTJZSA-N 428.554 4.067 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCC)cc1 66088878 XAFLMMLPPLIIBV-QFIPXVFZSA-N 439.508 4.099 30 40 IIEB CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(CC)cc2)s1 102598855 GKKAINGIFXYHHE-UYTDBDHRSA-N 441.534 4.432 30 40 IIEB COc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1 408749900 UUGJQNOWBREILI-OQLLNIDSSA-N 436.274 4.191 30 40 IIEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OC 408932288 VJSMJVMDCMLEJP-YACCPEJUSA-N 442.537 4.353 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc2ccccc12 8926693 LJBIQMBYGKPKDE-HSZRJFAPSA-N 431.488 4.463 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(C)o1 9135567 QKKOXPOOBJTZFB-HOGKFDNTSA-N 436.508 4.488 30 40 IIEB Cc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 9323566 IMYUQFFFVZPPTB-CAOOACKPSA-N 441.534 4.027 30 40 IIEB Cc1nc2cc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)ccc2n1-c1ccccc1 10992682 FWPMUZQJJCEKRP-UHFFFAOYSA-N 438.487 4.438 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(C#N)cc1)CC2 12875485 WBUPBBKMWAAILA-XMMPIXPASA-N 433.533 4.223 30 40 IIEB O=C1C[C@@H](c2c(F)cccc2Cl)[C@@H](n2cncn2)C(O)=C1[C@@H]1NCCc2ccccc21 36383384 ADLQZXHMGGBTEF-ITEAAPOESA-N 438.890 4.067 30 40 IIEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1cccc(C(F)(F)F)c1 408537455 VOEBZERGPCZWSI-AWEZNQCLSA-N 443.303 4.326 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(OC)c1 408879177 BYUGUUDUAJBTQS-SFHVURJKSA-N 425.868 4.186 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccccc2Cl)c1 409077844 GCEUJZOXGSDEAD-HAVCNIAVSA-N 432.907 4.306 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Br 409276671 UXCYLMWBXSNLAK-UHFFFAOYSA-N 435.119 4.366 30 40 IIEB C#CCn1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409280607 LPEVNSVONNUXEP-UHFFFAOYSA-N 433.309 4.192 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1 409324290 RWZDLEYKWXWKLL-CQSZACIVSA-N 439.313 4.457 30 40 IIEB COc1c2c(cc3c1[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[N+](C)(C)CC3)OCO2 1888410 ZRWJISAAZOOQCN-DEOSSOPVSA-O 445.539 4.003 30 40 IIEB biogenic C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 8633011 QGTXMXXZJRUDRC-GFCCVEGCSA-N 442.562 4.155 30 40 IIEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 9375055 LMSHCQQVSREBAA-HXUWFJFHSA-N 448.500 4.260 30 40 IIEB COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2ccccc21 9662853 HTJLHGLCQAGTPF-AWEZNQCLSA-N 440.594 4.471 30 40 IIEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1 9850038 OAQRJWRDMCSANH-LTRAUPRXSA-N 431.901 4.018 30 40 IIEB O=C1CCCC2=C1[C@@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 12376402 BOVRJNSEXASIDI-QFIPXVFZSA-N 434.458 4.034 30 40 IIEB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccc(Cl)c(Cl)c1 12562147 VWDFOIVTRCIIQM-RGVLZGJSSA-N 443.312 4.132 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C)c(C)c2)cc1OC 18198513 JIERDUDSQHQDRN-KOSHJBKYSA-N 430.508 4.328 30 40 IIEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Br)c1OC 18917806 MPNNTGLJHOTINE-GQCTYLIASA-N 432.270 4.083 30 40 IIEB CCCCCCCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O 70691616 PTQQAVJCCKDSHB-NCGMDWTCSA-N 439.664 4.430 30 40 IIEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)C(C)C)c1)=C2 79190524 ORAMXXVNHQUWDY-UHFFFAOYSA-N 436.508 4.039 30 40 IIEB biogenic CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 101503825 RORNBABCNDBEGQ-HOGKFDNTSA-N 430.435 4.410 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 104184027 FMAASEXIPATAOT-MOBKVPTQSA-N 441.499 4.237 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccco1 107890527 SDPDUTDFKMMHMU-UHFFFAOYSA-N 426.498 4.020 30 40 IIEB COc1ccccc1/C=C1/SC(=Nc2ccccc2I)NC1=O 408748366 CSEZNSDOEUEKKP-XNTDXEJSSA-N 436.274 4.191 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 1529454240 LEAYBPKAWIRHFP-HHWKLNRNSA-N 439.490 4.216 30 40 IIEB C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCOC)cc1OC 2703633 PPFPAYOKUVLVKR-QHCPKHFHSA-N 449.503 4.175 30 40 IIEB Oc1c(I)cc(I)cc1/C=N/c1ccccc1 8404470 IVVXUTNDNOPNIZ-LZYBPNLTSA-N 449.029 4.352 30 40 IIEB Cc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1C 9262825 SWBASXAZZYMRLG-UNOMPAQXSA-N 427.485 4.266 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 9311861 VWHGEWTZRIWNMX-VOIUYBSRSA-N 441.483 4.494 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)cc1OC 9420544 KXKVJAYALPDZFP-KSEXSDGBSA-N 430.460 4.067 30 40 IIEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3O)c([N+](=O)[O-])c2)c(C)c1 12584796 KAYRIVBTSVEWHP-LPYMAVHISA-N 440.481 4.164 30 40 IIEB NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 16428538 MVWKKNLRCMVUES-CNHKJKLMSA-N 429.137 4.323 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(OC)cc2)S1(=O)=O 20063599 JGLNDLFXQZWAAB-UHFFFAOYSA-N 446.528 4.429 30 40 IIEB CCOc1cccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1 20102634 AQOCFZQHPSPLCM-UHFFFAOYSA-N 435.534 4.265 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)CSc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)n1 23327043 FBONCKHWLNLAOQ-SKDRFNHKSA-N 429.596 4.132 30 40 IIEB COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ccc2C#N)cc1 33011172 YLHWJRJIISGNQX-UHFFFAOYSA-N 433.489 4.146 30 40 IIEB C=CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccccc2)cc1OCC 34799720 LXFCHUDXYKEXKO-XKZIYDEJSA-N 433.302 4.402 30 40 IIEB COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1 102802640 WHCBMPVWLMABQL-MRXNPFEDSA-N 435.867 4.089 30 40 IIEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(Br)o1 409146197 RGHXFBVJWBDYJQ-WYTNAELNSA-N 447.288 4.268 30 40 IIEB CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O 409200759 JCHJDPBVRUUQSH-BKUYFWCQSA-N 449.532 4.042 30 40 IIEB CCOC(=O)COc1ccccc1/C=C1/SC(=Nc2cccc(Cl)c2C)NC1=O 409241735 UJMJILZOWCTGBT-WOJGMQOQSA-N 430.913 4.482 30 40 IIEB N#Cc1ccc(Nc2nc([C@H]3CCCN(Cc4cnn(C5CCCC5)c4)C3)cs2)cn1 585294389 DNZFOBLWOXCAHN-SFHVURJKSA-N 433.585 4.845 30 40 IIEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC 8461792 JXJSBQIOKVJWBB-GZTJUZNOSA-N 443.297 4.115 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O 8951541 YVCABQNMEVDYAO-HSZRJFAPSA-N 444.487 4.191 30 40 IIEB C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCN(C)C)c1 9328255 NIZQTUZJGWZCMX-HSZRJFAPSA-N 432.520 4.081 30 40 IIEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1 9409807 IMNPZLUYPXEIOQ-LGJNPRDNSA-N 426.480 4.244 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)C34CC5CC(CC(C5)C3)C4)nnc12 12427276 MXFJPWVSKKDMCK-UHFFFAOYSA-N 434.565 4.108 30 40 IIEB C=CCN(C(=O)CN1CCO[C@H](C)C1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 25836073 PCPPKLMQWOUAIS-CYBMUJFWSA-N 426.369 4.357 30 40 IIEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccc(C)cc1 32604057 CUQVLRNIPWZIAG-UHFFFAOYSA-N 442.972 4.413 30 40 IIEB COc1ccc(NC(=S)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c(OC)c1 35292344 BUQOUVXZRXKQMW-UHFFFAOYSA-N 435.553 4.139 30 40 IIEB COc1cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc(I)c1O 36624096 SWNZZSCNIXKQLI-ZBKNUEDVSA-N 436.171 4.470 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1 40139705 XJSITXGOUANHAN-JLHYYAGUSA-N 427.551 4.132 30 40 IIEB O=S(=O)(/N=C(O)/C=C/c1ccc(Br)s1)c1ccc2c(c1)OCCCO2 84490137 UWWNADSGROUOBH-XVNBXDOJSA-N 444.328 4.031 30 40 IIEB Cc1c(/N=N/c2ccc(-c3nc4ccccc4s3)cc2)c(O)n(CCO)c(=O)c1C#N 102596485 LQNPTFRJCYWNTE-OCEACIFDSA-N 431.477 4.418 30 40 IIEB C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 408917137 NMMQPLAZHQWUQG-RQZCQDPDSA-N 433.291 4.490 30 40 IIEB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1ccc(C#N)cc1 9283519 MHAOJLQTFWYSDH-UHFFFAOYSA-N 443.290 4.214 30 40 IIEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(OC)c2)s1 9329954 LJUSDCYZVDOTMT-HNNXBMFYSA-N 443.506 4.035 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 12062054 ABQDNRDTZCJHFT-HXUWFJFHSA-N 428.536 4.066 30 40 IIEB O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 38173474 FLRWJQQAWJEDGI-GZIVZEMBSA-N 426.841 4.274 30 40 IIEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1cccs1 102658473 VPSVQQVRQGDPOD-HEHNFIMWSA-N 445.285 4.395 30 40 IIEB C=CCN(c1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 224509614 DQUFHBUORBVCIN-UHFFFAOYSA-N 438.524 4.479 30 40 IIEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 409047157 NCSXVTUTWFULRI-DEDYPNTBSA-N 438.461 4.242 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 409142305 XZDBXNBMGYVCEE-LICLKQGHSA-N 443.297 4.115 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N 409280070 ANMKHNHBGZMEFK-UHFFFAOYSA-N 439.313 4.241 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(C)ccc1C 409326908 GISFYDCERQUQOT-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CCOC(=O)[C@@H](C)Oc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384493 HQWQTIKWELTGBW-OVKKOYPGSA-N 441.487 4.276 30 40 IIEB CC[C@H](C)c1ccc(OCCCOc2c(/C=N/NC(=S)NC)cccc2OC)cc1 4590016 LIDJSCRZFDSQTR-XUANBZSPSA-N 429.586 4.484 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)cc1 4789043 DLGOBMXAUMZCRT-UPKQVVFYSA-N 437.536 4.094 30 40 IIEB CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O 9193967 VKEMDJZYPQQJIZ-UHFFFAOYSA-N 447.512 4.428 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9274452 DUDXMDHGPHPPOS-IBGZPJMESA-N 436.489 4.257 30 40 IIEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Cc1ccc(OC)c(OC)c1 9582113 FBGZROABQJUCNW-UHFFFAOYSA-N 427.888 4.165 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1OC 20150056 QADUBNRGOUJFOO-QHCPKHFHSA-N 448.519 4.362 30 40 IIEB COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)cc1 32109641 FIOYQXGHBGYYGT-BWRKVRLCSA-N 437.565 4.022 30 40 IIEB CCOc1cc(/C=N/Nc2nc(SCc3cccc(Br)c3)n[nH]2)ccc1O 36610983 JYTLROSGFCTFFM-KEBDBYFISA-N 448.346 4.410 30 40 IIEB Cc1cccc(C)c1/N=C1/S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 96400536 RAZIBYSZXTXYJD-RWUVGJFLSA-N 438.509 4.334 30 40 IIEB Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)C=C1)N2 102848211 DTUZHYAJIXLYGJ-OALUTQOASA-N 445.544 4.159 30 40 IIEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1 102859722 BDJBKJZFMOMJFM-JBCNATCCSA-N 434.879 4.366 30 40 IIEB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cn(CC#N)c3ccccc23)C1=O 409382678 NJJSULFKINZUPK-NDENLUEZSA-N 444.516 4.457 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(O)cc2)cc1 1413240 ALUGDQIDMKCUQV-HSZRJFAPSA-N 429.472 4.222 30 40 IIEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O 3470632 NJXDKQLLNFKJCB-ZDUSSCGKSA-N 431.558 4.369 30 40 IIEB CCC[C@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O 13598441 OUSRUVHNFBYOMD-ONRUDAJHSA-N 441.553 4.347 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c([nH]c3ccccc32)c1=O 16837378 JZAWKRHTFABNLN-UHFFFAOYSA-N 426.448 4.073 30 40 IIEB O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N/c2ccccc2)N1C[C@@H]1CCCO1 18044610 ZUVOTKSZXLTFMO-YEUQJPETSA-N 425.466 4.083 30 40 IIEB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](C)[C@H](C(=O)OCC)C2=O)N1 36058416 KPJUJMJZSGHQRK-UAOJZALGSA-N 443.515 4.172 30 40 IIEB C=CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21 100703301 ZKPDVRDKVNHVIA-JZJYNLBNSA-N 436.356 4.412 30 40 IIEB COc1ccccc1N1C(=O)/C(=N\Nc2ccccc2)C(=O)N(c2ccc(C)cc2)C1=S 104136171 AWCHIQNFYBWLTI-QLYXXIJNSA-N 444.516 4.136 30 40 IIEB Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21 251186410 XPYCEEPZVQZANY-YJVAAYACSA-N 435.527 4.385 30 40 IIEB COc1cc(/C=N\c2ccc(I)c(C)c2)ccc1O[C@@H](C)C(=O)O 409010714 DEHPLMILXBQOGB-XGTDKWECSA-N 439.249 4.211 30 40 IIEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(Cl)cc4)ccc(=O)n2C3)cc1 4237386 NUBZVVXDYXSHRK-FXAWDEMLSA-N 429.907 4.300 30 40 IIEB biogenic,in-vitro CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccn2)cc1 5920404 ZQJJERPPYVKVTQ-LJQANCHMSA-N 434.473 4.103 30 40 IIEB Cc1nn(-c2ccc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)cc2)c(C)c1Cl 9248798 WHXYBTZJPXXJJQ-INIZCTEOSA-N 428.920 4.031 30 40 IIEB COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc(OC)c1O 9484540 JQKUGSOIVAALDP-PEBXRYMYSA-N 448.475 4.370 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 16733177 BZIGDSLGKFUHQL-RBBKRZOGSA-N 437.467 4.148 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)Oc1ccccc1 32604391 XBENRIVTKBZFAD-HNNXBMFYSA-N 438.509 4.064 30 40 IIEB COc1cc(C(=O)/C=C/c2ccc(OCc3cscn3)cc2)ccc1OCC(=O)O 40050355 ZQYXNBQKZVSVLV-XBXARRHUSA-N 425.462 4.090 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O 72391048 XXTSJAJGSWJZNU-VWLOTQADSA-N 439.559 4.386 30 40 IIEB CCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OC 101348665 PLDVVKPXBRWRGI-UHFFFAOYSA-N 429.476 4.255 30 40 IIEB COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1cccc(C(F)(F)F)c1 223735648 JRNLFZZCOHARNX-BWAHOGKJSA-N 437.443 4.001 30 40 IIEB C=CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC 408991261 PZGRSICBQWKSDG-QNGOZBTKSA-N 446.503 4.217 30 40 IIEB COC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409402109 GIHFNLPWAGHKBL-UHFFFAOYSA-N 447.878 4.151 30 40 IIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1 8612905 NZHQNUSXVLQRKC-AWNIVKPZSA-N 430.508 4.451 30 40 IIEB C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1[C@H]1COc2ccccc2O1 8861277 KKWAKOLMYDJZII-GOSISDBHSA-N 433.493 4.319 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 9272407 BJCVXLDRTWRYFE-JOCHJYFZSA-N 441.499 4.394 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1 9359026 DBDQCAIEDVZWHN-RCDICMHDSA-N 431.444 4.087 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc(C#N)c1)CC2 12979911 XLCDLTVXNKSESY-SANMLTNESA-N 427.504 4.162 30 40 IIEB CCOC(=O)c1cccc(N2COc3ccc4c(c3C2)O/C(=C\c2cccnc2)C4=O)c1 13692220 VPTYWUKDALGUCU-JJFYIABZSA-N 428.444 4.231 30 40 IIEB N#Cc1c(NC(=O)CCSc2nnnn2-c2cccc(F)c2)sc2c1CCCCC2 14184265 HJVVHTSUEIYFPH-UHFFFAOYSA-N 442.545 4.124 30 40 IIEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CCSc2ccc(Cl)cc21 24913819 XHSXYPCMVAGKRX-SFHVURJKSA-N 425.945 4.157 30 40 IIEB C[C@@H](NC(=O)CON=C1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(Cl)c1 25151110 XYYAMBLXJWXGRX-MRXNPFEDSA-N 428.920 4.218 30 40 IIEB Cc1c(F)cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1[N+](=O)[O-] 40140466 AFTKOIZZTXLDEF-UHFFFAOYSA-N 429.458 4.310 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102374119 GEUHCJHJEIPMQY-ZHHPLPSFSA-N 436.552 4.156 30 40 IIEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102646088 PHMLJZLCDKKITQ-AYWGPLOBSA-N 444.487 4.029 30 40 IIEB COc1ccc(Oc2ccc(/N=C/c3ccc(OCC(=O)N4CCOCC4)cc3)cc2)cc1 409234213 JCMWSCMZWWPJRJ-OVVQPSECSA-N 446.503 4.476 30 40 IIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OC 409293526 YVEDMAPOQYFWFY-UHFFFAOYSA-N 436.468 4.252 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 409316760 ZSSNROGTCPHNIV-UHFFFAOYSA-N 428.286 4.113 30 40 IIEB COC(=O)c1c(/N=C/c2cc(Br)cc(Cl)c2O)sc2c1CCN(C)C2 9046267 YGZUMDFVYGJOBW-IFRROFPPSA-N 443.750 4.395 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 9066028 PACLHLBECBVTHA-QHCPKHFHSA-N 445.519 4.341 30 40 IIEB CC(=O)C1=C(C)Oc2ncn3nc(COc4cccc(C)c4C)nc3c2[C@H]1c1ccco1 9216116 HBYBGCVUTYGXHU-NRFANRHFSA-N 430.464 4.300 30 40 IIEB CCCOc1c(Cl)cc(/C=C/C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1OC 9254087 PHLAYPLZGVNWBR-LLYBFZRZSA-N 448.928 4.335 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 9271634 AWKLSSBKWNVEQY-JOCHJYFZSA-N 433.460 4.384 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc(COc3ccccc3)o2)sc2c1CCCC2 9306118 GJUXUEWJSVEXTB-UHFFFAOYSA-N 426.523 4.191 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)c1 101314002 OMKHICHFQBDNGF-NXLSWJSLSA-N 448.563 4.405 30 40 IIEB CC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F 102884213 WDFMJRXKBZTXMV-GCZGRYASSA-N 448.397 4.130 30 40 IIEB CC(C)COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1 408605169 XDUKTLDDPHEAGR-PCLIKHOPSA-N 431.544 4.118 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(-c3ccc(I)cc3)o2)nc1 408749693 IVARBESVYPLUJE-GRSHGNNSSA-N 434.193 4.300 30 40 IIEB N#Cc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 409102568 YQVVRSGYMPNZFR-QGMBQPNBSA-N 427.039 4.382 30 40 IIEB Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)c1 409230279 CXAXABBACIOURA-XDHOZWIPSA-N 427.485 4.266 30 40 IIEB Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2263957 AQDCEBYNMLDYEP-LGJNPRDNSA-N 432.915 4.375 30 40 IIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5C4)[C@H]3C[C@@H]12 4088963 WTPYXBISXXLCCB-WGFBCYIXSA-N 425.569 4.376 30 40 IIEB biogenic CCOC(=O)CN(C(=O)CSc1nc2ccc(OCC)cc2cc1C#N)c1ccccc1 6134228 RUXOEMKZZAQGTJ-UHFFFAOYSA-N 449.532 4.194 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 8838011 SFCQQDTZBGGEQP-QHCPKHFHSA-N 436.552 4.312 30 40 IIEB CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)NC2CCCCC2)cc1 8951452 ZPLUIBUKWQQWPS-SDLXJUDFSA-N 449.646 4.258 30 40 IIEB Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 9061146 YRHZRDSHIAHJQY-LUOAPIJWSA-N 445.914 4.343 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2sc3c(c2c1=O)CCCC3 9463808 UJBOKNOYRWPXPR-UHFFFAOYSA-N 429.542 4.393 30 40 IIEB COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)c1 12322464 VPTUZPMVNOEBCF-ASSNKEHSSA-N 436.443 4.205 30 40 IIEB N#CCN1CCN(c2cc(-c3ccccc3)nc3c(-c4ccc(Cl)cc4)cnn23)CC1 13573935 GCRWWCRTBCSAAV-UHFFFAOYSA-N 428.927 4.362 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1C 18968030 FGLOKDYNPWQTQI-UHFFFAOYSA-N 447.535 4.157 30 40 IIEB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 19117083 VFVPUVJHZZKDQR-LJQANCHMSA-N 442.485 4.168 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 19860510 NCFRECOASIBSCJ-SFHVURJKSA-N 448.972 4.085 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19861074 GXPDOMLSXJAUBQ-GOSISDBHSA-N 448.972 4.085 30 40 IIEB CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O 96019533 MFMMYMPTZRFTKL-GOSISDBHSA-N 437.588 4.217 30 40 IIEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1 102684704 QUYTVBSVFLQOHU-ZVDOUQERSA-N 427.552 4.078 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 102804314 CJIWTIKMQSATHL-SELCWUDQSA-N 439.811 4.171 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2 102868744 IZRDHMCUVYXHNO-MRJHHRETSA-N 433.485 4.141 30 40 IIEB O=C1[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@]1(Cl)C(=O)C(Cl)=C(Cl)[C@@]21Cl 104037592 DWFAWQIONXMAJQ-SGIHWFKDSA-N 435.732 4.454 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N(C)Cc2ccccc2)S1(=O)=O 219186727 AUFDFXLEKHQEAC-UHFFFAOYSA-N 444.556 4.440 30 40 IIEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1 409082996 ULNBEBLJXJOJQQ-RGEXLXHISA-N 439.876 4.452 30 40 IIEB COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)cnc32)c1 2433456 SHHNPTVWBSROGY-RWPZCVJISA-N 446.470 4.174 30 40 IIEB C=CCN(CC=C)C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 3312008 DKHZATZVWMCYED-OAQYLSRUSA-N 448.548 4.073 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1OC 3495632 QHIZKVWHXZZZJW-UHFFFAOYSA-N 439.928 4.396 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Cl)cc2)c(OC)c1 8969938 RSVPJFQZWWSTAV-PEBXRYMYSA-N 436.899 4.364 30 40 IIEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(OC)c1 9070953 SFGYTTWWURRBJI-SFHVURJKSA-N 428.282 4.222 30 40 IIEB C=C1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 12877107 NDWXMYIKFODOCL-INBGZVBYSA-N 442.552 4.119 30 40 IIEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 16732418 HFWSAIXKTRYCIK-PGRDOPGGSA-N 437.467 4.148 30 40 IIEB O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1 17206313 SPGLQAIXLCPDNR-UHFFFAOYSA-O 437.495 4.429 30 40 IIEB CCCC1=C(C(=O)OCC)[C@@H](c2cccc(F)c2)C2=C(C[C@H](C)[C@H](C(=O)OCC)C2=O)N1 36058412 KPJUJMJZSGHQRK-GKCIPKSASA-N 443.515 4.172 30 40 IIEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc1 41107922 OTNQLBGKKCXZBP-ANDFITQPSA-N 432.505 4.122 30 40 IIEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 408534025 SBGNEHIYAAUJPO-ZDLGFXPLSA-N 430.432 4.205 30 40 IIEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 409094588 FEZRONSRRCKCML-KPSZGOFPSA-N 449.139 4.436 30 40 IIEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2 1472433 STBSAECSVDKQLU-SORXGTKQSA-N 432.977 4.458 30 40 IIEB O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1 3019179 QYHUXGQZUAPUMT-FSJBWODESA-N 436.265 4.119 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4ccccc4)n3C)c2C#N)C1 8719655 ZWUBJYFGKNRGIJ-AWEZNQCLSA-N 437.594 4.195 30 40 IIEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 9122961 SQYDMUYMADYMGX-FPOVZHCZSA-N 440.927 4.163 30 40 IIEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCCCC)c(=O)n3n2)cc1 16736560 IRXCVIPZKHGICO-PGMHBOJBSA-N 433.533 4.109 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1 20281827 UOEJXPRSGMYBJL-OAQYLSRUSA-N 442.943 4.267 30 40 IIEB Cc1occc1-c1nnc(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)n1C 32865378 JUHGXIDEGKCTCP-INIZCTEOSA-N 435.534 4.476 30 40 IIEB CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccc(OC)cc2)ccc1N1CCCCC1 100191409 YKIWWTQXXOSZDF-HKOYGPOVSA-N 429.586 4.467 30 40 IIEB COc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409294074 NIZULZKKGKVBDI-UHFFFAOYSA-N 443.345 4.239 30 40 IIEB CCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O 2367522 BNJNHSZAMVAYDK-VTCXCXIKSA-N 441.553 4.347 30 40 IIEB Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 2392549 CQTZLBIFQNWOPL-CCVNUDIWSA-N 437.507 4.203 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccco3)ccc2O1 9354178 SRYGCURNQLJXEM-QMHKHESXSA-N 429.472 4.424 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Cl)cc1 14069609 IYAMBFFJCYFXNY-UHFFFAOYSA-N 429.889 4.424 30 40 IIEB O=C(/C=C\c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 17213585 FRXRUVNVFQKNNB-SSZFMOIBSA-N 426.516 4.310 30 40 IIEB N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCCC2 17747581 FWBAUIDWWDCHST-ZFJWPNLUSA-N 443.528 4.062 30 40 IIEB Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(C)cc4)CC3)o2)cc1 21799539 ULKORNNXJYCQGQ-FMIVXFBMSA-N 442.519 4.061 30 40 IIEB COc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(F)cc4)n4c3CCC4)n2)cc1 27028181 GDRFPNMGCSXBQI-UHFFFAOYSA-O 449.531 4.299 30 40 IIEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Br)c1 104083739 KAXBUXAXPKQKFG-AWEZNQCLSA-N 436.265 4.181 30 40 IIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccccc1Cl 104700296 NHDOQXVVMJDEHU-KBZSRFEXSA-N 436.895 4.069 30 40 IIEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1 409124995 ILQJNJBHCDGFJM-UHFFFAOYSA-N 441.487 4.377 30 40 IIEB CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(OCC)c1 409294235 AOHAGPRSIZKDRE-UHFFFAOYSA-N 430.302 4.147 30 40 IIEB C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 2320175 MMWWGWSMEWYIIP-GOTYSUTNSA-N 429.929 4.495 30 40 IIEB CCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OCC 2641267 LAOZVJMABHVDRE-CQSZACIVSA-N 442.537 4.337 30 40 IIEB C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3273662 LDCLYRVYZVSKJP-OAHLLOKOSA-N 431.627 4.119 30 40 IIEB C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 8687773 SCQIRFDSLIOTGP-DHRITJCHSA-N 438.431 4.008 30 40 IIEB CCCCNC(=O)N(O)[C@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C 8951438 ZUTGPWPIPLEPLX-YVJZOELXSA-N 432.974 4.452 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2 18197193 YAVBPJMDFCCMEX-NRFANRHFSA-N 425.481 4.294 30 40 IIEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 18246126 VUNIVJAODXKIQZ-OKPNVDCHSA-N 448.523 4.424 30 40 IIEB COc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(Cl)c1OCC#N 59136125 RFOIUJOSUJUWBN-XYOKQWHBSA-N 445.859 4.062 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100974570 VAJAEPWVAQKLCD-NVAPAJGBSA-N 430.985 4.310 30 40 IIEB C=CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(F)cc2)s1 101325229 VLBMHLCAWNSEGB-DPEHCCBOSA-N 443.481 4.175 30 40 IIEB CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1 103404927 MZVXXLMWIGJEFL-AKNQKSQZSA-N 440.499 4.389 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224468541 NQTCVILPOHEQSF-UHFFFAOYSA-N 434.561 4.036 30 40 IIEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)ccc1OCC#N 409383440 VDDUYZVGFUZUQG-XECSASAGSA-N 449.532 4.381 30 40 IIEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(F)cc1 657499 JDRSWEUASQNGAM-BUVRLJJBSA-N 428.485 4.116 30 40 IIEB Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1 1354476 YXQLCSAZZFLXCD-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1 2264651 SODUETUQIMDAKL-JFLMPSFJSA-N 428.496 4.262 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 6015357 ZGDXTKXHVAUPBZ-DEOSSOPVSA-N 448.519 4.319 30 40 IIEB C=CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)c1 8845144 JSLLQTDLQPHBKL-VWLOTQADSA-N 438.487 4.488 30 40 IIEB O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 9262972 WLPQUXWWPXYFKN-XWKFZOPVSA-N 449.576 4.306 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1sccc1C 9613505 HJTHQVNKAMGJFZ-UDWIEESQSA-N 446.510 4.220 30 40 IIEB COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 13041632 WLYYKARFEDNVFI-MRXNPFEDSA-N 438.336 4.118 30 40 IIEB CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(CC)cc3cc2C#N)nc1C 13503474 MSFXXLCECQGLIE-UHFFFAOYSA-N 440.550 4.341 30 40 IIEB COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1 13785609 BRMWQJFCEFENML-LVCYWYKZSA-N 443.551 4.044 30 40 IIEB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc12 15881810 CAGCCZDWGKZGHG-UHFFFAOYSA-N 430.489 4.427 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1ccccc1 17220336 YVTMKYJETDMEKV-AULJNTNUSA-N 429.501 4.270 30 40 IIEB COc1ccc(CN/N=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)cc1OC 20196420 IQYJJABBJUSJSC-LQKURTRISA-N 431.492 4.287 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)N(C(C)C)C(C)C)nnc1[C@H]1COc2ccccc2O1 21603094 CYIHPQXBYLHWLY-VQIMIIECSA-N 430.574 4.103 30 40 IIEB C#CC(CC)(CC)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C 27194726 FYSRJPVRWIXTBF-MJGOQNOKSA-N 425.602 4.492 30 40 IIEB COc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc(OC)c1 38653674 MNSPZQBMNYNHGZ-UHFFFAOYSA-N 434.471 4.118 30 40 IIEB N#Cc1ccc(Oc2cccc(C(=O)NCc3ccccc3CN3CCC(O)CC3)c2)cc1 72306656 GCULPEBLVXMBDZ-UHFFFAOYSA-N 441.531 4.237 30 40 IIEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccccc1 96299938 CNOMGLVIFRWFCV-CZIZESTLSA-N 435.368 4.455 30 40 IIEB Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 102368266 YJPYTHLOLBTEHK-AYWGPLOBSA-N 443.503 4.194 30 40 IIEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(C(C)C)cc1 102402607 DHVJSNJOTQBYRI-MOBKVPTQSA-N 430.508 4.167 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1OC 102697446 SDNMGLGKLSQUAK-YDJIHCHBSA-N 436.489 4.095 30 40 IIEB COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(Cl)cc1 105757679 ULRPYLRFDKSICQ-NUKJZCFVSA-N 449.935 4.476 30 40 IIEB N#CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223975027 WCQYBERSQMYZHZ-UHFFFAOYSA-N 425.897 4.459 30 40 IIEB C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)NC1=S 408903810 ZUHFKQHSNUZHBM-CPNJWEJPSA-N 449.963 4.464 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OCC)C1=O 409007251 OKXZOORQVLXAGW-RGEXLXHISA-N 437.517 4.255 30 40 IIEB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 409183777 URECMNATHSOAFF-QQNJPBSNSA-N 443.886 4.098 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2C)cc1 1015242 DUZZTLRUHXPPCH-MSWMJEJWSA-N 444.896 4.479 30 40 IIEB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1Cc1ccco1 3309132 GEBNHKDOAIFZSO-UHFFFAOYSA-N 445.504 4.197 30 40 IIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)C)c1 3331973 FVBCGDSHGNLHOQ-UHFFFAOYSA-N 436.961 4.258 30 40 IIEB COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)cc1O 8872908 OMIZWKCXQXIYKF-WGOQTCKBSA-N 441.495 4.388 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21 12062048 JQQVNLNXIOAFOS-OAQYLSRUSA-N 442.563 4.374 30 40 IIEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)cc1OC 32501366 AHDXISNUEGOUGF-KSEXSDGBSA-N 444.487 4.376 30 40 IIEB N#CC1(CCc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1 34936184 ZPXIXINNTGLNEI-UHFFFAOYSA-N 433.371 4.376 30 40 IIEB Cc1cccc(C)c1N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)C3CCN2CC3)CC1 39324020 FATQZXFHYAJLKK-ULJHMMPZSA-N 446.551 4.174 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)no1 101069956 RFVNXDHCATXDJJ-GHNGSUTGSA-N 439.265 4.372 30 40 IIEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(C)cc1 409408305 XNCLTUVPSHXTST-NVXDSCFRSA-N 430.504 4.114 30 40 IIEB CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 4411137 CLEXYFLHGFJONT-KDHCTWLOSA-N 425.613 4.181 30 40 IIEB in-vitro O=C(N/C=N/c1cc([N+](=O)[O-])c(-c2cccnc2)n1-c1ccc(O)cc1)c1ccccc1 6142337 IPQQEVGRVPXDJG-UHFFFAOYSA-N 427.420 4.243 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 8951636 YSISVIIVKBXCOE-YISMEOAQSA-N 448.953 4.196 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 9008763 SIPFLOFQLOVFNV-OAQYLSRUSA-N 442.943 4.269 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9763872 BOVOSWFKSVKQMJ-IBGZPJMESA-N 435.823 4.426 30 40 IIEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)Cc2coc3c(C)c(C)ccc23)cc1 9784286 FJMCJIQRYAOCRZ-UHFFFAOYSA-N 434.492 4.481 30 40 IIEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 9846328 VCUOQARQCMYECF-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB C/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc2ccccc2c1 13423980 GEJZRUMPSIIKHX-MRYGXTKYSA-N 434.496 4.319 30 40 IIEB COc1cc(OC)cc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1 23153748 YCRQVOMZFKEHNM-UHFFFAOYSA-N 433.533 4.448 30 40 IIEB CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1)c1cccs1 27987561 YZQYFXVCZBAJOY-DENIHFKCSA-N 448.544 4.335 30 40 IIEB C=CCN1CCN(C(=O)c2ccccc2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 72391028 DIMNYXQWMUHQHA-XMMPIXPASA-N 425.532 4.078 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(Cl)cc1 78549871 NEQZWUFQBIEFCX-HXUWFJFHSA-N 429.900 4.354 30 40 IIEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 100938520 GEVUQMVXTNOLIL-LMCHCYRTSA-N 426.881 4.284 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C(/N=C2C=C(Cl)C(=O)C(Cl)=C2)c2ccccc2)cc1 101028225 OANSMKQHDKZGAY-HIXSDJFHSA-N 433.316 4.400 30 40 IIEB COCCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)S/C1=N\c1ccccc1 408932844 ZXERGSJERYCQFY-YACCPEJUSA-N 442.537 4.353 30 40 IIEB CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 409062985 DXPQGPIZQZPOQU-OEAKJJBVSA-N 443.525 4.299 30 40 IIEB COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1 719231 WZCKGUNFOTWRCE-SFHVURJKSA-N 444.281 4.033 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(O)c2)cc1 8837686 KPTUADPDTGZBHL-QHCPKHFHSA-N 444.487 4.353 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 8895964 GWBHAGCWVJHVAJ-JOCHJYFZSA-N 446.459 4.339 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@@H]2c1ccco1 9253647 IJYTWBVKDVXQLZ-LJQANCHMSA-N 428.448 4.257 30 40 IIEB N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 13592499 GCMYXDLTJRZFJQ-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35362464 VFKRYEUJVWVYMZ-UHFFFAOYSA-N 447.560 4.318 30 40 IIEB COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3c(C#N)cnn32)ccc1O 72332733 UVSICJYKBXIINM-QFIPXVFZSA-N 429.480 4.013 30 40 IIEB C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O)c1ccccc1 96570046 XTQPHPRMHVFLNP-BRUSPLQXSA-N 435.336 4.307 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102600652 KSAVKERUYVHXDR-JBCNATCCSA-N 448.431 4.208 30 40 IIEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)c1 223986446 OOZCECISFIUMDK-UHFFFAOYSA-N 438.505 4.313 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 408621861 PMRYAMZXICLEPB-UHFFFAOYSA-N 440.496 4.225 30 40 IIEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1O 408977905 ZAUZXFQFWMYHJI-BHGWPJFGSA-N 446.419 4.411 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c1 676154 AREDTRPRKHCILQ-DEOSSOPVSA-N 448.519 4.319 30 40 IIEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1 2431218 PDSOLNYZAYITGF-IBGZPJMESA-N 431.473 4.268 30 40 IIEB COc1cc(Br)c(/C=C/C(=O)c2ccc(O[C@H](C)C(=O)O)cc2)cc1OC 13365803 AWQAMXPNKKIPIA-UVMWJGKXSA-N 435.270 4.214 30 40 IIEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1[N+](=O)[O-])n1nc(C(F)(F)F)nc1N2 19642878 CVWVNAQFGZBMNA-QGHHPUGFSA-N 445.357 4.214 30 40 IIEB C=CCN(C(=O)C1CCN(C(=O)c2ccncc2)CC1)c1nc(-c2ccccc2)cs1 40058873 LJQGVRNMCMBWOM-UHFFFAOYSA-N 432.549 4.277 30 40 IIEB N#Cc1ccc(NC(=O)CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1Cl 58160116 NJQPQHSENVAAGS-INIZCTEOSA-N 439.878 4.219 30 40 IIEB Cc1nc(COc2ccc(/C=C3/COc4c(Br)cccc4C3=O)cc2)no1 84281394 CQNPXCVFTZNOSM-ZROIWOOFSA-N 427.254 4.378 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1 101189927 VBIQCRWGFXYRMR-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 102861653 VFHCYRUDRAKNLY-AYWGPLOBSA-N 436.552 4.239 30 40 IIEB COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1ccc(Cl)cc1Cl 223734297 CQPZYKFSFYNMOF-NKFKGCMQSA-N 438.336 4.289 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(O)cc2)cc1 1413239 ALUGDQIDMKCUQV-QHCPKHFHSA-N 429.472 4.222 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 8837823 LPVYQBNMLKGFOM-QFIPXVFZSA-N 449.459 4.171 30 40 IIEB N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 8844460 XHPRXZWYDKMRSL-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB CCOc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 9042112 FTGZJLLDARPEMM-OAHLLOKOSA-N 434.521 4.135 30 40 IIEB C=CCOc1c(Br)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1OC 9355020 YJIFMSDQYRNFAE-FOKLQQMPSA-N 445.317 4.190 30 40 IIEB Cc1nnc(N/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)[nH]c1=O 11990413 BZIMHBYYVSXXPK-VNSNFZHPSA-N 449.518 4.275 30 40 IIEB CSCCc1[nH]c(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)nc1C 12372024 AGYOTPQSQRPXCP-UHFFFAOYSA-N 439.610 4.453 30 40 IIEB CCC(C)(C)C1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 12853490 HMLPTQGIFXLIAY-UHFFFAOYSA-N 445.629 4.070 30 40 IIEB COc1ccc(OC)c(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1 23990265 BVZHIYGJYOYQEP-UHFFFAOYSA-N 441.535 4.007 30 40 IIEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 36638582 MUPMHDASJHXSTR-AMICBMMDSA-N 444.578 4.126 30 40 IIEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C 102860190 VEWONAWRNABOEZ-UYTDBDHRSA-N 441.490 4.356 30 40 IIEB COc1ccc(CC/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 103540270 ZZIZWKIXCHGDGZ-BRJLIKDPSA-N 446.454 4.464 30 40 IIEB C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(Br)cc1 224737841 QJHHBNQIMHDIIZ-UHFFFAOYSA-N 444.734 4.270 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)SC1=S 408573239 JINQRGFMGPEYKC-UYRXBGFRSA-N 440.546 4.100 30 40 IIEB C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408965647 WVCFYZFYGXJHTL-LDADJPATSA-N 443.322 4.361 30 40 IIEB O=c1c(/C=N/CCCn2ccnc2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 2270080 GZQYESSLMYRTQL-BUVRLJJBSA-N 428.521 4.148 30 40 IIEB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 2622532 DJZQBWZHHXHARC-UHFFFAOYSA-N 443.887 4.428 30 40 IIEB CCCO[C@]1(NS(=O)(=O)c2ccccc2)C(Cl)=C(Cl)C(=O)c2ccccc21 3095689 UFUHSNAGRHCRTA-IBGZPJMESA-N 426.321 4.130 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nccs2)c1 3608183 BVUVGWUBQVXFIQ-UHFFFAOYSA-N 433.942 4.430 30 40 IIEB N#Cc1ccc(Sc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc1 12753884 QFQZBWFOVPIIJG-UHFFFAOYSA-N 442.495 4.272 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 20059147 FAFUYSQBPAULSL-SHACYNPGSA-N 447.535 4.260 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC 20633236 YIJRYQBGHVNTBD-HXUWFJFHSA-N 435.480 4.080 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccccc1 33743142 MCJCHJXECPOKPY-UHFFFAOYSA-N 436.537 4.429 30 40 IIEB CCCCCCCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 97944126 COBGNFYCVREHPC-CGUVIMJZSA-N 436.560 4.285 30 40 IIEB CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)cc2Br)C1=O 101662565 JXJRGRNVZGSDMG-HXUWFJFHSA-N 438.366 4.367 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 408703014 ZXXOIFKZCRAIGY-SFHVURJKSA-N 430.482 4.050 30 40 IIEB Cc1cccc(NC(=O)COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 409004551 ALHPNLGSJLNJOW-YDZHTSKRSA-N 449.423 4.275 30 40 IIEB O=C(COc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1)N1CCOCC1 409238938 XGKMMSDODHQYNE-WSDLNYQXSA-N 437.721 4.091 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1 409321690 GYKYBKKPRQEXRO-GFCCVEGCSA-N 430.302 4.269 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 702713 BFBUYRHLWHHRIN-NRFANRHFSA-N 437.423 4.214 30 40 IIEB CC/N=C1\S/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1CC 8952340 YAPACYNPGAZLHU-AXBKCQHESA-N 440.521 4.285 30 40 IIEB C/C(=N\Nc1nc2ccccc2s1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9662111 OSNOVORSOHOHFY-OEAKJJBVSA-N 426.523 4.204 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 12062027 UWKOHLTZEQDHFE-FQEVSTJZSA-N 428.536 4.066 30 40 IIEB CCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 12411300 NHDCJFMLCSDPQW-PRPYNDMISA-N 436.508 4.325 30 40 IIEB C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)c(O)c3)coc12 14727610 RZHIZFURFGRHHQ-IBGZPJMESA-N 438.476 4.271 30 40 IIEB biogenic,in-vitro Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)csc2c1=O 16844989 XSTDZJJLVMHFRZ-UHFFFAOYSA-N 432.530 4.264 30 40 IIEB CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 20264794 PNWPZGXSNTWOIB-NRFANRHFSA-N 442.581 4.457 30 40 IIEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1cc2ccccc2o1 34859585 ZZMKGAJVVHKAFO-STZFKDTASA-N 430.486 4.208 30 40 IIEB Cc1ccc(/N=C2\SCCCN2C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl 102332333 ANPOLXBZZDEXJS-ZWLOYNKSSA-N 447.988 4.167 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2cccc(C)c2)S1(=O)=O 219187289 BZSHEJXMHYCTOS-UHFFFAOYSA-N 444.556 4.407 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1)[C@@H]1C[C@H]31 222323298 COQFUICHZXAQKY-WHRZDXDTSA-N 432.907 4.306 30 40 IIEB C=CCOc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 408623760 SSMNMHYYASKZCC-UHFFFAOYSA-N 436.533 4.470 30 40 IIEB COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(OC)c1 409306809 QCRXDVAWNNXPQO-UHFFFAOYSA-N 430.302 4.182 30 40 IIEB C=CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 4183295 MPUAQCLMCBZOCW-QFIPXVFZSA-N 427.566 4.204 30 40 IIEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1cccc2ccccc12 8432484 HADTVCJLUOMEIK-SODVTCOWSA-N 434.496 4.319 30 40 IIEB CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 17113608 HMUZBMWLXXEOOR-INIZCTEOSA-N 440.525 4.379 30 40 IIEB CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 20234127 NMSAUDBJUNOWKF-FQEVSTJZSA-N 428.554 4.067 30 40 IIEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCC[C@@H]3C)C2=O)cc(OC)c1OC 20624312 UAOOACARZZJCKB-PFHZTYADSA-N 439.508 4.409 30 40 IIEB biogenic O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Cl)cc3c2OCOC3)cc1 100395234 NWYZGNZARUUNQH-ZVBGSRNCSA-N 435.914 4.214 30 40 IIEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2 100821586 TTYPMGGBVLMUOY-IBGZPJMESA-N 449.507 4.471 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102545605 RFEBGTUTGHVLDJ-WOOAAIBNSA-N 438.823 4.463 30 40 IIEB CCc1nc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)O)n[nH]1 408630887 DNJUXRBXXDNUNK-ODLFYWEKSA-N 436.493 4.044 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1 408718879 RYUUGZIFECIEHF-FQDVTQBTSA-N 430.504 4.195 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC 408801748 VOGHDOGCDNQILV-MHWRWJLKSA-N 440.883 4.197 30 40 IIEB CC/N=C1\S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(=O)N1CC 408850144 GTCGPFFDVKZXLC-ZZSQQICMSA-N 427.501 4.155 30 40 IIEB C=CCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 2178364 BVAOEJPEOKPPND-UHFFFAOYSA-N 447.771 4.140 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 2502628 SOMIJQFSDKLLGB-HXUWFJFHSA-N 439.895 4.383 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 9009000 QXUXGACSTRYEJZ-NRFANRHFSA-N 432.501 4.486 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 12630525 RWHWTRDNAWPZQX-UHFFFAOYSA-N 429.889 4.424 30 40 IIEB O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1I 15223206 JKVMTHJPDOFZBU-RELWKKBWSA-N 428.229 4.296 30 40 IIEB C=CCN(C(=O)c1ccc(F)c(S(=O)(=O)N(CC)CC)c1)c1nc2ccccc2s1 32772685 VLYDBCHWRKOSHI-UHFFFAOYSA-N 447.557 4.299 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1 101101347 HJSVTDCLQGTRLO-GHNGSUTGSA-N 439.265 4.059 30 40 IIEB COC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1835833 AGRJDWBLNSSGEW-NRFANRHFSA-N 425.535 4.412 30 40 IIEB C=CCNC(=S)N/N=C/c1ccc(OCCCOc2cc(C)ccc2C)c(OC)c1 4673177 YJQKXCUCUJXZFX-PCLIKHOPSA-N 427.570 4.144 30 40 IIEB COc1ccc(CN(/C(S)=N/c2ccccc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 8691650 URGSAFREYZKEMF-QFIPXVFZSA-N 445.544 4.447 30 40 IIEB COc1ccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)cc1 12324780 OAHKHFJWQFFJGJ-UHFFFAOYSA-N 433.464 4.091 30 40 IIEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 12418652 ZQHUEUVIVQQVKK-XCVCLJGOSA-N 436.874 4.472 30 40 IIEB C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(C(=O)OC)cc3)c(=O)oc2c1 12893933 BTZJFBBLLSPYNF-UHFFFAOYSA-N 435.476 4.414 30 40 IIEB biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(Cl)cc1 20132589 LNRRUDJNMACMDF-SFHVURJKSA-N 447.988 4.333 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 20230966 URVCHKDFKXQYDU-HSZRJFAPSA-N 436.552 4.394 30 40 IIEB Cc1nnc(SCC(=O)Nc2cccc(C#Cc3ccccn3)c2)n1Cc1ccccc1 40051127 PAKUYPOFSHTKDN-UHFFFAOYSA-N 439.544 4.160 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(F)cc1 66091525 LMBQTDNLVRYTOO-NRFANRHFSA-N 427.472 4.229 30 40 IIEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(Cl)c1 100752334 YYWXPSKNXWFWGG-DHZHZOJOSA-N 449.319 4.393 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1F 170072042 BIGOEKHQDHUDSX-FQEVSTJZSA-N 442.443 4.127 30 40 IIEB C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@@H]3C)C(=O)NC1=S 223612511 KDPVBVFPPDZUHX-JJBLJPBOSA-N 425.598 4.308 30 40 IIEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)cc1 223986400 WKGJMKGFOMABON-UHFFFAOYSA-N 438.505 4.313 30 40 IIEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)SC1=S 409345631 JTLXVXSXYAIDFZ-CPNJWEJPSA-N 440.546 4.100 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc2c(c1)OCO2 1531270199 ZSSNROGTCPHNIV-SSDVNMTOSA-N 428.286 4.113 30 40 IIEB CCCCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8396750 ONTXRQLDJLBQBB-UHFFFAOYSA-N 442.585 4.149 30 40 IIEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O 8917907 LBQNYKOIAPTLPZ-UNOMPAQXSA-N 427.453 4.169 30 40 IIEB biogenic CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 9282459 SDTHBBJHMAFCGY-HSZRJFAPSA-N 443.503 4.434 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c(OC)c1OC 20610472 KBVDOOXMWPDGPW-STZFKDTASA-N 439.508 4.410 30 40 IIEB biogenic C=CCn1c(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)n[nH]c1=S 25681924 BPUVVWMFKRCOCQ-LLVKDONJSA-N 435.962 4.233 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 100462922 QRLDVGHUAXZCEK-MRJHHRETSA-N 434.448 4.017 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 102369054 DSIUMCIWEABZPI-AYWGPLOBSA-N 428.488 4.491 30 40 IIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O 409286055 YKLSLUUIKTVOID-INIZCTEOSA-N 449.507 4.187 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 409329060 CMSDCJQZKICUOF-QGZVFWFLSA-N 449.580 4.248 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1 2487275 RUJVXYFCTVMUCM-UYAOXDASSA-N 444.553 4.252 30 40 IIEB CCOc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])c(C#N)cc2c1 6134252 LSBJUYJTTOOQHN-UHFFFAOYSA-N 438.465 4.153 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC 9460851 MEWZUMFMSUUHEX-HXUWFJFHSA-N 434.448 4.092 30 40 IIEB C=CCN1C(=O)[C@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 9908319 IHRHPZUHHAIESQ-YUNKPMOVSA-N 434.717 4.342 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccncc2)C1 19015902 BQDACKSNSAQGOF-MHZLTWQESA-N 426.564 4.271 30 40 IIEB COc1ccc([C@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCOCC2)cc1 23995119 LXECIZZAEPWPDB-SANMLTNESA-N 441.531 4.037 30 40 IIEB C=CCn1c(COc2ccccc2F)nnc1SCc1cc(F)cc2c1OCOC2 27425146 WETZFCQACKXPML-UHFFFAOYSA-N 431.464 4.480 30 40 IIEB COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)cc1 105757652 KTLDQYOPSVVQCI-JQBIEYAESA-N 431.945 4.337 30 40 IIEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 409044515 VPXXDSRBGUQEAX-OVCLIPMQSA-N 449.677 4.325 30 40 IIEB CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)cc1OC)C1=C(CC(C)(C)CC1=O)N2 6631618 YUFRYGGZSIVOAX-LJQANCHMSA-N 444.557 4.074 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(F)cc1 9380003 PHAYAYWVBSOHCD-QFIPXVFZSA-N 441.499 4.394 30 40 IIEB COc1ccccc1/C=C(/C(=O)OCC(=O)[C@@H](C#N)c1nc(C)cs1)c1ccccc1 12689226 QDCMJRIHCXJLPX-QDDTUJKSSA-N 432.501 4.420 30 40 IIEB CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 13843729 ZBYGCJONFMSQRV-GTFONSFASA-N 449.985 4.087 30 40 IIEB CC(C)(C)/C(=C\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1nnc(-c2ccccc2)n1 16322634 ASZHPHSVUSUCKO-YOASITJSSA-N 436.432 4.141 30 40 IIEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)s1 17161277 JBDLBXQDNHNLDM-LJQANCHMSA-N 427.570 4.023 30 40 IIEB N#Cc1c(N)nc(SCC(=O)Nc2cc(F)ccc2F)c(C#N)c1-c1cccs1 19852331 SQSOOPXIIKTATE-UHFFFAOYSA-N 427.461 4.145 30 40 IIEB O=C(C[C@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl 21224286 HEHMXOFBTQRPMA-CYBMUJFWSA-N 432.716 4.356 30 40 IIEB COc1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 33355122 IQDAPLFORMHNNW-VXLYETTFSA-N 427.329 4.126 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 100951256 HZXMYOGIDFLNSG-QGZVFWFLSA-N 429.517 4.218 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 102801576 KXUCANNYMWJIGG-WOOAAIBNSA-N 438.823 4.463 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102803575 HPXXMMKYTUGICK-MRJHHRETSA-N 443.503 4.409 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)SC1=S 408810231 ILYSMCAWDDWULE-ZDLGFXPLSA-N 429.523 4.398 30 40 IIEB Cc1cccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)c1O 408927479 XABKJYRBKREHKQ-OAHLLOKOSA-N 444.347 4.470 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2cc3ccccc3cc2c1=O 1465997 HXKHBUSICRZBID-UHFFFAOYSA-N 431.517 4.475 30 40 IIEB COC(=O)c1ccc(/C=N/c2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 3278252 MOJJRGQKQDTINI-VEMXNMSTSA-N 426.538 4.073 30 40 IIEB CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O 9192132 SJPWXHQXOVHFOB-FGHSJCFPSA-N 447.281 4.404 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 9312185 XGCUODBJFDHEIA-NYHFZMIOSA-N 430.460 4.085 30 40 IIEB COc1cc(C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC 12285055 PIQUYFLQHCNSEL-CLSQDHKPSA-N 448.556 4.159 30 40 IIEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])cc1 12420426 JIQPLEJSMSIAEZ-LPYMAVHISA-N 436.380 4.177 30 40 IIEB Cc1ccc(C2=NN(C(=O)CO/N=C/c3cccc([N+](=O)[O-])c3)[C@H](c3ccco3)C2)cc1 12974823 JLHIXOUIZKVVCR-GQBLCDNYSA-N 432.436 4.225 30 40 IIEB COC(=O)c1ccc(COc2ccc(/C=N/NC(=S)NCc3ccccc3)cc2)cc1 13101858 XIFQYRSWIYUTHY-WGOQTCKBSA-N 433.533 4.050 30 40 IIEB Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1 16048570 CWURLAKKVCFLOV-UHFFFAOYSA-N 427.460 4.109 30 40 IIEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(C#N)c1C 16689809 JMIAYCHMXFHICW-UHFFFAOYSA-N 425.535 4.314 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccn2)C1 19015922 AMKBEEAFZRQDJN-HHHXNRCGSA-N 443.522 4.265 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 35242466 NLMOXGPLAAUMAB-QZTJIDSGSA-N 444.601 4.147 30 40 IIEB CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N1C 408912879 OLJYKFLWIMBRJN-OESWBVNESA-N 427.482 4.408 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] 409278267 CIRDTOQIUFXXQZ-UHFFFAOYSA-N 429.274 4.247 30 40 IIEB CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 8951448 KAVPYHGVWJEDGG-UGVMZYNRSA-N 435.962 4.431 30 40 IIEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1 9041970 OILZEDGUVUMCQU-JXFKEZNVSA-N 427.884 4.106 30 40 IIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccc(OC)c(OC)c1 9517170 IVANNMBVRBLBPH-HOYKHHGWSA-N 440.492 4.040 30 40 IIEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccccc1O 12562574 JGGCXWIBRKIVSI-CIAFOILYSA-N 446.872 4.201 30 40 IIEB C=CCOc1ccccc1CN(C(=O)COc1ccc(C#N)cc1)c1ccc2c(c1)OCO2 12754120 FGSMRCRXHOEZBO-UHFFFAOYSA-N 442.471 4.464 30 40 IIEB CN(C)CCCNC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 16163116 TYFPKZXOWIUUAH-UHFFFAOYSA-N 430.577 4.447 30 40 IIEB CCC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1 19499703 CZCLZULXSVVZRK-DEOSSOPVSA-N 443.599 4.218 30 40 IIEB Cc1sc2nc(CS[C@@H](C)/C(O)=N/c3n[nH]c(=S)n3C3CC3)[nH]c(=O)c2c1C 95464743 FAGFKBJTJVVSDH-VIFPVBQESA-N 436.588 4.100 30 40 IIEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CC(C)C)cc1 96793809 XGDNCXSZWLSTTC-YPYXJLKGSA-N 429.517 4.451 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1 102706736 PKLFLZPVQLMHBY-LFVOPCPISA-N 435.867 4.155 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102858401 MLZJENYJAAZNLR-ZHHPLPSFSA-N 445.471 4.339 30 40 IIEB COc1cccc(-c2cc(C(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c1 252482415 DEUBDOIKTQDVGH-PGGKNCGUSA-N 426.349 4.295 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 8856820 YJRVYTFYWPFVFT-KMDXXIMOSA-N 438.480 4.002 30 40 IIEB COc1cc(C(=O)Oc2ccc3c(c2C)O/C(=C\c2ccco2)C3=O)cc(OC)c1OC 9236396 CCWDKLDDQDHTAE-PDGQHHTCSA-N 436.416 4.449 30 40 IIEB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C#N)C1 12378162 WXKIWJWYJOGKLR-UHFFFAOYSA-N 429.501 4.008 30 40 IIEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccccc2)NCCc2c[nH]c3ccccc23)n1 15985330 FCLJZVCJBRTCSG-UHFFFAOYSA-N 427.512 4.407 30 40 IIEB aggregator C=CCNc1nnc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)s1 32671794 BYYZNCRBQWRACJ-ZDUSSCGKSA-N 431.568 4.261 30 40 IIEB C=CCN(Cc1cccc(C#N)c1)C(=O)N[C@H](C(=O)N1CCC(C)CC1)c1ccccc1 58202338 MJBQQFDSTTWBOG-DEOSSOPVSA-N 430.552 4.256 30 40 IIEB CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1 100191397 LCASMMSOJWSSTQ-LFVJCYFKSA-N 443.569 4.187 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648450 BEYIFDFPCWWGHH-BXKMTCNYSA-N 441.487 4.381 30 40 IIEB CCCCCn1/c(=N\C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101169977 MEIKDUABFZORKH-FAJYDZGRSA-N 439.519 4.069 30 40 IIEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)s1 102736604 SAIPPKVHLZVTRL-GHNGSUTGSA-N 439.924 4.430 30 40 IIEB CCOc1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N/C)c(O)c1 103454457 AHLNGZHZDPCURD-GBMPFIQJSA-N 432.343 4.496 30 40 IIEB C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(Br)cc1 224739324 WDJMMGLVGKQYOC-UHFFFAOYSA-N 438.343 4.316 30 40 IIEB C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O 263605418 PSDYWXVFQWCFEU-XRZRXWMPSA-N 434.532 4.281 30 40 IIEB CCOc1c(Br)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1OC 408735406 PRQZLIGTCJJALF-LSHDLFTRSA-N 433.306 4.024 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(CCCC)C(=O)N(CCc3ccccc3)C2=O)cc1 8431338 VQVFCJKXJQJPRG-FCDQGJHFSA-N 432.520 4.468 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 9312395 SRCPAGJZQCPCSI-FYSMJZIKSA-N 441.483 4.494 30 40 IIEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 9425595 CNVFJLZCTUBRTC-PZLKWIMZSA-N 435.336 4.334 30 40 IIEB N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCCCCC1 13777510 DRZKCMFJUIORBL-GZTJUZNOSA-N 442.541 4.467 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1OC 20150057 QADUBNRGOUJFOO-HSZRJFAPSA-N 448.519 4.362 30 40 IIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccncc1 20755375 VWSHSNNXEZKMML-LPYMAVHISA-N 445.888 4.280 30 40 IIEB COc1ccccc1NC(=O)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1 35291936 NCQBTCSUCLVQOD-UHFFFAOYSA-N 429.524 4.476 30 40 IIEB Cc1cc(C)n2nc(CCCNC(=O)Nc3cccnc3Oc3ccccc3)c(C#N)c2n1 40145994 AFUPWZDLHKEULE-UHFFFAOYSA-N 441.495 4.159 30 40 IIEB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1cc(Cl)ccc1Cl 408702446 GGFRNZOTUDBGFG-UHFFFAOYSA-N 440.352 4.244 30 40 IIEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC 408992240 SNMRFLVBDVXBKR-ZHZULCJRSA-N 434.492 4.051 30 40 IIEB CCN1C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 409238872 OCTUVLBOXMJWRM-SAPPFYIZSA-N 428.510 4.345 30 40 IIEB O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc(Br)c1)c1ccccc1 8740878 BTWFHVFPVWUYSE-OAHLLOKOSA-N 442.294 4.084 30 40 IIEB COc1ccc(Br)cc1/C=N/N=C1\SCC(=O)N1Cc1ccccc1C 9019375 QLPWOGRFVRTTPW-QLBZYLJCSA-N 432.343 4.232 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(F)cc4)nc3c1[C@@H]2c1cccnc1 9215886 ODGOMMJXWIKNDU-LJQANCHMSA-N 441.466 4.493 30 40 IIEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Br)c3)C(=O)N2C)cc1 9849894 DTYAKGUZONTFHF-VFOOBRQFSA-N 448.342 4.048 30 40 IIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1 12418716 LMFBEWKPSXTIQU-JLHYYAGUSA-N 428.492 4.078 30 40 IIEB CCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(F)cc2F)c2ccccc2)cc1 12511666 UXKVSCREZZDXLF-UHFFFAOYSA-N 444.459 4.389 30 40 IIEB C/C(=N\OCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCCO2 13527879 MZBWMSLQFHKEMO-OVVQPSECSA-N 432.476 4.416 30 40 IIEB CCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1 19499704 CZCLZULXSVVZRK-XMMPIXPASA-N 443.599 4.218 30 40 IIEB COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC 20059107 RMMXHLONTJJVIG-IQMFZBJNSA-N 447.535 4.260 30 40 IIEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21 32093623 AHXSAZINPGTIKD-DEOSSOPVSA-N 439.500 4.048 30 40 IIEB Cc1ccc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(Cl)cc3)nc2c1C 35291922 FBZXGJKCTYHGQI-UHFFFAOYSA-N 428.945 4.157 30 40 IIEB C=CCn1c(SC[C@@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)nnc1C1CCCCC1 57647596 LIENJNVDJPQXPW-UNMCSNQZSA-N 427.618 4.357 30 40 IIEB COc1ccc(CN(C(=O)CCCOc2ccc(C#N)cc2OC)c2nccs2)cc1 78976537 MRSKLIPKLNPZQT-UHFFFAOYSA-N 437.521 4.424 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102518090 UVNXHAYURSCMFS-HOGKFDNTSA-N 433.460 4.309 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2 102562445 NNCQGBPOCBRKJZ-AYWGPLOBSA-N 445.446 4.219 30 40 IIEB Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)cc3Cl)C2=O)cc1 408537681 WQIOCRNOBWYLOL-CYBMUJFWSA-N 434.677 4.012 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(F)cc1 2342052 NWFGVGIPZBNVJA-UHFFFAOYSA-N 428.489 4.018 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC(C)C)c(OC)c1 2487050 GKTIQJRNVKJGRZ-OAQYLSRUSA-N 444.553 4.109 30 40 IIEB O=C(O)COc1ccccc1/C=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 3263892 UGBAMGFDHMZJAA-GZIVZEMBSA-N 431.823 4.143 30 40 IIEB C=CCN(C(=O)/C=C/c1ccc(C)o1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12691503 GSTBSMBXCQQWIZ-FMIVXFBMSA-N 428.535 4.347 30 40 IIEB CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)n1 13509421 MRSCXDALFWJJCU-UHFFFAOYSA-N 440.550 4.016 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1Cl 16733459 NXLSENUSKKQFIW-HXUWFJFHSA-N 446.906 4.018 30 40 IIEB Nc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18200659 JSMQERGMOKIAOP-DIFFPNOSSA-N 431.443 4.356 30 40 IIEB C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1cccc(Br)c1 22608204 DJXXIHCHLWQAAO-CLAHSXSESA-N 427.224 4.327 30 40 IIEB C=C(C)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1 22671326 DIGDSTOGYKIMJZ-UHFFFAOYSA-N 427.595 4.125 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 100229897 RVDYFDAXNLKYJU-XEKYSJLXSA-N 426.394 4.352 30 40 IIEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12 101054939 KJKWHJHRTNNCGY-LQKURTRISA-N 429.528 4.144 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)ccc2O1 102771214 RQUDILXSBYUZPA-WZLGSTDNSA-N 440.499 4.069 30 40 IIEB CCCCCCCCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CCCCCCCC 103013221 BTCYRIJTSVAVGE-UHFFFAOYSA-N 437.668 4.283 30 40 IIEB C=CCN(c1ccc(C(=O)NCCCOC2CCCC2)cc1)S(=O)(=O)c1ccccc1 224378161 OJSWSQPQMPMVNA-UHFFFAOYSA-N 442.581 4.147 30 40 IIEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1OCC(=O)O 227149577 BYUMITQTCCSWOE-UHFFFAOYSA-N 440.492 4.256 30 40 IIEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C 408588365 JBCLTQHEHCUIMO-IURKVYRISA-N 433.939 4.443 30 40 IIEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c([N+](=O)[O-])cc1OC 408738846 PCVMZVXVKSYMRZ-IUXPMGMMSA-N 433.873 4.465 30 40 IIEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)S2)cc1 408934005 KRAQAESUWYNWBJ-ZHZULCJRSA-N 433.489 4.466 30 40 IIEB C=C(C)Cc1c(C)nn(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c1C 604405581 QZPFTVGGFVVGQQ-CWWSAELMSA-N 436.644 4.430 30 40 IIEB biogenic Cc1ccc(S(=O)(=O)OC[C@H]2CC=CC[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1716906 FWXAZVOMICLQBJ-RBUKOAKNSA-N 445.493 4.048 30 40 IIEB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCc1c(F)c(F)c(F)c(F)c1F 9958290 WXXKBXYPZFKUBH-KRWDZBQOSA-N 437.311 4.158 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13059431 RXOPAZWQRSKVHK-OWJWWREXSA-N 447.535 4.260 30 40 IIEB C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O 14727608 FSQKKJIBNQATIX-IBGZPJMESA-N 438.476 4.271 30 40 IIEB biogenic,in-vitro N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1 19927843 JGCCGVSNZWGSKD-UHFFFAOYSA-N 448.733 4.490 30 40 IIEB N#CCCSc1ccccc1NC(=O)CCNC(=O)c1ccc(Br)cc1 95953512 QQACWKOFDQINQE-UHFFFAOYSA-N 432.343 4.213 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 100302896 JRTKRFFENADNHW-HKCGPZDASA-N 432.907 4.306 30 40 IIEB CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 100539454 GAAHYTGLFSZEGM-QHCPKHFHSA-N 438.568 4.407 30 40 IIEB CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1OC 101387909 MYTOWYWFLFFAKW-UHFFFAOYSA-N 443.503 4.298 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1 102545444 DWALJTUBOCKETF-JBCNATCCSA-N 429.428 4.020 30 40 IIEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C 408588354 JBCLTQHEHCUIMO-DVNLOIAZSA-N 433.939 4.443 30 40 IIEB COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409298476 XASZMKKVCVGNQP-UHFFFAOYSA-N 444.329 4.356 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OC)c1 409314148 DYILCYXAGZRVRA-UHFFFAOYSA-N 444.329 4.401 30 40 IIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)ccc1C 409345131 JZDXXCZTZJGOGO-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)c1 2424502 ZJSLAFNSPDXFAG-QHCPKHFHSA-N 432.520 4.245 30 40 IIEB COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC 9281597 GDWBRFLOONFRAK-XPWALMASSA-N 442.519 4.209 30 40 IIEB Cc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1 17011023 FJSNDUGYWXMARJ-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 19938381 RWRGLDIBMLRUBC-OAQYLSRUSA-N 442.581 4.457 30 40 IIEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1cccnc1 102520433 PEHNMEDRPBUEOI-JBCNATCCSA-N 434.879 4.366 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 102891082 BGRIRFNPAOZWPU-ZHHPLPSFSA-N 443.503 4.277 30 40 IIEB O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)c1ccccc1)C2)c1ccc(Br)cc1 1799191 WIHBBLOJXUMORN-LBVATQBMSA-N 429.334 4.098 30 40 IIEB COc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 2245712 BHTDHSLZNUKLGE-QFIPXVFZSA-N 441.466 4.467 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(OC)cc2)nnc1[C@H]1COc2ccccc2O1 8747895 HGKQDFYAYQIMAT-MGPUTAFESA-N 437.521 4.349 30 40 IIEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1 9412663 HLUNKLHGKLCBHN-BXKMTCNYSA-N 448.563 4.273 30 40 IIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(OC)ccc2OC)C1=O 9721131 MICZFHDAMBOQMR-UYRXBGFRSA-N 441.505 4.256 30 40 IIEB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 12730671 UTNSMQYAVCKAPJ-LJQANCHMSA-N 436.861 4.281 30 40 IIEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccc(OC)cc1OC 13388850 PKUCKRWTZJXJPY-ZPKJPUMHSA-N 441.553 4.301 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015436 ZOUGBHMYUZQRBA-RUZDIDTESA-N 425.532 4.078 30 40 IIEB N#CCCn1cc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c2ccccc21 57709191 UAVLNPPCIUTOSA-UHFFFAOYSA-N 425.275 4.455 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 102527250 DCBCXDKFTUBPKJ-MOBKVPTQSA-N 437.536 4.369 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(OC)c3O)S2)cc1 408964053 FLTARBQPNZCBAQ-OVCLIPMQSA-N 435.299 4.064 30 40 IIEB COc1cc2c(cc1C[C@H]1S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 409148388 YVYSBLMQEXGCRM-BXBKDCBCSA-N 438.427 4.247 30 40 IIEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)N(CCC#N)c1ccccc1 3355809 MYRXCLYETMNIGM-UHFFFAOYSA-N 433.537 4.082 30 40 IIEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3sc(C(C)=O)c(N)c32)cc(OC)c1OC 9267122 KLGLPIZQUBXRJX-INIZCTEOSA-N 428.510 4.123 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)cc(OC)c2)cc1 12409774 FVCJBYZLNLYHJF-FPTDNZKUSA-N 448.479 4.075 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccccc3Cl)nc12 12555468 XNRONOBTHBBLIC-UHFFFAOYSA-N 425.945 4.109 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3OC)NCC)C2=O)cc1 15930113 FYZLTRHPPCHDFF-HXUWFJFHSA-N 441.553 4.146 30 40 IIEB C=CCN1CCN(C(=O)c2ccccc2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015539 OJTNCYYQKGKBML-VWLOTQADSA-N 425.532 4.078 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 19938516 YTADPCZAAVMHQD-XMMPIXPASA-N 448.563 4.480 30 40 IIEB CCCCOc1ccc(C(=O)NC(=S)Nc2sc(C(=O)OC)c(C)c2C#N)cc1 32115756 RJDUSFOTCXMEKO-UHFFFAOYSA-N 431.539 4.021 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1 101314032 SKCPUTFAPNHQOB-AYWGPLOBSA-N 426.472 4.268 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)ccc1OCc1ccccc1 222317310 DQEWPBQEJQQZNT-OSMUVYSLSA-N 442.515 4.051 30 40 IIEB CCCCOC(=O)c1ccc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)cc1 409356210 FRDIFICDGVOLCO-UHFFFAOYSA-N 431.448 4.201 30 40 IIEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 1531385450 XGZOSYILHBCZPT-MFKUBSTISA-N 444.447 4.261 30 40 IIEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)cc1OC 626207 LCMCPUUPCCIYQY-FQEVSTJZSA-N 439.489 4.179 30 40 IIEB Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 879021 KMGBCYJHCZPTNB-UHFFFAOYSA-N 433.533 4.204 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 6281088 MXQIDNGMPRHHHE-QFIPXVFZSA-N 430.460 4.326 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3ncnn32)c(OC)c1 6924592 LMUWLGFPFBAZSV-FPTDNZKUSA-N 436.899 4.364 30 40 IIEB CCc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C)o3)cc2)cc1 17094488 GRANEOUTFPDILG-JLPGSUDCSA-N 425.510 4.105 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccncc2)C1 19015930 DHYFAIJJQCTMIO-HHHXNRCGSA-N 443.522 4.265 30 40 IIEB C=CCN(Cc1ccccc1Cl)C(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 32071568 NFTAVNCHDGTHHM-UHFFFAOYSA-N 437.927 4.490 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 33834372 AIPDHJPPNYVCHT-TZLWWADESA-N 431.554 4.011 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc12 33936416 MJDRNAFGILWDRT-ZFGLAFRWSA-N 433.504 4.016 30 40 IIEB COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2NC(C)=O)ccc1OCC#N 57991255 IVWOFEDWEZEFIB-XBXARRHUSA-N 433.386 4.227 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc(=O)n2ccc(C)cc2n1 89286388 GTKXHWVBMAHNGD-UHFFFAOYSA-N 447.564 4.214 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 100935529 DAPMSDRZMYYKSJ-FTINUGQLSA-N 429.907 4.484 30 40 IIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223571363 AFGVGDUIUGOMSU-SANMLTNESA-N 444.531 4.146 30 40 IIEB CCOC(=O)c1c(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 409062949 DJLZIEFTYJPHGK-OEAKJJBVSA-N 443.525 4.299 30 40 IIEB N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC[C@@H]2c2n[nH]c(-c3ccccc3)n2)n1 513100736 CHATZZORMKNSPL-LJQANCHMSA-N 442.458 4.037 30 40 IIEB C/C(=N\OCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc2c(c1)OCO2 8825939 KPMNZLRLEZRLFD-CVKSISIWSA-N 445.427 4.159 30 40 IIEB CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3CC(C)C)cc1 12566139 TYWGBUDKGAEYQC-SFHVURJKSA-N 439.581 4.115 30 40 IIEB CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1 13424344 KGFVWKDVKRLGES-VUDXFGETSA-N 435.471 4.016 30 40 IIEB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccco3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1 13752333 NCSMTRKYTGZXKW-SDHOMARFSA-N 449.466 4.489 30 40 IIEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\NCc3ccc(F)cc3)S2(=O)=O)cc1 20558834 HPLKCXQTWPYZKC-HZHRSRAPSA-N 436.508 4.298 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 34714195 ADXNIOQNGTVXAY-SFHVURJKSA-N 449.580 4.303 30 40 IIEB N#Cc1ccc(CCC(=O)N(C[C@@H]2CCN(Cc3ccccc3)C2)CC(F)(F)F)cc1 72304630 GJRRHFWMLUNFRL-JOCHJYFZSA-N 429.486 4.404 30 40 IIEB CCOC(=O)/C(=C\Nc1cc(-c2ccc(Cl)cc2)sc1C(N)=O)C(=O)C(F)(F)F 100038300 UZPCZDVLARWNBJ-FLIBITNWSA-N 446.834 4.158 30 40 IIEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1O 409303998 IUUXYVRRNOLSSX-UHFFFAOYSA-N 426.388 4.306 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 9312397 SRCPAGJZQCPCSI-UPCLLVRISA-N 441.483 4.494 30 40 IIEB O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9359990 DXGSOSQRAGPJBF-HXUWFJFHSA-N 444.399 4.076 30 40 IIEB CCCCCn1c(SCC#N)nc2cc(C(=O)N(C)Cc3ccccc3)ccc2c1=O 10433590 YOKRXSXIIDKDTB-UHFFFAOYSA-N 434.565 4.475 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)c(OC)c1 18198818 JESFAYUCUBODLN-OAQYLSRUSA-N 449.536 4.005 30 40 IIEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20192682 JAFZOOLCAWKTAJ-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 100302893 JRTKRFFENADNHW-OKDGVAFVSA-N 432.907 4.306 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl 408854411 FISOBUBUQIENLQ-CXUHLZMHSA-N 443.286 4.289 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 409122831 CFGQRJZTNSFEFZ-GZTJUZNOSA-N 431.261 4.246 30 40 IIEB C=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCC3 3267306 ZLGWUNYYVPBMDO-UHFFFAOYSA-N 437.590 4.204 30 40 IIEB COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC 6443276 ONRLMHHSKRJDHN-FATZIPQQSA-N 447.535 4.260 30 40 IIEB CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccccc2)cc1 8974660 KYYNPDYZEUUVNQ-NRFANRHFSA-N 437.503 4.389 30 40 IIEB C=C(C)COc1cc2oc(=O)c(CC(=O)N=c3[nH]c4ccccc4[nH]3)c(C)c2cc1Cl 9060425 MVHRFOSZVNYDOY-UHFFFAOYSA-N 437.883 4.189 30 40 IIEB COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1 12418621 GSWKCKZCSAURAH-NYYWCZLTSA-N 448.910 4.341 30 40 IIEB C#CCOc1c(I)cc(/C=C2\C(=O)Nc3ccccc32)cc1OCC 12468810 DKRCHRGPJBLRAT-GDNBJRDFSA-N 445.256 4.195 30 40 IIEB Cc1ccc(C(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 14730264 VHQUQICQVPOWOP-UHFFFAOYSA-N 444.514 4.463 30 40 IIEB COc1ccccc1N/C=C1/C(=O)c2ccccc2N(Cc2cccc(C)c2)S1(=O)=O 20132699 ZHIRFYWKMSRPLJ-HAHDFKILSA-N 434.517 4.490 30 40 IIEB N#CCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20233681 AODQPNMNAIOCCM-UHFFFAOYSA-N 439.924 4.240 30 40 IIEB CCOc1cc(/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cc(Br)c1O 60097797 PUXAUKRSVHJZBO-VOTSOKGWSA-N 432.270 4.406 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C 102925844 RVNJFIUOAZTBGE-MOBKVPTQSA-N 432.451 4.160 30 40 IIEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408911778 DIZYLSNZGHMOIV-BHGWPJFGSA-N 447.411 4.177 30 40 IIEB CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(F)cc1 409013204 MFJJEMIYWTZAAU-JPAFZBBFSA-N 444.484 4.310 30 40 IIEB CN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)N(C)C1=S 409042576 YLCRLOSVFOBGSA-MFOYZWKCSA-N 432.332 4.474 30 40 IIEB COCc1cc(C)nc(N/N=C/c2cccc(Oc3nc(Cl)ncc3F)c2)c1C#N 409072684 RTKGADNGEWCALY-YCPBAFNGSA-N 426.839 4.229 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1 1071947 PVCPYDRNGQDVCV-FQEVSTJZSA-N 434.473 4.477 30 40 IIEB CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O 3646439 OVJPSVMIGSFSOV-SFHVURJKSA-N 427.504 4.019 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 9453533 QWTGSPXRODIELI-NRFANRHFSA-N 433.485 4.298 30 40 IIEB C=CCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c2ccccc21 9637661 LOTNPBMPAMDMOI-VXPUYCOJSA-N 436.558 4.042 30 40 IIEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2cccc(Oc3ccccc3)c2)c2ccccc21 18201132 CVRKIFLCWJCMSB-IBGZPJMESA-N 435.439 4.021 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2ccccn2)C1 19015876 YTEQPBAPSFCRKD-HHHXNRCGSA-N 426.564 4.271 30 40 IIEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1sc2c(c1C#N)CCCC2)OCO3 35310934 NJNFSSHDJQCPIE-UHFFFAOYSA-N 448.529 4.378 30 40 IIEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)c2cc1OC 44167548 GNSNANUXSCAKEU-UHFFFAOYSA-N 448.498 4.426 30 40 IIEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4OC)CC3)c2c1 44167585 HXDUULYGWPJELA-UHFFFAOYSA-N 444.535 4.047 30 40 IIEB C=CC[C@@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)S 64219218 QAVBUGLCIVYDDW-XOBRGWDASA-N 425.506 4.017 30 40 IIEB O=C(O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 95670085 JEDHLIXWSMGAEZ-UWTATZPHSA-N 430.063 4.377 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 102720354 MTFZUYYNIDYFMU-AYWGPLOBSA-N 436.552 4.192 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102800872 NMFPJEMVLARMBX-JBCNATCCSA-N 448.406 4.369 30 40 IIEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S1 408862787 MFETWNKCADRLCY-SXGWCWSVSA-N 449.326 4.372 30 40 IIEB CCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1 715021 PWURNSVQVZHEME-SGEDCAFJSA-N 440.547 4.332 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1 909491 MTDLULBPFFSKIT-QRQCRPRQSA-N 439.533 4.387 30 40 IIEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)c1 1270341 YSRWSFVUHKKZLE-MZJWZYIUSA-N 436.475 4.315 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O 2386322 BSINFTURCUHIAD-UHFFFAOYSA-N 445.566 4.009 30 40 IIEB N#Cc1ccccc1Cn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21 8442475 MGJLKAUBHFUWIL-CFRMEGHHSA-N 432.508 4.332 30 40 IIEB CCOc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 9042113 FTGZJLLDARPEMM-HNNXBMFYSA-N 434.521 4.135 30 40 IIEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 9358890 JIZVTCKKJBYBRL-QHCPKHFHSA-N 445.471 4.495 30 40 IIEB c1ccc2c(c1)nc(SCCSc1nc3ccccc3n1C[C@@H]1CO1)n2C[C@@H]1CO1 9370504 ZEYAGYHGZLRXAY-HZPDHXFCSA-N 438.578 4.068 30 40 IIEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1O 9484417 JITRCYJDYGHDSV-NRFANRHFSA-N 445.519 4.471 30 40 IIEB COc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1OC 12467310 GAUJCOLPOQBZTH-VEILYXNESA-N 443.547 4.434 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccccc1 12622079 CPIZMEKKKQVRDJ-PXLXIMEGSA-N 440.481 4.240 30 40 IIEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OCC)cc3)S2)cc1 18276354 MQKXUDFNNOAKLD-KHUIZHDGSA-N 441.553 4.464 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccs1 20133671 DRCCZKDSKZRGRX-HXUWFJFHSA-N 428.554 4.067 30 40 IIEB CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1 20589276 IGVJVLUENUGMHX-RXVVDRJESA-N 433.533 4.024 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccco1 34887893 WFUMCMGOCAJFHK-UHFFFAOYSA-N 426.498 4.022 30 40 IIEB CC[C@@H](C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1 408600767 FZEKDUDFIDINKX-UPMNJHNBSA-N 431.544 4.261 30 40 IIEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1 409407209 SRPPYMZIAGZSDK-SNHGZMDHSA-N 436.895 4.069 30 40 IIEB CCCCN(CCCC)CCCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12 4073379 XACOJSKEQRDALU-WJXVZKHPSA-N 434.665 4.395 30 40 IIEB biogenic CCOC(=O)c1sc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(C#N)c1C 9663426 GTKYIFKIXIWDPZ-UHFFFAOYSA-N 448.500 4.353 30 40 IIEB C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)c1 10552678 QANZPXJSTONTTM-UHFFFAOYSA-N 439.562 4.015 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(C(C)C)c1 32858404 YAILYPBRFJPJKC-UHFFFAOYSA-N 427.618 4.347 30 40 IIEB CCc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 44792250 GFYWHRDYQVNWDH-UHFFFAOYSA-N 433.533 4.149 30 40 IIEB N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 57487571 VXKWMJANWXIVNP-UHFFFAOYSA-N 436.493 4.189 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc2c(c1)OCCO2 102562437 NNCQGBPOCBRKJZ-ZHHPLPSFSA-N 445.446 4.219 30 40 IIEB C=CCN(c1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1)S(=O)(=O)c1ccccc1 224374301 YDJJXDJYWWHTKY-UHFFFAOYSA-N 449.532 4.279 30 40 IIEB Cc1cc(/N=C\c2ccc(OCC(=O)O)c(Cl)c2)ccc1I 408818160 NDOOYGUSMASBON-UWVJOHFNSA-N 429.641 4.467 30 40 IIEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2055166 NEXROSKZIVDRCJ-OAQYLSRUSA-N 425.525 4.421 30 40 IIEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 2362618 SLYCYERGDVUQCV-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCCCC3 3483407 KZFGRLWWZNCSKP-QFIPXVFZSA-N 444.626 4.059 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1 6407762 CTBRCXNQCGEARW-SFHVURJKSA-N 437.477 4.096 30 40 IIEB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1cn(CCC#N)c2ccccc12 9127147 CJXJCRRBLVQNIO-JXMROGBWSA-N 440.425 4.083 30 40 IIEB Cc1ccc2nc(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)n2c1 9987668 CITCYBKJYVYOGT-UHFFFAOYSA-N 427.485 4.383 30 40 IIEB Cc1nn(-c2ccccc2)c(O)c1/C=N/CCC/N=C/c1c(C)nn(-c2ccccc2)c1O 16249366 DYJFATUGPXVSCF-CTVDDJEBSA-N 442.523 4.014 30 40 IIEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc2c(c1)OCCO2 17248996 VRDGPXPXPGXDCJ-UHFFFAOYSA-O 445.326 4.106 30 40 IIEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C1 32765214 WRUPKMHBDWBHDQ-VWKPWSFCSA-N 438.528 4.290 30 40 IIEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)O)o1 33596112 CSYDQWAKAVJGPK-MWYAZZEHSA-N 435.358 4.425 30 40 IIEB COc1cc(/C=N\N=C2/NC(=O)CS2)cc(Cl)c1OCc1c(F)cccc1Cl 39389374 KIUJUFPHAZTRQX-HOEBFWFUSA-N 442.299 4.273 30 40 IIEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1 70010398 RZRPVEQAXGIFED-UHFFFAOYSA-N 438.503 4.093 30 40 IIEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1 102748122 DBFZKAIKBXCCGU-GROYHEBESA-N 441.896 4.135 30 40 IIEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 223962791 SHJUANQPJSNSMK-UHFFFAOYSA-N 426.469 4.444 30 40 IIEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 224900969 XIIKHTIOLSWZPV-UHFFFAOYSA-N 443.750 4.442 30 40 IIEB CCOCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccccc1 254838110 IJZDQXBDYPKIBO-FWSLEZFUSA-N 437.565 4.164 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OC 408772854 RVOYBLUSRWTTCN-LDADJPATSA-N 440.883 4.142 30 40 IIEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 409037626 YAXCOPPSUXBDEU-UHFFFAOYSA-N 426.469 4.132 30 40 IIEB C=CCN1C(=O)N/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C1=O 409137048 SYBXPRWLUQCLCS-KGENOOAVSA-N 429.432 4.406 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(F)c1 8921421 UNSQFHVWGPILAB-HOGKFDNTSA-N 436.483 4.335 30 40 IIEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20219456 JUWASCMQUVHRSZ-JOCHJYFZSA-N 440.515 4.143 30 40 IIEB CCOc1ccccc1/N=C1/SC[C@@H](C)N1C(=O)CCc1ccc2c(c1)OCCO2 24706474 UFCZEHSZPMSJIE-QOJBGXHZSA-N 426.538 4.441 30 40 IIEB CC(C)COc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cn1 40140467 GRXBXPGLBIMTSX-UHFFFAOYSA-N 425.539 4.384 30 40 IIEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 49574887 WCIMRGACESMXNX-HXUWFJFHSA-N 441.531 4.247 30 40 IIEB CCOc1cc(Br)c(CC(=O)[C@@H](C#N)c2nc(C)cc(C)n2)cc1OCC 95951451 XMZJDWBEWWSBHH-OAHLLOKOSA-N 432.318 4.072 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 101288022 MMICUZSCAIRXMP-ZHHPLPSFSA-N 444.462 4.407 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccccc1 224470372 JKIRSRXUFIYOPF-UHFFFAOYSA-N 446.572 4.262 30 40 IIEB CN1C(=O)/C(=C/c2ccc(OCC#N)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1 408796721 OXSCPVXGBLNECH-RVIYGNEXSA-N 427.869 4.174 30 40 IIEB CCOc1ccc(/C=N/Nc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)c(O)c1 6600692 VOVLDZWZDYCCNV-MFKUBSTISA-N 428.496 4.496 30 40 IIEB O=C(C[C@@H]1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O)NCc1ccccc1 9850739 PWSRUNPHMRUUKH-HNNXBMFYSA-N 441.862 4.284 30 40 IIEB C=CCOc1ccccc1CN(C(=O)c1ccc(NC(N)=O)cc1)c1ccc2c(c1)OCO2 14139450 QICCJCHVPUNNRQ-UHFFFAOYSA-N 445.475 4.318 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OCC)c1 15920397 VQODXPUHOQVLSA-QHCPKHFHSA-N 446.588 4.368 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1Cl 16733461 NXLSENUSKKQFIW-FQEVSTJZSA-N 446.906 4.018 30 40 IIEB O=S(=O)(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1ccccc1 19642849 KQPOIQZMGBLXTR-HYARGMPZSA-N 445.338 4.341 30 40 IIEB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 20312936 DIQOTIRKPMYORV-UHFFFAOYSA-N 442.922 4.298 30 40 IIEB O=c1[nH]c2ccccc2nc1NN=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20366564 YDJPYIOUBGTAMH-UHFFFAOYSA-N 436.825 4.059 30 40 IIEB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 23463595 UTHZKWFQTIARMT-AREMUKBSSA-N 439.471 4.007 30 40 IIEB Clc1cccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1Cl 30295363 UROLYHVUHRWEGV-QRVIBDJDSA-N 444.326 4.205 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32635074 PQLMFCGOIKEQAY-ZWMOIHGJSA-N 435.398 4.031 30 40 IIEB COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(OC)c1OC(C)=O 59418054 OPVUARZWIDVONL-LICLKQGHSA-N 432.885 4.174 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 102797743 ZYYJQXOTTUARKG-HOGKFDNTSA-N 432.451 4.160 30 40 IIEB CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F 102884209 WDFMJRXKBZTXMV-GETOMWPZSA-N 448.397 4.130 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 169683749 KBOUVPHBLTYJCY-RODICGMPSA-N 425.828 4.039 30 40 IIEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1 408990655 LHMDEXAEUVJDSE-LGMDPLHJSA-N 446.517 4.298 30 40 IIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccccc2)C1=O 409077861 ANNRERZRVMPFCM-RGEXLXHISA-N 437.517 4.223 30 40 IIEB O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1OCc1ccccc1F 409351291 SZYDRFFXIHQLQI-DNTJNYDQSA-N 439.331 4.361 30 40 IIEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCO2)C3=O 524729510 WJHURTBTPVQBLL-HSGPEQJXSA-N 443.411 4.227 30 40 IIEB biogenic COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 719234 LJMGDPDHFDNDJQ-LJQANCHMSA-N 446.297 4.264 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 2069340 ALWZVTRHYVZHAU-NRFANRHFSA-N 443.540 4.270 30 40 IIEB C=CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc3c(c2c1=O)CC[C@H](C)C3 3458712 HUSIUIGGGJOXSY-LBPRGKRZSA-N 430.551 4.441 30 40 IIEB COc1ccc(CN2C(=O)c3ccccc3[C@H](/C=N\OCc3ccc(F)cc3)C2=O)cc1 8672037 LSRGFHKCOSGKKJ-NIHGUFKWSA-N 432.451 4.303 30 40 IIEB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 9445367 WYYZGHZMVIFUKS-OAHLLOKOSA-N 445.610 4.417 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccncc1 20595367 DBNJYQVHSZBJRV-DVECYGJZSA-N 432.520 4.405 30 40 IIEB C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1cccc(C#N)c1 32833541 HYEFEAMVUZKYAH-GASCZTMLSA-N 431.945 4.416 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102800721 KGVWKVWQRIZVGF-MRJHHRETSA-N 434.448 4.017 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCCC3)c3c(CC)cccc23)C1=O 409149098 XIYWVTDMQJJMIX-STZFKDTASA-N 449.576 4.322 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(C)cc2c1=O 815917 JUWZJVWFLLJXOW-ZGFCVWDJSA-N 444.487 4.332 30 40 IIEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(I)c1O 9111329 ZIJWYVIECFQFGW-CAOOACKPSA-N 425.251 4.061 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3Br)c2C#N)C1 9452919 UFLMUFDIIJVDNY-NSHDSACASA-N 433.327 4.303 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)ccc2O1 9470702 MEIBXAOHPRSCOO-XDHUDOTRSA-N 440.499 4.226 30 40 IIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccs5)nc4c32)cc1OC 13571968 NKQWEAZEJRVZIP-LJQANCHMSA-N 448.504 4.257 30 40 IIEB C=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccccc2OC)n1-c1ccc(OCC)cc1 16864758 HJRUOJZXEVYNGP-MRXNPFEDSA-N 438.553 4.124 30 40 IIEB C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)c1ccc(F)cc1 32579334 ADKTVOZULNYRFB-UHFFFAOYSA-N 438.528 4.376 30 40 IIEB CCOc1cc2c(cc1CNc1nc(O)c(C#N)c(-c3ccc(OC)cc3)n1)O[C@H](C)C2 40130011 ZAGOHLPQQZQJIG-CQSZACIVSA-N 432.480 4.064 30 40 IIEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1 102859718 BDJBKJZFMOMJFM-MRJHHRETSA-N 434.879 4.366 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102866317 OVCAQBOFBCUIPB-MOBKVPTQSA-N 448.475 4.012 30 40 IIEB COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=Nc2cccc(Cl)c2C)NC1=O 409225060 JLILPUABGGVQDF-CAOOACKPSA-N 433.873 4.465 30 40 IIEB Cc1cccc(C(=O)Oc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409410525 XWWXBAOMPCDPOG-LATRNWQMSA-N 434.879 4.009 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc2ccccc12 8926694 LJBIQMBYGKPKDE-QHCPKHFHSA-N 431.488 4.463 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2ccc3c(c2)OCCCO3)n(C[C@@H]2CCCO2)c1C 9057936 RPILMFHXKKHMCB-KRWDZBQOSA-N 441.553 4.048 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1 9066341 YCBLHGBNRPVCQY-ZHHPLPSFSA-N 436.552 4.157 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OCCC)cc3)cc21 9171483 MXGJBLONWYSMBP-UHFFFAOYSA-N 444.553 4.214 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(F)cc1 9289906 VVMMFUGEDQRXOJ-UHFFFAOYSA-N 428.489 4.018 30 40 IIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1 12418720 RKEFZYDBSGZTJX-JLHYYAGUSA-N 442.519 4.386 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)c(OC)c1 13730567 RNIJILKIXCHHDZ-KSEXSDGBSA-N 430.460 4.067 30 40 IIEB Clc1ccc(N/N=C/Cc2nnnn2-c2ccc(Br)cc2)cc1Cl 16429811 LZVASTGQHDWDFG-UFWORHAWSA-N 426.105 4.372 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 19867340 RPRZMNQTINWBRT-HOYKHHGWSA-N 433.504 4.238 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1F 26532887 LCSQJAYCBZLKLY-HSZRJFAPSA-N 445.494 4.374 30 40 IIEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(C=C2C(=O)c3ccccc3C2=O)c1O 59608773 QJNFJEKCPNQLBH-UHFFFAOYSA-N 436.419 4.326 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 408702690 OITMLLYEDPVCQX-QFIPXVFZSA-N 439.508 4.097 30 40 IIEB C/N=C1/S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N1C 408929997 QQPOAEGCGWBQIA-DZHGSHHNSA-N 442.338 4.432 30 40 IIEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 3663839 HUTCPGSMNGUQQM-JOCHJYFZSA-N 448.519 4.048 30 40 IIEB C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1F 4816194 GYLXMJPPGTZTBI-UHFFFAOYSA-N 426.561 4.447 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)no1 9359045 CGRWNSYCMYDWMU-FQEVSTJZSA-N 437.883 4.485 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 9846302 QYPVAGFIYCIZLP-PJXFJRINSA-N 445.928 4.107 30 40 IIEB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc21 10059100 VTKMMIFQVPYGTK-GMTSLGDESA-N 441.483 4.131 30 40 IIEB O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccccc3F)n2)cc1)N1CCCC1 16732594 RJYRBBSOQZLKBD-LPYMAVHISA-N 430.530 4.180 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1ccccc1 20309981 ZXJHELPUJLKMRN-QHCPKHFHSA-N 436.552 4.319 30 40 IIEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2sc(C(=O)O)c3-c2ccccc2)c2ccccc21 32071308 GYLBOTSHDLTEGS-XMMPIXPASA-N 428.469 4.371 30 40 IIEB COc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)ccc1OCC(=O)O 33313240 STEJWUGRXOVRRT-RQZCQDPDSA-N 432.885 4.012 30 40 IIEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33792648 RRCCYTOUBPWQHH-MRXNPFEDSA-N 437.525 4.464 30 40 IIEB O=C(/C=C/c1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 34687989 OBSRTNGNQBVGJW-OUKQBFOZSA-N 431.945 4.243 30 40 IIEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(OC)c4)CC3)c2c1 44167666 XRQIIARCDFHTIC-UHFFFAOYSA-N 430.508 4.369 30 40 IIEB O=C1/C(=N\c2cccc(F)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 100412436 BRLNIZMLIHWEAQ-COOPMVRXSA-N 432.474 4.212 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1 102711002 PRJOGRUXQYEVNQ-MRJHHRETSA-N 442.581 4.299 30 40 IIEB COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 102802887 NXGSWJKFYYQYLC-JBCNATCCSA-N 430.416 4.230 30 40 IIEB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1F 222388357 LGSAJKCYONETNG-UHFFFAOYSA-N 437.496 4.110 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cc3ccc(Br)cc3)c2C#N)C1 3353763 LPJUZQMLAZJFGZ-GFCCVEGCSA-N 447.354 4.231 30 40 IIEB COCC/N=C(\S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1cc(C)cc(C)c1 8684456 ZEMQTQURVVUXAR-OAQYLSRUSA-N 444.597 4.231 30 40 IIEB CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(SC(F)F)cc3)S2)cc1 9087022 FSGOTHOQRXWADP-FZJZADEZSA-N 434.537 4.232 30 40 IIEB C=CCn1c(COc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302746 SLUMULRKNKHKBH-OAHLLOKOSA-N 429.571 4.236 30 40 IIEB O=S(=O)(/N=C(\Nc1ccc(O)cc1)c1ccccc1)c1ccc(Br)cc1 15223346 PAOOPNLHJPOFFI-UHFFFAOYSA-N 431.311 4.402 30 40 IIEB N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 20033446 LPTBIQZEKKDTEQ-UHFFFAOYSA-N 432.574 4.305 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)cc1 20149659 KATCRBBPQUSWKR-HSZRJFAPSA-N 448.519 4.362 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cc2ccccc2o1 102874730 ODPIHALDMKBXJI-HOGKFDNTSA-N 445.450 4.280 30 40 IIEB COc1cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)ccc1OCC#N 408993266 VZGJBQVSZLIABR-GRSHGNNSSA-N 438.465 4.014 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 796014 DMFFTBJDDXUOMK-QFIPXVFZSA-N 433.460 4.118 30 40 IIEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9067653 MGPIVCMGXLJKJZ-OAQYLSRUSA-N 431.444 4.153 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 9241587 MNANDEJVIQCHFA-LJQANCHMSA-N 436.489 4.257 30 40 IIEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c(C)[nH]1 9586744 CDRBHHDHTVCUJC-SRZZPIQSSA-N 447.904 4.440 30 40 IIEB CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 12561714 QKEPWNDAYIATEO-VKEPEHDUSA-N 425.407 4.435 30 40 IIEB COc1ccc([C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c(OC)c1OC 13567873 NYHYBBONOGETIW-KRWDZBQOSA-N 425.456 4.379 30 40 IIEB C=CCOc1cccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)c1 27022680 WFWDWGLSIRLRNM-PGMHBOJBSA-N 433.533 4.109 30 40 IIEB C=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681797 GEEMGMOJBUUPBY-RXMQYKEDSA-N 448.175 4.205 30 40 IIEB N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 95953612 OSOLAVOQZSAEHZ-UHFFFAOYSA-N 441.534 4.016 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408728153 IEQPPGCCFGTQQX-CPPWRTKFSA-N 425.828 4.039 30 40 IIEB N#CCOc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br 408879265 CNEJPEAUAQARTB-YBEGLDIGSA-N 432.274 4.382 30 40 IIEB Cc1cc(N2CCCC2)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409280413 KDARKMYISSTVSA-UHFFFAOYSA-N 425.330 4.258 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC#N)c2ccccc12 409307531 TYKHBNFOJHCKKJ-UHFFFAOYSA-N 448.324 4.390 30 40 IIEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1 2428039 BKJGKMLAQQAZCV-QHCPKHFHSA-N 432.520 4.245 30 40 IIEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 3241016 DSWSGFRDMZBJQA-UHFFFAOYSA-N 444.468 4.080 30 40 IIEB CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 9053913 WOIIBKOHLPDNCL-ZUWLAJTLSA-N 430.840 4.153 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1 9272878 ZHCRISHGDRFXRQ-UZLBHIALSA-N 427.884 4.106 30 40 IIEB COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)NC1=O 15932006 HIZXWYJCHRLEMK-DHDCSXOGSA-N 433.283 4.048 30 40 IIEB O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2cccc(Oc3ccccc3)c2)c2ccccc21 18201131 CVRKIFLCWJCMSB-LJQANCHMSA-N 435.439 4.021 30 40 IIEB COc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 20558782 IDALKUWBQSWMJJ-HZHRSRAPSA-N 434.517 4.490 30 40 IIEB COc1ccc2nc(NCCCNC(=O)c3ccccc3Br)c(C#N)cc2c1 35312436 FCUQWCWFBKSEKK-UHFFFAOYSA-N 439.313 4.110 30 40 IIEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 35669368 NIKMQCBOKIFSMO-ZQRXGZGKSA-N 426.494 4.416 30 40 IIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)ccc1OCC(C)C 102175524 VZHKCYYMHGZVMQ-ZHHPLPSFSA-N 436.552 4.013 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 102727120 ZGBFPKRIQKLDFO-MOBKVPTQSA-N 437.536 4.369 30 40 IIEB C=C(C)COc1cccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 219793895 VQGAAJLKUQSRFY-UHFFFAOYSA-N 428.286 4.384 30 40 IIEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@@]45O[C@@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 253498700 MGAZFFQYKGEHGK-NJBMMHLRSA-N 446.584 4.386 30 40 IIEB biogenic CCOc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1OC 408932640 YNOUHAXMWCCWFM-WXUMLGSOSA-N 426.494 4.334 30 40 IIEB N#Cc1ccccc1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3320556 SBVZMUVNFDXOSO-UHFFFAOYSA-N 440.434 4.346 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Br)cc2)no1 8740917 NVDRMADHTMPJMZ-MRXNPFEDSA-N 429.226 4.121 30 40 IIEB O=C(N/C=N/Nc1ccccc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 8781601 WFTVUEADKFOIIX-UHFFFAOYSA-N 435.324 4.354 30 40 IIEB C=CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)c1 8845143 JSLLQTDLQPHBKL-RUZDIDTESA-N 438.487 4.488 30 40 IIEB N#Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C#N)c2)c2ccc3c(c2)CCC3)c1 9117687 VWKGTYKSRLMMBW-UHFFFAOYSA-N 449.514 4.002 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 9428729 SJWLVFKJRBIXGM-FQEVSTJZSA-N 439.851 4.426 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1CC 13845581 GQMYVTOMMTWZON-UHFFFAOYSA-N 438.553 4.345 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 19804983 BHFFFWSOGMTTPM-HOYKHHGWSA-N 433.504 4.238 30 40 IIEB O=C1/C(=C\c2ccc(C(=O)O)cc2)CN(c2ccccn2)C/C1=C/c1ccc(C(=O)O)cc1 97096868 BPNHSIDVWLUFCG-JZTLMNBPSA-N 440.455 4.034 30 40 IIEB CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3\Sc4ccccc4C3=O)cc2)s1 100161689 XYWZJOZKGOQOLJ-WJDWOHSUSA-N 444.563 4.143 30 40 IIEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102646091 PHMLJZLCDKKITQ-ZHHPLPSFSA-N 444.487 4.029 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 102857640 OPTQMXJIXRFEFK-HOGKFDNTSA-N 436.483 4.335 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O 408544148 VAVAQHRGNDSUNH-BKUYFWCQSA-N 430.485 4.146 30 40 IIEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4F)n3)c2C#N)C1 1431293 KLWIRKNOBAHZKY-CYBMUJFWSA-N 438.532 4.202 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc([C@H](C)CC)cc3)nnc12 3294692 MKCCDEAFCKNQQE-MRXNPFEDSA-N 447.564 4.475 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2cc3ccccc3cc2O)n(Cc2ccco2)c1C 9442403 NYEJBSCYXQEHIJ-UHFFFAOYSA-N 443.459 4.272 30 40 IIEB COc1cc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc(OC)c1O 9484541 JQKUGSOIVAALDP-RCDICMHDSA-N 448.475 4.370 30 40 IIEB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cccc2c1=O 9487011 UPMOVIIASLAKDG-UHFFFAOYSA-N 438.439 4.436 30 40 IIEB CCCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CCC)n2c(C)nnc2S1 9712842 DNKZTDVLNLMQQK-UHFFFAOYSA-N 449.374 4.457 30 40 IIEB Cc1oc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c(C#N)c1C 10217081 ZELPDHBZQOBTJO-UHFFFAOYSA-N 446.488 4.478 30 40 IIEB N#Cc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 24762305 SXFSMVQVQUKVCR-KRWDZBQOSA-N 437.908 4.090 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1F 26458974 OSLWNDRDCGNUIH-FQEVSTJZSA-N 425.387 4.345 30 40 IIEB COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c1 32966468 VQDMKJLUUMWDJJ-UHFFFAOYSA-N 431.517 4.429 30 40 IIEB Cc1oc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 40286990 ZVOIOGMUMDKMIY-CQSZACIVSA-N 426.498 4.072 30 40 IIEB C#CCN(Cc1ccccc1Cl)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C 48375109 QYYXDAXAAXRBIU-UHFFFAOYSA-N 449.864 4.008 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)SC1=S 408576765 RANKHBCCXXTISJ-PDGQHHTCSA-N 428.510 4.230 30 40 IIEB Cc1cccc(N=c2nc(N/N=C/c3cccc(O)c3)[nH]c(N3CCC(C)CC3)n2)c1C 408977785 JYWWXNOEYQYPIL-MFKUBSTISA-N 431.544 4.042 30 40 IIEB CCOc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC#N 409330275 KNRNUXQXEOFVPB-LDADJPATSA-N 441.490 4.302 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3F)ccc2O1 9243267 YDSQAXXPYYMIQC-HXPMCKFVSA-N 436.464 4.389 30 40 IIEB CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1 12418823 VXOZJBNEZWGBDK-MDZDMXLPSA-N 434.521 4.139 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O 12774540 ZIOAEKQUKBXWSD-ZDUSSCGKSA-N 444.354 4.464 30 40 IIEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)c1 13005602 PTGOTMQVLHSSET-UHFFFAOYSA-N 445.471 4.151 30 40 IIEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O 16688201 FMTDIMMTBAMJAV-WYMPLXKRSA-N 439.390 4.305 30 40 IIEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 16750733 OBVBFYISFICSMS-QHCPKHFHSA-N 432.520 4.163 30 40 IIEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N\c3ccc(OC)cc3)S2)c1 83305999 CGFCSLZIAQNIDU-RSTPCFTMSA-N 427.526 4.074 30 40 IIEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(OC)cc1 408883292 UUCGQKWMLUWIIV-ZMOGYAJESA-N 436.424 4.062 30 40 IIEB Cc1c(/N=C2\S/C(=C\c3ccc(O)c(Br)c3)C(=O)N2C)cccc1C(=O)O 408939807 UKLFREVPZROQFJ-UHSBFGGESA-N 447.310 4.395 30 40 IIEB O=C(Cn1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21)Nc1ccc(F)cc1 409103376 BGGVIQXXHNOWGH-BRJLIKDPSA-N 432.415 4.168 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409162431 DXILMHCJAVKSAQ-LPCFMYKTSA-N 435.549 4.091 30 40 IIEB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1 3379017 BVHTYQLQLNOZFR-UHFFFAOYSA-N 425.897 4.289 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 6136517 HYWBBEZQDXLDHE-QFIPXVFZSA-N 448.450 4.016 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 6137202 VMBBFEMAVCLCOW-XMMPIXPASA-N 448.519 4.319 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1cc2ccccc2o1 8897821 LFXCJXUYMZMKJD-JOCHJYFZSA-N 427.460 4.298 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 9041387 ZAKPYXVJGXPDBE-ZHHPLPSFSA-N 436.552 4.237 30 40 IIEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)s1 9042572 ZOPBQEZOIMOZRW-FQEVSTJZSA-N 441.597 4.413 30 40 IIEB COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1 9183675 PXLAQOAYAXKTBW-VYYCAZPPSA-N 447.524 4.091 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9253418 IFILDMWVEJEHDO-ZIAGYGMSSA-N 431.627 4.308 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(C)cc2oc(=O)c3c(c2c1O)CCC3 12296944 LACOCQAQAUXRNF-CMDGGOBGSA-N 436.460 4.218 30 40 IIEB biogenic N#CC1(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CCCCC1 13125891 SCJOASPSIQXRGD-UHFFFAOYSA-N 446.429 4.343 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccc(F)cc1 20309100 GZNJCDWFDAVDAX-QFIPXVFZSA-N 448.494 4.215 30 40 IIEB COc1ccc(NC(C)=O)cc1N1C(=O)C(O)=C(C(=O)C2CC2)[C@@H]1c1ccc(C)cc1C 58308598 JSQLGMRNWGAMDY-QFIPXVFZSA-N 434.492 4.150 30 40 IIEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc(OC)c1 59514569 NEVZASFHRUJEFR-LFVJCYFKSA-N 433.516 4.069 30 40 IIEB C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 72191694 NMCKKDZBPKALQN-HNNXBMFYSA-N 443.598 4.256 30 40 IIEB COC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100040353 WROKQQSASYUOAS-VKHMYHEASA-N 444.090 4.465 30 40 IIEB CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1 102575897 YNXSIEPISZECCW-MRPLLJTBSA-N 447.538 4.477 30 40 IIEB CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 409061796 IGOTYSOOALRXLT-SRZZPIQSSA-N 426.454 4.424 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409335916 ZQZJWBPYEIJBCX-GOSISDBHSA-N 449.580 4.303 30 40 IIEB CCN1C(=O)/C(=C\c2cccc(OC)c2OC)S/C1=N\c1ccc(C(=O)OC)cc1 8452363 IQSBAUAYRHQZDQ-XUHQXNLQSA-N 426.494 4.114 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)s1 9540927 KNWRADJWCACUPH-HNNXBMFYSA-N 427.507 4.253 30 40 IIEB Cc1nc(Cc2nnc(SCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)o2)cs1 9948454 JCUARSKGEUJTQB-ZDLGFXPLSA-N 426.567 4.398 30 40 IIEB COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3Cl)CC2)o1 21799684 AFAQAZIAVVREJX-ZHACJKMWSA-N 448.910 4.341 30 40 IIEB C#CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OCC 32109616 WWAOKODQKALTEU-AIQBXGKYSA-N 436.533 4.348 30 40 IIEB COCC/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1c[nH]c2ccccc12 102448555 HJTRYLBBSBWKDJ-IYHIJSKHSA-N 436.537 4.144 30 40 IIEB C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224790038 QRTJRZDTWQYUQY-UHFFFAOYSA-N 438.889 4.115 30 40 IIEB CCOC(=O)[C@@H](C)Oc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1 1531384087 UOYAUYWXQFJEMP-OVKKOYPGSA-N 441.487 4.276 30 40 IIEB O=C1N[C@@H](c2ccc(Br)cc2)C(C(=O)c2ccc(Br)cc2)=C1O 6445640 LBFUGDLQASROAT-AWEZNQCLSA-N 437.087 4.078 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 9311925 OFZDXJZFPFONNF-WNSKOXEYSA-N 445.471 4.390 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)ccc2O1 9425138 ZZPSDNDOCGFACR-WNSKOXEYSA-N 444.462 4.323 30 40 IIEB CCOCCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N/c1ccccc1 408929501 KGXPFMVDEOEOSA-UVOXWLTBSA-N 428.510 4.050 30 40 IIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)cc1C 409344487 JNFMSTQCVXQWMI-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O 1531317459 JJKXQMWPSXBYQC-VTGBELTLSA-N 430.302 4.269 30 40 IIEB COc1cc(Cl)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 2240232 QJRALMQEPBXBNC-PAFNDRTPSA-N 432.885 4.289 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)s1 4762810 SWHITKPZRGUPDY-CECALHEMSA-N 443.565 4.155 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 6280991 FZYZARLXOSXQHZ-MYYSRTQBSA-N 447.535 4.260 30 40 IIEB CCOc1cc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3ncnn32)ccc1O 6600467 HVTIVEVFQSGPIZ-IVZQSRNASA-N 436.899 4.452 30 40 IIEB CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccc(OC)cc2)n1C 8691530 MPJRSUYLJWQZAW-HKOYGPOVSA-N 445.932 4.225 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9350792 WHKCPDSCRBFEAW-OAQYLSRUSA-N 434.448 4.173 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 9846301 QYPVAGFIYCIZLP-JOGXUEJDSA-N 445.928 4.107 30 40 IIEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc4c(c3)OCO4)c2C#N)C1 10001037 WLQNMBVVRXEJHX-CQSZACIVSA-N 440.521 4.295 30 40 IIEB CCCCCCCOc1ccc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 98046913 XKQBGULKHPRYIJ-HXUWFJFHSA-N 433.570 4.458 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C 102925847 RVNJFIUOAZTBGE-HOGKFDNTSA-N 432.451 4.160 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)[C@H]1C=C[C@H]2CC1 408728765 TUVNQMWLMWXQFY-WHEZMYEVSA-N 425.828 4.039 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)=O)nc2sc(C)c(C)c2c1=O 3319335 WCKKAABYMJWPBO-UHFFFAOYSA-N 427.551 4.194 30 40 IIEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Cl)c1O 8768921 ZCMPADUIZBYYTE-VCFFLEAFSA-N 432.885 4.376 30 40 IIEB Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@@H]3c1ccco1 9429516 LJCZCTHYBGQRIP-NRFANRHFSA-N 442.475 4.445 30 40 IIEB C[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2 9667809 XNQXTMSUKOLASZ-NSHDSACASA-N 434.550 4.437 30 40 IIEB C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1ccc(Cl)cc1 13074930 KKFUBJSTQIMDMJ-UHFFFAOYSA-N 449.001 4.327 30 40 IIEB COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Cl)c1OC 13141025 RDEXGTQGLQAJDR-IZZDOVSWSA-N 449.956 4.428 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1C 14081902 SUJDHZXSFRQEHV-UHFFFAOYSA-N 436.537 4.347 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccncc1 20595361 DBNJYQVHSZBJRV-YADARESESA-N 432.520 4.405 30 40 IIEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2ccc(F)cc2F)cc1 58306428 SUOFIXIKGHXPIB-IBGZPJMESA-N 427.403 4.021 30 40 IIEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408896810 LHCUXSRSYVKSFR-UHFFFAOYSA-N 425.912 4.404 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c1O[C@@H](C)C(=O)O 409240006 NWIRLWIPJNSUAG-DZBQEORWSA-N 426.494 4.056 30 40 IIEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc23)c1 2374133 CNXISSQPZUSCSE-CCVNUDIWSA-N 435.491 4.313 30 40 IIEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](C)CC2=O)N1 6443178 WVYCQLGIVWARGM-OYLFLEFRSA-N 430.552 4.309 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1 9449013 MXGRWIIBJVPKLP-UHFFFAOYSA-N 429.889 4.424 30 40 IIEB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 12140062 HWIHLJCNMGVMPP-OAHLLOKOSA-N 443.594 4.314 30 40 IIEB CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1 13470788 FYOKPNBHIDBMEO-QFIPXVFZSA-N 429.476 4.044 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccc(OC)c(OC)c1 14083730 DPVVKQVQYBGHCD-UHFFFAOYSA-N 438.553 4.442 30 40 IIEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 14241022 OZLOJCRCYYXLIE-HHHXNRCGSA-N 447.498 4.378 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c1 16945877 BRTVXPMSHMUDHY-JOCHJYFZSA-N 433.460 4.384 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 22011966 XANOFUHXNSVXIS-UHFFFAOYSA-N 439.497 4.087 30 40 IIEB CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 30881300 LUZZNQPLVDPMLS-SDHOMARFSA-N 444.579 4.244 30 40 IIEB biogenic,in-vitro C#CCOc1c(Cl)cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1Br 59104207 DLBQZMFOSGTROQ-DZIIMNARSA-N 427.751 4.427 30 40 IIEB COC(=O)c1cccc(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)c1C 59250517 LBEMYFZBIZCIDC-BRJLIKDPSA-N 434.448 4.336 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 100344517 DOVUJCRIZRJTSX-JBCNATCCSA-N 448.406 4.369 30 40 IIEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(N(C)C)cc1 101231635 NJMLQGAAKDAVGP-WOOAAIBNSA-N 441.325 4.123 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 170138067 JZXVSUXPNYJPKV-FQEVSTJZSA-N 429.900 4.439 30 40 IIEB C=CCOc1c(I)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OC 408608930 MZUMKTTXEUGLOG-UHFFFAOYSA-N 440.237 4.385 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408762471 KNRIMKQURWYPSF-MOSHPQCFSA-N 440.521 4.091 30 40 IIEB CCOc1ccc2nc3c(cc2c1)CN(C[C@@H]1CCCO1)/C(=N\C[C@H]1CCCO1)S3 4858460 MCOSBFAMNGORSC-CBGCSSRTSA-N 427.570 4.255 30 40 IIEB N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@@H]21 8926447 KNIHQJGNRLERTR-SMIHKQSGSA-N 447.454 4.274 30 40 IIEB CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OCC)c1)C1=C(CCCC1=O)N2 9494387 GGRDVUNZAOPSMA-GOSISDBHSA-N 441.553 4.331 30 40 IIEB C=CCn1c(N2CCC(C(=O)N[C@@H](C)c3cc(OC)ccc3OC)CC2)nc2ccccc21 12116509 RFVISROPFRBXQG-SFHVURJKSA-N 448.567 4.333 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](CC)C(=O)Nc1cc(C)on1 12889953 IVACBAPXSTTXCR-QGZVFWFLSA-N 427.530 4.157 30 40 IIEB C=C(Br)Cn1c([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21 14095566 FMYGMTYPGHIIBN-OAHLLOKOSA-N 426.314 4.474 30 40 IIEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 223962707 CLCMWVCKQBLEBW-UHFFFAOYSA-N 426.469 4.444 30 40 IIEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)O 408968013 YOSWJOASIBTVGI-CXUHLZMHSA-N 432.885 4.012 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)cc1 409318517 YLVZYCXCVGZXCF-CYBMUJFWSA-N 442.313 4.480 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC#N 1531311676 ARDBTGFZRGDSSE-FIKYGGOLSA-N 439.313 4.457 30 40 IIEB C=CCNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1c(C)cccc1C 4545200 OWTUEFOLCHRXFP-PCLIKHOPSA-N 427.570 4.144 30 40 IIEB CN(C)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9427664 DPTMFBZPXHGXRE-NRFANRHFSA-N 447.447 4.032 30 40 IIEB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O 9670828 XATLABYRRMJJGJ-MRDQGFSESA-N 445.519 4.267 30 40 IIEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Br)s3)c2C#N)C1 12378133 XSHZCXYMHSOCQC-UHFFFAOYSA-N 440.344 4.211 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 13564803 GIUAFUNRCKWFDA-HXUWFJFHSA-N 427.932 4.045 30 40 IIEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 14605424 FYHMJBMDMKQJSL-SANMLTNESA-N 447.579 4.456 30 40 IIEB N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21 16034128 KNIHQJGNRLERTR-RBZQAINGSA-N 447.454 4.274 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 19861076 HUPJXXWSSMFARX-GOSISDBHSA-N 448.972 4.085 30 40 IIEB Cc1ccc(Oc2ccccc2NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1 31296267 FRDMVZJWAQMDLQ-UHFFFAOYSA-N 435.505 4.232 30 40 IIEB COc1c2c(cc3c1[C@H](C/C(Cc1ccc(OC(C)C)cc1)=N/O)N(C)CC3)OCO2 33933798 GDGOCISBYQZCJR-HBTCSRNFSA-N 426.513 4.203 30 40 IIEB biogenic N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(F)c(Cl)c1)OCCO3 35289056 MEMNYAWHJMYOSC-UHFFFAOYSA-N 429.860 4.401 30 40 IIEB CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(C(=O)O)cc1 100309390 VRQXBMIIKSZISJ-JBFWGNJVSA-N 442.493 4.035 30 40 IIEB CCCCn1cnc2c(c1=N)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)O2 101118944 HQNIWZHNBFWAOC-FQEVSTJZSA-N 437.540 4.347 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 104573887 VNUPQZDHYFMSNW-KRHSPBAQSA-N 429.907 4.484 30 40 IIEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1 408894059 IOUPBCAPLXWNDO-HKWRFOASSA-N 436.514 4.346 30 40 IIEB COc1cc(OC)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409037114 MZUZGZZBJNUKJX-SQFVCTCFSA-N 427.114 4.180 30 40 IIEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 409086853 BNOFCNJDUHYFLO-ZHZULCJRSA-N 439.876 4.452 30 40 IIEB O=C(O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409297652 UPTXCWDNTPKPMY-UHFFFAOYSA-N 439.899 4.443 30 40 IIEB O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCO4)C3=O)O1 1081802717 VXULXAAEOQHFSJ-JDYBYSMLSA-N 428.396 4.178 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc(OCC#N)c1 1531209940 PLZGNCWCDVQHKD-CFRMEGHHSA-N 439.313 4.241 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 9374741 BJRIOQOUSUEXAG-MWTRTKDXSA-N 435.520 4.358 30 40 IIEB biogenic COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)c1 12418745 PXQHEEJGYDHRLG-MDZDMXLPSA-N 448.910 4.341 30 40 IIEB CC(=O)C1=C(c2ccc(Cl)cc2)N(C(C)=O)n2c(COc3ccccc3)nnc2S1 27526450 HGGMLZRQVKGDMF-UHFFFAOYSA-N 440.912 4.059 30 40 IIEB C#CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408841086 HLQVJQZVPPZOOE-QHCPKHFHSA-N 443.499 4.229 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)c(OC)c1 524729635 BEBONSYNSWHQBI-VCYKRWNGSA-N 444.439 4.467 30 40 IIEB biogenic C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1c(C)cccc1C 2660306 SXSANFKJSOITHA-UHFFFAOYSA-N 442.610 4.470 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 6234520 ZHYIFGKGRNYRSO-LPHOPBHVSA-N 428.602 4.447 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 6407844 GRMPYKZYGGBWNI-QRQCRPRQSA-N 427.522 4.201 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1 9243460 JVOBIYQCSUZGJT-HXPMCKFVSA-N 436.464 4.389 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](C#Cc2ccccc2)N2CCOCC2)cc1 19211928 QBTFFVZEKPTZAR-AREMUKBSSA-N 446.572 4.221 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 19928846 ZQNMWFZMXLXSRU-QHCPKHFHSA-N 436.552 4.232 30 40 IIEB COc1cccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)c1 20558780 KGJJOCGMSHSOBO-HZHRSRAPSA-N 434.517 4.490 30 40 IIEB C=CCc1ccc(OC[C@@H](O)COc2cccc(C(=O)NCc3ccccc3)c2)c(OC)c1 30597141 BKEJXKZCCVUONO-QHCPKHFHSA-N 447.531 4.172 30 40 IIEB COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N1CCCC[C@@H]1C 32986026 RTWNPTHFVLXNIW-ZDUSSCGKSA-N 447.582 4.061 30 40 IIEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1cccs1)N1CCOCC1 35671644 LVIBPWSADADZBM-SFHVURJKSA-N 444.944 4.326 30 40 IIEB C=CCc1cc(CN2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cc(OCC)c1O 57760513 XNHFITXVUFRKFS-UHFFFAOYSA-N 446.551 4.044 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102521328 VISVALOAAQFJOF-ZHHPLPSFSA-N 428.488 4.492 30 40 IIEB Fc1cnc(N/N=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc1N1CCOCC1 408730584 RLDMOXDBCTVYFP-VROXFSQNSA-N 436.274 4.465 30 40 IIEB O=C(COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Cl)Nc1ccc(F)cc1 408911965 PDYAPIHCQXPUTJ-VROXFSQNSA-N 443.822 4.246 30 40 IIEB COc1cncc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2ccccc2C#N)c1 585105789 MGZGZIWOOGWLHY-UHFFFAOYSA-N 425.488 4.337 30 40 IIEB Cc1c(C)n(-c2ccccn2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 9059488 MEDWXTRQVMDIOM-KBKYJPHKSA-N 431.887 4.284 30 40 IIEB Nc1nc2n(n1)[C@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18200672 VMLUUVSFVYVBSU-PIGZYNQJSA-N 447.442 4.236 30 40 IIEB Ic1ccc(C#Cc2ccc(I)cc2)cc1 71789852 ZPRWJGXMCOOLMP-UHFFFAOYSA-N 430.026 4.296 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102515641 WVDLFRVJTOFILW-MRJHHRETSA-N 435.911 4.357 30 40 IIEB C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc3ccccc3c2)cc1 225067397 BGKUUULUSBBFNF-UHFFFAOYSA-N 425.506 4.163 30 40 IIEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1cccc(Cl)c1Cl 408741199 KNTGWGUMVVAYEK-SJGMLKTKSA-N 426.712 4.413 30 40 IIEB C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 408917578 XQUSPTQHDXRROC-WOJGMQOQSA-N 444.871 4.166 30 40 IIEB CCOC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC 408930818 CMCCBPCCHGSHEE-MFKUBSTISA-N 446.931 4.268 30 40 IIEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O 409208275 BTQSCYKBPKDBJC-PXNMLYILSA-N 444.266 4.465 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(OC)c1 1531205226 DHCGTTYQECSREB-WSDLNYQXSA-N 430.302 4.011 30 40 IIEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Cl)OCO2 974266 UFPSIIOJOXIKRI-BJUBFADDSA-N 440.883 4.300 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1cc2ccccc2o1 8985713 WIOUGFWOTAZVNC-JOCHJYFZSA-N 445.450 4.437 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C)c(Cl)c3)ccc21 9167190 GNCDYFCDANHONH-UHFFFAOYSA-N 434.945 4.387 30 40 IIEB O=[N+]([O-])c1ccc(OCCOc2cccc(/C=N/NC(=S)Nc3ccccc3)c2)cc1 13895191 QQDMDMHWLABZBR-XQNSMLJCSA-N 436.493 4.373 30 40 IIEB CCN(C(C)=O)c1nc(/C=C/C(=O)c2cnc3sc(C(=O)OC)c(C)c3c2)cs1 24825329 NFSDPTAXDDLHBT-VOTSOKGWSA-N 429.523 4.117 30 40 IIEB CN1/C(=C\C(=O)Cn2cnc3ccc(Br)cc3c2=O)C(C)(C)c2ccccc21 32736428 QXADRMGGFTVUCL-JAIQZWGSSA-N 438.325 4.040 30 40 IIEB CCOc1cc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)ccc1O 408731266 ZXGYSEHBPOGEAR-PCLIKHOPSA-N 436.533 4.289 30 40 IIEB CN(C)c1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1 408753820 QSTXIOPMJUPUET-CXUHLZMHSA-N 447.314 4.315 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OC 408852213 DKGYOJVWIADWSA-DEDYPNTBSA-N 434.492 4.106 30 40 IIEB COC(=O)c1ccc(/N=C/c2cc(Br)c(I)o2)cc1 408949572 BLCHIXMMHIIEHG-FRKPEAEDSA-N 434.027 4.184 30 40 IIEB C#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409294669 CAJRDPUFKUCGQM-UHFFFAOYSA-N 438.325 4.351 30 40 IIEB O=C(ON1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(Cl)c1 1383937 GOYBXSVMHRLAGF-LIKPIUCQSA-N 429.859 4.304 30 40 IIEB CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F 4593500 SYKZXBRQFVGIAO-NRFANRHFSA-N 428.495 4.412 30 40 IIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1 9348317 FXEMHYNCBKNXCH-JOCHJYFZSA-N 442.475 4.099 30 40 IIEB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O 9670827 XATLABYRRMJJGJ-WGDIFIGCSA-N 445.519 4.267 30 40 IIEB N#CCCN(C(=O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccccc1 16712740 IEGIEOJMKCIGNL-LCJXIQSFSA-N 433.558 4.391 30 40 IIEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)n1 23295687 GBPFPEOIIDPONW-QGZVFWFLSA-N 435.534 4.320 30 40 IIEB COc1ccc(NC(C)=O)cc1N1C(=O)C(O)=C(C(=O)C2CC2)[C@H]1c1ccc(C)cc1C 58308595 JSQLGMRNWGAMDY-JOCHJYFZSA-N 434.492 4.150 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1)C31CC1 100545062 CUNVENZMBSVNNL-WYHRQROXSA-N 437.293 4.240 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 102797660 FJVUDWQAGLBIAG-AYWGPLOBSA-N 444.487 4.111 30 40 IIEB CCOC(=O)c1cc(-c2cccs2)nc(SCC(=O)CC(=O)C(F)(F)F)c1C#N 102831812 SYRGGRGDLPKRJM-UHFFFAOYSA-N 442.440 4.041 30 40 IIEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C 408588368 JBCLTQHEHCUIMO-XJDXVRCISA-N 433.939 4.443 30 40 IIEB Cc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1C 409379395 WRNRKIUOQUIAKO-YDZHTSKRSA-N 431.330 4.054 30 40 IIEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 1462152 AONNGYCMIJNHCW-PCLIKHOPSA-N 446.532 4.169 30 40 IIEB COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1)[N+](C)(Cc1ccccc1)CC3)OCO2 1834329 JOXWNWICYQEYLB-UHFKCPIBSA-O 431.512 4.307 30 40 IIEB Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c(C)c1 3463492 GVALNAQBNDCNOD-DEOSSOPVSA-N 434.565 4.149 30 40 IIEB Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc(O)c3ccccc3n1)[C@H]1CCCCN21 13015616 YMNHSGMLOJCUGP-ATIYNZHBSA-N 436.519 4.206 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 32635381 HKNVYPKPLFSNJJ-OZBMMWBBSA-N 435.398 4.031 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1 33834374 AIPDHJPPNYVCHT-QJHWXYEWSA-N 431.554 4.011 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N([C@@H](C)CCc4ccccc4)CC3=O)n2)cc1OC 8991655 OXJBCLDVTVSGBF-INIZCTEOSA-N 449.576 4.361 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc21 9171594 YZBSVELDFMVBSE-UHFFFAOYSA-N 434.945 4.220 30 40 IIEB COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(Cl)cc2)=C(C(C)=O)S3)cc1 9737592 TTWLNPWOGBGVII-UHFFFAOYSA-N 440.912 4.155 30 40 IIEB COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 14605501 QNEYEHKUBPWMFT-AREMUKBSSA-N 447.579 4.374 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 15920390 UZECQUZMELYXEC-HSZRJFAPSA-N 446.588 4.281 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccncc1 16807842 IFRFABHHUHIZJI-UHFFFAOYSA-N 429.933 4.309 30 40 IIEB O=C(NCc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)F)o1)c1ccc(Cl)cc1 101412459 VMOQGLVJRQOORX-UHFFFAOYSA-N 437.674 4.281 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 104130379 WALQGOWJAIVHLY-JBCNATCCSA-N 430.416 4.230 30 40 IIEB COc1ccc(N2C(=O)/C(=N/Nc3ccccc3)C(=O)N(c3ccccc3C)C2=S)cc1 104136184 OEGNIRBJYFDRHK-QLYXXIJNSA-N 444.516 4.136 30 40 IIEB COCCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccccc1 105509118 FEXLLSRSMDKFTK-QAYQYMSWSA-N 431.945 4.337 30 40 IIEB O=C(Cn1cc(/C=N\c2ccccc2Br)c2ccccc21)N1CCOCC1 408960970 KNCKVBMBBNSVJO-QRVIBDJDSA-N 426.314 4.013 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1 409107376 PETMHKHTBMIBEA-XSFVSMFZSA-N 438.505 4.325 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)cc3OC)C(=O)N2C)cc1 2226551 LYBXCLNFPMWYCW-POJNRUHKSA-N 426.494 4.114 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1 9427341 BMPAYVBZHKFVIA-UHFFFAOYSA-N 431.514 4.050 30 40 IIEB CC[C@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc12 9951931 AKESXCMEVUHMLO-MBSKJGAKSA-N 426.929 4.242 30 40 IIEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccccc1 13757008 RCCNQVRRRBCYSX-RSZPVBOMSA-N 430.555 4.391 30 40 IIEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1cccs1 35238107 ZLZISLBHBAVXEB-MOSHPQCFSA-N 446.510 4.302 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 100448734 FGYVJCOYIIHQIM-QHCPKHFHSA-N 432.476 4.031 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1 102861431 XBEKZEYAKXPQJK-KMTZBVMPSA-N 448.563 4.164 30 40 IIEB C=CCN(c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1)S(C)(=O)=O 225205665 WSWCPPHZCOVFAG-UHFFFAOYSA-N 448.957 4.063 30 40 IIEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCO2)C3=O 1081802687 WJHURTBTPVQBLL-UWSDUSPXSA-N 443.411 4.227 30 40 IIEB Cc1ccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)c(C)c1 1744925 KEZBOAPFDGWXKK-NXVVXOECSA-N 428.311 4.280 30 40 IIEB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)sc2c1CC[C@@H](C)C2 3309378 FCEBQXFTZDQRAQ-KGLIPLIRSA-N 440.521 4.105 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccc1F 8837390 GEPGCKRCCFCSEY-HOGKFDNTSA-N 436.483 4.335 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21 9166996 QHWDAMLESXMYLH-UHFFFAOYSA-N 440.565 4.304 30 40 IIEB COc1cc(OC)c([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nc(C)nn32)cc1OC 9410005 MQTBEUSVPVUVLU-UPCLLVRISA-N 446.507 4.028 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cccc(OC)c2OC)cc1 12321488 PEXZHTUQFSGMII-SPLOXXLWSA-N 448.479 4.075 30 40 IIEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3nc4ccccc4[nH]3)cc2OC)cc1 12604565 VJDCNDONFCHQLN-AFUMVMLFSA-N 430.464 4.383 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)CCCc3ccc(Br)s3)CC2)cc1 14248242 RDBJBLZGAXIWBP-UHFFFAOYSA-N 432.387 4.049 30 40 IIEB O=[N+]([O-])c1cccc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 15220052 FRVGCJJLEPIEOV-SSDVNMTOSA-N 431.364 4.297 30 40 IIEB C[C@@H](c1nc2ccccc2n1C(F)F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 37176488 NTJZWNVMGYJLCT-AWEZNQCLSA-N 438.438 4.434 30 40 IIEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 101313859 VLQMJEZUUTWGGF-FBILQTODSA-N 444.981 4.051 30 40 IIEB N#Cc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 215214903 YAOWLNBWJCQZGO-CXUHLZMHSA-N 446.269 4.399 30 40 IIEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)S2)cc1 408778261 RSRIZXCEEDYKGQ-NDENLUEZSA-N 435.505 4.105 30 40 IIEB N#Cc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 3296423 XVJDWLAHLQYBTR-NRFANRHFSA-N 429.501 4.186 30 40 IIEB C=CCN(C(=O)c1sc2nc(CSC)[nH]c(=O)c2c1C)c1nc2c(s1)CCCC2 3413794 COPSOZRUBACDSA-UHFFFAOYSA-N 446.623 4.324 30 40 IIEB CC1(C)SC(=S)N(/N=C/c2ccccc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8618427 SGDBRDHHOBNKQF-DORSJAEJSA-N 445.526 4.290 30 40 IIEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cc(Cl)ccc1OC 13567041 HJJQWVJUYSIBGK-UHFFFAOYSA-N 443.887 4.244 30 40 IIEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225670028 XAYKCJONAIAFOJ-CNNODRBYSA-N 449.956 4.051 30 40 IIEB CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cccc1OC 409058498 YAWAFVXORNAPEE-XUHQXNLQSA-N 426.494 4.416 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409348280 RZGXWMKJHMJCOC-SFHVURJKSA-N 449.580 4.303 30 40 IIEB C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccccc1OC 13072358 YHBYVMVRUYHHOL-FQEVSTJZSA-N 434.565 4.426 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nc(N)c(C#N)c(C4CC4)c3C#N)c2C#N)C1 13577360 LOEKHVRDDBNURD-LLVKDONJSA-N 448.577 4.073 30 40 IIEB N#Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 15644257 NYNWLWZHXFYTTE-UHFFFAOYSA-N 439.924 4.041 30 40 IIEB CCn1ncc(/N=C/c2ccc(OC)c(COc3ccc4ccccc4c3)c2)c1C(N)=O 101581518 UYLOKMSCQSZLQF-MZJWZYIUSA-N 428.492 4.493 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)o1 102368908 VPQGAOVIMOTTAP-HOGKFDNTSA-N 432.476 4.392 30 40 IIEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3345441 VSWKIJIHJXSKSN-LBPRGKRZSA-N 438.837 4.128 30 40 IIEB CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1 12418438 CTWVTLQWHPMFOD-UHFFFAOYSA-N 434.471 4.104 30 40 IIEB O=C(Cc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 13070848 JBVZNCINBCUARF-UHFFFAOYSA-N 435.549 4.272 30 40 IIEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Cl)cc1 13661196 YOVCXSIMQJJOEO-JKHIYUEESA-N 435.336 4.334 30 40 IIEB C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 13995280 CQCUYLIKCZCZJH-ZHRRBRCNSA-N 433.533 4.365 30 40 IIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20265456 GARGHYXYNIRVBG-JOCHJYFZSA-N 440.540 4.379 30 40 IIEB CCOC(=O)Oc1ccc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1OC 33731227 XITNFAACGBXOLT-GNIMDGIVSA-N 433.511 4.062 30 40 IIEB C[C@H](Oc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1)C(=O)O 59248540 XAQHCEZVWPTQHI-OKHBPPCESA-N 447.310 4.193 30 40 IIEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1 408573955 UGAXXOHDWZZTQR-NRFANRHFSA-N 438.509 4.097 30 40 IIEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(O)cc2[N+](=O)[O-])ccc1O 408730691 UBFLANMZFSCPCV-FSJBWODESA-N 434.408 4.089 30 40 IIEB Cn1c(=O)n(C)c2cc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)ccc21 408862117 CLEXSQDKOQEEIM-LGJNPRDNSA-N 448.548 4.091 30 40 IIEB CN(C[C@H](CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1)C(=O)CC1CCCC1 601014562 WNKFFXGNKGOYEY-INIZCTEOSA-N 436.401 4.482 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1 6280966 RWNCSPJUXQQFMV-OYLFLEFRSA-N 447.535 4.260 30 40 IIEB COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2[C@H]2CCCC[C@H]2C)cc1 7239046 ZNTONAIWYRZXTQ-APWZRJJASA-N 427.574 4.169 30 40 IIEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OC 8811392 GDJYMDJCJIVHGA-KEBDBYFISA-N 444.700 4.476 30 40 IIEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc([N+](=O)[O-])c1 12388971 VVRWIKOKWNXJIV-UHFFFAOYSA-N 439.493 4.284 30 40 IIEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(Cl)nc1 12390006 WMBVLRCFWYUZSX-UHFFFAOYSA-N 429.929 4.424 30 40 IIEB COc1cc(/C=C2/S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1O[C@@H](C)C(=O)O 16268911 NGTKZLRUKNDMPA-YRIIZNAFSA-N 426.494 4.056 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccco1 101069972 FHEKPGDURRNAAJ-SELCWUDQSA-N 439.265 4.059 30 40 IIEB N#CCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O 408961294 MINSIYOVUOSTLF-MHWRWJLKSA-N 432.274 4.382 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 409300441 YZXHCNUYNUTWLD-UHFFFAOYSA-N 445.704 4.159 30 40 IIEB CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2227406 OFXCHFLOFLNJMA-LJQANCHMSA-N 449.942 4.169 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2cc(Cl)ccc2c1=O 3315284 KDPFIVYEGVIHSF-UHFFFAOYSA-N 445.972 4.276 30 40 IIEB CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1c(Cl)cccc1Cl 6143375 OHIWQTMRXIPDMN-AUEPDCJTSA-N 448.310 4.204 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3nc(C)nn32)cc1OC 9348159 DFPUZKGIKMECOD-MHECFPHRSA-N 430.508 4.328 30 40 IIEB CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCCC4)o3)cc2)CC1 12421251 KRZSMWZYRRIWJQ-UHFFFAOYSA-N 428.558 4.014 30 40 IIEB CCc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 12820971 HALYZLRYEUBOMK-UHFFFAOYSA-N 435.572 4.163 30 40 IIEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)s1 17161272 JBDLBXQDNHNLDM-IBGZPJMESA-N 427.570 4.023 30 40 IIEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 408560478 JBKQBAKNBBHHCM-UHFFFAOYSA-N 430.574 4.494 30 40 IIEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)sc2c1 796043 NLNNUNLSZWZAKH-LJQANCHMSA-N 448.456 4.386 30 40 IIEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1cccc2ccccc12 1098369 NUPNSLHQVNUTRW-FOKLQQMPSA-N 444.354 4.357 30 40 IIEB COc1ccccc1NC(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C 2072174 CYHQAPKLXHQOJT-UHFFFAOYSA-N 436.449 4.350 30 40 IIEB COc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc(C(=O)O)c2)N(C)C1=O 2225802 AORDREBCUWZWIO-PMDYYOJLSA-N 447.310 4.390 30 40 IIEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(F)cc1 3395879 XTDKJXSUTFVGLV-UHFFFAOYSA-N 427.530 4.164 30 40 IIEB C=CCN(CCN(C)/C(C)=N/c1cc(C)cc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 8873150 FRGZXGIPTISFLY-FCDQGJHFSA-N 444.557 4.070 30 40 IIEB COc1ccc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)cc1Br 9254278 JCTHKGRSPGMBMB-UHFFFAOYSA-N 444.310 4.470 30 40 IIEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C)cc2)cc(OC)c1OC 9446407 UEIOCTLBSFTYFJ-WAIKUNEKSA-N 446.507 4.028 30 40 IIEB C=CCN1C(=S)N[C@H](c2ccc(Br)cc2)C(C(=O)Nc2cc(C)on2)=C1C 10354457 CFFOPBUKYIITNW-QGZVFWFLSA-N 447.358 4.075 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19015268 LYYWOKBVPXHWCF-AREMUKBSSA-N 439.559 4.007 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)cc1 22399255 YUJYJFAGARDGHO-UHFFFAOYSA-N 446.525 4.286 30 40 IIEB C=CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)[C@H]1CCc2ccccc21 40089733 WYJMOSMIXVFWPM-NRFANRHFSA-N 444.622 4.167 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1 101314128 NDSKYNHXCCMQEO-MRJHHRETSA-N 432.501 4.330 30 40 IIEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 254647509 ZUVOTKSZXLTFMO-OZVWTPNBSA-N 425.466 4.083 30 40 IIEB Cc1ccc(NC(=O)Cn2cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)cc1 408908085 AVOGJXWJTRNPHX-ROTLSHHCSA-N 428.452 4.338 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OC 409072579 SYGOVBGMOCXCRK-FOWTUZBSSA-N 440.883 4.142 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)o1 4763573 IGEFJQVZRHRHQP-PSMUNZOPSA-N 441.524 4.077 30 40 IIEB C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)N(CCC#N)c1ccccc1 9254767 NDWRLZKIVGODFN-KRWDZBQOSA-N 448.596 4.384 30 40 IIEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC)cc1 9428358 HPPDOCBYNSVMGO-ZPKJPUMHSA-N 441.553 4.464 30 40 IIEB COc1ccc(C(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1 15834448 QOJQXHCVWVWLTM-UHFFFAOYSA-N 429.545 4.495 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 17057309 BAXWEHCWRAGRJS-JOCHJYFZSA-N 432.451 4.398 30 40 IIEB Cc1nc2cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)ccc2n1-c1ccccc1 23436694 QAQRNBFWEZWPJL-UHFFFAOYSA-N 435.531 4.164 30 40 IIEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504348 JRIUPLSQKUHYQP-SFEJASTKSA-N 444.578 4.126 30 40 IIEB C#CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(C(=O)OCC)ccc21 100875095 PMXAPDOKEZEMBD-XDOYNYLZSA-N 443.322 4.016 30 40 IIEB C#CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Cl 409118132 YXZPULAWBASIKE-HXUWFJFHSA-N 437.879 4.418 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2C#N)C1 2087848 YWULBDUXRWOISC-RYUDHWBXSA-N 438.578 4.380 30 40 IIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1F 2311986 GBADJWRUCMCBDS-OAHLLOKOSA-N 438.293 4.079 30 40 IIEB C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1 3426149 ZEMRGVPMLFJNST-UHFFFAOYSA-N 428.583 4.161 30 40 IIEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 12403904 BTHWNBGPNIDFSG-RGEXLXHISA-N 437.199 4.000 30 40 IIEB C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O 19015305 SKXFCHIQHQGSNJ-QHCPKHFHSA-N 445.588 4.068 30 40 IIEB C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OCC 32074506 PANRJASWZWXKHE-HNNXBMFYSA-N 437.887 4.158 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)c1 54333089 XRICFLWMPOMRIC-FMCGGJTJSA-N 444.487 4.376 30 40 IIEB C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cccc(OCC)c21 100909584 WJUBVIMFUUGOFD-FCQUAONHSA-N 428.510 4.054 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1cccc(F)c1 100951252 WQQNGHFHSGICFJ-QGZVFWFLSA-N 429.517 4.218 30 40 IIEB CCN(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1 224446650 GJPVMHFNCWUCRX-UHFFFAOYSA-N 433.533 4.216 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1OCC 408992881 UWJJKGKDLCWEQA-UNOMPAQXSA-N 444.484 4.058 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O 409236683 TUWNPQZDFQIHEN-XDHOZWIPSA-N 436.533 4.084 30 40 IIEB N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1 1625374 QASRRVDNZSJTFB-MOSHPQCFSA-N 449.854 4.226 30 40 IIEB Cn1c(SCc2cc(=O)n3c([nH]c4ccccc43)c2C#N)nnc1-c1ccc(Cl)cc1 2660461 UFJVFCRNBIRJKM-UHFFFAOYSA-N 446.923 4.394 30 40 IIEB C=CCc1ccc(OCCn2c([C@@H]3CC(=O)N(CC=C)C3)nc3ccccc32)c(OC)c1 6136399 CPVOCRSANFGKQY-HXUWFJFHSA-N 431.536 4.354 30 40 IIEB CCc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 8766357 RPPBICXHUDVPRG-SRZZPIQSSA-N 447.358 4.362 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 9374698 PGSNFBLEMUBNHV-QHCPKHFHSA-N 442.471 4.131 30 40 IIEB C=CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nc2scc(C3CC3)c2c1=O 9376718 SZKDERUSUWFWDS-UHFFFAOYSA-N 428.564 4.112 30 40 IIEB CCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10118735 PZNGBCSIFRUCIJ-SRZZPIQSSA-N 444.700 4.476 30 40 IIEB Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)nc2n1 13128773 OTEITPBANDDWRJ-CYBMUJFWSA-N 426.571 4.063 30 40 IIEB COc1cc(C2=C/C(=C3/N=C(c4ccco4)OC3=O)c3ccccc3O2)ccc1OCC#N 13628068 GUATYVUOAVWCKC-QJOMJCCJSA-N 440.411 4.339 30 40 IIEB C#CCN1C(=O)[C@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Br)ccc21 13940590 FKGDUBDBCZQBNX-QHCPKHFHSA-N 434.289 4.043 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 17123751 FKUFAUKJOSGBND-NRFANRHFSA-N 442.943 4.187 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 19644086 ZRTJEUJHCCMWOX-KIOZCILKSA-N 445.943 4.295 30 40 IIEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)C[C@@H](NC(C)=O)c3cccs3)c2)c1 22900085 FJMUHVFGNYAZBZ-JOCHJYFZSA-N 446.528 4.141 30 40 IIEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 102931291 OAPPSDUGUPSEIY-ZHHPLPSFSA-N 445.471 4.426 30 40 IIEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Br)c1 104083747 KAXBUXAXPKQKFG-CQSZACIVSA-N 436.265 4.181 30 40 IIEB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1 226083703 MSOSDRXPQYTRSP-UHFFFAOYSA-N 449.532 4.188 30 40 IIEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1cccc(Cl)c1Cl 408741197 KNTGWGUMVVAYEK-PKIICXIDSA-N 426.712 4.413 30 40 IIEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(C(=O)O)cc1 408962191 XCOVPUCGBUTLBL-AQAUNXFGSA-N 446.532 4.475 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)c(OC)c1 654785 YGNOJRMKOAFKAX-SFHVURJKSA-N 425.868 4.099 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c(OC)c1 1823958 HTNLOLWICKMYBG-JJFYIABZSA-N 447.399 4.447 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 9043777 GPIHNZDVFNYUGS-JBCNATCCSA-N 426.944 4.412 30 40 IIEB N#CCCn1cc(/C=C/C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc21 9157901 DPLYACAXBZUJBZ-ZHACJKMWSA-N 439.519 4.075 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccco3)ccc2O1 9354177 SRYGCURNQLJXEM-WAIKUNEKSA-N 429.472 4.424 30 40 IIEB Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 13127319 MFYXMESXEURXRW-AWEZNQCLSA-N 438.582 4.292 30 40 IIEB COC(=O)C[C@@H](c1ccc(C#N)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114338 NZJZYZUUGZACRK-SFHVURJKSA-N 441.439 4.438 30 40 IIEB biogenic CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 101621128 LRULAPGAORFRHI-MOBKVPTQSA-N 442.427 4.424 30 40 IIEB C=CCN(c1cccc(OCC)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224886556 CAQLVKRGZNLKLR-UHFFFAOYSA-N 426.332 4.238 30 40 IIEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1cccc(C(=O)O)c1 408960275 KORCJBDGOQMSIT-AQAUNXFGSA-N 446.532 4.475 30 40 IIEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2cc(Cl)ccc2C)NC1=O 409225825 LSJKHAMUABGBHN-JAIQZWGSSA-N 443.956 4.385 30 40 IIEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1cccc(F)c1 409347184 MPDNYYJXFDMLNN-UHFFFAOYSA-N 426.451 4.435 30 40 IIEB COc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2C#N)cc1 1404356 FDZZKDVZDGLOIB-UHFFFAOYSA-N 426.881 4.305 30 40 IIEB COc1ccc(Br)cc1/C=N/n1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S 1478569 BONSUHYWEGTGEW-KEBDBYFISA-N 449.330 4.278 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8996520 DOLCVJPLSNLTQN-QFIPXVFZSA-N 446.459 4.339 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 9041237 RUGDCVVQSMXNOP-FQEVSTJZSA-N 429.900 4.272 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9272829 BFLRNQUESCXFIC-MJGOQNOKSA-N 442.855 4.006 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 9329382 SQHDAULKXDCHPU-HSZRJFAPSA-N 436.552 4.251 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 9510889 WANTZTOHZFXRTD-GYCJOSAFSA-N 426.476 4.070 30 40 IIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20232379 YMAIXPKUOCHOPA-NRFANRHFSA-N 442.943 4.269 30 40 IIEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(=O)CCC(=O)O)[C@H]3CC[C@]12C 118918106 VMHHHNZLSMMOOZ-VSWDCLHOSA-N 430.541 4.112 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 220718748 YLEFIDJBAKIZES-LJQANCHMSA-N 436.961 4.397 30 40 IIEB CC(C)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 408743775 YBYFEJNLJAVMKA-CBVHTYNASA-N 444.354 4.339 30 40 IIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O 409090608 MHVXMVJAKYANHV-PDGQHHTCSA-N 431.554 4.475 30 40 IIEB O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733056 UVIAPUVEVZKOSO-QPHXDFOYSA-N 442.423 4.221 30 40 IIEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4F)n3)c2C#N)C1 1431292 KLWIRKNOBAHZKY-ZDUSSCGKSA-N 438.532 4.202 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(OC)cc2)c1 3332138 SANDGWTWDBMGNV-UHFFFAOYSA-N 436.533 4.007 30 40 IIEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1 3636982 YLTRFPVEMHZZQI-PGMHBOJBSA-N 433.533 4.109 30 40 IIEB CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)NC2CCCCC2)cc1 8951451 ZPLUIBUKWQQWPS-OVBDPADQSA-N 449.646 4.258 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)ccc2OC)cc1 12389936 ZDTIQGOIZJJUIY-RCDICMHDSA-N 448.479 4.075 30 40 IIEB Cn1/c(=N/N=C\c2cc(Br)cc(Br)c2O)sc2ccccc21 13285772 NDCGPHQZVGGXIY-PYBUEMKHSA-N 441.148 4.405 30 40 IIEB CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1 18198700 JFWCOTCVJHFPBA-NRFANRHFSA-N 432.553 4.053 30 40 IIEB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(C)cc(C)c1C#N 19139231 BKRGCNREAAKUDF-UHFFFAOYSA-N 427.555 4.213 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 20234327 JKRTYXNFWQIRMP-NRFANRHFSA-N 440.565 4.233 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 24672046 FPJCGDHMBLMPAJ-NRFANRHFSA-N 431.533 4.172 30 40 IIEB CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 104385367 PDILLMLEWXSJRK-PEZBUJJGSA-N 431.517 4.312 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCC2=CCCCC2)S1(=O)=O 224571347 MSOMUZVGDVULCF-UHFFFAOYSA-N 434.561 4.398 30 40 IIEB C#CCOc1ccccc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 408875696 LILCUDLUHWFNAY-UHFFFAOYSA-N 438.508 4.447 30 40 IIEB COc1cc(/C=C2/Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C2=O)cc(OC)c1OC 1081802683 UMWOSBYWHWKIIZ-UPAIAECRSA-N 448.427 4.363 30 40 IIEB CCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1OC)C1=C(CC(C)(C)CC1=O)N2 6631619 JPJJISQOJUWMFC-QGZVFWFLSA-N 444.557 4.074 30 40 IIEB Cc1c(Cl)cccc1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1 12919035 CRQFIOGUIPMELO-LBPRGKRZSA-N 449.001 4.087 30 40 IIEB CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504356 MUPMHDASJHXSTR-QAQQIXTKSA-N 444.578 4.126 30 40 IIEB C#CCN1CCCC[C@H]1C(=O)Nc1ncc(Cc2ccc(C#N)cc2C(F)(F)F)s1 72318942 TTYSKJMFVBRIEN-SFHVURJKSA-N 432.471 4.051 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccccc2F)cc1 102528399 LXUMMRIRONIKOX-JBCNATCCSA-N 431.419 4.459 30 40 IIEB Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225670905 ZTHQDXWOPIIDRS-DXIQSLLYSA-N 449.956 4.051 30 40 IIEB Fc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cccc(Cl)c3)o2)cc1 408721049 JCXSSXQZGQPDKP-MYKKPKGFSA-N 449.833 4.099 30 40 IIEB O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Br)c(N/C(=N/O)C(F)(F)F)cc21 1699686 ZFHDFAQXFPNKST-UHFFFAOYSA-N 430.136 4.331 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 6196138 ZTPONMCAKUQCHH-QFIPXVFZSA-N 431.488 4.392 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3)[nH]2)n(Cc2ccco2)c1C 9537409 XLSTXALVEBXOSB-UHFFFAOYSA-N 432.509 4.134 30 40 IIEB CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1 13470786 FYOKPNBHIDBMEO-JOCHJYFZSA-N 429.476 4.044 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1cccs1 20309086 VXBCXIMVMXHVOT-FQEVSTJZSA-N 436.533 4.137 30 40 IIEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 32900390 UZCWGQIYJLVWFD-GOSISDBHSA-N 448.872 4.379 30 40 IIEB CN(C)/C=C(\c1ccc(C(=O)/N=C/N(C)C)s1)c1ncc(C(F)(F)F)cc1Cl 49952282 ZDNBSAJUQVURCY-AODOVZJHSA-N 430.883 4.496 30 40 IIEB CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)cc2Br)C1=O 101662570 JXJRGRNVZGSDMG-FQEVSTJZSA-N 438.366 4.367 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(F)cc2)s1 102617130 JKVAFDXUHJNYRC-MNWMYKRDSA-N 433.511 4.087 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1 102653208 PADMGSHDVBSMCQ-LNMXKIQISA-N 436.464 4.232 30 40 IIEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)s1 102802136 AJIAIXRCSUFMMK-UYTDBDHRSA-N 429.860 4.265 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102925751 QKHUAFRWFQPFAR-HVESIFNPSA-N 426.519 4.456 30 40 IIEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC 408571413 ORDNRJXJXRKZDY-HXUWFJFHSA-N 426.498 4.259 30 40 IIEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1 408575008 VJSLDUHLRYWLJG-LJQANCHMSA-N 428.901 4.351 30 40 IIEB COc1ccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)cc1 408919508 ADLHLSNDFOHRGY-OAHLLOKOSA-N 444.347 4.465 30 40 IIEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C(=O)N1C 408930040 RHHMZCAIRJDSKZ-VKQGOKDISA-N 427.913 4.331 30 40 IIEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cnn(C4CCCC4)c3)CC2)n1 585295154 NFEZQBABJXDOKG-UHFFFAOYSA-N 442.571 4.487 30 40 IIEB COC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383349 GIHFNLPWAGHKBL-VULFUBBASA-N 447.878 4.151 30 40 IIEB O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccc(Br)cc1 2373424 ZKSOUFUKXVDMQY-UHFFFAOYSA-N 429.295 4.452 30 40 IIEB CC(C)CN1C(=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2400078 KAYDCXFNAVEMQU-OAQYLSRUSA-N 428.495 4.125 30 40 IIEB C=CCN1C(=S)N[C@@H](c2cccc(Br)c2)C(C(=O)Nc2cc(C)on2)=C1C 10354472 AYLPAUJDZOLZFI-KRWDZBQOSA-N 447.358 4.075 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1OC 14133380 VXPPREZXVLNMIB-UHFFFAOYSA-N 438.553 4.345 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20230212 CJBWBRZCNCLRRP-HSZRJFAPSA-N 434.536 4.172 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(Br)c1 408847113 ZPTCZYCQDFQYLD-SFHVURJKSA-N 440.293 4.286 30 40 IIEB CCc1nnc(S)n1/N=C/c1cc(OC)c(OCc2ccccc2)cc1Br 408863387 RRKNZHWLTBWKKS-SRZZPIQSSA-N 447.358 4.362 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 409084310 WWWGXCOKHALONN-DHDJLHHMSA-N 432.907 4.306 30 40 IIEB C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409295952 GNXYNMVPHRKTGR-UHFFFAOYSA-N 442.313 4.177 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 9234077 MJVIPDUEPSLEKX-DEDYPNTBSA-N 438.505 4.243 30 40 IIEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC 9296006 UDLAQJZQRPHLCQ-ZQRXGZGKSA-N 426.494 4.114 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccs1 9329821 YEDBIUFQFRURRO-FQEVSTJZSA-N 429.538 4.398 30 40 IIEB CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OCC)c1)C1=C(CCCC1=O)N2 9494383 GGRDVUNZAOPSMA-SFHVURJKSA-N 441.553 4.331 30 40 IIEB CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(Br)cc1 9850549 GIRPCKRVQFDFLG-XAIYEJPOSA-N 436.306 4.178 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 10489526 XZVWPUQIGPQKLE-UHFFFAOYSA-N 441.494 4.188 30 40 IIEB N#Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 11371953 FCTMXFDZHUDSMW-QHCPKHFHSA-N 426.451 4.158 30 40 IIEB CCNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1 12628495 QLMZVHBHDJTYFX-NWIBBQCFSA-N 445.972 4.049 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 13564802 GIUAFUNRCKWFDA-FQEVSTJZSA-N 427.932 4.045 30 40 IIEB O=C(Nc1ccccc1)Oc1cccc(/C=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 17062348 NXMOQLVTUVNVAO-KGENOOAVSA-N 425.422 4.014 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1 20192827 MVGSLSYIYWCWQZ-NRFANRHFSA-N 440.927 4.045 30 40 IIEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504266 KDRVTHBFZXWQLH-RRQHQGNBSA-N 444.578 4.126 30 40 IIEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N\c3ccc(OC)cc3)S2)c1 100248819 CGFCSLZIAQNIDU-DRGFOCDESA-N 427.526 4.074 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 102484196 KVDYULIWIVSNQL-ZHHPLPSFSA-N 428.488 4.329 30 40 IIEB CC[C@H](C)Oc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 408602464 OFCHAFOTPJVYHR-YSRPOPIVSA-N 437.592 4.476 30 40 IIEB COc1cc2c(cc1/C=C1/SC(=Nc3ccc(Br)cc3)NC1=O)OCO2 409096299 JLLUGYFPNJHIDR-FRKPEAEDSA-N 433.283 4.078 30 40 IIEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)C(C)(C)C)C(F)(F)F 2381396 NIJQFZMLRAOWNH-QFIPXVFZSA-N 436.474 4.135 30 40 IIEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OCC)cc3)NC2=O)cc1OC 8399827 BYCDJZLBDZLZOT-XSFVSMFZSA-N 438.505 4.328 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 8468664 DUXNIBRYSJUSTG-LJQANCHMSA-N 444.325 4.372 30 40 IIEB N#CCN(C(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1)c1ccccc1 9254657 DXJKBMWRSXUMTE-UHFFFAOYSA-N 427.327 4.488 30 40 IIEB N#Cc1c(NC(=O)COC(=O)CSc2nc3ccccc3o2)sc2c1CCCCC2 9316755 WCYZXYWFJUQNIP-UHFFFAOYSA-N 441.534 4.304 30 40 IIEB COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O 12321948 WWCQCVKKSOVESX-ZUOKHONESA-N 438.871 4.417 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC 12478153 JOMAEHBZUXNYRX-FLJYMZLQSA-N 448.556 4.159 30 40 IIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1cccc(OC)c1OC 97104920 AJWVXODHGISZKW-WMZHIEFXSA-N 440.492 4.040 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 102801236 HIRPYIFEBJWQMK-WOOAAIBNSA-N 438.823 4.463 30 40 IIEB COc1ccccc1[C@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCOC(C)C 408702770 QQCADXXTRCXNNW-ZXYASIKESA-N 435.520 4.488 30 40 IIEB COc1ccc(/C=C2/Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1OC 2431296 PNBCGFWIJYVHOD-LPYMAVHISA-N 438.457 4.088 30 40 IIEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(C)nc3ccccc3c2=O)cc1 3221020 REVCDZASMSZGPF-JVWAILMASA-N 435.487 4.448 30 40 IIEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 4144337 MLAQSFSNYZQTEL-HSZRJFAPSA-N 428.492 4.205 30 40 IIEB C=CCN1C(=O)/C(=C\c2ccc(Oc3ncccc3[N+](=O)[O-])c(OC)c2)SC1=S 9310631 GEQDSHCJGVPKAS-LFIBNONCSA-N 429.479 4.178 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(N(C)C)cc2)no1 9359041 CGRWNSYCMYDWMU-HXUWFJFHSA-N 437.883 4.485 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)n1 12689214 HGNASVWJMTZZFE-IJDCCNJMSA-N 440.912 4.032 30 40 IIEB COc1cc2c(cc1OC)CN(C(=O)COc1ccc(-c3ccc(C#N)cc3)cc1)CC2 14220248 JXBAESZDEPXDHR-UHFFFAOYSA-N 428.488 4.206 30 40 IIEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2cccs2)cc1 17098685 WQIMHUXYLFLXAJ-LPYMAVHISA-N 433.942 4.356 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 20059065 GLTQCIHVLZUHCT-SHACYNPGSA-N 447.535 4.260 30 40 IIEB CCOC(=O)c1sc(NC(=O)N(CC)Cc2ccccc2C#N)c(C(=O)OCC)c1C 65476315 BAIOZWOUGKNGJD-UHFFFAOYSA-N 443.525 4.336 30 40 IIEB CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OC)c(OC)c1 101284479 HAYVHOBUKABABV-OAQYLSRUSA-N 428.533 4.488 30 40 IIEB biogenic COc1cccc(/C=N/OCc2ccccc2C#N)c1OCC(=O)Nc1ccc(C)cc1 408595763 NTLZVEJTNNZAOM-JFLMPSFJSA-N 429.476 4.444 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OC)cc3OC)S2)cc1 408964741 RUOKBCGIPQVXML-RQZCQDPDSA-N 449.326 4.367 30 40 IIEB C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 409221410 PXCZSBKNGFDPGV-LDADJPATSA-N 426.881 4.027 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 6407865 VHAODHNKCAQENF-UPCLLVRISA-N 437.492 4.140 30 40 IIEB O=C(c1ccccc1)c1ccc([C@@H](C(=O)N/C=N/O)c2ccc(Br)cc2)cc1 8873817 KVWYFFLZYIMNGB-HXUWFJFHSA-N 437.293 4.346 30 40 IIEB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2ccccc2C#N)cc1OC 9128107 HLZQCDNAGFPJBJ-FQEVSTJZSA-N 446.532 4.427 30 40 IIEB C=CCn1c(COc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302741 SLUMULRKNKHKBH-HNNXBMFYSA-N 429.571 4.236 30 40 IIEB C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2scc(C3CC3)c2c1=O 9635157 YXCVOFIZHCPVAW-UHFFFAOYSA-N 436.562 4.130 30 40 IIEB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1 9665305 RAKMHBQLBDBJON-UHFFFAOYSA-N 427.526 4.044 30 40 IIEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OCC(=O)O)cc1)C1=C(CCCC1=O)N2 12349141 QXYQSJNQOOKOHD-QHCPKHFHSA-N 429.476 4.209 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(OC)c1 14117874 HMPNEPSWJBCXCN-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1ccc(/C=C2\Oc3c(CN4CCCCC4)c(O)cc(C)c3C2=O)c(OC)c1OC 20591098 XXMSLTILVUHNGE-MOSHPQCFSA-N 439.508 4.329 30 40 IIEB biogenic C[C@@H](NC(=O)/C=C/c1ccccc1)/C(O)=N/c1nc(-c2cccc(Br)c2)n[nH]1 24843090 HFJKXCPKSIAASE-OCHBPSSRSA-N 440.301 4.040 30 40 IIEB C=CCOc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 408627806 QCDSMRNRXYXELP-UHFFFAOYSA-N 436.533 4.470 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1CC 409333691 VFSPGXFGPBXEMZ-UHFFFAOYSA-N 438.553 4.345 30 40 IIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1 409345744 NLQHHTNLUDVUHK-UHFFFAOYSA-N 435.867 4.225 30 40 IIEB N#Cc1ccc([C@H](Sc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)C(N)=O)cc1 609648455 KIXYVHFOBKLKOL-FQEVSTJZSA-N 446.919 4.229 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2sc3c(c2c1=O)CCC3 3521816 OYLFSKIDQPOANV-UHFFFAOYSA-N 442.562 4.125 30 40 IIEB COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O 19808423 OXPFORPTVXTJSC-WPWMEQJKSA-N 429.520 4.131 30 40 IIEB COc1cc([C@@H]2C3=C(CCCC3=O)Oc3c2c(C)nn3Cc2ccccc2)cc(OC)c1O 20085978 MEWIEYJZJKSWJA-QHCPKHFHSA-N 446.503 4.494 30 40 IIEB CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(CC)cc2)n(C)c1=O 97954402 UUWXKMFDDBJKKE-UHFFFAOYSA-N 437.588 4.361 30 40 IIEB Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)C=C1)N2 102848206 DTUZHYAJIXLYGJ-KDURUIRLSA-N 445.544 4.159 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102894150 GXYUROXPNPKXHU-LFVOPCPISA-N 440.477 4.078 30 40 IIEB Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218672279 ZTHQDXWOPIIDRS-WOIUINJBSA-N 449.956 4.051 30 40 IIEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)S1 408721336 PFBSWMYQVJWKOD-AUWJEWJLSA-N 434.271 4.263 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F 409279383 INEODHMYHNLUPK-UHFFFAOYSA-N 425.261 4.279 30 40 IIEB O=C(O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405489 UXHWTCAGJOQFQZ-UHFFFAOYSA-N 433.851 4.063 30 40 IIEB C=CCN1C(=S)N(c2cccc(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 1441712 BQYJIUKJPVUKKB-IBGZPJMESA-N 443.956 4.256 30 40 IIEB C=CCN1C(=O)c2n[nH]c(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1ccc(O)c(OC)c1 9124169 PICXYUVLISRQBD-OAQYLSRUSA-N 425.872 4.190 30 40 IIEB O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9293116 IZLYKMAGPIUOSQ-FQEVSTJZSA-N 445.387 4.286 30 40 IIEB C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256542 SCNLPAAIUVOSDF-UHFFFAOYSA-N 433.917 4.084 30 40 IIEB COC(=O)/C=C1/S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(OC)cc23)C1=O 101379919 WHAKFMCWHCUEAC-OYPKHVMMSA-N 435.505 4.039 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(F)cc3)ccc2O1 102553764 PADMGSHDVBSMCQ-GHZOWXKBSA-N 436.464 4.232 30 40 IIEB COc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OC)cc1 408575343 KBNJVLZWRFLHFL-UHFFFAOYSA-N 443.455 4.184 30 40 IIEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC 409241580 ORUCIMJWUYTEFI-MHWRWJLKSA-N 442.331 4.095 30 40 IIEB COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2[C@@H]2CCCC[C@@H]2C)cc1 7239049 ZNTONAIWYRZXTQ-QFBILLFUSA-N 427.574 4.169 30 40 IIEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc1 9419424 ATBBBTDPWIRBBH-MTJSOVHGSA-N 426.421 4.218 30 40 IIEB COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O 11869792 AJNOJRCQXKCTMZ-RGVUVNHFSA-N 433.254 4.014 30 40 IIEB COc1ccccc1/C=C(/C(=O)OCC(=O)[C@H](C#N)c1nc(C)cs1)c1ccccc1 12689231 QDCMJRIHCXJLPX-RQRMZWKBSA-N 432.501 4.420 30 40 IIEB Cc1csc([C@H](C#N)C(=O)CSc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)n1 23327039 FBONCKHWLNLAOQ-JOYOIKCWSA-N 429.596 4.132 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1[N+](=O)[O-] 24672073 ZGTXLVOCJPYKRH-NRFANRHFSA-N 431.533 4.172 30 40 IIEB O=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 36380127 OGPHZWILOUDLLQ-VAWYXSNFSA-N 431.945 4.243 30 40 IIEB COc1ccc(CC/N=C/[C@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 100057916 UDJSZKQBWLGJJR-HURLIOHXSA-N 446.454 4.500 30 40 IIEB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(CC#N)cc2)S1(=O)=O 219185215 SETLIRBOQWSOCP-UHFFFAOYSA-N 443.528 4.320 30 40 IIEB COC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242498657 HMIWOBPXWZPEPK-RCCFBDPRSA-N 440.746 4.199 30 40 IIEB COC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1Cl 408847442 VSDTWJSWFWNBBD-KEBDBYFISA-N 427.682 4.069 30 40 IIEB COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OC 409287505 VYMIHBTUZDMSEF-UHFFFAOYSA-N 430.302 4.182 30 40 IIEB C=CCOc1ccc(C(=O)N2CCC3(CC[C@H]3NC(=O)CCc3ccccc3)CC2)cc1 2055747560 GXTBBVGOCSMXTI-XMMPIXPASA-N 432.564 4.385 30 40 IIEB O=C(C[C@H]1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F 8386161 PBFZESROYHWBDZ-CYBMUJFWSA-N 432.855 4.205 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8996958 GGBDHFULBOIHEO-HXUWFJFHSA-N 449.419 4.073 30 40 IIEB COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O 9158722 AJNOJRCQXKCTMZ-HCGGYXKBSA-N 433.254 4.014 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 9969610 LNDJZEASPYRSAV-JOCHJYFZSA-N 431.444 4.329 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)c(OC)c1OC 12348488 ZFJLXRAFDOELCU-LJQANCHMSA-N 447.491 4.168 30 40 IIEB C=CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 19015413 PAXRTGFYYBGQAG-IZZNHLLZSA-N 446.591 4.328 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 24672053 FPJCGDHMBLMPAJ-OAQYLSRUSA-N 431.533 4.172 30 40 IIEB CC(C)(C)c1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C#N)nc2O)cc1 32724065 KCXPIHDUCFFJLE-UHFFFAOYSA-N 433.537 4.068 30 40 IIEB Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 34851972 CJUDYYGBERQMHT-OAHLLOKOSA-N 443.016 4.467 30 40 IIEB CN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1 35656804 CUNZQRVETTXWSJ-NMSSZPRHSA-N 448.460 4.318 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC 104101641 ZMODLQBPEINKKJ-HOGKFDNTSA-N 431.444 4.036 30 40 IIEB C#CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC 408902730 QOHJALDFVDMJHA-GZTJUZNOSA-N 425.282 4.276 30 40 IIEB C#CCOc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409307560 SYYQGVJXYREQFL-UHFFFAOYSA-N 445.519 4.356 30 40 IIEB Cc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3cc(F)c(F)cc32)c1C#N 1427105 GDVFGQKYQXOWOF-UHFFFAOYSA-N 444.445 4.487 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8915087 XFZHWTBZPWTJIA-HSZRJFAPSA-N 445.519 4.259 30 40 IIEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1 9350114 HLUNKLHGKLCBHN-XDHUDOTRSA-N 448.563 4.273 30 40 IIEB COc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c(OC)c1 13770413 QDTIPBSEWJWZNA-UHFFFAOYSA-O 447.342 4.352 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc(Cl)s4)CC3)c2C#N)C1 22929027 HRLTXUNUZJYUNH-CQSZACIVSA-N 449.045 4.216 30 40 IIEB O=[N+]([O-])c1cc(Br)cc(/C=N\c2cccc(I)c2)c1O 409100389 VPKHBEHEOONJNC-APSNUPSMSA-N 447.026 4.418 30 40 IIEB CCOc1ccc(/N=C2/S[C@H](Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 409145785 PRBSBXKFHJANOX-BBJJLJPOSA-N 444.553 4.305 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(OC(C)C)cc1 8903875 NQWIOVHJKHTROI-JBCNATCCSA-N 442.581 4.299 30 40 IIEB COc1ccc([C@H]2C[C@@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1 9282865 MQFYKRKOMCUPSW-MOPGFXCFSA-N 425.575 4.376 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1 9437045 KALVOHRFXYLPKQ-JOCHJYFZSA-N 439.508 4.042 30 40 IIEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)c1 13424113 CGFCSLZIAQNIDU-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB COc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162404 ODXFVHUEBSYQSA-UBKPWBPPSA-N 446.051 4.290 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 102887461 WERSWSXYSIDSAT-ZHHPLPSFSA-N 443.503 4.277 30 40 IIEB CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(Br)cc1 408962963 LKZBKLMALXYNCP-ZMMCEODWSA-N 434.271 4.297 30 40 IIEB CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1 408997597 NKLYXFOHCJIORC-VEILYXNESA-N 430.504 4.352 30 40 IIEB CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(OC)c2)c1 702427 YCOFZYIAUVQUFX-HSZRJFAPSA-N 444.487 4.267 30 40 IIEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1cccc2ccccc12 8432483 HADTVCJLUOMEIK-RXJBCPCZSA-N 434.496 4.319 30 40 IIEB C=C(C)COc1ccc2c(C)c(CCC(=O)NC3CC(C)(C)NC(C)(C)C3)c(=O)oc2c1 8765150 CNHSSHRHPMYOGZ-UHFFFAOYSA-N 440.584 4.414 30 40 IIEB biogenic COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc1 9047255 GIWMCHLITSWLGA-MTJSOVHGSA-N 426.421 4.218 30 40 IIEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9339559 DNOFLEWNEFCVSN-AYWGPLOBSA-N 434.536 4.015 30 40 IIEB COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccccc2)cc1 9348844 CGMSIOVBSOSKKU-JOCHJYFZSA-N 426.476 4.111 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 19928843 ZQNMWFZMXLXSRU-HSZRJFAPSA-N 436.552 4.232 30 40 IIEB CN(C(=S)NC(=O)c1ccccc1)c1sc2c(c1C#N)CCN(Cc1ccccc1)C2 20100267 VQJHHCOFBIYDRQ-UHFFFAOYSA-N 446.601 4.329 30 40 IIEB O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 20101291 AZPXVXAUYGORGN-SFHVURJKSA-N 434.275 4.437 30 40 IIEB O=C1/C(=C/NCc2ccc(F)cc2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575799 PJHFXZMBHDYXFS-UNOMPAQXSA-N 446.500 4.190 30 40 IIEB CN(C)/C=C(/C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(-c2ccccc2)cc1 36533047 LAPZZYRSWUQZBW-VBKFSLOCSA-N 436.730 4.171 30 40 IIEB O=C1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C\c1ccc([N+](=O)[O-])o1 61965924 YNSAYQQRWYZWMG-FKYOTISTSA-N 434.452 4.045 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 220435283 LLQGIIJXXHOLCV-CYBMUJFWSA-N 443.352 4.351 30 40 IIEB Cc1ccccc1/C=N/n1c(N)c(C(=O)NC2CCCCC2)c2nc3ccccc3nc21 2394552 LAWNEDWDLSBVAP-JFLMPSFJSA-N 426.524 4.420 30 40 IIEB CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(C)C)c(C)c1 4105622 HZSKPEOTWJXPHN-UHFFFAOYSA-N 432.520 4.094 30 40 IIEB C#CC(CC)(CC)NC(=O)c1ccccc1SCC(=O)Nc1ccc(OC)c(OC)c1 9957482 JAHVSTXEGHVRRI-UHFFFAOYSA-N 440.565 4.356 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2oc3ccccc3c2C)n(Cc2ccco2)c1C 14197834 TYFSHGBDVIAOHU-UHFFFAOYSA-N 431.448 4.468 30 40 IIEB CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1 15355728 UKQKLIFBBVQUHK-UHFFFAOYSA-N 443.569 4.225 30 40 IIEB Cc1csc([C@@H](C#N)C(=O)CSc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)n1 23327047 FBONCKHWLNLAOQ-CABZTGNLSA-N 429.596 4.132 30 40 IIEB N#Cc1cccc(S(=O)(=O)NCc2ccccc2-c2ccc(CN3CCCC3)cc2)c1 24453018 WTDDCWUTZKQQKG-UHFFFAOYSA-N 431.561 4.300 30 40 IIEB CC(=O)/C(=N\Nc1ccccc1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 100141622 NCVWAROYRIDXIZ-FJZXMUOTSA-N 443.532 4.456 30 40 IIEB CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102648666 HUDZTDKWOVFRBH-WMZGQSCCSA-N 440.927 4.007 30 40 IIEB COc1ccc2c(c1)N/C(=C(\C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=[N+]2[O-] 104236664 YKVDURNTBBRXRQ-FCQUAONHSA-N 440.455 4.312 30 40 IIEB C=CCN(c1ccc(C(=O)NCc2cccc(OC)c2)cc1)S(=O)(=O)c1ccccc1 224509181 RNOUWWRDDHEGJN-UHFFFAOYSA-N 436.533 4.007 30 40 IIEB C=CCOc1cccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408586948 DEUWVOQVXVEWDT-WEUBESEDSA-N 434.495 4.478 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O 408816829 MFKOZBQMGQHBJS-PXLXIMEGSA-N 440.524 4.300 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1O 409213501 PIRIDEILODXKFH-UNOMPAQXSA-N 438.505 4.113 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c1 1897097 BTXBTIZQUUHOJE-UUYOSTAYSA-N 447.399 4.447 30 40 IIEB COc1cc(/C=C2\Oc3c(ccc(OC(=O)c4ccco4)c3C)C2=O)cc(OC)c1OC 11866183 AIAUHXZLDZFVFF-ZDLGFXPLSA-N 436.416 4.449 30 40 IIEB biogenic C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1C 12634592 JZJRNTYPYUZKLY-UHFFFAOYSA-N 439.512 4.475 30 40 IIEB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cccc(C#N)c1)CC2 12986265 KQWSNJXUHQTZPK-XMMPIXPASA-N 433.533 4.223 30 40 IIEB CN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1 13687034 VYXFOPUVZOZUMW-YIGGXCJMSA-N 435.471 4.016 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccccc1C(=O)O 18195335 WHGPFKUGJVKZKI-IBGZPJMESA-N 429.476 4.064 30 40 IIEB C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1cccc(Br)c1 22608202 DJXXIHCHLWQAAO-RTHLEPHNSA-N 427.224 4.327 30 40 IIEB C=CCn1c(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)nc2ccsc2c1=O 26085899 QGBRDVBFMSWTRA-GOSISDBHSA-N 425.579 4.272 30 40 IIEB C=CCn1c(SCC(=O)N(C)[C@H]2CCCc3ccccc32)nc2ccsc2c1=O 26085904 QGBRDVBFMSWTRA-SFHVURJKSA-N 425.579 4.272 30 40 IIEB COc1ccc(CC(=O)N[C@@](C)(C#N)CCCSc2nc3ccccc3o2)cc1OC 89895419 ZETMAVZGVUUQPZ-HSZRJFAPSA-N 439.537 4.358 30 40 IIEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O 100145442 QAXJLMFCGGLIBO-QKLOHGEXSA-N 437.565 4.443 30 40 IIEB Cc1ccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226063365 RVBJXLRVABCMLU-UHFFFAOYSA-N 447.560 4.199 30 40 IIEB C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 408623714 SPXOLJAPVVLLCZ-UHFFFAOYSA-N 436.533 4.394 30 40 IIEB O=S(=O)(NCc1ccc(/C=N/c2ccccc2F)o1)c1ccc(Br)cc1 408767504 LTXZCWHMTMVMGB-SRZZPIQSSA-N 437.290 4.410 30 40 IIEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S1 408863173 LOXWWNDFLXEQTF-YVLHZVERSA-N 432.885 4.094 30 40 IIEB COc1cc(N[C@@H](C)CCCN/C=C2/C(=O)Oc3ccccc3C2=O)c2ncccc2c1 1547200771 DZSRZZFHIZHCGS-WLVMFVESSA-N 431.492 4.099 30 40 IIEB O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1cccc(I)c1 3107329 WEQNWZWFLDXXKW-CIAFOILYSA-N 441.228 4.143 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 9360418 PGSNFBLEMUBNHV-HSZRJFAPSA-N 442.471 4.131 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 9436830 VLEQENWTEONWLD-HXUWFJFHSA-N 445.387 4.286 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2cc(OC)cc(OC)c2)cc1 12409772 FVCJBYZLNLYHJF-RCDICMHDSA-N 448.479 4.075 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 19938566 IRENLJCEWLFUEK-FQEVSTJZSA-N 430.907 4.399 30 40 IIEB O=C1O[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C\c1ccc([N+](=O)[O-])o1 61965926 YNSAYQQRWYZWMG-JWRUUXOFSA-N 434.452 4.045 30 40 IIEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@H]2C12CC2 107916431 CUNVENZMBSVNNL-QKMOMTBNSA-N 437.293 4.240 30 40 IIEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409070745 GRAOGOWDNBAZOW-UGVMZYNRSA-N 445.500 4.159 30 40 IIEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1cccc(F)c1 409404152 COHGLAHWRRHKRD-BYIOMEFUSA-N 427.479 4.278 30 40 IIEB C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1 1827682 JFQQZEYXXVOUJT-ATVHPVEESA-N 430.938 4.451 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2sc(C)c(C)c2c1=O 3408561 OLJRJFVQLKBJAG-UHFFFAOYSA-N 425.579 4.480 30 40 IIEB C[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 8753662 MYNFMQDXAUVQNG-NSHDSACASA-N 444.973 4.247 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1C1CCCCC1 8852998 WZJJUMBBWWENQX-UHFFFAOYSA-N 439.585 4.369 30 40 IIEB CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 12418406 CAXMRJGXPQXGEG-UHFFFAOYSA-N 436.899 4.228 30 40 IIEB COc1cc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc([N+](=O)[O-])c1O 13766110 IXIXDRIXRIAKFA-ZVHZXABRSA-N 442.435 4.274 30 40 IIEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 14091821 UXLZUNVNCDHEEB-UHFFFAOYSA-N 428.945 4.448 30 40 IIEB CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)s1)C1CC1 14244229 UFNQTLAQJJOAHH-SNVBAGLBSA-N 435.962 4.088 30 40 IIEB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1Br 19535725 CWJNXRDGNUXNTM-LJQANCHMSA-N 434.330 4.377 30 40 IIEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)ccc1OC(C)C 19938369 FXIYUMSXCHYRKS-OAQYLSRUSA-N 442.581 4.374 30 40 IIEB C=CCNC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 21601877 FREPMSFXIZKXAN-BJYOTHFNSA-N 428.488 4.275 30 40 IIEB C=CCn1c(SCCC(=O)N2CCc3ccccc32)nc2sc(C)c(C)c2c1=O 32871031 BKCFCCGIEZFURH-UHFFFAOYSA-N 425.579 4.332 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 100302903 JRTKRFFENADNHW-LPYWAOOMSA-N 432.907 4.306 30 40 IIEB CCc1cccc(CC)c1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101317059 WPHLRTJATSKALP-DHDMKROQSA-N 448.654 4.383 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1Cl 102543917 OKGVQKXDGDFSBJ-MRJHHRETSA-N 442.943 4.112 30 40 IIEB CCCCOc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1 408602443 NXFXWVKYUKYQOA-BWAHOGKJSA-N 431.544 4.262 30 40 IIEB CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409287265 ZTEQKIZCIRDEAU-UHFFFAOYSA-N 430.302 4.011 30 40 IIEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccccc1Br 9409723 TYFVOGIWNHIJRU-UHFFFAOYSA-N 428.286 4.336 30 40 IIEB C=CCN(CC(=O)Nc1ccc(SC(F)F)cc1)S(=O)(=O)c1cccc(Cl)c1 12798008 HWHSXNKLPVPBED-UHFFFAOYSA-N 446.928 4.470 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19905043 BFNLOYFSXQNXSU-JOCHJYFZSA-N 433.464 4.210 30 40 IIEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 20575776 WWYGYQHAZVQKCB-UNOMPAQXSA-N 444.509 4.382 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1)S(C)(=O)=O 30849948 FQMZISYZPGWNDF-XMMPIXPASA-N 434.561 4.466 30 40 IIEB COc1cccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)c1 32094888 MYQXPHWNTWMFFC-UHFFFAOYSA-N 433.464 4.091 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102510458 LAEYHUIUVXGEIL-ZHHPLPSFSA-N 444.487 4.111 30 40 IIEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 107724809 CPPKEBOMKWJUQH-MRXNPFEDSA-N 437.525 4.464 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1F 408594976 DVGOHZYOEXEXSG-UHFFFAOYSA-N 440.500 4.178 30 40 IIEB C=CCOc1c(/C=C(/Sc2nc3ccccc3[nH]2)C(=O)O)cc([N+](=O)[O-])cc1OC 408634627 SPORPOVOSMAEKT-LICLKQGHSA-N 427.438 4.262 30 40 IIEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1Cl 408723118 NHDOQXVVMJDEHU-CQNTWKKISA-N 436.895 4.069 30 40 IIEB CC/N=C1\S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1CC 408858422 ZASLPKPATJLRQD-AJEADFGNSA-N 434.153 4.229 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1 408883018 SREQBKVJGXAOLQ-WQRHYEAKSA-N 430.913 4.482 30 40 IIEB CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1CC 408931524 MSMKWADOEZVQLR-TWGQILOBSA-N 439.537 4.025 30 40 IIEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N\c2ccc(I)cc2)c1 409103904 ZRQBHTAVYUVZKF-APSNUPSMSA-N 447.026 4.418 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409332251 QNCQXDHQOTXBHN-SFHVURJKSA-N 449.580 4.303 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 2758327 QOVRARIBOSURTJ-CYFREDJKSA-N 435.495 4.377 30 40 IIEB CCCCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccccc2)c2cc(Br)ccc21 8920282 AFEFWJLNMABZBO-DMGQTMSCSA-N 428.326 4.456 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 8922005 UFYMFGYIEHAMKK-HSZRJFAPSA-N 436.552 4.314 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 9359302 VPKCAKFTJDPKKF-JOCHJYFZSA-N 429.476 4.044 30 40 IIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1 12418722 HVCCYQDMRMMNHO-FMIVXFBMSA-N 446.482 4.217 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20229272 SDLIWFMJFDYXBJ-QHCPKHFHSA-N 436.552 4.396 30 40 IIEB CCc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 20235268 OWFZILYBXJQMRN-UHFFFAOYSA-N 447.560 4.458 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4cccc(C)c4)CC3)C2=O)cc1 20311082 PJDBMVRQLWZERU-HAVVHWLPSA-N 449.576 4.376 30 40 IIEB N#Cc1cccc2cccc(S(=O)(=O)Nc3ccc(I)cc3)c12 32109937 VGUMMUPLCUPGIH-UHFFFAOYSA-N 434.258 4.117 30 40 IIEB C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@H]2OC1(O)C(=O)c2ccccc2C1=O 263605416 PSDYWXVFQWCFEU-NHMAMXNLSA-N 434.532 4.281 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCC(=O)O 408910333 KAOMPEVFYQKKCY-FFXWWKDOSA-N 426.494 4.171 30 40 IIEB COc1ccc(Nc2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)cc1 2449018 UITPRQZFQVRCMJ-CXUHLZMHSA-N 438.490 4.293 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 2501879 AFEXFLLLDRYQOH-JOCHJYFZSA-N 430.460 4.326 30 40 IIEB CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C 8951454 AHLIVNVCGZVVFA-SLDJAQPHSA-N 426.633 4.382 30 40 IIEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OC 9234105 YQSBHKRTBYISBZ-SFQUDFHCSA-N 443.322 4.361 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1F 14133395 DGDBUMOGFSNMHX-UHFFFAOYSA-N 426.517 4.475 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2ccccc2)CCO1 19015987 JRSDCWNGLJQGDG-NDEPHWFRSA-N 440.543 4.110 30 40 IIEB C=CCN(c1ccc(C(=O)N(C)Cc2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1 224509546 LOLQLDIEOBGBID-UHFFFAOYSA-N 438.524 4.479 30 40 IIEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1C=C[C@H]2C12CC2 408719411 MKGZMUPPFHHZTG-QEDQRNILSA-N 432.907 4.450 30 40 IIEB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC#N 408804853 ZTCKXPDCWYKYJL-UHFFFAOYSA-N 444.920 4.413 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCC(=O)O 408914992 WNEKTOBIGBLIJK-PEOCZFDFSA-N 440.521 4.479 30 40 IIEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cccc1C 409345603 IHCMBRKEINFHPW-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8662345 JZYDIGFMOMRZRH-VZDNWZCBSA-N 447.531 4.330 30 40 IIEB Cc1nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(C#N)c(C)c1C 9672518 JCJPYMZZIYNIFP-HXUWFJFHSA-N 437.565 4.496 30 40 IIEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCCC4)o3)cc2)C1 12421282 JWAPYYZYMSNBFZ-QGZVFWFLSA-N 428.558 4.014 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1-c1ccoc1C 16562009 CXKLLSXCKWMDIT-OAHLLOKOSA-N 436.537 4.305 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2Cl)cc1OC 18219440 UDLRUZBCUFEJFG-PEBXRYMYSA-N 436.899 4.364 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20437076 AOEGLPXKSGRLJQ-QHCPKHFHSA-N 436.552 4.170 30 40 IIEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 34098575 NYZUTTZQJYIBTC-OEAKJJBVSA-N 442.439 4.419 30 40 IIEB COc1cc(/C=N/c2sc(Cc3ccccc3)c(C)c2C(N)=O)c([N+](=O)[O-])cc1OC 671982 CNLFGZYXRZYTRS-WYMPLXKRSA-N 439.493 4.422 30 40 IIEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 2351460 FVEOHNWCKMZGSD-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCCC2 3210377 YPLCAWSRBVZKHQ-UHFFFAOYSA-N 443.594 4.316 30 40 IIEB CCc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 8766259 NIHUMXHCVVBTOL-HKWRFOASSA-N 435.574 4.397 30 40 IIEB O=[N+]([O-])c1cc(/C=N/c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)ccc1Cl 9141461 GMHPQMFMFCJGHE-RGVLZGJSSA-N 428.297 4.437 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)c2ccc(OC)cc2)nnc1[C@@H]1COc2ccccc2O1 14083087 HGKQDFYAYQIMAT-QRWLVFNGSA-N 437.521 4.349 30 40 IIEB C=CCN(CC=C)C(=O)c1ccccc1C(=O)Nc1ncc(-c2cccc(OC)c2)n1C 23171114 UWANHVQNDILBMM-UHFFFAOYSA-N 430.508 4.162 30 40 IIEB C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608649 CHVQBTSAVLYUTP-UHFFFAOYSA-N 448.972 4.085 30 40 IIEB CCN(CC)c1ccc(/C=N\Nc2nncn2/N=C\c2ccc(N(CC)CC)cc2)cc1 28615452 WNCMZPLXHXUCTR-IBTAJCQPSA-N 432.576 4.299 30 40 IIEB C=CCn1c(SC[C@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)nnc1C1CCCCC1 57647592 LIENJNVDJPQXPW-IFMALSPDSA-N 427.618 4.357 30 40 IIEB CCCCCCCCCn1c(SC2Nc3ccccc3N2)nc2c1c(=O)[nH]c(=O)n2C 59677032 QUJPQFOKRQQVHJ-UHFFFAOYSA-N 442.589 4.087 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3)c3ccccc13)[C@H]1C=C[C@H]2C1 104573896 VNUPQZDHYFMSNW-ABEJACHQSA-N 429.907 4.484 30 40 IIEB C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O 408531037 LKWXGXOKATVZPJ-ATVHPVEESA-N 430.938 4.451 30 40 IIEB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N 409092399 VLXKILTVOVZQHX-BKUYFWCQSA-N 431.492 4.371 30 40 IIEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1 849265 CRVAJRYABNNSMQ-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB CCc1ccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1 933824 FMMJPIRUFBTMSP-UHFFFAOYSA-N 441.582 4.237 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 2776432 FVFVTEBSTJXBQL-LJQANCHMSA-N 448.313 4.099 30 40 IIEB COc1cc(/C=C/C(=O)N2CCS/C2=N\[C@@H](C)c2ccccc2)cc(OC)c1OC 3432900 SWTYXYVNCIWFEO-FYJZEZKNSA-N 426.538 4.418 30 40 IIEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(Br)cc1 8663927 IFFZGUMIJMPTOI-BAOKRACBSA-N 436.306 4.178 30 40 IIEB N#Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1Cl 14803928 UQHHCOCOZLPYIC-UHFFFAOYSA-N 438.875 4.210 30 40 IIEB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 16044415 LBDCZUJFEJNSQU-UHFFFAOYSA-N 443.613 4.482 30 40 IIEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)c1O 16384310 XSDXWILBQDHAQD-KEBDBYFISA-N 440.681 4.304 30 40 IIEB O=C1CSC(N/N=C/c2ccc(OCc3ccccc3)cc2OCc2ccccc2)=N1 59482995 GWZYUUJDXVRUNZ-AFUMVMLFSA-N 431.517 4.398 30 40 IIEB CCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1 96737180 ISUAQTOMNJDSOY-DRGFOCDESA-N 427.526 4.074 30 40 IIEB CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3/Sc4ccccc4C3=O)cc2)s1 100161685 XYWZJOZKGOQOLJ-LFIBNONCSA-N 444.563 4.143 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1 101188852 GLYBGMYRIKXLOY-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB C#CCOc1ccc(C[C@@H]2SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1Cl 409144574 KTGKNQZJFXEJCG-FQEVSTJZSA-N 429.925 4.346 30 40 IIEB COc1cc(/C=C/C(=O)Nc2ccc(I)cc2C)ccc1OCC#N 3353689 ZFIVXIWAVUGUGC-XBXARRHUSA-N 448.260 4.163 30 40 IIEB COc1cc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc(OC)c1O 9484536 JQKUGSOIVAALDP-JLCFBVMHSA-N 448.475 4.370 30 40 IIEB COc1ccccc1NC(=O)COc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 12325011 ZWHUNGSMRWVXIK-UHFFFAOYSA-N 433.464 4.091 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Br)cc2)no1 13552678 IBHAWDULCDXEBX-QGZVFWFLSA-N 443.253 4.430 30 40 IIEB CCN(CC)c1nc(N/N=C/C=C/c2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 14920306 OCAQREHWXGUBKZ-IIXAAWDWSA-N 432.488 4.481 30 40 IIEB CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CS1 20828840 KVZBKLYWWRKFFX-UHFFFAOYSA-N 439.606 4.333 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 32634351 DQYRRLPDLSVBET-ZWMOIHGJSA-N 435.398 4.031 30 40 IIEB OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95676641 ZPLAXWXACBJHSW-UHFFFAOYSA-N 432.079 4.216 30 40 IIEB in-vitro C=CCN(Cc1ccc(C(=O)N(C)Cc2cccs2)cc1)S(=O)(=O)c1ccccc1 224521195 KKEREYZMFDLYDO-UHFFFAOYSA-N 440.590 4.397 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(OC)cc3)c2)SC1=S 408572309 GAZYTAPJPDJNOB-UYRXBGFRSA-N 440.546 4.100 30 40 IIEB CCOc1c(Br)cc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cn1 408888353 UQNFMOJIXHOVJC-CNHKJKLMSA-N 444.083 4.360 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCC(=O)OCC 409019381 YXXWBWIKMAIVEE-CRRKTRLDSA-N 433.526 4.200 30 40 IIEB CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)SC1=Nc1ccccc1 409252288 XBXMVAPNPJPGDW-OZCVRGPVSA-N 426.494 4.171 30 40 IIEB COc1ccccc1-n1cnnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 2628545 CYRGZGWJSDTGQX-CYBMUJFWSA-N 439.566 4.065 30 40 IIEB COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1OC 9348850 HSTUVXPQHUGVJJ-NRFANRHFSA-N 442.475 4.196 30 40 IIEB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(Br)c3)c2C#N)C1 9639397 SKXOXOLXXVIAAD-UHFFFAOYSA-N 434.315 4.149 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2ccc(OC)c(OC)c2)cc1 12322219 FQEJNSZXRWRVHH-IVZQSRNASA-N 448.479 4.075 30 40 IIEB N#Cc1c(NC(=O)CNc2ccccc2C(=O)NCCc2ccccc2)sc2c1CCC2 12556306 CWUDYTCWFYPJGT-UHFFFAOYSA-N 444.560 4.132 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2C#N)C1 12625014 YWULBDUXRWOISC-TXEJJXNPSA-N 438.578 4.380 30 40 IIEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)n1 13114748 RHFZUMZNWYPXNH-OAHLLOKOSA-N 434.550 4.495 30 40 IIEB COc1cc(C(=O)/N=C2\N=C3C=CC(Cl)=CN3Cc3ccccc32)cc(OC)c1OC 13302132 WQXSYKLWAIMYQK-ROMGYVFFSA-N 437.883 4.164 30 40 IIEB O=C1Nc2ccc(Br)cc2/C1=N\Nc1ncnc2sc3c(c12)CCCC3 13564570 UCBUPEPKYPZIJD-UHFFFAOYSA-N 428.315 4.101 30 40 IIEB COc1cccc(C(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)c1 15670054 IGUYYYUBJYSTGO-UHFFFAOYSA-N 429.545 4.495 30 40 IIEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccccc3)c2CO1 19204547 MUZGBIHTNNJGHE-UHFFFAOYSA-N 442.519 4.027 30 40 IIEB N#Cc1c(O)nc(SCC(=O)c2ccc(Br)cc2)nc1-c1ccccc1 24754779 COYWBBJFRRJLDP-UHFFFAOYSA-N 426.295 4.458 30 40 IIEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(OC)c(OC)c2)ccc1O 100476101 ICSSVLUCAZBOIQ-AFUMVMLFSA-N 433.464 4.492 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648453 BEYIFDFPCWWGHH-MZNJEOGPSA-N 441.487 4.381 30 40 IIEB COc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCCC2)c1 102933592 HTRLUMLQWYGBGS-FYJGNVAPSA-N 437.905 4.182 30 40 IIEB C=CCOc1ccc(N(CC)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1 224887413 SGYILFIWOLRECR-UHFFFAOYSA-N 426.332 4.238 30 40 IIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OC)S1 409076681 BSMTYEUYRGNPEY-JYRVWZFOSA-N 444.336 4.350 30 40 IIEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(CCC)C2=O)cc1OCC 409349743 WAYFPFHBSGRZGX-RVDMUPIBSA-N 440.384 4.471 30 40 IIEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1C#N 409352136 WJSJKULFTNTZFQ-UHFFFAOYSA-N 433.471 4.167 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3nc(C)nn32)cc1OC 9348156 DFPUZKGIKMECOD-HOYKHHGWSA-N 430.508 4.328 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1 9850103 NYQAUHKIJQKGIM-YQMDHOPXSA-N 429.929 4.495 30 40 IIEB C=CCn1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nnc1-c1ccc(OC)cc1 13134988 TVEXRYBZCPXTAA-UHFFFAOYSA-N 445.504 4.488 30 40 IIEB Cc1n[nH]c2c1[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18199370 PGNQMTDTFXWNTR-SPLOXXLWSA-N 435.505 4.201 30 40 IIEB C=CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3)on2)sc2c1CCCC2 27989769 LYVRMSLTANOUGX-UHFFFAOYSA-N 437.521 4.459 30 40 IIEB CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 30881146 DUAIITDDRIZKPI-LSQMVHIFSA-N 444.579 4.244 30 40 IIEB biogenic,in-vitro CCCCCCCOc1ccc(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 98046914 XKQBGULKHPRYIJ-FQEVSTJZSA-N 433.570 4.458 30 40 IIEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)s1 102528465 IKQCVNXWKCFLNK-YDJIHCHBSA-N 441.597 4.257 30 40 IIEB C[C@H](Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531384798 LTPPIDAAYRHFNQ-IXORVSQSSA-N 447.878 4.451 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O 796020 QEUNYKBXPAJCLW-JOCHJYFZSA-N 433.460 4.205 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 8817619 JVWGGLHRUAUACY-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)c1 9012618 SSDRWJNQVQXXLK-OAHLLOKOSA-N 443.506 4.035 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20192687 JAFZOOLCAWKTAJ-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB CN(C/C(O)=N/c1nc(-c2cccc([N+](=O)[O-])c2)cs1)Cc1ccc2c(c1)OCCO2 22240963 RWWVBFZQWBZNIX-UHFFFAOYSA-N 440.481 4.210 30 40 IIEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504280 GAYWLPQRQFZFML-SFEJASTKSA-N 444.578 4.271 30 40 IIEB N#Cc1ccc(C(F)(F)F)nc1N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O 72301700 ZDTLTKJWHGFWOA-AWEZNQCLSA-N 426.345 4.181 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102515649 WVDLFRVJTOFILW-JBCNATCCSA-N 435.911 4.357 30 40 IIEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(Cl)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225669892 GXZVGRWITQNYCC-CNNODRBYSA-N 449.956 4.051 30 40 IIEB Cc1sc2nc(CN3CCCC3)nc(N3CCN(Cc4ccc(C#N)cc4)CC3)c2c1C 8727513 AVYIGPLBJXCRMF-UHFFFAOYSA-N 446.624 4.098 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 8837822 LPVYQBNMLKGFOM-JOCHJYFZSA-N 449.459 4.171 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1SCCC(=O)Nc1ccc(C#N)cc1 12848547 XEQPMTCSFUIYMC-UHFFFAOYSA-N 433.537 4.344 30 40 IIEB CCc1oc2ccccc2c1/C=C/C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 12905972 OLKILMXZSUIJQM-OUKQBFOZSA-N 437.521 4.118 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1 15952576 BRLAQJITDTTWID-JOCHJYFZSA-N 449.507 4.242 30 40 IIEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O 15979012 XPFFOESHUAPLSM-LSFURLLWSA-N 427.335 4.002 30 40 IIEB CCOc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198445 WCGVWUSCSVQCBL-XDHUDOTRSA-N 446.507 4.110 30 40 IIEB CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)cc1 36629034 PHIZOQFSEGBOIJ-LFYBBSHMSA-N 446.482 4.217 30 40 IIEB COc1ccc(-c2nc(C/C(O)=N/S(=O)(=O)c3ccc(Cl)s3)cs2)cc1 40129714 JFCYDDCQBGOYRQ-UHFFFAOYSA-N 428.944 4.422 30 40 IIEB COC(=O)c1cccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)c1 408540913 CRSBHYDTCNRIQP-BRJLIKDPSA-N 429.436 4.225 30 40 IIEB CCOCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2OC)S/C1=N/c1ccccc1 408930231 UJTFPTWHNKZOGK-UPTBLFBTSA-N 442.537 4.353 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 8827590 BDWMXJADMNZCOG-JOCHJYFZSA-N 448.475 4.482 30 40 IIEB COc1cc(OC)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nc(C)nn32)cc1OC 9410006 MQTBEUSVPVUVLU-FYSMJZIKSA-N 446.507 4.028 30 40 IIEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(/C=C/c2ccc(F)cc2)[nH]1 12823344 ZMGVQYQCDQNAQS-VMPITWQZSA-N 429.502 4.099 30 40 IIEB Cc1cc(C)c(C#N)c(SCCC(=O)OCC(=O)c2ccc(Br)cc2)n1 13579587 YHICFCQOMFDSFI-UHFFFAOYSA-N 433.327 4.241 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 16732410 WPOPLVJMHBZLRU-UNMCSNQZSA-N 437.467 4.148 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O 19015585 KRGUTBMJKUCHNR-QHCPKHFHSA-N 425.532 4.078 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)COC(c3ccccc3)c3ccccc3)CC2)cc1 23437998 NFODHERLOPXILU-UHFFFAOYSA-N 425.532 4.009 30 40 IIEB Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 34851974 CJUDYYGBERQMHT-HNNXBMFYSA-N 443.016 4.467 30 40 IIEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1 35147403 JQCAADLXMCSAQE-QGZVFWFLSA-N 444.278 4.210 30 40 IIEB Cc1cc(Br)cc2c1NC(=O)/C2=C1\S/C(=N\c2ccc(F)cc2)NC1=O 100792238 RACUWVGRLGWIHH-SQFISAMPSA-N 432.274 4.111 30 40 IIEB O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1 101062657 DWPMSYYRORVQNN-LFVOPCPISA-N 435.277 4.470 30 40 IIEB COc1cc(Br)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 103332503 BOXASUSYNDWSTN-WSDLNYQXSA-N 430.302 4.015 30 40 IIEB O=C(O)COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 408981666 INBQBKDETSHVJM-BRJLIKDPSA-N 438.505 4.364 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)cc1 409318518 YLVZYCXCVGZXCF-ZDUSSCGKSA-N 442.313 4.480 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC#N)c1 1531297536 FFOPTMXUCVUYIP-FIKYGGOLSA-N 439.313 4.457 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 9178237 BYSABKSGTDAHEV-NHFXJNLRSA-N 430.907 4.243 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(F)cc3)ccc2O1 9243463 JVOBIYQCSUZGJT-BUXKBTBVSA-N 436.464 4.389 30 40 IIEB C=CCc1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)c(OC)c1 12730303 DQJMSQVLTAPFCU-OAQYLSRUSA-N 442.515 4.241 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3cc(Cl)ccc3C)NC2=O)ccc1O[C@H](C)C(=O)O 15013306 HTROECLAAXEVIF-KBSHCFNASA-N 446.912 4.401 30 40 IIEB O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1cccc(C(F)(F)F)c1 16739648 OFLXDOGSBQALAP-HQICNDPWSA-N 446.454 4.321 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccc(F)cc2)C1 19015862 QDNKGESPBWZIKZ-HHHXNRCGSA-N 444.554 4.410 30 40 IIEB C=CCn1c(SCCC(=O)Nc2cccc(F)c2)nnc1[C@@H]1COc2ccccc2O1 32871051 WHSAQNBVCIWJKJ-IBGZPJMESA-N 440.500 4.237 30 40 IIEB CC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)[nH]2)c(C#N)c1C 107722575 ICTVVCNULNQYBN-UHFFFAOYSA-N 431.930 4.300 30 40 IIEB C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 751909 GRUIFRPVGBHDFK-UHFFFAOYSA-N 426.563 4.470 30 40 IIEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(O)c(I)c1 975921 LKUBQXGNDBJDKL-ZSOIEALJSA-N 440.237 4.028 30 40 IIEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2055304 YLMOGPUDDKTLFL-OAQYLSRUSA-N 429.513 4.024 30 40 IIEB Cc1ccc(N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2386103 OPVLGELHLQMFJL-QFIPXVFZSA-N 446.425 4.309 30 40 IIEB N#Cc1ccc(C(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)cc1 3350059 RMSMOMRQJVKAIL-UHFFFAOYSA-N 438.281 4.195 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)n(C[C@H]2CCCO2)c1C 9338308 FKDQSKRZLDBCPO-OAHLLOKOSA-N 443.960 4.416 30 40 IIEB CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1 9494372 NWTGNPHBZBJQCX-MEDUHNTESA-N 426.498 4.133 30 40 IIEB N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9534485 APDFHPOFIKKJDV-UHFFFAOYSA-N 431.517 4.262 30 40 IIEB CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 9975616 UYEGUZSNXARQAY-COPMAWBXSA-N 427.526 4.074 30 40 IIEB CC[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 12418427 XCSXWRSUXAHIPO-PEKVBPLLSA-N 439.493 4.380 30 40 IIEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2)c1 13055973 NXGNVFPQKHLRRX-UHFFFAOYSA-N 445.500 4.085 30 40 IIEB N#CCCn1cc(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc21 96923350 GUJMYLAHKABXAG-UHFFFAOYSA-N 443.576 4.165 30 40 IIEB O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069893 JQTKQDOGNHXBPQ-BCTIHFFESA-N 442.309 4.050 30 40 IIEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223502843 CFRFFGWHISXHNW-VWLOTQADSA-N 432.495 4.277 30 40 IIEB C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(Br)cc1 224739713 VJMKUEHYIMOKSE-UHFFFAOYSA-N 438.343 4.316 30 40 IIEB COc1cc(/C=N\c2ccccc2Cl)cc(I)c1OCC(=O)O 408904617 MGFTZHMGYYHVLL-UWVJOHFNSA-N 445.640 4.167 30 40 IIEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 409408281 XGZOSYILHBCZPT-UHFFFAOYSA-N 444.447 4.261 30 40 IIEB C#CCn1cc(/C=C2\NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 2395617 LXPXPTACPBNWTD-UNOMPAQXSA-N 434.293 4.130 30 40 IIEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 2617178 YLCNPAQIQJJAJG-UHFFFAOYSA-N 439.777 4.006 30 40 IIEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)cc(OC)c1OC 8823674 RJBFDKKIOKULIX-NDENLUEZSA-N 439.508 4.410 30 40 IIEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9069995 IYILGSADTUQRPW-MRJHHRETSA-N 442.943 4.111 30 40 IIEB Cc1ccc2nc([C@H](C#N)/C(=N/S(=O)(=O)c3cccs3)c3ccccc3)nc(O)c2c1 9090634 CVLMPJQFIRZQSV-DYLSKWRDSA-N 448.529 4.191 30 40 IIEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccc(F)c(Cl)c2)c1=O 9440485 LVANLRMDAJZQHI-UHFFFAOYSA-N 447.647 4.201 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cccnc2)C1 19015926 PELVCTZGLBPBSQ-HHHXNRCGSA-N 443.522 4.265 30 40 IIEB CCOC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)c1 38654442 QYPJPFJDIBJIFB-UHFFFAOYSA-N 428.492 4.138 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 224473494 SIXYWLRKUDDFAG-UHFFFAOYSA-N 432.545 4.266 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)c1 408702825 SZPGNFIHUPXOLX-FQEVSTJZSA-N 445.537 4.159 30 40 IIEB CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)C(=O)N1CC 408912545 NQVMXIYKFHRFLP-WBCKRXDOSA-N 427.482 4.495 30 40 IIEB O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1 409345637 IMAXCIWQYCVXFB-DNTJNYDQSA-N 439.331 4.361 30 40 IIEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C)cc2)cc1OC 1413344 BJPWUVKKDKIGFO-HSZRJFAPSA-N 447.487 4.426 30 40 IIEB COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)cc(Br)c1O 9762878 RUDVTDDONQVCIF-UWVJOHFNSA-N 439.722 4.246 30 40 IIEB N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9783313 YUIGUOAWESCVDV-UHFFFAOYSA-N 433.493 4.155 30 40 IIEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc4c(c3)OCCO4)c(C)c12 13627436 UQRMQRBHGSQBMT-UHFFFAOYSA-N 435.476 4.317 30 40 IIEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(NCc2ccc(C)cc2)c1=O 28538443 LCMITVLGKWNXGL-UHFFFAOYSA-N 438.553 4.054 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl 32634723 YUSMIIOTSHDMMQ-OZBMMWBBSA-N 435.398 4.031 30 40 IIEB CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)CCc1ccc2c(c1)OCCO2 102854405 UFCZEHSZPMSJIE-OQTLSSFXSA-N 426.538 4.441 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 102861651 VFHCYRUDRAKNLY-ZHHPLPSFSA-N 436.552 4.239 30 40 IIEB COc1cccc(Oc2ccc(/N=C/c3ccc(OCC(=O)N4CCOCC4)cc3)cc2)c1 409246380 HLXDRRCGENWTOH-OVVQPSECSA-N 446.503 4.476 30 40 IIEB COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O 1531180289 UDYOYUCZGBAZOF-JJFYIABZSA-N 430.302 4.053 30 40 IIEB C=CCNC(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 3363376 MHUIZUAJXCJVJU-UHFFFAOYSA-N 425.282 4.123 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)OC(C)C)cc3)N=C2C)cc1OCC 8722488 DVBOLDLPAUFMDF-PXLXIMEGSA-N 446.503 4.469 30 40 IIEB CCCCCn1/c(=N/C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9210121 MEIKDUABFZORKH-BYNJWEBRSA-N 439.519 4.069 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)o2)n(Cc2ccc(F)cc2)c1C 9481122 VXOWATPWCRWTAO-UHFFFAOYSA-N 425.489 4.155 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN[C@@H]1CCCC[C@@H]1Cc1ccco1 12659949 GXZYBCLGOGIELF-IKMFLMAVSA-N 427.585 4.498 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19015707 HGVPXTYBFFOBKS-UFHPHHKVSA-N 443.591 4.392 30 40 IIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20635518 JYNKHYGWKWBODB-IBGZPJMESA-N 433.556 4.258 30 40 IIEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cc(C)n(C[C@@H](c3ccccc3)N(C)C)c2C)cc1 33377920 CKBZLYCBSLDIOK-QHCPKHFHSA-N 439.581 4.410 30 40 IIEB CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cccc(C)c2)C3=O)CC1 94993416 AKRYQGOFZKYQQQ-HMAPJEAMSA-N 435.520 4.400 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102701343 NTQDWPZDKBPFJI-MOBKVPTQSA-N 448.475 4.407 30 40 IIEB C=CCSc1ccccc1C(=O)N(C)Cc1nc(-c2ccc(OC)cc2OC)no1 219819765 LLJIEFPQSSJADT-UHFFFAOYSA-N 425.510 4.304 30 40 IIEB Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1ccccc1OC(F)F 509582237 GLNGWGRRSSYSPL-UHFFFAOYSA-N 431.420 4.456 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(Br)cc1 2487253 USJYASSBLOBEMQ-GDBMZVCRSA-N 435.343 4.217 30 40 IIEB COc1ccccc1N1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 3176732 NYQLMPBKETTWFL-UHFFFAOYSA-N 442.338 4.298 30 40 IIEB C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCC3 3562693 MTGYUYPBBYJTSE-UHFFFAOYSA-N 437.590 4.204 30 40 IIEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8662343 JZYDIGFMOMRZRH-LYAKXMMSSA-N 447.531 4.330 30 40 IIEB COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1 9484426 CQCPWXHYTMYGIS-OAQYLSRUSA-N 445.519 4.383 30 40 IIEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(=O)OC)cc1 13423936 RNRJOGDYIUDPEA-OAFDPHIXSA-N 439.537 4.070 30 40 IIEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O 33436830 BVTPMLYMYPYNGW-BOPFTXTBSA-N 428.491 4.443 30 40 IIEB COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(Cl)cc3)nc2C#N)CC1 36628662 IUAOGQDUTQEYLT-DHZHZOJOSA-N 448.910 4.341 30 40 IIEB COc1ccc([C@@H]2[C@H](/C(O)=N/c3nc(CC(C)C)n[nH]3)c3ccccc3C(=O)N2C)cc1 95475746 XQJQLCZXTAINID-NHCUHLMSSA-N 433.512 4.211 30 40 IIEB C=CCOc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1 224075213 OFLHMXUAYJWEHT-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB C[C@@H]1Cc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2N1S(=O)(=O)c1ccccc1 226090636 CMLYTQPDXLOXQB-QGZVFWFLSA-N 431.517 4.145 30 40 IIEB COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1Br 408719169 IXLHFORMVMINQV-UFFVCSGVSA-N 432.343 4.299 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(CC)s2)C1=O 409053117 KSSJDXLUMGQCHN-ATVHPVEESA-N 427.547 4.480 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC(C)C 409284437 SXLZALNOKBMALA-UHFFFAOYSA-N 445.273 4.045 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc2c(c1)OCCO2 1531346966 FWDVQVXCNNLVHZ-ZXCVBSDHSA-N 442.313 4.326 30 40 IIEB Cc1cc(Cl)c(S(=O)(=O)NNC2=CC(=O)C[C@H](c3ccccc3)C2)c(Cl)c1 849600 RZNLOJWINVOXJD-CQSZACIVSA-N 425.337 4.115 30 40 IIEB CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCC)c(OC)c1)C1=C(CCCC1=O)N2 6143647 LPRMSKACQFWFCI-SFHVURJKSA-N 441.553 4.244 30 40 IIEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1ccc(Cl)cc1 8711620 WOOQKOODHIVYLQ-AXGZSLOOSA-N 443.956 4.479 30 40 IIEB CCN(CC)c1ccc(O)c(/C=N/N2C(=O)/C(=C/c3ccco3)N=C2c2ccccc2)c1 8856636 VGYYSZPZSXGFFC-NMVQVFOTSA-N 428.492 4.495 30 40 IIEB Cc1cc(SCC(=O)Nc2ccc3c(c2)OCCO3)n2c(nc3ccccc32)c1C#N 9520272 DXZGQCNPKAESMR-UHFFFAOYSA-N 430.489 4.170 30 40 IIEB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)c1 9683213 GWAYXMIYAXBUIQ-UHFFFAOYSA-N 435.867 4.490 30 40 IIEB CN(C)C(=O)c1ccc(Nc2ccc(C(=O)Nc3cccc(C#N)c3)cc2[N+](=O)[O-])cc1 9764381 NERXPRLMVFORGY-UHFFFAOYSA-N 429.436 4.164 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N\c1ccccc1 17888716 YVTMKYJETDMEKV-LPCFMYKTSA-N 429.501 4.270 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)N(C(C)C)C(C)C)nnc1[C@@H]1COc2ccccc2O1 21603091 CYIHPQXBYLHWLY-APWZRJJASA-N 430.574 4.103 30 40 IIEB CC/C(=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1 33717541 QEGQIDJYQXOBHM-HEHNFIMWSA-N 436.921 4.259 30 40 IIEB C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1 41078460 MJNQZKIMSBAIGD-NUPZHTTHSA-N 429.476 4.323 30 40 IIEB COc1ccc(C/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 103540262 AJUKWGLDKAGJGJ-BHGWPJFGSA-N 432.427 4.422 30 40 IIEB C=CCc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(OCC)c1OCc1ccccc1C#N 409005844 GQSTVCMCZPAUAS-BKUYFWCQSA-N 447.560 4.342 30 40 IIEB C#CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409099948 RZOYSXPVKWAYHW-MHWRWJLKSA-N 431.673 4.212 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3 3516216 BAJFQMBUXBFNLW-CYBMUJFWSA-N 441.578 4.261 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccccn2)c1 9670866 ZOIPHFBDYNDQHN-UHFFFAOYSA-N 442.924 4.473 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1[C@H]1COc2ccccc2O1 9793441 IVHINPWCMDVGEF-OAQYLSRUSA-N 448.548 4.196 30 40 IIEB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)CC1 12140061 OWMCYUXMYMCJOO-UHFFFAOYSA-N 443.594 4.171 30 40 IIEB C=CCN1C(=O)/C(=C/c2c(N(CCC)CCC)nc3c(C)cccn3c2=O)SC1=S 13806824 IOGFQYAULUGXNX-VKAVYKQESA-N 442.610 4.017 30 40 IIEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc([N+](=O)[O-])c1O 18197497 GRAUCXQLIKGAGE-HXUWFJFHSA-N 438.436 4.238 30 40 IIEB CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 20464223 YYSRLTVPJNDHLT-VXKWHMMOSA-N 438.491 4.328 30 40 IIEB biogenic,in-vitro CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 218225736 RZZDXXQMEMTDTL-SLFFLAALSA-N 434.355 4.244 30 40 IIEB C=CCN(c1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1)S(=O)(=O)c1ccccc1 224377330 VDQWGRHZXJNTRJ-UHFFFAOYSA-N 449.532 4.279 30 40 IIEB CCCCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2F)ccc1Cl 409209288 FFIVZHDCSVMRAG-UHFFFAOYSA-N 432.835 4.103 30 40 IIEB Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1Cc1ccccc1 2625576 BEPHRLFPFYPEAU-CQSZACIVSA-N 437.594 4.424 30 40 IIEB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12 9587157 OKXQLRLYQIHRKR-OUKQBFOZSA-N 440.459 4.302 30 40 IIEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 14091819 BTZYTQVXEXYBDO-UHFFFAOYSA-N 428.945 4.448 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC 19629819 XBEFAEHXEPAAHX-PEBXRYMYSA-N 439.533 4.300 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)ccc2O1 102483233 GJDDXZCCCHVVJH-SJKYFALESA-N 433.435 4.364 30 40 IIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102543359 FWDHCXCPBMDSBE-HOGKFDNTSA-N 433.460 4.314 30 40 IIEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 102741751 QDSIHAICLZQAKD-WOOAAIBNSA-N 440.908 4.427 30 40 IIEB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 224423698 AVTZYVOCZCIADB-UHFFFAOYSA-N 433.533 4.134 30 40 IIEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1 1409390 RDYXDOPNWRCAOU-SXGWCWSVSA-N 449.326 4.454 30 40 IIEB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1 2625298 MCFLXIKBGJKFOG-UHFFFAOYSA-N 445.907 4.312 30 40 IIEB CN(CCC#N)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 3278352 LIEXGCDORGOWAC-UHFFFAOYSA-N 433.533 4.064 30 40 IIEB C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCCCC3 3483405 KZFGRLWWZNCSKP-JOCHJYFZSA-N 444.626 4.059 30 40 IIEB COc1ccc2c(CCN/C(=N\C(=O)c3cccs3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758454 DXFMRQSDPUJHMW-UHFFFAOYSA-N 448.552 4.085 30 40 IIEB COc1ccc(N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1 9873977 ZNYVOVPQMAOHMW-UHFFFAOYSA-N 438.597 4.048 30 40 IIEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1 12888722 MOFJDDZXISXVHP-UHFFFAOYSA-N 445.544 4.265 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 13132637 RFOIDJZODOFUNK-GSDHBNRESA-N 436.552 4.160 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)cc1F 13690007 JEPUSEOJFIXGIW-GOSISDBHSA-N 439.468 4.247 30 40 IIEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OCC)cc3)S2)cc1 17952314 MQKXUDFNNOAKLD-ZPKJPUMHSA-N 441.553 4.464 30 40 IIEB CCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C#N)c4)nccn3n2)cc1 67290530 MFBFHRKLZPZCGZ-UHFFFAOYSA-N 429.505 4.397 30 40 IIEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 104528421 AFGPYKCLQZWDNI-PFJLZUMASA-N 436.895 4.069 30 40 IIEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@]32C1 118936537 RSUAVPFYNLFGOC-IYNRYGRNSA-N 432.557 4.140 30 40 IIEB C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21 409228982 IAYPXZKUQUJNGU-RGVLZGJSSA-N 433.464 4.089 30 40 IIEB COc1ccc(/C=N/N2C(=O)c3ccccc3N[C@]2(C)c2cccc([N+](=O)[O-])c2)cc1OC 3663789 CXGSSQLNYZTHGZ-SFFGGSCWSA-N 446.463 4.387 30 40 IIEB COc1ccc(C(=O)/C=C2\Nc3cccnc3N\C2=C/C(=O)c2ccc(OC)cc2)cc1 5597170 NRKQPLQZQGFDGM-HHQODBOJSA-N 427.460 4.470 30 40 IIEB COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3Oc3ccccc3)c2)c1 9440754 SMPAFOCLLAKRFM-UHFFFAOYSA-N 438.439 4.447 30 40 IIEB CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccccc1C(F)(F)F 12532537 HFQIXTITVUDOOY-LKKISMPXSA-N 446.454 4.369 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Cl)c2)cc1OC 18200882 MPOSXROIAVQGNF-QRQCRPRQSA-N 436.899 4.364 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC[C@H]2CCCO2)c1 21729533 RWAYNOBROJGEPI-QGZVFWFLSA-N 435.929 4.057 30 40 IIEB CCOc1cc(C(=O)OC)cc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1OCC 44843654 RCRIHMNMPYHMRO-ZHACJKMWSA-N 429.469 4.096 30 40 IIEB COC(=O)c1ccc(/N=C(/SCC(=O)c2ccc(Br)cc2)N(C)C)cc1 102631636 IUZKNJDHOARUTK-XUTLUUPISA-N 435.343 4.401 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 102882613 DPXGBPLUVPJBBI-ZHHPLPSFSA-N 436.552 4.076 30 40 IIEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(I)o1 408761801 BPHOFKXPUUWYOS-XFFZJAGNSA-N 430.654 4.429 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1-c1ccccc1F 2624652 QOSSGGWNDNUVBE-UHFFFAOYSA-N 431.424 4.048 30 40 IIEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2F)s1 9540894 LBEXCFGVJXJLGI-OAHLLOKOSA-N 445.497 4.474 30 40 IIEB CCc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 13388804 AZEBZSIQSZUFCW-YPKPFQOOSA-N 442.566 4.272 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 19015633 FSDMEUAKLBORKC-QHCPKHFHSA-N 443.522 4.217 30 40 IIEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1 20229683 JWMRQMJWTJHGIB-NRFANRHFSA-N 442.943 4.269 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1 20436794 BRJCEJFIBFNOHP-HSZRJFAPSA-N 436.552 4.394 30 40 IIEB CCCCCCCCn1c(N/N=C(\CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 100527605 HJCNIKZCUVARIC-ZXVVBBHZSA-N 438.576 4.400 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1cccc(F)c1 100951249 WQQNGHFHSGICFJ-KRWDZBQOSA-N 429.517 4.218 30 40 IIEB CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220694428 AQYGFOUTFUYOTR-GOSISDBHSA-N 440.352 4.243 30 40 IIEB Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(Br)cc2Cl)C1=O 408537141 UQZPPWCMXIHIOI-LBPRGKRZSA-N 434.677 4.012 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl 408787348 YGFFVBXMJWOHRE-CXUHLZMHSA-N 443.286 4.289 30 40 IIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(Cl)cc1 408898518 MAFBNEMDOQAGDK-FOKLQQMPSA-N 426.816 4.317 30 40 IIEB CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OS(=O)(=O)c1ccc(C)cc1 409059200 VGZZERZRYOVGPX-CIAFOILYSA-N 431.539 4.372 30 40 IIEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1 409328449 VOUWMJFOUGMARC-SFHVURJKSA-N 449.580 4.303 30 40 IIEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409346472 OITRPCNUEZZONS-UHFFFAOYSA-N 443.532 4.204 30 40 IIEB CSc1cc(Cl)c(C)cc1S(=O)(=O)/N=C(\O)NNc1ccc(F)c(Cl)c1 1857848 UDAORYZVAIOEBK-UHFFFAOYSA-N 438.333 4.382 30 40 IIEB Cc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 2408364 NVMNCFVUMOROON-ZMOGYAJESA-N 447.545 4.252 30 40 IIEB COC(=O)c1ccc(COc2ccccc2/C=N/n2cnc3sc(C)c(C)c3c2=O)cc1 2650617 OKBMVKRHUQQISW-RPPGKUMJSA-N 447.516 4.323 30 40 IIEB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nc2ccccc2c1=O 3232779 LHTGSTIRZNVPQL-UHFFFAOYSA-N 426.501 4.297 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 9243829 QVQMMMYKJOTNCT-QHCPKHFHSA-N 436.552 4.396 30 40 IIEB Cc1cc(C)nc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)n1 14013659 CIHJMPQYSCXJPD-VULFUBBASA-N 436.475 4.499 30 40 IIEB NC(=O)COc1cccc(/C=C2\SC(O)=N\C2=N/c2cccc(Br)c2)c1 71286017 WMYJCVSSALELGL-NVNXTCNLSA-N 432.299 4.045 30 40 IIEB CC/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1CC 100221518 YAPACYNPGAZLHU-PGBYLALNSA-N 440.521 4.285 30 40 IIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 102170064 GYFHQHTZZPLBBT-ZHHPLPSFSA-N 436.552 4.095 30 40 IIEB N#Cc1c(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)sc2c1CCc1ccccc1-2 103719432 VMSVFHVRDQRICH-IBGZPJMESA-N 431.542 4.392 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 104137015 UIGBQDZLNSKGRK-JBCNATCCSA-N 448.406 4.369 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 169683750 KBOUVPHBLTYJCY-MFDJLXAWSA-N 425.828 4.039 30 40 IIEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OC 408595157 KTOHRQLOMCAEKK-SRZZPIQSSA-N 436.249 4.121 30 40 IIEB CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 408709704 FSPGOYLKUQOESV-UHFFFAOYSA-N 437.584 4.464 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(OC)c3OC)S2)cc1 408964531 HOVRCLXBXAYKCT-CXUHLZMHSA-N 449.326 4.367 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCC(C)C)cc1 2463658 LXVAJEIPGXPGQW-OAQYLSRUSA-N 428.554 4.491 30 40 IIEB Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1Cc1ccccc1 2625575 BEPHRLFPFYPEAU-AWEZNQCLSA-N 437.594 4.424 30 40 IIEB C=CCSc1c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1 4265475 SRWXMPHNDYICSQ-PXLXIMEGSA-N 426.567 4.080 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OCC)c(C)c3)ccc21 9167123 INRNBNXPIHCVAA-UHFFFAOYSA-N 444.553 4.132 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)sc2c1CCC2 9712316 RJQBNCMNOWLNLQ-UHFFFAOYSA-N 427.580 4.494 30 40 IIEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)c3ccc(OCC(=O)N(C)C)cc3)c2C)cc1 12807661 HWLAEEDXVPIUQN-CCEZHUSRSA-N 431.536 4.220 30 40 IIEB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(C#N)cc1)c1ccccc1Cl 13013022 RYBFBSLAXZXKFN-UHFFFAOYSA-N 440.908 4.394 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1 20150059 FIQWSNLXYDPBNO-IBGZPJMESA-N 427.570 4.070 30 40 IIEB Cc1sc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)c(C#N)c1C 32124711 DSXBNQVKAXVFFM-UHFFFAOYSA-N 433.489 4.284 30 40 IIEB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc(C#N)c3)cc2)c1C(F)(F)F 32658988 LPAOTJQHVSMBGF-UHFFFAOYSA-N 428.370 4.192 30 40 IIEB C=CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)[C@@H]1CCc2ccccc21 40089732 WYJMOSMIXVFWPM-OAQYLSRUSA-N 444.622 4.167 30 40 IIEB CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102536612 GHDZJVNCYHKIMA-MOBKVPTQSA-N 447.922 4.423 30 40 IIEB C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)C(=O)NC1=S 260567271 KDPVBVFPPDZUHX-BKAYVGFPSA-N 425.598 4.308 30 40 IIEB CC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408719185 LDSVYELFKLMNRY-GOSISDBHSA-N 431.857 4.357 30 40 IIEB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C#N)cc1 649526 CGTQBYXAXNRKLI-UHFFFAOYSA-N 435.505 4.413 30 40 IIEB C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2scc(-c3ccco3)c2c1=O 2628879 YNZDBNJHJNKBFF-UHFFFAOYSA-N 429.567 4.255 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nnc1-c1ccncc1 3392069 DBTWPYQAGSPNJF-MRXNPFEDSA-N 425.558 4.127 30 40 IIEB COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N1C 13425274 LLFGZCOZCZQZLU-BWORXHKJSA-N 448.342 4.048 30 40 IIEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccco3)[C@@H]2c2ccccc2)nc1C 16741876 DZMOOZZXYCKMSJ-VYENPZKTSA-N 434.473 4.430 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 24080545 JHMGWDFHFCGNCH-HSZRJFAPSA-N 436.552 4.232 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 102800026 RQBOVACZNPLTRV-GHNGSUTGSA-N 436.291 4.070 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102881671 JHLASRWUMFIZFY-ZHHPLPSFSA-N 444.487 4.111 30 40 IIEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 107696430 XPQZCFUPIAWRKV-ZVHZXABRSA-N 442.541 4.119 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(C)cc1 260565323 LSZNIFISSCEKBS-FQEVSTJZSA-N 426.582 4.244 30 40 IIEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(I)cc2)C1=O 409167360 JIDUCWFJXLGGLM-CXUHLZMHSA-N 446.269 4.399 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 8894852 VYONXFZKNKEBHI-JOCHJYFZSA-N 446.459 4.339 30 40 IIEB O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9272981 WNFAKGISLOPBLZ-FQEVSTJZSA-N 445.387 4.286 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1 20192832 MVGSLSYIYWCWQZ-OAQYLSRUSA-N 440.927 4.045 30 40 IIEB COCc1cc(C)nc(N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c1C#N 33154824 CVKCIJPVEBJPAX-MXAYSNPKSA-N 431.452 4.341 30 40 IIEB C=C(C)C1(n2[nH]c(=O)n(C)c2=O)[C@H]2CC[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 45071206 XXFDDXPSOUXBLK-PBFLXZGTSA-N 435.138 4.435 30 40 IIEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccccc1O)c1ccc([N+](=O)[O-])cc1 59959499 LNNIVMVKERMDRL-MQHZAWOVSA-N 430.464 4.068 30 40 IIEB N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 225996602 ZLPWDFMWBYNJLJ-UHFFFAOYSA-N 445.544 4.071 30 40 IIEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccccc1C(F)(F)F 408536571 SDGRLHWDUPWXIL-GFCCVEGCSA-N 443.303 4.326 30 40 IIEB C#CCOc1ccccc1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408632815 TVNKQPMYYYGJJY-WQRHYEAKSA-N 441.896 4.364 30 40 IIEB N#Cc1c(NC(=O)Cn2nc(COc3ccccc3)oc2=S)sc2c1CCCC2 409168658 NWOPTHFMRVKZKN-UHFFFAOYSA-N 426.523 4.235 30 40 IIEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OC 409291960 FACCBMXBZIZUHI-UHFFFAOYSA-N 430.302 4.011 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1 409309298 FFFAXUMMSHBRPF-UHFFFAOYSA-N 442.313 4.309 30 40 IIEB C=CCn1c(SCc2noc(-c3ccc(OC)cc3)n2)nnc1-c1ccccc1OC 12876140 RVRAPZPRXKCKMY-UHFFFAOYSA-N 435.509 4.491 30 40 IIEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1 13810482 QUYTVBSVFLQOHU-SVFBPWRDSA-N 427.552 4.078 30 40 IIEB COc1cc(/C=C2\CC/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)ccc1OC(C)=O 13915530 QTHALVPQKODNCP-AYKLPDECSA-N 436.460 4.384 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccccc2F)cc1OC 18196947 DSGFQBBWFVTEDI-RBZFPXEDSA-N 435.455 4.230 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 20059141 FAFUYSQBPAULSL-BSEYFRJRSA-N 447.535 4.260 30 40 IIEB COc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccc(OC)cc4)c3c2N)cc1 20130962 CXUJXHVGTOHMIY-UHFFFAOYSA-N 430.489 4.248 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccc3ncccc3c2)n(Cc2ccccc2)c1C 72274824 YRXBYKBJUZMHFF-UHFFFAOYSA-N 438.487 4.369 30 40 IIEB COC(=O)c1ccc(/C=C2/S/C(=N\c3ccccc3F)N(C[C@H]3CCCO3)C2=O)cc1 95950940 QLWPIYVCLMDQTB-OUMVSXHHSA-N 440.496 4.395 30 40 IIEB CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O 97954378 BAANBUIKVXIEKS-QGZVFWFLSA-N 437.588 4.272 30 40 IIEB O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccccc2)C(Cl)(Cl)C1(Cl)Cl 101418564 GLEZWAWLNZNGTR-BKUYFWCQSA-N 437.131 4.409 30 40 IIEB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S1 408809478 OCHCIOTXOLZFRT-UHFFFAOYSA-N 430.893 4.023 30 40 IIEB Cc1ccc(C(=O)OCC(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] 3332891 QAVKOMKWDJHLDD-UHFFFAOYSA-N 435.358 4.026 30 40 IIEB CCOC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)c2ccccc21 8445244 CKFJXONSBMZVSE-UDWIEESQSA-N 435.505 4.105 30 40 IIEB COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3ccc(Nc4ccccc4)cc3)C2=O)cc1 9265188 ZOIFYYFIAVBVBQ-JAMLUQCHSA-N 428.448 4.040 30 40 IIEB COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3cc(C(F)(F)F)ccc3Cl)c2)c1 9440751 BUZRZLMQVHVYOM-UHFFFAOYSA-N 448.784 4.327 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccco1 20232556 JNALMXXADPLPTM-HXUWFJFHSA-N 446.931 4.252 30 40 IIEB C[C@H](NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1 28215639 PCNOBOUVRATYCB-LEBHPONQSA-N 432.549 4.263 30 40 IIEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccccc1 102945014 NZVGPANTLQKGRD-NMWGTECJSA-N 439.256 4.334 30 40 IIEB Oc1nc2cc(Cl)ccc2nc1/C(=N/Nc1ccccc1)[C@H](O)c1ccc2c(c1)OCO2 104296436 AMOFYCBJKJUYIT-RMTSEHLMSA-N 448.866 4.267 30 40 IIEB C=CCOc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br 409248463 KMZIFWBVJZRLIE-LDADJPATSA-N 427.298 4.415 30 40 IIEB C#CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409286293 YHSPWKBARVBCBH-UHFFFAOYSA-N 430.689 4.015 30 40 IIEB Cc1c(C#N)nn(-c2cccnc2)c1NC(=O)[C@@H](C)Cc1ccc(OC(F)(F)F)cc1 1129156753 RVJCDQQPCSWQIG-ZDUSSCGKSA-N 429.402 4.163 30 40 IIEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCc1ccccc1 2195521 UTQVWWJJPWKYEK-JFLMPSFJSA-N 434.459 4.012 30 40 IIEB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 2621687 LCVRDDZLVHABQW-UHFFFAOYSA-N 425.897 4.289 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1 3457667 QPJCHKZFVJTMSB-CYBMUJFWSA-N 441.944 4.003 30 40 IIEB Cc1c(/N=N\c2ccc(-c3nc4ccccc4s3)cc2)c(O)n(CCO)c(=O)c1C#N 8437866 LQNPTFRJCYWNTE-QPLCGJKRSA-N 431.477 4.418 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 8838045 ZDNCDMXSWMMSRR-QHCPKHFHSA-N 434.536 4.090 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 9350516 OFMKNMVUUWAMLJ-QFIPXVFZSA-N 429.476 4.044 30 40 IIEB Cc1ccc(Sc2ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc2[N+](=O)[O-])cc1 9670760 VYARHJBASUFBNE-JOCHJYFZSA-N 441.509 4.266 30 40 IIEB COc1ccc(CN(C(=O)CO/N=C(/C)c2cccs2)c2ccccc2C(=O)O)cc1 16136680 WYZSMGZYOBWIHY-JLPGSUDCSA-N 438.505 4.429 30 40 IIEB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(CC#N)cc3)c2)CC1 20062668 LSNWNNHZZJSYBW-UHFFFAOYSA-N 431.945 4.079 30 40 IIEB CN1/C(=C\C(=O)Cn2cnc3sc4c(c3c2=O)CCSC4)C(C)(C)c2ccccc21 32850518 NYHOORSMANVEIE-GRSHGNNSSA-N 437.590 4.128 30 40 IIEB CCOC(=O)c1sc(N/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)c(C#N)c1C 101141687 UXHVGMQCRQBXJS-MHWRWJLKSA-N 428.901 4.477 30 40 IIEB COC(=O)[C@H](C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409289857 ILGFOWPVQNAAMO-KRWDZBQOSA-N 433.508 4.267 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)c(OC)c1 654784 YGNOJRMKOAFKAX-GOSISDBHSA-N 425.868 4.099 30 40 IIEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 849348 VAWOQUKJBTZTGF-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1 9252886 JPBLKDWZLDAXBY-OAQYLSRUSA-N 442.475 4.196 30 40 IIEB CCCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1 12573829 MEGXMMZKFHFBDL-CJLVFECKSA-N 448.545 4.250 30 40 IIEB COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(OCC(=O)O)cc2)cc1 13120540 ILGKLUQMYOATNU-NTCAYCPXSA-N 446.455 4.412 30 40 IIEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(Br)cc1 17242289 YCRUCIYJGNZJFZ-BWORXHKJSA-N 432.343 4.429 30 40 IIEB Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)csc2c1=O 23126905 UBURHPLWJMIAMQ-UHFFFAOYSA-N 432.530 4.264 30 40 IIEB C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 26964647 SVDKQNUVRGLZHB-YDZHTSKRSA-N 440.370 4.286 30 40 IIEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 36089884 HNUJTWPZGMGSAT-NMSSZPRHSA-N 426.494 4.416 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccco1 101069974 FHEKPGDURRNAAJ-GHNGSUTGSA-N 439.265 4.059 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1cccc(Oc2ccccc2)c1 102543250 LNBZYIPFHAYPGH-MOBKVPTQSA-N 433.460 4.448 30 40 IIEB CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409089575 NBOYHJBNQOKFMP-NVNXTCNLSA-N 426.277 4.386 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 1248759 ZHMSWFVKKJYJQB-JEBJBBSMSA-N 445.928 4.107 30 40 IIEB C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1 4860045 QUYTVBSVFLQOHU-SFHLNBCPSA-N 427.552 4.078 30 40 IIEB C[C@H](Sc1nnc(-c2cccnc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727914 SNIDTCHLXPEGFL-ZDUSSCGKSA-N 438.582 4.198 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O 11869819 NMVXFXGLSUFVBJ-FBHDLOMBSA-N 442.464 4.049 30 40 IIEB biogenic CCN1CCN(c2ccc(C(=O)/C=C/c3ccc(O)c(Br)c3)cc2F)CC1 12610407 MQEHOGFNZMJPKE-XVNBXDOJSA-N 433.321 4.332 30 40 IIEB N#Cc1ccccc1S(=O)(=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 13110072 OCPSALLFATXOGM-RMKNXTFCSA-N 432.501 4.238 30 40 IIEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 13881602 ZBGMRJIKGVTGBZ-NDENLUEZSA-N 433.464 4.089 30 40 IIEB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 19638504 FEZMOVFHKBVVPK-HXUWFJFHSA-N 443.540 4.268 30 40 IIEB CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 20227762 QPEFHWIJNUWSLE-FQEVSTJZSA-N 428.554 4.065 30 40 IIEB COc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O 20575774 YWNZLZJGKRVHOM-UNOMPAQXSA-N 444.509 4.382 30 40 IIEB CCCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)Cc1nnc(-c2ccco2)o1 24716437 OZMAHWWKMGFGGJ-AWEZNQCLSA-N 439.541 4.238 30 40 IIEB O=[N+]([O-])c1ccc(OCCOc2cccc(/C=N\NC(=S)Nc3ccccc3)c2)cc1 35409448 QQDMDMHWLABZBR-KQWNVCNZSA-N 436.493 4.373 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102803562 AMPRPJXXVSZOCH-MRJHHRETSA-N 434.448 4.017 30 40 IIEB O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1ccc(I)o1 408726370 SJMUPQUULYMOLW-XFFZJAGNSA-N 430.654 4.429 30 40 IIEB COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(OC)c1 408730601 RQEWHEHBJYDAIF-PCLIKHOPSA-N 436.533 4.201 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)S2)cc1 408767456 XUFYOVNFFSBDDQ-YBEGLDIGSA-N 449.326 4.367 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 408905722 CWZRJEIMGNCBSS-WBCKRXDOSA-N 425.466 4.314 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 409351385 ULOLGMWWXVRVIA-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 4411135 CLEXYFLHGFJONT-CCIQUKKUSA-N 425.613 4.181 30 40 IIEB in-vitro N=C1NC(=O)[C@@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)S1 8741891 IEUOSZRDGJNOIP-MRVPVSSYSA-N 449.373 4.064 30 40 IIEB N#Cc1c(O)nc(SCC(=O)Nc2ccccc2Br)nc1-c1ccccc1 9042038 QYWJHIYMGLOMHB-UHFFFAOYSA-N 441.310 4.214 30 40 IIEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1Cl 9139124 PPVJICCASBSGCU-FBCYGCLPSA-N 437.692 4.039 30 40 IIEB N#Cc1ccc(CN2CCCN(C(=O)CCC(=O)c3ccc4ccccc4c3)CC2)cc1 12918032 VMPYGDCVUWZJSZ-UHFFFAOYSA-N 425.532 4.409 30 40 IIEB COc1ccc(OC)c(CN2CCN(c3nc(Cl)c(C#N)c(Cl)c3Cl)CC2)c1 97029977 SBXWUTTXCAPQPA-UHFFFAOYSA-N 441.746 4.253 30 40 IIEB COc1cc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)cc(OC)c1OC 102947559 WQXSYKLWAIMYQK-XTCLZLMSSA-N 437.883 4.164 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)O)cc3)[C@H]2c2ccccc2)cc1 104106660 MRWYOYBBMJBIBA-MRJHHRETSA-N 429.428 4.020 30 40 IIEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)c2ccccc21 408813509 OEAMDRXPPKMJQB-BKUYFWCQSA-N 449.532 4.413 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409168426 RELHYUOKCCIWLB-YBFXNURJSA-N 438.892 4.469 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(CC)cc2)C1=O 409378613 QQQSKMWEXOXDHL-CJLVFECKSA-N 440.524 4.246 30 40 IIEB COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1ccccc1Cl 657611 VWHDNVUDRRRJCN-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB CCOC(=O)c1cnn(-c2nc(C)nc3sc(-c4ccccc4)cc23)c1/N=C/N(C)C 9438868 JPGMBCNLILOVCK-YDZHTSKRSA-N 434.525 4.251 30 40 IIEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)cc1 12792982 LZMUKRYVSRCWAG-UXBLZVDNSA-N 441.377 4.253 30 40 IIEB COC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 13786289 FAJZBHXSGOOZPL-UHFFFAOYSA-O 445.326 4.121 30 40 IIEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22257030 LEEXLUACUDWEQF-UHFFFAOYSA-N 427.526 4.246 30 40 IIEB NC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100237422 JPAVGZWMFGAFCC-VKHMYHEASA-N 443.150 4.070 30 40 IIEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2 100821587 TTYPMGGBVLMUOY-LJQANCHMSA-N 449.507 4.471 30 40 IIEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 225035586 MFRYDBOPHLAFKR-UHFFFAOYSA-N 431.695 4.392 30 40 IIEB Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)c(Cl)c3)C2=O)cc1 408530629 FKMRMTQUQCPGTI-CYBMUJFWSA-N 434.677 4.012 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 408614540 DLTCBBPDACINNA-UHFFFAOYSA-N 440.496 4.225 30 40 IIEB COCCn1c(C)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1C 409308798 YNPVWSCGONOMGN-UHFFFAOYSA-N 445.361 4.229 30 40 IIEB Cc1sc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n(C)c(=O)c2c1C 1802994 PTSPPSYNLYWLAS-UHFFFAOYSA-N 444.607 4.155 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)cc1 2784383 VXXPITOKIIXKOI-KSFYIVLOSA-N 439.533 4.005 30 40 IIEB COc1ccc(/N=C2\S[C@@H](C)C(=O)N2S(=O)(=O)c2ccc3ccccc3c2)cc1 3242571 LDJGHMMGSSACKU-MOHKDSSBSA-N 426.519 4.189 30 40 IIEB COc1cc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)cc(OC)c1OC 8917895 CNWWXDRMFDTRQE-NVMNQCDNSA-N 442.464 4.049 30 40 IIEB biogenic C[C@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)Nc1ccc(C#N)cc1 9348989 IGHXRJJBCFZIBH-HNNXBMFYSA-N 442.562 4.376 30 40 IIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccncc1 9425421 MTPKXKRFYQEHKO-LPYMAVHISA-N 445.888 4.280 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1 9969611 LNDJZEASPYRSAV-QFIPXVFZSA-N 431.444 4.329 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1F 13880234 OFHXOHLDFNFSAL-IPQBESIJSA-N 427.501 4.371 30 40 IIEB C[C@@H]1CN(Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@H](C)C/C1=N/O 14944630 VATANKJRNTVBNT-VEVZTAFNSA-N 435.553 4.260 30 40 IIEB CCOC(=O)[C@H]1C/C(=N\Nc2ccccc2)[C@@H](C(=O)OCC)C/C1=N/Nc1ccccc1 15218645 LUZLKCUFEJJPFR-YACPXZCTSA-N 436.512 4.075 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2F)NCCc2c[nH]c3ccc(F)cc23)n1 18063804 GWTGQESAGOHKST-UHFFFAOYSA-N 448.477 4.294 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1 19235519 YYNYGYVTPJEDAG-MUUNZHRXSA-N 439.559 4.434 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 20229220 UMBHDSMLWIKHQP-NRFANRHFSA-N 440.927 4.045 30 40 IIEB C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2c3ccccc3ccc21 100909971 GSHILXJRXHAIOU-IZHYLOQSSA-N 432.501 4.256 30 40 IIEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2cccc(C)c2)cc1 226031412 YDEHFVYVVLATJP-UHFFFAOYSA-N 433.533 4.005 30 40 IIEB C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1I 409016864 UAJANRJUYCUIEE-HGLKBHAMSA-N 441.290 4.138 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc2c(c1)OCO2 9290059 OFYWWACXKOHKAT-UHFFFAOYSA-N 428.901 4.244 30 40 IIEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 12411321 ATIKYYVGRUAJFJ-ZPKJPUMHSA-N 441.553 4.464 30 40 IIEB C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 14251420 CZFZAVZYTAVLEA-WBVHZDCISA-N 446.642 4.095 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O 19015658 LTJHVKSKLHEWAZ-VWLOTQADSA-N 439.559 4.007 30 40 IIEB C#CCOc1ccc(/C=C2\C(=O)N(c3cccc(F)c3)C(=O)N=C2O)cc1Br 32109648 PCLHWOHDKPKGHE-DHDCSXOGSA-N 443.228 4.107 30 40 IIEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccco3)c1)=C2 62001596 WCKFKFSGMDXSQJ-UHFFFAOYSA-N 432.476 4.261 30 40 IIEB biogenic CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)ccc1OCC#N 96193328 ZXCRQHVKGDQYCR-YBEGLDIGSA-N 439.855 4.145 30 40 IIEB C=CCc1cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(OC)c1O 100297265 RPYGUNHUAGVJIL-HOOOWYMWSA-N 438.505 4.150 30 40 IIEB COc1ccccc1/N=C1/S/C(=C/C(=O)O)C(=O)N1CCc1c[nH]c2ccc(C)cc12 101379810 WEWOKLZTPKMOQQ-RDQSSUSYSA-N 435.505 4.259 30 40 IIEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102374302 SXANMWUYHCPMFZ-AYWGPLOBSA-N 445.519 4.182 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 102707285 WSSXLWSBVLLSPW-MOBKVPTQSA-N 448.475 4.407 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1 102861439 XBEKZEYAKXPQJK-NMARHNTASA-N 448.563 4.164 30 40 IIEB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2C)cc1 224224035 RDJGXBAQBCYTOF-UHFFFAOYSA-N 449.532 4.147 30 40 IIEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 408728588 PFKIMJTUAGNPJM-UXJBYQTMSA-N 427.887 4.264 30 40 IIEB C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)NC1=S 408901806 CQMJJTMMMPVCTL-LDADJPATSA-N 435.936 4.156 30 40 IIEB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 409183787 URECMNATHSOAFF-ZQFKLAOWSA-N 443.886 4.098 30 40 IIEB N#Cc1cccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2575663 JCMKWCSZEZUIQG-IBGZPJMESA-N 426.472 4.483 30 40 IIEB COc1cc(OC)c(OC)cc1/C=N/c1cc(S(=O)(=O)c2ccccc2)ccc1OC 3233738 XCWCFALLWXDSNS-BUVRLJJBSA-N 441.505 4.304 30 40 IIEB C=CCn1c(SCC(=O)NC2CCCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 3610309 KVPDJTYZFVSSJL-AWEZNQCLSA-N 431.627 4.310 30 40 IIEB CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1[N+](=O)[O-] 16678157 ZLABZBXYWJEJNO-OAQYLSRUSA-N 448.475 4.133 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 20059070 RXOPAZWQRSKVHK-MYYSRTQBSA-N 447.535 4.260 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F 26532851 HYRDOPACZWXJMZ-NRFANRHFSA-N 447.422 4.216 30 40 IIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1 44858712 JLXBFOCWSURDIB-HSZRJFAPSA-N 428.492 4.474 30 40 IIEB CCCCCn1/c(=N\C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101147961 XWEMSZWOVBIVBD-FAJYDZGRSA-N 439.519 4.069 30 40 IIEB O=C(O)c1ccc(COc2c(Br)cc(Br)cc2/C=N/O)cc1 409076049 XAUWOCVSOGIOGY-CNHKJKLMSA-N 429.064 4.297 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409293030 GRGTVKNUPNTODT-UHFFFAOYSA-N 435.665 4.165 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 8857723 NDYLLOPXMOLRSU-QHCPKHFHSA-N 426.472 4.425 30 40 IIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 9253268 KPVJFFOHZBIFTG-HXUWFJFHSA-N 430.439 4.326 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1 9380108 IBBKXYUYBVMDRX-QFIPXVFZSA-N 439.508 4.017 30 40 IIEB COc1ccc2nc(SCC(=O)Nc3nc4ccc(OC)cc4s3)c(C#N)cc2c1 35289051 BRDFXAUJNKXYKC-UHFFFAOYSA-N 436.518 4.464 30 40 IIEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(OCC)cc3)S2)cc1 61899897 MQKXUDFNNOAKLD-XUKXGFMLSA-N 441.553 4.464 30 40 IIEB Cc1cccc(C)c1/N=C1/S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 96400535 RAZIBYSZXTXYJD-IPVOUAOMSA-N 438.509 4.334 30 40 IIEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102801249 DYLNADAKNRJIIG-UYTDBDHRSA-N 441.852 4.331 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102806251 LQSPIZNHMAEIMB-ZHHPLPSFSA-N 444.487 4.111 30 40 IIEB C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1 224371989 YBFSQAQVTNQMSH-UHFFFAOYSA-N 436.489 4.049 30 40 IIEB COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)O 409200026 FNCYZRUHSSCNOP-AWQFTUOYSA-N 439.249 4.131 30 40 IIEB COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I 409210051 JGIYHHKSOFDCQO-NGOKJDCPSA-N 444.338 4.389 30 40 IIEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1O 409306994 RMODJTWFNRVTCK-UHFFFAOYSA-N 444.329 4.443 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O 1531303354 DVEXFBJVYDPOOI-OHBSIKEHSA-N 445.273 4.169 30 40 IIEB COCCN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N\c1ccccc1 8400519 GAUYFYGCKDCHNO-WJCPARMISA-N 433.327 4.405 30 40 IIEB CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C 8951439 ZUTGPWPIPLEPLX-MNUWJXFPSA-N 432.974 4.452 30 40 IIEB NC1=C(c2nc3ccccc3s2)C(=O)CN1/N=C(/C(=O)c1ccccc1)c1ccccc1 9971179 YHYFISBKXAZGTR-XAYXJRQQSA-N 438.512 4.096 30 40 IIEB O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12984814 OGMRLCQAYSHNSR-YRNVUSSQSA-N 441.480 4.003 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1Cl 16733247 OFALQHOFICFBCU-HXUWFJFHSA-N 447.890 4.493 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCC=C)cc2)cc1 16734346 CWBZEMWPUXKXNJ-QHCPKHFHSA-N 449.503 4.041 30 40 IIEB Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12 59721002 PNHKAQYGMCBXIE-OPVMPGTRSA-N 437.916 4.346 30 40 IIEB COc1ccc([C@@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)cc1OC 101025174 CHYJMEHXBCCXCZ-OAHLLOKOSA-N 437.498 4.025 30 40 IIEB CC[C@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 102905931 ZJURKXGKJRGYNZ-IFMSOTMUSA-N 442.972 4.491 30 40 IIEB O=C(COc1ccccc1F)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21 102947583 KBKYXPMXUCMBHS-DAFNUICNSA-N 440.272 4.198 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1 253574506 SRNMEHJLNUDWHV-IGGCCQSFSA-N 425.282 4.240 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCC(=O)O 408910792 KXYHSAKIFRFLGA-PGBYLALNSA-N 440.521 4.481 30 40 IIEB Cc1ccc(S(=O)(=O)[C@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N(C)C23CCCCC3)cc1 8826421 MVRFNMIRNJIKGG-QHCPKHFHSA-N 439.537 4.335 30 40 IIEB COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C[C@@H](C)CC5)cc1OC 9045308 LKWGLMLFPGRHAR-VRVUXBDFSA-N 437.525 4.032 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 9167304 XWVWVPAIJCRNEK-UHFFFAOYSA-N 434.945 4.220 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2)cc1 9220102 ZZKDVGAPNJGLNF-KRWDZBQOSA-N 434.521 4.107 30 40 IIEB N#Cc1c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCC2 9289093 PUZXNAJYCOEYQY-UHFFFAOYSA-N 438.490 4.403 30 40 IIEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1[N+](=O)[O-] 33492965 NWUGSCICHDDBDI-FNORWQNLSA-N 436.380 4.361 30 40 IIEB CCOc1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1 100532581 VMRJYEXYLPRADO-LVWGJNHUSA-N 429.436 4.213 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)s1 102574961 CYWIMIWWWFYQMN-DPEHCCBOSA-N 427.482 4.025 30 40 IIEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(NCc3ccccc3)C(=O)c3ccccc32)cc1 103096009 DFNYWEYAPNEBAV-VYIQYICTSA-N 446.528 4.133 30 40 IIEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cc1 224176449 NDQLWFNMDFVDBI-UHFFFAOYSA-N 440.496 4.468 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCC2CCCCC2)S1(=O)=O 224573269 GDBREBPNVHPADV-UHFFFAOYSA-N 436.577 4.478 30 40 IIEB C=CCOc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1I 408588620 CAZKIMKQEWFGSZ-YBFXNURJSA-N 438.221 4.315 30 40 IIEB C#CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC 409081617 QMDYJOPLELEPCJ-WJDWOHSUSA-N 426.266 4.204 30 40 IIEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1 409350363 SQVNZHKCPOPTKI-UHFFFAOYSA-N 441.487 4.300 30 40 IIEB O=C1C[C@H](c2ccc(Cl)cc2)n2nc(/N=C(\O)COc3ccc(Cl)cc3)nc2N1 2400247 IDVHDWCMDUDJFE-OAHLLOKOSA-N 432.267 4.184 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C 2664607 VJIBWWCOKXSTNY-UHFFFAOYSA-N 442.471 4.131 30 40 IIEB CCN(CC)c1nc2[nH]c(C)nc3nc4c(c(c1C#N)c32)CC(=O)N4c1ccc(Cl)cc1 3307992 CGZYYWMJXKCNRX-UHFFFAOYSA-N 445.914 4.407 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9334400 CAVOWSBXGIFVHS-QHCPKHFHSA-N 444.487 4.267 30 40 IIEB C=CCN/C(S)=N/N=C\c1ccc(OCc2ccc(Br)cc2)c(OC)c1 12374174 GYHHNWAEPKFGMI-UUYOSTAYSA-N 434.359 4.432 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1 20190010 PHLVDHWYOLYRBC-HSZRJFAPSA-N 436.552 4.314 30 40 IIEB COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N1CCCC[C@H]1C 32986027 RTWNPTHFVLXNIW-CYBMUJFWSA-N 447.582 4.061 30 40 IIEB COc1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)ccc1OCC#N 408634846 VOKQJLYDVRLUGV-BOPFTXTBSA-N 442.884 4.254 30 40 IIEB CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(C)C)cc3)c(C#N)c2=O)cc1 409198135 XXZGBSDCRYLYSF-AUWJEWJLSA-N 429.476 4.495 30 40 IIEB Cc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c(C)c1 409370146 LWXLKTWIPZWQOH-QRVIBDJDSA-N 431.330 4.054 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccncc1 2384416 YBJASODLURSQQI-UHFFFAOYSA-N 430.331 4.019 30 40 IIEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCN1C(=O)c2ccccc2C1=O 16043471 XSQOBCYCENIMAX-IZHYLOQSSA-N 435.549 4.449 30 40 IIEB CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)n1 40040121 UCCOMCTUOYIXQR-INIZCTEOSA-N 438.553 4.240 30 40 IIEB C=CCN(C)Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1 72281968 WIDNIOHMDJLHHR-UHFFFAOYSA-N 444.373 4.086 30 40 IIEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 100505461 UNKJTUZXWYWENM-HXUWFJFHSA-N 428.485 4.248 30 40 IIEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)s1 102738741 CYYBGHNGGBZPCC-SELCWUDQSA-N 439.924 4.430 30 40 IIEB N#Cc1ccc([C@@H](Sc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)C(N)=O)cc1 609648456 KIXYVHFOBKLKOL-HXUWFJFHSA-N 446.919 4.229 30 40 IIEB CC(C)CNC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N 9420095 WFHKBYQGCUFVHM-UHFFFAOYSA-N 427.473 4.129 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2ccncc2)C1 19015896 WPTXKLPPPPSRLV-HHHXNRCGSA-N 426.564 4.271 30 40 IIEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2cc(C)ccc21 32070390 HBNPDQGRSXUQJM-XMMPIXPASA-N 439.500 4.048 30 40 IIEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504284 GAYWLPQRQFZFML-SBONIWPVSA-N 444.578 4.271 30 40 IIEB CC[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O 100972895 UBBIQVSXBNKGNT-QFPXGYFVSA-N 445.404 4.181 30 40 IIEB CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](O)[C@@H]1O 101686428 HVUMOYIDDBPOLL-HIGZBPRKSA-N 430.626 4.273 30 40 IIEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 138623358 QIWZBLACHHEIOT-OCCRYCDCSA-N 445.943 4.295 30 40 IIEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC 408772535 MPSVJWHECJIFBI-RCCKNPSSSA-N 446.503 4.353 30 40 IIEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 408930133 SKYYDQAHTOISRK-DOGHIQQUSA-N 427.482 4.104 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1 2057138 CGRVOJXJPKMGSW-VWLOTQADSA-N 447.531 4.423 30 40 IIEB C=CCNC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(C)cc1 3100835 SSUMFTRVNLDPDR-RCCKNPSSSA-N 431.448 4.236 30 40 IIEB C=CCn1c(C)cc(C(=O)CSc2nnc3n(CCC)c(=O)c4ccccc4n23)c1C 3375415 PDRVSKFQIIOXCH-UHFFFAOYSA-N 435.553 4.034 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1O 6195821 YHCAAJLICRLOSX-GOSISDBHSA-N 425.868 4.186 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)o2)n(Cc2ccccc2)c1C 12925200 GJZGBWYUMZPTHY-UHFFFAOYSA-N 433.493 4.399 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C)cc1 20132135 VOZFMWZQNZOQQC-HSZRJFAPSA-N 436.552 4.314 30 40 IIEB COc1ccc([C@@H]2C(C(=O)C(C)C)=C(O)C(=O)N2c2ccccc2OC)cc1OC(F)F 57878093 OPLXJAOQYHCYIO-LJQANCHMSA-N 447.434 4.430 30 40 IIEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(Cl)cc1 100193072 FWUPYCLTCPCNMK-NKWDDMGQSA-N 445.928 4.246 30 40 IIEB CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N/c1cccc(C(F)(F)F)c1 100570216 VYXFOPUVZOZUMW-LKGQYPBNSA-N 435.471 4.016 30 40 IIEB C/C=C/c1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(CCCCCCC)C2=O)c(OC)c1 100701192 FOUYHDCEJPKKRK-KUIUELNLSA-N 432.561 4.139 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 102691026 BPDHCILSFBQZTD-AYWGPLOBSA-N 437.536 4.406 30 40 IIEB CCc1cccc2c(C(=O)[C@@H](C#N)C(=O)CCn3cnc4sc(C)c(C)c4c3=O)c[nH]c12 102773983 SUTXFCVSLSMSID-KRWDZBQOSA-N 446.532 4.100 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 102884179 LGQXDVPOVHRLEG-RPUIFAKWSA-N 441.483 4.338 30 40 IIEB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1 226052337 KZBNBJCANOYTFW-LJQANCHMSA-N 447.560 4.363 30 40 IIEB CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C#N 408608491 WUFWJONAADYCSY-PKNBQFBNSA-N 448.435 4.350 30 40 IIEB COc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O 9419203 CIZOMZYOWAZETN-MTJSOVHGSA-N 426.421 4.218 30 40 IIEB C#CCOc1ccc(/C=C2/C(=O)N(c3nc(C)c(C(=O)OCC)s3)N=C2C)cc1Cl 16683055 MQFHSBQXENQVSU-XNTDXEJSSA-N 443.912 4.100 30 40 IIEB C=CCn1c(SCC(=O)NCC(F)(F)F)nc2sc(-c3ccccc3)cc2c1=O 20819348 WFCWBMQJMPEPOW-UHFFFAOYSA-N 439.484 4.082 30 40 IIEB N#Cc1cccc(NC(=O)c2ccc(N3CCO[C@H](c4ccc(F)cc4)C3)c([N+](=O)[O-])c2)c1 32829555 YVMXQKHNXCUARW-QHCPKHFHSA-N 446.438 4.436 30 40 IIEB CCOC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c1 38653686 XQPZOBIXSOWGBZ-UHFFFAOYSA-N 446.482 4.277 30 40 IIEB C=C1[C@H](OC(C)=O)[C@]23CC[C@H]4[C@@]5(C)CCC[C@]4(C=[N+](CCOC(C)=O)C5)[C@H]2C[C@H]1CC3 103917933 ZTNZVFHXOIOAST-XTJQBAHISA-N 428.593 4.137 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409327330 JDRIELFAIRANHN-GOSISDBHSA-N 449.580 4.303 30 40 IIEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(N4CCCC4=O)cc3)s2)cc1 2620803 YWELDZSNBKDYOH-UHFFFAOYSA-N 435.534 4.081 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8915088 XFZHWTBZPWTJIA-QHCPKHFHSA-N 445.519 4.259 30 40 IIEB CC(=O)C1=C(C)Oc2ncn3nc(COc4c(C)cccc4C)nc3c2[C@@H]1c1ccco1 8994091 JNJCPWJOKJLSRI-HXUWFJFHSA-N 430.464 4.300 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 9327526 DQSYPVAXHAEJKO-UHFFFAOYSA-N 433.537 4.189 30 40 IIEB COc1ccc(-c2nnc(SCC(=O)c3ccc(C#N)cc3)n2CC(C)C)cc1OC 9328208 YLXRNHIWFIDQQV-UHFFFAOYSA-N 436.537 4.465 30 40 IIEB C/C(=N\N=C1/N=C(O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1 10489276 WINCUZJWUOCWON-SDCZFJSOSA-N 439.497 4.392 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccc(C(F)(F)F)cc1 14622589 FCGFJTISPAWWLQ-UHFFFAOYSA-N 439.459 4.209 30 40 IIEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2ccncc2)C1 19015898 WPTXKLPPPPSRLV-MHZLTWQESA-N 426.564 4.271 30 40 IIEB CCCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1 22607025 LCFSIKUFNBSEHH-HXUWFJFHSA-N 434.540 4.114 30 40 IIEB COc1ccc(C(=O)C2=CN(c3ccccc3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984500 ANTVMPQLZYCYOT-UHFFFAOYSA-N 439.464 4.493 30 40 IIEB N#Cc1c(NC(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)sc2c1CCCCC2 84388137 IRHXAWUGKYAXPV-UHFFFAOYSA-N 428.457 4.434 30 40 IIEB CCOC(=O)Cn1cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)c2ccccc21 408950479 FICOMFMYYOTJJX-FYJGNVAPSA-N 449.532 4.495 30 40 IIEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409328448 VOUWMJFOUGMARC-GOSISDBHSA-N 449.580 4.303 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O 1531303352 DVEXFBJVYDPOOI-JYQBEENSSA-N 445.273 4.169 30 40 IIEB CCOC(=O)c1ccc2c(c1)[n+](CC(=O)Nc1ccc(SC(F)F)cc1)c(C)n2CC 3263096 JSSIIKVPTQNCBP-UHFFFAOYSA-O 448.515 4.387 30 40 IIEB Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccnc2)c(C)c1 3392143 FHCYBUHMGWGBKW-QHCPKHFHSA-N 434.569 4.093 30 40 IIEB C=CCN(C(=O)CCCN1C(=O)c2ccccc2C1=O)c1nc(-c2ccccc2)cs1 3558701 MJEZOMMTEHEONY-UHFFFAOYSA-N 431.517 4.406 30 40 IIEB O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/OS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 8781819 DDBBQFDJELHDPN-JXLCAQNNSA-N 437.405 4.061 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N(C)C23CCCCC3)cc1 8826422 MVRFNMIRNJIKGG-HSZRJFAPSA-N 439.537 4.335 30 40 IIEB COc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccccc3)c3ccccc32)cc1OC 8919055 XBAJRQXJFBPMRS-ZCUZSRHZSA-N 443.499 4.111 30 40 IIEB C=CCN1C(=O)[C@@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2cc(Br)ccc21 8920477 HXKNNYWTMAECMA-IEJUIEFYSA-N 438.321 4.398 30 40 IIEB CCn1c(SCC(=O)N(CCC#N)c2ccccc2F)nnc1-c1ccc(OC)cc1 9284583 YRJTULSKDBWFPT-UHFFFAOYSA-N 439.516 4.152 30 40 IIEB C#CCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 11131418 VHNFZKCZAHONJU-UHFFFAOYSA-N 445.569 4.015 30 40 IIEB CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)nc2C#N)cc1 12421053 OIOZHTUPVQGMCI-UHFFFAOYSA-N 440.525 4.386 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 15463518 GTACWFXYGZGMJW-UHFFFAOYSA-N 442.562 4.386 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3F)ccc2O1 102651365 UEDLFYMNXOQNKC-LNMXKIQISA-N 436.464 4.232 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102803559 AMPRPJXXVSZOCH-JBCNATCCSA-N 434.448 4.017 30 40 IIEB Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc21 251186402 XPYCEEPZVQZANY-JBRBKBHTSA-N 435.527 4.385 30 40 IIEB CC(C)COc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1 408598847 BVFYKYUQHCVXCD-PCLIKHOPSA-N 431.544 4.118 30 40 IIEB C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C(=O)N1C 408929778 OAXMYEJLFXXNFB-NWJIYFRJSA-N 429.929 4.198 30 40 IIEB O=C(O)c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 409094217 CCOFIKDNYVAETO-REZTVBANSA-N 446.038 4.208 30 40 IIEB C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O 14727607 FSQKKJIBNQATIX-LJQANCHMSA-N 438.476 4.271 30 40 IIEB biogenic,in-vitro C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O 19015314 CMWDKFGMLXSCGZ-NRFANRHFSA-N 431.561 4.139 30 40 IIEB Cc1cc(C)c2nc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c(C#N)cc2c1 35312780 DYTAAIZHDXUUHI-UHFFFAOYSA-N 428.945 4.157 30 40 IIEB COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)c1OC 54333098 PWFGOLRTTFSBDQ-JJFYIABZSA-N 444.487 4.376 30 40 IIEB biogenic CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 70692132 MGAZFFQYKGEHGK-GEDPIINZSA-N 446.584 4.386 30 40 IIEB biogenic C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313302 ZDRPBMQYPQSMAS-HOGKFDNTSA-N 430.460 4.483 30 40 IIEB COc1ccc(-c2n[nH]cc2[C@@H]2C/C(=C3/C(=O)C=C(C)OC3=O)Nc3ccccc3N2)cc1 102444816 NQRDOKUEFFCYFG-SSRRSSPNSA-N 442.475 4.338 30 40 IIEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1[C@@H](C)CC 3430331 JNYSLIAOZBMOSX-LBPRGKRZSA-N 442.566 4.352 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 8920224 CJXKPDKXVFPYDA-SBXHHDGASA-N 448.563 4.358 30 40 IIEB CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C 8951453 AHLIVNVCGZVVFA-RVZJCZPVSA-N 426.633 4.382 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1 9303034 MUICRHCTUURRAI-UHFFFAOYSA-N 425.510 4.132 30 40 IIEB C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)c2ccccc2OC)c2ccccc21 10157830 MDUAHHJPCVFFFB-AREMUKBSSA-N 426.472 4.258 30 40 IIEB CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)n1 13509429 CKOYVBPONFNNRW-UHFFFAOYSA-N 440.550 4.016 30 40 IIEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(C)c4)nn32)cc(OC)c1OC 17135544 BSNFNPMXISLGRS-QFIPXVFZSA-N 446.507 4.301 30 40 IIEB N#CCCN(c1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 17885355 NZSJSGUZJLJPCH-JJIBRWJFSA-N 434.477 4.454 30 40 IIEB COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c(C)c1 19852385 JRJGNPCURAQROY-UHFFFAOYSA-N 435.534 4.183 30 40 IIEB COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C)c3)C(=O)c3ccccc32)cc1 100822273 KFTVVFYWSIUYJI-ROMGYVFFSA-N 432.501 4.374 30 40 IIEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(Br)c3)o2)cc1 408771101 DEUHNRQPVGCELW-FSJBWODESA-N 440.297 4.356 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(Cc3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OC 408896254 XBHPWCVCZZTCSN-STZFKDTASA-N 449.503 4.141 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Br)c2)o1 702723 QJVMWKNIKZMCEU-QAPCUYQASA-N 446.297 4.108 30 40 IIEB Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c12 9500337 BBMYBRKOAAVMPU-UHFFFAOYSA-N 446.488 4.363 30 40 IIEB N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4cccc(F)c4)C2)C3)c1 15672332 ZQRIOUABBYJPIO-PKOBYXMFSA-N 428.467 4.177 30 40 IIEB biogenic,in-vitro Cc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)n2c(nc3ccccc32)c1C#N 25251856 KRUYAWSZMQESMM-UHFFFAOYSA-N 429.911 4.283 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)NC1CCCCC1 35350739 IRMPJVLZHRKMCT-UHFFFAOYSA-N 444.601 4.291 30 40 IIEB Cc1onc(C(=O)/C=C/Nc2ccc(OC(F)(F)F)cc2)c1C(=O)Nc1nccs1 100101252 LPIIJWCALISEMX-VOTSOKGWSA-N 438.387 4.399 30 40 IIEB COCCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccccc1 100275205 GAUYFYGCKDCHNO-CUNGHOPLSA-N 433.327 4.405 30 40 IIEB C=CCOc1cccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 224095311 GEZBPQMBKGJMPN-UHFFFAOYSA-N 436.533 4.324 30 40 IIEB COc1ccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)cc1 408919507 ADLHLSNDFOHRGY-HNNXBMFYSA-N 444.347 4.465 30 40 IIEB C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1OC 409160710 IGATYFZHTWGXFP-SFHVURJKSA-N 431.897 4.180 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 876700 BFNLOYFSXQNXSU-QFIPXVFZSA-N 433.464 4.210 30 40 IIEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CCOCC3)n2)cc1 892337 WRMFCJVXJBOXQX-UHFFFAOYSA-N 445.544 4.247 30 40 IIEB C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 2113513 YLTWIQYJOPTYBZ-JOCHJYFZSA-N 448.504 4.186 30 40 IIEB Cc1cccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)c1 2245615 PSJIPCJDXZSNRW-OCSSWDANSA-N 448.530 4.330 30 40 IIEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccccc1Cl 2726972 WYCKBLFGZBKSRC-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccs4)nc3c1[C@H]2c1cccnc1 9429900 MXWPDGCDFLHYAJ-KRWDZBQOSA-N 429.505 4.415 30 40 IIEB C=CCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 9579820 CDOWVIWSSWRVDY-JOCHJYFZSA-N 439.563 4.388 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc([N+](=O)[O-])c1 10325881 WONKBWRCBBWQLZ-IBGZPJMESA-N 430.464 4.274 30 40 IIEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1 10552723 BUCRLMWVHZYULT-UHFFFAOYSA-N 439.562 4.015 30 40 IIEB Cc1ccc(-c2cs/c(=N\CCN3CCOCC3)n2/N=C/c2cccs2)cc1C 12311880 WSMIZFBKIVOTMW-SGDDHMCASA-N 426.611 4.010 30 40 IIEB CC(=O)/C(=N/Nc1ccccc1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 13136637 NCVWAROYRIDXIZ-LULRDMADSA-N 443.532 4.456 30 40 IIEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc(OC)c1OC 13568574 BXRLGWNEKHBKBZ-XJKSGUPXSA-N 441.911 4.370 30 40 IIEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)cc4)CC3)c2c1 44167651 YFCZYLWBZLKRNH-UHFFFAOYSA-N 430.508 4.369 30 40 IIEB CC(C)/N=C(/CC(N)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F 95698387 KTJWZTDGPOHELR-RROVHIOVSA-N 430.233 4.294 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3cccc(OC)c3)NCC)C2=O)cc1 102039159 DJLCEZXLVBKLDP-HXUWFJFHSA-N 441.553 4.146 30 40 IIEB C=CCN(Cc1ccc(C(=O)N(C)Cc2ccco2)cc1)S(=O)(=O)c1ccc(C)cc1 224521331 LYHZHQRUFFMHSN-UHFFFAOYSA-N 438.549 4.237 30 40 IIEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc(Br)c1OCC#N 408984340 GXXQQDOJYXAKPG-UHFFFAOYSA-N 435.281 4.543 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(F)cc3)c3ccccc13)[C@H]1C=C[C@H]2CC1 409181116 WSMAMXJKNRNQDQ-DWUWLGHQSA-N 427.479 4.360 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 6443193 KSJOPNKLNOCBBQ-LFPIHBKWSA-N 447.535 4.260 30 40 IIEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C 9234897 MFUVUOHVKIHNBY-SFHVURJKSA-N 435.461 4.451 30 40 IIEB O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)ccc1Cl 9360797 XJVIBKGLZQKHKD-KEBDBYFISA-N 425.861 4.068 30 40 IIEB C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2sc(CC)cc2c1=O 9508179 QDUZBDRUSUGFMA-IBGZPJMESA-N 439.606 4.492 30 40 IIEB COc1ccc([C@@H]2NC(=O)N(C)C=C2C(=O)/C=C/c2ccc(Br)cc2)cc1 12389052 PNDAMHFUSGUAMI-DVZTZUIZSA-N 427.298 4.320 30 40 IIEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCC(=O)Nc2ccccc2-c2ccccc2)C1=O 12882379 YALXEHDGOZGMFN-SANMLTNESA-N 438.487 4.021 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 16733185 BZIGDSLGKFUHQL-IRLDBZIGSA-N 437.467 4.148 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1F 20134015 OUBLUVUPEYDVBS-IBGZPJMESA-N 445.560 4.209 30 40 IIEB COc1ccc(NC(=O)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)cc1 35313835 SVJVEFFGSQOFRK-UHFFFAOYSA-N 429.524 4.476 30 40 IIEB NC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100237426 JPAVGZWMFGAFCC-GSVOUGTGSA-N 443.150 4.070 30 40 IIEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1 101014834 OVNRZUKJOULDHU-NAVNFMRLSA-N 437.583 4.073 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102806255 LQSPIZNHMAEIMB-AYWGPLOBSA-N 444.487 4.111 30 40 IIEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 224562643 HGPVLUFJEJQVIQ-UHFFFAOYSA-N 426.469 4.444 30 40 IIEB CC/N=C1/S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)N1CC 408929624 LUUDNWUILRFVHO-WKMDNZPYSA-N 441.509 4.495 30 40 IIEB C=CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)nc21 6177373 WISSKYLTWWRHIX-OAHLLOKOSA-N 431.521 4.487 30 40 IIEB C=CCOc1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 9891538 LMZMTILLAXJIJC-UHFFFAOYSA-N 439.390 4.029 30 40 IIEB COc1ccc(C(=O)C2CCN(/C(S)=N/CCc3ccc(OC)c(OC)c3)CC2)cc1 13555983 FAURVPHGHYVJGO-UHFFFAOYSA-N 442.581 4.136 30 40 IIEB N#Cc1c(NC(=O)CCN2CCC[C@@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 14140678 ZQPJCNMHSBCFKC-LJQANCHMSA-N 437.565 4.435 30 40 IIEB CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920421 TZZNKSRUIOHYBE-QHCPKHFHSA-N 434.492 4.102 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cc2ccccc2o1 102874727 ODPIHALDMKBXJI-MOBKVPTQSA-N 445.450 4.280 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102886987 INCXTEPWHSPUDU-ZHHPLPSFSA-N 445.446 4.219 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(F)cc2)c1 170064991 ZMKZEHDTFJBQMD-OAQYLSRUSA-N 427.472 4.228 30 40 IIEB C#CCOc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409300685 YDUQIIMPVNVJPW-UHFFFAOYSA-N 430.689 4.015 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 796031 MVWYCYVTBJBMGI-HSZRJFAPSA-N 447.487 4.426 30 40 IIEB CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 6149725 AMXVOGCPYPAVCB-NRFANRHFSA-N 425.481 4.091 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 6238887 JKAYQOCXNISFHJ-SFHVURJKSA-N 430.298 4.064 30 40 IIEB C=CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)c1 8845291 BFYQFPBUMQEABN-DEOSSOPVSA-N 433.508 4.319 30 40 IIEB CCCCc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1 9293251 MJCWNBDQYDMLSI-OAQYLSRUSA-N 428.536 4.250 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nc2sc(C)c(C)c2c1=O 9438632 LZGJHTZCTLBSDY-UHFFFAOYSA-N 448.501 4.039 30 40 IIEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1sccc1C(N)=O 9492571 LSOXYBSLCRAXBC-UHFFFAOYSA-N 432.958 4.281 30 40 IIEB C[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 9668840 PNSCXGFFWFHMRE-GFCCVEGCSA-N 448.577 4.448 30 40 IIEB C=CCN(C(=O)CSc1nnc2n1CCCCC2)c1nc(-c2ccccc2)cs1 9816405 GZFKYYALGJOYQN-UHFFFAOYSA-N 425.583 4.439 30 40 IIEB N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 12418617 XHYQESJQIZDJMB-XCVCLJGOSA-N 436.874 4.472 30 40 IIEB N#Cc1nc(Cc2cccc3ccccc23)oc1NC[C@H](c1ccco1)N1CCOCC1 27795065 KMMNMXJQAUVVBM-JOCHJYFZSA-N 428.492 4.369 30 40 IIEB N#C[C@H](C1=NS(=O)(=O)c2ccccc21)c1nc(-c2ccc(Br)cc2)cs1 33853724 KZAXRKVOZCFFGH-CQSZACIVSA-N 444.335 4.371 30 40 IIEB Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C 101650954 SSZZCFXWESDIQQ-QKDOTCOFSA-N 432.889 4.147 30 40 IIEB COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 102799946 NRUJSZUDFBGJEB-AGGMBTAESA-N 430.416 4.230 30 40 IIEB O=C(CN1C(=O)/C(=N/Nc2ccc(F)cc2)c2cc(Cl)ccc21)Nc1ccccc1F 102941450 WLSNQXHFHQWJHG-SGWCAAJKSA-N 440.837 4.420 30 40 IIEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(N(C)C)c(Br)c3)C2=O)s1 135811965 XIEHTYXFCMBEQF-WHZSYIQOSA-N 437.388 4.347 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C)cc1 409342104 BXIHAYBHSJPFBL-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(C)cc1[N+](=O)[O-] 2792681 ZOEQUHBWXXWQHW-LSFURLLWSA-N 449.439 4.191 30 40 IIEB C=CCNC(=S)N/N=C/c1ccc(OCCCOc2c(C)cccc2C)c(OC)c1 4603026 XXAKMWZTIGCLTI-PCLIKHOPSA-N 427.570 4.144 30 40 IIEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@H]1CCCO1 9041972 OILZEDGUVUMCQU-OXQOHEQNSA-N 427.884 4.106 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C 9045647 YFQDVSQUQHVMFZ-HSZRJFAPSA-N 428.488 4.486 30 40 IIEB Cc1ccc(CNC(=O)c2ccccc2NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 9209235 CWTQQBSGQXWUOX-UHFFFAOYSA-N 444.560 4.398 30 40 IIEB Cc1cc(-c2cnc(N3CCC[C@@H](C)C3)nc2C2CCN(c3ncccc3C#N)CC2)on1 13567024 VXDOEUFFQYJUCV-QGZVFWFLSA-N 443.555 4.327 30 40 IIEB COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C)C3)cc1OCN1CCOCC1 20057901 AKTALQBKZQDCOU-MMDHUZEPSA-N 425.554 4.172 30 40 IIEB CCN(CC)c1ccc(/C=N/N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(C)cc2)cc1 59475407 POVBGMRVWIGWNR-GPKPILFNSA-N 438.553 4.154 30 40 IIEB CN1c2ccc(Cl)cc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O 67260109 DMIIEIZZYROESN-UHFFFAOYSA-N 428.926 4.099 30 40 IIEB C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)SC1=S 409341432 AQUUERFQOWYGBA-MDWZMJQESA-N 432.350 4.323 30 40 IIEB CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2227405 OFXCHFLOFLNJMA-IBGZPJMESA-N 449.942 4.169 30 40 IIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/NCOc3cccc4cccnc34)c2C)cc1 2305430 WPIHDYJLHCQZAB-JFLMPSFJSA-N 428.492 4.389 30 40 IIEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 2622553 YSQOMSKJWRUKJP-BXKMTCNYSA-N 434.565 4.152 30 40 IIEB COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)c1 102802489 LDJKTZDTLVHGQZ-AYWGPLOBSA-N 445.471 4.339 30 40 IIEB O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 102860801 XICTXOSVKOVTPD-WOOAAIBNSA-N 435.823 4.270 30 40 IIEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 226337400 QZKHGDQSLKXOCK-RMKNXTFCSA-N 446.253 4.135 30 40 IIEB CCc1nc(S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)O)n[nH]1 408632479 QLHPYNKNYVEKBS-JAIQZWGSSA-N 429.505 4.460 30 40 IIEB Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1 409248105 GATZKPOEHJDKTJ-XDHOZWIPSA-N 427.485 4.266 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409333721 VJNQHKNXLPMARK-GOSISDBHSA-N 449.580 4.303 30 40 IIEB COc1ccc(CC/N=C(\S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1OC 13555841 YQMIKBLZAQSPMB-UHFFFAOYSA-N 430.545 4.266 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1Cl 16805654 BILDBOVVIPSSAQ-IBGZPJMESA-N 433.863 4.103 30 40 IIEB CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 17113606 HMUZBMWLXXEOOR-MRXNPFEDSA-N 440.525 4.379 30 40 IIEB Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCN(C)CC4)o3)cccc2c1=O 36359208 HMSGULZNABQXLS-UHFFFAOYSA-N 426.476 4.047 30 40 IIEB CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)Nc1sc(C)c(C)c1C#N 95966348 GGCPULOBWLGYIY-UHFFFAOYSA-N 438.475 4.155 30 40 IIEB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 101190495 WNFITYMNYKCNAY-HJOGWXRNSA-N 439.471 4.008 30 40 IIEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)c1 102863199 IGYSWBCXRYOBPV-MRJHHRETSA-N 434.879 4.366 30 40 IIEB N#CCCN(C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)c1ccccc1 104533090 NFGMWWRCAKNSEA-UOBYYGQQSA-N 445.357 4.210 30 40 IIEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(Br)c1O 138388340 QUZDLFSZXFMUDL-HWWZCSJCSA-N 425.329 4.428 30 40 IIEB CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220694363 AQYGFOUTFUYOTR-SFHVURJKSA-N 440.352 4.243 30 40 IIEB O=C(Oc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cn1)c1ccccc1 408890980 JNDKJJWBUZYHEZ-SSDVNMTOSA-N 441.241 4.418 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 2772048 PPXPOVZWPJSIMQ-KSFYIVLOSA-N 441.524 4.438 30 40 IIEB N#CC1(NC(=O)CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)CCCC1 9139727 BYBWXQQBCFBRMM-UHFFFAOYSA-N 442.548 4.460 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F 9303746 CNDXDPHNFMTBPS-ZDUSSCGKSA-N 426.473 4.118 30 40 IIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccc(OC)c(OC)c1 9517169 IVANNMBVRBLBPH-UUOWRZLLSA-N 440.492 4.040 30 40 IIEB C=CCn1c(C)cc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1C 9872715 SFLIMAKZJKLWKS-UHFFFAOYSA-N 435.597 4.442 30 40 IIEB CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1ccc(F)cc1Cl 12906960 OESUSZWRDFMJKA-UHFFFAOYSA-N 434.670 4.280 30 40 IIEB N#Cc1ccc(-c2ccc(OC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)cc2)cc1 13130560 FYOHYBWMUOEPGP-DEOSSOPVSA-N 446.528 4.374 30 40 IIEB CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1 16805666 GRJZCJLZOZWRKB-JOCHJYFZSA-N 449.507 4.324 30 40 IIEB C=CCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC 20196461 FTQVBYKDJKBDNM-YDZHTSKRSA-N 435.318 4.163 30 40 IIEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)c2cc1OC 44167515 VQVWBFZJKFBGIV-UHFFFAOYSA-N 434.471 4.118 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 100302900 JRTKRFFENADNHW-UHPJSCNSSA-N 432.907 4.306 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccncc3)ccc2O1 102770761 DXTHZNUCQLEOKV-VAGBDARLSA-N 440.499 4.069 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl)[C@@H]1C[C@H]31 222355833 JRTKRFFENADNHW-RJGYTRBKSA-N 432.907 4.306 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)SC1=S 408574350 LYKUONCZGWZSDZ-UNOMPAQXSA-N 440.546 4.100 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1O 409064648 DWBUUQWPKCYBLL-RIYZIHGNSA-N 447.274 4.103 30 40 IIEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O 409067155 PINQGTLTOZUPEX-RMKNXTFCSA-N 449.120 4.148 30 40 IIEB C#CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409100974 XNFKENXIVUVQQV-NUGSKGIGSA-N 428.208 4.330 30 40 IIEB COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409289858 ILGFOWPVQNAAMO-QGZVFWFLSA-N 433.508 4.267 30 40 IIEB C=CCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CCCCC3 1019729 SDYZOFSAEITQQI-UHFFFAOYSA-N 431.627 4.408 30 40 IIEB O=[N+]([O-])c1cc(/C=N/c2cccc(I)n2)ccc1Br 1056121 GJGPXLVOGCMKCI-VIZOYTHASA-N 432.015 4.108 30 40 IIEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1C 2393189 MEIHUKBZFOHVLG-DHRITJCHSA-N 445.504 4.092 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc(Cl)c1 9007491 ZHMDVMUDDKDODH-SELCWUDQSA-N 447.988 4.177 30 40 IIEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccn2C)n(Cc2ccc(F)cc2)c1C 9535605 UAZPEEJOIFJLKP-QHCPKHFHSA-N 433.531 4.278 30 40 IIEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C3/CCCC[C@H]3C)c([N+](=O)[O-])c2)cc1 12573437 XQJPKWWCJDLHFB-WVCJAJDESA-N 432.502 4.382 30 40 IIEB Cc1ccc(C2=NN(C(=O)CO/N=C/c3cccc([N+](=O)[O-])c3)[C@@H](c3ccco3)C2)cc1 12974821 JLHIXOUIZKVVCR-JHXRPTDYSA-N 432.436 4.225 30 40 IIEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1 31729051 IJFPGJOPQNSNAE-XKZIYDEJSA-N 436.380 4.177 30 40 IIEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 36048055 WLPQUXWWPXYFKN-BJWHJRFTSA-N 449.576 4.306 30 40 IIEB N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2 69818716 GQVAUAHOULIINJ-MNDPQUGUSA-N 425.488 4.298 30 40 IIEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)SC1=Nc1ccccc1 254559380 WIUKQTOSPQMFDC-SNSRFIGSSA-N 447.516 4.426 30 40 IIEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OCC)cc2)C1=O 408533285 QEAQDURRPUKLRI-ZHZULCJRSA-N 438.505 4.325 30 40 IIEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2C12CC2 408728580 PAROGVDHHGNODU-RAJABUTCSA-N 437.839 4.039 30 40 IIEB N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 408807695 DPEUOGODGVMSHU-OEAKJJBVSA-N 446.466 4.228 30 40 IIEB O=C1C[C@@H](c2ccc(O)cc2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733460 QKQZUNJZOQODTH-YPKZHZFPSA-N 442.423 4.221 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SC(=O)c3cccc(C(F)(F)F)c3)nnc12 3404730 LREKWLRVIOXQMK-UHFFFAOYSA-N 430.411 4.182 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 8878638 JOMAEHBZUXNYRX-GZDNAUPESA-N 448.556 4.159 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)ccc21 9167129 JWBFAKBUGOMRBR-UHFFFAOYSA-N 444.553 4.050 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1F 20134019 OUBLUVUPEYDVBS-LJQANCHMSA-N 445.560 4.209 30 40 IIEB COc1cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc(Cl)c1OCC(C)C 23432297 DFXRNJDEGZWFTM-UHFFFAOYSA-N 436.936 4.225 30 40 IIEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CCC(=O)O)C[C@]12C 31394506 JBBNFGYRYNBDIH-GSYFYMCZSA-N 430.541 4.110 30 40 IIEB biogenic N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1 32100841 BLOQTFUAMDHCHN-XMMPIXPASA-N 437.503 4.049 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@@H]2c1ccc(O)cc1 44859190 FGFJHRKUVXEKGO-JOCHJYFZSA-N 428.492 4.499 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1/C(=O)N(c2ccc3c(c2)OCO3)C(=O)N=C1O 59104472 DCOVTQGKWLWZCZ-CPNJWEJPSA-N 440.411 4.087 30 40 IIEB COC(=O)[C@@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C 118917156 LISLGICORSJAKO-HMONWULKSA-N 442.552 4.291 30 40 IIEB biogenic,in-vitro COC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242498656 HMIWOBPXWZPEPK-KZNAEPCWSA-N 440.746 4.199 30 40 IIEB C#CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408794563 IYJRNBBMHLNJQV-FQEVSTJZSA-N 449.890 4.102 30 40 IIEB CCOC(=O)Cn1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c2ccccc21 409174962 WWEKGKTUSHZVNF-SRZZPIQSSA-N 445.500 4.313 30 40 IIEB COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1O[C@@H](C)C(=O)O 2178499 NGTKZLRUKNDMPA-KVMVOAJRSA-N 426.494 4.056 30 40 IIEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9020043 MGPIVCMGXLJKJZ-NRFANRHFSA-N 431.444 4.153 30 40 IIEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9356922 MDIAWGIRUCOJDB-JOCHJYFZSA-N 443.459 4.444 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)cc1 9414248 SOLKKZUCSLAJGB-OAQYLSRUSA-N 430.416 4.386 30 40 IIEB O=C1c2ccccc2C(=O)N1c1ccccc1[S@](=O)C(F)(F)C(F)(F)C(F)(F)F 9443665 MCSVCKPUARZEDW-GDLZYMKVSA-N 439.308 4.385 30 40 IIEB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)Nc3ccc(C#N)cc3)ccc21 9762864 SIXVYMWIXDYBDD-UHFFFAOYSA-N 426.476 4.280 30 40 IIEB C=CCN(C(=O)c1cc(F)cc(F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 13008154 IFNHHBUONFNYNG-UHFFFAOYSA-N 434.489 4.325 30 40 IIEB CC[C@H](C)c1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)cc1 13137909 XKQWKMZMUUAXNA-KRWDZBQOSA-N 434.565 4.363 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19015225 LSWWAUJFUMOSQH-XMMPIXPASA-N 425.532 4.078 30 40 IIEB CCc1nn2c(nnc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1ccc(Cl)cc1 19821592 ICHUSZYPKFDIRW-UHFFFAOYSA-N 426.867 4.183 30 40 IIEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(NC(C)=O)s2)cc1OC 25461934 YQBZUWJQFUIEBX-SFHVURJKSA-N 444.553 4.101 30 40 IIEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)c1 32815223 HNWQWOSUCOBDMP-GOSISDBHSA-N 438.336 4.047 30 40 IIEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OCC)c1OCC#N 59135620 DQKBANLLMGKZEV-CPNJWEJPSA-N 449.438 4.362 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2cccc(F)c2)cc1 102531994 ZDNYKBOHQQABJY-MRJHHRETSA-N 431.419 4.459 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225669869 GXZVGRWITQNYCC-NNMXDRDESA-N 449.956 4.051 30 40 IIEB N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3cccn3-c3ccccn3)n2)s1 585293041 CPSHLOMBBRZAMI-HXUWFJFHSA-N 427.537 4.676 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)ccc2OC)cc1 6499266 MSWFSMGEZVGEBQ-QFIPXVFZSA-N 449.459 4.084 30 40 IIEB CCCCn1/c(=N/C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222261 RCDYBMRXNGZCAZ-SGWCAAJKSA-N 445.910 4.024 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(Cc3cccc(F)c3)C3CC3)nc12 48365743 ZFCCWVRATIWLSL-UHFFFAOYSA-N 435.528 4.127 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648409 PURYDSAAMAHPBA-HXOBKFHXSA-N 426.476 4.070 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccc(OC)cc1 100951289 FSAYAXSFTIBYDJ-GOSISDBHSA-N 441.553 4.231 30 40 IIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101303341 XZTQJYVRRVGKEY-LNQCCUSDSA-N 441.018 4.220 30 40 IIEB COc1ccccc1[C@@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nc(C)c(C)s1 102926234 PZUYRDAYPOGLNM-GROYHEBESA-N 426.519 4.456 30 40 IIEB C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224619758 GVAVNFTZKONNLM-UHFFFAOYSA-N 430.309 4.170 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 408603044 FBIZCLYDGUWILE-UHFFFAOYSA-N 436.533 4.394 30 40 IIEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OC 408790989 UZXIEEREAIWIMP-OBVMJLIASA-N 438.549 4.129 30 40 IIEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1O 408910462 WRZDPCJVDPUZGL-NMSSZPRHSA-N 426.494 4.201 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2 409322252 LLOVEMWPFXFEAT-UHFFFAOYSA-N 442.313 4.155 30 40 IIEB CCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc1C 2096530 QZFBTBAKYMTMPJ-UHFFFAOYSA-N 432.264 4.035 30 40 IIEB C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3ccc(O)cc3)c(C)c2cc1Cl 9053816 VIYXZYHFYNUBAS-UHFFFAOYSA-N 441.911 4.317 30 40 IIEB COc1cccc(/N=C(\O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2F)c1 9439370 MKVCIRNVEIGLOL-UHFFFAOYSA-N 428.485 4.291 30 40 IIEB N#CCCN(CCC#N)C(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 11457260 XEMKUFYLBURSFM-UHFFFAOYSA-N 446.894 4.368 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCCCCC2)C1=O 20611211 XNVXIZZVKSEZHS-QRVIBDJDSA-N 439.508 4.410 30 40 IIEB biogenic N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1cccs1)N1CCOCC1 35671642 LVIBPWSADADZBM-GOSISDBHSA-N 444.944 4.326 30 40 IIEB COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@@H](C)CC5)CC2)cc1 49573970 YMGHBXFFENZGDG-HFJWLAOPSA-N 442.563 4.324 30 40 IIEB Cc1c(C#N)c(NC(=O)CN(C)Cc2c(F)cccc2Cl)n(Cc2ccco2)c1C 57751486 HDIJECBHTLNNJO-UHFFFAOYSA-N 428.895 4.481 30 40 IIEB CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 89662137 NLFRZRXEHVELJU-UXHICEINSA-N 437.544 4.362 30 40 IIEB Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3)cnc21 2402665 XYOGRZOGXZPNKM-RWPZCVJISA-N 430.471 4.474 30 40 IIEB CCCNC(=O)c1c(/N=C/c2ccc(COc3cccc(Br)c3)o2)cnn1C 2798464 DAEVFDHYHKYVSY-FOKLQQMPSA-N 445.317 4.245 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8827593 DCBSMIPMXNVGJL-NRFANRHFSA-N 434.448 4.092 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1 19938541 MWWVTWLNVUXNID-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB COC(=O)/C=C1/S/C(=N/c2cccc(OC)c2)N(CCc2c[nH]c3ccccc23)C1=O 33434075 ZCRANHPJYRVPRS-OYPKHVMMSA-N 435.505 4.039 30 40 IIEB COc1cc2cc(C#N)c(SCC(=O)Nc3sc(C)c(C)c3C#N)nc2cc1OC 35288610 PCCZESPAOLEEJM-UHFFFAOYSA-N 438.534 4.405 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccco1 101101345 HJSVTDCLQGTRLO-SELCWUDQSA-N 439.265 4.059 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 101287620 HOPDNQZYJSGUOA-MOBKVPTQSA-N 446.459 4.183 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2F)s1 102618172 BNGINQZTTPFCPX-MNWMYKRDSA-N 433.511 4.087 30 40 IIEB C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224618811 NSFQJEDQZYTMBF-UHFFFAOYSA-N 432.325 4.401 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)c1OC(C)C 409008869 NWHOBCJJJJXRGB-ZSJQBNEXSA-N 426.494 4.445 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc12 3301925 WTBROBBKHNLSCW-UHFFFAOYSA-N 433.537 4.084 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8996777 BQHBJRDKSPWAOI-NRFANRHFSA-N 434.448 4.173 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)c1 9512472 OHRDLJZIVIBLRC-QFIPXVFZSA-N 432.451 4.316 30 40 IIEB CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 9601473 UYEGUZSNXARQAY-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1 12322463 VPTUZPMVNOEBCF-YEJXKQKISA-N 436.443 4.205 30 40 IIEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccs1 13687693 YFMNEBQLCDEVNL-UHFFFAOYSA-N 430.551 4.446 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)cc1C 17138349 VIGSULWEIBOFQF-QHCPKHFHSA-N 444.487 4.186 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccc2)C1 19015868 IATCPHRXYJPKNV-HHHXNRCGSA-N 426.564 4.271 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1 20190014 PHLVDHWYOLYRBC-QHCPKHFHSA-N 436.552 4.314 30 40 IIEB O=C(CC/C(=N/Nc1ncnc2ccccc12)c1ccc2c(c1)OCCO2)N1CCCCC1 32815349 HBMUZKWTYLACSZ-RRAHZORUSA-N 445.523 4.010 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 100228691 DQEWPBQEJQQZNT-QCDXMVGJSA-N 442.515 4.051 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 100951298 LZSVNNWHXDWLQW-INIZCTEOSA-N 429.929 4.262 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)no1 102549574 NQPQATLPXKTVBT-NHFXJNLRSA-N 437.883 4.329 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1 102553503 PDYGENPPXQAOPY-MOBKVPTQSA-N 439.508 4.029 30 40 IIEB Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(Br)c(Cl)c2)C1=O 408533510 JYFMSQSSHXGLKQ-LBPRGKRZSA-N 434.677 4.012 30 40 IIEB C#CCOc1cccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c1 409309671 KRVZIIQQCWAZHH-UHFFFAOYSA-N 438.325 4.396 30 40 IIEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(OC)c(OC)c1 702484 KZSOLYLEDFKZJD-QGZVFWFLSA-N 441.553 4.100 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2c(C#N)c3nc4ccccc4nc3n2Cc2ccco2)cc1 2284768 BHTCJZPJFGFMTD-UHFFFAOYSA-N 443.488 4.207 30 40 IIEB O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F 2731398 BLVNQFXAXUZBCU-UHFFFAOYSA-N 434.655 4.049 30 40 IIEB O=C(/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 13686335 UWSJONFPLPIHFT-LPYMAVHISA-N 444.163 4.140 30 40 IIEB CN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 18180986 HPPFSPYLYQHOTJ-INIZCTEOSA-N 438.336 4.274 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O 19015334 ICOIMOOUGPVDRA-AREMUKBSSA-N 439.559 4.007 30 40 IIEB CCOC(=O)N1CCN(c2nc(SC)nc(-c3ccc(C(C)(C)C)cc3)c2C#N)CC1 19820403 PYNKOQOQXFJBRZ-UHFFFAOYSA-N 439.585 4.313 30 40 IIEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 44974005 HOSDXXFGKGVPBI-OAQYLSRUSA-N 441.531 4.094 30 40 IIEB NNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 104145161 DFFLNKFQOPWWHC-UHFFFAOYSA-N 446.129 4.162 30 40 IIEB C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224885450 AWSIJXDIKPMBCJ-UHFFFAOYSA-N 441.303 4.056 30 40 IIEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1C 408852567 UGXYKLHZYHVLAZ-BIQZSBNKSA-N 446.912 4.158 30 40 IIEB CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)ccc1OC 408934155 LKLMXIZCAGAUJN-YACCPEJUSA-N 442.537 4.353 30 40 IIEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 409105079 GDGPGNKHCHBCBF-YDZHTSKRSA-N 437.412 4.322 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)ccc1O 6196028 ACTCHVWIESOQHD-XMMPIXPASA-N 448.519 4.406 30 40 IIEB C[C@@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)C1 8683465 KUJSFRNUQUXMGS-QSUUMFCUSA-N 444.940 4.325 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 8905187 FALOWUHRCKYGEA-JBCNATCCSA-N 426.944 4.494 30 40 IIEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 12411882 DKOVEWBVKAMIDN-YBNTXHARSA-N 444.944 4.079 30 40 IIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5C4)[C@H]3C[C@H]12 12886486 WTPYXBISXXLCCB-NAJCILGRSA-N 425.569 4.376 30 40 IIEB biogenic C=CCn1c(-c2ccc(OC)cc2)cs/c1=N/c1c(C)n(C)n(-c2ccccc2)c1=O 13108931 KSWTWAWKQOCPRD-OCOZRVBESA-N 432.549 4.441 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccccc2Cl)S1(=O)=O 20085763 SVQMHGWQQXJRHK-UHFFFAOYSA-N 448.928 4.063 30 40 IIEB N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nnc3ccccn13)CCCC2 24569777 NPTMYQMLLYXFOT-UHFFFAOYSA-N 428.521 4.001 30 40 IIEB N#Cc1nc(-c2ccc(COc3ccc4ccccc4c3)o2)oc1N1CCC(C(N)=O)CC1 33027185 CLSFNSOZYKYQNK-UHFFFAOYSA-N 442.475 4.240 30 40 IIEB COC(=O)N1CCc2ccc(Br)cc2[C@@H]1C(=O)Nc1cc(Cl)ccc1C#N 77200079 WQEDOVCNUVBBBI-QGZVFWFLSA-N 448.704 4.278 30 40 IIEB CC(=O)/C(=N\Nc1ccccc1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 100141626 NCVWAROYRIDXIZ-KUXSYVBKSA-N 443.532 4.456 30 40 IIEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3)o2)cc1 408867442 MLEDJYOUNAAVOG-FSJBWODESA-N 440.297 4.356 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c1O[C@H](C)C(=O)O 409240010 NWIRLWIPJNSUAG-JVVDOCDTSA-N 426.494 4.056 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Cl)c1 409287616 XFFFPOAPLHARID-UHFFFAOYSA-N 448.704 4.182 30 40 IIEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)NCCc1ccccc1 409361709 PNXQNDISDPLZFO-UHFFFAOYSA-N 438.622 4.349 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OC(C)=O 1531297095 MNNQAYQXWITTNE-YDZHTSKRSA-N 442.313 4.309 30 40 IIEB CC(=O)/C=C/c1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 1772592009 WHSVMLKIVYFFBS-MOLMDEBGSA-N 428.569 4.394 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)c1 6282964 HKBLIKXAMONNNE-JOCHJYFZSA-N 449.459 4.084 30 40 IIEB O=C(/C=C/c1ccc(Br)cc1)c1c(O)nc(O)n(CCC2=CCCCC2)c1=O 9235358 AOYAYWVTCBLSGN-DHZHZOJOSA-N 445.313 4.204 30 40 IIEB C=C(Br)Cn1c([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)nc2ccccc21 14095565 FMYGMTYPGHIIBN-HNNXBMFYSA-N 426.314 4.474 30 40 IIEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1 2623755 CSSMUZAEXUKLGU-UHFFFAOYSA-N 425.945 4.483 30 40 IIEB C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)c2cccc(OC)c2)c2ccccc21 8991808 BFDKMNFPPXYXNX-AREMUKBSSA-N 426.472 4.258 30 40 IIEB C=CCN1C(=O)c2n[nH]c(-c3cc(Cl)c(C)cc3O)c2[C@@H]1c1ccc(O)c(OC)c1 9124170 PICXYUVLISRQBD-NRFANRHFSA-N 425.872 4.190 30 40 IIEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1 9412650 HLUNKLHGKLCBHN-OSPHWJPCSA-N 448.563 4.273 30 40 IIEB C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(Br)c(C)c1 9426398 GFFGNULHKGEVCN-UHFFFAOYSA-N 442.313 4.401 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CC2)n(Cc2ccc(F)cc2)c1C 9460181 ZHHSAQPULFYHJZ-UHFFFAOYSA-N 438.532 4.130 30 40 IIEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccs2)s1 12062509 VKDUYOSONXMVSX-DYZYQPBXSA-N 439.518 4.014 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2OC(F)(F)F)nnc1-c1ccncc1 32579629 MINHKAHEPWFYSO-UHFFFAOYSA-N 435.431 4.156 30 40 IIEB COC(=O)c1sc2ncc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2c1C 32824476 WAUKUUFAGCKDKR-VOTSOKGWSA-N 427.478 4.313 30 40 IIEB Cc1sc(NC(=O)C[n+]2ccccc2)c(C(=O)c2ccc(Br)cc2)c1C 35288773 NYAAJAKONNAZCI-UHFFFAOYSA-O 430.347 4.285 30 40 IIEB CC(C)Cc1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 100093238 WCNVWWXRYKZXTR-KRWDZBQOSA-N 444.354 4.338 30 40 IIEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(Cl)cc1 100193067 FWUPYCLTCPCNMK-GLEDVZQVSA-N 445.928 4.246 30 40 IIEB O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 102890642 QFDVISLOPRBRRG-YDJIHCHBSA-N 445.387 4.129 30 40 IIEB Cc1cc(C)cc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2C[C@@H]2CCCO2)c1 105757437 MLMACZHRCGXWOK-UYVSLAHISA-N 437.565 4.443 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccs1 170166240 ZQMSGWOPIWPERX-SFHVURJKSA-N 430.482 4.050 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OC 214903511 YWUDCLABIAGIQM-XDHOZWIPSA-N 426.450 4.405 30 40 IIEB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)c1 408776216 VJEQVKGQEYXWTM-OVCLIPMQSA-N 444.274 4.179 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1OC 604404808 GOQQBYGRCBTMND-DSDJNCIMSA-N 444.439 4.467 30 40 IIEB biogenic O=C(CCS(=O)(=O)c1ccccc1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F 2731617 HYSRYLYZLMDLIQ-UHFFFAOYSA-N 429.313 4.064 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 2788699 JHWUXJRPFXCSRL-KSFYIVLOSA-N 441.524 4.438 30 40 IIEB CCCCc1ccc(-n2nnnc2SCC(=O)Nc2c(C#N)oc3ccccc23)cc1 8861801 SMXSJYZYLIJFDM-UHFFFAOYSA-N 432.509 4.354 30 40 IIEB C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2ccccc21 11651131 UVXGHFQGPLGIOP-UHFFFAOYSA-N 428.945 4.065 30 40 IIEB N#Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)ncc3-c3ccncc3)CC2)cc1 13996971 UNALLNXILYSAMX-UHFFFAOYSA-N 446.514 4.492 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc2ccccc2o1 18201288 NQROHVDMEUOXDD-UHFFFAOYSA-N 434.477 4.306 30 40 IIEB Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12 23108231 MQCDSEKVUSRNQA-UHFFFAOYSA-N 440.956 4.109 30 40 IIEB C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc3c(c2)OCCCO3)c1=O 28526869 DHJSUOKMXGJWAK-UHFFFAOYSA-N 440.500 4.161 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)s1 102571958 BNYDDHDAMPBOKR-IDTYTIONSA-N 427.507 4.096 30 40 IIEB C=CCOc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 219644594 MMWZSQGRYUVQIX-UHFFFAOYSA-N 428.286 4.336 30 40 IIEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)NCc1ccccc1 408575251 IBZBVFOBZOIQOZ-UHFFFAOYSA-N 441.483 4.243 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OC 408774130 BEVVGOYRRSFRTJ-DEDYPNTBSA-N 434.492 4.106 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1cc(C)ccc1C 408912404 QEXINDVMMKSDRP-PEOCZFDFSA-N 440.521 4.399 30 40 IIEB CN1/C(=C/C(=O)CSc2nnnn2-c2ccc(Cl)cc2)C(C)(C)c2ccccc21 3266363 KJLOEIPXONISTG-XDHOZWIPSA-N 425.945 4.288 30 40 IIEB C/C(=N/N=C1/S[C@H](CC(=O)O)C(=O)N1c1ccccc1)c1ccc(Br)cc1 9189454 UMKNCYBTCPJJBC-ZIBPZEDASA-N 446.326 4.152 30 40 IIEB C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 9320296 LQLTXICPQFVKRR-OAHLLOKOSA-N 443.481 4.331 30 40 IIEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccc(C)o2)c([N+](=O)[O-])c1 9403031 POOSBAZQTJZAAL-KGENOOAVSA-N 444.469 4.142 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 9424797 LHELJTPCZSRQPZ-DEOSSOPVSA-N 441.483 4.279 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)n(C2CCCC2)c1C 11496025 VDHMKUWBKFBDAQ-UHFFFAOYSA-N 447.491 4.452 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)SC1=S 13940646 MEMJUSKMPCFHGD-AQTBWJFISA-N 431.560 4.150 30 40 IIEB O=C1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 17095747 WGFURKHXFWWBLZ-WMLDXEAASA-N 428.410 4.181 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C)c(C)c2)cc1OC 18198507 JIERDUDSQHQDRN-MHECFPHRSA-N 430.508 4.328 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl 20265016 SSYCTKIXNMXAID-NRFANRHFSA-N 442.943 4.187 30 40 IIEB COc1ccc(-c2csc(/N=C(\O)CN(C)CC(=O)Nc3cccc(F)c3)n2)cc1 22227824 LWJJKSJZWLNCRW-UHFFFAOYSA-N 428.489 4.116 30 40 IIEB COc1cccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1OC 40267207 WSEWRHAMOLPSPZ-RNODOKPDSA-N 436.443 4.205 30 40 IIEB N=c1nc(Sc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])ss1 59490099 HWRVFZXWOALOEN-UHFFFAOYSA-N 427.488 4.206 30 40 IIEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC 96193395 MSINWVBXOVMPEM-BOPFTXTBSA-N 425.282 4.276 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1 102487649 LEDSUPVVHINCAV-ZHHPLPSFSA-N 428.488 4.492 30 40 IIEB O=C1[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@@]21Cl 104037597 DWFAWQIONXMAJQ-DOLQZWNJSA-N 435.732 4.454 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 104160651 NITVDNPEXGYTNS-GROYHEBESA-N 426.881 4.431 30 40 IIEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C 408588362 JBCLTQHEHCUIMO-HBDAECRYSA-N 433.939 4.443 30 40 IIEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(N)=O)cc4)c3C)S2)cc1 408960312 DRLPUOTXHDYZSX-FYJGNVAPSA-N 446.532 4.093 30 40 IIEB CN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)O)c1 409062209 PVJFSHLGGJLJAM-NMSSZPRHSA-N 448.460 4.318 30 40 IIEB Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)C1=O 409233108 QIJBQKJQTJJPGX-GZTJUZNOSA-N 431.835 4.447 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1OC 409316981 NFUMVAPDKXDMHA-UHFFFAOYSA-N 430.302 4.011 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1 409317088 OPEWAEIUVIRESQ-UHFFFAOYSA-N 429.318 4.187 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 409350783 ZAIXRXPPNATBQM-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC 795995 CYJHAZBHIDJIML-NRFANRHFSA-N 449.459 4.084 30 40 IIEB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sccc2C#N)c1 9167894 BBLFIPJFUZLEBA-UHFFFAOYSA-N 449.916 4.490 30 40 IIEB C=CCOc1c(Br)cc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC 14181492 XAEHEBPMPDXMFW-QPJJXVBHSA-N 429.270 4.088 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1c(C)cccc1CC 32777044 FBPABJGTTCYMAY-UHFFFAOYSA-N 427.618 4.094 30 40 IIEB C=CCc1ccc(OCCn2c(C)c(/C=N/NC(=S)NC)c3ccccc32)c(OC)c1 41108630 LIRYGGSNSFRBQH-WGOQTCKBSA-N 436.581 4.194 30 40 IIEB CS(=O)(=O)NCCc1ccc(-c2csc(N/N=C/c3ccccc3Cl)n2)cc1 57985799 AWBOXDAKAHHUEA-CIAFOILYSA-N 434.974 4.001 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102674094 IZCCMKLAWVBOIJ-JKMRNHAYSA-N 432.501 4.401 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1Cl 102890946 HMSFFTLRTBFXHC-WOOAAIBNSA-N 442.830 4.410 30 40 IIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408743787 YEBLZWRAQFMJEN-ZMOGYAJESA-N 447.407 4.408 30 40 IIEB O=C(COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)NC[C@@H]1CCCO1 408816906 VKKMZJBGWAXVJK-CMBCABCVSA-N 435.293 4.013 30 40 IIEB C#CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408840633 CWLFNXNIWPKZHM-NRFANRHFSA-N 433.891 4.484 30 40 IIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408874159 ZMUOYJMEHXHHKJ-WQRHYEAKSA-N 444.871 4.166 30 40 IIEB C=CCSc1nnc([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C 3125392 XNMRNPKDOPOZBB-GOSISDBHSA-N 449.001 4.009 30 40 IIEB C=CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)c2cccc(OC)c2)c2ccccc21 8991809 BFDKMNFPPXYXNX-SANMLTNESA-N 426.472 4.258 30 40 IIEB CC(=O)C1=C(C)Oc2ncn3nc(COc4ccc(Cl)cc4)nc3c2[C@H]1c1ccco1 9429731 ICZZCBSDUSTILJ-IBGZPJMESA-N 436.855 4.337 30 40 IIEB C=C(C)CSc1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)s1 12983187 HFWKVLLJAKDXDI-HNNXBMFYSA-N 449.623 4.433 30 40 IIEB O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18195714 OTAOQZFYBOAZTB-GOSISDBHSA-N 436.309 4.493 30 40 IIEB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccncc1 22116483 DDSUOCSNHSNWEI-UZUQRXQVSA-N 434.569 4.173 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl 32634720 YUSMIIOTSHDMMQ-BOJWAVRLSA-N 435.398 4.031 30 40 IIEB CC(C)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1 101650544 HMSIJXNQFCRSCV-VEGAHXMMSA-N 426.498 4.308 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)c1 225935605 FZAKWBGCJRPYFH-UHFFFAOYSA-N 433.533 4.005 30 40 IIEB COC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)o1 409188097 AHXVNLYXNHNHOT-WSDLNYQXSA-N 432.885 4.007 30 40 IIEB Cc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(=O)NC1=S 409233270 UMTXJRLPLNSUAG-FYJGNVAPSA-N 440.528 4.106 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1 909483 MTDLULBPFFSKIT-NYHFZMIOSA-N 439.533 4.387 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2cc(Cl)ccc2c1=O 8761017 YLXNZORKHHWPPZ-AWEZNQCLSA-N 442.972 4.421 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 9436559 SJWLVFKJRBIXGM-HXUWFJFHSA-N 439.851 4.426 30 40 IIEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)c2c1 15920346 GEPGHBFQTCKFEP-OAQYLSRUSA-N 432.432 4.184 30 40 IIEB CC(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1)CCCC2 21682555 JOBFWHJWYYNLDU-OAHLLOKOSA-N 439.537 4.077 30 40 IIEB C=CCOc1c(Cl)cc(CNCCCSc2nnnn2-c2ccccc2)cc1OC 22108403 PFSPYTRPTBIRHH-UHFFFAOYSA-N 445.976 4.161 30 40 IIEB N#CCCN(Cc1ccco1)C(=O)COc1ccc(Br)cc1Br 26852864 CKCLUGMVCJHNGF-UHFFFAOYSA-N 442.107 4.126 30 40 IIEB CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Cl)cc2)n(C)c1=O 101462253 KTMFALASBHMGBI-UHFFFAOYSA-N 443.979 4.452 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Cl 408915824 ZQQYDXLGVRYXIL-VGOFMYFVSA-N 435.238 4.364 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 409322694 MTGJVAOBEKFEGA-UHFFFAOYSA-N 439.313 4.286 30 40 IIEB O=C(COc1ccc(/C=N\c2ccc(Cl)cc2)cc1Br)N1CCOCC1 409370414 QMFKJVACPSPTHO-UUYOSTAYSA-N 437.721 4.091 30 40 IIEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccs1 4763280 MLNCGZXBMOIYRV-XMLVGPMBSA-N 443.565 4.237 30 40 IIEB CCCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 9222917 OSYHPEKHXREVJJ-SGWCAAJKSA-N 445.910 4.106 30 40 IIEB COc1ccc([C@H]2C[C@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1 9282867 MQFYKRKOMCUPSW-RTBURBONSA-N 425.575 4.376 30 40 IIEB C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc2cc(Cl)ccc2c1=O 9439991 UXRDPCSOHABHQQ-UHFFFAOYSA-N 445.331 4.418 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 9471034 AZRDGLFDFWPOEP-HSZRJFAPSA-N 427.456 4.236 30 40 IIEB CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@H](C)[C@H](C(=O)OCC)C2=O)N1 36058410 KPJUJMJZSGHQRK-PNHOKKKMSA-N 443.515 4.172 30 40 IIEB CCC(=O)N1CCN(c2oc(-c3ccc(COc4cc(C)ccc4C)o3)nc2C#N)CC1 39404143 PXMCJFSSOVEHHA-UHFFFAOYSA-N 434.496 4.061 30 40 IIEB COC(=O)c1cc(/N=C/c2cc(Br)c(N3CCOCC3)o2)ccc1Cl 59302832 WNEQLBFLEHOHJT-KEBDBYFISA-N 427.682 4.069 30 40 IIEB COc1ccc(/C(O)=N/S(=O)(=O)c2cc(Cl)sc2Cl)cc1OC(F)F 83957486 XRMQFRMUNPUIMM-UHFFFAOYSA-N 432.253 4.358 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 102801880 GTAFKLYLWHHSJZ-JBCNATCCSA-N 430.416 4.230 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2F)c1 170072085 MTPVKQGMABSMMS-NRFANRHFSA-N 427.472 4.228 30 40 IIEB CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(OC)c1 408709471 AXCISFJCGXQELE-UHFFFAOYSA-N 439.556 4.040 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1cccc(Oc2ccccc2)c1 1009641 LFLUYPGPXPKIJO-LJQANCHMSA-N 429.476 4.056 30 40 IIEB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 1355148 NTEUDQKNNAOXHD-ZDUSSCGKSA-N 435.480 4.434 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 6280993 FZYZARLXOSXQHZ-OWJWWREXSA-N 447.535 4.260 30 40 IIEB COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1 8438936 QTTHGXSLZROPFV-OZQNAZOOSA-N 430.869 4.059 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 9356913 CGADVZJJRVMLSY-DNVCBOLYSA-N 442.855 4.006 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccc(OC)c(OC)c2)cc1 12322220 FQEJNSZXRWRVHH-NYHFZMIOSA-N 448.479 4.075 30 40 IIEB C=CCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN(CC)[C@@H]2CCS(=O)(=O)C2)c1=S 12764665 NPBGATJPAOVPCQ-LJQANCHMSA-N 448.658 4.031 30 40 IIEB C=CCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584321 PMYXSZDLNDFTKU-UHFFFAOYSA-N 434.970 4.437 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(Br)o2)c([N+](=O)[O-])c1 13942411 UUXOOQGGHOQWII-LHHJGKSTSA-N 434.000 4.067 30 40 IIEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14091511 LTVLIZLWVGAHEX-UHFFFAOYSA-N 428.945 4.448 30 40 IIEB CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 19938522 HKOMCGDBEYSPIZ-HXUWFJFHSA-N 428.554 4.067 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1 20289234 JQLWNMIZPBYERW-UUOWRZLLSA-N 448.563 4.320 30 40 IIEB COc1cc(/C=C(\Cl)c2nnc(C(=O)Nc3ccccc3)s2)ccc1OCC#N 22608403 UQUUPYLKBAFUFQ-PTNGSMBKSA-N 426.885 4.438 30 40 IIEB CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(Cl)c3c(c2)OCCCO3)C1=O 58141922 QJOZDHXOUNTPIJ-SFQUDFHCSA-N 441.867 4.328 30 40 IIEB N#Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 67259406 QWUZCRLUKWPYCJ-UHFFFAOYSA-N 427.485 4.337 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 102801573 KXUCANNYMWJIGG-LFVOPCPISA-N 438.823 4.463 30 40 IIEB O=C1C(Cl)=C(N2CCC(C(=O)NCc3cccc(Cl)c3)CC2)C(=O)c2ccccc21 1390269 UXLFTMUCOZQEIP-UHFFFAOYSA-N 443.330 4.198 30 40 IIEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C)c([N+](=O)[O-])c1 9096912 LDXWQNPMRNYAAY-HYARGMPZSA-N 440.481 4.159 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 9327528 HDXRNGUOJFMXBU-UHFFFAOYSA-N 433.537 4.189 30 40 IIEB C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O 12275223 QCWXYSQPGXEEDE-FJSNCCPHSA-N 425.531 4.149 30 40 IIEB C=CCn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCSc4c(F)cccc43)ccc2c1=O 12622124 GERXUXSXASUJBD-INIZCTEOSA-N 427.526 4.351 30 40 IIEB C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2C1=O 12805935 CIIAHPXVXYSYFC-UHFFFAOYSA-N 425.416 4.123 30 40 IIEB CC[C@H](C(=O)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1)c1ccccc1 21704418 BOBLIINUGKTIOL-FQEVSTJZSA-N 449.580 4.131 30 40 IIEB N/C(=N\OCC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccccc2)nc1 58084885 PJHSHJNLPFGXAV-UHFFFAOYSA-N 430.386 4.168 30 40 IIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(O)cc3Br)S2)cc1 408955689 YNOGIFJCJMWDQY-RQZCQDPDSA-N 449.326 4.454 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC 2142780 SMSNXIJYHIUNRD-JASJWYONSA-N 439.917 4.291 30 40 IIEB C=CCn1c(SCC(=O)NC2CCCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3610311 KVPDJTYZFVSSJL-CQSZACIVSA-N 431.627 4.310 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8742933 GNTPFUCDOGMFOZ-HXUWFJFHSA-N 449.419 4.073 30 40 IIEB CSc1nsc(N/N=C/c2cc(Br)cc(Br)c2O)c1C#N 8826764 LJIAUAQUKINYIE-FZSIALSZSA-N 448.165 4.413 30 40 IIEB COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2ccccc21 9662050 HTJLHGLCQAGTPF-CQSZACIVSA-N 440.594 4.471 30 40 IIEB C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 13163872 VTWVBPQTWNMBHZ-CYBMUJFWSA-N 438.582 4.198 30 40 IIEB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 14634092 FBQSLNWLJGGZQE-MRXNPFEDSA-N 433.464 4.417 30 40 IIEB C=CCOC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 95748796 LSYZWILWBZGXQL-SANMLTNESA-N 437.543 4.322 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102505673 XWDDUKPDZKYGMW-JBCNATCCSA-N 434.879 4.366 30 40 IIEB CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(SCCC(=O)O)C(=O)c3ccccc32)cc1 102583417 KWXWNGIWUCAEQE-NMWGTECJSA-N 443.546 4.276 30 40 IIEB COc1cccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)c1 408749211 LNICLKHJINNFHC-OQLLNIDSSA-N 436.274 4.191 30 40 IIEB C#CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408930969 FMHLRPDCTWQTQZ-HZHRSRAPSA-N 429.314 4.057 30 40 IIEB C=CCn1c(SCC(=O)NCCCc2ccccc2)nc2sc(C)c(C)c2c1=O 2636547 YXGTUIOLYDMHBN-UHFFFAOYSA-N 427.595 4.102 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 8426570 XXMZHMRAXAIYGG-KMDXXIMOSA-N 438.480 4.002 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccccc1C#N)CC2 12987314 QGHWBWARAHSSJT-DEOSSOPVSA-N 433.533 4.223 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl 16733197 BHNQTNACKWDNCD-FQEVSTJZSA-N 446.906 4.018 30 40 IIEB Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 20310080 BDDQQLJMUSFKIZ-OAQYLSRUSA-N 442.943 4.192 30 40 IIEB Cc1nc(C(C)C)sc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 71847858 VQDSVHNOOXLNRE-UHFFFAOYSA-N 434.587 4.078 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 102537561 PCCWTMSODDLWIS-CIKQMSCWSA-N 441.483 4.338 30 40 IIEB CCc1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102605654 DWPKUPUSTVQJKD-JBCNATCCSA-N 432.432 4.372 30 40 IIEB CCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Cl)cc1 408847680 NZAKYAVGZNTFNS-ZVBGSRNCSA-N 442.766 4.247 30 40 IIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(F)cc1 409341161 CYLXWWZSEOOFAV-UHFFFAOYSA-N 433.439 4.101 30 40 IIEB N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2)c(F)c1 523536275 PFCDGUMQBMOMJP-QFIPXVFZSA-N 449.507 4.475 30 40 IIEB CCN1C(C(=O)c2ccccc2)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O 1410049 WYDLEPGRAUAABL-UHFFFAOYSA-N 447.512 4.048 30 40 IIEB N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCc2ccccc2C1 4909266 ONVUMEWGUZNFTO-NRFANRHFSA-N 425.536 4.249 30 40 IIEB CN/C(=N\c1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 8430137 FRRGARQCLFHABC-MRXNPFEDSA-N 438.336 4.274 30 40 IIEB COc1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(C)cc3)n2)cc1Cl 9042100 DXPZJIWTGIHTJO-UHFFFAOYSA-N 440.912 4.422 30 40 IIEB Cc1sc2nc(CSCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]c(=O)c2c1C 9836862 QFQCCCMDTPRYBQ-UHFFFAOYSA-N 444.607 4.285 30 40 IIEB C=CCNC(=O)[C@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1ccc(OC)cc1 12745747 IGRWGVOMLJVYTO-AWEZNQCLSA-N 443.594 4.109 30 40 IIEB C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1 12874139 ZYVIDBFLWBUOST-LJQANCHMSA-N 444.919 4.017 30 40 IIEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(C)n1C1CCCCC1 14248875 VYOBZAZUHFVQPS-UHFFFAOYSA-N 444.605 4.149 30 40 IIEB C=CCc1cc(C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)ccc1OC 19128192 SVKIVEGFNJQGCL-HSALFYBXSA-N 444.526 4.471 30 40 IIEB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3c(C#N)cnn32)ccc1O 101480519 ZRWVWVTTZCVNIS-QFIPXVFZSA-N 429.480 4.095 30 40 IIEB C=CCN1C(=O)/C(=C\c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)SC1=S 408727390 WGFMOHZMCQFKFV-SFQUDFHCSA-N 426.475 4.201 30 40 IIEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 408791482 YCFHCSNHNSCRIW-KGENOOAVSA-N 446.503 4.272 30 40 IIEB Cc1ccc(NC(=O)Cn2cc(/C=N/Nc3ncccc3[N+](=O)[O-])c3ccccc32)cc1 409074425 ZKEOZSWGLXCVBH-DHRITJCHSA-N 428.452 4.338 30 40 IIEB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)NC1=S 409084943 YJBWZFPHQWNMDX-ZDLGFXPLSA-N 441.940 4.267 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409139855 BTZNABKGCZDCBS-YBFXNURJSA-N 437.883 4.268 30 40 IIEB C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OC 997864 ZWVRESGHNIXGJO-UHFFFAOYSA-N 443.960 4.469 30 40 IIEB Cc1nc2nc3c(c4c(C#N)c(N5CCCC5)nc([nH]1)c24)CC(=O)N3c1ccc(C)c(C)c1 3358708 YKQQPPUJPXSOKA-UHFFFAOYSA-N 437.507 4.124 30 40 IIEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 8432501 VSXFWRNNVUDVKJ-PYGAFPFSSA-N 444.944 4.079 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9008078 INKOBURWKMQFNY-MOBKVPTQSA-N 440.540 4.222 30 40 IIEB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 9009968 NCSMTRKYTGZXKW-DSITVLBTSA-N 449.466 4.489 30 40 IIEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1 13424096 YJSXIDFFNFNFGS-YZNZPZSRSA-N 431.901 4.018 30 40 IIEB COc1ccc(N2CCN(c3oc(/C=C/c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1 16768432 LNNCYRZVILOEAT-VZUCSPMQSA-N 446.507 4.069 30 40 IIEB C/C(=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccc2c3c(cccc13)CC2 33958597 FYWOMBRBZPYHLA-STBIYBPSSA-N 427.556 4.160 30 40 IIEB CN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccc(C(=O)O)cc1 35656493 VNRRFCGDSFQTFV-HBVQVORYSA-N 433.283 4.087 30 40 IIEB Cc1cccc([C@@H]2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@@H]2COS(C)(=O)=O)c1C 36638779 YEECGHCGMDONKV-BPAFIMBUSA-N 443.348 4.317 30 40 IIEB CCOCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(Br)ccc21 100873386 FAENSPSLNXARKI-QOCHGBHMSA-N 430.327 4.115 30 40 IIEB CC(=O)c1sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCC3)c(C#N)c1C 108970480 JPQZLUZZGRUKSF-UHFFFAOYSA-N 440.472 4.159 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702448 CVVBRJIKFFYFLB-HXUWFJFHSA-N 445.537 4.246 30 40 IIEB CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(OCC)c1 409300177 XORKKCORIYQKFC-UHFFFAOYSA-N 444.329 4.401 30 40 IIEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 1815645 LCHZBBOMAOKEFS-MAVBTGMRSA-N 427.526 4.074 30 40 IIEB COc1ccc(N/N=C(\C(=O)Nc2cccc(C)c2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 3146378 NRJWHRGMXQGSKO-QLYXXIJNSA-N 432.436 4.201 30 40 IIEB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 7097319 KHAGREZNNNQTDB-FQEVSTJZSA-N 425.554 4.352 30 40 IIEB O=C(Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1)c1ccc2c(c1)OCO2 9113613 BPCSMNMLEXAJFP-WGOQTCKBSA-N 430.460 4.222 30 40 IIEB C=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1cccc(OC)c1 12311618 AXTCBTXVPVQJER-PALKKADNSA-N 448.548 4.305 30 40 IIEB CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 17113151 NWYOBVWZICOSTE-GOSISDBHSA-N 439.537 4.201 30 40 IIEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)s1 102738738 CYYBGHNGGBZPCC-GHNGSUTGSA-N 439.924 4.430 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 108222944 HJGQUBHEBAGJSX-SFHVURJKSA-N 449.580 4.303 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)C 409286764 ZUFVMPARTNBNAR-UHFFFAOYSA-N 443.345 4.203 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1nccs1 1413201 IHRGNCGYRBOWJX-INIZCTEOSA-N 441.852 4.488 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2ccccc2c1=O 2616632 KSUNHXCFVPRXBV-MRXNPFEDSA-N 425.554 4.183 30 40 IIEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1 8818472 HHPHIXZDSKXPNI-CVKSISIWSA-N 441.516 4.190 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc(OC)c(OC)c1 9263575 VBQWUGNFCIOMFA-UHFFFAOYSA-N 446.479 4.157 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2C)NCCc2c[nH]c3ccc(F)cc23)n1 18063800 REZFXEIQUSODKE-UHFFFAOYSA-N 444.514 4.463 30 40 IIEB N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCN1CCOCC1 20358832 PFOUOSFPRZRYNI-UHFFFAOYSA-N 438.915 4.190 30 40 IIEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(NC(C)=O)s2)cc1OC 25461940 YQBZUWJQFUIEBX-GOSISDBHSA-N 444.553 4.101 30 40 IIEB CN1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 49946950 MPFKWZDOHQBWFL-UKBYSZAZSA-N 441.531 4.418 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313299 ZDRPBMQYPQSMAS-MOBKVPTQSA-N 430.460 4.483 30 40 IIEB O=C1C(=O)N(c2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 102860798 XICTXOSVKOVTPD-LFVOPCPISA-N 435.823 4.270 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 170064950 XRMWAQIXMCCPMS-FQEVSTJZSA-N 442.443 4.127 30 40 IIEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S1 408862836 ICZZTTLHVUDWTF-ZDLGFXPLSA-N 429.885 4.151 30 40 IIEB C=CCOC(=O)COc1cc2oc(C)c(-c3ccc4c(c3)OCCO4)c(=O)c2cc1CC 2098033 GUBXRVWZABIIHK-UHFFFAOYSA-N 436.460 4.210 30 40 IIEB biogenic CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1O 8811383 QMSRGRNVZBTUOK-DJKKODMXSA-N 430.673 4.173 30 40 IIEB Cc1ccc(Sc2ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc2[N+](=O)[O-])cc1 9670759 VYARHJBASUFBNE-QFIPXVFZSA-N 441.509 4.266 30 40 IIEB C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(CCC)cc2)c2cc(Br)ccc21 10058824 CUKMDZFTPPTLKB-JOCHJYFZSA-N 428.326 4.395 30 40 IIEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc(O)cc1 12652726 OVEBLXRVLJPOSH-CIAFOILYSA-N 446.872 4.201 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 19015709 HGVPXTYBFFOBKS-YWEHKCAJSA-N 443.591 4.392 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20101618 JCMDISMQNIEEEI-OAQYLSRUSA-N 429.428 4.176 30 40 IIEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2CC)cc1 100259592 UGAIZPCGUTZLPJ-ZQRXGZGKSA-N 426.494 4.173 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(N(C)C)cc2)no1 102549567 NQPQATLPXKTVBT-YDJIHCHBSA-N 437.883 4.329 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 102803885 PDAAHLMEMGXQLS-JBCNATCCSA-N 434.448 4.017 30 40 IIEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1 224562719 KCBGVLCUAADPBL-UHFFFAOYSA-N 438.505 4.313 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)cc1 1531342789 MVDOCZFNEMVJQF-ZVHZXABRSA-N 439.313 4.286 30 40 IIEB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 1355150 NTEUDQKNNAOXHD-CYBMUJFWSA-N 435.480 4.434 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 1421965 DQFNPRSXDWXWKS-QHCPKHFHSA-N 427.456 4.236 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1OC 2100123 RHHIYGWIMMMHKX-RMORIDSASA-N 446.411 4.268 30 40 IIEB biogenic N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 3366831 RNPQVCWCSGSQPV-UHFFFAOYSA-N 428.473 4.268 30 40 IIEB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1NC(=O)c1ccco1 9632958 QEFWRUWTAKLVCW-UHFFFAOYSA-N 437.839 4.161 30 40 IIEB COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 12418677 KKOVOFOVTLFWHY-DHZHZOJOSA-N 448.910 4.341 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OCc3ccccc3)cc2)nc1 12530636 RZRJUDBHSNEWEP-PCLIKHOPSA-N 438.553 4.137 30 40 IIEB C=CCSc1nnc(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)s1 12614869 GKRFIABSIFMNAF-IIFATDLDSA-N 434.631 4.112 30 40 IIEB C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccccc1 16043898 YFCLPOQBUYDLSP-QAYGKXGKSA-N 434.443 4.046 30 40 IIEB C=CCc1ccc(OCCCCn2c(CN3CCOCC3)nc3ccccc32)c(OC)c1 31903414 UIFBQSXVMMIOPX-UHFFFAOYSA-N 435.568 4.465 30 40 IIEB Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)N(CCC#N)CCC#N)o2)cc1 36712876 VYHJUIPULVIDNJ-UHFFFAOYSA-N 442.475 4.130 30 40 IIEB COc1ccc(/N=C2/S[C@@H](CC(=O)NC3CC3)C(=O)N2CCC2=CCCCC2)cc1 104589483 OHMAIWGAHVCWHI-XUKXGFMLSA-N 427.570 4.186 30 40 IIEB C[C@H](NC(=O)Nc1cccc(N2C(=O)CNC2=O)c1)c1ccc(-c2cccc(C#N)c2)cc1 541088293 JSZHZNHKGWEWQC-INIZCTEOSA-N 439.475 4.164 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(OCC)c1 1531297228 QVWNIIBNIUTJLQ-YDZHTSKRSA-N 444.329 4.401 30 40 IIEB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 3300038 AVUSHRYPVIMKBA-UHFFFAOYSA-N 438.582 4.212 30 40 IIEB CCCC(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1 8844560 NXJGQYYWPRLANB-UHFFFAOYSA-N 434.496 4.142 30 40 IIEB CC(=O)C1=C(C)Oc2ncn3nc(CO/N=C/c4ccccc4)nc3c2[C@H]1c1ccccc1 9252614 LYRBLRGBLWTEBF-IQFHQVDXSA-N 439.475 4.062 30 40 IIEB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2ccccc2C#N)cc1OC 12549470 FRTHZVNVUKDBKW-LJQANCHMSA-N 447.516 4.394 30 40 IIEB CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H]1CCCc2ccccc21 12700136 QUFPWZDSRAPXBV-GOSISDBHSA-N 429.314 4.292 30 40 IIEB C#CCOc1cccc(CN2CC=CC[C@@]3(C(=O)NCc4ccc(F)cc4)CCC[C@@H]23)c1 19014264 WAQZZSAQLIRXIK-XNMGPUDCSA-N 432.539 4.455 30 40 IIEB C=CCn1c(SCC(=O)N(C)Cc2ccc(C)cc2)nc2sc(C)c(C)c2c1=O 22675585 DCELQXCKQBTRBA-UHFFFAOYSA-N 427.595 4.320 30 40 IIEB COc1cc(CN(C)CC(=O)N(CCC#N)Cc2ccco2)ccc1OCc1ccccc1 32751488 ATQGFGOIKSBRRU-UHFFFAOYSA-N 447.535 4.241 30 40 IIEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648407 PURYDSAAMAHPBA-SBUREZEXSA-N 426.476 4.070 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 102727124 ZGBFPKRIQKLDFO-HOGKFDNTSA-N 437.536 4.369 30 40 IIEB O=C(C/N=C/c1ccccc1O)Nc1ccc(Br)cc1C(=O)c1ccccc1 256027846 GBQZVIVRBHNMNJ-ZMOGYAJESA-N 437.293 4.443 30 40 IIEB O=[N+]([O-])c1ccc(CSc2nnc3n(/N=C/c4ccc(Cl)cc4Cl)cnn23)cc1 1055090 DBHCBYDXAWZGPW-DNTJNYDQSA-N 448.295 4.315 30 40 IIEB CCCCCCCOC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2068254 YBNSLKGRYCXYQN-OVKIHRCZSA-N 431.532 4.392 30 40 IIEB C=CCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O 2623299 BQQATVPWWQHEOR-AWEZNQCLSA-N 429.567 4.397 30 40 IIEB O=C(/C(=C(/S)NCc1ccc2c(c1)OCO2)[n+]1ccccc1)c1ccc(Cl)s1 3320584 RMUUGLCANQVMNZ-UHFFFAOYSA-O 431.946 4.146 30 40 IIEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8817051 RKDIBWHGAVQJQY-QHCPKHFHSA-N 445.519 4.339 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 8856440 VHVXGZDDADGJCI-FQEVSTJZSA-N 445.387 4.420 30 40 IIEB Brc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 8872032 WHCKDXSZWCQNKW-PXLXIMEGSA-N 444.381 4.061 30 40 IIEB CCCCNC(=S)N(C)/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1 13140487 MQRPTGWTGVWXLS-MFKUBSTISA-N 443.569 4.001 30 40 IIEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13299135 WHILNVUQKCINJS-MHECFPHRSA-N 440.503 4.378 30 40 IIEB Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1C 15227576 SWBASXAZZYMRLG-XDHOZWIPSA-N 427.485 4.266 30 40 IIEB Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)c2)cc1 16779152 GGLBIZRZQGVGHC-QFIPXVFZSA-N 428.492 4.464 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cc(C)cc(C)c2)S1(=O)=O 20085755 FVTNGZMYCUPSOS-UHFFFAOYSA-N 442.537 4.026 30 40 IIEB CCOc1cc(C(=O)/N=C2\c3ccccc3CN2c2ncccn2)cc(OCC)c1OCC 26531024 XMTYJSAMYPRDQC-WEMUOSSPSA-N 446.507 4.280 30 40 IIEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)s1 102369261 FRTBSMKUGIOQPN-HVESIFNPSA-N 441.534 4.322 30 40 IIEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCc1cc(OC)ccc1OC 408856540 CIIKYEKVYOIBOW-YDZHTSKRSA-N 442.541 4.006 30 40 IIEB N#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409279069 FTMZBBIPLCFHGH-UHFFFAOYSA-N 431.452 4.137 30 40 IIEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)O 409405674 VAHMYTFYDJJQMM-UHFFFAOYSA-N 436.471 4.293 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1ccc(Br)cc1 625888 XFVFNGHWXMOUGE-GOSISDBHSA-N 439.265 4.216 30 40 IIEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 4032168 SDPHSQLEJSFFSP-JOCHJYFZSA-N 425.525 4.427 30 40 IIEB CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1ccc(Cl)cc1Cl 6143374 UTUNGRIWTTUHBB-AUEPDCJTSA-N 448.310 4.204 30 40 IIEB CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 8385974 KYHZDJLEEWSVAA-MFKUBSTISA-N 428.448 4.328 30 40 IIEB C#CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 13995283 CQCUYLIKCZCZJH-OPAMFIHVSA-N 433.533 4.365 30 40 IIEB CCCCOc1ccc(/C=N\N=C2/C(=O)Nc3ccc(Br)cc32)cc1OC 16639303 HSJJGYNRYLYCNV-UUYOSTAYSA-N 430.302 4.412 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C)cc1 20132131 VOZFMWZQNZOQQC-QHCPKHFHSA-N 436.552 4.314 30 40 IIEB COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 102680429 BRMWQJFCEFENML-WFXMLNOXSA-N 443.551 4.044 30 40 IIEB Cc1c(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)c(=O)n(-c2ccccc2)n1C 715401 BBMXQLYGPDUTFT-UHFFFAOYSA-N 434.503 4.389 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1 1778886 SFELFWUBRJOXOC-MTJSOVHGSA-N 445.383 4.217 30 40 IIEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)c1 2429399 COEARLQCMUWEPZ-LJQANCHMSA-N 431.473 4.268 30 40 IIEB CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 2888410 HDWPVHRYOSMHQO-DQRAZIAOSA-N 432.520 4.426 30 40 IIEB COc1ccc(C2=NNC(=N)C2=NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 3767621 VXBVXRPPNVGCIE-UHFFFAOYSA-N 429.324 4.485 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 9470698 MEIBXAOHPRSCOO-MZNJEOGPSA-N 440.499 4.226 30 40 IIEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc12)N1CCCC1 10334065 GQLASQYGNBPFRV-QHCPKHFHSA-N 446.938 4.257 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 19314461 NFDXZUWWULUWLO-GOSISDBHSA-N 434.330 4.235 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 102484516 ZSZJLZGYRFAKQY-ZHHPLPSFSA-N 437.536 4.488 30 40 IIEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 408529449 HZRKPBDTHUEOKC-HKWRFOASSA-N 436.514 4.346 30 40 IIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1 409363880 VOUYQPVYOGNJJE-UHFFFAOYSA-N 435.867 4.225 30 40 IIEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nccs1 9261528 RJIIQZINPWXGEZ-UHFFFAOYSA-N 441.582 4.109 30 40 IIEB COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13552063 JGZRINNKRWTTRN-VGOFRKELSA-N 430.460 4.433 30 40 IIEB COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=N\c2ccc(N(C)C)cc2)cc1 16186413 PLOQXCVGBFTLKL-BZZOAKBMSA-N 443.463 4.193 30 40 IIEB C=CCOc1ccccc1[C@H]1C2=C(N=C3C1=C(O)N(C)C(=O)N3C)c1ccccc1C2=O 18219538 SHHSZABJOSJPGE-SFHVURJKSA-N 427.460 4.122 30 40 IIEB C=CCNC(=O)c1nnn(-c2ccc3noc(-c4ccc(Br)cc4)c3c2)c1C 19810052 LVZFUHOXOPPIJA-UHFFFAOYSA-N 438.285 4.062 30 40 IIEB N#C[C@H](C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ccccc2n1 40150592 HOWROCJUUVKKKX-QFIPXVFZSA-N 447.560 4.218 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)o1 102368910 VPQGAOVIMOTTAP-MOBKVPTQSA-N 432.476 4.392 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 102520338 WTQVXAHLQRWSPQ-YHSLPNTHSA-N 441.911 4.122 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 102884181 LGQXDVPOVHRLEG-YMMFOPJESA-N 441.483 4.338 30 40 IIEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223204851 FDIURSUKHLFTPA-VWLOTQADSA-N 430.523 4.311 30 40 IIEB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(C)c2)cc1 226054801 JBSLCZCXMMJFRA-UHFFFAOYSA-N 449.532 4.188 30 40 IIEB CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(Cl)c3)c(=O)c2C#N)cc1 409197164 XLYYTXLGHIAZNM-XFFZJAGNSA-N 435.867 4.333 30 40 IIEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1 959844 YXIOWULYFOCLPX-AWEZNQCLSA-N 432.343 4.209 30 40 IIEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 8415193 BTXSWHYEZGKWTP-JOCHJYFZSA-N 438.430 4.300 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)no1 8740918 NVDRMADHTMPJMZ-INIZCTEOSA-N 429.226 4.121 30 40 IIEB C=CCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1nc(-c2ccccc2)cs1 9154707 GXSKFANUMNLJAD-UHFFFAOYSA-N 429.479 4.156 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)ccc1OC 14133294 XZVMQGCREGOGKK-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB Clc1cccc(Cl)c1/C=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 15135048 ZVGHVRWXKVLOGS-QRVIBDJDSA-N 444.326 4.205 30 40 IIEB CSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 36611408 DVPXETYQMFQJMW-FBCYGCLPSA-N 427.711 4.470 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102714351 LNJUQELRSUULSY-MRJHHRETSA-N 434.448 4.017 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cc4ccccc4o3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 102804172 AJXDRFLUFAPINL-YDJIHCHBSA-N 445.387 4.264 30 40 IIEB C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 218304895 COZXYVHVVLWMQM-UHFFFAOYSA-N 436.533 4.470 30 40 IIEB CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)C(=O)O1 252500382 SUFAQKOTUGNRPD-TZDXHKCCSA-N 434.536 4.498 30 40 IIEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cccc1OC 408535149 UWGOOWAHFVWOMZ-UYRXBGFRSA-N 438.505 4.243 30 40 IIEB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4cccc(C#N)c4)ccc23)cc1 950435 NIHGXHCGSPUCDW-UHFFFAOYSA-N 426.428 4.358 30 40 IIEB Cc1cc(OS(=O)(=O)c2ccc(Cl)cc2)cc2c1C(=O)/C(=C/c1ccncc1)O2 9410641 PQIFIOMIDFSHIQ-ODLFYWEKSA-N 427.865 4.427 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C)cc2)cc1OC 18197488 SFRORAWLWULKBN-KKSFZXQISA-N 431.492 4.399 30 40 IIEB O=S(=O)(/N=C(O)/C=C/c1cnn(-c2ccccc2)c1)c1ccc(Br)s1 40129708 VWMAIZFYIKZDJM-SOFGYWHQSA-N 438.328 4.055 30 40 IIEB CCCCCCCN1C(=O)/C(=C2\SC(=S)N(CC(=O)OCC)C2=O)c2ccccc21 101168170 GZDUBLRPMYYOIR-HNENSFHCSA-N 446.594 4.138 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102521336 VISVALOAAQFJOF-AYWGPLOBSA-N 428.488 4.492 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 104188578 OINWPRYESLWMMS-WOOAAIBNSA-N 433.335 4.367 30 40 IIEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC 408571411 ORDNRJXJXRKZDY-FQEVSTJZSA-N 426.498 4.259 30 40 IIEB Cc1ccccc1NC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409007271 NJGXQHUHCUJSPQ-QRVIBDJDSA-N 449.423 4.275 30 40 IIEB C[C@@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)C(=O)O 1531383100 ARAZRRSKYCBMBX-NXYZXBHKSA-N 447.878 4.451 30 40 IIEB C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3 8633013 QGTXMXXZJRUDRC-LBPRGKRZSA-N 442.562 4.155 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 8845812 XPEPMRVOQTWOIK-XCLFUZPHSA-N 448.500 4.258 30 40 IIEB O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)cc1 8846441 LKFCGTVCDRNOHS-QFIPXVFZSA-N 447.418 4.072 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9178140 JTOBLCWEJUVQPH-JOCHJYFZSA-N 433.460 4.465 30 40 IIEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)n1 9466220 JMBMLXWTBUHDRP-MRXNPFEDSA-N 435.534 4.320 30 40 IIEB COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 9851400 MVUXUSXSOXQJFI-PJXFJRINSA-N 445.928 4.025 30 40 IIEB CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1 12418430 YQTZOVDMVGWAKH-UHFFFAOYSA-N 430.508 4.273 30 40 IIEB CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCC(C)CC1 26118640 DUDXLWNKFKDSCD-UHFFFAOYSA-N 443.594 4.147 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)c1 26458996 YPVPJNBPIKIVHB-OAQYLSRUSA-N 437.423 4.214 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1cccs1 32604356 CTEURGSBGDXQSF-UHFFFAOYSA-N 428.539 4.085 30 40 IIEB C=CCOc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br 59105111 XYWHVMBLYSGYGO-NOMCZCQPSA-N 446.164 4.308 30 40 IIEB CCc1cccc(CC)c1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101317056 WPHLRTJATSKALP-VCFAFQNUSA-N 448.654 4.383 30 40 IIEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 102735111 DQSWCOQEVIDKDJ-GOBYDPEUSA-N 448.563 4.117 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccs1 170166246 DUYXCHLAOZHGCP-GOSISDBHSA-N 430.482 4.050 30 40 IIEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Cl 408573137 SQFBOCUTPJNIFR-LJQANCHMSA-N 428.901 4.351 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccccc1F 408596943 WSOSWMKTDFCODT-UHFFFAOYSA-N 440.500 4.178 30 40 IIEB COc1ccc(CCNC(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)cc1OC 1354403 ICZSTLBDWMCEHF-UHFFFAOYSA-N 435.549 4.192 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 20231385 RFOKUWWZVYKJAN-NRFANRHFSA-N 440.565 4.233 30 40 IIEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)C1 32124922 KBIPGDKPXMUJTH-CQSZACIVSA-N 441.509 4.474 30 40 IIEB N#C[C@H](C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccn1 32682227 YWZOVAFQUUWUJT-INIZCTEOSA-N 429.860 4.165 30 40 IIEB CN(C)CCNc1nc(NCc2ccccc2)c(C#N)c2c1CN(Cc1ccccc1)CC2 95478393 LNWPLDDSKRDQLD-UHFFFAOYSA-N 440.595 4.097 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 102735391 OARTZQAHLGQFRQ-LEQIOXTRSA-N 426.472 4.027 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 102735394 OARTZQAHLGQFRQ-FIMCBBJJSA-N 426.472 4.027 30 40 IIEB CN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 408930604 ZHSZVHFPBMHNKX-LEGXJBLQSA-N 448.592 4.357 30 40 IIEB C[C@@H](Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531384801 LTPPIDAAYRHFNQ-NXYZXBHKSA-N 447.878 4.451 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8895046 KEADLHBPJPUPTI-QFIPXVFZSA-N 446.459 4.339 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9334399 CAVOWSBXGIFVHS-HSZRJFAPSA-N 444.487 4.267 30 40 IIEB COc1cc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc(OC)c1O 9484544 JQKUGSOIVAALDP-FPTDNZKUSA-N 448.475 4.370 30 40 IIEB C=CCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(CC)CC2)cc1OC 12532923 QHJANSKTBJTVFU-UHFFFAOYSA-N 429.948 4.308 30 40 IIEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 14091512 VFAKEYPRLNBLMB-UHFFFAOYSA-N 443.916 4.347 30 40 IIEB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1 18036808 OQFXPWWGOKBFJV-VWOFGYOZSA-N 439.537 4.070 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102584141 MQBLTUUSRBXJPR-PLXCXRCESA-N 447.516 4.105 30 40 IIEB O=[N+]([O-])c1cc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1O 107968898 YNYKFCKDVSEZKO-UCQKPKSFSA-N 442.439 4.419 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1 408703013 ZXXOIFKZCRAIGY-GOSISDBHSA-N 430.482 4.050 30 40 IIEB O=S(=O)(N/N=C\c1cc(Br)c(N2CCCC2)o1)c1ccc2ccccc2c1 408848928 SUYWJVOWEIXAQU-BKUYFWCQSA-N 448.342 4.108 30 40 IIEB CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409210900 MARGUDMVCUISFL-DHRITJCHSA-N 445.435 4.081 30 40 IIEB CC(C)OC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531383584 MRRHBRQFARUEMI-JVWAILMASA-N 441.487 4.276 30 40 IIEB N#Cc1nc(CC(=O)c2ccccc2Cl)c(CC(=O)c2ccccc2Cl)nc1C#N 1588975 GDQSKFZMVDVOTK-UHFFFAOYSA-N 435.270 4.378 30 40 IIEB C=CCNc1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)s1 11394109 PMUBCSFLLRQQFJ-UHFFFAOYSA-N 428.587 4.350 30 40 IIEB CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 12418410 WVHBHHOPAQUFOE-UHFFFAOYSA-N 436.899 4.228 30 40 IIEB C=CCN(C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1CC=C)c1ccccc1 12807446 AHYXGCLGIDTKSN-NRFANRHFSA-N 448.548 4.288 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)c1 16741951 RQPVQXYZUXYEBB-JOCHJYFZSA-N 449.459 4.084 30 40 IIEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CCSc2ccc(Cl)cc21 24913813 XHSXYPCMVAGKRX-GOSISDBHSA-N 425.945 4.157 30 40 IIEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OCC)c1 33741420 KCJOHPOKRWVKOT-SSDVNMTOSA-N 436.921 4.044 30 40 IIEB C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cccc(OC)c2o1 34828018 LSLUUFLDLYIEBU-UHFFFAOYSA-N 445.504 4.415 30 40 IIEB COc1cc(/C(O)=N/S(=O)(=O)c2cc(Cl)sc2Cl)ccc1OC(F)F 83923533 XBIHITMEQJUAIN-UHFFFAOYSA-N 432.253 4.358 30 40 IIEB CCOc1cc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)ccc1OCc1ccccc1 100228694 DQEWPBQEJQQZNT-CJCWWIMTSA-N 442.515 4.051 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 101313984 XXWLJXGJODIEEI-HOGKFDNTSA-N 446.459 4.183 30 40 IIEB COc1ccc(CCN2C(=N)[C@H](C#N)[C@]3(C(=O)Nc4ccccc43)C3=C2CCCC3)cc1 224107818 ZLGBBTWJNVRPHZ-HFZDXXHNSA-N 426.520 4.389 30 40 IIEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)C(=O)c4ccccc43)c2C#N)C1 408580086 ABBHOXSHGUYYNQ-AWEZNQCLSA-N 435.549 4.329 30 40 IIEB Cc1ccc(NC(=O)COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 408909600 HJXUJNDHDXGOFR-MYKKPKGFSA-N 439.859 4.415 30 40 IIEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccnc1 409288371 GSJKPJQNLFEVMG-UHFFFAOYSA-N 436.313 4.152 30 40 IIEB Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 845106 AYPJMSUZCBUNPD-LLVKDONJSA-N 435.937 4.476 30 40 IIEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 9019888 AHRDPWCLADFNQF-IBGZPJMESA-N 444.325 4.143 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccco3)ccc2O1 9375223 SRYGCURNQLJXEM-MWTRTKDXSA-N 429.472 4.424 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CC=C(c2ccc(F)cc2)CC1 12863327 MHXARIVPIJEABA-WIAZEZMVSA-N 425.544 4.442 30 40 IIEB biogenic CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20228425 GDVNWEDDUZDHFQ-QHCPKHFHSA-N 436.552 4.396 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1 20229685 JWMRQMJWTJHGIB-OAQYLSRUSA-N 442.943 4.269 30 40 IIEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)NCCc2ccc(F)cc2)cc1OC 24838103 NBKBTPOQZTUVLN-JOCHJYFZSA-N 442.531 4.332 30 40 IIEB CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O 100209143 BJDDSGBDVXQNHH-LFIBNONCSA-N 441.421 4.047 30 40 IIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 101293973 PJXOLTKUXISACD-JBCNATCCSA-N 434.423 4.313 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(O)c2)cc1 102369007 OJBFXYGQGUGZJC-ZHHPLPSFSA-N 444.487 4.196 30 40 IIEB COCC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(C#N)cc1 103372130 HNBSFVZRLFKEAE-UOWSBTSXSA-N 441.354 4.280 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408725575 MDUDQDJPHNRFPV-MRCRVKHKSA-N 437.839 4.039 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)cc1OC 1531277977 NFUMVAPDKXDMHA-WSDLNYQXSA-N 430.302 4.011 30 40 IIEB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 8836215 MLDWZXYDMSBAOM-UVHMKAGCSA-N 444.495 4.180 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 9272336 JAIZOKCKMKFBRF-QHCPKHFHSA-N 442.471 4.437 30 40 IIEB CCN(CC)C(=O)Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 11866184 XGYFQZUBVOQLFN-WQRHYEAKSA-N 441.480 4.478 30 40 IIEB biogenic COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Cl)c1O 12998433 MKDWHSWEZHZXCK-BJMVGYQFSA-N 435.929 4.125 30 40 IIEB CCC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1 19499701 SNHUPQITEQPEFG-DEOSSOPVSA-N 443.599 4.218 30 40 IIEB C=CCn1nnc(NCc2ccc(-c3ccc(Br)cc3Br)o2)n1 32617082 NUFCLUYSNSPWJV-UHFFFAOYSA-N 439.111 4.256 30 40 IIEB C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)s1 225003384 OUOQONGVCUREBN-UHFFFAOYSA-N 446.579 4.178 30 40 IIEB COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCC(=O)Nc1ccc(F)cc1 408593604 BZDHAAZFCITWBO-MZJWZYIUSA-N 433.439 4.274 30 40 IIEB C#CCOc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 409334150 VQATYIJGPDBNDC-WOJGMQOQSA-N 426.475 4.021 30 40 IIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccccc1F 409357478 JJZSAXAOGSMYRM-UHFFFAOYSA-N 433.439 4.101 30 40 IIEB CC/N=C1\S/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C(=O)N1CC 409392793 NRJLMNAFFDWUGF-YVOCRCSPSA-N 437.521 4.381 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1 909487 MTDLULBPFFSKIT-OYHNWAKOSA-N 439.533 4.387 30 40 IIEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3sc(C(C)=O)c(N)c32)cc(OC)c1OC 9267124 KLGLPIZQUBXRJX-MRXNPFEDSA-N 428.510 4.123 30 40 IIEB C=CCN(C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1nc2c(s1)CCCC2 13009641 ZNSDOSITCATEMI-UHFFFAOYSA-N 427.545 4.232 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(Br)cc2)no1 13552677 IBHAWDULCDXEBX-KRWDZBQOSA-N 443.253 4.430 30 40 IIEB CC[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O 16754796 SIQKMLGFHQNHEH-QFPXGYFVSA-N 439.356 4.052 30 40 IIEB Cc1sc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(C#N)c1C 32986041 BAMRQOLXMYUHDB-UHFFFAOYSA-N 425.535 4.314 30 40 IIEB Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3cccc(Cl)c3)nc2c1 35311717 FUYJFOVUEHXMEI-UHFFFAOYSA-N 428.945 4.157 30 40 IIEB Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3s2)n(Cc2ccco2)c1C 57296771 MQSYSJHCSKIIPQ-UHFFFAOYSA-N 433.537 4.298 30 40 IIEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 100505463 UNKJTUZXWYWENM-FQEVSTJZSA-N 428.485 4.248 30 40 IIEB CCOC(=O)COc1ccccc1/C=C1/S/C(=N/c2ccc(F)cc2)N(CC)C1=O 409241819 YWFIHYVNUTZYRW-BBWXTVSKSA-N 428.485 4.392 30 40 IIEB N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccccc2F)CC1 12418675 SPXLGRBQDIVFSE-MDZDMXLPSA-N 436.874 4.472 30 40 IIEB CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)n1 13503491 ZQFAUOPFAHPUBE-UHFFFAOYSA-N 440.550 4.016 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 13845739 WXNVVJRKGDKCKH-QGZVFWFLSA-N 438.553 4.021 30 40 IIEB Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18200654 JSMQERGMOKIAOP-APPDUMDISA-N 431.443 4.356 30 40 IIEB C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1 20061817 KGPBHSNWMVLSQO-UHFFFAOYSA-N 428.554 4.233 30 40 IIEB COc1ccc(CN/N=C/c2ccc(OCc3ccc(C#N)cc3)c(OC)c2)cc1OC 20196424 HBLQUDRXYHDBGM-LQKURTRISA-N 431.492 4.287 30 40 IIEB Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1 104230027 JXCOMIBWQUUYIO-UHFFFAOYSA-N 439.196 4.202 30 40 IIEB C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 408701587 AJDMAAWLNUWMJD-UHFFFAOYSA-N 444.553 4.077 30 40 IIEB N#Cc1ccc(Cn2cc(/C=c3/sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 408920501 JLBHGSUNJQEDBN-ZMOGYAJESA-N 432.508 4.332 30 40 IIEB O=C1CSC(=S)N1/N=C\c1c(Oc2nc(Cl)ncc2F)ccc2ccccc12 409338227 GDOGLRMSDMTZIR-HOEBFWFUSA-N 432.889 4.409 30 40 IIEB CC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C1/C(=O)N(C)c2ccccc21 3261530 QRMGGLWZMDDFLE-KWHFNBEYSA-N 441.354 4.129 30 40 IIEB COC(=O)[C@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1cccc(Cl)c1 8925768 VFRAWMJCEOIWQR-QPCOYWRUSA-N 429.687 4.121 30 40 IIEB CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2 9236584 XAWMLCWWYLIGHN-GOSISDBHSA-N 444.557 4.074 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)ccc1O 9459431 CBLIOMVPXHALBY-NRFANRHFSA-N 446.415 4.092 30 40 IIEB CCOc1cc2c(cc1/C=C/C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)O[C@H](C)C2 9506941 XSANQYBCMTXTPG-VGMNTSGFSA-N 441.549 4.089 30 40 IIEB CCOC(=O)C(Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)OCC 12538301 RNXDCADXSCPPGX-UHFFFAOYSA-N 444.456 4.287 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2OC)c1 13110202 YIGNUSUWLMNUCP-UHFFFAOYSA-N 436.533 4.007 30 40 IIEB N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1 13148103 LDVYXJYPWVSPAJ-UHFFFAOYSA-N 431.539 4.323 30 40 IIEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 15859750 SJBVJHGZTRKSMK-UHFFFAOYSA-N 426.320 4.317 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2cccnc2)C1 19235513 LBSAZCMXUTVJDC-NDEPHWFRSA-N 439.559 4.434 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)cc1 20375122 LHSBKAWEWBEMRE-QFIPXVFZSA-N 427.541 4.267 30 40 IIEB COc1cc(/C=N\Nc2nc3ccccc3s2)cc(I)c1O 31939367 ZIJWYVIECFQFGW-IUXPMGMMSA-N 425.251 4.061 30 40 IIEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2F)NC1=O 408864025 WKRJDTUREMKZET-BOPFTXTBSA-N 431.286 4.492 30 40 IIEB CCOC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409299098 QTTOQIOBGMJUGS-UHFFFAOYSA-N 433.508 4.268 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409333724 VJNQHKNXLPMARK-SFHVURJKSA-N 449.580 4.303 30 40 IIEB COc1cc2c(cc1CN1CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC1)OCO2 585294122 OKXNGDPZAIQGKH-UHFFFAOYSA-N 443.507 4.209 30 40 IIEB CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cccc(OC)c3O)cc2)cc1 674108 SNFYEJUOOFVVKO-HZHRSRAPSA-N 426.494 4.351 30 40 IIEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(O)c3)sc2c1 796046 MURDUXMGDDMWHV-IBGZPJMESA-N 448.456 4.386 30 40 IIEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1 9846321 XDALYMUYUVDKPF-APPAOHSRSA-N 439.537 4.070 30 40 IIEB Cc1nn(Cc2ccccc2)c(C)c1/C=C/C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 13055650 CDDNNVWXIVNWOG-CCEZHUSRSA-N 449.576 4.229 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccs2)cc1 13635789 ALKZDGMBTVLUJE-FQEVSTJZSA-N 428.554 4.067 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1 20281831 UOEJXPRSGMYBJL-NRFANRHFSA-N 442.943 4.267 30 40 IIEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1 100822189 DUNWCJSZEDADOC-ROMGYVFFSA-N 448.500 4.074 30 40 IIEB Cc1ccc(/N=C2\SCCCN2C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl 102332337 ANPOLXBZZDEXJS-ARHGIMQLSA-N 447.988 4.167 30 40 IIEB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 102760196 WNFITYMNYKCNAY-WXFUMESZSA-N 439.471 4.008 30 40 IIEB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C#N)c2)cc1)c1ccccc1 222857018 KMIFMQVUCHSQIN-SFHVURJKSA-N 433.533 4.169 30 40 IIEB C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224617882 ZGNUOFWWRAAWOY-UHFFFAOYSA-N 432.325 4.401 30 40 IIEB COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OC 409037756 NLHHZSSJNSBKKM-IGCPIRJNSA-N 427.114 4.180 30 40 IIEB Cc1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c(Br)c1 409410124 ZEEYXCSUQNXLKU-BIPCEHGGSA-N 425.282 4.159 30 40 IIEB Cn1c(-c2c(N)n(Cc3ccc(Cl)cc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21 937431 YHTIVQTYBRBYCK-UHFFFAOYSA-N 438.882 4.012 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(CC)CC)c1 9008571 MXGDXOTZSGQYAL-MOBKVPTQSA-N 440.540 4.222 30 40 IIEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)C1 9367591 SCQPIHUOOMHNIW-GJZGRUSLSA-N 443.594 4.027 30 40 IIEB CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1 12421176 LGFCJROJHBHKRK-UHFFFAOYSA-N 438.509 4.140 30 40 IIEB COc1ccc(-n2c(SC[C@H](C#N)CCC#N)nc3sc4c(c3c2=O)CCC4)cc1 12780823 LLSXLLSSUHKXFP-AWEZNQCLSA-N 436.562 4.480 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c(OC)c1 13686249 JVCAOEWCEHYKOC-JOCHJYFZSA-N 448.450 4.016 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1 19938533 MFPJJOWAZYAEKR-QFIPXVFZSA-N 440.540 4.297 30 40 IIEB Cc1c(C#N)c(NC(=O)CN2CCN(Cc3cccs3)CC2)n(C2CCCCC2)c1C 22788914 WBKZRQCOCFKGNV-UHFFFAOYSA-N 439.629 4.300 30 40 IIEB Cc1cccc(/N=C2\NC(=O)S\C2=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c1 28166554 XKOFRRYFMVWUJI-XDHOZWIPSA-N 439.518 4.430 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 33957563 LBAJQQNSBUZYPU-ISQGPSSNSA-N 428.517 4.132 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)c2C#N)C1 36613812 XDRLOHNDFVFTGL-CQSZACIVSA-N 432.549 4.433 30 40 IIEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc2ccccc12 101358680 MHARIWOXVIMPST-DTQAZKPQSA-N 430.489 4.239 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102505683 XWDDUKPDZKYGMW-MRJHHRETSA-N 434.879 4.366 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 102648823 GOQSEFGMJBWLTD-SRUWONCDSA-N 435.520 4.419 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1 222323392 COQFUICHZXAQKY-IYXPYHOESA-N 432.907 4.306 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCc2ccccc2C)cc1)S(=O)(=O)c1ccccc1 224470454 OXZXYVRXTSVBFZ-UHFFFAOYSA-N 434.561 4.302 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1 408883461 UQPQDKUOIFDQTP-ZDLGFXPLSA-N 430.913 4.482 30 40 IIEB COc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OCc1ccc(C(=O)O)cc1 409087858 IBEDXPQTNWIKGJ-CHHVJCJISA-N 446.253 4.051 30 40 IIEB C=C1[C@H](OC(C)=O)[C@]23CC[C@@H]4[C@]5(C=[N+](CCOC(C)=O)C[C@]4(C)CCC5)[C@H]2C[C@H]1CC3 5857100 ZTNZVFHXOIOAST-HTQRCUPRSA-N 428.593 4.137 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1cc2ccccc2o1 8897840 LFXCJXUYMZMKJD-QFIPXVFZSA-N 427.460 4.298 30 40 IIEB N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 9210247 AQULJRSRXRODPA-AALWMKDKSA-N 437.474 4.072 30 40 IIEB Cc1sc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)c(C#N)c1C 9263368 CEHSLUUYXJMSII-KEBDBYFISA-N 430.558 4.414 30 40 IIEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C#N)c1C 9297810 SUMPJDLTWWZHAO-KBPBESRZSA-N 431.583 4.156 30 40 IIEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)ccc1O 9354497 RJXOLUBLQRNADR-KRWDZBQOSA-N 442.880 4.294 30 40 IIEB C=CCN(CC(=O)Nc1cc(F)ccc1C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 9441925 LRLWUJITCXXIBA-UHFFFAOYSA-N 431.316 4.256 30 40 IIEB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 9670612 IYRZZMHFBARFHM-UHFFFAOYSA-N 440.528 4.356 30 40 IIEB COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Cl)c1OC(F)F 13018062 FZGJWQZAPBRWLY-RUDMXATFSA-N 439.842 4.313 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccnc2)cc1F 13723383 JSEXVEHJKISXTO-GOSISDBHSA-N 439.468 4.086 30 40 IIEB Nc1nc2n(n1)[C@H](c1ccccc1Br)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18200664 QWIKRBULBYREHY-BMLIUANNSA-N 442.342 4.100 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 102646993 WTQVXAHLQRWSPQ-ZFGYKHQWSA-N 441.911 4.122 30 40 IIEB Cc1ccc(SCc2cccc(C(=O)N(C)CCCc3[nH]nc(N)c3C#N)c2)c(C)c1 539356245 SOVFBNDCPNAFAN-UHFFFAOYSA-N 433.581 4.478 30 40 IIEB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)sc2c1CCC2 663280 YSTMDAFXMGIZDK-UHFFFAOYSA-N 429.567 4.336 30 40 IIEB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2381787 TXCACUOYERSCQK-LGJNPRDNSA-N 426.505 4.040 30 40 IIEB COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)OC(C)C)ccc2C1=O 11869815 DYBSJXDEOFIQIA-OCKHKDLRSA-N 447.281 4.404 30 40 IIEB CC1=C(Br)C(=O)C(Br)=C(C)C1=NS(=O)(=O)c1ccc(C)cc1 16779912 RQRQHTMGCNVWRR-UHFFFAOYSA-N 447.148 4.045 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 17123750 FKUFAUKJOSGBND-OAQYLSRUSA-N 442.943 4.187 30 40 IIEB COc1ccccc1N/C=C1\C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O 20558778 OQXWLGPOYUNUFM-HZHRSRAPSA-N 434.517 4.490 30 40 IIEB C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)c1 24301035 YHOCGVATNDWMDH-UHFFFAOYSA-N 449.504 4.113 30 40 IIEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Br)c1OC 33553148 VZRKWMXEVMRGIX-UKWGHVSLSA-N 427.682 4.109 30 40 IIEB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 36372489 DQOMOJMZKSYBJQ-VQHVLOKHSA-N 438.336 4.116 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O 72391044 QKDWHNSHFIIVMH-VWLOTQADSA-N 439.559 4.386 30 40 IIEB COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2C)SC1=Nc1ccc(OC)cc1 408548693 LGRPBHGSDFNKKC-AWAAXKIWSA-N 442.537 4.271 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 408728151 IEQPPGCCFGTQQX-BMBSNXPDSA-N 425.828 4.039 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 409148343 YQTJOFKGUKOCHW-JOCHJYFZSA-N 449.503 4.047 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(F)cc1 409296833 JJNDNOKXVAEWDC-UHFFFAOYSA-N 425.261 4.279 30 40 IIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)o3)cc12 409298960 OSQXKZVSZOUBHC-UHFFFAOYSA-N 428.448 4.360 30 40 IIEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)c(OC)c1 1081802662 BEBONSYNSWHQBI-AZHVYHFMSA-N 444.439 4.467 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 1026761 YJRVYTFYWPFVFT-VXNXHJTFSA-N 438.480 4.002 30 40 IIEB CCn1c2ccccc2c2cc(NC(=O)COC(=O)COc3ccc(C#N)cc3)ccc21 2637767 VBCYTBUWFOSATP-UHFFFAOYSA-N 427.460 4.247 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3c(C)cc(C)cc3C)ccc21 9166853 QPUGDDIGSKMGMU-UHFFFAOYSA-N 428.554 4.350 30 40 IIEB CCOC(=O)c1sc(N/N=C2/C(=N)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C 11617362 SJXICHKEMUXOEY-WVHXLCKNSA-N 441.513 4.051 30 40 IIEB C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 13141876 BEBSZTDUBOPKEO-HNNXBMFYSA-N 439.606 4.177 30 40 IIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 21209534 YVQRSXZZUQBHID-UHFFFAOYSA-N 429.436 4.417 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 21487010 IKIVEWQKUALVST-QFIPXVFZSA-N 440.515 4.063 30 40 IIEB Cc1csc([C@H](C#N)C(=O)CSc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)n1 23327034 FBONCKHWLNLAOQ-BXKDBHETSA-N 429.596 4.132 30 40 IIEB C#CCNC(=O)[C@H](C)Sc1ncnc2cc(-c3ccc(Br)cc3)sc12 27001857 PYXNJBLNPJDGQH-NSHDSACASA-N 432.368 4.351 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc(OC)c1OC 36384471 JOMAEHBZUXNYRX-VOCSSWDXSA-N 448.556 4.159 30 40 IIEB C/C(=N/Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1ccco1 82070012 CGNWCWKYDXTDIP-QNGOZBTKSA-N 428.470 4.442 30 40 IIEB Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1C[C@@H]1CCCO1 105758170 USOBGJVCIBNMHZ-QAHLZKTGSA-N 441.528 4.273 30 40 IIEB CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220685978 OOSGMZWLZGTTKA-KRWDZBQOSA-N 440.352 4.243 30 40 IIEB C#CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(I)c1 226333374 SLLRJRTYQVQEMZ-VQHVLOKHSA-N 436.220 4.199 30 40 IIEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408573950 UFQHCBXQGAYLRV-OAQYLSRUSA-N 438.509 4.015 30 40 IIEB CC/N=C1/S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C(=O)N1CC 408932231 VABXDRCEWCIVSL-QTFLQNGUSA-N 428.470 4.103 30 40 IIEB Cc1ccc(C(=O)O)cc1/N=C\c1cc(Br)c(I)o1 408956065 ZVBYBAWDOAKWSA-SOFYXZRVSA-N 434.027 4.404 30 40 IIEB CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409278613 GJXQNYBLPODKEG-UHFFFAOYSA-N 444.329 4.401 30 40 IIEB CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1 801595 PQIVRNKNQUHVSA-INIZCTEOSA-N 427.507 4.090 30 40 IIEB COc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1Cl 3582166 LWEMHXLEGMRWSG-FGBWHXJSSA-N 426.852 4.156 30 40 IIEB CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O 8613863 ZLXHZGOPLJVBHU-UHFFFAOYSA-N 427.522 4.386 30 40 IIEB CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2/C(S)=N/CCOC)cc1 8684444 IDBYVOZBMKPGIX-OAQYLSRUSA-N 444.597 4.177 30 40 IIEB CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9328300 VOZYBYXBMZEZED-OAQYLSRUSA-N 447.564 4.272 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 13879992 DRJJMCGWISKRMC-APPAOHSRSA-N 439.537 4.152 30 40 IIEB CC[C@@H](C(=O)N1CCN(C/C(O)=N/c2nnc(-c3ccccc3)s2)CC1)c1ccccc1 21704415 BOBLIINUGKTIOL-HXUWFJFHSA-N 449.580 4.131 30 40 IIEB C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OCC 32074509 PANRJASWZWXKHE-OAHLLOKOSA-N 437.887 4.158 30 40 IIEB CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504262 KDRVTHBFZXWQLH-YMYHBSLRSA-N 444.578 4.126 30 40 IIEB CSc1nnc(C)n1/N=C(\S)NC(=O)c1sc2cc(Cl)ccc2c1Cl 34838763 ZIHQGZMMUQNCSM-UHFFFAOYSA-N 432.383 4.309 30 40 IIEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102931187 PQAPUMFFVVDGFF-WOOAAIBNSA-N 436.489 4.100 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC 408775230 GCBBVEBTVRBRAY-DEDYPNTBSA-N 434.492 4.106 30 40 IIEB COCCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)SC1=Nc1ccccc1 409104148 FEECJCUDACBFBB-KQMFPYIFSA-N 426.494 4.064 30 40 IIEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)O)S2)cc1 409221593 SNSXJJDIBFZMPK-CYUIRQCWSA-N 426.494 4.001 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1 409317895 SOMGTXBJSXTZTK-UHFFFAOYSA-N 430.302 4.098 30 40 IIEB CSc1ccccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409378837 SFLZJANZFGQBQN-LPYMAVHISA-N 449.370 4.159 30 40 IIEB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409410693 ZVHDVISMWWVNBM-OZPQHWFCSA-N 446.890 4.100 30 40 IIEB C=CCn1c(SC/C=C(/C)Cl)nc2ccc(I)cc2c1=O 987239 ADUHCLHRRCUIPG-POHAHGRESA-N 432.714 4.422 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21 9171602 KZMDMFTXOSTJGR-UHFFFAOYSA-N 434.945 4.220 30 40 IIEB Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1 9215926 SYEGFPVRWJRQEY-OAQYLSRUSA-N 428.448 4.136 30 40 IIEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 9358552 SQYDMUYMADYMGX-TZIWHRDSSA-N 440.927 4.163 30 40 IIEB N#Cc1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCCCC2 9510263 CLESEMNLIUTUCB-UHFFFAOYSA-N 433.873 4.246 30 40 IIEB N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 20062083 ICQWVAMKPIOORQ-UHFFFAOYSA-N 431.945 4.223 30 40 IIEB C=CCc1ccc(OC[C@@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c(OC)c1 22869461 MXIXOPYAQMFIRJ-SFHVURJKSA-N 448.544 4.302 30 40 IIEB O=C(CCc1ccccc1Cl)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 30678468 ZWHRTSVYPNJKJX-UHFFFAOYSA-N 433.961 4.162 30 40 IIEB N#Cc1cc([N+](=O)[O-])cnc1NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 32829355 LLWGTODQQZHBKY-UHFFFAOYSA-N 427.464 4.263 30 40 IIEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(Cl)cc1 59139850 CCSRVQBXRWYYML-UHFFFAOYSA-N 440.952 4.246 30 40 IIEB CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)cc2)n(C)c1=O 97954548 BNPCNBDOKLSKQU-IBGZPJMESA-N 437.588 4.353 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Br)cc2)no1 101069992 SVKXUIDJMQRSAQ-UYTDBDHRSA-N 445.294 4.433 30 40 IIEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1 214475159 RYZUNYLIMCSVAR-UDWIEESQSA-N 429.457 4.493 30 40 IIEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)N1CC 408929548 KURGOVONIKFRHK-SAPPFYIZSA-N 441.509 4.495 30 40 IIEB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409222725 DGWFTIPOJKDLES-WOJGMQOQSA-N 440.297 4.202 30 40 IIEB COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409307174 TZPSZKNFERWSMS-UHFFFAOYSA-N 430.302 4.182 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2055256 YGWXTNLCOQROKU-HXUWFJFHSA-N 443.540 4.270 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1 6407743 CTBRCXNQCGEARW-GOSISDBHSA-N 437.477 4.096 30 40 IIEB C=C(Br)Cn1c([C@@H]2CC(=O)N(c3cccc(OC)c3)C2)nc2ccccc21 8871381 LFRQRKQTIRRNSW-OAHLLOKOSA-N 426.314 4.474 30 40 IIEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 9194770 NXWQOIRBCIVNNV-UHFFFAOYSA-N 426.469 4.444 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)c(OC)c1 9422980 QACDFMPVEGGMEJ-RMORIDSASA-N 430.460 4.067 30 40 IIEB Cc1sc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c(C#N)c1C 13509489 AXLWMVLZNIQJDQ-UHFFFAOYSA-N 436.518 4.159 30 40 IIEB CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 17113611 UPYZIKRIGXBVHL-KRWDZBQOSA-N 439.537 4.200 30 40 IIEB C[C@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C#N)c2C1 17246157 VJOHVQJQGVJGMO-HNNXBMFYSA-N 443.594 4.171 30 40 IIEB C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCc4ccco4)cc3)c(=O)c2c1 20745074 JQWJKYBCTFDTTE-UHFFFAOYSA-N 443.503 4.215 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(C)cc2)s1 102571950 BNYDDHDAMPBOKR-DPEHCCBOSA-N 427.507 4.096 30 40 IIEB NC(=O)COc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 108154534 DQZLRIPONWWJRC-BNUIPMERSA-N 441.597 4.488 30 40 IIEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)O 408535406 YOSWJOASIBTVGI-SXGWCWSVSA-N 432.885 4.012 30 40 IIEB COc1cc(Br)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OC 408963570 OLAYATSTZMKSAO-OVCLIPMQSA-N 437.290 4.497 30 40 IIEB COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)c1C#N 409004650 AZMCKDRIDRHFMK-VYYCAZPPSA-N 443.507 4.180 30 40 IIEB C#CCOc1c(I)cc(CNc2ccc(OCC)cc2)cc1OC 409117787 MZAXXOVGCDNUJA-UHFFFAOYSA-N 437.277 4.323 30 40 IIEB CCOC(=O)c1ccccc1-c1csc(N/C=N/OCc2ccc([N+](=O)[O-])cc2)n1 8855262 PXLJZKAVUHSQLR-UHFFFAOYSA-N 426.454 4.467 30 40 IIEB COc1ccc(CN/C=C2\C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 20132869 ZYOYVQHVGWRYRA-LFVJCYFKSA-N 448.544 4.168 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F 26533464 UGBUYVCJJXJSOO-QGZVFWFLSA-N 439.424 4.282 30 40 IIEB CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504264 KDRVTHBFZXWQLH-SJYAKKJOSA-N 444.578 4.126 30 40 IIEB C[C@@H](NC(=O)CO/N=C1/CCCOc2ccc(Br)cc21)c1ccc(F)cc1 97207258 HNJUHQLPMLMVEE-USGSIFQVSA-N 435.293 4.359 30 40 IIEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)c1 662131 FENWUYSCSGQUDH-UHFFFAOYSA-N 432.505 4.318 30 40 IIEB CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cccc(C#N)c2)C1 4237328 XYXTUMZCAQKLJP-LADGPHEKSA-N 438.575 4.068 30 40 IIEB biogenic,in-vitro CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)cc1OC)C1=C(CC(C)(C)CC1=O)N2 6631620 YUFRYGGZSIVOAX-IBGZPJMESA-N 444.557 4.074 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C#N)CCC3)cc1 9354795 DGQHJCRWLIHTMD-UHFFFAOYSA-N 437.546 4.470 30 40 IIEB COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1 35147405 JQCAADLXMCSAQE-KRWDZBQOSA-N 444.278 4.210 30 40 IIEB C/C=C/c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(CCCCCCC)C2=O)c(OC)c1 100701190 FOUYHDCEJPKKRK-VUGKUZBCSA-N 432.561 4.139 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1C 102863317 CURLXSAHDHKGQA-AYWGPLOBSA-N 436.552 4.157 30 40 IIEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102885829 XAQMSBZBCBDDOU-NXLSWJSLSA-N 441.483 4.122 30 40 IIEB CCCOc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408600712 FIVLAGXKUJGCGN-NLRVBDNBSA-N 439.523 4.437 30 40 IIEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OC 408766499 RMLSBDJUCYSVSJ-STZFKDTASA-N 436.533 4.421 30 40 IIEB COc1cccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)c1 408772661 GQTRYZRXFRWHIT-CIAFOILYSA-N 449.326 4.280 30 40 IIEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(C)C2=O)cc1Br 408811899 AUCAVQLHCYJYNY-YRNVUSSQSA-N 433.121 4.443 30 40 IIEB O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1)c1cccc2ccccc12 408888584 XNBWTWZQSOQQPC-KOEQRZSOSA-N 430.485 4.371 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1 702434 XTLUCMJDLVMQAY-HSZRJFAPSA-N 429.472 4.222 30 40 IIEB CCC(CC)C(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 9134173 ZFZLVRCGTNNQHF-UHFFFAOYSA-N 436.560 4.146 30 40 IIEB C#CCn1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 9260295 NOGURGNKHUEXCX-XSFVSMFZSA-N 447.947 4.492 30 40 IIEB C[C@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9663145 VYMHTPHKIMJGHL-AWEZNQCLSA-N 438.582 4.043 30 40 IIEB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 10337308 FYVOBHFKCVDLFO-UHFFFAOYSA-N 437.496 4.110 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1OC 20192147 ITFFSINLGAQSMU-NRFANRHFSA-N 442.943 4.269 30 40 IIEB C=CCc1cc(C(=O)N(C)Cc2cc(Br)ccc2OC)cc(OC)c1OC 21913210 JPGBXLLNSACMQD-UHFFFAOYSA-N 434.330 4.476 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1 102929482 UMVXGAXNEZPHGH-GHNGSUTGSA-N 427.913 4.110 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)c(Cl)c2)C1=O 409053036 WLIBYYDAHLFKSO-BOPFTXTBSA-N 443.908 4.216 30 40 IIEB CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)SC1=Nc1ccccc1 409252285 XBXMVAPNPJPGDW-FSCYPERQSA-N 426.494 4.171 30 40 IIEB O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 6445221 ATKXTNVGCZPMAO-HXUWFJFHSA-N 434.835 4.247 30 40 IIEB CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccccc2)cc1 8974661 KYYNPDYZEUUVNQ-OAQYLSRUSA-N 437.503 4.389 30 40 IIEB CCOc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccc(OC)cc4)nn32)ccc1O 9414917 KEZGOZRLISYPCC-QFIPXVFZSA-N 432.480 4.080 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cccc(OC)c2OC)cc1 12321490 PEXZHTUQFSGMII-SZNDQCEHSA-N 448.479 4.075 30 40 IIEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)o1 14197849 KNDXWDVIEYXPON-UHFFFAOYSA-N 437.481 4.300 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(C)c(Cl)c2)cc1 100129467 IRJLYZFJOYIBJV-CRAIPNDOSA-N 438.911 4.132 30 40 IIEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2cccs2)s1 102369258 FRTBSMKUGIOQPN-GROYHEBESA-N 441.534 4.322 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccs2)cc1C 103143868 UIVCHGUEQCTQIZ-YDJIHCHBSA-N 429.538 4.304 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 104192937 INGBJXWRFMDCQU-AYWGPLOBSA-N 437.536 4.406 30 40 IIEB N#Cc1ccc(Nc2cccc(C3CCN(CC(=O)Nc4ccccc4F)CC3)n2)nc1 257271773 MZSSUBKYZBSNTH-UHFFFAOYSA-N 430.487 4.049 30 40 IIEB CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409105374 IWGTXWBMJIKAOS-KTZMUZOWSA-N 431.798 4.150 30 40 IIEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 20575602 WAUDFOFVFAGSGS-UYRXBGFRSA-N 426.519 4.243 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 138623235 QIWZBLACHHEIOT-KIOZCILKSA-N 445.943 4.295 30 40 IIEB C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 409106481 MIXXLHSLLXXUQZ-GZTJUZNOSA-N 431.261 4.246 30 40 IIEB COc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc(Br)c1O 4091300 IGUFMPHHYJTNCJ-GZIVZEMBSA-N 433.331 4.493 30 40 IIEB C/C(=N/OCc1nc2c3c(C)c(C)n(Cc4cccnc4)c3ncn2n1)c1ccccc1 9343842 AWJWZGPSVUQNDV-RHANQZHGSA-N 425.496 4.080 30 40 IIEB N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCN(C(=O)c2ccccc2)CC1 12418494 KSCHGHANUPVSCR-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(Cc4ccccc4Cl)CC3=O)n2)cc1OC 13693838 HDFAEXKAHSKXMJ-UHFFFAOYSA-N 441.940 4.193 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3cc(Cl)ccc3C)NC2=O)ccc1O[C@@H](C)C(=O)O 15013304 HTROECLAAXEVIF-BEAUZRKQSA-N 446.912 4.401 30 40 IIEB C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccccc1 16043899 YFCLPOQBUYDLSP-NXUGVVLJSA-N 434.443 4.046 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccc(C)c(C)c1 32777109 RBQBWFTUYMDTLQ-FQEVSTJZSA-N 441.645 4.079 30 40 IIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@H]12 59410284 YYNSVIHMXBJYSY-FYEJASGKSA-N 439.556 4.031 30 40 IIEB biogenic Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)o1 102546035 UCADQYKTZXBVJF-AYWGPLOBSA-N 445.471 4.024 30 40 IIEB COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102897479 HGLQCVFGZOFRGV-YDJIHCHBSA-N 439.851 4.269 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c(C)c1 103886356 MIZSLDAFENBFBP-ZHHPLPSFSA-N 444.487 4.029 30 40 IIEB C=CCOc1c(I)cc(CNc2ccc(OC)cc2)cc1OC 409121350 YAOHIAZFGUANOC-UHFFFAOYSA-N 425.266 4.485 30 40 IIEB C#CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531188280 CAJRDPUFKUCGQM-OYKKKHCWSA-N 438.325 4.351 30 40 IIEB COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc(Br)c1OC 715132 JWHZGNKTABLZGC-UHFFFAOYSA-N 448.280 4.260 30 40 IIEB CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1 9443186 RGYVYGDEBZTTBS-HYPBDSNUSA-N 426.498 4.354 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CCCCC1 9632067 VUKDACBEIXYQFX-UHFFFAOYSA-N 441.601 4.079 30 40 IIEB CCOC(=O)c1sc(/N=C2/NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)N2)nc1C 16974196 QUHJTLCETZBJLN-GOSISDBHSA-N 438.553 4.193 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2ccnn2C(C)C)nnc1-c1ccccc1OC 21327488 HXODIWHUZUNALG-OAHLLOKOSA-N 426.546 4.036 30 40 IIEB NC(=O)COc1cccc(/C=C2/SC(O)=N/C2=N\c2cccc(OC(F)(F)F)c2)c1 95474758 SUWKVQIRPKDTSS-OVCLIPMQSA-N 437.399 4.181 30 40 IIEB O=S(=O)(c1cc(/N=C/c2ccc(Cl)cc2)ccc1N1CCCCC1)N1CCOCC1 100399239 TZWJLHSCVUCULU-JJIBRWJFSA-N 447.988 4.102 30 40 IIEB Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)cc3Cl)C2=O)cc1 408537682 WQIOCRNOBWYLOL-ZDUSSCGKSA-N 434.677 4.012 30 40 IIEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1 409140291 RDAGUWKBZUUIAB-HXPGNJKGSA-N 439.471 4.215 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(F)cc1 2437120 BRTVBQDHPLJRPX-UHFFFAOYSA-N 428.489 4.018 30 40 IIEB C=CCc1ccc(OC[C@@H](O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)c(OC)c1 12730300 DQJMSQVLTAPFCU-NRFANRHFSA-N 442.515 4.241 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1 12987413 WYEDAOMLDBTKQZ-UHFFFAOYSA-N 431.536 4.350 30 40 IIEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20229621 DHAARLKISXOOJR-OAQYLSRUSA-N 442.943 4.267 30 40 IIEB C=CCOc1cccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 24607785 OPSNQZYMBOXCQL-UHFFFAOYSA-N 438.480 4.205 30 40 IIEB N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(OCc2cccnc2)cc1 32809870 GCQCIWMVSKHPNB-UHFFFAOYSA-N 433.489 4.072 30 40 IIEB CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccc(C(=O)O)cc1 35656400 YZOHKJVVNNJHJG-JSDDMWTDSA-N 447.310 4.477 30 40 IIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)s1 107752383 HCFIHWRPVWVWTK-YJRZJZHCSA-N 425.491 4.477 30 40 IIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 226333546 ULYAFCBJWZUPOJ-UXBLZVDNSA-N 436.220 4.199 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O 409327538 UWJHVAZROQIQQL-UHFFFAOYSA-N 443.345 4.155 30 40 IIEB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc2c1CCCC2 847153 XLMRVMLGQZSDJF-UHFFFAOYSA-N 429.567 4.418 30 40 IIEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc23)cc1C 2438316 KSLATOZWPCCHKH-CCVNUDIWSA-N 435.491 4.313 30 40 IIEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1C 8792095 DXXCHZPVUBCRQZ-UHFFFAOYSA-N 446.547 4.256 30 40 IIEB biogenic COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9329421 JJOGTEGZHJJQBX-NRFANRHFSA-N 434.448 4.092 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccs1 9329822 YEDBIUFQFRURRO-HXUWFJFHSA-N 429.538 4.398 30 40 IIEB C=CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 10009656 MGXPZZDFQSZBGR-UHFFFAOYSA-N 428.535 4.390 30 40 IIEB COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)c1 12322465 VPTUZPMVNOEBCF-LRTDBIEQSA-N 436.443 4.205 30 40 IIEB CC(=O)Nc1sc2c(c1C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1)CCCC2 21682557 JOBFWHJWYYNLDU-HNNXBMFYSA-N 439.537 4.077 30 40 IIEB O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc([N+](=O)[O-])cc1 102886553 MQDONNGRTVMOAT-NHFXJNLRSA-N 445.387 4.129 30 40 IIEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1O 409042129 BLIDOBWNZKZUKU-SQFVCTCFSA-N 427.114 4.267 30 40 IIEB COc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409089893 KYKOHNNTIPZCNT-AUWJEWJLSA-N 442.276 4.086 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409347511 LYAMUNXZYDOUBF-UHFFFAOYSA-N 449.580 4.248 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 872718 MLQBHOYBDZTDIK-NPMXOYFQSA-N 439.533 4.300 30 40 IIEB CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12 2361536 YAIAPYWVGYBSRY-HWDKICEFSA-N 425.496 4.059 30 40 IIEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OC 2434958 ZQMBEZXRDJBSMS-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB COc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1Cl 3582183 LWEMHXLEGMRWSG-GLJAUCNMSA-N 426.852 4.156 30 40 IIEB CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccccc2Cl)cc1OCC 8811941 LYIAQHDFIFFMKL-FOKLQQMPSA-N 425.312 4.458 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)cc1 8917863 BIXAQBBHFULBQA-QRVIBDJDSA-N 444.439 4.455 30 40 IIEB biogenic Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1C 13503495 HQGJMRMSWNNXCN-UHFFFAOYSA-N 432.549 4.291 30 40 IIEB C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 13995518 WOFFHNHEGNMCLE-ZHRRBRCNSA-N 433.533 4.365 30 40 IIEB COc1cccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 17097237 WMAFDTQMNCUUHY-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccccc1C(=O)O 18195334 WHGPFKUGJVKZKI-LJQANCHMSA-N 429.476 4.064 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)cc1OC)C1=C(CCCC1=O)N2 18197191 ARXCCPMHJQKNBP-QHCPKHFHSA-N 425.481 4.294 30 40 IIEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(Br)c1O 33759039 QUZDLFSZXFMUDL-KPANDAATSA-N 425.329 4.428 30 40 IIEB CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=C/c1ccccc1OCC(=O)NC1CCCCC1 36612297 IFBNBHUKPMIMCV-HZHRSRAPSA-N 442.519 4.192 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4cccc(OC)c4)cnn32)cc1 44858786 QESSEDOKWRIYDP-QHCPKHFHSA-N 444.491 4.175 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 102511841 ZVAGLMSCVQENSK-NHFXJNLRSA-N 429.900 4.115 30 40 IIEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1 408952180 KXNNVSGOASFGDD-IUXPMGMMSA-N 447.310 4.468 30 40 IIEB CCOCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)SC1=Nc1ccccc1 409369303 ASHNNZORHBXJLE-QWKKMKHHSA-N 437.521 4.238 30 40 IIEB Cc1cc(SCC(=O)OCC(=O)Nc2sccc2C#N)c(C)cc1Br 3294973 MISDDMFEOSSLOY-UHFFFAOYSA-N 439.356 4.273 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9076485 IQHKJEBSCMDGCK-OAQYLSRUSA-N 448.431 4.365 30 40 IIEB O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 9262970 WLPQUXWWPXYFKN-CHOBLARPSA-N 449.576 4.306 30 40 IIEB C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cccc(OC)c2o1 9306109 VJTAKASQZIFKCY-UHFFFAOYSA-N 426.542 4.427 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 9311862 VWHGEWTZRIWNMX-UPCLLVRISA-N 441.483 4.494 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C)cc2)s1 9540926 KNWRADJWCACUPH-OAHLLOKOSA-N 427.507 4.253 30 40 IIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2ccc(OC)c(OC)c2)C1=O 9721121 ZFHNLFGKDURBNC-CPNJWEJPSA-N 441.505 4.256 30 40 IIEB CCOc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)NC2=O)ccc1OCC(=O)O 13124098 WVVAVLXFJYMBNQ-UNOMPAQXSA-N 426.494 4.003 30 40 IIEB COc1cc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccco2)C4=O)cc(OC)c1OC 13692149 MDORHBOIKPWOOO-JAIQZWGSSA-N 449.459 4.274 30 40 IIEB COc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(C)cc4)n4c3CCC4)n2)cc1 27027988 VOXCEUHQAZZQQH-UHFFFAOYSA-O 445.568 4.468 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)c1 85409753 YMFPONMJUUBOLR-INIZCTEOSA-N 428.491 4.005 30 40 IIEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1 85959519 YJSXIDFFNFNFGS-LTRAUPRXSA-N 431.901 4.018 30 40 IIEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)S/C1=N/c1ccc(OC)cc1 97466899 GYMGCYXNHXABOM-UIEPMZJASA-N 446.912 4.436 30 40 IIEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)S2)cc1 100194632 YDBXBIRHJHGKFL-MHWRWJLKSA-N 449.326 4.454 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928147 RRLHBZQSHXFNQP-QFIPXVFZSA-N 439.508 4.097 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC 409088045 VUUIKUUFWMYBBE-ATTDUZETSA-N 425.959 4.294 30 40 IIEB COc1cccc(/C=N\c2ccc(I)c(C)c2)c1O[C@@H](C)C(=O)O 409229337 NNBAMTPQLWPZFZ-XGTDKWECSA-N 439.249 4.211 30 40 IIEB COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=NN23)cc1 2230966 CTNZWWMOANDXMJ-RMTZWNOUSA-N 432.483 4.468 30 40 IIEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C 2633894 ORQIXVDODOQKJX-UHFFFAOYSA-N 442.516 4.305 30 40 IIEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1 3284643 BKZKGGRNJUJESN-UHFFFAOYSA-N 445.500 4.485 30 40 IIEB Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 8635884 DBXATXJNECJWPG-SXLOBPIMSA-N 446.580 4.020 30 40 IIEB biogenic,in-vitro CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccc(Cl)c1 8836387 RKYBGWZPVKEURN-NHFXJNLRSA-N 430.907 4.243 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 17520086 YHVDRDASVCDIEZ-YWZLYKJASA-N 429.563 4.361 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C)c(C)c2)cc1OC 18198509 JIERDUDSQHQDRN-HOYKHHGWSA-N 430.508 4.328 30 40 IIEB N#CC[C@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1 20404950 BHFBZJPNDBQWRW-CYBMUJFWSA-N 428.754 4.213 30 40 IIEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc(F)cc4)CC3)c3ccccc32)cc1 100138275 LMBRJZVEUVVCOI-FVDSYPCUSA-N 428.511 4.381 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 101238343 BLANEOXSVIHNAE-INIZCTEOSA-N 431.945 4.486 30 40 IIEB C=CCN(c1ccc(C(=O)NCc2ccccc2OC)cc1)S(=O)(=O)c1ccccc1 224371315 AIPMHBXSMLVWMI-UHFFFAOYSA-N 436.533 4.007 30 40 IIEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(C(=O)c2ccccc2)N=C1C 408940587 OGPIXCJHVRTYON-QGOAFFKASA-N 425.282 4.456 30 40 IIEB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(CCC#N)c2ccccc2)n1 2624635 WBLQGHDLSJBEIX-UHFFFAOYSA-N 427.917 4.173 30 40 IIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1 3284552 DKBULHSVQQUYIK-UHFFFAOYSA-N 448.500 4.167 30 40 IIEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCC(=O)Nc2ccccc2-c2ccccc2)C1=O 12882384 YALXEHDGOZGMFN-AREMUKBSSA-N 438.487 4.021 30 40 IIEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2oc(=O)ccc2c1 13684050 KQAIIRKRBYXMKQ-UHFFFAOYSA-N 435.892 4.287 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(F)cc1 20150088 BMVNEHPDWBKZEX-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB CCCCc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)sc2c1 24751940 CDSASBMGBQYOLB-UHFFFAOYSA-N 442.566 4.083 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 102891269 ZVCFLZNBJNQYCF-MOBKVPTQSA-N 441.499 4.319 30 40 IIEB C/N=c1/scc(-c2ccc(OC)cc2)n1/N=C/c1cc(Br)c(O)c(OC)c1 103371702 GUEOIJGEXZDJEI-SZKMXGIOSA-N 448.342 4.115 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cn(Cc2ccc(F)cc2)c2ccccc12)[C@@H]1C[C@@H]31 408918498 LEAYBPKAWIRHFP-SGEJCHJDSA-N 439.490 4.216 30 40 IIEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408991864 RHBCBSLGENDULN-WQRHYEAKSA-N 446.912 4.182 30 40 IIEB COc1cccc(/C=N\c2ccc(I)c(C)c2)c1O[C@H](C)C(=O)O 409229336 NNBAMTPQLWPZFZ-SVKBEJCWSA-N 439.249 4.211 30 40 IIEB N#Cc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 8781600 SSTABQRIRURKDW-UHFFFAOYSA-N 449.458 4.394 30 40 IIEB COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(Cl)cc4)n3N2C(C)=O)cc1 9712834 NKZFYMVKQHCUKA-UHFFFAOYSA-N 440.912 4.155 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 17520084 YHVDRDASVCDIEZ-MGPUTAFESA-N 429.563 4.361 30 40 IIEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccnc3)sc2c1 27988077 LWFYIVQCIDOKTR-LJQANCHMSA-N 447.472 4.384 30 40 IIEB CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccccc2F)s1 102589080 NHZKILJKFXXBRG-DPEHCCBOSA-N 445.497 4.317 30 40 IIEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)c1 224176526 RQBKCVWGMWYLQO-UHFFFAOYSA-N 440.496 4.468 30 40 IIEB CCN1C(=O)/C(=C\C=C\c2ccccc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409156157 SJKDCERHPQHIBP-DLJZFQHTSA-N 447.560 4.339 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409328683 ZUYWLNKQQLDVEP-GOSISDBHSA-N 449.580 4.303 30 40 IIEB N#Cc1c(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12 2302986 WCUGRBUGWLSTAF-UHFFFAOYSA-N 439.500 4.305 30 40 IIEB N#C[C@H](C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 6101403 ZKQOWLYMBHLYLI-RDPWEWGOSA-N 448.548 4.017 30 40 IIEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Cl)OCO2 8846718 UFPSIIOJOXIKRI-UXABEGIHSA-N 440.883 4.300 30 40 IIEB CCCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(COC)c2C#N)ccc1Cl 9096413 ZKKLJIUIYSRYGS-UHFFFAOYSA-N 447.944 4.359 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 9356754 DWVNYABWVQBECP-ICSRJNTNSA-N 427.884 4.106 30 40 IIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cccc(OC)c1OC 9517166 AKIBCWFOHFAVAV-WZONZLPQSA-N 440.492 4.040 30 40 IIEB N#Cc1ccc(-c2ccc(OC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)cc2)cc1 13130562 FYOHYBWMUOEPGP-XMMPIXPASA-N 446.528 4.374 30 40 IIEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 16752226 VFQCVQPKEHIYRU-QHCPKHFHSA-N 432.520 4.163 30 40 IIEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 16752229 VFQCVQPKEHIYRU-HSZRJFAPSA-N 432.520 4.163 30 40 IIEB COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)c1 18198824 ITPCSFGEFYGZIN-NRFANRHFSA-N 449.536 4.005 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 102368893 KJUSMCRYSDVVEH-ZHHPLPSFSA-N 444.487 4.196 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 102374277 HXNLBWAWWLGNBM-HOGKFDNTSA-N 432.476 4.392 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)ccc2O1 102483242 GJDDXZCCCHVVJH-CTVAMRBASA-N 433.435 4.364 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 102861505 QFTPHPPIDOEECW-GROYHEBESA-N 425.897 4.435 30 40 IIEB CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 242649292 RZZDXXQMEMTDTL-XUVXKRRUSA-N 434.355 4.244 30 40 IIEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1O 409203509 YKWSIKBDVQPLHG-NVMNQCDNSA-N 427.503 4.264 30 40 IIEB CCOC(=O)C1=C(CC)Nc2ccccc2N/C1=N\S(=O)(=O)c1ccc(C)c(C)c1 13075163 XRRMQKJHBMNRQN-UHFFFAOYSA-N 427.526 4.155 30 40 IIEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1OC 14126814 WWIZGVGWPXYNSW-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(F)cc1 20150087 BMVNEHPDWBKZEX-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB C=CCN(c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(C)(=O)=O 33665312 HSLRQMVYQMEGQY-UHFFFAOYSA-N 434.561 4.481 30 40 IIEB COc1cccc(/C=C2\Oc3c(cc(CNCc4ccncc4)c(O)c3C)C2=O)c1OC 57312266 FRXFUEZTTIRNGJ-MTJSOVHGSA-N 432.476 4.019 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1C 102932407 VROUSIXTFHYMBU-MRJHHRETSA-N 442.581 4.219 30 40 IIEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1 104189865 MXSIQKSHSGFSMP-IBOXJLQUSA-N 425.337 4.038 30 40 IIEB COc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3I)S2)cc1 108081908 JFMQHMDOGWYSIE-GDNBJRDFSA-N 436.274 4.191 30 40 IIEB C=CCOc1c(I)cc(CNc2cccc([N+](=O)[O-])c2)cc1OC 408556927 KYIJTNQXBMVMEU-UHFFFAOYSA-N 440.237 4.385 30 40 IIEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O 8430309 MULYWAQNBZWZHL-UDWIEESQSA-N 429.457 4.284 30 40 IIEB COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N\OCc3ccc(F)cc3)C2=O)cc1 8672039 LSRGFHKCOSGKKJ-YZYFAYFQSA-N 432.451 4.303 30 40 IIEB C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C/C(=N\O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 8681860 UVCZBQKGSYAGJD-JVNXOABYSA-N 444.660 4.147 30 40 IIEB biogenic C=CCNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(C)cc1 13304867 SSUMFTRVNLDPDR-QNGOZBTKSA-N 431.448 4.236 30 40 IIEB Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)c2)cc1 16779150 GGLBIZRZQGVGHC-JOCHJYFZSA-N 428.492 4.464 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 102797415 DZKMCVKXYJVOOL-HOGKFDNTSA-N 432.451 4.241 30 40 IIEB COc1cc(/C=N/c2cccc(Cl)c2)cc(I)c1OCC(=O)O 137661723 AHSGSMMLHQYRNF-UFWORHAWSA-N 445.640 4.167 30 40 IIEB C=CCN(Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1)S(=O)(=O)c1ccc(C)cc1 260566906 ZNEIWWKMTIVWIA-ODGPQVTHSA-N 438.593 4.290 30 40 IIEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C 408915468 VRNXCONZGUWNST-SSDVNMTOSA-N 437.412 4.363 30 40 IIEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C1=O 409125474 FQPIWQQDAZNYKX-LDADJPATSA-N 427.298 4.415 30 40 IIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(CCOC)c2C)C1=O 409130516 IGUPIVQIIAYPQQ-RGEXLXHISA-N 426.538 4.295 30 40 IIEB CC(C)OC(=O)COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405018 SEAWJSXBVQAIST-UHFFFAOYSA-N 441.487 4.276 30 40 IIEB N#CCCn1ccc(NC(=O)C(=O)Nc2cccc(Oc3cccc(C(F)(F)F)c3)c2)n1 527431813 YKBQJTZPKKSFHG-UHFFFAOYSA-N 443.385 4.185 30 40 IIEB CNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1cc(C)ccc1C(C)C 4545202 GHFMSOUNHXTDRG-MFKUBSTISA-N 429.586 4.403 30 40 IIEB COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1 6443261 KSJOPNKLNOCBBQ-SHACYNPGSA-N 447.535 4.260 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(OC)c1 9601444 AEGRPWDMFGCMBP-ZPKJPUMHSA-N 439.537 4.240 30 40 IIEB CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1 13470791 PCSOSCOHHHRAHF-JOCHJYFZSA-N 429.476 4.044 30 40 IIEB O/N=C/c1ccccc1OCc1nc2ccccc2nc1COc1ccccc1/C=N/O 16449068 CNCBBEYXVOCVMQ-BKHCZYBLSA-N 428.448 4.404 30 40 IIEB COc1cc(OC)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 18272430 ZUNNELXBJPYKRP-LZYBPNLTSA-N 437.290 4.497 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)c1 19928901 MVYHXFGWGKHFHS-HSZRJFAPSA-N 436.552 4.314 30 40 IIEB CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc(Cl)ccc1OC 19929385 XGUMHPSYRDZFHH-UHFFFAOYSA-N 427.917 4.229 30 40 IIEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cccc(OC)c2)S1(=O)=O 20063598 PGBBUFQZODHNFK-UHFFFAOYSA-N 446.528 4.429 30 40 IIEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 102874638 PVSJIHNLCUMDBL-BKUYFWCQSA-N 440.437 4.363 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 104197887 HVCYDIBZADLBHJ-NHFXJNLRSA-N 449.850 4.265 30 40 IIEB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](/N=C1\C(=O)Nc3ccccc31)[C@H]2/N=C1\C(=O)Nc2ccccc21 245241249 ZMXJAYOHFGCVLF-QQCPOPIUSA-N 426.520 4.063 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@@H]2CC[C@H]2[C@H]3CC[C@@H]3C[C@@H](O)CC[C@H]32)cc1 253617452 NPHBRGQDPLDKJW-VHVJAYJSSA-N 430.614 4.253 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)SC1=S 408578865 ZZIZCEXRPRSPRJ-PDGQHHTCSA-N 428.510 4.230 30 40 IIEB CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccc(Br)cc1 408865078 BLCUZEIOEMFZGW-SRZZPIQSSA-N 447.358 4.498 30 40 IIEB CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3C)c(=O)c2C#N)cc1 409204164 CIEAQNBBFZIYMA-QINSGFPZSA-N 428.492 4.127 30 40 IIEB COc1cc(OC)c2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(F)c4)CC3)c2c1 557566846 TVPZDNZVQTZDAG-UHFFFAOYSA-N 434.471 4.118 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O 3470566 RETXDJYDIYNHLO-ZDUSSCGKSA-N 443.550 4.109 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 8740781 ODTPSZMWXCUDSW-SFHVURJKSA-N 439.811 4.328 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)cc2)C1=O 9144559 GASNCFOEJPTREG-ATVHPVEESA-N 443.908 4.210 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2ccccc2o1 9306074 PUODKEDFJSBXQU-UHFFFAOYSA-N 434.477 4.306 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 9359299 VPKCAKFTJDPKKF-QFIPXVFZSA-N 429.476 4.044 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 11859789 LRDZPNCSBMWLFZ-WOQKIPMBSA-N 436.917 4.326 30 40 IIEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccs2)s1 12062508 VKDUYOSONXMVSX-BMLIUANNSA-N 439.518 4.014 30 40 IIEB CCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)N2NN=NC2=N1 15080011 IWVCQGZFXZBKKE-KRWDZBQOSA-N 444.278 4.292 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)cc1 16732426 HFWSAIXKTRYCIK-GCJKJVERSA-N 437.467 4.148 30 40 IIEB Cc1ccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c(C)c1 35310787 RQGQFHGXCKOVMY-UHFFFAOYSA-N 433.537 4.241 30 40 IIEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)ccc1O 44858663 INTVRDXFZRVKHT-JOCHJYFZSA-N 448.454 4.011 30 40 IIEB Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101303346 XZTQJYVRRVGKEY-UGJKGHESSA-N 441.018 4.220 30 40 IIEB CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102604340 AVTQXXNUBIFVNP-HOGKFDNTSA-N 443.459 4.287 30 40 IIEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1cccc(C)c1 409006288 IPDXSPVLTHZAJG-ZVHZXABRSA-N 434.452 4.375 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)ccc2O)C1=O 409054319 FLDAFKRXIMYEPA-BOPFTXTBSA-N 443.908 4.216 30 40 IIEB O=C(/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 5732769 FRXRUVNVFQKNNB-DTQAZKPQSA-N 426.516 4.310 30 40 IIEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC 8427439 IZOFUPNVUOGQTP-LFVJCYFKSA-N 433.516 4.069 30 40 IIEB CC1(C)SC(=S)N(/N=C/c2ccccc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8618429 SGDBRDHHOBNKQF-DDLUMYACSA-N 445.526 4.290 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl 9339563 DIGKNTCAQVPERH-MRJHHRETSA-N 442.943 4.030 30 40 IIEB CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 9721112 OTIORBOQPDYTEP-WJDWOHSUSA-N 441.421 4.047 30 40 IIEB CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1 17268860 GWGZCTVLGJUKTE-ZBEGNZNMSA-N 426.498 4.133 30 40 IIEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1OCC 20195818 PRHFRBOVYFGVKD-YDZHTSKRSA-N 437.334 4.387 30 40 IIEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCC(C)CC3)C2=O)cc(OC)c1OC 20624652 SIOISJNDIHEXHR-JAIQZWGSSA-N 439.508 4.266 30 40 IIEB biogenic C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(CC)CC)c1 101314024 BBZXKKPLMYYQIG-ZHHPLPSFSA-N 434.536 4.015 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(Cl)cc1 102494157 VVTZMJGKARHEDU-SELCWUDQSA-N 447.988 4.177 30 40 IIEB Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 251186406 XPYCEEPZVQZANY-SHCYKBNNSA-N 435.527 4.385 30 40 IIEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OC)c(OC)c2)C2=C1CCCC2=O 408898667 RBCUXTHEPDKMPJ-UHFFFAOYSA-N 445.943 4.417 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)=O)c2ccccc12 409285453 XGBPNLOVZVZYKD-UHFFFAOYSA-N 437.297 4.218 30 40 IIEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccccc2Cl)c1 409362040 RRCFYFXZPNJQBR-UHFFFAOYSA-N 448.910 4.283 30 40 IIEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/N=C(/Nc2ccccc2)c2ccccn2)c1 3113530 NLEDWCVQSOSCSL-WSDLNYQXSA-N 440.257 4.351 30 40 IIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9065560 MDTMHMYSUKGTPE-SBXHHDGASA-N 448.563 4.323 30 40 IIEB N#CCN(C(=O)CSc1nccn1-c1ccc(Br)cc1)c1ccccc1 9254667 FPUDAMBXPLTYKJ-UHFFFAOYSA-N 427.327 4.284 30 40 IIEB O=C1c2ccccc2C(=O)N1c1ccccc1[S@@](=O)C(F)(F)C(F)(F)C(F)(F)F 9443662 MCSVCKPUARZEDW-LJAQVGFWSA-N 439.308 4.385 30 40 IIEB C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1c(F)cccc1Cl 12874199 XVPRDCHDKJMPNM-GOSISDBHSA-N 436.940 4.149 30 40 IIEB Cc1c(/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)c(=O)n(-c2ccccc2)n1C 16249079 YYWHSOXTEYYXNM-DHRITJCHSA-N 446.463 4.474 30 40 IIEB Cc1cc(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)n2c(nc3ccccc32)c1C#N 22881944 GJRXFHMUDSRFDG-GOSISDBHSA-N 425.540 4.370 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)cc1 24102817 QFTISLNDGMKICR-XMMPIXPASA-N 448.563 4.398 30 40 IIEB COc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCC(=O)O 409208639 DCUZMYDVKUUOCD-AWQFTUOYSA-N 439.249 4.131 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c1O[C@H](C)C(=O)O 409251236 UERJHWFPXWWWOK-AXIYWZQUSA-N 446.912 4.401 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409332107 PKHLRFLPZAYEJW-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB CC(C)(C)OC(=O)N1CCO[C@H](c2cccc(C#Cc3cnc4ccc(Cl)cn34)n2)C1 2037844047 LYJUVYKTNZPDTL-FQEVSTJZSA-N 438.915 4.091 30 40 IIEB CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(Br)cc1 626414 JIUGFBCJMRKDLV-FQEVSTJZSA-N 439.309 4.458 30 40 IIEB COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)c(OC)c1 2167805 GTLJXDOJHWJTNJ-XEEMAWDQSA-N 432.885 4.289 30 40 IIEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9233605 SHMLVLSZOLXHDI-JBCNATCCSA-N 426.944 4.447 30 40 IIEB N#Cc1c(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)sc2c1CCC2 9614235 URRBAGYKDLRTFE-UHFFFAOYSA-N 430.533 4.089 30 40 IIEB C=CCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1 12818950 SQRAFOROWNBJHG-GFCCVEGCSA-N 434.348 4.475 30 40 IIEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]2)cc1 15277436 QYUMXDBNKSBQIK-UHFFFAOYSA-N 425.539 4.023 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2cccnc2)C1 19235514 LBSAZCMXUTVJDC-MUUNZHRXSA-N 439.559 4.434 30 40 IIEB C=CCn1c(S)nnc1-c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C 22972787 RJXIYONQOHCKNB-UHFFFAOYSA-N 435.962 4.164 30 40 IIEB C=CCn1c(SCCS(=O)(=O)c2cc(C)ccc2C)nnc1-c1ccccc1OC 29874904 GPOIFSMMIHYYIA-UHFFFAOYSA-N 443.594 4.323 30 40 IIEB COc1cc(/C=N/NC(=N)N)cc(Br)c1OCc1cccc2ccccc12 33362282 MZYDPINYIXUVKM-BHGWPJFGSA-N 427.302 4.007 30 40 IIEB C[C@@H](c1ccc([S@](C)=O)cc1)N(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 72311051 LCAMPDVOAOYIBZ-PEGYKEAPSA-N 429.611 4.258 30 40 IIEB C[C@@H](C(=O)N(C)C/C(O)=N/c1ccccc1C(F)(F)F)N1CCC[C@H](C(F)(F)F)C1 82067839 VKXJISJMEQXYTL-STQMWFEESA-N 439.400 4.415 30 40 IIEB CCCc1c/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n2c([nH]c3ccccc32)c1C#N 102864732 OQSPBSBGJLWTTG-BYNJWEBRSA-N 436.519 4.275 30 40 IIEB N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)sc2c1CCC2 806083 NYBBUZJLOXFDTK-UHFFFAOYSA-N 449.985 4.189 30 40 IIEB COc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1 8654666 VVSUPVBDQDOEAP-UHFFFAOYSA-N 448.548 4.345 30 40 IIEB aggregator COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc(OC)cc2)C1=O 9850526 QKXOPCJFTDMMAN-HBAVDNSESA-N 434.876 4.308 30 40 IIEB Cc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 13127316 MFYXMESXEURXRW-CQSZACIVSA-N 438.582 4.292 30 40 IIEB C=CCOc1c(Br)cc(/C=C2/SC(=S)NC2=O)cc1Br 17099366 PXJIXSWQGQJNBZ-UXBLZVDNSA-N 435.162 4.265 30 40 IIEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256149 GDTAUBMIMYVQRY-OAQYLSRUSA-N 446.551 4.485 30 40 IIEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc1 25898410 OJQLOMZTSHKKPB-QFIPXVFZSA-N 438.574 4.000 30 40 IIEB CSc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 102582316 WSBANJVIZRUDSD-MRPLLJTBSA-N 445.547 4.201 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102930054 FOCRADXRCIXICH-ZHHPLPSFSA-N 428.488 4.411 30 40 IIEB COc1cc(Br)c(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OC 408843355 DPPXUMRMRKOKIM-PXNMLYILSA-N 437.290 4.497 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC 408849789 ZBIYJDCAROQQOC-DEDYPNTBSA-N 434.492 4.106 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OCC)c1 409309097 BIRYHICUAQUQSD-UHFFFAOYSA-N 444.329 4.488 30 40 IIEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 6173519 UWERPTDULRJIFH-UNOMPAQXSA-N 441.505 4.256 30 40 IIEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 9289319 JPCBEVLCQBFFPG-MTJSOVHGSA-N 447.399 4.447 30 40 IIEB Cc1c(C)n(-c2ccccn2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 9410476 BYFCKICEYSMNMM-KBKYJPHKSA-N 431.887 4.284 30 40 IIEB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n3C)cc2C1 10440161 AFVGTNKCOSLVJQ-LHSJRXKWSA-N 431.631 4.205 30 40 IIEB C=CCN(CC=C)C(=O)Cn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 12062028 UWKOHLTZEQDHFE-HXUWFJFHSA-N 428.536 4.066 30 40 IIEB Cc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 13056033 SJBCUAHGDFWXMG-UHFFFAOYSA-N 433.339 4.119 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccccc1 13843579 LRZYJXAWMJQQBF-WELATPIXSA-N 435.530 4.082 30 40 IIEB CCOc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3nc(C)nn32)cc1 17096966 LBORTZRLSDYINY-UUOWRZLLSA-N 430.508 4.410 30 40 IIEB CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccc(Br)cc1 19927698 BXRYMFBNORQVMJ-UHFFFAOYSA-N 442.342 4.330 30 40 IIEB COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(F)cc2)cc(OC)c1OC 20519571 XAXIJIHVKCEAEV-UHFFFAOYSA-N 433.443 4.015 30 40 IIEB C=CCN(Cc1cccs1)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 32744752 GCPRBXSDDFWSFQ-UHFFFAOYSA-N 433.455 4.450 30 40 IIEB C=CCc1cc(/C=C2/C(=N)N3N=C(c4cccc(C)c4)SC3=NC2=O)cc(OC)c1O 37492527 QGYUBFUUIQRVBQ-GQZSXMDHSA-N 432.505 4.105 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 96319926 VBNCTIQQMQJBPW-JOGXUEJDSA-N 445.928 4.107 30 40 IIEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2 102550583 ZRPDKZKFJPKDFM-HOGKFDNTSA-N 447.512 4.184 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)=O 409322671 LFSJQAPYAVILCY-ZDUSSCGKSA-N 442.313 4.480 30 40 IIEB COc1cc2c3c(c1)[C@@](c1c(O)[nH]c4ccccc14)(C(C#N)C#N)C(=O)N3C(C)(C)C[C@@H]2C 2236704 CRGRALFVQJHCPO-RMKBEBRYSA-N 440.503 4.464 30 40 IIEB C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 9944565 INESBAHSMBGINR-INIZCTEOSA-N 448.658 4.198 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 13114303 MQCCJTMOQBRPCC-UHFFFAOYSA-N 447.542 4.369 30 40 IIEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14087963 HLTVNHCUSGZUQI-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1sc2c(c1C#N)CCCCC2 14129339 BEKQUSRWQSNFLD-LBPRGKRZSA-N 444.611 4.104 30 40 IIEB N#Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c(F)c1 17097924 YMMIVCQQOUYZCQ-UHFFFAOYSA-N 432.480 4.005 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 20133707 CWAYJLSAQWPHIG-HSZRJFAPSA-N 448.519 4.362 30 40 IIEB Cc1noc(C)c1CNc1c(S(=O)(=O)c2cccc(C#N)c2)cnc2cc(F)ccc12 71775320 BXIAEAMHQYEEEQ-UHFFFAOYSA-N 436.468 4.295 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 408702920 VPWPGOZCCMJYFH-FQEVSTJZSA-N 445.537 4.159 30 40 IIEB CC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408719186 LDSVYELFKLMNRY-SFHVURJKSA-N 431.857 4.357 30 40 IIEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O 409076305 AOAQTJUPXDDGCJ-RGEXLXHISA-N 437.517 4.223 30 40 IIEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1 2172705 YXMAEIYXVUEUOG-LJQANCHMSA-N 431.473 4.268 30 40 IIEB Cc1ccc(-n2nnnc2SCCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 8899134 SWWXCPRMVJXHEW-UHFFFAOYSA-N 438.582 4.294 30 40 IIEB CCCCCn1/c(=N/C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21 9158322 VLLQKUDJHDZZSN-SGWCAAJKSA-N 445.910 4.106 30 40 IIEB Cc1ccccc1-n1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccnc1 9545885 HXRYAUAERDOQOD-UHFFFAOYSA-N 432.534 4.302 30 40 IIEB C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 20061948 HPLOUBDDDBNIHO-UHFFFAOYSA-N 434.945 4.332 30 40 IIEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)cc(I)c1O 59463317 VMWYYPNVVWBQAJ-GIJQJNRQSA-N 439.278 4.451 30 40 IIEB COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl)OC 66088835 OPZPYAGTOHTTNO-SFHVURJKSA-N 436.291 4.191 30 40 IIEB CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC 100778798 KFSKGQMNDBLJHP-UHFFFAOYSA-N 431.492 4.154 30 40 IIEB biogenic CC(=O)c1cc(O)ccc1[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 108169571 XPQGGFWNVOJILS-NRFANRHFSA-N 426.509 4.454 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 218491546 XRVZLFYDNWBMDZ-CYBMUJFWSA-N 443.352 4.351 30 40 IIEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225669972 XAYKCJONAIAFOJ-XQBPLPMBSA-N 449.956 4.051 30 40 IIEB CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)C(=O)O1 252500381 SUFAQKOTUGNRPD-JURFCJIOSA-N 434.536 4.498 30 40 IIEB C=CCOc1cccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408586945 DEUWVOQVXVEWDT-CHATWHEDSA-N 434.495 4.478 30 40 IIEB C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409026141 HIQBBHIJGGYPIZ-SFHVURJKSA-N 449.532 4.338 30 40 IIEB N#Cc1ccc(C(=O)Nc2ccc(Br)cc2I)c(F)c1 624271 JDLPDFZWZXFJCE-UHFFFAOYSA-N 445.029 4.317 30 40 IIEB CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 8882222 OBJBDJICDWXETO-UHFFFAOYSA-N 426.538 4.357 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1 8920949 NCJFEDFWGLDTQJ-AYWGPLOBSA-N 448.519 4.205 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 8985969 DXHZDIMQKNIVPX-JBCNATCCSA-N 438.911 4.460 30 40 IIEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccccc1Br 9291448 FIAXKPRSMGXVAV-RGVLZGJSSA-N 425.315 4.269 30 40 IIEB C=CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCCc2ccccc21 9328740 NPVFLYGWCSLVIQ-UHFFFAOYSA-N 434.565 4.423 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1)C31CC1 13590393 CUNVENZMBSVNNL-ZDRWFOMCSA-N 437.293 4.240 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccc2)C1 19015870 IATCPHRXYJPKNV-MHZLTWQESA-N 426.564 4.271 30 40 IIEB CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1 20673927 UIMPIVHQLXPGTC-OAQYLSRUSA-N 447.583 4.171 30 40 IIEB COc1ccccc1[C@@H]1/C(=C(\O)c2cccs2)C(=O)C(=O)N1c1nnc(C(C)C)s1 102753336 OSSMYYWFZMFKQU-IBOXJLQUSA-N 441.534 4.358 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 102804077 WPPNJZNCSLPCHL-JBCNATCCSA-N 434.448 4.017 30 40 IIEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1O 408895541 ICNGKJODFZPURL-UHFFFAOYSA-N 432.314 4.207 30 40 IIEB C#CCOc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408931050 GLZSNFKWNRMLGL-HZHRSRAPSA-N 429.314 4.057 30 40 IIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1 409286223 ZHXKNMFKNMYCRL-UHFFFAOYSA-N 425.286 4.067 30 40 IIEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccccc1Br 409357763 JTJQEXBPBKCJPK-UHFFFAOYSA-N 437.297 4.154 30 40 IIEB O=C(C[N+]12CCC(CC1)[C@H](OC(=O)c1ccccc1)C2)c1ccc(Br)cc1 1799193 WIHBBLOJXUMORN-SSSUMRQXSA-N 429.334 4.098 30 40 IIEB O=[N+]([O-])c1ccccc1/C=N\Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 8872976 VBVPQGPZGLEJNH-UCQKPKSFSA-N 436.451 4.099 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(OC)c1 9601442 AEGRPWDMFGCMBP-KHUIZHDGSA-N 439.537 4.240 30 40 IIEB N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)COc2ccccc2)CC1 21799581 RHEOVBYZCFGIJD-DHZHZOJOSA-N 448.910 4.098 30 40 IIEB Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCCC#N)cc1 24767627 LIIOVVNMGOLUAU-XDJHFCHBSA-N 425.488 4.217 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 101287469 NIYMOVDIHRGABF-MOBKVPTQSA-N 430.435 4.412 30 40 IIEB C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1c(OC)cccc12 106549238 ZCGTXAQAUREEIX-SPEDKVCISA-N 444.940 4.238 30 40 IIEB CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br 408750564 OUANAIRYYYJVDG-WSVATBPTSA-N 444.083 4.360 30 40 IIEB Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)cc1 409263975 IWSIVGFJIMKACW-UWVJOHFNSA-N 442.107 4.346 30 40 IIEB CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1OC 409292427 SXCIKGKPKZNDOO-UHFFFAOYSA-N 430.302 4.011 30 40 IIEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1CCC1=CCCCC1 2416002 MEVPJYJKAQYTKZ-MUFRIFMGSA-N 449.518 4.462 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)cc1 2784381 VXXPITOKIIXKOI-OPAMFIHVSA-N 439.533 4.005 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC 8741400 QNPNZYIZUBBANC-FQEVSTJZSA-N 436.489 4.252 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(F)cc1 9270810 VUBVYMIXDCTQCN-LFVOPCPISA-N 445.560 4.053 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)SC1=S 9659333 DXKCBSGPTARSMW-RGEXLXHISA-N 442.518 4.440 30 40 IIEB CCOc1cc(/C=N/NC2=NC(=O)[C@H](C(C)C)S2)ccc1OC(=O)c1ccc(C)cc1 9846598 XDHLJVGCNBCFAR-AFEQLLIESA-N 439.537 4.190 30 40 IIEB Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc(O)c3ccccc3n1)[C@@H]1CCCCN21 13015619 YMNHSGMLOJCUGP-BKMJKUGQSA-N 436.519 4.206 30 40 IIEB S=C(N/N=C\c1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2 33542070 DHBVMLGLHNYHHQ-JAIQZWGSSA-N 439.366 4.058 30 40 IIEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1ccc(OC)cc1 100260178 SFFIJGRJXNTIDH-ZQRXGZGKSA-N 426.494 4.173 30 40 IIEB COC(=O)[C@@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C 118917154 LISLGICORSJAKO-NNPVUUHTSA-N 442.552 4.291 30 40 IIEB biogenic,in-vitro CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC 2069364 LIUFQKAWELDAKJ-FQEVSTJZSA-N 429.513 4.024 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccs1)c1ccc(Br)cc1 8715456 WNTLJTXVPRYBGN-WMLDXEAASA-N 448.338 4.268 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 9233567 JAMMAKZKGCTTMK-IBGZPJMESA-N 436.489 4.257 30 40 IIEB C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCN(C)C)c1 9328253 NIZQTUZJGWZCMX-QHCPKHFHSA-N 432.520 4.081 30 40 IIEB CCOC(=O)[C@@](NC(=O)Nc1ccc(F)c(Cl)c1)(OCC(F)(F)F)C(F)(F)F 12412217 LJRMJWVDSMUVRK-CYBMUJFWSA-N 440.699 4.001 30 40 IIEB COc1cc(Br)c(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1OC 12973044 PJBYIVVOTIPIQW-JXMROGBWSA-N 430.298 4.489 30 40 IIEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 13681848 ZFJFLMNHIGFOKF-XKZIYDEJSA-N 438.457 4.088 30 40 IIEB C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22110807 FPJNNUCIEUCTEE-UHFFFAOYSA-N 434.725 4.466 30 40 IIEB COc1ccc(N/N=C(\C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1 100720782 ZQVDNBHWHFCYCO-OEAKJJBVSA-N 429.192 4.240 30 40 IIEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1cccc(C(F)(F)F)c1 408537456 VOEBZERGPCZWSI-CQSZACIVSA-N 443.303 4.326 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Cl 409082633 QKTYTZCSALTJGS-ZENNRRHLSA-N 428.362 4.386 30 40 IIEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc2c(cc1Br)OCO2 409405246 NVFPIOGXARMNCH-UHFFFAOYSA-N 448.276 4.437 30 40 IIEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)s1 8740842 XDSPXANAEQGCBJ-IBGZPJMESA-N 435.505 4.417 30 40 IIEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1 9311475 UXTWOSPJPBMNJZ-LICLKQGHSA-N 432.885 4.094 30 40 IIEB Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9788908 ZFFNFWKNBLPHGF-AWEZNQCLSA-N 438.582 4.292 30 40 IIEB CCOC(=O)[C@](NC(=O)Nc1ccc(F)c(Cl)c1)(OCC(F)(F)F)C(F)(F)F 12412218 LJRMJWVDSMUVRK-ZDUSSCGKSA-N 440.699 4.001 30 40 IIEB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2ccccc2C#N)cc1OC 12549468 FRTHZVNVUKDBKW-IBGZPJMESA-N 447.516 4.394 30 40 IIEB COC(=O)[C@@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1cccc(Cl)c1 12950227 VFRAWMJCEOIWQR-HGFPGGDJSA-N 429.687 4.121 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O 19212827 MXGDRRGGMJTRFU-DEOSSOPVSA-N 439.559 4.386 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1 20289241 JQLWNMIZPBYERW-KOSHJBKYSA-N 448.563 4.320 30 40 IIEB Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C\c4ccccc4Cl)nc3c12 95101262 FTSVNUNWBPMJOJ-KALUYTGESA-N 431.887 4.284 30 40 IIEB C=CCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(Br)ccc21 100874304 GRWINMXXJQWRLO-VZCXRCSSSA-N 433.327 4.410 30 40 IIEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 102170060 GYFHQHTZZPLBBT-AYWGPLOBSA-N 436.552 4.095 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F 170072040 VOOWTEBJVJVUBL-HXUWFJFHSA-N 442.443 4.127 30 40 IIEB CC(=O)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C#N 225780412 JFHWSSWVGGDTBV-UHFFFAOYSA-N 433.291 4.477 30 40 IIEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)c1 408904082 DLIMDINCUPNJHF-DHDCSXOGSA-N 436.274 4.197 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 702714 BFBUYRHLWHHRIN-OAQYLSRUSA-N 437.423 4.214 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 702761 TUJOARYVVRFCBJ-FPOVZHCZSA-N 441.911 4.496 30 40 IIEB N#Cc1c(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)sc2c1CCCC2 3370875 MSBWYUVNUORZGX-UHFFFAOYSA-N 445.544 4.446 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccccc1 5847774 YVTMKYJETDMEKV-PSYZWBJOSA-N 429.501 4.270 30 40 IIEB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1 9254923 UIUNAOJMANTZFN-FMQWLBJXSA-N 432.455 4.084 30 40 IIEB Oc1ccc(Br)cc1/C=N/Nc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 12374762 SARUFNHBEJKGPA-UFFVCSGVSA-N 443.692 4.359 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccccc2-c2ccccc2C#N)c1 12735703 GSKUEBIAKRGKFQ-UHFFFAOYSA-N 449.532 4.214 30 40 IIEB COc1cc2cc(C#N)c(SCC(=O)Nc3nc4ccccc4s3)nc2cc1OC 35288743 GVKIAVLBFHTHMT-UHFFFAOYSA-N 436.518 4.464 30 40 IIEB C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1 48374544 FXHGJHSYUVIPFV-UHFFFAOYSA-N 442.566 4.045 30 40 IIEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(CC)CC)cc1 102875894 MXYMBQFQUWEDDM-HOGKFDNTSA-N 440.540 4.140 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102881675 JHLASRWUMFIZFY-AYWGPLOBSA-N 444.487 4.111 30 40 IIEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 253498701 MGAZFFQYKGEHGK-ZKWMMZAPSA-N 446.584 4.386 30 40 IIEB biogenic COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC 1531219120 GZDLHKYHMQOYFK-FMCGGJTJSA-N 444.329 4.356 30 40 IIEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1F 988936 FDSQAQJGYKJUMH-HNNXBMFYSA-N 438.293 4.079 30 40 IIEB C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2scc(-c3ccco3)c2c1=O 2725803 NMAUFKPNPSIWOB-NRFANRHFSA-N 442.566 4.051 30 40 IIEB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 8743647 GSHBFWKLINUSPM-WKULSOCRSA-N 438.466 4.118 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)o1 8845847 LTEONIDLDAZDQN-QRQCRPRQSA-N 430.460 4.085 30 40 IIEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1 8900735 LRQZCLZXKKDOLO-UHFFFAOYSA-N 430.913 4.244 30 40 IIEB COc1cc(C(=O)Oc2cc(C)c3c(c2)O/C(=C\c2ccncc2)C3=O)cc(OC)c1OC 9409959 OHPGIGJFCNDSSG-GRSHGNNSSA-N 447.443 4.251 30 40 IIEB COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(OC)c1OC 9560084 HFZHNEBLNBZQDO-XJKSGUPXSA-N 441.911 4.370 30 40 IIEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1 16750736 OBVBFYISFICSMS-HSZRJFAPSA-N 432.520 4.163 30 40 IIEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@@H](O)CN1CCOCC1 19830860 HXLYOZQOJUTWTR-SFHVURJKSA-N 437.590 4.134 30 40 IIEB N#Cc1ncc(C(F)(F)F)cc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20389061 UZXCOJFCJJSBDK-UHFFFAOYSA-N 435.759 4.366 30 40 IIEB CCOc1ccc(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)cc1 21539908 DIAHFOLURJDFRM-UHFFFAOYSA-N 425.536 4.389 30 40 IIEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)C1 36427631 WRUPKMHBDWBHDQ-MRUHUIDDSA-N 438.528 4.290 30 40 IIEB C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OCC)cc1OC 79189187 XWTKNCJWGBWCGN-NZQKXSOJSA-N 436.460 4.213 30 40 IIEB biogenic O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102862348 VOGGFPZRWWSBAY-YDJIHCHBSA-N 445.387 4.129 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 102871193 GNBBUTWJHHHHRR-MOBKVPTQSA-N 448.475 4.407 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(F)cc2)c1 170064993 ZMKZEHDTFJBQMD-NRFANRHFSA-N 427.472 4.228 30 40 IIEB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(CC#N)cc4)ccc32)cc1 226090212 QYBUDLWVDXHSPE-UHFFFAOYSA-N 431.517 4.065 30 40 IIEB CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408963466 ZQAZBTKQVKBEAK-DEDYPNTBSA-N 440.521 4.227 30 40 IIEB C=C(C)COc1ccc2c(C)c(CC(=O)NC3CC(C)(C)NC(C)(C)C3)c(=O)oc2c1 9183683 XAEGGCXKLHIGIX-UHFFFAOYSA-N 426.557 4.024 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1OC 9234333 CNFKKBZASJFWES-JOCHJYFZSA-N 448.450 4.016 30 40 IIEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CC(=O)Nc2ccccc21 9491952 QRUOTLQYSJKOFJ-UHFFFAOYSA-N 438.940 4.467 30 40 IIEB COc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)ccc1OCC#N 10130392 PXJHNMRUXFVQRN-BOPFTXTBSA-N 444.310 4.252 30 40 IIEB Cc1cccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)c1C 13572591 FZERYFPKWPLMHG-QFIPXVFZSA-N 442.475 4.445 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccc(F)cc5)nc4c32)cc1 13574328 AXEHMAWZXHUYRK-FQEVSTJZSA-N 442.450 4.470 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 19880545 RVBRCTZLHOTVHC-UUOWRZLLSA-N 431.488 4.340 30 40 IIEB C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 25207585 VGXCHVYKRGPMMU-MRXNPFEDSA-N 446.623 4.090 30 40 IIEB COc1ccccc1NC(=O)COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1 30902166 LKBNVSJNVDQSCU-IWIPYMOSSA-N 434.521 4.033 30 40 IIEB C=CCn1c(S[C@@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(OC)cc1 32072062 QAISVHPHONNPOQ-HXUWFJFHSA-N 437.521 4.057 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 102771219 RQUDILXSBYUZPA-IYGWJSLMSA-N 440.499 4.069 30 40 IIEB O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1cc(C(F)(F)F)ccc1-n1cncn1 102854315 WRHBAFSIGXDIBW-UHFFFAOYSA-N 436.262 4.163 30 40 IIEB Cc1ccc(N/N=C2/C(=O)N(c3ccccc3)C(=S)N(c3ccccc3C)C2=O)cc1 104142380 QFCSQLYOGAWQTC-QLYXXIJNSA-N 428.517 4.436 30 40 IIEB C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 409100138 SRAALFRXTRUMNY-CPNJWEJPSA-N 438.505 4.243 30 40 IIEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2cccc(C)c2)c(OC)c1 409143035 YQPFZZLCGVFXFG-UHFFFAOYSA-N 441.487 4.377 30 40 IIEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2Cl)c1=O 3291866 WPQLKSFQXJUVGK-UHFFFAOYSA-N 429.657 4.062 30 40 IIEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SCC)nc(=O)c32)cc1 4194189 FVHCKCJAYWMBTR-QGZVFWFLSA-N 425.554 4.481 30 40 IIEB COc1ccc2ccccc2c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8427185 QDVNEPDFCXTRND-NLRVBDNBSA-N 445.571 4.460 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 8738450 DFBUIBPTKYLAMI-NRFANRHFSA-N 434.448 4.173 30 40 IIEB Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)c1C#N 9223087 VWAUYDMQIBEWEA-UHFFFAOYSA-N 446.557 4.486 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1OC 9234329 CNFKKBZASJFWES-QFIPXVFZSA-N 448.450 4.016 30 40 IIEB O=C(/C=C/c1ccc(-c2ccccc2F)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12735218 UYXTZOHITXXTNU-YRNVUSSQSA-N 441.480 4.003 30 40 IIEB Cc1oc(C)c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c1C 16698512 QRJQSEDTFKLRPG-UHFFFAOYSA-N 437.471 4.478 30 40 IIEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1 17282096 NHICBZIRJCVPGF-YZNZPZSRSA-N 431.901 4.018 30 40 IIEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256153 GDTAUBMIMYVQRY-NRFANRHFSA-N 446.551 4.485 30 40 IIEB C=CCN1C(=O)c2ccc(C(=O)N(Cc3ccc(CC)cc3)Cc3cccnc3)cc2C1=O 32505158 KMIFZPVANHFLID-UHFFFAOYSA-N 439.515 4.269 30 40 IIEB N#Cc1cccc(NC(=O)c2ccc(N3CCO[C@@H](c4ccc(F)cc4)C3)c([N+](=O)[O-])c2)c1 32829559 YVMXQKHNXCUARW-HSZRJFAPSA-N 446.438 4.436 30 40 IIEB O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 59490104 JYBMZTGPIMJCMQ-UHFFFAOYSA-N 439.471 4.384 30 40 IIEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(O)c2)cc1 102369004 OJBFXYGQGUGZJC-AYWGPLOBSA-N 444.487 4.196 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1 102563177 WQBGYEMABGEJMZ-MRJHHRETSA-N 430.416 4.230 30 40 IIEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 408894617 ILNNJDAXKJXYFI-CIAFOILYSA-N 437.368 4.436 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccccc4)nc3c1[C@@H]2c1ccco1 9429805 KMRLMMIYKNJZOC-OAQYLSRUSA-N 442.475 4.464 30 40 IIEB Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(SCCC(=O)O)C(=O)c3ccccc32)cc1C 11691577 LJGFUFSVJLYJME-PTGBLXJZSA-N 443.546 4.078 30 40 IIEB COc1c2c(cc3c1[C@@H](C/C(Cc1ccc(OC(C)C)cc1)=N/O)N(C)CC3)OCO2 33933797 GDGOCISBYQZCJR-VXCWRXKNSA-N 426.513 4.203 30 40 IIEB biogenic O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1 101069983 LXWSVPRYNODBAU-DLBSFMOSSA-N 448.338 4.111 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102537266 NCSBURCBPZDFQH-AYWGPLOBSA-N 445.519 4.184 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1 102861432 XBEKZEYAKXPQJK-SEYKGGGTSA-N 448.563 4.164 30 40 IIEB C/N=C1\S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)OC)CCCC4)c2C)C(=O)N1C 408766753 GBDCNKYMOOQDKQ-ROOOYGDVSA-N 443.594 4.353 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)c(OC)c1 408843966 OFAZBDCDEBTXAH-LJQANCHMSA-N 439.895 4.489 30 40 IIEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1 409006754 LGFAZFCVVDLUGP-HKWRFOASSA-N 449.528 4.421 30 40 IIEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCC3)c3c(CC)cccc23)C1=O 409123121 DXQBDTCRTGMXPI-MOSHPQCFSA-N 437.565 4.485 30 40 IIEB CCOc1ccc(/N=C2/S[C@@H](Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 409145787 PRBSBXKFHJANOX-TWMRLEJJSA-N 444.553 4.305 30 40 IIEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1 409362867 TWAYGJQDGYPOGW-UHFFFAOYSA-N 442.585 4.445 30 40 IIEB N#Cc1cc(S(=O)(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)ccc1Cl 608875235 JHVQPGVWGOAAIB-UHFFFAOYSA-N 428.779 4.081 30 40 IIEB COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)ccc1O 1081801651 GUAZEPXKIYFEMK-QQZPLFJDSA-N 444.439 4.467 30 40 IIEB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)c(C#N)c1C 2657274 MAMPCWZIZPRLFP-SOFGYWHQSA-N 436.436 4.367 30 40 IIEB COC(=O)c1cc(C(=O)[C@@H](C#N)c2nc3ccc(C(F)(F)F)cc3s2)cc([N+](=O)[O-])c1 3255196 XPZCBGPYXIVQKK-CYBMUJFWSA-N 449.366 4.500 30 40 IIEB N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 14117739 KEALUXWYQMQJEN-UHFFFAOYSA-N 443.887 4.082 30 40 IIEB C[C@H]1CN(Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@@H](C)C/C1=N/O 14944629 VATANKJRNTVBNT-IIYYGPOJSA-N 435.553 4.260 30 40 IIEB C=CCOc1c(Br)cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC 16195400 VNXQLJABBGROEN-UHFFFAOYSA-N 436.306 4.132 30 40 IIEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(F)c1F 17094739 CENTXIHARFKBQY-UHFFFAOYSA-N 426.313 4.397 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2sccc2C)cc1OC 18197299 QEMVYAJREAOCLN-DJJJIMSYSA-N 437.521 4.461 30 40 IIEB O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1)N1CCCCC1 27019228 PIGDYGJNNMBMJR-PXLXIMEGSA-N 426.567 4.431 30 40 IIEB N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCN1CCOCC1 32594058 YYARIKDFEWVMRZ-UHFFFAOYSA-N 438.915 4.190 30 40 IIEB N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCC(C(=O)N2CCCCCC2)CC1 40149447 RWGBMNYSCZFTHI-UHFFFAOYSA-N 428.483 4.327 30 40 IIEB CCCCCCCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccccc1 98000452 XLYHLNVORVAILU-XZOQPEGZSA-N 447.597 4.279 30 40 IIEB O=[N+]([O-])c1ccc(COc2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408937038 HNXZNTKATAPUIM-MTJSOVHGSA-N 437.368 4.436 30 40 IIEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(C)cc1 409077729 FPTLPXCUTVBKBV-FYJGNVAPSA-N 436.533 4.418 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-] 1531282121 KGEDCOJLYZNXRH-OVMKCGGTSA-N 429.274 4.463 30 40 IIEB Cc1ccc(C)c(Nc2nc(N/N=C/c3ccccc3Cl)nc(N3CCOCC3)n2)c1 6244726 ACTGDSUNNPOPIF-ZVHZXABRSA-N 437.935 4.168 30 40 IIEB CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 9699218 VBSALCCWOLTBSX-KRWDZBQOSA-N 447.564 4.272 30 40 IIEB C=CCN1C(=S)N(c2cccc(F)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 14943646 NNUOCHAVVLWNGS-HXUWFJFHSA-N 441.528 4.131 30 40 IIEB COc1ccc(N2C(=O)/C(=N\Nc3ccccc3)C(=O)N(c3ccccc3C)C2=S)cc1 16973738 OEGNIRBJYFDRHK-YYADALCUSA-N 444.516 4.136 30 40 IIEB COC(=O)c1c(C)nc2ccn(-c3ccccc3C#N)c(=O)c2c1-c1ccc(OC)cc1 19819307 WEALNYDMHPCGMN-UHFFFAOYSA-N 425.444 4.028 30 40 IIEB C=CCn1c(-c2ccoc2C)nn(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c1=S 24972727 AQOJPNVQPVJESY-UHFFFAOYSA-N 437.569 4.151 30 40 IIEB COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 38191162 JOMAEHBZUXNYRX-YYQNUYAYSA-N 448.556 4.159 30 40 IIEB CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](O)c1ccccc1 98000453 XLYHLNVORVAILU-PKTZIBPZSA-N 447.597 4.279 30 40 IIEB C=CCN(C(=S)Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1=O 101211457 FJPSBQRLGHAQKI-LJQANCHMSA-N 427.957 4.419 30 40 IIEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2C)cc1Cl 408590250 OJIOWGTXNZUHAZ-IURKVYRISA-N 433.939 4.443 30 40 IIEB C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 408626323 WMDMIRZVUXHZNT-UHFFFAOYSA-N 440.496 4.225 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409328127 PGNNNUZAAXRNLV-SFHVURJKSA-N 449.580 4.303 30 40 IIEB CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C 584578836 CLEXYFLHGFJONT-WZJLDREPSA-N 425.613 4.181 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)CSc2ccc(F)cc2)n(-c2ccccc2)c1C 10190801 IHHFNFJKGLFWQP-UHFFFAOYSA-N 437.496 4.379 30 40 IIEB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1 17918471 OQFXPWWGOKBFJV-APPAOHSRSA-N 439.537 4.070 30 40 IIEB N#Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O 24990452 KFHXYQMRWNBUIV-UHFFFAOYSA-N 432.789 4.093 30 40 IIEB N#C[C@H](c1nc2ccccc2nc1NCCc1ccccc1)S(=O)(=O)c1ccc(F)cc1 32828682 NCCOTKXPUDQJSH-JOCHJYFZSA-N 446.507 4.462 30 40 IIEB Cc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C 101650956 SSZZCFXWESDIQQ-UFIXSJTLSA-N 432.889 4.147 30 40 IIEB COc1cc(C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@@]3(C)C[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 103137853 PIQUYFLQHCNSEL-GGJIHBKKSA-N 448.556 4.159 30 40 IIEB N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 107902960 QXPVJWINYAUBGO-SMFBRBSGSA-N 434.499 4.092 30 40 IIEB CCCCCCCCOc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O 408539163 UKNFPNRGIGWWKF-UHFFFAOYSA-N 439.375 4.103 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C(=O)NC1=S 408902385 IFAYGCVUZVKVMZ-OQLLNIDSSA-N 434.348 4.214 30 40 IIEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 2055135 JOTUOPGQKHAIIW-LJQANCHMSA-N 432.314 4.155 30 40 IIEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1O 9484420 JITRCYJDYGHDSV-OAQYLSRUSA-N 445.519 4.471 30 40 IIEB C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CC(C)C 11718022 WBWFPZCHPOGQAA-UHFFFAOYSA-N 443.038 4.476 30 40 IIEB CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1cccc([N+](=O)[O-])c1 17017173 LXBKHHZWKBWMCD-FQEVSTJZSA-N 431.452 4.492 30 40 IIEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2)nc1C 17160290 DERGDDRHXTXPLC-MRXNPFEDSA-N 438.461 4.004 30 40 IIEB O=C1/C(=N\c2ccc(F)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 20158680 BQMFNMQHRQWCPM-FVDSYPCUSA-N 428.511 4.068 30 40 IIEB C=CCN(c1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1)S(C)(=O)=O 30849946 FQMZISYZPGWNDF-DEOSSOPVSA-N 434.561 4.466 30 40 IIEB COc1ccc(NC(=S)NCCNc2nc3c(C)c(C)ccc3cc2C#N)c(OC)c1 35291980 SDTGBABVPJUKHQ-UHFFFAOYSA-N 435.553 4.139 30 40 IIEB CCCn1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c2ccccc21 58024019 ZODJXEJATALRNJ-UHFFFAOYSA-N 444.514 4.193 30 40 IIEB COC(=O)N1CCc2ccc(Br)cc2[C@H]1C(=O)Nc1cc(Cl)ccc1C#N 77200080 WQEDOVCNUVBBBI-KRWDZBQOSA-N 448.704 4.278 30 40 IIEB CCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1 96737185 ISUAQTOMNJDSOY-RSTPCFTMSA-N 427.526 4.074 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Br)cc2)no1 101069990 SVKXUIDJMQRSAQ-IBOXJLQUSA-N 445.294 4.433 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)c1 101314112 OUVONPKZYAGRGL-JBCNATCCSA-N 440.565 4.076 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 102512059 WTGJDZASVJNKNH-LFVOPCPISA-N 436.489 4.100 30 40 IIEB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cccc(C#N)c3)ccc(=O)n1C2 4237500 XBFMUTMRLZJBTP-AZUAARDMSA-N 440.503 4.047 30 40 IIEB biogenic,in-vitro COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)s1 4762792 SWHITKPZRGUPDY-OELQTJDKSA-N 443.565 4.155 30 40 IIEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1cc([N+](=O)[O-])ccc1Cl 8767228 WUXFZABCOQIPQX-UHFFFAOYSA-N 428.832 4.135 30 40 IIEB CNc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] 9509010 IYDKCLFOKWOJSV-NTUHNPAUSA-N 443.525 4.097 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(SC(F)(F)F)cc1 12987136 KMAUERGFFHAMQE-UHFFFAOYSA-N 443.472 4.021 30 40 IIEB O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18195716 OTAOQZFYBOAZTB-SFHVURJKSA-N 436.309 4.493 30 40 IIEB C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccc(F)c2)C1 19014214 MQJYEAZOTFRNFO-HHHXNRCGSA-N 427.523 4.072 30 40 IIEB CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 19314794 IIAMQFIIWCYEIO-SFHVURJKSA-N 448.313 4.099 30 40 IIEB C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCc4ccco4)c3)c(=O)c2c1 20734099 LNCUNQSFOBRQHZ-UHFFFAOYSA-N 443.503 4.215 30 40 IIEB C/N=C1\S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C(=O)N1C 110184879 BAQQDPIRIYPZIQ-PLISCHTNSA-N 433.892 4.029 30 40 IIEB COc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)c2c(OC)cccc12 2254827 LVIXFDNTXGSJKY-OVVQPSECSA-N 444.535 4.290 30 40 IIEB C=C(C[C@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@H]1CC=C(C)CC1 2503871 CYPGCXPAVMIZPQ-LPHOPBHVSA-N 431.476 4.132 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(C)cc1 14082400 GCBUZFASAOJMOB-UHFFFAOYSA-N 436.537 4.347 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC(C)C)cc1 20219460 IUDUWMWVNWGZJC-JOCHJYFZSA-N 440.540 4.295 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)cc1 23437702 OTUNIKKUYZPCPA-UHFFFAOYSA-N 433.515 4.126 30 40 IIEB O=S(=O)(Cc1noc2ccccc12)/N=C(O)/C=C/c1ccc(OCc2ccccn2)cc1 40153194 YBHIXWLYNOIKTB-JLHYYAGUSA-N 449.488 4.302 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccco3)ccc2O1 102771513 ANZWUJNJHGAJTQ-LEQIOXTRSA-N 429.472 4.267 30 40 IIEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408930125 SJAVHVSUBXTGRH-DOGHIQQUSA-N 427.482 4.104 30 40 IIEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C(C)C)c(OC)cc2C)S1 409090407 PIKHIUGSJIMNEQ-PDGQHHTCSA-N 431.554 4.475 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S 3030876 SMDDYCUUJLSDCI-YHYXMXQVSA-N 435.162 4.304 30 40 IIEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 3073702 JOVBLBVPFDTGNS-OAQYLSRUSA-N 441.524 4.046 30 40 IIEB COc1ccc(NC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cc1 8988206 ZXXLRWTVLJEUCH-UHFFFAOYSA-N 432.505 4.253 30 40 IIEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9349900 DDKBTICIHPIHDP-JOCHJYFZSA-N 448.475 4.482 30 40 IIEB C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2sc(CC)cc2c1=O 9508178 QDUZBDRUSUGFMA-LJQANCHMSA-N 439.606 4.492 30 40 IIEB Cc1ccc(NC(=O)CN2C(=O)/C(=N\Nc3nc4ccccc4s3)c3ccccc32)cc1 13550321 KKTZTIRCAMQBER-QYQHSDTDSA-N 441.516 4.406 30 40 IIEB Cc1ccc(CCCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1 40140723 WMBTXGGBLOFCMJ-UHFFFAOYSA-N 427.570 4.207 30 40 IIEB Cc1noc(C)c1CN(C)CCC(=O)N(Cc1ccc(C#N)cc1)Cc1cccc(F)c1 95456834 RUJZHYZNBHEVCL-UHFFFAOYSA-N 434.515 4.353 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 101288229 VMUWWNDWSDNALK-MRJHHRETSA-N 432.501 4.330 30 40 IIEB C=CCn1c(SCC(=O)N(C)CCOc2ccc(Cl)cc2)nnc1-c1ccoc1C 12998797 PYRAYSKUUZEYAK-UHFFFAOYSA-N 446.960 4.315 30 40 IIEB Cc1c(C#N)c(NC(=O)CN[C@@H](C)c2ccc3c(c2)CCCC3)n(C[C@H]2CCCO2)c1C 14165269 BHCKVAFRQICGSI-FDDCHVKYSA-N 434.584 4.324 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccc(F)cc1 20309102 GZNJCDWFDAVDAX-JOCHJYFZSA-N 448.494 4.215 30 40 IIEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCC[C@H]3C)C2=O)cc(OC)c1OC 20624315 UAOOACARZZJCKB-UWOKGBPVSA-N 439.508 4.409 30 40 IIEB biogenic CCCn1c(SCCC(=O)Nc2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCC3 24757046 WAVAHEOHUUIOJE-UHFFFAOYSA-N 438.578 4.349 30 40 IIEB CC1(C)Cc2nc(OCC(=O)NC(c3ccccc3)c3ccccc3)c(C#N)cc2CO1 32072827 DJTCIIHSWDFCGG-UHFFFAOYSA-N 427.504 4.089 30 40 IIEB COCc1cc(C)nc(N/N=C\c2ccc(Oc3nc(Cl)ncc3F)cc2)c1C#N 34780993 GTSTWGBWMLVGFF-MWYAZZEHSA-N 426.839 4.229 30 40 IIEB COc1ccccc1NC(=O)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1 35313836 JNMVEXUYNMZBMP-UHFFFAOYSA-N 429.524 4.476 30 40 IIEB C#CCOc1c(Cl)cc(CNC2(c3noc(CN(CC)CC)n3)CCCC2)cc1OC 72302071 RYKNWQRQRFDDPM-UHFFFAOYSA-N 446.979 4.145 30 40 IIEB C[C@H](Oc1ccccc1C#N)C(=O)OCc1cnn(Cc2ccc(Br)cc2)c1 78805964 VBLKQVAIGGAKOD-HNNXBMFYSA-N 440.297 4.076 30 40 IIEB Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)c(Cl)c3)C2=O)c1 408538189 ZBXZPBYMORSFHO-ZDUSSCGKSA-N 434.677 4.012 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1 408718880 RYUUGZIFECIEHF-OKAAUACXSA-N 430.504 4.195 30 40 IIEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl 408811762 WGZNVGBEKSURNZ-MDWZMJQESA-N 449.677 4.325 30 40 IIEB COC(=O)Cn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409401620 DONZYWSAPUVGFW-UHFFFAOYSA-N 436.471 4.073 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(O)cc1)c1cc2ccccc2o1 702959 ATFCHVLACRCXAN-QFIPXVFZSA-N 443.459 4.004 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 872717 MLQBHOYBDZTDIK-CMJOXMDJSA-N 439.533 4.300 30 40 IIEB COc1ccc(/N=C2\S/C(=C\c3c(C)n(CC(=O)O)c4ccccc34)C(=O)N2C)cc1 2175962 IYLJRXISUFRWQC-YVOCRCSPSA-N 435.505 4.277 30 40 IIEB COc1cc(/C=N/n2c(C)nnc2S)cc(Br)c1OCc1ccccc1 8779568 HGTCZTUFBOKPAM-KEBDBYFISA-N 433.331 4.108 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9236441 ZEFKGLOCUJHFKV-HSZRJFAPSA-N 443.503 4.117 30 40 IIEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C#N)cc2)c1 9349344 OAVSEMCXKBROHW-UHFFFAOYSA-N 439.924 4.285 30 40 IIEB COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)cc1OC 12614156 GYEQRFCAKMQTFI-UHFFFAOYSA-N 430.873 4.010 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1C 102863319 CURLXSAHDHKGQA-ZHHPLPSFSA-N 436.552 4.157 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1Cl 102890944 HMSFFTLRTBFXHC-LFVOPCPISA-N 442.830 4.410 30 40 IIEB CCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I 408904504 KMOWLGABAUSCGZ-KGENOOAVSA-N 436.293 4.277 30 40 IIEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C(=O)N1CC 408928661 CZYWLBINEWEVQK-CPWICGBGSA-N 431.341 4.247 30 40 IIEB COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCC(=O)Nc1ccccc1 408931377 KVVADKGEHHIZHK-OVVQPSECSA-N 445.519 4.300 30 40 IIEB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 409232521 QOQLVOFLXPWTBY-FYJGNVAPSA-N 438.505 4.219 30 40 IIEB CCCC(=NC1=N[C](c2ccc(NC(=O)NCC)c(OC)c2)NC=C1C)c1cccnc1 1560403860 ZGPLBALMJXZBMH-UHFFFAOYSA-N 433.536 4.264 30 40 IIEB N#Cc1cc(Br)cc(Br)c1NC(=O)Nc1ccccc1C(=O)O 3851513 NHFSDWQKEAQMPI-UHFFFAOYSA-N 439.063 4.425 30 40 IIEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1Cl 16732491 QCLDTPSRZDCROZ-HXUWFJFHSA-N 429.900 4.354 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)Nc3ccc4oc(C(F)(F)F)nc4c3)CC2)cc1 58315576 BIGQFCKXEFXHOD-UHFFFAOYSA-N 429.402 4.068 30 40 IIEB CCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1 103404929 MZVXXLMWIGJEFL-AAJFVQQISA-N 440.499 4.389 30 40 IIEB CCOC(=O)COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OC 409200010 GQEUNBFKYCMRNY-UDWIEESQSA-N 440.521 4.146 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccs1)c1ccc(Br)cc1 8715458 WNTLJTXVPRYBGN-RHSMWYFYSA-N 448.338 4.268 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 24192956 GRYSOEOOKRZYEF-HSZRJFAPSA-N 446.503 4.138 30 40 IIEB COc1ccc(CCc2n[nH]c(/N=C(\O)Cc3c(C)nn(-c4ccccc4)c3C)n2)cc1 95472251 WPKOUMXPETVLQF-UHFFFAOYSA-N 430.512 4.232 30 40 IIEB CCCCCn1/c(=N\C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3ccccc3nc21 102920575 ZEWDGHVOOGFBNP-FAJYDZGRSA-N 439.519 4.069 30 40 IIEB Cc1ccc(N2C(=O)[C@@H](/C=N\N(c3ccccc3)c3ccccc3)C(=O)NC2=S)cc1 408759513 GINGRMROZGHZHA-QAEYNFOBSA-N 428.517 4.183 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O 2618978 UGGNDVSXEWTXCC-GFCCVEGCSA-N 444.900 4.263 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3)nnc12 3295896 AMGUFVOUFYUKTG-CYBMUJFWSA-N 439.928 4.003 30 40 IIEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1cccc(Cl)c1 9019115 DRPWNMIZLMVSHV-UHFFFAOYSA-N 437.908 4.411 30 40 IIEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O 9464756 KBDLAHYXLYWDJL-CYBMUJFWSA-N 430.847 4.393 30 40 IIEB N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21 16034127 KNIHQJGNRLERTR-VXNXHJTFSA-N 447.454 4.274 30 40 IIEB CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 19314797 IIAMQFIIWCYEIO-GOSISDBHSA-N 448.313 4.099 30 40 IIEB Cc1nc(SCc2nc3ccccc3c(=O)[nH]2)c(C#N)cc1C(=O)Nc1ccccc1 31741848 VSKKRUORADHJCS-UHFFFAOYSA-N 427.489 4.043 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)NC1(C#N)CCCCC1)CC2 35414375 SUCYWUHVSAARIF-QHCPKHFHSA-N 439.581 4.055 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102930057 FOCRADXRCIXICH-AYWGPLOBSA-N 428.488 4.411 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1OC 104124216 QOAVIKVRZRWZRO-MOBKVPTQSA-N 433.435 4.469 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 408808476 JBPVZXTXOLQGQH-XSFVSMFZSA-N 444.874 4.480 30 40 IIEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 409095379 CGBDGRBNOAGWLP-YRNVUSSQSA-N 433.121 4.443 30 40 IIEB CCc1c(C)sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)c1C#N 2498191 CSZUEBOBPUBABY-UHFFFAOYSA-N 440.323 4.085 30 40 IIEB N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 3324907 NLXFUIVCXRQZHO-UHFFFAOYSA-N 444.491 4.186 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc(CC)cc2c1=O 3435813 BELAVUBPRBEWHR-UHFFFAOYSA-N 445.610 4.246 30 40 IIEB Cc1cc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n2c(nc3ccccc32)c1C#N 8746299 SMPWYRMXVNNYRD-HNNXBMFYSA-N 444.516 4.193 30 40 IIEB C=CCN1C(=O)[C@H](Cc2ccc(OCC)cc2)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 8765847 KIWQRUWRXVYZPQ-IQZBWDKASA-N 438.509 4.056 30 40 IIEB C=C(Br)Cn1c([C@H]2CC(=O)N(c3cccc(OC)c3)C2)nc2ccccc21 8871382 LFRQRKQTIRRNSW-HNNXBMFYSA-N 426.314 4.474 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)ccc1O 8926695 RGHXAWKNEWSFCG-HXUWFJFHSA-N 445.899 4.059 30 40 IIEB CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@H](Sc1ccccc1)/C2=N\OC(C)=O 9943190 YUIDIOPDAPTYIF-FVOSJULTSA-N 446.550 4.258 30 40 IIEB COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c2C#N)cc1 12420965 OXMQVCROPVEQIS-UHFFFAOYSA-N 449.923 4.467 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 18069364 UPNLXBDLOHJOEP-JOCHJYFZSA-N 448.450 4.016 30 40 IIEB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 19638509 FEZMOVFHKBVVPK-FQEVSTJZSA-N 443.540 4.268 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 20231387 RFOKUWWZVYKJAN-OAQYLSRUSA-N 440.565 4.233 30 40 IIEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2cc(C)ccc21 32070387 HBNPDQGRSXUQJM-DEOSSOPVSA-N 439.500 4.048 30 40 IIEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1 102863204 IGYSWBCXRYOBPV-JBCNATCCSA-N 434.879 4.366 30 40 IIEB CC/N=C1/S/C(=C/c2ccc(OCC)c(I)c2)C(=O)N1CC 408930222 UHHRQLKGZNXHKX-WVTXTPTHSA-N 430.311 4.002 30 40 IIEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 409284745 VWVPHOXLIQJQBE-UHFFFAOYSA-N 436.468 4.252 30 40 IIEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(CC=C)C2=O)cc1OCC 409345250 KYCQZHHGJAJAMB-RVDMUPIBSA-N 438.368 4.247 30 40 IIEB N#Cc1ccccc1COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409404019 BKRDXLPHHSAQIJ-QSCAOHDJSA-N 447.494 4.431 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC#N)c2ccccc12 1531340938 ZYIZCQOFTGLCSA-DHRITJCHSA-N 448.324 4.472 30 40 IIEB N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 2434071 LRHJBFSYXMNCTB-UHFFFAOYSA-N 438.487 4.417 30 40 IIEB CCOc1c(I)cc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC 8813848 ULQSMBVZXBRLKR-VXLYETTFSA-N 436.253 4.021 30 40 IIEB Cc1cc(C)cc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)c1 12734675 DHMFVFKBIMKJMH-UHFFFAOYSA-N 437.503 4.131 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 16733179 BZIGDSLGKFUHQL-UNMCSNQZSA-N 437.467 4.148 30 40 IIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)nc1C 17180320 VJFOVDJYXSKPNH-OAHLLOKOSA-N 440.502 4.083 30 40 IIEB Cc1n[nH]c2c1[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18199366 PGNQMTDTFXWNTR-LHSJRXKWSA-N 435.505 4.201 30 40 IIEB C=CCN1CCN(C(=O)c2ccccc2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O 19015664 YHFWKLKPJLOTPT-XMMPIXPASA-N 425.532 4.078 30 40 IIEB Cc1ccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1C 35311340 UIKHWRZGDYTSMT-UHFFFAOYSA-N 433.537 4.241 30 40 IIEB O=C(Nc1ccc(NC(=O)[C@@](F)(Cl)C(F)(F)F)cc1)[C@](F)(Cl)C(F)(F)F 102061821 WZVREIUIWNWSLU-AOOOYVTPSA-N 433.082 4.497 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc(OC)c2)c1 169939256 QGOCLQIIUJSZTJ-JOCHJYFZSA-N 439.508 4.097 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1Cl 409133189 MWUAGKRWLZIBNS-WJDWOHSUSA-N 431.300 4.406 30 40 IIEB O=C(COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccccc1 409251483 QRBNDIFNFPVQME-UHFFFAOYSA-N 442.515 4.405 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 2788700 JHWUXJRPFXCSRL-AOMKIAJQSA-N 441.524 4.438 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccncc1 3363058 YTPKOHALIQDOGU-UHFFFAOYSA-N 429.933 4.227 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 9456890 AZRDGLFDFWPOEP-QHCPKHFHSA-N 427.456 4.236 30 40 IIEB Oc1c(Br)cc(/C=N/N=C(/S)NCc2ccccc2)cc1Br 11903692 GYTSYXOLGQRIBH-DJKKODMXSA-N 443.164 4.327 30 40 IIEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1 13424066 DMUWZDLKVFURED-JOGXUEJDSA-N 445.928 4.107 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccnc1 13514382 HLEYUAPBXGXZJI-UHFFFAOYSA-N 430.331 4.019 30 40 IIEB COc1cc(/C=N/Nc2ccc(C#N)cc2)cc(I)c1OC(C)C 13915140 MKHCAQVCNXSPGZ-SRZZPIQSSA-N 435.265 4.405 30 40 IIEB COc1cccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c1OC(C)C 14011479 FAEQAAMUDQZNJD-JBFWGNJVSA-N 426.494 4.414 30 40 IIEB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2cc(Cl)ccc2C#N)cc1 17050642 PCOFBNJXTCVTNW-GOSISDBHSA-N 431.945 4.092 30 40 IIEB CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1 17268847 GWGZCTVLGJUKTE-BDJLRTHQSA-N 426.498 4.133 30 40 IIEB CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O 33379647 BNJNHSZAMVAYDK-UQTBGETHSA-N 441.553 4.347 30 40 IIEB O=C1CN2C(=C1c1nc(-c3ccc(Br)cc3)cs1)NC(=O)c1ccccc12 102135449 ARDFTVWSPBRBCN-UHFFFAOYSA-N 438.306 4.074 30 40 IIEB CN/C(=N\c1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 102970692 NCQITQAWAZLCMA-HNNXBMFYSA-N 425.407 4.117 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 1421966 DQFNPRSXDWXWKS-HSZRJFAPSA-N 427.456 4.236 30 40 IIEB C#CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 2122535 LAIUJDPNEPRHQM-QFIPXVFZSA-N 432.505 4.107 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc3c(c2c1=O)CCC3 3267042 YISLRXRPRLSOIL-UHFFFAOYSA-N 425.579 4.480 30 40 IIEB O=S(=O)(c1ccc(N2CCCCC2)c(/N=C/c2ccccc2O)c1)N1CCCCC1 4868952 ZHIXABBCTLFWPL-HKOYGPOVSA-N 427.570 4.308 30 40 IIEB Brc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 8872031 ZEWHQJLJOBNERJ-PXLXIMEGSA-N 444.381 4.061 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3nc(C)nn32)cc1OC 9348152 DFPUZKGIKMECOD-KOSHJBKYSA-N 430.508 4.328 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 9437321 WYYQPFOXTWBFNI-NRFANRHFSA-N 434.423 4.470 30 40 IIEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccccc2)cc1 13574727 RGGTVUPSBWMWQD-QFIPXVFZSA-N 438.487 4.255 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 19860508 NCFRECOASIBSCJ-GOSISDBHSA-N 448.972 4.085 30 40 IIEB C=CCN(CC(=O)OCC)C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1 95381769 SYDDXPQAJMOSST-UHFFFAOYSA-N 448.859 4.240 30 40 IIEB N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCCC2 100970526 FWBAUIDWWDCHST-LATRNWQMSA-N 443.528 4.062 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 102571120 IHEZNHXLSMSYLI-MOBKVPTQSA-N 433.435 4.469 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1 170264027 FULBWTCNLQEWLQ-FQEVSTJZSA-N 429.900 4.439 30 40 IIEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3Cl)cc1)[C@H]1C=C[C@H]2C12CC2 408722837 GPDCDBKNHMLRRX-LDXKRMAYSA-N 432.907 4.450 30 40 IIEB N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3cccn3-c3ccccn3)n2)s1 585293040 CPSHLOMBBRZAMI-FQEVSTJZSA-N 427.537 4.676 30 40 IIEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c1OC 2400140 HIFFIQGVOJDENT-MTJSOVHGSA-N 447.399 4.447 30 40 IIEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2CCc3ccccc32)c1 2661273 HVVLCSREJYLKQR-UHFFFAOYSA-N 448.544 4.279 30 40 IIEB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)sc2c1CC[C@H](C)C2 3309376 FCEBQXFTZDQRAQ-KBPBESRZSA-N 440.521 4.105 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O 6089717 QIBXWDSIGWHLAW-QFIPXVFZSA-N 430.460 4.277 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 9233561 JAMMAKZKGCTTMK-LJQANCHMSA-N 436.489 4.257 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(Cl)c1 9480305 YVHBXQBVLYOJAN-UHFFFAOYSA-N 428.901 4.244 30 40 IIEB COc1ccccc1-n1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2 9647274 RRMCHXIUTHERDA-UHFFFAOYSA-N 439.566 4.209 30 40 IIEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1 13645019 LVYPCTVLNOYBDH-KGVIQGDOSA-N 434.565 4.459 30 40 IIEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 14133220 NOENAKBUOUCEPZ-UHFFFAOYSA-N 437.550 4.384 30 40 IIEB C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O 19015535 UFXXCOGDRVKIAB-XMMPIXPASA-N 443.522 4.217 30 40 IIEB N#Cc1c(N)nc(SCC(=O)NC2CCCCC2)c(C#N)c1-c1ccc(Cl)cc1 20357485 NLIIOQVXQNLTNA-UHFFFAOYSA-N 425.945 4.269 30 40 IIEB NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(O)=N/C3=N\c3ccc(F)cc3)o2)cc1 33568221 GNAWXWDSXLCBLK-WOJGMQOQSA-N 443.481 4.465 30 40 IIEB COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC 40267834 PJSDZZONSVLHGW-FPTDNZKUSA-N 448.479 4.075 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2n[nH]c3ccc(I)cc23)cc1 72302689 GPZFMMZCRWWSCM-UHFFFAOYSA-N 447.276 4.005 30 40 IIEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C 102800350 XRMDILVXSWSIAK-UYTDBDHRSA-N 441.490 4.356 30 40 IIEB COC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218236686 HMIWOBPXWZPEPK-SQNIBIBYSA-N 440.746 4.199 30 40 IIEB Cc1cccc(NC(=O)Cn2cc(/C=N/Nc3ncccc3[N+](=O)[O-])c3ccccc32)c1 409070598 CMWAKTOGVYPVAO-DHRITJCHSA-N 428.452 4.338 30 40 IIEB N#Cc1c(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)sc2c1CCCC2 409181179 YOJYRYGQIHWDOJ-UHFFFAOYSA-N 434.473 4.367 30 40 IIEB CCOC(=O)[C@H](C)Oc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384489 HQWQTIKWELTGBW-CICSQNLLSA-N 441.487 4.276 30 40 IIEB COc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1OC 662263 XTHSATPBPWAVDK-UHFFFAOYSA-N 449.488 4.097 30 40 IIEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\OC(=O)c1ccccc1Cl 855389 JWRXGEXKEIYQIQ-HZHRSRAPSA-N 434.901 4.434 30 40 IIEB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccccc3C#N)cccc2c1=O 3382194 KZRQEOWMVKWHPS-UHFFFAOYSA-N 438.439 4.436 30 40 IIEB CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O 3646462 WSZMEYIJIOZZFO-AWEZNQCLSA-N 440.286 4.028 30 40 IIEB O=[N+]([O-])c1ccccc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 8384866 VBVPQGPZGLEJNH-OEAKJJBVSA-N 436.451 4.099 30 40 IIEB C=CCN(C(=O)CNc1ccccc1C(=O)NCCc1ccc(OC)cc1)c1ccccc1 10173077 JLCYYXDXGMQECW-UHFFFAOYSA-N 443.547 4.299 30 40 IIEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](C)CC2=O)N1 13059374 ZWWGPVHKYKFHGN-UPCLLVRISA-N 430.552 4.309 30 40 IIEB COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cc(OC)c(OC)c(OC)c1 13141177 XLRMISRNSRNEJU-FCQUAONHSA-N 430.526 4.296 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccc(/C=C3/SC(=S)N(CC=C)C3=O)c2)SC1=S 15349656 YKJIHBYCXZYDSZ-UKVBVZPVSA-N 444.628 4.461 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cc(OC)ccc1OC 15920393 HMASQUSTAZDVMT-QHCPKHFHSA-N 446.588 4.281 30 40 IIEB N#Cc1c(N)nc(SCC(=O)NCc2ccccc2)c(C#N)c1-c1ccc(Cl)cc1 20348530 CTQRVYZCQHTTSQ-UHFFFAOYSA-N 433.924 4.136 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1sc2ncccc2c1N 64370130 PRBNVLHRBGUGPG-UHFFFAOYSA-N 436.566 4.362 30 40 IIEB CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NCc2ccccc2)C1 100154769 NFCSZIKBDCCNOQ-UHFFFAOYSA-N 444.531 4.065 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2C)cc1 100213060 ICARRPUHORFNIH-OAFDPHIXSA-N 439.537 4.070 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 102691018 BPDHCILSFBQZTD-ZHHPLPSFSA-N 437.536 4.406 30 40 IIEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1cccc2ccccc12 408531195 GJXJGJSTMJGSDH-QGZVFWFLSA-N 425.366 4.460 30 40 IIEB Cc1cc(Br)ccc1/N=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12 408960928 JOMIACDOTYVBBU-CFRMEGHHSA-N 440.341 4.322 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 1829036 QZPOSDCDTSYLNE-XWALVKJWSA-N 425.531 4.149 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 2393982 KCZGGZMWYFKTEK-UHFFFAOYSA-N 441.578 4.262 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 6445161 BRJMPWFLSAKBIC-NRFANRHFSA-N 448.862 4.242 30 40 IIEB COc1cccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)s2)c1 9469194 BIERNWSWTDBDCR-UHFFFAOYSA-N 443.579 4.443 30 40 IIEB COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(OC)c1OC 9560081 HFZHNEBLNBZQDO-CJNGLKHVSA-N 441.911 4.370 30 40 IIEB Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2oc(C)c(C)c2C#N)c1 10126019 WRCOYORBKUWUNG-UHFFFAOYSA-N 431.448 4.124 30 40 IIEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 12564063 RTQYTOZUBODTHX-VFNWGFHPSA-N 447.008 4.056 30 40 IIEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)cc1 101231638 HTYDQUVPKSRUDV-SELCWUDQSA-N 428.282 4.065 30 40 IIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCN1CCOCC1 118918509 ZXZKPBXOLRXLDZ-PDVSWFIFSA-N 429.601 4.152 30 40 IIEB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC#N)c4ccccc34)C2=O)c1 408932284 BVRTZMSHPJBJER-NDENLUEZSA-N 430.489 4.148 30 40 IIEB Brc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)c(Br)c1 409187036 LFPCVEWNAZOKOI-ODCIPOBUSA-N 436.107 4.264 30 40 IIEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1OC 8789642 DZWASVLQPHTUQG-RMORIDSASA-N 446.411 4.268 30 40 IIEB biogenic C=C(C)COc1ccc2c(C)c(CC(=O)Nc3cccc(C(=O)OCC)c3)c(=O)oc2c1 9409586 AROFZYUYHJYLHL-UHFFFAOYSA-N 435.476 4.414 30 40 IIEB Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 9419645 MABIQKXIRHLRPK-LUOAPIJWSA-N 445.914 4.343 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C 13427140 AGJDTYFKOHFYES-HSZRJFAPSA-N 436.552 4.314 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 13843741 XIOGCZIWKVHMSA-IVTNFPRSSA-N 430.526 4.235 30 40 IIEB C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 13995274 CQCUYLIKCZCZJH-AOMKIAJQSA-N 433.533 4.365 30 40 IIEB C=C(C)Cn1nc(C)c(-c2cc(C(=O)NC3(CN4CCCCC4)CCCCC3)[nH]n2)c1C 19578003 TTXGPVSAIPXVKU-UHFFFAOYSA-N 438.620 4.385 30 40 IIEB CC1=C[C@@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30882009 MTZNLNXTOJKJND-SDHOMARFSA-N 444.579 4.244 30 40 IIEB biogenic,in-vitro COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)N(C)C1(C#N)CCCCC1)CC2 36654285 OYKNUSLWVJEMJM-AREMUKBSSA-N 447.579 4.336 30 40 IIEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)C3CCCC3)cc1)=C2 49543378 ASONAILTUKNPBR-UHFFFAOYSA-N 448.519 4.264 30 40 IIEB biogenic Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 102374116 GEUHCJHJEIPMQY-AYWGPLOBSA-N 436.552 4.156 30 40 IIEB CCc1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102605661 DWPKUPUSTVQJKD-MRJHHRETSA-N 432.432 4.372 30 40 IIEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccccc1 408593599 QMQKEFSZXYAWCY-ZVHZXABRSA-N 435.436 4.172 30 40 IIEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 409127786 RPAIPWVCEFYXFK-UHFFFAOYSA-N 427.460 4.123 30 40 IIEB COc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)ccc1OCC(=O)O 2167981 AWDNRKHVVIDIEB-SAGQOJBKSA-N 426.494 4.009 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1 9067040 GTKWXYVTDDLLRE-QFIPXVFZSA-N 438.524 4.040 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)CCc2ccccc2)NCCc2c[nH]c3ccccc23)n1 9253040 NDUHZIIEDUPSRZ-UHFFFAOYSA-N 440.551 4.334 30 40 IIEB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O 9261103 GGTWFXROWRIUCD-SLDJAQPHSA-N 436.489 4.125 30 40 IIEB C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@@H](C)C(=O)Nc1nccs1 9263177 QUEDEFNAGZCLCO-HNNXBMFYSA-N 429.571 4.236 30 40 IIEB CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O 11869755 JNOLBHOCVMRXOS-NVMNQCDNSA-N 433.254 4.016 30 40 IIEB CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 19287943 QZGOXYZDLRDGDS-GOSISDBHSA-N 434.330 4.379 30 40 IIEB O=C1CCCC2=C1[C@@H](c1cccc3ccccc13)c1c(nc(N3CCCCC3)[nH]c1=O)N2 20673965 NUODCYQPSGWLBY-OAQYLSRUSA-N 426.520 4.478 30 40 IIEB C=CCN1c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2-c2ccccc2S1(=O)=O 33271864 UFBJEGAFTKVZDW-UHFFFAOYSA-N 434.473 4.029 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 102513550 BAUMEUWZZHOAEJ-MRJHHRETSA-N 442.943 4.030 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102804377 HFTAKSIBNKFFDI-MOBKVPTQSA-N 448.475 4.407 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 102861575 WGLXFRMYMIUOGA-NHFXJNLRSA-N 449.850 4.265 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)c1O[C@@H](C)C(=O)O 409243238 QXKVVPSAIGRCFE-DZBQEORWSA-N 426.494 4.056 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F 409298345 WLACJPWONPHEPQ-UHFFFAOYSA-N 429.293 4.089 30 40 IIEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OC(C)=O)c(OC)c2)ccc1O 805803 ZRUBMBPHABORDV-AFUMVMLFSA-N 431.448 4.400 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 2788698 JHWUXJRPFXCSRL-ZHRRBRCNSA-N 441.524 4.438 30 40 IIEB COc1ccccc1Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)s1 9139703 LHHHAPJUXMNUMR-UHFFFAOYSA-N 443.579 4.443 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9253411 IFILDMWVEJEHDO-KGLIPLIRSA-N 431.627 4.308 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccnc3)ccc2O1 9312522 GBCISDBAPNFHID-MWTRTKDXSA-N 426.472 4.184 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9412306 DDKBTICIHPIHDP-QFIPXVFZSA-N 448.475 4.482 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc2ccccc21 9642442 CYRBMNPBEHNPAN-UHFFFAOYSA-N 435.958 4.010 30 40 IIEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 12411323 ATIKYYVGRUAJFJ-KHUIZHDGSA-N 441.553 4.464 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 22021450 GBRBDTQWKLOUGY-UHFFFAOYSA-N 425.506 4.091 30 40 IIEB Cc1cc(N2CCC[C@H](c3nnc4n3CCCCC4)C2)n2c(nc3ccccc32)c1C#N 22881948 GJRXFHMUDSRFDG-SFHVURJKSA-N 425.540 4.370 30 40 IIEB COc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)cc1F 25282748 PFZAZDCXIIEKJT-UHFFFAOYSA-N 437.500 4.080 30 40 IIEB O=c1c(/C=N/CCO)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1 100466350 JMUPXIVTOAANOA-SSDVNMTOSA-N 444.969 4.132 30 40 IIEB COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 102741753 QDSIHAICLZQAKD-LFVOPCPISA-N 440.908 4.427 30 40 IIEB C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2)c2ccccc12 225924347 NGIANILVNJRLJJ-UHFFFAOYSA-N 438.549 4.241 30 40 IIEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1OC 408915308 ZKMJQWCMPONUEQ-PGBYLALNSA-N 440.521 4.179 30 40 IIEB O=C(COc1ccc(/C=N/c2cccc(Cl)c2)cc1Br)N1CCOCC1 409378306 NPINXIPJUPKQET-WSDLNYQXSA-N 437.721 4.091 30 40 IIEB CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12 2247110 LERJDCSUHAZEAK-RWPZCVJISA-N 432.503 4.498 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 9435241 BSZGDFXLUWMFAT-QHCPKHFHSA-N 447.487 4.392 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 9461896 OIFUCSSUPRRPCC-QFIPXVFZSA-N 430.460 4.272 30 40 IIEB C=CCn1c(SCC(=O)N2CCCCC2)nc2scc(-c3cccs3)c2c1=O 9964553 BOVZZNORCKYJNL-UHFFFAOYSA-N 431.608 4.477 30 40 IIEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)c1 12469578 QREGOGPCUYKCEB-COPMAWBXSA-N 427.526 4.074 30 40 IIEB O=C(Cn1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)Nc1ccc(F)cc1 15231319 DTLVPMYMZAHKOX-GATIEOLUSA-N 432.415 4.168 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc(Cl)s4)CC3)c2C#N)C1 22929029 HRLTXUNUZJYUNH-AWEZNQCLSA-N 449.045 4.216 30 40 IIEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)n1 32090332 ZNBHSGDIOXDZIA-UHFFFAOYSA-N 425.819 4.404 30 40 IIEB COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c(OC)c1 38653645 NMLAIVGFJJRDDB-UHFFFAOYSA-N 434.471 4.118 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 59135475 FDCMIWRNSXOAEA-MHWRWJLKSA-N 442.830 4.397 30 40 IIEB CN(c1ccc(Cl)c(C(=O)Nc2ccc(CC#N)cc2)c1)S(=O)(=O)c1ccccc1 224332567 YLCIKCSRQMGYNG-UHFFFAOYSA-N 439.924 4.483 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)cc1OC 408789077 NWPYQVGWCKXOJN-IBGZPJMESA-N 425.868 4.099 30 40 IIEB CC(C)/N=C1\S/C(=C/c2cc(Br)ccc2OCC(=O)O)C(=O)N1C(C)C 409200607 IWRLVYBAKUIKCX-JUDSMDKYSA-N 441.347 4.002 30 40 IIEB CCN1C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)S/C1=N/c1ccc(OC)cc1 409228235 WFWADQFRXYHINX-LSRULMOLSA-N 449.532 4.447 30 40 IIEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(OC)c1 9070940 SFGYTTWWURRBJI-GOSISDBHSA-N 428.282 4.222 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(C)ccc3OCC)ccc21 9167116 HSKCOUPTBGYHQC-UHFFFAOYSA-N 444.553 4.132 30 40 IIEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC 9583020 SOWKPKROLIWAJQ-FQEVSTJZSA-N 440.540 4.229 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C 19928653 LGKBLXYLMQMFNO-JOCHJYFZSA-N 440.515 4.063 30 40 IIEB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(Oc3cccc(C#N)c3C#N)cc2)cc1 35140556 MAVJERJHGTXBHU-UHFFFAOYSA-N 440.411 4.187 30 40 IIEB N#Cc1cccnc1Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1 57992698 BVRSRXOGWLKIBQ-UHFFFAOYSA-N 442.495 4.272 30 40 IIEB COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1ccccc1O 67341127 NIWQUJPHDHNUHE-AFUMVMLFSA-N 436.464 4.430 30 40 IIEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)ccc2O1 100556081 XJSQYBFTSRJNRL-BGJULJLKSA-N 444.462 4.166 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2cccc(F)c2)cc1 102532004 ZDNYKBOHQQABJY-JBCNATCCSA-N 431.419 4.459 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102604618 IZCCMKLAWVBOIJ-JMVURQKYSA-N 432.501 4.401 30 40 IIEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1 102735106 DQSWCOQEVIDKDJ-VAGBDARLSA-N 448.563 4.117 30 40 IIEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 102858197 LSTIYOXTSWLBEL-JBCNATCCSA-N 442.943 4.112 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c(C)c1 103886352 MIZSLDAFENBFBP-AYWGPLOBSA-N 444.487 4.029 30 40 IIEB Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 251186398 XPYCEEPZVQZANY-IXSQEOECSA-N 435.527 4.385 30 40 IIEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 1059385 BYFLNWCACMEHJM-NRFANRHFSA-N 432.520 4.286 30 40 IIEB N#Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1 3221491 FFJIPEUZEMHFKN-UHFFFAOYSA-N 437.908 4.215 30 40 IIEB C=CCN(CC=C)C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 3312010 DKHZATZVWMCYED-NRFANRHFSA-N 448.548 4.073 30 40 IIEB CCOc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)ccc1OCC#N 9232463 CGMUONFVBFKORF-CPNJWEJPSA-N 426.519 4.402 30 40 IIEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9274895 WTXCVDZJJLDEKA-HSZRJFAPSA-N 445.471 4.495 30 40 IIEB C=CCNC(=S)N/N=C/c1cc(Cl)ccc1OCCCOc1ccc(OC)cc1 15227572 NZTUTTNYXBCAHQ-BUVRLJJBSA-N 433.961 4.181 30 40 IIEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(Cl)cc2)S1(=O)=O 20085767 SIRDYZNBNHOLIV-UHFFFAOYSA-N 448.928 4.063 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2C)cc1 100213066 ICARRPUHORFNIH-QNBCRBJRSA-N 439.537 4.070 30 40 IIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccco4)c(=N)c32)cc1 101101285 ISIWHMRGFZMUNU-FQEVSTJZSA-N 431.492 4.180 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 102527238 XDNOMQBVTCUUPR-ZHHPLPSFSA-N 436.552 4.076 30 40 IIEB COc1cccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OC)c1 408576504 VCUICJVGVCUIAZ-UHFFFAOYSA-N 443.455 4.184 30 40 IIEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1c(O)c([N+](=O)[O-])cc2ccccc12)CCCC3 408719601 ZGGLNKZKMACNRG-FOKLQQMPSA-N 434.477 4.294 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl 408848123 PUCSZOGPTQRELL-RIYZIHGNSA-N 435.238 4.364 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 408918497 LEAYBPKAWIRHFP-QDXIBXLOSA-N 439.490 4.216 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 409181117 WSMAMXJKNRNQDQ-RLTCROLLSA-N 427.479 4.360 30 40 IIEB CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409283433 IYHSGNNEOGBTJA-UHFFFAOYSA-N 430.302 4.147 30 40 IIEB COC(=O)c1ccc(Cl)cc1NC(=O)CSc1nc2c(cc1C#N)CCCCC2 664232 LJDWFPVRHNKBIJ-UHFFFAOYSA-N 429.929 4.393 30 40 IIEB Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/OCC(=O)Nc1ccc(F)cc1F 2659675 OTXMXLRYLLZLJJ-VULFUBBASA-N 439.466 4.048 30 40 IIEB COc1ccc(Br)cc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N 8448510 VUSNCTCZOOUHEM-YPAWHYETSA-N 448.320 4.448 30 40 IIEB COc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OC 8811347 USINHEPUGIYERI-DJKKODMXSA-N 430.673 4.086 30 40 IIEB CCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O 9424323 BNJNHSZAMVAYDK-HVAUEGPVSA-N 441.553 4.347 30 40 IIEB C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 9944564 INESBAHSMBGINR-MRXNPFEDSA-N 448.658 4.198 30 40 IIEB CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 11859797 PTZSMBBFQQQKAD-WJCPARMISA-N 436.942 4.030 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccn2)C1 72391188 MBKUEJPRSNLYSM-HHHXNRCGSA-N 426.564 4.271 30 40 IIEB C/C=C/c1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(CCCCCCC)C2=O)c(OC)c1 100701189 FOUYHDCEJPKKRK-LAHBPGFLSA-N 432.561 4.139 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O 408803861 BAXNJRVSZGMRIP-NBVRZTHBSA-N 430.847 4.172 30 40 IIEB COC(=O)c1ccccc1/N=C\c1cc(Br)c(I)o1 408955034 VKAXZWHQPRFAEZ-APSNUPSMSA-N 434.027 4.184 30 40 IIEB COC(=O)COc1ccccc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408965678 XDIGNFQZPMEMAV-OQLLNIDSSA-N 437.304 4.437 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCC(=O)OC 409014434 PSPICSVOOJDNNA-QCUKBLKESA-N 433.526 4.200 30 40 IIEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O 409130009 SXODYVVLLQPDFT-LDADJPATSA-N 427.298 4.415 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409276180 OPQZPMXVAGZFIR-UHFFFAOYSA-N 435.665 4.165 30 40 IIEB COC1CCC(Cc2ccc(C#Cc3ccccc3)cc2)(C(=O)NC2CCN(C)CC2)CC1 2037846163 SEFUYRMRRJIEHA-UHFFFAOYSA-N 444.619 4.415 30 40 IIEB Cc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(Br)cc2)CS3)cc1 12250604 KKCTYIWNOITOQO-UHFFFAOYSA-N 439.338 4.380 30 40 IIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCN1CCOCC1 20111438 ZXZKPBXOLRXLDZ-IXKNJLPQSA-N 429.601 4.152 30 40 IIEB biogenic C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C)cc1OCC 32099631 SIQYPWLTRGQBJX-QNGOZBTKSA-N 432.476 4.080 30 40 IIEB CCOC(=O)/C(C(N)=O)=C1\OC(c2ccccc2)=C\C1=N\c1cccc(C(F)(F)F)c1 100215914 KJLOOGFTTSVVEK-XDQQJIGVSA-N 430.382 4.152 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102699445 BEMOZMDOLYENCA-MOBKVPTQSA-N 448.475 4.407 30 40 IIEB COc1cc(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OC 409033707 OYHPBDKXOGUYIE-IGCPIRJNSA-N 427.114 4.180 30 40 IIEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc23)c1 2221726 YFEQJFNFSBKLPE-CCVNUDIWSA-N 435.491 4.313 30 40 IIEB C=CCc1c(OCC(=O)NC(C)C)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764468 CUENILJMJWEASG-UHFFFAOYSA-N 425.488 4.224 30 40 IIEB biogenic N#CCn1c(CNc2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O 9908823 KGHGGRCGYZRLQB-UHFFFAOYSA-N 430.489 4.032 30 40 IIEB C=CCn1c(N2CCC(C(=O)N[C@H](C)c3cc(OC)ccc3OC)CC2)nc2ccccc21 12116508 RFVISROPFRBXQG-GOSISDBHSA-N 448.567 4.333 30 40 IIEB COc1ccc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 12409853 IDYKAKIUZQXTDA-LRTDBIEQSA-N 436.443 4.205 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 20231902 OQYOZMIORSXUTK-LJQANCHMSA-N 449.334 4.142 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20263898 PAYLZSPKYZBHQL-QFIPXVFZSA-N 438.524 4.155 30 40 IIEB CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1 20589279 IGVJVLUENUGMHX-NQIIRXRSSA-N 433.533 4.024 30 40 IIEB CC(=O)[C@H](C(=O)Nc1ccccc1)[C@@H](c1ccccc1)[C@H]1C(=O)ON=C1c1ccccc1 101403576 VIVNKSWALYPTLZ-YTFSRNRJSA-N 426.472 4.191 30 40 IIEB Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(Br)cc2Cl)C1=O 408537140 UQZPPWCMXIHIOI-GFCCVEGCSA-N 434.677 4.012 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(F)c1 408702601 LDVYQWZCZPPNHI-HXUWFJFHSA-N 442.443 4.127 30 40 IIEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1C#N 409407970 OISHOOMQWVGVKI-AMIJONBRSA-N 434.499 4.011 30 40 IIEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 8836195 YVNYJYTVURENHM-STBIYBPSSA-N 434.503 4.021 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8893814 VPEFNZQGQDIFSV-OAQYLSRUSA-N 434.423 4.470 30 40 IIEB CN1C(=O)/C(=C\c2ccc(Br)o2)S/C1=N\c1ccc(N2CCOCC2)cc1 13286271 CTMDRJIJYNPLSX-MNOKLWBPSA-N 448.342 4.113 30 40 IIEB C=CCn1c(SCC(=O)Nc2sccc2C(=O)OCC)nnc1C1CCCCC1 24828741 KGERJFUUJRPLHE-UHFFFAOYSA-N 434.587 4.481 30 40 IIEB COc1ccc(CN(Cc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)C2CC2)cc1 57296821 NXPJENSWMZZLCS-UHFFFAOYSA-N 434.565 4.034 30 40 IIEB COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102897481 HGLQCVFGZOFRGV-NHFXJNLRSA-N 439.851 4.269 30 40 IIEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 102930232 PUQNLMLZTOVREG-LFVOPCPISA-N 441.597 4.041 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 222350233 HFROJLWGUORVJS-IDBVTMHXSA-N 432.907 4.306 30 40 IIEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3ccccc23)C1=O 409130264 GYVGVUGEICDTNU-ODLFYWEKSA-N 437.546 4.242 30 40 IIEB CCOc1cc(/C=N/O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2762794 MEJWUAOVHAQBCE-CAOOACKPSA-N 426.179 4.265 30 40 IIEB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)[nH]2)cc1 8751526 DVYFBRAZOAZKRH-UHFFFAOYSA-N 446.536 4.442 30 40 IIEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9069993 IYILGSADTUQRPW-JBCNATCCSA-N 442.943 4.111 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 9122744 ZAKPYXVJGXPDBE-AYWGPLOBSA-N 436.552 4.237 30 40 IIEB C=CCn1c(C)cc(C(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)c1C 15419199 MNPPVHSHHVCPQP-UHFFFAOYSA-N 432.362 4.115 30 40 IIEB O=C1N=C(/C(=N/Nc2ccccc2)C(=O)c2ccccc2)S/C1=N\Nc1ccccc1 16451227 IDBVWHFUYSFGIV-HSMNYANUSA-N 427.489 4.435 30 40 IIEB CCN1CCN(Cc2c(O)ccc3c2O/C(=C/c2cn(CC)c4ccccc24)C3=O)CC1 22935496 QOMLTJIHEBUZPN-BUVRLJJBSA-N 431.536 4.121 30 40 IIEB O=C(/C=C/c1cccc(Cl)c1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 23030276 DJTBUKALWODYGP-MDWZMJQESA-N 431.945 4.243 30 40 IIEB Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(OC(F)F)cc1 48264766 SWKHQGGTJWCRAY-UHFFFAOYSA-N 443.479 4.102 30 40 IIEB O=C(ON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1Cl 100913535 KWDNGROGCBYZRR-JQBYJRRVSA-N 429.859 4.304 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 102627257 PLGVNJCYVOBOSS-MRJHHRETSA-N 430.416 4.230 30 40 IIEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408576708 YDBZFRMUGSZKKV-OAQYLSRUSA-N 438.509 4.097 30 40 IIEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1cccc([N+](=O)[O-])c1 408783576 OUYDPTOISZGTML-IWIPYMOSSA-N 448.504 4.468 30 40 IIEB CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(F)cc1 409013205 MFJJEMIYWTZAAU-LSUBLMQQSA-N 444.484 4.310 30 40 IIEB N#Cc1c(O)nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1-c1ccccc1 1085823 DYEAIHAOGLKZOG-UHFFFAOYSA-N 446.410 4.350 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1OC 9186638 YSDBYMKCEAIKFZ-JOCHJYFZSA-N 448.450 4.016 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 9362760 CGADVZJJRVMLSY-BEFAXECRSA-N 442.855 4.006 30 40 IIEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC)cc1 14083220 ILCNWKNISVNUEB-UHFFFAOYSA-N 437.550 4.480 30 40 IIEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 20264342 KPSWDZMMSAHJNG-QFIPXVFZSA-N 440.540 4.297 30 40 IIEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1 24845327 BKZDDSSELQWWJV-UHFFFAOYSA-N 438.463 4.191 30 40 IIEB COc1cccc(/C=N\Nc2cnnc(O)c2Br)c1OCc1ccccc1F 31783747 WLHJGURTDBPYPM-AFPJDJCSSA-N 447.264 4.117 30 40 IIEB Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1Cl 40017299 SOOCRMZHLNXALL-UHFFFAOYSA-N 447.988 4.471 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OCC)cc1 78547222 FSSMVIJFYSIIFY-QFIPXVFZSA-N 439.508 4.099 30 40 IIEB O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102616042 RBYRNYOYUHYJMV-NHFXJNLRSA-N 445.387 4.129 30 40 IIEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1F 409341511 DHQSXXBJXPYIHI-UHFFFAOYSA-N 426.451 4.435 30 40 IIEB CCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222224 LPWJVSLADBAVAO-SGWCAAJKSA-N 445.910 4.024 30 40 IIEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)cc(OC)c1OC 13568512 ZDULOYGFWZBWRG-YOEHRIQHSA-N 441.911 4.370 30 40 IIEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1 20840950 LLHVRXFKIUMHND-UHFFFAOYSA-N 448.548 4.337 30 40 IIEB aggregator C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 34714193 ADXNIOQNGTVXAY-GOSISDBHSA-N 449.580 4.303 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl 102864843 UKWIMKZBLSSSEI-MRJHHRETSA-N 442.943 4.030 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 102891080 BGRIRFNPAOZWPU-AYWGPLOBSA-N 443.503 4.277 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1 408720062 WULLLSFBKBPSBL-YHDGYDHLSA-N 442.515 4.195 30 40 IIEB COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409285303 NFGRTADRHCWFEW-UHFFFAOYSA-N 445.273 4.081 30 40 IIEB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)CC1 409357064 ILJUOXLHKPJZOU-UDWIEESQSA-N 435.505 4.113 30 40 IIEB C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)SC1=S 409393116 PBXKJVDLISGWAH-ODLFYWEKSA-N 438.530 4.456 30 40 IIEB NC(=O)Nc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1/N=C/c1ccc([N+](=O)[O-])cc1 3146340 GCPOFKHFZDGPLO-MPDMMBQKSA-N 432.396 4.495 30 40 IIEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCc1ccc(F)cc1 3247127 ZIDFUKAFYWCTAN-UHFFFAOYSA-N 434.492 4.364 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC 9329128 HRRFMAVIZPYBEG-JOCHJYFZSA-N 439.508 4.097 30 40 IIEB C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 14251426 CZFZAVZYTAVLEA-NVXWUHKLSA-N 446.642 4.095 30 40 IIEB CN(C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1)C1CCCCC1 15952211 POSMACBQQYMFTM-UHFFFAOYSA-N 438.597 4.489 30 40 IIEB CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@@H](C)[C@@H](C(=O)OCC)C2=O)N1 26521559 KPJUJMJZSGHQRK-JSNMRZPZSA-N 443.515 4.172 30 40 IIEB C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1ccc2ccccc2c1 33395877 VHAXVVYXUOOXJG-UQQQWYQISA-N 425.496 4.051 30 40 IIEB COC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100040358 WROKQQSASYUOAS-GSVOUGTGSA-N 444.090 4.465 30 40 IIEB CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(OC)cc3)N(COC)C1=O)OCO2 100358036 VLJWKJKJVUZLLS-HJRPOWRUSA-N 442.493 4.031 30 40 IIEB CC(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101302380 ASNVFKUEYSOKDM-WNJSPFFUSA-N 442.606 4.044 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 102536562 YICCKLGKGKFXAU-JBCNATCCSA-N 442.943 4.112 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccco3)ccc2O1 102771515 ANZWUJNJHGAJTQ-FIMCBBJJSA-N 429.472 4.267 30 40 IIEB Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)c(Cl)c3)C2=O)c1 408538188 ZBXZPBYMORSFHO-CYBMUJFWSA-N 434.677 4.012 30 40 IIEB CC(=O)/C=C/c1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 1772592008 WHSVMLKIVYFFBS-KTYPCZOHSA-N 428.569 4.394 30 40 IIEB CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O 3646469 GQJZEAUVZNHHKK-OAHLLOKOSA-N 440.286 4.028 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 6407899 VHAODHNKCAQENF-VOIUYBSRSA-N 437.492 4.140 30 40 IIEB C[C@@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1cccc(C#N)c1 9703032 COJZHKGSCVGNLY-QGZVFWFLSA-N 427.460 4.019 30 40 IIEB N#Cc1cccc(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)Nc3cccc(C#N)c3)C2)c1 12564639 GNBAPSOFABTQMN-WOJBJXKFSA-N 430.512 4.180 30 40 IIEB COc1ccc(CCN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)cc1OC 14773649 FPGQDWNWXCEDQO-UHFFFAOYSA-N 438.572 4.222 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 20229712 SSQSAHKYSMNBRT-HSZRJFAPSA-N 434.536 4.090 30 40 IIEB N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)COc2ccccc2)CC1 21799640 WRYZFGMKFFWVBE-ZHACJKMWSA-N 448.910 4.098 30 40 IIEB COc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccccc4)cs3)c3n2CCC3)cc1 27028354 AXMUNQJFOKMSPX-UHFFFAOYSA-O 431.541 4.160 30 40 IIEB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)s2)cc1 33562636 WKXDQCBDRVDHET-UHFFFAOYSA-N 426.483 4.101 30 40 IIEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccc(F)cc1 409070449 XTKGIYAQJVBBAQ-UHFFFAOYSA-N 428.456 4.261 30 40 IIEB COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531180297 XASZMKKVCVGNQP-FMCGGJTJSA-N 444.329 4.356 30 40 IIEB Cc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 2253338 LLTOEFGYJQHSOO-MUFRIFMGSA-N 434.503 4.287 30 40 IIEB CCC(=O)c1ccc(OCC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 2656894 ZANJJZCBJGKPRF-UHFFFAOYSA-N 438.534 4.312 30 40 IIEB COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c1 9421028 WVMQUUVODRKAKP-MTJSOVHGSA-N 426.421 4.218 30 40 IIEB CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1OC 12042399 JSCDEWFZHQKLJX-MNQDVBFDSA-N 441.553 4.047 30 40 IIEB COc1cc(/C=C2/S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1O[C@H](C)C(=O)O 16268914 NGTKZLRUKNDMPA-HIPSJFSSSA-N 426.494 4.056 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccc(F)cc1 23538590 VNZPCVIWQTVNMP-UHFFFAOYSA-N 440.500 4.162 30 40 IIEB COc1ccc(OC)c(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c1 38653640 VQCTYUYTIQHWMS-UHFFFAOYSA-N 434.471 4.118 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 102705951 OOQMKVFATKBOCP-AYWGPLOBSA-N 428.488 4.492 30 40 IIEB C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 220435439 SYCLGNUUSMJKFH-CYBMUJFWSA-N 443.352 4.351 30 40 IIEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)cc1 408955656 YBVLSLVYEJNEGN-RSWGBMCDSA-N 433.489 4.448 30 40 IIEB O=C(COc1ccc(/C=N\c2ccccc2Cl)cc1Br)N1CCOCC1 409381880 OLJWKJDKBZYTDP-UUYOSTAYSA-N 437.721 4.091 30 40 IIEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409406264 WYHUVBMHQHULNJ-SFHVURJKSA-N 441.487 4.276 30 40 IIEB C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc(C)c(C)c2c1=O 2679507 ZEIAJGNYLLZFKO-UHFFFAOYSA-N 445.610 4.301 30 40 IIEB C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Br)cc1 3311043 CGMNWGVYVLEQGT-UHFFFAOYSA-N 432.281 4.232 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O 9370558 NBRMJHJNSBUKRI-OAQYLSRUSA-N 446.415 4.092 30 40 IIEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2ccc(OC)cc2OC)C1=O 9721120 JERZSGCIYRDWGK-XDHOZWIPSA-N 441.505 4.256 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc(Cl)c2)cc1 16737236 PQMAJEBLJSTXNR-FQEVSTJZSA-N 429.900 4.090 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C 19928753 WCMGTXYIZWCDLM-DEOSSOPVSA-N 448.563 4.398 30 40 IIEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20229619 DHAARLKISXOOJR-NRFANRHFSA-N 442.943 4.267 30 40 IIEB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@H](C)[C@@H](C(=O)OCC)C2=O)N1 28641019 XTCPQGMXPXEZJO-VHKYSDTDSA-N 443.515 4.172 30 40 IIEB COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl)OC 66088831 OPZPYAGTOHTTNO-GOSISDBHSA-N 436.291 4.191 30 40 IIEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(nc(SCc3ccccc3)[nH]c1=O)N2 100821570 MAEMWIQUPWMGJU-LJQANCHMSA-N 431.517 4.332 30 40 IIEB CC[C@@H](C)Oc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 408602463 OFCHAFOTPJVYHR-VWBBVOOFSA-N 437.592 4.476 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O 1531289435 GOUCJIWVBHGRSM-WSDLNYQXSA-N 430.302 4.098 30 40 IIEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 2397523 RWIZWMKUVFPJOY-UVHMKAGCSA-N 441.882 4.350 30 40 IIEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1 3430747 BEFVZNZXSVSZBB-CQSZACIVSA-N 438.427 4.156 30 40 IIEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccs2)nc1C 6144037 NGRYVQOXIUMHCU-OAHLLOKOSA-N 440.502 4.083 30 40 IIEB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1C#N 8772241 YGLSZFNWYNVAEL-UHFFFAOYSA-N 428.517 4.232 30 40 IIEB N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 8844455 UMFNLQZNKQVPFB-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)c3ccccc3F)c2)C1 12601714 JFOHNCMSLAAMTG-HDICACEKSA-N 443.544 4.053 30 40 IIEB C[C@H]1C/C(=N/O)[C@H](C)CN1Cc1nnc(SC(=O)c2ccccc2)n1-c1ccccc1 14944632 VATANKJRNTVBNT-LXGQHYMISA-N 435.553 4.260 30 40 IIEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCCC)cc4)c(=O)n3n2)cc1 16736565 OQBAPJBOEAINTF-XLNRJJMWSA-N 447.560 4.500 30 40 IIEB COc1ccc([C@@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCOCC2)cc1 23995117 LXECIZZAEPWPDB-AREMUKBSSA-N 441.531 4.037 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cnn(CC)c1 36631355 XMJSAEHBVHCQFU-UHFFFAOYSA-N 436.463 4.097 30 40 IIEB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O 65113484 BIIWRZMIUKHPJM-UHFFFAOYSA-N 425.492 4.175 30 40 IIEB O=C(O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N\c2ccc(OC(F)(F)F)cc2)S1 100090332 BZKWMVSZSDGTIK-KGWRKDBXSA-N 438.427 4.234 30 40 IIEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1 408575007 VJSLDUHLRYWLJG-IBGZPJMESA-N 428.901 4.351 30 40 IIEB CC[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 3666150 XCSXWRSUXAHIPO-ZPHJMFTNSA-N 439.493 4.380 30 40 IIEB CN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 8663931 DXFSTDGUVQHOLG-VGLIXDPASA-N 436.306 4.178 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(CC)CC)c1 8902699 OUVONPKZYAGRGL-MRJHHRETSA-N 440.565 4.076 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc(Br)c1)c1ccccc1 9007664 YKQNDNKUAAMJGG-QGZVFWFLSA-N 436.265 4.022 30 40 IIEB C=CCn1c(C)cc(-c2csc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)n2)c1C 9126251 AMYAGHXYBXKDOU-LJQANCHMSA-N 434.565 4.402 30 40 IIEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccccc3)Nc3nc(C)cc(C)n3)c2c1 9128676 CAUMLPNZXSZGJU-UHFFFAOYSA-N 442.523 4.024 30 40 IIEB biogenic COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)c(O)c2)cc1OC 9576784 RKDCUJJNBIDSMH-CMJOXMDJSA-N 448.475 4.370 30 40 IIEB C=CCN(C(=O)[C@@H]1CCS(=O)(=O)C1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 12896423 JKIYFQXFDLIQDQ-GFCCVEGCSA-N 431.366 4.071 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC(C)C)cc1 20219459 IUDUWMWVNWGZJC-QFIPXVFZSA-N 440.540 4.295 30 40 IIEB COc1cc(C(=O)/C=C/c2cccc(NC(=O)C(F)(F)F)c2)ccc1SCC(=O)O 58160916 ASQYJQNAKATSHV-FNORWQNLSA-N 439.411 4.269 30 40 IIEB COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1 102802638 WHCBMPVWLMABQL-INIZCTEOSA-N 435.867 4.089 30 40 IIEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 169693476 QIWZBLACHHEIOT-JGAQIPAXSA-N 445.943 4.295 30 40 IIEB C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2)c(OC)c1 226335084 NGGMEFACUPBFCZ-MDZDMXLPSA-N 448.256 4.068 30 40 IIEB CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C1=O 408729792 DBPYZHYSTABRBI-OSCMMYHMSA-N 438.483 4.096 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(Br)c1 408847108 ZPTCZYCQDFQYLD-GOSISDBHSA-N 440.293 4.286 30 40 IIEB C=CCOc1ccc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1I 408856425 IKCAWNAYBJVFLS-YXKDWKSPSA-N 442.322 4.168 30 40 IIEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccc(Cl)cc1 409070618 CUIUGAZONXTACR-UHFFFAOYSA-N 430.884 4.386 30 40 IIEB C=C(C[C@@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@@H]1CC=C(C)CC1 2503868 CYPGCXPAVMIZPQ-VQIMIIECSA-N 431.476 4.132 30 40 IIEB COc1ccc(C/N=C/[C@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 8385481 MGUIAECUWDCEMO-VXHUXDJESA-N 432.427 4.457 30 40 IIEB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 9009969 NCSMTRKYTGZXKW-DSNGMDLFSA-N 449.466 4.489 30 40 IIEB CCc1ccc(N2C(=O)[C@H](/C=N/c3ccc(Br)cc3C)C(=O)NC2=S)cc1 9323912 NJTVPRVEBHJXCP-CNPYVQQSSA-N 444.354 4.086 30 40 IIEB COc1ccccc1O[C@@H]1C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]1c1cccc(C#N)c1 40157690 NHFNFBMTFRNHAG-DQEYMECFSA-N 427.504 4.164 30 40 IIEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)c(OC)c1 54333087 FJWDJWIIBSJHEM-RMORIDSASA-N 444.487 4.376 30 40 IIEB biogenic C=CC/N=c1/scc(-c2ccc(F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC 103371568 WMPVVKPOOXVYMD-IJDKKADPSA-N 427.501 4.350 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(OC)c2)c1 169939258 QGOCLQIIUJSZTJ-QFIPXVFZSA-N 439.508 4.097 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1F 170072044 BIGOEKHQDHUDSX-HXUWFJFHSA-N 442.443 4.127 30 40 IIEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN[C@@H]3CCCC[C@H]3Cc3ccco3)C(=O)O[C@@H]1C2 217396173 GXZYBCLGOGIELF-QDLWPRQBSA-N 427.585 4.498 30 40 IIEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409081868 OQJSDWNSMPAHGN-ZHZULCJRSA-N 449.484 4.116 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409327599 LFHHAGRSMRVMSQ-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 1059384 BYFLNWCACMEHJM-OAQYLSRUSA-N 432.520 4.286 30 40 IIEB CCCCc1c(OS(=O)(=O)c2ccc(C)cc2)c(C#N)c2[nH]c3ccccc3n2c1=O 1611313 WPMAXOHCFAKKOJ-UHFFFAOYSA-N 435.505 4.071 30 40 IIEB CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1 6162528 DPSYRLBSRFDRLP-KRWDZBQOSA-N 425.466 4.011 30 40 IIEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3cc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1 9057211 GDKGETQBFMJGPQ-LFVJCYFKSA-N 447.499 4.291 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c(OC)c1OC 20611265 UQGOOCHRVVKHIU-MOSHPQCFSA-N 425.481 4.020 30 40 IIEB biogenic C=CCn1c(S[C@@H](C)C(=O)Nc2ccnn2C(C)C)nnc1-c1ccccc1OC 21327483 HXODIWHUZUNALG-HNNXBMFYSA-N 426.546 4.036 30 40 IIEB C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 26115364 PACAHGUTYMUWDJ-UHFFFAOYSA-N 432.567 4.010 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 102591506 YZSXLTJZIWOPKW-AYWGPLOBSA-N 442.471 4.280 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1O 106722144 FVRLICCIPKCKEY-WQRHYEAKSA-N 426.450 4.274 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224481383 XOXUYQRXLVWDNP-UHFFFAOYSA-N 432.973 4.343 30 40 IIEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cn1 225918846 PMQPUQCVXMZRRB-UHFFFAOYSA-N 433.302 4.099 30 40 IIEB O=C(O)c1cccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Cl)c1 409069778 WNLPYLYJGKBULU-FOKLQQMPSA-N 426.816 4.366 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O 1531238798 XMIZQROKLYTDGO-GHONEHJGSA-N 443.345 4.326 30 40 IIEB C=CCN1C(=O)[C@@H](Cc2ccc(OCC)cc2)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 8765846 KIWQRUWRXVYZPQ-ANTKNQIZSA-N 438.509 4.056 30 40 IIEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)Cc2coc3cc(C)c(C)cc23)cc1 9436476 FDYIAQWRSKMZSM-UHFFFAOYSA-N 434.492 4.481 30 40 IIEB COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC 16033575 GDWBRFLOONFRAK-DNVJHFABSA-N 442.519 4.209 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(F)cc1 20149893 TXHFTYBMHIFEMP-IBGZPJMESA-N 445.560 4.209 30 40 IIEB COc1cc(Br)c(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1OC 33703704 CQJMBTIDRXUUEY-UDVIPCCRSA-N 425.329 4.341 30 40 IIEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1c2ccccc2Oc2ccccc21 34875446 MEPATWZSYVOAFM-UHFFFAOYSA-N 447.516 4.034 30 40 IIEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O 100145447 QAXJLMFCGGLIBO-SHKQRQRXSA-N 437.565 4.443 30 40 IIEB CCCCn1/c(=N\C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102472311 LPWJVSLADBAVAO-HFTWOUSFSA-N 445.910 4.024 30 40 IIEB COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1 409198437 APNFUFVWWSPQPR-OQFOIZHKSA-N 442.258 4.288 30 40 IIEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCO2)C3=O 524729511 WJHURTBTPVQBLL-OBLBUWMUSA-N 443.411 4.227 30 40 IIEB biogenic C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OCC 9195607 GOSYHVVHWTZKML-XMHGGMMESA-N 440.546 4.196 30 40 IIEB C[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727992 ARCAOGBRFXKOBP-LBPRGKRZSA-N 442.545 4.123 30 40 IIEB COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2cccc(C(F)(F)F)c2)S1 12575937 NFRBCGMNNCSQIX-WGCOJADFSA-N 437.443 4.304 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)c1 13692660 SOZTYLMJSBZWGI-QFIPXVFZSA-N 448.450 4.016 30 40 IIEB CCOC(=O)c1cc(C#N)c(N2CCN(c3ccccc3F)CC2)nc1-c1ccccc1 20365494 CBKJBUQMVUEYIT-UHFFFAOYSA-N 430.483 4.263 30 40 IIEB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1 48313078 ACNTXXTZANLRED-UHFFFAOYSA-N 426.369 4.008 30 40 IIEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 223968041 QHAHMLNWVOEZMA-UHFFFAOYSA-N 426.469 4.444 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 409275342 INHPSDNKMDSLCU-UHFFFAOYSA-N 441.148 4.428 30 40 IIEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccco1 1465019 GRVNKVVQFIRUGQ-MFKUBSTISA-N 431.448 4.056 30 40 IIEB COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1ccc(Cl)cc1Cl 6143393 XOSWPWFNPDBGBK-AUEPDCJTSA-N 447.278 4.059 30 40 IIEB N#Cc1ccsc1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 8824753 MRIBBFBYUXKRJT-UHFFFAOYSA-N 434.502 4.329 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 8994284 IKMGINFRJSZFPG-QFIPXVFZSA-N 438.487 4.255 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 9360736 GTNFXMMABDCVSA-HSZRJFAPSA-N 443.503 4.290 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1O 12447823 KUQKMGNLJZAFBG-XDHOZWIPSA-N 438.505 4.113 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1F 16729237 SNEIONPASPPMCK-QFIPXVFZSA-N 432.451 4.316 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 20149941 LDJBPSUYTUBBMS-JOCHJYFZSA-N 436.483 4.492 30 40 IIEB CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)c1 20264148 NSAICVADPWTDSA-QFIPXVFZSA-N 440.540 4.379 30 40 IIEB Cc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1 20567157 ZXFCULZSPVKCMO-OPEKNORGSA-N 434.569 4.358 30 40 IIEB C=CCNc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 20869240 HWOVWZMPFPPTKP-UHFFFAOYSA-N 448.591 4.023 30 40 IIEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C)c4)CC3)c2cc1OC 44167553 RQGJDAXEOQFWFD-UHFFFAOYSA-N 430.508 4.287 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2ccc(Cl)cc2)cc1 100389613 HFROJLWGUORVJS-MEVWMBBLSA-N 432.907 4.306 30 40 IIEB CCCCCCCC[N+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O 100763801 PTQQAVJCCKDSHB-WCFCYZOISA-N 439.664 4.430 30 40 IIEB C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(c3c(C)cccc3C)S2(=O)=O)cc1 225951461 VDYPXYFWEXQYQY-HSZRJFAPSA-N 428.554 4.196 30 40 IIEB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1 226052348 KZBNBJCANOYTFW-IBGZPJMESA-N 447.560 4.363 30 40 IIEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 408925258 QTHHGUSOVWAXTC-VXLYETTFSA-N 427.329 4.126 30 40 IIEB CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O 3646440 OVJPSVMIGSFSOV-GOSISDBHSA-N 427.504 4.019 30 40 IIEB COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc1OC 13567871 GIMGULFEABAZID-KRWDZBQOSA-N 425.456 4.379 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O 19015587 MQSYKYPXKAIYCX-XMMPIXPASA-N 425.532 4.078 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 20029293 LEHABFYQDXKERK-HSZRJFAPSA-N 436.552 4.349 30 40 IIEB CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/NCc2ccc(OC)c(OC)c2)c1C 20196221 CEELEIOCCCABBU-JVWAILMASA-N 435.524 4.412 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 33743618 JUBGVGOCLRRDMW-UHFFFAOYSA-N 442.516 4.230 30 40 IIEB CCCCCCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 70687134 UQZKJCKBZGDQHD-GKVSMKOHSA-N 438.572 4.069 30 40 IIEB biogenic Cc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OCC#N)cc3)SC2=S)c(Cl)c1 409356721 NQULWGYGQMCRDE-BOPFTXTBSA-N 443.937 4.097 30 40 IIEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc4c(c2)OCO4)CC(=O)O3)C1=O 1081801497 GMWAKFFXUFXOIT-ZTBJCTOSSA-N 442.423 4.481 30 40 IIEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(Br)c2)C1=O 1005883 RZXHCWXPNOIDHE-XYOKQWHBSA-N 445.132 4.280 30 40 IIEB CCOc1cc(Cl)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 6195724 SFURHBNXDYUKOV-FQEVSTJZSA-N 439.895 4.489 30 40 IIEB CCN(c1ccccc1)c1nc(/C(N)=N/OC(=O)C(C)C)nc(N(CC)c2ccccc2)n1 12411839 POUJUSUTHXFNBT-UHFFFAOYSA-N 447.543 4.007 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c1C 12634747 OEYXAPACENOWQZ-INIZCTEOSA-N 439.512 4.475 30 40 IIEB Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)cc1 32984160 RXCSDUJDFJGAIP-UHFFFAOYSA-N 433.485 4.416 30 40 IIEB C=CCn1c(SCc2nc(-c3ccc(C)c(C)c3)no2)nc2cc3c(cc2c1=O)OCO3 33279722 IOFFFTCCYTVSEO-UHFFFAOYSA-N 448.504 4.270 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 102594631 UHIVNWFZWKPHOW-ZHHPLPSFSA-N 445.471 4.339 30 40 IIEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc(I)c1O 108033597 ANZZQNKNBWBICU-UHFFFAOYSA-N 443.244 4.188 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 222350179 HFROJLWGUORVJS-JHSNVCSXSA-N 432.907 4.306 30 40 IIEB COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1 408778444 GACHNVBTZRUACK-WSDLNYQXSA-N 434.901 4.179 30 40 IIEB CCOc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccc(C)cc1 409014946 QNYSXUVURRRUDI-QFEZKATASA-N 433.512 4.264 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC 1464356 FUCHLZMUXPTVCQ-QFIPXVFZSA-N 430.460 4.190 30 40 IIEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCCC3)n2)cc1 8872742 PJUJKVRBHYBTAF-LPYMAVHISA-N 438.879 4.223 30 40 IIEB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc(C)c(C)c3C#N)c2)cc1 9002235 ULBPWBISRFJSRY-UHFFFAOYSA-N 441.534 4.298 30 40 IIEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2ccccc2OC)cc1OC 10412347 MBCYQSSPVUXUGE-LJQANCHMSA-N 426.513 4.482 30 40 IIEB CC(=O)c1cccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c1 13941757 GQWBONGKXBYCDH-YYDJUVGSSA-N 427.420 4.016 30 40 IIEB CC(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1 23124870 OJOMSMQPRVQWEV-UHFFFAOYSA-N 443.569 4.225 30 40 IIEB COCCN(CCOC)Cc1c(O)cc(C)c2c1O/C(=C\c1cc3ccccc3o1)C2=O 23127135 XAPZQBQPWXAQQB-HMAPJEAMSA-N 437.492 4.158 30 40 IIEB biogenic COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458957 UKCPAFWSFCQJIG-OAQYLSRUSA-N 437.423 4.214 30 40 IIEB O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc([N+](=O)[O-])cc2)CC1 34799694 JYDISQNURNSSQZ-HYKATDJESA-N 448.479 4.154 30 40 IIEB CCn1c(=O)n(CC)c2cc(/N=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)ccc21 100166527 LXSAMMKSHZLSIW-VYYCAZPPSA-N 438.491 4.280 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 102530268 GOQSEFGMJBWLTD-YKGCWQKYSA-N 435.520 4.419 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 222281845 XYXVFTSWXINOOS-RODICGMPSA-N 425.828 4.039 30 40 IIEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 409132712 QYXSFBWULBAXCA-UHFFFAOYSA-N 427.460 4.123 30 40 IIEB Cc1ccc(C)c(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1 409387428 QHNIMHWIBIPMOA-QRVIBDJDSA-N 431.330 4.054 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 6281083 MXQIDNGMPRHHHE-JOCHJYFZSA-N 430.460 4.326 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1 9067042 GTKWXYVTDDLLRE-JOCHJYFZSA-N 438.524 4.040 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(CCC)cc3)ccc21 9166846 BLTYKYGRYQOBRE-UHFFFAOYSA-N 428.554 4.378 30 40 IIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1 12347028 NARPXWHHAKVUDL-NRFANRHFSA-N 445.519 4.383 30 40 IIEB Cc1cc2ccncc2n1CC1(O)C[C@@H]2CC[C@H](C1)N2Cc1ccc(C#CC(C)(C)O)cc1 19127143 WVPNYDGJJWAUCQ-GYKVFZPVSA-N 443.591 4.025 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 19804979 BHFFFWSOGMTTPM-MHECFPHRSA-N 433.504 4.238 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1 20229900 XLBMAYIYNSFAOX-QFIPXVFZSA-N 436.552 4.133 30 40 IIEB COc1cc(/C=N\Nc2cnnc(O)c2Br)ccc1OCCc1ccccc1 31858858 DIPKQLZNVPUBOH-UUYOSTAYSA-N 443.301 4.021 30 40 IIEB COc1cc(C#N)ccc1OCCCC(=O)N[C@@H](C)COc1ccccc1C(F)(F)F 60012787 JHAUDAXDHBRTJH-HNNXBMFYSA-N 436.430 4.328 30 40 IIEB CC1(C)O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3 85564437 BPTIXFRJAOKMRK-SAMRHTEJSA-N 433.548 4.322 30 40 IIEB biogenic,in-vitro CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 102369031 WMSVBZPRGOITBR-AYWGPLOBSA-N 445.519 4.182 30 40 IIEB O=C(Cn1cc(/C=N/c2cccc(Br)c2)c2ccccc21)N1CCOCC1 408962076 PNZVRYQMWUORCS-YDZHTSKRSA-N 426.314 4.013 30 40 IIEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409329922 IBCOZSYLQJXLJJ-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc2c(c1)OCCO2 1531346961 FWDVQVXCNNLVHZ-GHONEHJGSA-N 442.313 4.326 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 6196141 ZTPONMCAKUQCHH-JOCHJYFZSA-N 431.488 4.392 30 40 IIEB Cc1cccc(/N=C2/NC(=O)S/C2=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c1 8763598 XKOFRRYFMVWUJI-UNOMPAQXSA-N 439.518 4.430 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 9425135 ZZPSDNDOCGFACR-IQMFZBJNSA-N 444.462 4.323 30 40 IIEB C=CCn1c(C)cc(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)c1C 9960608 XQPKYZCTMQKUHL-UHFFFAOYSA-N 435.553 4.163 30 40 IIEB C=CCc1cccc([C@@H]2OC(c3cccc(Br)c3)=NN2C(C)=O)c1OC(C)=O 10059071 UDRXLSPZQARXBJ-NRFANRHFSA-N 443.297 4.342 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 19938567 IRENLJCEWLFUEK-HXUWFJFHSA-N 430.907 4.399 30 40 IIEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)CC(C)C)cc1)=C2 49543437 NHXBJOXHAXYHKB-UHFFFAOYSA-N 436.508 4.120 30 40 IIEB biogenic Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(C(=O)O)c(Cl)c3)c2C)cc1 59302521 CEWZLOVLTWUMGI-FSJBWODESA-N 445.928 4.067 30 40 IIEB O=C(Oc1ccccc1/C=N/NS(=O)(=O)c1ccccc1)c1cccc2ccccc12 408893028 DYZUQIPHTLRMFW-KOEQRZSOSA-N 430.485 4.371 30 40 IIEB COc1ccc(CCNC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)cc1OC 1354266 LGQMEYOIQZBONM-UHFFFAOYSA-N 435.549 4.192 30 40 IIEB Cc1ccc(C)c(S(=O)(=O)N(c2ccccc2C)S(=O)(=O)c2cccc(C#N)c2)c1 3504173 FAPOXTDXAGTCHX-UHFFFAOYSA-N 440.546 4.068 30 40 IIEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)ccc1O 6016481 YBMYGDBKZPALNV-IBGZPJMESA-N 436.489 4.339 30 40 IIEB Cc1csc(SCc2ccccc2C(=O)OCC(=O)NC2(C#N)CCCCC2)n1 10021685 VJPORNPSEWNEIG-UHFFFAOYSA-N 429.567 4.243 30 40 IIEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2C)cc1 11379877 QAINPDHDKRCDLZ-OUKQBFOZSA-N 448.567 4.098 30 40 IIEB C=C(C)CSc1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1 12983185 HFWKVLLJAKDXDI-OAHLLOKOSA-N 449.623 4.433 30 40 IIEB CCOc1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 13940376 LKKDEESSLCBVNT-YYDJUVGSSA-N 429.436 4.213 30 40 IIEB Cc1ccccc1NC(=O)c1ccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)c([N+](=O)[O-])c1 16184438 XUCMLMRQSCZECR-WSDLNYQXSA-N 435.396 4.215 30 40 IIEB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 19536874 QVFGMJWAQHEVSK-NRFANRHFSA-N 443.540 4.268 30 40 IIEB CCOC(=O)/C(C(N)=O)=C1/OC(c2ccccc2)=C/C1=N/c1cccc(C(F)(F)F)c1 102781865 KJLOOGFTTSVVEK-DZBSIRIKSA-N 430.382 4.152 30 40 IIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 102881834 NLUXHGGVSHOLTL-YDJIHCHBSA-N 427.884 4.407 30 40 IIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Cl 409043802 AODZZIOCTRRKMQ-XYOKQWHBSA-N 449.677 4.325 30 40 IIEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCC(=O)O 409245589 WEPHQLQSDPTGJJ-DBPHPPTCSA-N 444.484 4.312 30 40 IIEB O=S(=O)(N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1 3178673 XXYUQULSKOHUAE-HYARGMPZSA-N 445.338 4.341 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(F)c(Cl)c4)CC3=O)n2)cc1OC 8993584 SLVNFBDZZCKQGB-UHFFFAOYSA-N 445.903 4.336 30 40 IIEB Cc1cc(OS(=O)(=O)c2ccc(Cl)cc2)cc2c1C(=O)/C(=C/c1cccnc1)O2 9411161 MHUFKNZVQNFQAS-GRSHGNNSSA-N 427.865 4.427 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccncc3)ccc2O1 9454385 BDBMYVBFSSIHFK-OSPHWJPCSA-N 440.499 4.226 30 40 IIEB Cc1ccc([C@@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c2ccccc2)cc1C 13011988 IHGVZJOCNFKHLT-DEOSSOPVSA-N 447.560 4.015 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(c4ccccc4Cl)CC3=O)n2)cc1OC 13570427 XNQQPNXFHPEZHJ-UHFFFAOYSA-N 427.913 4.197 30 40 IIEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 35252675 JSPMNSCWBFJALH-MRXNPFEDSA-N 437.525 4.464 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1sccc1C 100951258 ZWCQHWPSXADJGK-HNNXBMFYSA-N 431.583 4.449 30 40 IIEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102693843 SZPSQGHEHDLBBI-MOBKVPTQSA-N 432.451 4.241 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 102798893 BDSFHJYBTDXPDF-GROYHEBESA-N 426.519 4.456 30 40 IIEB CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220702751 ISKRYVBJAXZRFQ-GOSISDBHSA-N 440.352 4.243 30 40 IIEB C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224617468 UPKVGIVNNSWDTI-UHFFFAOYSA-N 430.309 4.170 30 40 IIEB O=C(O)c1ccc(COc2c(Br)cc(/C=N/O)cc2Br)cc1 409076138 YJIFBYPEOCDJJY-CNHKJKLMSA-N 429.064 4.297 30 40 IIEB Cc1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2395729 UYIZDEQJTISVKC-UVHMKAGCSA-N 440.532 4.349 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1 2487269 RUJVXYFCTVMUCM-ICSRJNTNSA-N 444.553 4.252 30 40 IIEB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NC4(C#N)CCCC4)n3C)cc2C1 8965545 RLLLQQPWZHIDMV-CQSZACIVSA-N 429.615 4.103 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc(NCc3ccccc3)s2)sc2c1CCC2 9056769 NURRLLVBYBKRAH-UHFFFAOYSA-N 427.580 4.303 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 9361279 KRTFMBMWGNJYNM-OAQYLSRUSA-N 442.581 4.313 30 40 IIEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCOc2ccc(C#N)cc2)cc1 9446174 HWXWJFHLYQIWLN-LGUFXXKBSA-N 449.532 4.027 30 40 IIEB N#Cc1ccccc1-c1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9462795 SKONOJZQJCAATL-UHFFFAOYSA-N 431.517 4.262 30 40 IIEB COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O 12321946 WWCQCVKKSOVESX-RNODOKPDSA-N 438.871 4.417 30 40 IIEB CC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 101042242 QQQFMFCONPHZNY-UHFFFAOYSA-N 430.533 4.372 30 40 IIEB COC(=O)c1ccccc1/N=C\c1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 104296729 DDZICDSETJMYBB-ITYLOYPMSA-N 447.516 4.333 30 40 IIEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1C=C[C@H]2C12CC2 408719417 MKGZMUPPFHHZTG-WWFSOLJZSA-N 432.907 4.450 30 40 IIEB CC[C@@H](C)/N=C(\O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 2938181 IKONLAFXVUXEGK-RDTXWAMCSA-N 439.375 4.094 30 40 IIEB C=CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)c1 8845290 BFYQFPBUMQEABN-XMMPIXPASA-N 433.508 4.319 30 40 IIEB CCCOc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OCC 9561833 HNNADWHNMVIOOK-WYMLVPIESA-N 436.508 4.377 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)n(-c2ccccc2)c1C 11147730 CLIUHCWRYBEAFH-UHFFFAOYSA-N 443.290 4.463 30 40 IIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccs3)oc12 20219419 IRKBCFCPCMYTFP-IBGZPJMESA-N 440.521 4.033 30 40 IIEB CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O 100044168 MPZLHRXPRGLWEB-AAZCQSIUSA-N 428.610 4.049 30 40 IIEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1OCC(=O)Nc1ccc(F)cc1 408909599 HJHSRYODGCBOLE-CFRMEGHHSA-N 438.415 4.206 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(SC)cc2)C1=O 409051873 NULJVFGOMZJYEZ-LGMDPLHJSA-N 425.531 4.270 30 40 IIEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 409273919 ADXPLVYKUSFEFU-UHFFFAOYSA-N 425.286 4.067 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O 409320711 DVEXFBJVYDPOOI-NSHDSACASA-N 445.273 4.169 30 40 IIEB CCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(F)cc2)C1=O 9380301 YECGFZALQKUVGV-VAVHGKRESA-N 429.517 4.477 30 40 IIEB N#Cc1c(NC(=O)COC(=O)c2ccccc2Br)sc2c1CCCCC2 9403234 QLZXETCBLGQDLD-UHFFFAOYSA-N 433.327 4.447 30 40 IIEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(C)c4)nn32)cc(OC)c1OC 9731695 BSNFNPMXISLGRS-JOCHJYFZSA-N 446.507 4.301 30 40 IIEB COc1cccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(Cl)cc4)n3N2C(C)=O)c1 9737609 OGQBKHNUHABFJC-UHFFFAOYSA-N 440.912 4.155 30 40 IIEB CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC 10119112 HXRDJWBIWHEIOB-WYMPLXKRSA-N 425.312 4.458 30 40 IIEB COc1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2ccco2)C4=O)cc1OC 13682418 DXWXSZGRNDUMKO-QRVIBDJDSA-N 433.460 4.308 30 40 IIEB CN(CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 14905816 ASSCRCZAXRSDFL-UHFFFAOYSA-N 440.908 4.105 30 40 IIEB CC1=C[C@@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30882015 ZMXSZUITFSBMGD-HJOGWXRNSA-N 444.579 4.244 30 40 IIEB biogenic,in-vitro Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(F)c(Cl)c1 48264743 WFPIPUGUQZSKIO-UHFFFAOYSA-N 429.908 4.293 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c(OC)c1 102865795 HNWFRPNXQNHPJJ-MOBKVPTQSA-N 433.435 4.469 30 40 IIEB C=CCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224885279 INDFSRCBCFDLNV-UHFFFAOYSA-N 441.303 4.056 30 40 IIEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S1 408721690 XDGDRLRJZACCER-DHDCSXOGSA-N 435.299 4.064 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 409144567 OMZQWEXBJMDUET-FQEVSTJZSA-N 439.895 4.383 30 40 IIEB Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)c1 409194928 GAZPVFBQHSUISR-HJWRWDBZSA-N 436.265 4.044 30 40 IIEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1 2428040 BKJGKMLAQQAZCV-HSZRJFAPSA-N 432.520 4.245 30 40 IIEB N#Cc1c(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)sc2c1CCCCC2 3376170 GMYYSFLRCDBKPL-ZHACJKMWSA-N 432.505 4.027 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)n(C[C@@H]2CCCO2)c1C 9338307 FKDQSKRZLDBCPO-HNNXBMFYSA-N 443.960 4.416 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 9360399 ODKLYCFVXOLMCH-AYWGPLOBSA-N 436.552 4.013 30 40 IIEB N#Cc1ccc(CN2CCCN(C(=O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 23753981 FJJVYXIDASTJBY-UHFFFAOYSA-N 441.531 4.464 30 40 IIEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)c1[N+](=O)[O-] 34695942 FCQDDHCKPAUYRE-FNORWQNLSA-N 436.380 4.361 30 40 IIEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1OC 408568074 HOBGSTTWNJRLMX-INIZCTEOSA-N 429.270 4.360 30 40 IIEB CN(C)c1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 408748295 BLYSFTPHYVLSPC-LFIBNONCSA-N 449.317 4.249 30 40 IIEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 409010034 DBSPKOKZKAGFAZ-VGGBDIOPSA-N 446.912 4.434 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1c(C)cccc1C 409346953 OXSDGXIGTXGUFM-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccc(Cl)cc2)c1 409353524 MOFRAMRGEOTEDJ-UHFFFAOYSA-N 448.910 4.283 30 40 IIEB COC(=O)c1c(F)c(F)c(Nc2c(F)c(F)c(C(=O)OC)c(F)c2F)c(F)c1F 1678673 VQLKGAKJCMHSJJ-UHFFFAOYSA-N 429.219 4.116 30 40 IIEB C=CCc1ccc(OC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1 1703546 ZRYKXAUTAFKRDJ-UHFFFAOYSA-N 430.526 4.209 30 40 IIEB CN(C)c1ccc(/C=C/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 1955041 UKQOKNKGPFYGJU-XFKZWWPLSA-N 434.592 4.029 30 40 IIEB COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1COc1ccc([N+](=O)[O-])cc1Cl 2793434 RFGWNDDOXGKNHD-AWQFTUOYSA-N 433.877 4.281 30 40 IIEB NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCc1ccccc1 3171593 MHLAONGNZSVPHJ-UHFFFAOYSA-N 440.366 4.327 30 40 IIEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O 8742576 GEPOAIXSBXCGIT-LJQANCHMSA-N 440.839 4.134 30 40 IIEB COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 9272024 DKBSWNPLUYILGL-QUCCMNQESA-N 427.884 4.106 30 40 IIEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccco1 12563850 YDRLMRGTNANMOR-UDWIEESQSA-N 434.861 4.478 30 40 IIEB COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1 17097246 RTDOABAZNYVZMF-OEAKJJBVSA-N 430.913 4.240 30 40 IIEB Oc1ccc(-c2csc(N/N=C3/NC/C(=C\c4ccc5c(c4)OCO5)S3)n2)cc1O 17221852 UEGDLHFZAGTLQE-WLRTZDKTSA-N 440.506 4.010 30 40 IIEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 100974238 PGKXYBBPLBCLMJ-PKEPYMRNSA-N 442.562 4.105 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 102554239 WSVSMSNGKZTMFB-ZHHPLPSFSA-N 444.487 4.198 30 40 IIEB C=CCN(c1ccc(C(=O)NCCSC(C)(C)C)cc1)S(=O)(=O)c1ccccc1 224373036 OIRYIVBAUASMKD-UHFFFAOYSA-N 432.611 4.329 30 40 IIEB N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 2362593 BFJUCSMIRXOCEV-LJQANCHMSA-N 426.929 4.312 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 3315752 JYJVIJMSQSKLJS-ROUUACIJSA-N 428.602 4.487 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCC 3766084 KZMRTYISCBKSQY-SFQUDFHCSA-N 446.575 4.258 30 40 IIEB COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCCCC3)c3ccccc23)cc1OC 8430710 RBEYGDNZDJTZAR-YUAYGMJFSA-N 448.563 4.401 30 40 IIEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccs1)c1ccc(Br)cc1 8715459 WNTLJTXVPRYBGN-PBHICJAKSA-N 448.338 4.268 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4C)CC3=O)Nc3ncnn32)c(OC)c1OC 9232542 LKWFQIUHLXRXHO-QRQCRPRQSA-N 446.507 4.028 30 40 IIEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 9374830 LVYPCTVLNOYBDH-NPPFBWRTSA-N 434.565 4.459 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 9379956 KLDZZYZQEFLDRG-HSZRJFAPSA-N 445.471 4.495 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C 16701294 VSFRZZQMSRHLRO-HSZRJFAPSA-N 434.536 4.090 30 40 IIEB Nc1nc2n(n1)[C@H](c1ccccc1Br)C1=C(C[C@H](c3cccs3)CC1=O)N2 18200660 QWIKRBULBYREHY-DYZYQPBXSA-N 442.342 4.100 30 40 IIEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)cc1F 32777020 GRDVDINNMWACCK-UHFFFAOYSA-N 437.972 4.016 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313469 RDDYVXIXELOEQD-MOBKVPTQSA-N 446.459 4.183 30 40 IIEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O 106745452 ZVSJQNQVSBQXGI-WQRHYEAKSA-N 426.450 4.274 30 40 IIEB N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2ccccc21 1889149148 HYGZSSWMWKDGAM-UHFFFAOYSA-N 436.298 4.438 30 40 IIEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1Cl 1106933 HGHIXVBMROFGIB-HXUWFJFHSA-N 439.895 4.383 30 40 IIEB COc1ccc(/C=N/n2cnc3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1CCCC1 2258244 AQJQOCRTCUMSAC-RPPGKUMJSA-N 435.915 4.018 30 40 IIEB COc1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1Cl 9042021 GIYXMAFGFJVAKG-UHFFFAOYSA-N 426.885 4.114 30 40 IIEB CCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O 9272217 WQJSKPSPXDJVHT-FDJFIASXSA-N 426.498 4.238 30 40 IIEB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(C)cc(C)c1C#N 9635404 PPWJTZYMKPRZPQ-UHFFFAOYSA-N 439.459 4.345 30 40 IIEB CC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1 12601248 RGYVYGDEBZTTBS-YZKKFQQWSA-N 426.498 4.354 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2C(=O)O)cc1 18199210 KSZAGXBLABZFCS-JOCHJYFZSA-N 429.476 4.452 30 40 IIEB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)c1 22415499 QWCUNIQMJAMKRW-UHFFFAOYSA-N 427.460 4.499 30 40 IIEB CCCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1nnc(-c2ccco2)o1 24716440 OZMAHWWKMGFGGJ-CQSZACIVSA-N 439.541 4.238 30 40 IIEB CN1C(=O)/C(=C/c2ccc(Br)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 101087666 CTMDRJIJYNPLSX-ROLOMRMFSA-N 448.342 4.113 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)s1 102574967 CYWIMIWWWFYQMN-IDTYTIONSA-N 427.482 4.025 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)o1 409312131 DAHYLZJVZZVDRA-UHFFFAOYSA-N 431.334 4.433 30 40 IIEB C=CCn1c(SCC2(S(C)(=O)=O)CCCCC2)nc2sc(C)c(C)c2c1=O 1656058393 URVMMEZJVCKEOD-UHFFFAOYSA-N 426.629 4.100 30 40 IIEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 2619326 MUHFOFLWJGJQRU-UHFFFAOYSA-N 433.493 4.265 30 40 IIEB N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 8844466 OWBQVHRGWJSDJF-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccco1 9302367 CJVUBUDBOWJMAJ-UHFFFAOYSA-N 427.511 4.073 30 40 IIEB COc1cc(OC)c([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc(C)nn32)cc1OC 9410007 MQTBEUSVPVUVLU-VOIUYBSRSA-N 446.507 4.028 30 40 IIEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccncc3)oc12 13728239 QHFKRDHMNLVPMW-OAQYLSRUSA-N 441.443 4.010 30 40 IIEB C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19015219 FBKBKKWJYCSDCT-SANMLTNESA-N 439.559 4.007 30 40 IIEB C=CCn1c(SC[C@@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)nnc1C1CCCCC1 57647595 LIENJNVDJPQXPW-RBBKRZOGSA-N 427.618 4.357 30 40 IIEB O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 102864025 NMVQIAAVEFQZLQ-GHNGSUTGSA-N 434.275 4.280 30 40 IIEB C=CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1c(OC)cccc12 106549240 ZCGTXAQAUREEIX-FGSXEWAUSA-N 444.940 4.238 30 40 IIEB COc1cccc(/C=N/OCc2ccccc2C#N)c1OCC(=O)Nc1ccc(F)cc1 408594564 ILFQPBLASOMPSP-MZJWZYIUSA-N 433.439 4.274 30 40 IIEB CN1C(=O)/C(=C\c2ccccc2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409166528 CXFVUEHKBBBCRS-GDBHHJMHSA-N 441.940 4.046 30 40 IIEB CC(=O)Oc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409304771 KYIIHPLUZVBEFS-UHFFFAOYSA-N 442.313 4.264 30 40 IIEB O=C1C(Br)=C/C(=N\S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21 8438942 BAWKTFNZWIXBKX-ZBJSNUHESA-N 426.291 4.493 30 40 IIEB COC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 9461989 SSDDMFLSOAWXQU-NBCVKUGOSA-N 444.531 4.361 30 40 IIEB C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1nc2nc(C)cc(C)n2n1 9764556 OSTDEWLIFOGBBS-UHFFFAOYSA-N 441.535 4.191 30 40 IIEB Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] 13574650 KHPDRDURNCBRAY-FLFQWRMESA-N 444.407 4.030 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)NCCc1ccccc1 14133481 MTXKLBPHMZAHRK-UHFFFAOYSA-N 436.581 4.111 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 20189857 MOKNNFBNPKXCCB-QFIPXVFZSA-N 440.515 4.145 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 20981484 SYJWSWAWNZVOOS-OXJNMPFZSA-N 436.537 4.120 30 40 IIEB CC1=C(C(=O)OC(C)C)[C@H](c2cccc(C#N)c2)N(C)C(=O)N1c1ccc([N+](=O)[O-])cc1 36397951 RYGHNKIRMXFVFO-NRFANRHFSA-N 434.452 4.305 30 40 IIEB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 59484507 HUPPOJSJQPPKAW-QQNJPBSNSA-N 427.887 4.398 30 40 IIEB CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100975371 PSTJILMBBDCFPW-SWEJTURSSA-N 445.591 4.046 30 40 IIEB O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 1580163 DRSAQNVCIFAYMS-UHFFFAOYSA-N 442.262 4.239 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 9007801 SIPFLOFQLOVFNV-NRFANRHFSA-N 442.943 4.269 30 40 IIEB COc1cc(Br)c(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1OC 9634033 MFUGXRAGBDADAO-VMPITWQZSA-N 432.314 4.199 30 40 IIEB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 12982931 WBCRRMSMSNDWLN-HXUWFJFHSA-N 438.503 4.419 30 40 IIEB Cc1ccc(S(=O)(=O)OC[C@@H](COC(=O)c2ccccc2)OCc2ccccc2)cc1 16310707 PXMMPVOAHGXZSG-JOCHJYFZSA-N 440.517 4.143 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O 19015563 YJCNSZVXMGCLSC-JOCHJYFZSA-N 443.522 4.217 30 40 IIEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 70692129 MGAZFFQYKGEHGK-JADCLZJHSA-N 446.584 4.386 30 40 IIEB biogenic N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21 101027017 QXPVJWINYAUBGO-WGRFVUEKSA-N 434.499 4.092 30 40 IIEB CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(OC)ccc1OC 101284510 VJIFMHDEOOVLBM-OAQYLSRUSA-N 428.533 4.488 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)c1 101314096 JKEKGXFFZBYBPY-JBCNATCCSA-N 449.532 4.021 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 222325066 RVDYFDAXNLKYJU-PKFITIHFSA-N 426.394 4.352 30 40 IIEB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NC4(C#N)CCCC4)n3C)cc2C1 8965546 RLLLQQPWZHIDMV-AWEZNQCLSA-N 429.615 4.103 30 40 IIEB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 9254921 UIUNAOJMANTZFN-FLVLSHQESA-N 432.455 4.084 30 40 IIEB COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 12478158 JOMAEHBZUXNYRX-GHQGPNRLSA-N 448.556 4.159 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 24080994 RLOQUAQNFXQCHG-NRFANRHFSA-N 442.943 4.187 30 40 IIEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccccc1)N1CCOCC1 27750280 RTTXUBCFXVFNPT-OAQYLSRUSA-N 438.915 4.264 30 40 IIEB Oc1cc(F)c(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F 33355236 SRCIPCBMDVGBKL-UHFFFAOYSA-N 444.143 4.156 30 40 IIEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4cccc(Cl)c4)CC3)c2C#N)C1 34875405 MTFWTHHXGZUZHX-OAHLLOKOSA-N 428.989 4.159 30 40 IIEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4F)CC3)c2c1 44167593 BLVHEBGAZOCVKU-UHFFFAOYSA-N 432.499 4.177 30 40 IIEB CCCCCn1/c(=N\C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21 102750408 VLLQKUDJHDZZSN-HFTWOUSFSA-N 445.910 4.106 30 40 IIEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O 205784073 KTVPNRVDZCTQCY-OQLLNIDSSA-N 440.315 4.002 30 40 IIEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(F)cc2)NC1=O 408817714 YHHJNGCKHAEGQN-BOPFTXTBSA-N 431.286 4.492 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O 1531317804 VUMWVQOJXZFALH-OHBSIKEHSA-N 445.273 4.169 30 40 IIEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(C)cc2c1=O 6281438 JUWZJVWFLLJXOW-BKAZIGDYSA-N 444.487 4.332 30 40 IIEB C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 8425124 WKIVRIKIDBRFAQ-YBEGLDIGSA-N 431.275 4.220 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1 9312730 CZTOUKJMMVXJQF-HJPURHCSSA-N 426.472 4.184 30 40 IIEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O 11868874 BOBQTVAERLXWRV-MTJSOVHGSA-N 447.399 4.447 30 40 IIEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1cccc(C)c1 12482651 OMZVIAVFGZEJFF-TWMRLEJJSA-N 439.537 4.159 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N/c1ccccc1 17220358 RAVWGTMMHGUMOM-AULJNTNUSA-N 429.501 4.270 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20233499 AGQFLYNNDHTZPT-NRFANRHFSA-N 440.927 4.045 30 40 IIEB COC(=O)c1cccc(C#Cc2cccc(NCC(=O)Nc3ccccc3C(C)=O)c2)c1 30588196 RHVSGTDEJUYFLH-UHFFFAOYSA-N 426.472 4.126 30 40 IIEB CCOc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br 408929690 MPPTVPYBGOGKSP-SQNOIRBYSA-N 434.153 4.142 30 40 IIEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(C)C2=O)cc1 408950945 GXPFGZYZJDWXLD-KWKLDLJFSA-N 433.489 4.418 30 40 IIEB CCOC(=O)c1ccc(Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2C#N)cc1 1735469 BBMXMYSEICDMIK-UHFFFAOYSA-N 436.449 4.261 30 40 IIEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1 9271318 RQOUZEHVCIGNJL-AYWGPLOBSA-N 436.552 4.192 30 40 IIEB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)[C@@H](C#N)c1ccccn1 9283003 HTCDOZAECKEFBQ-INIZCTEOSA-N 431.835 4.034 30 40 IIEB COc1ccc(NC(=S)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1OC 13095567 FUWGFNKRTONDIM-UFFVCSGVSA-N 433.331 4.268 30 40 IIEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1 13723762 VKNHJUSFTAYGKK-QGZVFWFLSA-N 441.896 4.291 30 40 IIEB Cc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3C(F)(F)F)c(C#N)cc2c1 35313094 UEAKTGHKCBAKDY-UHFFFAOYSA-N 448.470 4.214 30 40 IIEB C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224618391 NDJAEWREMCPLAJ-UHFFFAOYSA-N 432.325 4.401 30 40 IIEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccccc3)c3ccccc23)C1=O 409129102 KBGLMMXXEAOHRE-BKUYFWCQSA-N 431.517 4.180 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 9069844 KVGGXZVGLQJFAS-QHCPKHFHSA-N 444.487 4.353 30 40 IIEB COc1ccc2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)[nH]c2c1 9834321 UWFJJUGTJZMYBE-UHFFFAOYSA-N 435.509 4.234 30 40 IIEB CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 11859793 YFCYIDJHWWAPCW-WJCPARMISA-N 436.942 4.030 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(-c2ccc(F)cc2)c1C 12527960 AFRFGUHSUZPQAU-UHFFFAOYSA-N 438.532 4.154 30 40 IIEB N#Cc1ccc(CS(=O)(=O)N[C@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 14201047 XSGUXRLSJWNLHD-OAQYLSRUSA-N 428.460 4.369 30 40 IIEB COc1cc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)ccc1OCC#N 16331416 MICDCMQWCMVZGC-WJDWOHSUSA-N 440.912 4.116 30 40 IIEB CC(C)C[C@](C)(C#N)NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 95957895 MSULNOSUQHXYTP-LJQANCHMSA-N 426.439 4.275 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 101287466 PEZKYVWJLHLNNK-AYWGPLOBSA-N 444.462 4.407 30 40 IIEB CC(C)c1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 101316664 TVXNXQDFMMGVSU-QPBJCBRQSA-N 442.606 4.044 30 40 IIEB COc1cccc(/C=N\NC(=S)Nc2ccccc2)c1OCc1ccc(C(=O)O)cc1 409184766 NBJWTUWOUVHMLP-OYKKKHCWSA-N 435.505 4.293 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 2772047 PPXPOVZWPJSIMQ-ZHRRBRCNSA-N 441.524 4.438 30 40 IIEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1O 8872323 ZLOIGRFFZGQXSM-LFVJCYFKSA-N 433.516 4.156 30 40 IIEB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 9042067 GPTHQLWOYDTXNC-GFCCVEGCSA-N 440.912 4.090 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 9271177 ZJGNBUNTXKDGRF-ZHHPLPSFSA-N 448.519 4.205 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 9350518 OFMKNMVUUWAMLJ-JOCHJYFZSA-N 429.476 4.044 30 40 IIEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 9358885 JIZVTCKKJBYBRL-HSZRJFAPSA-N 445.471 4.495 30 40 IIEB CCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 9737615 KOLKKQHYNTVHQU-UHFFFAOYSA-N 434.521 4.282 30 40 IIEB CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc1 9846345 QXDMMJSCAUZOFC-KHUIZHDGSA-N 441.553 4.464 30 40 IIEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccccc2OC)cc1OC 10412340 MBCYQSSPVUXUGE-IBGZPJMESA-N 426.513 4.482 30 40 IIEB N#Cc1cc([N+](=O)[O-])ccc1N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12527034 KSHPXAZTZFZUFG-UHFFFAOYSA-N 425.798 4.250 30 40 IIEB C=CCN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 12977304 MCPNBUKWESWCFR-LJQANCHMSA-N 435.461 4.019 30 40 IIEB N#Cc1cccc(NC(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c1 13129665 HZRFTSQEWBZLCZ-UHFFFAOYSA-N 438.559 4.457 30 40 IIEB CN1CCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)CC1 20347380 JGNPVADKZHHMCS-UHFFFAOYSA-N 428.561 4.153 30 40 IIEB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2F)C2=C(C[C@H](C)[C@H](C(=O)OCC)C2=O)N1 35401884 XTCPQGMXPXEZJO-GKCIPKSASA-N 443.515 4.172 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1 101288028 VLKIYDABHDOUBF-MOBKVPTQSA-N 430.435 4.412 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2)/C1=C(\O)c1cc2ccccc2o1 102502433 VLNJPBMSDYLXPV-MOBKVPTQSA-N 427.460 4.141 30 40 IIEB C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 218516991 BBTYIWMNTXLIMD-UHFFFAOYSA-N 428.554 4.377 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)SC1=S 408964135 BVDRULMZVJZKRO-UNOMPAQXSA-N 441.530 4.360 30 40 IIEB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409245026 MHSNCJNFRBZJGF-WOJGMQOQSA-N 440.297 4.202 30 40 IIEB COc1ccc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1 524729885 NDLGCWCIJSGFKB-SPSFWMDKSA-N 443.883 4.285 30 40 IIEB biogenic Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cc4c(cc3C)OCO4)CC2)n1 585295437 ZHMVQMHUBJFVNQ-UHFFFAOYSA-N 442.523 4.212 30 40 IIEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 1015297 HKOKVKUKTVMEMR-XDHOZWIPSA-N 442.468 4.074 30 40 IIEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1 4860043 QUYTVBSVFLQOHU-IRFCIJBXSA-N 427.552 4.078 30 40 IIEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 6135988 HHCGJMFJMGDFND-QFIPXVFZSA-N 431.467 4.065 30 40 IIEB CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 9846476 ISAJMECNKAYNCS-JOGXUEJDSA-N 445.928 4.107 30 40 IIEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1 12421328 KQABHXIVRFZNTH-UHFFFAOYSA-N 448.504 4.239 30 40 IIEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC 14400771 MUCHMDXUDZXMAN-UHFFFAOYSA-N 428.554 4.241 30 40 IIEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 20232252 ZVPKMGFSDUGYKE-JOCHJYFZSA-N 438.524 4.073 30 40 IIEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1Cl 27528480 UHNLIJCMONTDRX-VUUXHMSQSA-N 427.887 4.398 30 40 IIEB COc1cc([C@H]2NC(SC)=NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 33538650 QQKGAZOGGXLBLM-OAQYLSRUSA-N 441.509 4.409 30 40 IIEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 224757108 WXICFIWTBGYIDO-UHFFFAOYSA-N 431.695 4.392 30 40 IIEB COc1cccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c1O[C@@H](C)C(=O)O 409251239 UERJHWFPXWWWOK-CHROMADKSA-N 446.912 4.401 30 40 IIEB C=CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)c2ccc(OC)cc2)c2ccccc21 9049377 WRDPXBBYCLUHDW-SANMLTNESA-N 426.472 4.258 30 40 IIEB COc1cccc(-n2c(SCC(=O)Nc3sccc3C#N)nc3ccccc3c2=O)c1 9988398 RDZQOTBQIZPDEZ-UHFFFAOYSA-N 448.529 4.058 30 40 IIEB CCOc1ccc(NC(=O)c2ccc(NCC(=O)NC3(C#N)CCCCCC3)cc2)cc1 48236644 RXCMRXFICZFADK-UHFFFAOYSA-N 434.540 4.482 30 40 IIEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1 59566464 JDTHAVACODIIKC-IOCYEQIYSA-N 430.464 4.068 30 40 IIEB C=CCOc1c(Br)cc(CN2CCC(O)(C(F)(F)F)CC2)cc1OCC 96003595 ZNPGFNUQRLVUBD-UHFFFAOYSA-N 438.284 4.302 30 40 IIEB C#CCOc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC 408595364 WKULQHXXERODKK-CIAFOILYSA-N 433.258 4.319 30 40 IIEB CN/C(=N/c1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 2737187 HPPFSPYLYQHOTJ-MRXNPFEDSA-N 438.336 4.274 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8893815 VPEFNZQGQDIFSV-NRFANRHFSA-N 434.423 4.470 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 9275513 WOJANUTYNNVQMJ-JBCNATCCSA-N 426.944 4.412 30 40 IIEB COc1cc(C)c(CN(C)CC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)cc1OC 12998032 TZXBKFXGTWAYBM-UHFFFAOYSA-N 429.948 4.353 30 40 IIEB CC(=O)[C@H](C(=O)Nc1ccccc1)[C@@H](c1ccccc1)[C@@H]1C(=O)ON=C1c1ccccc1 103119145 VIVNKSWALYPTLZ-ZRBLBEILSA-N 426.472 4.191 30 40 IIEB COc1cc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)N(C)C2=O)c(OC)cc1Cl 103834794 RJBSNLXIAGOERZ-GOTYSUTNSA-N 447.944 4.256 30 40 IIEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cccc1OC 408534020 SBDQZWBUSCOEPC-UYRXBGFRSA-N 438.505 4.243 30 40 IIEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 409102452 ZUOHMJSCBMEDED-YDZHTSKRSA-N 427.435 4.369 30 40 IIEB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 2380081 LUSRFHFLDJYOOX-KKMKTNMSSA-N 444.495 4.180 30 40 IIEB Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccs1 2407271 WFMBSKQFCPTUEK-SRZZPIQSSA-N 439.547 4.005 30 40 IIEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1cccc(Br)c1 2463579 UNKXAEHZOKSKFE-GDBMZVCRSA-N 435.343 4.217 30 40 IIEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 8739666 HZAGBYUPMAJVAK-UHFFFAOYSA-N 428.832 4.135 30 40 IIEB O[C@@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(c2ccc(Cl)cc2)CC1 19891786 HRPCDZZGTASGJD-OAQYLSRUSA-N 447.966 4.273 30 40 IIEB CC(C)c1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1 25228158 AELLUTIIKLEOJV-UHFFFAOYSA-N 441.539 4.000 30 40 IIEB N#Cc1ccc(CN2CCCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)CC2)cc1 32753453 KPBZEVNYTVSPLI-UHFFFAOYSA-N 441.506 4.276 30 40 IIEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 107858072 FREDDKXBVKBWKT-ZVHZXABRSA-N 442.541 4.119 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 218491435 QWKFCNJIGCZZCE-ZDUSSCGKSA-N 443.352 4.351 30 40 IIEB NC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 408529307 HFBIEGATPRCEBD-BNUIPMERSA-N 429.501 4.359 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCCC 409070113 KPBLYLQMUGNFAK-CPNJWEJPSA-N 438.455 4.018 30 40 IIEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1 409103510 CAIDIXNQZPDAMJ-ZMOGYAJESA-N 436.424 4.112 30 40 IIEB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O 409168757 SHWJKVZKXOIAIV-UHFFFAOYSA-N 433.533 4.280 30 40 IIEB C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21 409232455 HXOOGRDORWDSML-KGENOOAVSA-N 427.529 4.229 30 40 IIEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12 1897315 OVIIMRSZNZEGEZ-LQKURTRISA-N 444.539 4.455 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc(C#N)c1)CC2 12979913 XLCDLTVXNKSESY-AREMUKBSSA-N 427.504 4.162 30 40 IIEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1[N+](=O)[O-])n1nc(C(F)(F)F)nc1N2 19642871 CVWVNAQFGZBMNA-BTDLBPIBSA-N 445.357 4.214 30 40 IIEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1cccnc1 102520441 PEHNMEDRPBUEOI-MRJHHRETSA-N 434.879 4.366 30 40 IIEB C=CCOc1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1 219159445 YCMQBKHOELRMNT-UHFFFAOYSA-N 434.517 4.374 30 40 IIEB O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc2c3c(cccc13)CC2 226861885 XQKZOEYHHZJDOL-UHFFFAOYSA-N 429.453 4.008 30 40 IIEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)cc1F 803965 KNLLVPHYBDMALT-UHFFFAOYSA-N 425.416 4.358 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O 2618977 UGGNDVSXEWTXCC-LBPRGKRZSA-N 444.900 4.263 30 40 IIEB CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1 3190522 HKJWKWJZMPINAA-IOXNAGQWSA-N 437.495 4.225 30 40 IIEB biogenic CCCCCCCCOc1cccc(OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1 10708624 VXBGAZOARQZKJI-UHFFFAOYSA-N 434.558 4.091 30 40 IIEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21 13113152 CNIRDLAMRNXKFI-UHFFFAOYSA-N 438.528 4.254 30 40 IIEB N#Cc1ccc(N2CCC(C(=O)N3CCC(c4nc5cc(Cl)ccc5o4)CC3)CC2)nc1 40135082 FNRZPKWHBXQELV-UHFFFAOYSA-N 449.942 4.370 30 40 IIEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(OC)c4)CC3)c2c1 44167394 PSVRYEAOCUAACL-UHFFFAOYSA-N 428.536 4.210 30 40 IIEB C[C@](C#N)(NC(=O)CN1CCC[C@@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1)C1CC1 72308659 NZMYNCPRAHPWNQ-WIYYLYMNSA-N 431.462 4.041 30 40 IIEB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2)cc1C 222810838 XEOJEQOTPVBBOW-UHFFFAOYSA-N 449.532 4.302 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(F)c1 408702598 LDVYQWZCZPPNHI-FQEVSTJZSA-N 442.443 4.127 30 40 IIEB CN(C)c1nc(N/N=C/c2cccc(Br)c2)nc(Nc2ccc(F)cc2)n1 408721456 QVVJJGSPMPPMAY-SRZZPIQSSA-N 430.285 4.029 30 40 IIEB COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)c(Br)c1O 408911761 DETHPYUNFAECEE-UHFFFAOYSA-N 438.071 4.388 30 40 IIEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O 409048033 QMLLBRFGBJGYJK-OQLLNIDSSA-N 435.238 4.364 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)cc1 1531283500 ZJOCUQZMFRQCEI-YDZHTSKRSA-N 442.313 4.309 30 40 IIEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 2055136 JOTUOPGQKHAIIW-IBGZPJMESA-N 432.314 4.155 30 40 IIEB O=S(=O)(O[C@]12CCCC[C@H]1CN1CCCC[C@@H]1C2)c1ccc(Br)cc1 5734887 YZGDDDCSUZZKDE-WDYCEAGBSA-N 428.392 4.342 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1 9263506 DTJUEMOWJAYVBL-LBPRGKRZSA-N 441.538 4.462 30 40 IIEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 9312732 CZTOUKJMMVXJQF-QMHKHESXSA-N 426.472 4.184 30 40 IIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1OC 9348851 HSTUVXPQHUGVJJ-OAQYLSRUSA-N 442.475 4.196 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 13286159 DAPMSDRZMYYKSJ-RVFSJAKDSA-N 429.907 4.484 30 40 IIEB C=CCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2O)SC1=S 13476534 SMDDYCUUJLSDCI-BJMVGYQFSA-N 435.162 4.304 30 40 IIEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(Br)cc1OCC#N 15931966 LZRBKCBOBFBIHJ-YVLHZVERSA-N 444.310 4.252 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1 19235518 YYNYGYVTPJEDAG-NDEPHWFRSA-N 439.559 4.434 30 40 IIEB CCCN1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)C1 20567169 DKAQBQRCNPZVFK-YSURURNPSA-N 440.960 4.311 30 40 IIEB Cc1c(/N=C/c2cc(Br)c(I)o2)cccc1C(=O)O 59104888 IIZKDYUHSHXISC-OMCISZLKSA-N 434.027 4.404 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(F)cc1 66091524 LMBQTDNLVRYTOO-OAQYLSRUSA-N 427.472 4.229 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 100556089 XJSQYBFTSRJNRL-PNHZJWGWSA-N 444.462 4.166 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N/c1ccccc1 104300110 YVTMKYJETDMEKV-KWZOLKRCSA-N 429.501 4.270 30 40 IIEB O=[N+]([O-])c1ccc(COc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 112254387 VXNXDQJGNBCWCT-CIAFOILYSA-N 437.368 4.436 30 40 IIEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OC 409076619 BFIFWLQXBVOMGS-WJDWOHSUSA-N 435.318 4.248 30 40 IIEB C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409293865 JPVVNERBSNEVKG-UHFFFAOYSA-N 430.464 4.247 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccccc1 409328684 ZUYWLNKQQLDVEP-SFHVURJKSA-N 449.580 4.303 30 40 IIEB C=CCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 2503521 GTZKFXOHSUOXPP-NRFANRHFSA-N 444.553 4.109 30 40 IIEB COC(=O)c1ccc(COc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 3278745 ONXCNGRNTSKIGK-BUVRLJJBSA-N 425.554 4.183 30 40 IIEB COc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccc(Br)cc1 8766353 DTQLSEBTGHDFSJ-KEBDBYFISA-N 433.331 4.108 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc(Br)c2)no1 8827559 KVXUXRIHTZLHQJ-KRWDZBQOSA-N 443.253 4.430 30 40 IIEB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccccc3)c3ccccc32)cc1OC 8919050 XBAJRQXJFBPMRS-HSBSSIIGSA-N 443.499 4.111 30 40 IIEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(F)cc1 9380512 PHAYAYWVBSOHCD-JOCHJYFZSA-N 441.499 4.394 30 40 IIEB COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2ccc(Br)cc2)cc1 13617223 RVHLVLSDGMTVBY-APOTWCRESA-N 432.343 4.312 30 40 IIEB O=C(OCCc1c[nH]nc1C(F)(F)F)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 40157150 HWODDKNHQMQAJU-UHFFFAOYSA-N 436.287 4.172 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)o1 1531291455 OPEWAEIUVIRESQ-LPYMAVHISA-N 429.318 4.187 30 40 IIEB COc1ccc(NC(=O)c2ccc(-n3c(N)c(C#N)c4nc5ccccc5nc43)cc2)cc1 2275295 KQARPEYKZAPVNI-UHFFFAOYSA-N 434.459 4.288 30 40 IIEB O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccccc2)C(Cl)(Cl)C1(Cl)Cl 6198840 GLEZWAWLNZNGTR-FYJGNVAPSA-N 437.131 4.409 30 40 IIEB COc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(Br)c1OC(C)=O 16321775 WRJCCRPBAITIHA-YBEGLDIGSA-N 447.310 4.275 30 40 IIEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccccc1 100902697 LRZYJXAWMJQQBF-PRMAFZJDSA-N 435.530 4.082 30 40 IIEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102929271 CCIKKUOHOOEKKN-HOGKFDNTSA-N 449.459 4.014 30 40 IIEB C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(SC)cc1 224979253 PFLAFPUWKUHWEQ-UHFFFAOYSA-N 445.347 4.394 30 40 IIEB CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409124534 ICECVCCCPLAQTA-UHFFFAOYSA-N 441.487 4.459 30 40 IIEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(Cl)cc1 409341670 FGRVTYUNHKDZJV-UHFFFAOYSA-N 435.867 4.225 30 40 IIEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1 1081802711 QRWXVGKZHPZJLW-QKXOWGBTSA-N 444.439 4.467 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)o1 8845845 LTEONIDLDAZDQN-NYHFZMIOSA-N 430.460 4.085 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c(OC)c1 9462103 FMKAGMPVLYSUOH-NRFANRHFSA-N 434.448 4.092 30 40 IIEB N#Cc1c(N)nc(SCC(=O)NCc2cccc(Cl)c2)c(C#N)c1-c1cccs1 19852321 UTZHZCDFRQPVFD-UHFFFAOYSA-N 439.953 4.198 30 40 IIEB C=CCN1C(=O)/C(=C/c2csc(N(C(C)=O)c3ccc(OC)cc3)n2)SC1=S 23055077 AWBSQXONUDVRCC-YBEGLDIGSA-N 431.564 4.224 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 27103904 OMGBHCUSGBVKBP-GOSISDBHSA-N 449.580 4.303 30 40 IIEB COc1cccc(NC(=O)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1 35313834 XIODXRIOTRPDLW-UHFFFAOYSA-N 429.524 4.476 30 40 IIEB C[C@H](c1ccc([S@@](C)=O)cc1)N(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 72311054 LCAMPDVOAOYIBZ-HOLBHBGLSA-N 429.611 4.258 30 40 IIEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 102707288 WSSXLWSBVLLSPW-HOGKFDNTSA-N 448.475 4.407 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC 408868671 NIXKYLSVWKTSQQ-WJDWOHSUSA-N 440.883 4.142 30 40 IIEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccccc1 409076451 AKYFMFGPQWVDRP-HKWRFOASSA-N 449.484 4.198 30 40 IIEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(F)cc1 409237979 KQDCNGQKPZLQJW-NPTABWGZSA-N 431.445 4.375 30 40 IIEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1 409293848 JNYWGDUKXIVCML-UHFFFAOYSA-N 435.119 4.366 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 409326244 IVZZBZFTCDAKAE-UHFFFAOYSA-N 448.704 4.376 30 40 IIEB COc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2O)cc1OC 1427483 VNHBIMXVOHPTQE-CNHKJKLMSA-N 431.080 4.391 30 40 IIEB COc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)ccc1OCc1ccc(Cl)cc1 3582158 CWMJRLFNMGRUAC-XPUAEESYSA-N 426.852 4.156 30 40 IIEB Cc1ccccc1-n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccncc1 9120999 PSCINZQQTFHVKJ-SFHVURJKSA-N 446.580 4.461 30 40 IIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OC 9434839 LLNGELOIJWIKEL-IBGZPJMESA-N 439.895 4.489 30 40 IIEB COc1cccc(N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)c1 10036479 WIRGHRGSXYATQV-UHFFFAOYSA-N 438.597 4.048 30 40 IIEB COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13552057 JGZRINNKRWTTRN-JTSKRJEESA-N 430.460 4.433 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccnc2)C1 19015890 OTMNATPPHJVSHX-MHZLTWQESA-N 426.564 4.271 30 40 IIEB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CO/N=C/c2ccccc2OC)cc1 40159319 UHIMUUZIKPIJGJ-FXZATJRASA-N 443.503 4.432 30 40 IIEB C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F 62488003 PBKLMIFXTXRZJV-UHFFFAOYSA-N 449.448 4.026 30 40 IIEB CN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(C#N)cc1 83868032 ZJZAZGDYCQCWGC-UHFFFAOYSA-N 432.402 4.365 30 40 IIEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O 102577256 NPABCWWKNVJEKZ-FQEVSTJZSA-N 431.492 4.080 30 40 IIEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC 408570306 KWLQEDVWIJTXQA-FQEVSTJZSA-N 444.488 4.398 30 40 IIEB CN(C)c1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1 408748910 IYONVKMYENYXMS-MHWRWJLKSA-N 449.317 4.249 30 40 IIEB C/C(NC(=O)Cc1cc(F)cc(F)c1)=C(/O)N=C(C(=O)OC(C)(C)C)c1ccccc1 1560410197 IWMRPIOLIUEPLO-BCDVJSPVSA-N 430.451 4.202 30 40 IIEB COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCCC(C)C 9415278 FDEHDASVAPSWSF-WUXMJOGZSA-N 431.554 4.267 30 40 IIEB C=CCN(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccccc1C(F)(F)F 9914077 TZHSEOQSYVOYDI-UHFFFAOYSA-N 426.460 4.138 30 40 IIEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=N/n1c(=O)[nH]c2ccccc2c1=O 9933818 RYOULFACSPUFFL-MUFRIFMGSA-N 446.466 4.176 30 40 IIEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)c1 32815221 HNWQWOSUCOBDMP-SFHVURJKSA-N 438.336 4.047 30 40 IIEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1sc2c(c1C(=O)O)CCCC2 107755780 RVMRNDXELSKEBP-FOKLQQMPSA-N 439.497 4.482 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409338602 MVHBWTCXVRQDLR-GOSISDBHSA-N 449.580 4.303 30 40 IIEB CCOc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384419 HFFRZBPJEGLMEU-MFKUBSTISA-N 444.447 4.261 30 40 IIEB CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1cc(Cl)ccc1OC 8708230 ANIJYNJCOXRZRJ-UHFFFAOYSA-N 439.693 4.399 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2cc(OC)ccc2OC)cc1 12389938 ZDTIQGOIZJJUIY-FPTDNZKUSA-N 448.479 4.075 30 40 IIEB COc1ccc([C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c(OC)c1OC 13567874 NYHYBBONOGETIW-QGZVFWFLSA-N 425.456 4.379 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 20633244 UOPIUUJCIBVALM-NRFANRHFSA-N 435.480 4.080 30 40 IIEB C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 24607221 WNYMEMIYPZKQNT-UHFFFAOYSA-N 448.972 4.085 30 40 IIEB CC(C)CSc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 95448461 SMYRMZUHKFRWNV-UHFFFAOYSA-N 438.553 4.173 30 40 IIEB CCC(=O)N1CCN(c2ccc(/N=C/c3cc(C)cc(Br)c3O)cc2)CC1 100025108 YLRSRENAUDOMNN-OEAKJJBVSA-N 430.346 4.272 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2Cl)cc1 100230878 COQFUICHZXAQKY-BQLPPPQFSA-N 432.907 4.306 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccs1 102890181 ZWZOEOKNNDWABU-NHFXJNLRSA-N 429.538 4.241 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1 408771336 HDRBWFIUGMOEDG-LPYMAVHISA-N 446.370 4.477 30 40 IIEB C[C@H](Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409403426 LTPPIDAAYRHFNQ-HNNXBMFYSA-N 447.878 4.451 30 40 IIEB N#Cc1c(NC(=O)CSc2nnnn2-c2ccc3ccccc3c2)sc2c1CCCC2 9190519 GOWZZMOKPCMSPY-UHFFFAOYSA-N 446.561 4.358 30 40 IIEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC 9583024 SOWKPKROLIWAJQ-HXUWFJFHSA-N 440.540 4.229 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 18063776 JLTGSWZRZBQWBB-UHFFFAOYSA-N 430.487 4.154 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218667914 XAYKCJONAIAFOJ-KNKQGSTJSA-N 449.956 4.051 30 40 IIEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1Cl 409200927 KKFBBFBMUVAJED-AQTBWJFISA-N 434.945 4.037 30 40 IIEB CCOc1cc(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409304649 KJGOYHLDNZCAMM-UHFFFAOYSA-N 444.329 4.455 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 409354017 WMFVCANMRNPQRQ-MHWRWJLKSA-N 448.422 4.344 30 40 IIEB N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 9210246 AQULJRSRXRODPA-CHQSNSNVSA-N 437.474 4.072 30 40 IIEB COc1ccc(-c2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cs2)cc1OC 9496649 GBKCGEYQGPXOHO-UHFFFAOYSA-N 437.477 4.036 30 40 IIEB C=CCOc1c(Br)cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC 11332186 FFVGAADDQPFZOE-GQCTYLIASA-N 444.281 4.250 30 40 IIEB CC(C)(C)c1ccc(CCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 12849720 POYCIVGZAPWDSO-UHFFFAOYSA-N 429.568 4.305 30 40 IIEB C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 13424351 JLBAMURVIGUXON-RLYGRLLTSA-N 436.489 4.029 30 40 IIEB CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 13656476 IVYXEZKQXXMJBI-GXHLCREISA-N 430.840 4.153 30 40 IIEB Cc1c(C#N)c(NC(=O)CN[C@@H](C)c2ccc3c(c2)CCCC3)n(C[C@@H]2CCCO2)c1C 14165260 BHCKVAFRQICGSI-MBSDFSHPSA-N 434.584 4.324 30 40 IIEB N#Cc1c(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)sc2c1CCCCC2 15910252 HECWKAGAOLMPJN-UHFFFAOYSA-N 428.485 4.173 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O 19015227 LSWWAUJFUMOSQH-DEOSSOPVSA-N 425.532 4.078 30 40 IIEB O=c1c2c3c(sc2ncn1/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)CCCC3 34782523 RMYWTDUBZOUDAD-GATIEOLUSA-N 447.476 4.315 30 40 IIEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cnoc2C)ccc1Cl 89545073 CBACFXGGARILOK-UHFFFAOYSA-N 431.901 4.270 30 40 IIEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 222281958 XYXVFTSWXINOOS-LCCYIKSTSA-N 425.828 4.039 30 40 IIEB COc1ccc(/N=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1 409209414 FJMXCCTTYKCEOU-UFWORHAWSA-N 443.091 4.434 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1Cl)OCO2 1531333364 IVZZBZFTCDAKAE-LSFURLLWSA-N 448.704 4.376 30 40 IIEB CCc1cccc(C)c1N1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N 3425337 FPVRHBQKBXIUAC-UHFFFAOYSA-N 435.549 4.415 30 40 IIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1 12418728 KGICULRQFNNOFM-JXMROGBWSA-N 434.521 4.139 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccs2)cc1 16734883 LHGWDAAIAKUKCU-NRFANRHFSA-N 440.565 4.233 30 40 IIEB Cc1ccc(C)c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1 22699845 VZDRZPJKXXQPEU-UHFFFAOYSA-N 445.610 4.285 30 40 IIEB COC(=O)c1sccc1-c1ccc(/C=C\C(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)o1 33380800 GCQOENCDHMOHKB-RQOWECAXSA-N 427.390 4.328 30 40 IIEB COc1ccc(C2CC(=O)C(=CNc3[nH]nc(C)c3-c3ccccc3)C(=O)C2)cc1OC 101267512 UUJAFNZJTZZHCH-UHFFFAOYSA-N 431.492 4.414 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 102704881 XARVQHSLPNAWKZ-NHFXJNLRSA-N 429.538 4.159 30 40 IIEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OCC(=O)O 408532631 OILWOSPMPNPPFM-YVLHZVERSA-N 446.912 4.402 30 40 IIEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1 408981826 CUUWULJIZBKWOI-DHDCSXOGSA-N 444.274 4.125 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)c(C)c2)C1=O 409007267 OMULAPUYGOVCBI-UYRXBGFRSA-N 437.517 4.174 30 40 IIEB CCc1nnc(S)n1/N=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 8779569 PIDAIISIBVXBHQ-SRZZPIQSSA-N 447.358 4.362 30 40 IIEB O=C(c1ccccc1)c1ccc([C@H](C(=O)N/C=N/O)c2ccc(Br)cc2)cc1 8873816 KVWYFFLZYIMNGB-FQEVSTJZSA-N 437.293 4.346 30 40 IIEB CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 9053916 WOIIBKOHLPDNCL-SEAWGRMISA-N 430.840 4.153 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)C(=O)Nc1nccs1 9263069 RRVJCPRCIGZFJR-HNNXBMFYSA-N 429.571 4.236 30 40 IIEB CC1(C)Cc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)CO1 13576250 OJTLVNJUWDNFKV-LIMNOBDPSA-N 427.917 4.394 30 40 IIEB N#CC1(NC(=O)COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CCCCC1 36240727 XPCMWJHKCWASNN-UHFFFAOYSA-N 448.548 4.159 30 40 IIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cccc(OC)c1OC 97104923 AJWVXODHGISZKW-AUSIDOKSSA-N 440.492 4.040 30 40 IIEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 101313862 VLQMJEZUUTWGGF-XWGOGYMWSA-N 444.981 4.051 30 40 IIEB COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 102799942 NRUJSZUDFBGJEB-SADKCHQCSA-N 430.416 4.230 30 40 IIEB C=CCn1c(SCC(=O)NCCCc2ccccc2)nc2sc(CC)cc2c1=O 2642344 SFGILTWOVMNLOK-UHFFFAOYSA-N 427.595 4.048 30 40 IIEB C=CCN1C(=O)[C@@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 9948500 IHRHPZUHHAIESQ-MPBGBICISA-N 434.717 4.342 30 40 IIEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1 13723765 VKNHJUSFTAYGKK-KRWDZBQOSA-N 441.896 4.291 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1cccs1 20309089 VXBCXIMVMXHVOT-HXUWFJFHSA-N 436.533 4.137 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 102698818 OKLOXHGTNCJUBS-AYWGPLOBSA-N 447.487 4.235 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1 102861436 XBEKZEYAKXPQJK-QHGVZKGJSA-N 448.563 4.164 30 40 IIEB O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102862344 VOGGFPZRWWSBAY-NHFXJNLRSA-N 445.387 4.129 30 40 IIEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 409123146 FCTRLIORAPIYLH-GZTJUZNOSA-N 431.261 4.246 30 40 IIEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 719233 LJMGDPDHFDNDJQ-IBGZPJMESA-N 446.297 4.264 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C#N)c1)n2CC 9057964 CWYPLRMKJFMQDD-UHFFFAOYSA-N 428.583 4.251 30 40 IIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 21799813 SNNFDGHNYQRAEX-LFYBBSHMSA-N 446.482 4.217 30 40 IIEB C=CCN(C(=O)CCn1cc(Br)ccc1=O)c1nc(-c2ccccc2)cs1 72300990 XPWIBXIJMAFHAI-UHFFFAOYSA-N 444.354 4.344 30 40 IIEB CCCCCCCCOC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)OCCCC 104036926 GXMSCSVUHKUYLI-SFHVURJKSA-N 434.526 4.402 30 40 IIEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 138618034 AIPDHJPPNYVCHT-YRWWLWIFSA-N 431.554 4.011 30 40 IIEB C=CCOc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 224087391 YTGCOVAPMOFHJW-UHFFFAOYSA-N 442.562 4.386 30 40 IIEB COc1ccc(C2=C(Nc3ccc(C(=O)N4CCOCC4)cc3)c3ccccc3C2=O)cc1 1089413 GMRDXVYIRNZUCM-UHFFFAOYSA-N 440.499 4.344 30 40 IIEB COc1cc(OC)c(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1 2210264 GYGATHZNYBYRHT-NKVSQWTQSA-N 439.324 4.449 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 8739796 RQOHRCQABMKTTE-QHCPKHFHSA-N 444.487 4.267 30 40 IIEB N#Cc1c(O)nc(SCC(=O)Nc2ccc(Br)cc2)nc1-c1ccccc1 9042022 RCBPFHBBCANYKI-UHFFFAOYSA-N 441.310 4.214 30 40 IIEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 9054245 NXGMIGMYDBAFCK-KSEXSDGBSA-N 430.412 4.397 30 40 IIEB C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)N(CCC#N)c1ccccc1 9254772 NDWRLZKIVGODFN-QGZVFWFLSA-N 448.596 4.384 30 40 IIEB COc1ccc(Br)cc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1ccccc1 9380250 GPZUKTKRRWKKHB-PBTUDLSPSA-N 432.343 4.312 30 40 IIEB COc1ccc(CNC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1OC 9714494 WIEVZDGMVBKKKJ-UHFFFAOYSA-N 446.532 4.093 30 40 IIEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(Cl)c1 13423932 BYIHOISWJRMVMW-YZNZPZSRSA-N 431.901 4.018 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 18179585 BRJMPWFLSAKBIC-OAQYLSRUSA-N 448.862 4.242 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 104085279 ILNSFCNKSNXQKB-MRJHHRETSA-N 432.407 4.356 30 40 IIEB COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccccc1 105509120 FEXLLSRSMDKFTK-JQBIEYAESA-N 431.945 4.337 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(C)ccc1C 409350135 XPKZKUJQVPLXAH-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3c[nH]c4cccnc34)CC1)CC2 1776011416 WCACOZYSPULOGA-LBZQVFOQSA-N 427.552 4.172 30 40 IIEB COC(=O)[C@@]12Sc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccccc1 3772464 QZUYIJVMYNAESD-VWLOTQADSA-N 442.496 4.101 30 40 IIEB CN1/C(=C2/S/C(=N\c3ncn[nH]3)N(CCc3ccccc3)C2=O)Sc2ccccc21 4089396 RZTUJKKOBHEMFF-NEFZQGAXSA-N 434.550 4.022 30 40 IIEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 8743853 LILDGWPPVPTUFT-QHCPKHFHSA-N 445.519 4.339 30 40 IIEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Cl)cc1 9076372 YOVCXSIMQJJOEO-PZLKWIMZSA-N 435.336 4.334 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)c(O)c2)cc1OC 9576787 RKDCUJJNBIDSMH-NPMXOYFQSA-N 448.475 4.370 30 40 IIEB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc12 10187666 FTYBGNSXMMAGMW-UHFFFAOYSA-N 430.489 4.427 30 40 IIEB N#Cc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Br)cc2)o1 10475640 GOYOSPDVSYYNJY-UHFFFAOYSA-N 429.299 4.025 30 40 IIEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1 18197103 GIVWWENJDNVJDX-BTYIYWSLSA-N 447.491 4.099 30 40 IIEB C[C@@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc(C#N)c(Cl)c1 18464525 ZGWJCENDAFNWLI-ROLFPQFPSA-N 447.274 4.220 30 40 IIEB Cc1ccc2nc(N/N=C/c3cc4c(nc3[N+](=O)[O-])OCO4)nc(-c3ccccc3)c2c1 46085275 HOTTXNSWSLODBR-FOKLQQMPSA-N 428.408 4.083 30 40 IIEB CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)CCc1ccc2c(c1)OCCO2 102854401 UFCZEHSZPMSJIE-PGIRIEJUSA-N 426.538 4.441 30 40 IIEB N/C(=N\OC(=O)[C@H]1CCCN1C(=O)c1cccs1)C(c1ccccc1)c1ccccc1 8986222 FQSPSMLTFQKVSK-LJQANCHMSA-N 433.533 4.000 30 40 IIEB C#CCOc1c(I)cc(/C=C2/C(=O)Nc3ccccc32)cc1OCC 9296344 DKRCHRGPJBLRAT-XNTDXEJSSA-N 445.256 4.195 30 40 IIEB Cc1nc2cc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)ccc2n1-c1ccccc1 10992736 BBLWVUKUFBAPHL-UHFFFAOYSA-N 430.508 4.176 30 40 IIEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(C(=O)O)cc1 12364070 HCBKXUBSLJFOCI-MYYYXRDXSA-N 447.516 4.258 30 40 IIEB C=C(C)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CN(C)CC4 19995467 AEHWAIGCRUOYCE-UHFFFAOYSA-N 437.594 4.059 30 40 IIEB N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1 21799574 UTLIYKRJKPQRSZ-RMKNXTFCSA-N 436.874 4.472 30 40 IIEB CCc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1 22942421 LSAUVQXTSZTGJC-OHYPFYFLSA-N 438.575 4.492 30 40 IIEB COc1ccc(CCN[C@@H]2Oc3ccc([N+](=O)[O-])cc3-c3nc(C)c(C#N)cc32)cc1OC 31795678 XAYIXZUJZHUMCG-XMMPIXPASA-N 446.463 4.077 30 40 IIEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OCC)c1 59535839 DJLYQTZPPJEPBJ-WSDLNYQXSA-N 436.375 4.245 30 40 IIEB COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccccc3C)C(=O)c3ccccc32)cc1 100822279 ZKEKXLVPIVIDIM-ROMGYVFFSA-N 432.501 4.374 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1 102881115 VSVRHJNOVNSADE-NHFXJNLRSA-N 439.874 4.188 30 40 IIEB CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccccc1[N+](=O)[O-] 105820147 MYJWZKWNZGNMDI-LRWZUSMTSA-N 430.461 4.104 30 40 IIEB C=CCN(Cc1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224482024 PBOOHNCCESOMJG-UHFFFAOYSA-N 441.940 4.364 30 40 IIEB C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N/O)[C@@H]6C[C@@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 245224313 UVCZBQKGSYAGJD-HSSIRBGWSA-N 444.660 4.147 30 40 IIEB CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O 409002601 VOLNXCYYPDSOCA-UYRXBGFRSA-N 426.498 4.341 30 40 IIEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)C(C)=C2C(=O)OC)c1 409023409 MJCBKDIPAODIQA-JWGURIENSA-N 447.487 4.305 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 409166559 FFIJDEIYXKQFPH-DEDYPNTBSA-N 438.505 4.243 30 40 IIEB CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccccc1Cl 409262358 ICXIRTHDTKOEEN-UKWGHVSLSA-N 427.682 4.327 30 40 IIEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 409277699 CISRJIAZYQFVSQ-UHFFFAOYSA-N 442.313 4.182 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC 1531269924 QMJACVKIHLODPQ-YDZHTSKRSA-N 443.345 4.068 30 40 IIEB CC(/C=C\c1ccccc1)=N\NC(=S)SCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C 8383339 BSDWPQGOMMDYPO-BBUQHJMUSA-N 429.611 4.452 30 40 IIEB N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8844456 AERCNIBQBIZLAL-UHFFFAOYSA-N 427.291 4.482 30 40 IIEB CCNC(=O)C[C@H]1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O 9846393 CVYFMBVHVNFTCR-IPQBESIJSA-N 445.972 4.049 30 40 IIEB N#CCCN(C(=O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S)c1ccccc1 12032419 WMIGBZGAGJBSTL-OBGWFSINSA-N 425.535 4.208 30 40 IIEB COC(=O)[C@@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1cccc(Cl)c1 12950252 JWVDVPDNHUNRIB-HGFPGGDJSA-N 429.687 4.121 30 40 IIEB COc1ccccc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859805 RMBOSHBAPYVJPO-UHFFFAOYSA-N 426.885 4.114 30 40 IIEB Cc1cc(C)c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(C)c1 16035360 MVFHOOVQQNSWDK-UHFFFAOYSA-N 437.293 4.334 30 40 IIEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F 26533469 UGBUYVCJJXJSOO-KRWDZBQOSA-N 439.424 4.282 30 40 IIEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc(OC)c(Cl)c2)=N1 57401480 DLFNBMHTBKPLFW-UHFFFAOYSA-N 444.944 4.270 30 40 IIEB Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O 59484506 HUPPOJSJQPPKAW-ZQFKLAOWSA-N 427.887 4.398 30 40 IIEB COc1ccccc1/C=C1/SC(=Nc2cccc(I)c2)NC1=O 408748794 HOIGHZDLCPTABZ-OQLLNIDSSA-N 436.274 4.191 30 40 IIEB CCCOC(=O)C[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC(=O)OCCC 5431073 BCTOPYYFVPKCCG-UHFFFAOYSA-N 430.674 4.166 30 40 IIEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 6889064 QNDFDNJSEMFXST-UHFFFAOYSA-N 425.529 4.190 30 40 IIEB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)NC1(C#N)CCCCC1 8882718 PXPYJPSZPUCGGP-UHFFFAOYSA-N 427.526 4.083 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 8996567 ZCRSNYDPYKPNFQ-NRFANRHFSA-N 434.448 4.173 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 9446798 CNMIHFASXYGTHU-MRXNPFEDSA-N 439.518 4.052 30 40 IIEB COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4cccc(OC)c4)ccc3C2=O)c1 9487944 MIDLVEPMLDVUOO-FMCGGJTJSA-N 431.444 4.338 30 40 IIEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)cc1OC 13567866 MLNVMKZBQKOWFB-OAHLLOKOSA-N 425.456 4.379 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(OC)c1 13690909 MSXRFDPBRPCSMX-QFIPXVFZSA-N 448.450 4.016 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1 20059123 KSJOPNKLNOCBBQ-JBEBIEQOSA-N 447.535 4.260 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F 20132512 DSLAFTKRLCBGKK-QFIPXVFZSA-N 436.483 4.492 30 40 IIEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1cc(=O)n2c(C)csc2n1 23819795 FCFDQKZVIHPXFP-UHFFFAOYSA-N 439.566 4.022 30 40 IIEB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C#N)c2)cc1)c1ccccc1 222856980 KMIFMQVUCHSQIN-GOSISDBHSA-N 433.533 4.169 30 40 IIEB N#Cc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1 509672629 VWFHHFDAZIUROV-QFIPXVFZSA-N 439.475 4.050 30 40 IIEB Cc1c(/N=C/c2cc(Br)c(Br)o2)c(=O)n(-c2ccccc2)n1C 3209460 VNDGSWYNMPSKGP-DJKKODMXSA-N 439.107 4.353 30 40 IIEB CCCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nnc(-c2cccs2)o1 8901122 UCKVANJWSQNERI-UHFFFAOYSA-N 427.555 4.071 30 40 IIEB COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1 9252881 JPBLKDWZLDAXBY-NRFANRHFSA-N 442.475 4.196 30 40 IIEB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 12982930 WBCRRMSMSNDWLN-FQEVSTJZSA-N 438.503 4.419 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ncc([N+](=O)[O-])s2)cc1 16700100 RLJLNNGUDDSCCY-HNNXBMFYSA-N 427.463 4.204 30 40 IIEB O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2ccccc2c1 102645584 WXCHUKXETRROMH-QINSGFPZSA-N 430.489 4.239 30 40 IIEB O=C(Cn1cc(/C=N\c2ccc(Br)cc2)c2ccccc21)N1CCOCC1 408859597 YNGPBXUBXMVFAJ-QRVIBDJDSA-N 426.314 4.013 30 40 IIEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1 409199629 PQCXVKYZUPOFTH-WDZFZDKYSA-N 436.265 4.044 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1C)OCO2 1531269717 FLHPADLTQGSJPZ-FOKLQQMPSA-N 442.313 4.421 30 40 IIEB C=CCn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CC(C)(C)OC3 2183019 YLOVSMRXAUTVBM-UHFFFAOYSA-N 436.599 4.321 30 40 IIEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1 3321300 BBXSRKVFLWZLIG-UHFFFAOYSA-N 440.670 4.294 30 40 IIEB CN(C)c1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(N(C)C)cc2)cc1 8397178 WCMBLOVTDUHOHO-UHFFFAOYSA-N 448.483 4.500 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnc(NC3CC3)s2)n(-c2cccc(F)c2)c1C 8720895 RBTIBEYQPKBHAM-UHFFFAOYSA-N 442.545 4.262 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9446540 YJJWTEMKLFVUAO-XCLFUZPHSA-N 447.516 4.261 30 40 IIEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 9601158 DRJJMCGWISKRMC-VWOFGYOZSA-N 439.537 4.152 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19015695 SGLQAIZMSQXTMB-CUBQBAPOSA-N 443.591 4.392 30 40 IIEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccc(Cl)cc1 20308997 MENDOWZVSBCBRO-LJQANCHMSA-N 449.334 4.229 30 40 IIEB C[C@H](NC(=O)CON=C1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(Cl)c1 25151114 XYYAMBLXJWXGRX-INIZCTEOSA-N 428.920 4.218 30 40 IIEB O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 100367908 QEFVSJCHAIJCPA-UHFFFAOYSA-N 446.244 4.040 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102800720 KGVWKVWQRIZVGF-JBCNATCCSA-N 434.448 4.017 30 40 IIEB O=C(O)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409304329 JQPVBAGVQIBPJH-UHFFFAOYSA-N 439.427 4.155 30 40 IIEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1C 2072173 AQPYBCGJZUDGBE-UHFFFAOYSA-N 436.449 4.350 30 40 IIEB O=S(=O)(O[C@@]12CCCC[C@@H]1CN1CCCC[C@@H]1C2)c1ccc(Br)cc1 5734880 YZGDDDCSUZZKDE-SZVBFZGTSA-N 428.392 4.342 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 9488180 SKKGDZLMHCLNMV-AWEZNQCLSA-N 445.547 4.113 30 40 IIEB Cc1c(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)oc2ccc(Br)cc12 9634865 BZSQSNIPCDORPR-UHFFFAOYSA-N 433.302 4.345 30 40 IIEB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 10336280 FCPDRBRRGSVCHF-UHFFFAOYSA-N 437.496 4.110 30 40 IIEB COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 13041633 WLYYKARFEDNVFI-INIZCTEOSA-N 438.336 4.118 30 40 IIEB C=CCn1c(SCC(=O)NC[C@H](C)c2ccccc2)nc2sc(C)c(C)c2c1=O 13138119 FYAAUHRVIGGBDE-AWEZNQCLSA-N 427.595 4.273 30 40 IIEB COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1 13568586 PKNBOZRIHOIBII-UWJYYQICSA-N 435.520 4.495 30 40 IIEB Nc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18200655 JSMQERGMOKIAOP-GTNSWQLSSA-N 431.443 4.356 30 40 IIEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCC[C@H](C)C3)C2=O)cc(OC)c1OC 20624498 PRHVTGINQACFIQ-ANQVYJHKSA-N 439.508 4.266 30 40 IIEB biogenic CCc1nc(SC[C@@H](O)COc2ccc(C#N)cc2)nc(N)c1-c1ccc(Cl)cc1 24843843 NBKQLJYLIBAJDR-KRWDZBQOSA-N 440.956 4.345 30 40 IIEB Cc1c(C#N)c(NC(=O)CN2CCC([C@@H](O)c3ccccc3)CC2)n(C2CCCC2)c1C 26120225 CRNOHMFKNHAJFM-VWLOTQADSA-N 434.584 4.476 30 40 IIEB CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504350 JRIUPLSQKUHYQP-LPDJZZSPSA-N 444.578 4.126 30 40 IIEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C(=O)O)cc2)c1 44859041 JWBUTMYMYVNTOQ-JOCHJYFZSA-N 442.475 4.164 30 40 IIEB C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)OCC)cc1OC 79189185 XWTKNCJWGBWCGN-REWPJTCUSA-N 436.460 4.213 30 40 IIEB biogenic C=CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(NC(C)=O)ccc21 100874901 BQUKBMDZJPQWQR-QOCHGBHMSA-N 430.327 4.351 30 40 IIEB CCOCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OC)S/C1=N/c1ccccc1 408929823 OOUDIYICUPOFAK-GKVQKNEHSA-N 427.482 4.244 30 40 IIEB COc1ccccc1N(CCC#N)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1 8824914 FSHHGECEVFTEPR-ZHACJKMWSA-N 432.398 4.217 30 40 IIEB O=C(O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)F)cc2)S1 9076256 BZKWMVSZSDGTIK-PWEHGMCJSA-N 438.427 4.234 30 40 IIEB CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)Nc1sccc1C#N 9468510 REHCOLVDGJBVGP-UHFFFAOYSA-N 426.523 4.005 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC(F)(F)F)cc4)CC3=O)n2)cc1 13552717 BIIMKTSLCWQVMJ-UHFFFAOYSA-N 447.438 4.434 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C 19928755 WCMGTXYIZWCDLM-XMMPIXPASA-N 448.563 4.398 30 40 IIEB C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cc2cccc(OC)c2o1 33746862 PPYNBVCRABBCEE-UHFFFAOYSA-N 441.538 4.382 30 40 IIEB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)[C@H](C#N)c1nnc(-c2ccccc2)n1C 60043948 MEPSFDAXVWYJLK-IBGZPJMESA-N 444.926 4.487 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1 102799448 VMIBLMZAMAXTJF-GHNGSUTGSA-N 439.468 4.011 30 40 IIEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OC 408790991 UZXIEEREAIWIMP-WNOSOOIWSA-N 438.549 4.129 30 40 IIEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 408803458 PDQDNOFAYLFGNC-XSFVSMFZSA-N 430.847 4.172 30 40 IIEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccco2)nc1C 3643564 JSUXDTGKBDHPHC-KRWDZBQOSA-N 448.456 4.244 30 40 IIEB Cc1c(-n2c(SCC#N)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 9350685 MCKYHYWSHXAUGF-UHFFFAOYSA-N 436.928 4.001 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(C#N)cc1)CC2 12978573 DSZYVTKONYULKQ-AREMUKBSSA-N 427.504 4.162 30 40 IIEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N/OC(=O)c1ccccc1Cl 13941954 JWRXGEXKEIYQIQ-HAHDFKILSA-N 434.901 4.434 30 40 IIEB COc1ccc(CCN/C(=N\C(=S)Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1 14157020 FQVBCLYGABTUPV-UHFFFAOYSA-N 434.569 4.099 30 40 IIEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccc(OC)c(OC)c3)c2)c1 30930112 ZOOKMBXATPBGBW-UHFFFAOYSA-N 429.472 4.071 30 40 IIEB CCOc1cc(/C=C2/Cc3ccccc3C2=O)cc(Br)c1OCC(=O)N(C)C 96766636 CRIAWTQQAIUTOH-SXGWCWSVSA-N 444.325 4.137 30 40 IIEB COc1ccccc1/N=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1 408772949 ODMKHAQOJXBGFG-CIAFOILYSA-N 449.326 4.280 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OC 409070333 FLRRTCXLRUNWKR-LFIBNONCSA-N 440.883 4.061 30 40 IIEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CCC)C2=O)cc1Br 409229722 UDZQGWKZHXSOTK-LCYFTJDESA-N 444.123 4.079 30 40 IIEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1Cl 409362862 SHDBEOQXKVPQOI-UHFFFAOYSA-N 435.867 4.225 30 40 IIEB O=C(NCCc1cc(C(F)(F)F)ccn1)c1cnn(-c2cccc(F)c2)c1C(F)(F)F 1544744580 JUJWPDSDQPFUIK-UHFFFAOYSA-N 446.326 4.417 30 40 IIEB C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2sc(C)c(C)c2c1=O 8982075 DXRWJQIZDAXEIC-SFHVURJKSA-N 425.579 4.373 30 40 IIEB COC(=O)c1cc(/N=C2/C(=O)N3c4c2cc(C)cc4[C@H](C)CC3(C)C)cc(C(=O)OC)c1 12406366 WFCIWQVDZLELGD-CIBKMTASSA-N 434.492 4.321 30 40 IIEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 12468973 RYWBVOFHVMKLDB-FMQZQXMHSA-N 443.278 4.286 30 40 IIEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nc(CN2CCOCC2)cs1 14137641 DPSMSJVOBWAVJL-UHFFFAOYSA-N 436.562 4.250 30 40 IIEB CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20228429 GDVNWEDDUZDHFQ-HSZRJFAPSA-N 436.552 4.396 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 102484202 KVDYULIWIVSNQL-AYWGPLOBSA-N 428.488 4.329 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 102559599 YMYMBBXEWVXVJP-MOBKVPTQSA-N 448.475 4.407 30 40 IIEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1 102881110 VSVRHJNOVNSADE-YDJIHCHBSA-N 439.874 4.188 30 40 IIEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC#N 408789031 IFKMBDXKPZGWFJ-VNSJDZJPSA-N 435.549 4.488 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC 409330471 AQERFQJKQIUGHR-UHFFFAOYSA-N 430.302 4.011 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1 409334747 MVDOCZFNEMVJQF-UHFFFAOYSA-N 439.313 4.286 30 40 IIEB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 1354958 SVHCJYWYLNGGMD-CQSZACIVSA-N 449.507 4.477 30 40 IIEB C=CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 2183819 LLLTUTBUWUEANP-JCMHNJIXSA-N 441.487 4.244 30 40 IIEB Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1 2361096 QXYWJFSAJZTKMB-CVKSISIWSA-N 441.516 4.190 30 40 IIEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 9454162 PGXCIDVZZSCENY-HSZRJFAPSA-N 445.446 4.375 30 40 IIEB COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1 11565535 VZKPCRZFHFKWIM-QQZPLFJDSA-N 432.343 4.012 30 40 IIEB N#Cc1c(N/C=C2/C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)sc2c1CCCC2 16544885 PYPQEJACCLRVHK-AQTBWJFISA-N 442.500 4.231 30 40 IIEB N#Cc1ccsc1NC(=O)CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 22025353 UQIQXKGNCZZHHC-UHFFFAOYSA-N 430.577 4.356 30 40 IIEB C=CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1 26116695 UMVBXYXNFONYBR-UHFFFAOYSA-N 446.594 4.400 30 40 IIEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 57473529 IOJFDKWWQZLWSX-UHFFFAOYSA-N 446.557 4.303 30 40 IIEB COc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 66091548 KYIGIDXADYNZPZ-OAQYLSRUSA-N 430.416 4.386 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(OCc2ccccc2Cl)cc1 100230875 COQFUICHZXAQKY-AHWIYCFQSA-N 432.907 4.306 30 40 IIEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 101294429 VIKNYKOYZQHRIA-SBXHHDGASA-N 448.563 4.405 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccc(Cl)c2)s1 102603807 SVDFGJZFEHESIN-MNWMYKRDSA-N 433.898 4.133 30 40 IIEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C 102860188 VEWONAWRNABOEZ-IBOXJLQUSA-N 441.490 4.356 30 40 IIEB C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O 409039840 DUUUDZRHUDOWMM-XDHOZWIPSA-N 440.908 4.335 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 8856316 XTKNTEZVEVOHIF-NRFANRHFSA-N 434.448 4.173 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8996239 KIUSALKFAGIRHF-OAQYLSRUSA-N 434.423 4.470 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(Cl)c2)cc1 9580927 PMRXCKKLIORPCN-HXUWFJFHSA-N 429.900 4.354 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCCC[C@@H]2C)C1=O 20611040 RMZDVXXBJPMCSY-WQKDKYNYSA-N 439.508 4.409 30 40 IIEB biogenic CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 102170301 PLOPXXZOYHXUFA-AYWGPLOBSA-N 443.503 4.133 30 40 IIEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)o1 102368913 OTCSSSVMBWYUBC-SELCWUDQSA-N 439.493 4.161 30 40 IIEB COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC 252694364 JOMAEHBZUXNYRX-XFLMGFCPSA-N 448.556 4.159 30 40 IIEB biogenic C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)C)c1 2621660 CVSWOSLDPSDUNK-UHFFFAOYSA-N 436.961 4.258 30 40 IIEB N#CCSc1nc2ccccc2c(=O)n1CCCn1nc(C(F)(F)F)cc1C1CC1 2741215 GXYVLZASXLWLIK-UHFFFAOYSA-N 433.459 4.195 30 40 IIEB COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F 3047636 CSYJIKGFNMYCTD-FPLPWBNLSA-N 437.201 4.469 30 40 IIEB COc1ccc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C2=C(CC(C)(C)CC2=O)N3)cc1 9731767 BPSJFLIOVYLCSM-JOCHJYFZSA-N 444.491 4.341 30 40 IIEB C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 13163873 VTWVBPQTWNMBHZ-ZDUSSCGKSA-N 438.582 4.198 30 40 IIEB COc1cc([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567869 KONHKPFTPRLJKX-KRWDZBQOSA-N 425.456 4.379 30 40 IIEB C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 13895161 YVPJOVSFGDYMPD-QHCPKHFHSA-N 440.337 4.187 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 16732432 IGIGQNBCJLEKIC-JTHBVZDNSA-N 433.504 4.317 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C 17161206 REFPODWMXNKSCE-JOCHJYFZSA-N 432.451 4.316 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 28418441 YAAMPEUIHUOSNQ-JRMGEIGVSA-N 436.596 4.417 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1 102931792 UAMPWXRYDGAZKX-YDJIHCHBSA-N 430.932 4.395 30 40 IIEB C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 409020763 SYAFRYDVEVIZDB-GZTJUZNOSA-N 431.261 4.246 30 40 IIEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccncc1 409285428 WSCLATWXUYPKMQ-UHFFFAOYSA-N 436.313 4.152 30 40 IIEB CC(=O)Oc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531144752 FQOQAZJJNYJLEY-FMCGGJTJSA-N 442.313 4.264 30 40 IIEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 714656 KXOBANMOYCHJPB-OAQYLSRUSA-N 447.535 4.071 30 40 IIEB C=CCSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1-c1ccccc1OC 12647430 GHDWACGNNZRXHS-UHFFFAOYSA-N 431.583 4.343 30 40 IIEB N#Cc1ccc(N2CCC(C(=O)N(Cc3ccccn3)c3ccc(Cl)cc3)CC2)nc1 58023329 KJBXTISJDBTICB-UHFFFAOYSA-N 431.927 4.451 30 40 IIEB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 89662129 NLFRZRXEHVELJU-VQTJNVASSA-N 437.544 4.362 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 101238346 BLANEOXSVIHNAE-MRXNPFEDSA-N 431.945 4.486 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(OCC)c1OC 409203652 XAGDQSHHQYOEAS-CRRKTRLDSA-N 433.526 4.200 30 40 IIEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC(=O)O 409250269 WSZFFRCOUQMIBJ-VCHYOVAHSA-N 446.912 4.402 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccnc1 2264824 HSXJWTSTUJDLFR-UHFFFAOYSA-N 429.933 4.227 30 40 IIEB COc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)/C(=C\c1ccc(Cl)cc1)C2=O 8782175 VKCHOSUHLJFCPR-VRXKTSEUSA-N 425.790 4.357 30 40 IIEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)s1 9042575 ZOPBQEZOIMOZRW-HXUWFJFHSA-N 441.597 4.413 30 40 IIEB C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1OC 9289946 HBDGAGWBNYJKPJ-UHFFFAOYSA-N 438.597 4.317 30 40 IIEB O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccccc1 9404790 XMLFEVPQOXTJNK-UHFFFAOYSA-N 440.365 4.155 30 40 IIEB CCn1cc(/C=C2/Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c2cc(OC)ccc21 9420854 IJNBZMHIDDUOEC-FSJBWODESA-N 448.475 4.117 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(F)cc4)nc3c1[C@H]2c1cccnc1 9430895 ODGOMMJXWIKNDU-IBGZPJMESA-N 441.466 4.493 30 40 IIEB CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccc(Cl)c4)nc3C#N)CC2)cc1 12418381 ALPAFTCXOZCSEZ-UHFFFAOYSA-N 436.899 4.228 30 40 IIEB COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(OC)c1O 12466452 QLYKQFVGAXSKPX-ZBKNUEDVSA-N 425.297 4.146 30 40 IIEB CCCCc1ccc(NC(=S)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 13134628 UWHIQVKNNRIONS-UHFFFAOYSA-N 430.599 4.309 30 40 IIEB CC1=C[C@@H](C)[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)[C@H](C)C1 13496689 NYWPAKLNECOAEP-GGITTXIBSA-N 429.318 4.006 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O 19015270 LYYWOKBVPXHWCF-SANMLTNESA-N 439.559 4.007 30 40 IIEB C=CCN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(OC)c(Br)c1 224881655 QKQJTVBDUMHOGV-UHFFFAOYSA-N 426.332 4.156 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(F)c1 408702947 WNKRKCNKKGCCCE-FQEVSTJZSA-N 442.443 4.127 30 40 IIEB CC(C)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 408743776 YBYFEJNLJAVMKA-ZTBJCTOSSA-N 444.354 4.339 30 40 IIEB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)cc1 409378062 MYYWOHKXGNBLKH-DEDYPNTBSA-N 427.485 4.212 30 40 IIEB CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@H](C)CN[C@@H]1[C@@H]2C 4411136 CLEXYFLHGFJONT-HUNJQTQWSA-N 425.613 4.181 30 40 IIEB in-vitro COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c(OC)c1 9049330 HEYRZPIKTGDYGK-UUYOSTAYSA-N 438.457 4.088 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc21 9171127 KVUSLLIKGISTDL-UHFFFAOYSA-N 428.554 4.350 30 40 IIEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1 9240084 YCBLHGBNRPVCQY-AYWGPLOBSA-N 436.552 4.157 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2o1 9304142 BOGHUAXVIYNDFU-NSHDSACASA-N 426.527 4.157 30 40 IIEB CCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(C(F)(F)F)cc2)S1 9428698 UWQIXTNVWHCCMC-YIGGXCJMSA-N 435.471 4.363 30 40 IIEB C/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1ccc(N2CCOCC2)cc1 9469135 KUAZEGSOPNFIJJ-AUEPDCJTSA-N 443.718 4.413 30 40 IIEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1 12416274 OQYOZMIORSXUTK-IBGZPJMESA-N 449.334 4.142 30 40 IIEB CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C(C)=O 12558337 BGNHIFTYOOPOKO-XSFVSMFZSA-N 428.444 4.181 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)CCc2ccsc2)n(Cc2ccc(F)cc2)c1C 16674179 MTAXYSNBAFIFBX-UHFFFAOYSA-N 439.512 4.340 30 40 IIEB C=CCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)ccc1OC 19128905 PAFUETJXPQTGQY-VQTJNVASSA-N 444.526 4.471 30 40 IIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(OC)c(OC)c1 97105056 IAAJFUAPGKSYDE-DVECYGJZSA-N 440.492 4.040 30 40 IIEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 101315159 VVKZNJYOSNGYJN-JFOZHCFESA-N 444.981 4.051 30 40 IIEB CSc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 102582307 WSBANJVIZRUDSD-SXWSKBOKSA-N 445.547 4.201 30 40 IIEB CCCCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC 110284340 BUZGDMOEEFROFP-UHFFFAOYSA-N 438.977 4.392 30 40 IIEB CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(OC)cc1 408710121 PFRUBJZNFVDJIQ-UHFFFAOYSA-N 439.556 4.040 30 40 IIEB COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)CC1 408833735 XVWZYNJXFMNVSZ-UHFFFAOYSA-N 440.547 4.336 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC 409330044 JUJPLPJUZPYHSU-VXLYETTFSA-N 427.503 4.395 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 409337615 ZYIZCQOFTGLCSA-UHFFFAOYSA-N 448.324 4.472 30 40 IIEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)cc1O 1081801531 KRAVWFWQIXPZIU-ORWNMUSCSA-N 444.439 4.467 30 40 IIEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)cc3)oc12 9045563 LTYATWVPUYAJOK-MOBKVPTQSA-N 448.519 4.123 30 40 IIEB Cc1ccnc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)c1 10349695 YRMUWFTVOSRFJG-MRXNPFEDSA-N 441.516 4.080 30 40 IIEB Cc1c(C#N)c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)n(-c2ccccc2)c1C 11329652 CFEFXNJZNQZYPQ-UHFFFAOYSA-N 448.832 4.438 30 40 IIEB C=CCN(CC=C)CC(=O)Nc1scc(-c2ccc(OC)c(OC)c2)c1C(=O)OCC 13146105 OQMZPBCQJPZVIY-UHFFFAOYSA-N 444.553 4.222 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(OC)cc3)n2)cc1 27018291 URPMIKSDZBNQNU-HYARGMPZSA-N 444.582 4.295 30 40 IIEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Br)cc2)no1 101069954 RFVNXDHCATXDJJ-SELCWUDQSA-N 439.265 4.372 30 40 IIEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 222355996 JRTKRFFENADNHW-GEGXGADVSA-N 432.907 4.306 30 40 IIEB C=CCN(c1ccc(C(=O)N(C)Cc2ccccc2F)cc1)S(=O)(=O)c1ccccc1 224509476 NNSDRVUMSJSHCZ-UHFFFAOYSA-N 438.524 4.479 30 40 IIEB C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 408701990 ITKSTVKOMULPEA-UHFFFAOYSA-N 428.554 4.377 30 40 IIEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 409146115 JOAKXZNCVYINTF-LDADJPATSA-N 427.298 4.415 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O 409310942 XMIZQROKLYTDGO-CYBMUJFWSA-N 443.345 4.326 30 40 IIEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409344622 HOTYIPQZEOMKSQ-UHFFFAOYSA-N 449.580 4.050 30 40 IIEB O=C(OCCN=C1c2ccccc2CCc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1643750 BHKVMLIKDJSFJP-UHFFFAOYSA-N 445.431 4.296 30 40 IIEB COc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)coc2c1 3379661 AYUGRVDJVGJBDL-CYBMUJFWSA-N 438.505 4.224 30 40 IIEB C=CCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2ccc(Cl)cc2c1=O 9053878 CQFDUIYBXHBYFS-UHFFFAOYSA-N 430.913 4.228 30 40 IIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1 12418718 QQAIGUQWFNAJNG-MDWZMJQESA-N 442.519 4.386 30 40 IIEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)S2)cc1 13915213 ZUTZJAXEEJGVMK-GZTJUZNOSA-N 444.310 4.252 30 40 IIEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 32639272 NXSYEHUHIDJRCY-BOJWAVRLSA-N 435.398 4.031 30 40 IIEB COc1ccc([C@H]2C(C(=O)C(C)C)=C(O)C(=O)N2c2ccccc2OC)cc1OC(F)F 57878098 OPLXJAOQYHCYIO-IBGZPJMESA-N 447.434 4.430 30 40 IIEB Cc1cc(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1Cc1cccs1 95939064 CVABDYTYHURIGC-UHFFFAOYSA-N 432.593 4.087 30 40 IIEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 100448738 FGYVJCOYIIHQIM-HSZRJFAPSA-N 432.476 4.031 30 40 IIEB Cc1cc(Cl)ccc1/N=C1/S[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C 101651074 BUUZFHUIDAANQO-UFIXSJTLSA-N 432.889 4.147 30 40 IIEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408725574 MDUDQDJPHNRFPV-AAYPAXKJSA-N 437.839 4.039 30 40 IIEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccccc1F 409081809 IBIGMVDJKMCSDO-UDWIEESQSA-N 440.496 4.248 30 40 IIEB CC(C)OC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1 409191213 DMDSQMSSEZVXGM-YDZHTSKRSA-N 446.912 4.478 30 40 IIEB C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nnc1-c1ccccc1 8705049 LBWQEKUHPGEOGV-UHFFFAOYSA-N 435.509 4.491 30 40 IIEB COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C[C@H](C)CC5)cc1OC 9045304 LKWGLMLFPGRHAR-OKYTWDAHSA-N 437.525 4.032 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 9359780 SLWLBJWQQSPSET-QHCPKHFHSA-N 443.503 4.434 30 40 IIEB CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 19938521 HKOMCGDBEYSPIZ-FQEVSTJZSA-N 428.554 4.067 30 40 IIEB CC(C)c1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 20827187 KDTWIPNPROSDOL-UHFFFAOYSA-N 449.624 4.447 30 40 IIEB CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@H](C)[C@@H](C(=O)OCC)C2=O)N1 26521566 KPJUJMJZSGHQRK-VHKYSDTDSA-N 443.515 4.172 30 40 IIEB COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3Cl)N3CCOCC3)o2)cc1 27757490 KILAELQJTKFCNL-NRFANRHFSA-N 438.915 4.361 30 40 IIEB C=CCN(Cc1cccc(C#N)c1)C(=O)N[C@@H](C(=O)N1CCC(C)CC1)c1ccccc1 58202337 MJBQQFDSTTWBOG-XMMPIXPASA-N 430.552 4.256 30 40 IIEB N#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 59565717 RZQGSNMTWFZQLB-UHFFFAOYSA-N 439.496 4.337 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCC)cc1 66088875 XAFLMMLPPLIIBV-JOCHJYFZSA-N 439.508 4.099 30 40 IIEB COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 102802888 NXGSWJKFYYQYLC-MRJHHRETSA-N 430.416 4.230 30 40 IIEB C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(Br)cc1 224739513 IZQBMYMXPVFLHK-UHFFFAOYSA-N 438.343 4.316 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 409326813 OOURSZBVIXRNPV-NSHDSACASA-N 445.273 4.169 30 40 IIEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)c1 409338118 DIFVEPCNCUOZAP-XSFVSMFZSA-N 438.505 4.325 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1O 409411351 GRYFBKGLMBULMO-UHFFFAOYSA-N 445.342 4.330 30 40 IIEB Cc1ccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccccc2)cc1 2434984 LSICHRVDGCUPTC-RWPZCVJISA-N 430.471 4.474 30 40 IIEB CC(C)(C)N1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 4143006 CUWMKPPAOGUPHD-WXVFVKJXSA-N 426.498 4.354 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1Cl 9008610 QSLBUMWOVYXUSH-OAQYLSRUSA-N 442.943 4.269 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 9354707 QFNFWFRHTADTAL-CQSZACIVSA-N 431.583 4.027 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(F)cc2)NCCc2c[nH]c3ccccc23)n1 9430253 OJYKKJWYIUUPJM-UHFFFAOYSA-N 430.487 4.154 30 40 IIEB CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 12860320 PEDDBGCKUJLWLL-CQXHPCKPSA-N 441.568 4.475 30 40 IIEB biogenic COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccncc2)C4=O)cc1OC 13723093 FYQLAVDEIDZNSP-KSEXSDGBSA-N 430.460 4.067 30 40 IIEB COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1OC 13813614 PNBCGFWIJYVHOD-XKZIYDEJSA-N 438.457 4.088 30 40 IIEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1I 24506700 YJLBMFWKVKGDJV-UHFFFAOYSA-N 429.179 4.092 30 40 IIEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1cccc(OC)c1 100951284 LNOKVOVPIBGMOS-SFHVURJKSA-N 441.553 4.231 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102886989 INCXTEPWHSPUDU-AYWGPLOBSA-N 445.446 4.219 30 40 IIEB C=CCN(Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224468464 DPZALMJFNJQOTI-UHFFFAOYSA-N 434.561 4.336 30 40 IIEB CCCC(=O)Nc1nc2ccc(NS(=O)(=O)c3ccc(Cl)c(C#N)c3)cc2s1 604113738 CVVVGJSQYKWTJP-UHFFFAOYSA-N 434.930 4.361 30 40 IIEB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccc(C#N)cc4)n3n2)n1 2969604 LMAZKIJQYNMTJH-UHFFFAOYSA-N 439.548 4.498 30 40 IIEB COc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)ccc1OCc1ccc(Cl)cc1 3582141 CWMJRLFNMGRUAC-FSNDINTDSA-N 426.852 4.156 30 40 IIEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 6143659 CEEFQBANKRLOQP-MRXNPFEDSA-N 440.525 4.381 30 40 IIEB N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 9234559 CDNPVAMMBPNUFP-YPAWHYETSA-N 429.863 4.263 30 40 IIEB O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9293115 IZLYKMAGPIUOSQ-HXUWFJFHSA-N 445.387 4.286 30 40 IIEB CC1(C)Cc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)CO1 9348440 FXEIGUGWDLWXLN-LIMNOBDPSA-N 427.917 4.394 30 40 IIEB Brc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(Br)cc23)cc1 13475899 MODLFOJDSVKEIB-UFWORHAWSA-N 446.106 4.477 30 40 IIEB CCOC(=O)c1sc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2C#N)nc1C 13503498 JIMFJNYIZPSFNA-UHFFFAOYSA-N 440.550 4.396 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 18195217 PBYDCXRRYRNRAN-HXUWFJFHSA-N 429.476 4.095 30 40 IIEB CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccccc4C#N)nc3)cc2C1=O 32915376 GKGMNMXAWNICNZ-UHFFFAOYSA-N 440.459 4.394 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)ccc1O 96336509 JLWNEJBCHYKSCS-MRXNPFEDSA-N 428.491 4.092 30 40 IIEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)s1 102597556 PXDFJVDFKOXMAE-UYTDBDHRSA-N 441.509 4.334 30 40 IIEB COC(=O)[C@@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@@H](OC3=O)C(C)(C)[C@H]4CC[C@]12C 118917157 LISLGICORSJAKO-CWJLCHJMSA-N 442.552 4.291 30 40 IIEB biogenic,in-vitro CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 169693458 ZRTJEUJHCCMWOX-JGAQIPAXSA-N 445.943 4.295 30 40 IIEB N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)o2)cc1 409023805 QPPFUFNOWIDLFU-WOJGMQOQSA-N 433.876 4.303 30 40 IIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 409282208 PBRDISBCROAPKK-UHFFFAOYSA-N 436.693 4.020 30 40 IIEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc4c(c3)OCO4)cc12 409296571 UEKMDKBYWGZXRW-UHFFFAOYSA-N 439.427 4.429 30 40 IIEB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 8836206 LISFMWFGRRKUAE-WKULSOCRSA-N 438.466 4.118 30 40 IIEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1OC 9304160 BTZNLLQCUJJXEB-UHFFFAOYSA-N 437.550 4.480 30 40 IIEB N#Cc1ccc(CN2CCN(C(=O)CCc3ncc(-c4ccccc4Cl)o3)CC2)cc1 12983172 LADSHIPSTKMMPC-UHFFFAOYSA-N 434.927 4.144 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl 13845539 GZUZUVLIPCLSNB-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1[C@H]1COc2ccccc2O1 14249556 JKIUDDWQZYXCMC-IIBYNOLFSA-N 448.548 4.047 30 40 IIEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1 33742310 NYYCWROVRRIFDC-UFFVCSGVSA-N 426.767 4.499 30 40 IIEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4OC)CC3)c2c1 44167740 SYWCBPHAXWFYNP-UHFFFAOYSA-N 428.536 4.210 30 40 IIEB O=S(=O)(c1cc(/N=C/c2ccccc2O)ccc1N1CCCCC1)N1CCCCC1 100456815 QXDDFPKWMAYBQO-HKOYGPOVSA-N 427.570 4.308 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 102374261 QLSNXZHIULLATD-MOBKVPTQSA-N 449.507 4.084 30 40 IIEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 104188574 OINWPRYESLWMMS-LFVOPCPISA-N 433.335 4.367 30 40 IIEB O=C(O)COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)cc1 8846440 LKFCGTVCDRNOHS-JOCHJYFZSA-N 447.418 4.072 30 40 IIEB C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1 15306029 OPEYIKKTPQCDDY-PJXFJRINSA-N 443.912 4.185 30 40 IIEB CN(C)/C=C/C(=O)C1(c2ccc(Br)cc2)CCN(C(=O)OC(C)(C)C)CC1 72233858 CPTLCLZEAWEDHQ-JLHYYAGUSA-N 437.378 4.362 30 40 IIEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1 100594667 FNUSWBXMBLFVIU-COPMAWBXSA-N 427.526 4.074 30 40 IIEB CCCCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C#N)cc2c(=O)n3ccccc3nc21 102920444 MSOUUQLEMKPXMH-HFTWOUSFSA-N 445.910 4.106 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 227059386 LBAJQQNSBUZYPU-XACRNBPZSA-N 428.517 4.132 30 40 IIEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC 409037990 OHLVCOVULCKODK-DHDCSXOGSA-N 440.384 4.327 30 40 IIEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1 1827681 JFQQZEYXXVOUJT-SFQUDFHCSA-N 430.938 4.451 30 40 IIEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1O 6195819 YHCAAJLICRLOSX-SFHVURJKSA-N 425.868 4.186 30 40 IIEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 9296017 QKZKIFOJVSRLLD-QIEPSYMVSA-N 436.489 4.029 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)n(Cc2ccco2)c1C 9378313 KEBFCYYCFQUINK-UHFFFAOYSA-N 440.916 4.273 30 40 IIEB C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2sc3c(c2c1=O)CCCC3 9640953 SGIBBERNQFCRNT-UHFFFAOYSA-N 436.562 4.052 30 40 IIEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 14181055 RMARIEPWAZCOFV-UHFFFAOYSA-N 431.517 4.042 30 40 IIEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(C#N)c1C 16689813 WCDMVOHJVUKXFR-UHFFFAOYSA-N 437.546 4.240 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 16737358 HLINXSODRIZPKZ-JOCHJYFZSA-N 449.459 4.084 30 40 IIEB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(C#N)cc1F 17097460 CHBHWKKYFDTAFM-UHFFFAOYSA-N 431.452 4.336 30 40 IIEB Cc1ccc2c(c1)C(=O)CC1(CCN(C/C(O)=N/c3nnc(C4CCC4)s3)CC1)O2 19218328 ZUIZKQXPRQRNPB-UHFFFAOYSA-N 426.542 4.202 30 40 IIEB CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NC2CCCCC2)C1 100156988 WYFCCWCXLGKIJF-UHFFFAOYSA-N 436.552 4.197 30 40 IIEB CCN/C(=N\c1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 102845476 WZCJPTTUDBUIPK-GOSISDBHSA-N 431.945 4.401 30 40 IIEB COc1cccc(/C=N\C(/N=C\c2cccc(OC)c2O)c2cccc(OC)c2O)c1O 104275793 QYOVXBVXFAJHQH-WFBNZKAHSA-N 436.464 4.066 30 40 IIEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3cccc(Cl)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 225669843 GXZVGRWITQNYCC-XQBPLPMBSA-N 449.956 4.051 30 40 IIEB CC(C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1 408601623 KYFORLQGWFPMBH-KOEQRZSOSA-N 431.544 4.261 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc(C)c(C)c2c1=O 2384586 ZBQTZFZKFOQQTA-UHFFFAOYSA-N 428.583 4.058 30 40 IIEB COc1ccc(NC(=S)N/N=C/c2ccc(OC(F)F)cc2OC(F)F)cc1OC 2658323 HBZWQRFTMNXEGY-NUGSKGIGSA-N 447.410 4.227 30 40 IIEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 9122269 MVSVBVSUZWYMLP-COPMAWBXSA-N 427.526 4.074 30 40 IIEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(C#N)c1C 9297811 SUMPJDLTWWZHAO-ZIAGYGMSSA-N 431.583 4.156 30 40 IIEB C[C@@H](O/N=C/c1ccc(-n2cncn2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 12777503 ZFFIUEGTPYWWIQ-RGKQAONTSA-N 441.491 4.224 30 40 IIEB N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 18198328 VUQJHJWVTPGUFS-DHIUTWEWSA-N 438.443 4.023 30 40 IIEB Cc1cc2c(c3c1C(=O)/C(=C\c1cccnc1)O3)CN(C[C@@H]1CCCN3CCCC[C@H]13)CO2 20761495 DSLAGUKRSMICTB-ROZQTZPBSA-N 445.563 4.423 30 40 IIEB biogenic CCOC(=O)C1=C(Nc2ccccc2)S/C(=C/c2cc(OC)c(OC)cc2OC)C1=O 101416556 UWERPTDULRJIFH-XDHOZWIPSA-N 441.505 4.256 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1 102799451 VMIBLMZAMAXTJF-SELCWUDQSA-N 439.468 4.011 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC#N 1531311678 ARDBTGFZRGDSSE-KIQCMGJBSA-N 439.313 4.457 30 40 IIEB C/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1 1395214 OVCPTNMUNJAAND-ROTLSHHCSA-N 427.810 4.171 30 40 IIEB COc1ccc(/C=C2\S/C(=N/Nc3nc(-c4ccccc4)cs3)NC2=O)cc1OC 5851692 UTQSUAZAWYRLIC-WQRHYEAKSA-N 438.534 4.414 30 40 IIEB CCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1c(F)cccc1Cl 6143448 BAQQTQQPQGAJJA-BHGWPJFGSA-N 430.867 4.295 30 40 IIEB CNC(=O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1 6878870 KGFVWKDVKRLGES-YIGGXCJMSA-N 435.471 4.016 30 40 IIEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C(=O)NC1=S 9259349 BYWURXWXAQUEJB-DHDCSXOGSA-N 434.348 4.214 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 9311924 OFZDXJZFPFONNF-CMJOXMDJSA-N 445.471 4.390 30 40 IIEB C=CCNc1nc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cs1 9634022 SMSHAUOHCWUBQE-UHFFFAOYSA-N 439.541 4.020 30 40 IIEB CCOc1ccccc1-n1c(SCC#N)nc2cc(S(=O)(=O)N(CC)CC)ccc21 12627541 IYKOYMKOCROLTC-UHFFFAOYSA-N 444.582 4.070 30 40 IIEB COc1cc(/C=N/Nc2nc3ccccc3s2)cc(I)c1OC 17103035 POFIHTLMZPFMIO-GIJQJNRQSA-N 439.278 4.364 30 40 IIEB Cc1n[nH]c2c1[C@H](c1ccc(OCC(=O)O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18199364 PGNQMTDTFXWNTR-QKKBWIMNSA-N 435.505 4.201 30 40 IIEB O=C1C[C@@H](c2c(F)cccc2Cl)[C@@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21 36383383 ADLQZXHMGGBTEF-UZQPLGKSSA-N 438.890 4.067 30 40 IIEB CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2 44973521 SGGNURWUNXJKKG-QGZVFWFLSA-N 438.553 4.490 30 40 IIEB CCCCCCCC[S@@](=O)[C@@H]1CS(=O)(=O)C[C@@H]1[S@@](=O)CCCCCCCC 101362224 GJEMEMLEWOKQCH-CVFFRKHJSA-N 440.737 4.370 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102584148 MQBLTUUSRBXJPR-HHMRMRSTSA-N 447.516 4.105 30 40 IIEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc(Br)c(O)cc1O 408719496 QKJRLHVBOUVJGP-MKMNVTDBSA-N 425.691 4.405 30 40 IIEB CC(=O)Oc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409279868 AAMTYNYWFDJXBR-UHFFFAOYSA-N 428.286 4.090 30 40 IIEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409293497 KMSIZGKEVMDXFF-KRWDZBQOSA-N 433.508 4.267 30 40 IIEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409408027 OOMJQZGZGQVUOB-WWLNLUSPSA-N 444.560 4.047 30 40 IIEB CCOC(=O)c1oc2cc(OCC#N)ccc2c(=O)c1-c1ccc(Br)cc1 2437043 UPYRHDMHMDMEOK-UHFFFAOYSA-N 428.238 4.302 30 40 IIEB biogenic COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N\OCc3ccc(C)cc3)C2=O)cc1 8762264 LCNDJLGADXGUPA-XPQMWKTPSA-N 428.488 4.472 30 40 IIEB C=C(Br)Cn1c([C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)nc2ccccc21 8786758 KFHNICAJBYIZDL-KRWDZBQOSA-N 440.341 4.470 30 40 IIEB COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)NC1CCCCC1 8951440 SZZBFHXXLAKSML-RSZPVBOMSA-N 436.603 4.201 30 40 IIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1 9323669 WTMIDULDTYGJSE-KPSZGOFPSA-N 449.139 4.436 30 40 IIEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2C)cc1 9483215 WJBZKVBZWOPEMK-QGZVFWFLSA-N 433.552 4.275 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(SC)cc3)nc12 12597713 AQFLSXOYQFYRGX-UHFFFAOYSA-N 437.594 4.178 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C)c(C)c2)cc1OC 18198511 JIERDUDSQHQDRN-UUOWRZLLSA-N 430.508 4.328 30 40 IIEB COc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1 59566439 HOXZJYJWGIKXKP-SUOUMBACSA-N 444.491 4.371 30 40 IIEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 102881833 NLUXHGGVSHOLTL-NHFXJNLRSA-N 427.884 4.407 30 40 IIEB C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N/O)[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 245224312 UVCZBQKGSYAGJD-DASWZUCWSA-N 444.660 4.147 30 40 IIEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@@H]2CC[C@H]2[C@@H]3CC[C@H]3C[C@@H](O)CC[C@H]32)cc1 253617451 NPHBRGQDPLDKJW-LFAFYKJGSA-N 430.614 4.253 30 40 IIEB CCOC(=O)c1sc(N/N=C(\C#N)c2nc3ccccc3s2)c(C(=O)OCC)c1C 9446146 LTQBGTMMIRSFLK-YDZHTSKRSA-N 442.522 4.359 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)c1 19928902 MVYHXFGWGKHFHS-QHCPKHFHSA-N 436.552 4.314 30 40 IIEB C=CCN(C(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O)c1nc2c(s1)CCCC2 23325517 SNUOAHORIQLCQG-UHFFFAOYSA-N 440.956 4.362 30 40 IIEB C=CCOc1c(CN2CCC(c3cc(O)nc(-c4ccncc4)n3)CC2)cccc1OC 72392737 KKKJTTOLOKKWHN-UHFFFAOYSA-N 432.524 4.197 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 104130673 VVORCNUQDVOYEZ-MOBKVPTQSA-N 433.435 4.469 30 40 IIEB COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=NN23)cc1 2230970 CTNZWWMOANDXMJ-USZFVNFHSA-N 432.483 4.468 30 40 IIEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccc(OC)cc3)NCC)C2=O)cc1 8396439 YRAVOOMZTIGPCV-HXUWFJFHSA-N 441.553 4.146 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCCC2)n(Cc2ccccc2)c1C 9579513 UYBRREHKAIHYIY-UHFFFAOYSA-N 449.584 4.247 30 40 IIEB C/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc2ccccc2c1 13423981 GEJZRUMPSIIKHX-KBEBEBKOSA-N 434.496 4.319 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(OC)cc1 14133440 WIIUIPWTIZCZTD-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC[C@H]3C)C2=O)c(OC)c1OC 20610593 MSEOPMLEOSBVGK-PJMHOZITSA-N 439.508 4.409 30 40 IIEB biogenic C=CCOc1c(I)cc(/C=N\OCc2ccccc2C#N)cc1OC 408590712 HQHKSTNOPGHWDP-UUYOSTAYSA-N 448.260 4.287 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(CCc3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1 408995439 CSMQVDFCFOHJSJ-QJOMJCCJSA-N 433.504 4.175 30 40 IIEB O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1 409081902 QUAJMLUYNJJSIM-RGEXLXHISA-N 439.876 4.452 30 40 IIEB Cc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1/C=N\O 409265755 OPVWPXJJEGDMFD-UWVJOHFNSA-N 442.107 4.346 30 40 IIEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 409294826 MZINCRATEDMQOH-UHFFFAOYSA-N 436.693 4.107 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c1 8414739 JJAKSYZBNHIKNO-QHCPKHFHSA-N 436.483 4.450 30 40 IIEB CCn1c2ccccc2c2cc(/C=N/n3c(S)nnc3-c3n[nH]c4c3CCC4)ccc21 9308873 ZPCKHJPYTNUFQJ-ZMOGYAJESA-N 427.537 4.456 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9446537 YJJWTEMKLFVUAO-RBZFPXEDSA-N 447.516 4.261 30 40 IIEB COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)c1 13050913 NGWZGKDKWWRJEW-AQTDBHCXSA-N 446.532 4.251 30 40 IIEB COc1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2cccnc2)C4=O)cc1OC 13728434 RVGVWSNGYOEPGN-CFRMEGHHSA-N 444.487 4.110 30 40 IIEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC 16688407 ZDBLMGAQGPPHQU-UVTDQMKNSA-N 444.846 4.109 30 40 IIEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 35242462 NLMOXGPLAAUMAB-ZWKOTPCHSA-N 444.601 4.147 30 40 IIEB CCCCCCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCCOC)cc1 97981680 FHPBAMPUICGZIM-OAQYLSRUSA-N 434.602 4.408 30 40 IIEB O=C(O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N\c2ccc(OC(F)(F)Cl)cc2)S1 100145270 BWTNYAHKVFPNFC-CVIUTVQRSA-N 440.855 4.461 30 40 IIEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 101315158 VVKZNJYOSNGYJN-ZWTLYLSISA-N 444.981 4.051 30 40 IIEB N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409347220 NHJBUCKQMPDCBT-STZFKDTASA-N 443.484 4.417 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(C(C)=O)c3)C(C)=C2C(=O)OC)cc1OC 409379944 CWFJSTFSDMWHBT-BKUYFWCQSA-N 447.487 4.340 30 40 IIEB CCNC(=O)Nc1cc(F)ccc1NC(=O)c1cccc(CNc2ncccc2C#N)c1 1545256163 LFERQKNQJOBEJY-UHFFFAOYSA-N 432.459 4.098 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1 11612174 KOPDXAIHFUEPMP-UHFFFAOYSA-N 427.551 4.220 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)cc1 20081040 ZNTSIOGJFVVGTL-OAQYLSRUSA-N 429.428 4.176 30 40 IIEB C=CCOc1ccc(CN(C)C(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 28418437 YAAMPEUIHUOSNQ-LWSGHJBASA-N 436.596 4.417 30 40 IIEB CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(I)c1OC 408728415 LUKWKRORGZLBLZ-VXLYETTFSA-N 436.253 4.021 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 2788697 JHWUXJRPFXCSRL-OPAMFIHVSA-N 441.524 4.438 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc(C)cs1 14133474 BEWHDAWKTDRPEZ-UHFFFAOYSA-N 429.571 4.156 30 40 IIEB Cc1nn(CCC#N)c(C)c1CCC(=O)N(Cc1cccc(Br)c1)C1CC1 37171264 ALWUKZRTGABEDI-UHFFFAOYSA-N 429.362 4.300 30 40 IIEB COc1ccc(CCN2C(=N)[C@H](C#N)[C@@]3(C(=O)Nc4ccccc43)C3=C2CCCC3)cc1 108420827 ZLGBBTWJNVRPHZ-LVXARBLLSA-N 426.520 4.389 30 40 IIEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 408536063 XQFWVTWOOSGDKY-YBEGLDIGSA-N 448.422 4.344 30 40 IIEB CCOCCN1C(=O)/C(=C\c2cc3c(cc2OCC)OCO3)SC1=Nc1ccccc1 409108728 XLAONWDJYPJOCA-ZIHRUFSKSA-N 440.521 4.455 30 40 IIEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)c1 1274001 WUBUOZGZAZTVTB-MZJWZYIUSA-N 436.475 4.315 30 40 IIEB Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 2425010 SUTPTTKNKDOZGB-ZMOGYAJESA-N 447.545 4.252 30 40 IIEB C=CCn1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nc2ccccc2c1=O 2652167 ZOCHTQJWNVODBA-UHFFFAOYSA-N 448.375 4.340 30 40 IIEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 7060418 UMCPJGNPZQFKMK-UHFFFAOYSA-N 426.523 4.288 30 40 IIEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)cc3)cc2)n1 8576346 GVEQZWALRIJMGY-VAWYXSNFSA-N 442.928 4.356 30 40 IIEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OCC)c1 8798153 YZINPZPJXSTWCR-WSDLNYQXSA-N 436.375 4.245 30 40 IIEB C#CCOc1c(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc(Br)cc1OC 9234317 ARQAJBUYWUFVJB-BOPFTXTBSA-N 443.322 4.361 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 9313109 VEIUVTUDKWHEIA-SPLOXXLWSA-N 441.911 4.278 30 40 IIEB CCn1cc(CN2C(=O)CS/C2=N\c2c(C)nn(Cc3ccccc3C)c2C)c(C)n1 17100706 OSSLDEOWNVQMHN-VHXPQNKSSA-N 436.585 4.145 30 40 IIEB Cc1nc(-c2ccccn2)sc1/C(O)=N/c1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 25059987 TTWCWXYFJVPIHO-CHWSQXEVSA-N 429.571 4.216 30 40 IIEB C#CC(CC)(CC)NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C 27194719 FYSRJPVRWIXTBF-IEBWSBKVSA-N 425.602 4.492 30 40 IIEB Cc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1S(=O)(=O)Nc1cccc(Cl)c1 32682214 OYMONAJXDMYXHB-SFHVURJKSA-N 425.897 4.334 30 40 IIEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(C(=O)O)cc2)cc1 44859061 WVKASGJCZLHMES-QFIPXVFZSA-N 442.475 4.164 30 40 IIEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccncc3)C4)C2=O)c(OC)c1 54333091 JGDOHPPIVKOUNI-KSEXSDGBSA-N 444.487 4.376 30 40 IIEB COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102798622 CMTBFLNHAJZCBG-GROYHEBESA-N 442.518 4.162 30 40 IIEB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@H]3O[C@]32C1 118936536 RSUAVPFYNLFGOC-PKFBVABSSA-N 432.557 4.140 30 40 IIEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(OC)c1 409295814 RNUBJZQYEMQMLZ-UHFFFAOYSA-N 444.329 4.401 30 40 IIEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(CCCC)cc3)nnc12 3293985 UGFHKHPXFLNDQJ-UHFFFAOYSA-N 447.564 4.304 30 40 IIEB CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cc([N+](=O)[O-])ccc2O)C(=O)C1 9086896 TWUHEIIWRXSORR-IBGZPJMESA-N 429.469 4.160 30 40 IIEB COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccc(OC)cc2)cc1 9348765 CDIPOMZACWYORS-NRFANRHFSA-N 442.475 4.196 30 40 IIEB Cc1c(C)n(Cc2ccccn2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 9419673 OUPHQTWVBRGJOT-LUOAPIJWSA-N 445.914 4.343 30 40 IIEB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccs1 9459341 XEJNOXBSYQMWIE-WYMPLXKRSA-N 432.534 4.102 30 40 IIEB CN1/C(=C\C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C(C)(C)c2ccccc21 12603992 NFQBHNRGAMHHLZ-JAIQZWGSSA-N 435.505 4.438 30 40 IIEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)cc1 20196230 IDLVPBURWVHCIP-JVWAILMASA-N 435.524 4.412 30 40 IIEB N#CC(/C(O)=N/c1ccccc1)=c1/s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1 33643475 JBIIMLBJNKFAJI-OJKYIOTQSA-N 449.535 4.355 30 40 IIEB CCCCCCCCCCCCCCCCn1c(NCCN)nc2c1c(=O)[nH]c(=O)n2C 97949469 XGSWKEHBISOKOO-UHFFFAOYSA-N 448.656 4.275 30 40 IIEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)c(OC)c1 408843960 OFAZBDCDEBTXAH-IBGZPJMESA-N 439.895 4.489 30 40 IIEB C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 409085274 YTJNVCDRWZFAGD-WQRHYEAKSA-N 447.896 4.161 30 40 IIEB O=C(COc1c(Br)cc(Br)cc1/C=N\O)Nc1ccccc1 409268260 YQRQDSODBWVVSM-LSCVHKIXSA-N 428.080 4.037 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc(COc3ccccc3F)o2)sc2c1CCCC2 409385884 NZEDGPFLOVCQLX-UHFFFAOYSA-N 444.513 4.330 30 40 IIEB CC(C)Oc1ccc(NC(=O)N[C@H]2CCCN(c3ccccc3Cl)C2=O)cc1C#N 1660060251 FMMRTAHIDVUQFY-SFHVURJKSA-N 426.904 4.316 30 40 IIEB CC(C)CCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12 2376385 SHOOHPASPULPBN-IPPBACCNSA-N 439.523 4.306 30 40 IIEB C=CCn1c(=O)c(CCC(=O)N2CCc3ccccc3C2)nc2cc(C(F)(F)F)ccc21 9409932 CVFZHYZJAKLCIN-UHFFFAOYSA-N 441.453 4.119 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 21487009 IKIVEWQKUALVST-JOCHJYFZSA-N 440.515 4.063 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(-c3ccccc3)nc(=O)c1[C@H]2c1ccc2c(c1)OCO2 44974104 QNGXDVYQAJTKHW-FQEVSTJZSA-N 441.487 4.366 30 40 IIEB COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@@H](C)CC5)CC2)cc1 49573964 YMGHBXFFENZGDG-QYBDOPJKSA-N 442.563 4.324 30 40 IIEB COc1cc(/C(O)=N/S(=O)(=O)c2cc(Cl)sc2Cl)cc(Cl)c1OC 83921340 JKGZDQABBQMDTB-UHFFFAOYSA-N 430.718 4.419 30 40 IIEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1nc2c(s1)CCCC2 101227626 DTEZYAOPTZAYEY-SZTNPAGBSA-N 444.557 4.307 30 40 IIEB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3c(C#N)cnn32)ccc1O 101480517 ZRWVWVTTZCVNIS-JOCHJYFZSA-N 429.480 4.095 30 40 IIEB N#CC1(C#N)[C@@H](c2ccc(Br)cc2)O[C@]23CCCCC[C@@H]2[C@@]1(C#N)C(=N)O3 102719472 BHVNHOIIUNPGEL-YKCBXCCJSA-N 425.286 4.348 30 40 IIEB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(/N=C/c2cc(OC)ccc2O)c1 102934195 STNPWEKYAQISNU-JJIBRWJFSA-N 445.585 4.172 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] 409318974 ZDGHEKGCHQWVAC-LLVKDONJSA-N 445.273 4.169 30 40 IIEB C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1ccccc1OCc1ccccc1 8872312 HRHMJEBGRVXBMQ-NLRVBDNBSA-N 443.555 4.097 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Cl)c1 19938576 RCZMGCBXARHNGK-FQEVSTJZSA-N 430.907 4.399 30 40 IIEB COc1cc(OC)c(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1 20101126 UGJGOBPMAKVXOI-MTDXEUNCSA-N 443.547 4.434 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(F)c1 20132948 YATTWUOZNIMHSR-JOCHJYFZSA-N 436.483 4.492 30 40 IIEB CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(C)c2)n(C)c1=O 97954656 MKUVIJDEHFWSGC-UHFFFAOYSA-N 437.588 4.416 30 40 IIEB CCCCCCNC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O 100154956 OHPJJBLZADWEOP-UHFFFAOYSA-N 438.568 4.445 30 40 IIEB N#Cc1c(N)nc(SCC(=O)Nc2cccc3ncccc23)c(C#N)c1-c1cccs1 215676359 WLAWTIYYWWFQAV-UHFFFAOYSA-N 442.529 4.415 30 40 IIEB COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1 408935784 DSSUCGAJWMBNPK-OVCLIPMQSA-N 449.244 4.195 30 40 IIEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 409119381 SDPHVVKGKLSYMU-UHFFFAOYSA-N 425.532 4.413 30 40 IIEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)O 409290514 UDVWOLFVORVFHS-UHFFFAOYSA-N 449.507 4.189 30 40 IIEB COc1cc(N[C@H](C)CCCN/C=C2/C(=O)Oc3ccccc3C2=O)c2ncccc2c1 1547200770 DZSRZZFHIZHCGS-MURKYSCBSA-N 431.492 4.099 30 40 IIEB CC1CCN(S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)CC1 8951932 ITYOQXMEVPKZJK-FYJGNVAPSA-N 437.359 4.326 30 40 IIEB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cc(Cl)ccc2C#N)n1 9226301 FVCTZPIRURDWCD-UHFFFAOYSA-N 434.308 4.390 30 40 IIEB N#Cc1ccc(C(=O)N(Cc2cccnc2)c2nc3cc4c(cc3s2)OCCO4)cc1 9829733 GBUHAVLUCFBSFB-UHFFFAOYSA-N 428.473 4.181 30 40 IIEB N#Cc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 11371962 FCTMXFDZHUDSMW-HSZRJFAPSA-N 426.451 4.158 30 40 IIEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OC 13914062 ZSSNTZOHLMPJCG-ZROIWOOFSA-N 449.244 4.043 30 40 IIEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccccn2)C1 19235511 HXNQGAQFXNSXKP-NDEPHWFRSA-N 439.559 4.434 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 19804981 BHFFFWSOGMTTPM-UUOWRZLLSA-N 433.504 4.238 30 40 IIEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223571303 AFGVGDUIUGOMSU-AREMUKBSSA-N 444.531 4.146 30 40 IIEB C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(OCC)cc1 224588011 UJVLJIOTOPMEKF-UHFFFAOYSA-N 443.306 4.071 30 40 IIEB C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)NC1=S 408903393 SOMHUNSQXRZRDL-DEDYPNTBSA-N 449.963 4.464 30 40 IIEB COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc21 9073773 UUJPIZRSKMGWAD-UHFFFAOYSA-N 426.567 4.225 30 40 IIEB C=C(C)Cn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc3c(c2c1=O)CCCC3 13566211 RDJKBPJGJNRWBZ-UHFFFAOYSA-N 441.578 4.349 30 40 IIEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1 24037320 OSWLUEFXOKRONT-SSDVNMTOSA-N 445.932 4.065 30 40 IIEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)Cc1csc(N2CCCC2=O)n1 26769131 SAVVHKNQLZQZID-QOCHGBHMSA-N 434.974 4.037 30 40 IIEB C=CCSc1nnc(-c2ccccc2N/C=C2\C(=O)N(c3ccccc3)N=C2C)c(O)n1 100790596 FWRVHDXLBOZJQM-JXAWBTAJSA-N 444.520 4.241 30 40 IIEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC 409136175 UAKWBRQMNHTYFG-RVDMUPIBSA-N 442.331 4.095 30 40 IIEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O 409324835 VUMWVQOJXZFALH-NSHDSACASA-N 445.273 4.169 30 40 IIEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC#N 3769234 FPJUDNNTLRSKHI-XDHOZWIPSA-N 439.449 4.132 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1cccc(OC)c1 9328564 GQLIAQBWSKVPDE-UHFFFAOYSA-N 439.497 4.087 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c(C)c1 17122513 PBOMRUUEXZWJON-QHCPKHFHSA-N 444.487 4.186 30 40 IIEB biogenic CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1 20589282 IGVJVLUENUGMHX-GHTZIAJQSA-N 433.533 4.024 30 40 IIEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(OCC)cc3)S2)cc1 61899898 MQKXUDFNNOAKLD-XMVGPFMNSA-N 441.553 4.464 30 40 IIEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 102663892 MQBLTUUSRBXJPR-SPKPZRPVSA-N 447.516 4.105 30 40 IIEB CC[C@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 409404498 DGQJYBBRLQWKFW-ZYNTZZCOSA-N 431.536 4.412 30 40 IIEB CCCCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1 409409666 WFZUMRMBZWJAKB-YHDSQAASSA-N 432.476 4.045 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3cccnc3)C2=O)c(OC)c1 524731461 YVDKCVDRKMPIPE-OIQMFWTRSA-N 447.443 4.027 30 40 IIEB biogenic CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 6143658 CEEFQBANKRLOQP-INIZCTEOSA-N 440.525 4.381 30 40 IIEB C/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 9059196 CNVFJLZCTUBRTC-PDHRUYIUSA-N 435.336 4.334 30 40 IIEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 9360732 GTNFXMMABDCVSA-QHCPKHFHSA-N 443.503 4.290 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)s1 9541745 VOTIRMDOGKNBQM-HNNXBMFYSA-N 427.482 4.182 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Cl)c2)cc1 16734487 LQFFHCAAJVDHGE-HXUWFJFHSA-N 427.884 4.130 30 40 IIEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 19831062 XETXDEDQPRBKSM-FQEVSTJZSA-N 430.907 4.399 30 40 IIEB N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1 32100838 BLOQTFUAMDHCHN-DEOSSOPVSA-N 437.503 4.049 30 40 IIEB O=C1/C(=C/c2ccc(O)cc2)S/C(=N/N=C\c2ccc(O)cc2)N1c1ccc(O)cc1 32598166 KXTSOJONXSREGF-TZOGYSKPSA-N 431.473 4.314 30 40 IIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O 83326978 GWEYGBARGQEJOT-SWNXQHNESA-N 449.139 4.436 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 100344524 DOVUJCRIZRJTSX-MRJHHRETSA-N 448.406 4.369 30 40 IIEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccc(C)c(C)c2)C(=O)O1 102500529 WXPZSDXWOSQTCL-ZEWVGQQJSA-N 440.499 4.443 30 40 IIEB COc1cc(O)c(/C=N\c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 102855448 SHRJVGQBKGCULK-UCQKPKSFSA-N 426.494 4.269 30 40 IIEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408570348 LBCMKRZFSJJMQL-OAQYLSRUSA-N 438.509 4.015 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc(Cl)c1 409092770 WMDWWJLBXSXZRX-QSRJGDSBSA-N 432.907 4.306 30 40 IIEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1 409130676 UDATYEMDLBDYNI-JOCHJYFZSA-N 449.503 4.129 30 40 IIEB CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1 409193820 FMPKJZRMMRMTKU-AUWJEWJLSA-N 448.910 4.472 30 40 IIEB C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N(CCC)CCC)C1=O 409200362 IEAKGTHOEHNTDK-AQTBWJFISA-N 434.945 4.037 30 40 IIEB CCOC(=O)c1cccc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C#N)c1 907341 KNGOPSLHWSERAY-UHFFFAOYSA-N 435.505 4.413 30 40 IIEB C=C(C)Cn1c(SCC(=O)NC2CCCCC2)nc2sc3c(c2c1=O)CCCC3 8704581 ITNOQMOXCGNVSS-UHFFFAOYSA-N 431.627 4.454 30 40 IIEB Cc1sc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C 8831552 MMMDAHPENZLKSS-UHFFFAOYSA-N 443.554 4.262 30 40 IIEB COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1 8846469 WZCKGUNFOTWRCE-GOSISDBHSA-N 444.281 4.033 30 40 IIEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1 9412656 HLUNKLHGKLCBHN-MZNJEOGPSA-N 448.563 4.273 30 40 IIEB CCOC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1 12275641 BHTVBSNLJSTBOL-LHLOQNFPSA-N 447.520 4.486 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 13424158 HLEOXMQOGJJWIK-QHCPKHFHSA-N 444.487 4.186 30 40 IIEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c1 16945873 BRTVXPMSHMUDHY-QFIPXVFZSA-N 433.460 4.384 30 40 IIEB C#CCOc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cccc1OC 409030413 DGADYOQZRGHXLP-XFXZXTDPSA-N 436.336 4.209 30 40 IIEB C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1c(C)noc1CCC)C2 585106670 FAHLMRARDAFDCF-VWLOTQADSA-N 431.540 4.259 30 40 IIEB O=C1CC[C@H](C(=O)N2C[C@H]3[C@H](C2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c2ccccc21 1536954224 SGTKJGNKMKDBOY-AVGNSLFASA-N 441.318 4.376 30 40 IIEB C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)SC1=S 8872463 DXKCBSGPTARSMW-XMHGGMMESA-N 442.518 4.440 30 40 IIEB Cc1ccccc1-n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccncc1 9121001 PSCINZQQTFHVKJ-GOSISDBHSA-N 446.580 4.461 30 40 IIEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)o1 9437318 UYPQIHWRJDZEPK-QFIPXVFZSA-N 431.444 4.138 30 40 IIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)c(O)c2)cc1OC 9576783 RKDCUJJNBIDSMH-IQMFZBJNSA-N 448.475 4.370 30 40 IIEB C=C(C)CSc1nn(CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c(=S)s1 12555452 NXEAOHDLMHKJQS-UHFFFAOYSA-N 438.619 4.464 30 40 IIEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1 13112738 KHBNJOPLSRLYSK-UHFFFAOYSA-N 432.553 4.331 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Cl)c2)cc1OC 18200877 MPOSXROIAVQGNF-OYHNWAKOSA-N 436.899 4.364 30 40 IIEB FC(F)(F)c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 59514350 KMFWHQGDMBIXTP-MFKUBSTISA-N 433.482 4.317 30 40 IIEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2ccc(C)o2)c([N+](=O)[O-])c1 96400483 POOSBAZQTJZAAL-STZFKDTASA-N 444.469 4.142 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 102627249 PLGVNJCYVOBOSS-JBCNATCCSA-N 430.416 4.230 30 40 IIEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=N\Nc1ccc(Cl)cc1 409357249 PNBJANFMUQDMAG-QJOMJCCJSA-N 448.704 4.364 30 40 IIEB CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1 409388330 UAQFXWZFROTQGF-DEDYPNTBSA-N 427.485 4.212 30 40 IIEB C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1c(C)noc1CCC)C2 585106669 FAHLMRARDAFDCF-RUZDIDTESA-N 431.540 4.259 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)cc1OC 1531238295 CRSQOLSKMHRJRV-YDZHTSKRSA-N 444.329 4.401 30 40 IIEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1)c1cc2ccccc2o1 702957 BDXGWVMVKARQNO-FQEVSTJZSA-N 433.489 4.359 30 40 IIEB N#CCN(C(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1ccccc1 9126434 VHUJUVYEJGGNIA-UHFFFAOYSA-N 429.299 4.148 30 40 IIEB C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccc(C)nc2)C1 19214784 FXCRFFLVEYFFED-SANMLTNESA-N 445.588 4.496 30 40 IIEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(Br)cc2)c2ccccc21 20738198 LHBQHRKLQFUKOS-JOCHJYFZSA-N 449.308 4.445 30 40 IIEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1 102883860 HZRMCMJAMLTSKV-JEFHYQBXSA-N 445.471 4.234 30 40 IIEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC#N)c(Br)c3)C2=O)s1 137564065 JSLILMBNMNYKJH-XVWKJJMHSA-N 449.355 4.183 30 40 IIEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 222350290 HFROJLWGUORVJS-NHNGBYAPSA-N 432.907 4.306 30 40 IIEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCC(=O)O 408876690 PXYLJWVKMZQJHS-NVMNQCDNSA-N 446.912 4.402 30 40 IIEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(N)=O)cc4)c3C)S2)cc1 408959904 AAUYQSUYGLDHFS-FYJGNVAPSA-N 430.533 4.393 30 40 IIEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCCC 409070454 XUSMYUNSSOVCEH-HMMYKYKNSA-N 434.492 4.269 30 40 IIEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1 409140207 GGIYAHTZELQUEM-UHFFFAOYSA-N 427.460 4.069 30 40 IIEB Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3C#N)o2)C1=O 409235500 BSKQSQUHGQCAQC-GZTJUZNOSA-N 431.835 4.447 30 40 IIEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1O 1408519 UDDFVNNAGHNSPZ-UHFFFAOYSA-N 432.314 4.254 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)c1C 3365228 WWPVIAIKZAAKOW-OAQYLSRUSA-N 430.932 4.125 30 40 IIEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Cl)OCO2 8846716 UFPSIIOJOXIKRI-GGBNCZTISA-N 440.883 4.300 30 40 IIEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1 9275787 BKZXOIHVPIXECV-HOGKFDNTSA-N 448.519 4.205 30 40 IIEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 9359782 SLWLBJWQQSPSET-HSZRJFAPSA-N 443.503 4.434 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1Cl 16733250 OFALQHOFICFBCU-FQEVSTJZSA-N 447.890 4.493 30 40 IIEB CN(C)c1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1 33325294 SKUICVWLBHAPJO-UHFFFAOYSA-N 439.928 4.171 30 40 IIEB CC(C)(C)c1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCOCC2)cc1 35672631 ZTDANRXSBYZZNV-JOCHJYFZSA-N 431.540 4.391 30 40 IIEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O 59484728 CTOYTDCFWZMYNE-WSDLNYQXSA-N 430.302 4.102 30 40 IIEB CS(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 627276212 FYYKNAPCRXPWEY-UHFFFAOYSA-N 442.193 4.092 30 40 IIEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 2622556 YSQOMSKJWRUKJP-OSPHWJPCSA-N 434.565 4.152 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(C)cc1 8893047 VMHJPLYATCPREN-AYWGPLOBSA-N 436.552 4.157 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 9353155 UZLJKSHYNQUJPG-HSZRJFAPSA-N 443.503 4.117 30 40 IIEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccnc1 9613265 RTLFLBLNDDBACE-LPYMAVHISA-N 445.888 4.280 30 40 IIEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccnc1Cl 12389506 XAUMZPAKNGVRPP-UHFFFAOYSA-N 429.929 4.424 30 40 IIEB N#Cc1c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)sc2c1CCC2 13114742 BMILINKHZLYSCC-UHFFFAOYSA-N 441.607 4.418 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@@H]2C12CC2 13590394 CUNVENZMBSVNNL-BAEVBPSWSA-N 437.293 4.240 30 40 IIEB CCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3nc(C)nn32)cc1 17096965 LBORTZRLSDYINY-MHECFPHRSA-N 430.508 4.410 30 40 IIEB C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O 19015257 YVCOKYXRGJSCSY-JOCHJYFZSA-N 443.522 4.217 30 40 IIEB COc1ccc(CN/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 20558842 QUAUYMIMIBMGGZ-LFVJCYFKSA-N 448.544 4.168 30 40 IIEB Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)C[C@H]2C)c1 59415270 PRAKNMCMUCYNKL-ZTAZMSOLSA-N 438.612 4.031 30 40 IIEB biogenic COc1ccc(C(NCCc2ccc(OC)c(OC)c2)=C2C(=O)c3ccccc3C2=O)cc1 100942970 YPUDKFKGQNSGSR-UHFFFAOYSA-N 443.499 4.335 30 40 IIEB C=CCN(Cc1ccc(C(=O)N2CCCC(C)(C)C2)cc1)S(=O)(=O)c1ccccc1 224474818 KVLHJJUDCQMFFI-UHFFFAOYSA-N 426.582 4.326 30 40 IIEB C=CCN(Cc1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224475890 UQIJSYLOACZBKQ-UHFFFAOYSA-N 426.582 4.434 30 40 IIEB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C1=O 409211279 MTLVGNHFWNVRPT-BKUYFWCQSA-N 449.532 4.090 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 409282143 OVTMYDWJCOQSCT-UHFFFAOYSA-N 428.286 4.067 30 40 IIEB N#Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1 2638857 ODMXTUMPMXPROE-UHFFFAOYSA-N 430.468 4.071 30 40 IIEB O=S(=O)(O[C@]12CCCC[C@@H]1CN1CCCC[C@@H]1C2)c1ccc(Br)cc1 5734883 YZGDDDCSUZZKDE-SUMDDJOVSA-N 428.392 4.342 30 40 IIEB O=C(COc1ccccc1)/N=C(\N=C(/O)COc1ccccc1)Nc1nc2ccccc2o1 9057614 IFSDWCAGYRPCAN-UHFFFAOYSA-N 444.447 4.237 30 40 IIEB N#CCn1c(CSc2nc3c(n2-c2ccccc2)CCCC3)nc2ccccc2c1=O 9154053 XYBBJMQMKYJVPZ-UHFFFAOYSA-N 427.533 4.277 30 40 IIEB CCCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CCC)n2cnnc2S1 9712837 ZBCZZLSGTGMEER-UHFFFAOYSA-N 435.347 4.149 30 40 IIEB C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1C 12639439 DGETZVBWPLZRIL-UHFFFAOYSA-N 442.471 4.131 30 40 IIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(Cl)c2)cc1OC 18200880 MPOSXROIAVQGNF-NYHFZMIOSA-N 436.899 4.364 30 40 IIEB C=CCOc1ccc(/C=C2/C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc1OC 41108431 QPFLVHATSSKXPS-LQFYYXEQSA-N 438.534 4.183 30 40 IIEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)ccc1O 44858666 INTVRDXFZRVKHT-QFIPXVFZSA-N 448.454 4.011 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC)cc2)cc1 85408597 ZCYONLYGJGKDEO-QFIPXVFZSA-N 439.508 4.099 30 40 IIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc(=O)n2cc(C)ccc2n1 89286386 PBGYXVGYBYPSDF-UHFFFAOYSA-N 447.564 4.214 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccco1 102877028 WNPFGNKIVXHWKD-YDJIHCHBSA-N 446.931 4.095 30 40 IIEB C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 220254067 BKDIOZSRSPZBAB-ZDUSSCGKSA-N 443.352 4.351 30 40 IIEB C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 224945209 PWJCORLTTGJDRJ-UHFFFAOYSA-N 444.336 4.317 30 40 IIEB CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 801593 IAISXFABHKZQQC-FQEVSTJZSA-N 437.521 4.012 30 40 IIEB CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C 2303261 IFSMERQLJTUMLB-MOHJPFBDSA-N 445.932 4.225 30 40 IIEB C=CCNC(=S)N/N=C/c1ccc(OCCCOc2ccc(CC)cc2)c(OC)c1 4576149 CIYXPPJYZSJNNP-KOEQRZSOSA-N 427.570 4.090 30 40 IIEB CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCC)c(OC)c1)C1=C(CCCC1=O)N2 6143648 LPRMSKACQFWFCI-GOSISDBHSA-N 441.553 4.244 30 40 IIEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 9012644 PCJPHMUJJABCHD-HNNXBMFYSA-N 443.506 4.035 30 40 IIEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 9463780 GLVUIDSGFYKWDS-MUFRIFMGSA-N 439.523 4.064 30 40 IIEB C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)c(C(C)=O)s3)cc2C1=O 12816177 NGNUSJLNIXMBIN-UHFFFAOYSA-N 431.473 4.047 30 40 IIEB C=CCn1c(S[C@H](C)C(=O)NC(=O)Nc2ccc(C)cc2C)nc2ccccc2c1=O 12931634 NFWLZWDCRVNFTN-MRXNPFEDSA-N 436.537 4.028 30 40 IIEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)COc1ccccc1 13732615 LLCBJOMLLHVIDL-UHFFFAOYSA-N 438.549 4.450 30 40 IIEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(OC)cc1 14126818 QXYHIFYHBAXKMR-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 14606339 ZMLRBYYJXIJMPW-XMMPIXPASA-N 437.540 4.049 30 40 IIEB N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1cccs1 19805687 AFRWQCRWQWAGEV-UHFFFAOYSA-N 444.497 4.217 30 40 IIEB CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)CCC#N)c2C1 21227148 CDEHBKOSWMTEKJ-SFHVURJKSA-N 446.551 4.199 30 40 IIEB Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1ccc(-c2ccccc2C#N)cc1 23580181 RNIMSWOCECJTAT-OYKKKHCWSA-N 439.450 4.401 30 40 IIEB O=C(N/C=N/c1cc([N+](=O)[O-])c(-c2ccncc2)n1-c1cccc(O)c1)c1ccccc1 28294479 KHVNWEQUZTYXRY-UHFFFAOYSA-N 427.420 4.243 30 40 IIEB CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118918928 PEDDBGCKUJLWLL-TYYICFJDSA-N 441.568 4.475 30 40 IIEB C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 220718824 YLEFIDJBAKIZES-IBGZPJMESA-N 436.961 4.397 30 40 IIEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(C(=O)O)cc1 408750573 OXMKJELIMYTUJP-MSXFZWOLSA-N 436.424 4.112 30 40 IIEB Cc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1[N+](=O)[O-] 1866178 KVJSCCMXVDGMQP-LBPRGKRZSA-N 426.191 4.036 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccn1 2392368 BRGBHPCGCODIMN-UHFFFAOYSA-N 444.358 4.328 30 40 IIEB C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 9944580 COIXHLNHEJUDII-GXTWGEPZSA-N 447.630 4.019 30 40 IIEB C=CCSC1=N/C(=C\c2cc(Br)c(OC(C)=O)c(OC)c2)C(=O)S1 15016585 AVQXBUBBKFSFFE-GHXNOFRVSA-N 428.329 4.273 30 40 IIEB COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102491783 PUQYFBREZRRGRR-MRJHHRETSA-N 434.879 4.366 30 40 IIEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)ccc1OC(C)C 102691486 JELLMTWPGBFQKR-AYWGPLOBSA-N 436.552 4.156 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 104004210 RNWYSBXRUAHDAY-LEQIOXTRSA-N 435.520 4.202 30 40 IIEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1 104189867 MXSIQKSHSGFSMP-UYTDBDHRSA-N 425.337 4.038 30 40 IIEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)O 408903176 VDPQUZLBPSUSHB-LDADJPATSA-N 441.530 4.293 30 40 IIEB COC(=O)c1ccc(/N=C/c2cc(Br)c(I)o2)c(C)c1 408951062 HRXPGHKUVJTYLS-REZTVBANSA-N 448.054 4.492 30 40 IIEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2cccc(Cl)c2)NC1=O 409249834 PCSUPKFDKXGZTD-ODLFYWEKSA-N 429.929 4.077 30 40 IIEB C[C@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)C(=O)O 1531383098 ARAZRRSKYCBMBX-IXORVSQSSA-N 447.878 4.451 30 40 IIEB CC(C)CN1C(=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2400077 KAYDCXFNAVEMQU-NRFANRHFSA-N 428.495 4.125 30 40 IIEB CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@@H]1[C@@H]2C 4411139 CLEXYFLHGFJONT-NMQYVEQASA-N 425.613 4.181 30 40 IIEB in-vitro CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1 9108669 ACECJRWMLAFBEY-ZDUSSCGKSA-N 433.511 4.244 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1 9416964 JTDDGQKLVGZETQ-UHFFFAOYSA-N 449.504 4.190 30 40 IIEB CC(=O)/C(=N/Nc1ccccc1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 13136636 NCVWAROYRIDXIZ-GYSBHSFWSA-N 443.532 4.456 30 40 IIEB N#Cc1cc(C#N)c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1N 19810040 LZHUOLZZDUZCBC-UHFFFAOYSA-N 445.348 4.176 30 40 IIEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)cc1OC 20196241 FUQWBUNEJASLNT-AFUMVMLFSA-N 438.484 4.152 30 40 IIEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1cccc(OC)c1 101231644 USQAPFQRXPWDIB-SELCWUDQSA-N 428.282 4.065 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102803573 HPXXMMKYTUGICK-JBCNATCCSA-N 443.503 4.409 30 40 IIEB COCC/N=c1/scc(-c2ccc(Cl)cc2)n1/N=C/c1ccc2c(c1)OCCO2 103372100 WKSRODNOZWQYTF-BXWSFNFDSA-N 429.929 4.071 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2C12CC2 408728581 PAROGVDHHGNODU-XYZZFVFHSA-N 437.839 4.039 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)C(=O)NC1=S 408903334 QYPZWVOJDNKLNV-OQLLNIDSSA-N 434.348 4.214 30 40 IIEB CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)COc1ccccc1 408927976 ZCHKVBMSYOQDCU-HNNXBMFYSA-N 444.347 4.221 30 40 IIEB Cc1ccccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 409150147 AMEJWXLLNKVGKS-UHFFFAOYSA-N 440.550 4.500 30 40 IIEB C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1ccccc1 8718642 JQIDRBYOGJCECH-UHFFFAOYSA-N 430.541 4.243 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3OC)cc21 9171286 BXIKGKAPRHERJX-UHFFFAOYSA-N 444.553 4.050 30 40 IIEB C=C(C)COc1cccc(CN2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)c1 12188584 DVHWHVHLPFSQJK-UHFFFAOYSA-N 431.462 4.478 30 40 IIEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 15162132 KBOUVPHBLTYJCY-JBOJZENJSA-N 425.828 4.039 30 40 IIEB C=CCOc1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 222667446 QAVUHEZPLLBRNB-UHFFFAOYSA-N 436.961 4.398 30 40 IIEB COc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OC(C)C 409054680 AZAKNFUTTIHCHL-FFXWWKDOSA-N 426.494 4.414 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2 409295812 PGDIURCFXADNAK-UHFFFAOYSA-N 442.313 4.110 30 40 IIEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OC 2089303 CTEDLCQJXOUHLW-ZHZULCJRSA-N 435.476 4.146 30 40 IIEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 8856438 VHVXGZDDADGJCI-HXUWFJFHSA-N 445.387 4.420 30 40 IIEB Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 12592904 PZCMAJATLARYTQ-WZONZLPQSA-N 440.617 4.101 30 40 IIEB N#Cc1c(CCCCCNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)n[nH]c1N 12627223 KJGXCZIFNWJLFB-UHFFFAOYSA-N 444.568 4.244 30 40 IIEB CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 13941888 VBNCTIQQMQJBPW-NPNYCVGBSA-N 445.928 4.107 30 40 IIEB Cc1ccc(S(=O)(=O)NC[C@@H](NC(=O)Nc2cccc(C#N)c2)c2ccccc2)c(C)c1 72306114 PRNAQMMKVIWGAZ-JOCHJYFZSA-N 448.548 4.016 30 40 IIEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1 100260916 LGOWBHJOGSKTLS-UIEPMZJASA-N 426.881 4.284 30 40 IIEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccco1 102877030 WNPFGNKIVXHWKD-NHFXJNLRSA-N 446.931 4.095 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 702760 TUJOARYVVRFCBJ-TZIWHRDSSA-N 441.911 4.496 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(-c3ccccc3)cc2c1=O 710373 MFRYUWDWBDUEEH-UHFFFAOYSA-N 438.534 4.338 30 40 IIEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 1032334 PRYJUTQTCBAQAC-OAQYLSRUSA-N 436.483 4.179 30 40 IIEB N#Cc1nc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCCCC1 2393268 ONNLMSQZRDEVHS-YBEGLDIGSA-N 428.514 4.077 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 9312524 GBCISDBAPNFHID-WAIKUNEKSA-N 426.472 4.184 30 40 IIEB CCCc1ccc(S(=O)(=O)N/N=C/c2ccc(COc3ccc(OC)cc3)o2)cc1 17095866 JUEIPVKZKVTUPQ-HZHRSRAPSA-N 428.510 4.132 30 40 IIEB CC(C)C(=O)c1c(O)cc(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O 100066671 JUXUXBIHGDQKND-CQSZACIVSA-N 432.513 4.398 30 40 IIEB biogenic,in-vitro O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2)/C1=C(\O)c1cc2ccccc2o1 102502425 VLNJPBMSDYLXPV-HOGKFDNTSA-N 427.460 4.141 30 40 IIEB C=CCN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccccc1 224371000 OUDPINMNTSFHJX-UHFFFAOYSA-N 432.545 4.266 30 40 IIEB CC/N=C1\S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N1CC 408759006 WKODGSMAPUYDEC-PGBYLALNSA-N 440.521 4.285 30 40 IIEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1 408904333 HZKVHILJYMHGBV-NVNXTCNLSA-N 434.271 4.263 30 40 IIEB Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2cccn2-c2ccc(O)cc2)C(=O)N1C 409023800 QIYBBEFMFOYZGA-KHSCPFDSSA-N 433.489 4.423 30 40 IIEB COc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409071144 FBDHGRNAKVRSGQ-UHFFFAOYSA-N 429.900 4.237 30 40 IIEB C#CCOc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1Cl 409393272 POACFYNIHBUBST-ZDLGFXPLSA-N 429.328 4.393 30 40 IIEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1Cl 409403709 IZQYGNHTWWBBRZ-LATRNWQMSA-N 436.895 4.069 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccnc1 2265700 UBUFYJIECOXNBH-UHFFFAOYSA-N 444.358 4.328 30 40 IIEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nc2sc(C)c(C)c2c1=O 3268714 KFLBUIMLEBJKMK-CYBMUJFWSA-N 425.579 4.331 30 40 IIEB Cc1nn(-c2ccc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)cc2)c(C)c1Cl 9248799 WHXYBTZJPXXJJQ-MRXNPFEDSA-N 428.920 4.031 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)Cc2cccs2)NCCc2c[nH]c3ccccc23)n1 9971316 FBYLHALEBYMKPJ-UHFFFAOYSA-N 432.553 4.006 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1nc2ccccc2[nH]1 12346993 WLLXHIXVIBYYRK-HXUWFJFHSA-N 425.492 4.243 30 40 IIEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(F)c3)nc(N3CCCCC3)n2)cc1 14920591 JRSOAMBBKVFXHK-OEAKJJBVSA-N 436.451 4.099 30 40 IIEB C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610716 SFGXSNDNXHMCLA-UHFFFAOYSA-N 448.972 4.085 30 40 IIEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 104004199 RNWYSBXRUAHDAY-KZVIGXRYSA-N 435.520 4.202 30 40 IIEB COc1c(OC(C)=O)ccc(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)c1[N+](=O)[O-] 408721811 ZHBMNDGQFWKBLO-YVLHZVERSA-N 441.465 4.037 30 40 IIEB O=C(NCc1ccc(/C=N/c2ccc(Br)cc2F)o1)C(=O)Nc1ccccc1 408875510 JKZMWIPRILHHSC-FOKLQQMPSA-N 444.260 4.187 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 409285150 SWMOEOFHTBGQDJ-UHFFFAOYSA-N 429.293 4.089 30 40 IIEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(CCC)C2=O)cc1OC 409332421 RKAQIMKFKUCBND-GXDHUFHOSA-N 426.357 4.081 30 40 IIEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1531384222 WYHUVBMHQHULNJ-OVKKOYPGSA-N 441.487 4.276 30 40 IIEB COc1ccccc1OCc1nc2c3c(ncn2n1)OC(C)=C(C(C)=O)[C@H]3c1ccccc1 9216239 OUTDSCFJYGWVPI-JOCHJYFZSA-N 442.475 4.099 30 40 IIEB CCOc1ccc(NS(=O)(=O)c2cc(/N=C/c3ccccc3O)ccc2OC)cc1 9546303 AYMWEYYIOKIVNW-HZHRSRAPSA-N 426.494 4.351 30 40 IIEB C=CCn1c(SC/C=C(\C)Cl)nc2ccc(I)cc2c1=O 13617897 ADUHCLHRRCUIPG-UXBLZVDNSA-N 432.714 4.422 30 40 IIEB c1ccc2c(c1)nc(SCCSc1nc3ccccc3n1C[C@@H]1CO1)n2C[C@H]1CO1 18283509 ZEYAGYHGZLRXAY-IYBDPMFKSA-N 438.578 4.068 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O 19015336 ICOIMOOUGPVDRA-SANMLTNESA-N 439.559 4.007 30 40 IIEB C=CCN(C(=O)Cn1ncc(=O)c2ccccc21)c1nc(-c2ccc(Cl)cc2)cs1 32768235 VINCLWGNPPOGFT-UHFFFAOYSA-N 436.924 4.393 30 40 IIEB COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3c(C#N)cnn32)ccc1O 72332732 UVSICJYKBXIINM-JOCHJYFZSA-N 429.480 4.013 30 40 IIEB CCCOC(=O)c1cc(/N=C/c2cc(Br)ccc2O)ccc1N1CCOCC1 98087269 OBRPZLGFTFKQSY-OEAKJJBVSA-N 447.329 4.309 30 40 IIEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1 102731544 BRKGPWYMPFRAMF-NHFXJNLRSA-N 429.900 4.115 30 40 IIEB N#CCc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224030860 JCKQUBDDUDNHNG-UHFFFAOYSA-N 425.897 4.459 30 40 IIEB C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(Br)cc1 224741642 XGKXORSPHRUTGP-UHFFFAOYSA-N 431.695 4.392 30 40 IIEB CCOC(=O)COc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OC 409210390 JGWQQGFKDDWASG-WYMPLXKRSA-N 425.510 4.018 30 40 IIEB CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 703362 YJXWZRIIIURRIR-QFIPXVFZSA-N 432.451 4.398 30 40 IIEB COc1ccccc1NC(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1N1CCCC1 3283681 XZTYTSATQAIWSB-LFVJCYFKSA-N 434.569 4.110 30 40 IIEB Cn1nc(C(F)(F)F)c(/C=C/C(=O)O/N=C(/N)c2ccc(C(C)(C)C)cc2)c1Cl 4285100 CKUQCXNQOACOOW-MDZDMXLPSA-N 428.842 4.267 30 40 IIEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(F)cc5)CC4)[C@H]3[C@@H]3O[C@@]132 12866190 WGYIDYTZAFWUIB-LOQISJBFSA-N 425.544 4.440 30 40 IIEB biogenic CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)c2c1C 13135284 CBFKTAJOUJWSIJ-LBPRGKRZSA-N 440.550 4.476 30 40 IIEB N#Cc1c(SCC(=O)Nc2cc(Cl)ccc2Cl)sc2c(O)cc(=O)[nH]c12 13568712 LLNIPXWRKMUXBC-UHFFFAOYSA-N 426.306 4.204 30 40 IIEB CCN1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CCCC5)c(N)c3cc2C1 20528948 AQZRWTOERVNZNA-UHFFFAOYSA-N 437.594 4.321 30 40 IIEB COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccncc3)C4)C2=O)c1 54333103 JCODDSGMHVPLDC-FMCGGJTJSA-N 444.487 4.376 30 40 IIEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccccc1 101100248 QSDJQMASTPBSHY-NHFXJNLRSA-N 449.304 4.466 30 40 IIEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)cc1 102649083 WCYQDJQPMXKBFL-NHFXJNLRSA-N 427.884 4.360 30 40 IIEB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O 205762481 CGQQFTTYXSAFJO-RGVLZGJSSA-N 436.489 4.125 30 40 IIEB C=CCN(Cc1ccc(C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224481879 IRRUVFYUIIOULG-UHFFFAOYSA-N 444.940 4.240 30 40 IIEB C=CCOc1c(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cccc1OC 408527667 FDRYEZNLAIMXPF-PDGQHHTCSA-N 426.450 4.405 30 40 IIEB COc1cccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1OCC(=O)Nc1ccc(C)cc1 408593095 OZQPHHCDIUGGQI-AFUMVMLFSA-N 449.463 4.480 30 40 IIEB C=CCN1C(=O)/C(=C/c2cc(Br)c(Sc3ccccc3)o2)C(=O)NC1=S 408960742 IJLARYIDUSCMSX-UKTHLTGXSA-N 449.351 4.006 30 40 IIEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 409312160 DLJHNAQYFAKUOB-GFCCVEGCSA-N 428.286 4.283 30 40 IIEB CN(Cc1cccc(NC(=O)c2cnc(C(F)(F)F)c(C#N)c2)c1)Cc1cscn1 550629526 SYMYVEOCNMAGTG-UHFFFAOYSA-N 431.443 4.313 30 40 IIEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3ncnn32)c(OC)c1 6924580 LMUWLGFPFBAZSV-JLCFBVMHSA-N 436.899 4.364 30 40 IIEB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)NC3(C#N)CCCCC3)cccc2c1=O 8942785 UFTWUIUYQKPZJL-UHFFFAOYSA-N 444.487 4.268 30 40 IIEB C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCCC4)o3)cc2)C1 12421283 JWAPYYZYMSNBFZ-KRWDZBQOSA-N 428.558 4.014 30 40 IIEB CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(F)cc2)C3=O)CC1 57312328 PDCRAVCVHAOPGX-BKUYFWCQSA-N 439.483 4.231 30 40 IIEB CCCCCCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O 100768718 IBLGFCZQHLJEGS-LTVVKWQESA-N 425.637 4.040 30 40 IIEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 102727321 KZTBMEVDZCBEQF-ZHHPLPSFSA-N 428.488 4.411 30 40 IIEB C[C@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409400734 ARAZRRSKYCBMBX-HNNXBMFYSA-N 447.878 4.451 30 40 IIEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 1529454235 LEAYBPKAWIRHFP-CGPGJYHGSA-N 439.490 4.216 30 40 IIEB C=CCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C)cc2C)c2cc(Br)ccc21 8920499 WQDVEZMKIRVDHJ-QFIPXVFZSA-N 428.326 4.368 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 9373752 NPOKDSCWESQCQD-JOCHJYFZSA-N 441.499 4.475 30 40 IIEB CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(F)cc2)C1=O 9380302 YECGFZALQKUVGV-VBFAIDSNSA-N 429.517 4.477 30 40 IIEB COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=NN32)cc1 9428369 CTNZWWMOANDXMJ-GSLIJJQTSA-N 432.483 4.468 30 40 IIEB CC(C)c1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C2CC2)nc2ccccc2c1=O 9442165 WGQPLNLJHSSNEG-VWLOTQADSA-N 446.576 4.410 30 40 IIEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 9463000 UQLHHOLOVQESNI-OAQYLSRUSA-N 434.423 4.470 30 40 IIEB CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 13827690 CLEXYFLHGFJONT-XBHVSHEHSA-N 425.613 4.181 30 40 IIEB biogenic,in-vitro C=CCN1c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2-c2ccccc2S1(=O)=O 33271865 OFFCWYCTONXUPL-UHFFFAOYSA-N 448.500 4.072 30 40 IIEB C=CCOc1ccc(/C=C/C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1OC 40162127 JQQGOELVSCMCNN-RSNBEDGSSA-N 448.563 4.378 30 40 IIEB CC1(C)Cc2c(C#N)c(OCC(=O)Nc3cccc(Cl)c3)nc(N3CCCC3)c2CO1 71279256 LMKZQKYEWLQNKQ-UHFFFAOYSA-N 440.931 4.076 30 40 IIEB N#CCCN(c1ccc(/C=N\c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1ccccc1 104296749 VERQGKLAGGRWOM-UQQQWYQISA-N 433.489 4.244 30 40 IIEB COc1cc(/C=N/Nc2nc(O)c3ccccc3n2)ccc1OCc1ccc([N+](=O)[O-])cc1 408729766 CQGBFKFJYBJPKT-ZMOGYAJESA-N 445.435 4.277 30 40 IIEB COc1ccc(C(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408894594 ITNJLHXEEKUPFZ-LPYMAVHISA-N 436.380 4.177 30 40 IIEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O 409037871 UMCCGPSFRAFVPL-UHFFFAOYSA-N 446.341 4.215 30 40 IIEB N#Cc1nc(COc2ccc(Br)cc2)oc1NCc1ccc2c(c1)OCO2 2207515 UUIMIQMIQZLPFD-UHFFFAOYSA-N 428.242 4.229 30 40 IIEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F 2771863 PNUDQASUCJYSEU-OYHNWAKOSA-N 441.524 4.438 30 40 IIEB CCCCCCOc1ccc(OCCOc2ccc(/C=N/NC(N)=S)cc2OC)cc1 9553923 XOJPDSLWJHLNES-KOEQRZSOSA-N 445.585 4.279 30 40 IIEB C=CCn1c(=S)[nH]c2cc(C(=O)Nc3cc(Cl)c(OC)cc3OC)ccc2c1=O 11601688 WCUCYJQWAKTEPX-UHFFFAOYSA-N 431.901 4.168 30 40 IIEB Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 12592908 PZCMAJATLARYTQ-MBSDFSHPSA-N 440.617 4.101 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2ccccc2)CCO1 19015986 JRSDCWNGLJQGDG-MUUNZHRXSA-N 440.543 4.110 30 40 IIEB CN1c2cc(Cl)ccc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O 67260208 KFZBXWIUTYLOGU-UHFFFAOYSA-N 428.926 4.099 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102596549 UBRRAIPZGQASDO-WOOAAIBNSA-N 438.823 4.463 30 40 IIEB COc1ccc(N2C(=O)/C(=N/Nc3ccccc3C)C(=O)N(c3ccccc3)C2=S)cc1 104142377 MZWTXKDGFJFZTK-YYADALCUSA-N 444.516 4.136 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1 409044985 WXLCSJVAJNHJPF-QSRJGDSBSA-N 432.907 4.306 30 40 IIEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCC(=O)O 409212197 NVZGYWXOLVJYBR-AWQFTUOYSA-N 439.249 4.131 30 40 IIEB CC(C)Sc1ccccc1C(=O)N=C1C=CC(=[S@](=O)(O)Nc2nccs2)C=C1 409415990 OLWADFWTWDXZSH-UHFFFAOYSA-N 433.580 4.308 30 40 IIEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nnc1C1CCCCC1 8771730 BHKCPRSMGTVCBJ-UHFFFAOYSA-N 439.585 4.135 30 40 IIEB COc1ccc(C(=O)OCCNc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)cc1 9042135 YWRSOXQHGZOXFN-UHFFFAOYSA-N 434.521 4.323 30 40 IIEB C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 10009657 WQPXRUIBFWXFID-UHFFFAOYSA-N 428.535 4.390 30 40 IIEB C=CCN(CC(=O)Nc1ccc(C)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1 13134537 BIOPRBASNJFBTJ-UHFFFAOYSA-N 446.878 4.483 30 40 IIEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)cc(OC)c1OC 13568513 ZDULOYGFWZBWRG-PBHICJAKSA-N 441.911 4.370 30 40 IIEB Fc1cccc(/C=N/Nc2nc(Nc3ccc4ccccc4c3)nc(N3CCOCC3)n2)c1 20534193 DTVKSQYFHMIFOS-WGOQTCKBSA-N 443.486 4.190 30 40 IIEB Cc1ccc(CN(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(C)cc2)cc1 226014629 AMQXLYPPEGMGMP-UHFFFAOYSA-N 433.533 4.005 30 40 IIEB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O 409092130 VMOQQLCHSXRIML-RGVLZGJSSA-N 436.489 4.125 30 40 IIEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409289765 OWXGYSVKCIRCDM-UHFFFAOYSA-N 430.302 4.145 30 40 IIEB CCNC(=S)N/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 409372962 OISPVGBNGKXENE-UFFVCSGVSA-N 426.767 4.499 30 40 IIEB C=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3ccc(C)cc3)c2c1=O 3457381 LVJVRJDRBCIZNX-UHFFFAOYSA-N 425.579 4.334 30 40 IIEB O=C(O)c1ccc(COc2ccccc2/C=N/n2c(S)nnc2-c2ccccc2)cc1 9296150 VELQYAZEYZCWEI-ZVHZXABRSA-N 430.489 4.393 30 40 IIEB O=C(C1=C(O)C(=O)N(CCc2c[nH]cn2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 12429089 DVWNIDAWYLVGOB-LJQANCHMSA-N 425.847 4.023 30 40 IIEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C 13512622 JBBNFGYRYNBDIH-DBGGZKJISA-N 430.541 4.110 30 40 IIEB in-vivo COc1ccc([C@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567868 DIEKJMDNWLPKFD-QGZVFWFLSA-N 425.456 4.379 30 40 IIEB COc1ccc([N+](=O)[O-])cc1N[C@@H](NOC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 15776952 UBVUDKCJHGCATL-INIZCTEOSA-N 448.690 4.002 30 40 IIEB C=CCn1c(C)cc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)c1C 16940898 DQUVIFZDWPNCDE-UHFFFAOYSA-N 436.581 4.352 30 40 IIEB CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1 17268850 GWGZCTVLGJUKTE-MEDUHNTESA-N 426.498 4.133 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20192246 YLDJCYHXKFOFLJ-HSZRJFAPSA-N 436.552 4.314 30 40 IIEB COc1cc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)c([N+](=O)[O-])cc1OC(F)F 25049500 DDSZCLNGAITVFC-UHFFFAOYSA-N 447.350 4.126 30 40 IIEB COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)cc1OC 62001287 CFAWGUBKWHHEPK-AUEPDCJTSA-N 444.487 4.376 30 40 IIEB biogenic COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2[C@H]2CCCC[C@@H]2C)cc1 7239047 ZNTONAIWYRZXTQ-LPHOPBHVSA-N 427.574 4.169 30 40 IIEB N#Cc1c(NC(=O)CCN2CCN(c3ccc(F)cc3)CC2)sc2c1CCCCC2 7600498 LTEIJZWZCYSKRV-UHFFFAOYSA-N 426.561 4.179 30 40 IIEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nc2ccccc21 9201940 ORHKJINXONHWIE-QGZVFWFLSA-N 437.569 4.256 30 40 IIEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 9272774 DKBSWNPLUYILGL-UYAOXDASSA-N 427.884 4.106 30 40 IIEB Cc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCCC1 9602832 SUWMGXNDVHHGHR-UHFFFAOYSA-N 449.584 4.497 30 40 IIEB C[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2 9667810 XNQXTMSUKOLASZ-LLVKDONJSA-N 434.550 4.437 30 40 IIEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 13424159 HLEOXMQOGJJWIK-HSZRJFAPSA-N 444.487 4.186 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(C4CCCCCCC4)CC3=O)n2)cc1OC 13655477 YCWJAVAMTVPHKO-UHFFFAOYSA-N 427.570 4.452 30 40 IIEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 13845574 IARCOJORYFCZCZ-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cc(OC)ccc1OC 15920394 HMASQUSTAZDVMT-HSZRJFAPSA-N 446.588 4.281 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccncc1 20595365 DBNJYQVHSZBJRV-NTKDMRAZSA-N 432.520 4.405 30 40 IIEB COc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 28215656 ZTVBKKXGCWVQNY-BUVRLJJBSA-N 434.521 4.033 30 40 IIEB Cc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1 36274493 WSEBZNPOXZUCTA-DHRITJCHSA-N 444.447 4.088 30 40 IIEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(O)cc2)cc1 78547246 WXXSVOJCMYDBIX-QFIPXVFZSA-N 439.508 4.184 30 40 IIEB CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1 78549872 NEQZWUFQBIEFCX-FQEVSTJZSA-N 429.900 4.354 30 40 IIEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)cc1 102876884 FEKYASVWXDIZAQ-MOBKVPTQSA-N 432.476 4.394 30 40 IIEB CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)c(Cl)c1 222381235 YDNIINYISBIOJX-UHFFFAOYSA-N 440.352 4.244 30 40 IIEB Cc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1CCc1ccc(F)cc1 12637145 RKOKAGFTZGVSAH-UHFFFAOYSA-N 434.467 4.163 30 40 IIEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 19015693 SGLQAIZMSQXTMB-RBJSKKJNSA-N 443.591 4.392 30 40 IIEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 19804985 BHFFFWSOGMTTPM-KOSHJBKYSA-N 433.504 4.238 30 40 IIEB N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 23247977 JFOXDEADNKYBLE-UHFFFAOYSA-N 426.520 4.107 30 40 IIEB Cc1cc(/C=N/Nc2ccc3ccccc3n2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59250310 KXCMVUQNZCOCGX-DHRITJCHSA-N 428.448 4.485 30 40 IIEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc([N+](=O)[O-])c(O)cc1O 59566780 XUBJXVTUFSNEHM-ACAGNQJTSA-N 426.237 4.204 30 40 IIEB CC(C)c1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1 101650548 HMSIJXNQFCRSCV-KHOFPDMRSA-N 426.498 4.308 30 40 IIEB Cc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccccc1C#N 409343741 GDSQRJNIOGSKHB-KEBDBYFISA-N 447.541 4.156 30 40 IIEB COc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3c(C)nn(CCC#N)c3n2)c(F)c1 2659703 XINUBGRCPWBXOE-UHFFFAOYSA-N 445.502 4.453 30 40 IIEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 6500786 QBICIRSZVPCGAL-ZPKJPUMHSA-N 441.553 4.464 30 40 IIEB CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC#N)c(OC)c3)SC2=S)cc1 9232344 XFZPPMPTECHCKK-CPNJWEJPSA-N 426.519 4.402 30 40 IIEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1 9309179 NRIROVHOYGUNIA-UHFFFAOYSA-N 437.569 4.148 30 40 IIEB C=CCOc1ccccc1CN(C(=O)CSc1nncs1)c1ccc2c(c1)OCO2 10416854 FCTLWEOAFVLUHB-UHFFFAOYSA-N 441.534 4.157 30 40 IIEB N#Cc1cccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)c1 14165868 KWZYQZSWZKDSCT-WEVVVXLNSA-N 432.501 4.238 30 40 IIEB O=[N+]([O-])c1ccc(N2CCN(CC#CCC(O)(c3ccccc3)c3ccccc3)CC2)cc1 67319118 NMIOEOJJGGDRAI-UHFFFAOYSA-N 441.531 4.046 30 40 IIEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 101288073 PSEXHXLEOFYVSC-MOBKVPTQSA-N 446.459 4.183 30 40 IIEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1 102710869 COTMGOYWNGRTMR-AYWGPLOBSA-N 437.536 4.413 30 40 IIEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218667245 GXZVGRWITQNYCC-KNKQGSTJSA-N 449.956 4.051 30 40 IIEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N\c2ccccc2I)c1 409069860 YBZCKABWASBUIY-APSNUPSMSA-N 447.026 4.418 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 2399204 KJFZQIKTEWISME-UHFFFAOYSA-N 430.331 4.019 30 40 IIEB C=CCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCOC)c1C 3313319 RWXUWOYWAMFLFJ-UHFFFAOYSA-N 445.972 4.276 30 40 IIEB COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 8971893 TVGRNBLAAABWDN-FQEVSTJZSA-N 440.459 4.037 30 40 IIEB C=CCN(CC=C)C(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1 12760281 MXZMAYITPSAUCT-UHFFFAOYSA-N 429.542 4.392 30 40 IIEB C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 13995512 WOFFHNHEGNMCLE-AOMKIAJQSA-N 433.533 4.365 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(C)c1 24080939 NRAABGLUURWCSU-JOCHJYFZSA-N 440.515 4.063 30 40 IIEB N#Cc1ccc(N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)CC2)nc1 24714568 UAFPWIKDWBTALX-UHFFFAOYSA-N 443.473 4.427 30 40 IIEB CC(=O)N1CCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)CC1 33026965 SZIKOAHRIIRMDL-UHFFFAOYSA-N 442.475 4.207 30 40 IIEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 50861476 SSFOEHVVNJIIHI-NHDPSOOVSA-N 440.440 4.029 30 40 IIEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccccc1O)c1ccc([N+](=O)[O-])cc1 59959501 LNNIVMVKERMDRL-IOCYEQIYSA-N 430.464 4.068 30 40 IIEB C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 72311053 LCAMPDVOAOYIBZ-WNNBVUDTSA-N 429.611 4.258 30 40 IIEB CCOc1cc(N(C)C)ccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409291421 CKOYNTZGOPXAEM-UHFFFAOYSA-N 443.345 4.068 30 40 IIEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(OC)c(OC)c1 702485 KZSOLYLEDFKZJD-KRWDZBQOSA-N 441.553 4.100 30 40 IIEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc2c(cc1Br)OCO2)CCCC3 827783 GFTWSLRCYFMQQV-ODCIPOBUSA-N 446.326 4.019 30 40 IIEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O)c1ccc2c(c1)OCO2 2422903 NQONIJSETQXYGM-NKVSQWTQSA-N 431.356 4.159 30 40 IIEB Cc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CC(=O)c1ccccc1 3164250 LZUUIQKROIRUQC-UHFFFAOYSA-N 445.904 4.188 30 40 IIEB Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c(C)c1 3463494 GVALNAQBNDCNOD-XMMPIXPASA-N 434.565 4.149 30 40 IIEB COc1cc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)ccc1OCC#N 9587633 UILYMVGIZKUZRC-NTUHNPAUSA-N 443.507 4.234 30 40 IIEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1 17180237 IQPHBQNOMPYCRX-QFIPXVFZSA-N 438.524 4.040 30 40 IIEB biogenic C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3ccc(C)cc3)CC2)C1=O 19911674 YXFCJQLZWCZFRX-HAVVHWLPSA-N 449.576 4.376 30 40 IIEB Cc1ccc(-c2cc(-c3ccccc3)nc(SC[C@H](O)CN3CCOCC3)c2C#N)cc1 19943284 KYRVAPHVJGAJFC-JOCHJYFZSA-N 445.588 4.381 30 40 IIEB CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 20191962 SLXLNVAUHLCHDW-HSZRJFAPSA-N 436.552 4.396 30 40 IIEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3)o1)[C@@H]1C=C[C@@H]2C12CC2 100545066 CUNVENZMBSVNNL-WEIAHNFWSA-N 437.293 4.240 30 40 IIEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2 102868743 IZRDHMCUVYXHNO-JBCNATCCSA-N 433.485 4.141 30 40 IIEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1 102869064 TVCREGOBBRDEHG-HOGKFDNTSA-N 443.455 4.328 30 40 IIEB Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 218672133 ZTHQDXWOPIIDRS-XQBPLPMBSA-N 449.956 4.051 30 40 IIEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(OC)c3)S2)cc1 408775922 WVKICMSOKDAVIA-CNEDASOKSA-N 429.929 4.413 30 40 IIEB C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 408805655 BLRHHXOWWLVYTB-OQLLNIDSSA-N 447.274 4.233 30 40 IIEB CCOCCN1C(=O)/C(=C/c2cc(OC)c3c(c2)OCO3)S/C1=N/c1ccccc1 408930316 VHXJSGMWEONPPT-ZQRXGZGKSA-N 426.494 4.064 30 40 IIEB COCc1cc(C)nc(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1C#N 409412442 KKTXSULAXIBLAE-UHFFFAOYSA-N 441.296 4.354 30 40 IIEB N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC[C@H]2c2n[nH]c(-c3ccccc3)n2)n1 513100732 CHATZZORMKNSPL-IBGZPJMESA-N 442.458 4.037 30 40 IIEB COC(=O)COc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384331 FUKMBUMNNSDMTD-VULFUBBASA-N 447.878 4.151 30 40 IIEB Cc1ccc(S(=O)(=O)OC[C@H]2CC=CC[C@@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1716908 FWXAZVOMICLQBJ-RTBURBONSA-N 445.493 4.048 30 40 IIEB COc1cc2c3c(c1)[C@@](c1c(O)[nH]c4ccccc14)(C(C#N)C#N)C(=O)N3C(C)(C)C[C@H]2C 2236705 CRGRALFVQJHCPO-IYJVBRSBSA-N 440.503 4.464 30 40 IIEB COc1ccc(-n2cnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 2626289 LKXVYSWGRBPLOA-CYBMUJFWSA-N 439.566 4.065 30 40 IIEB CCCOc1ccc2ccccc2c1CN(C)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 9888817 KQIWSTHYSUDMBX-UHFFFAOYSA-N 431.536 4.397 30 40 IIEB N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(F)cc1)CCC2 10860954 ORKBTNCXKAQIGL-OBGWFSINSA-N 443.478 4.437 30 40 IIEB CCOC(=O)/C(=C\NNc1nc2ccccc2s1)C(=O)c1cc(F)c(F)c(F)c1F 13302816 HOVCRJNUCFTIEQ-NTMALXAHSA-N 439.390 4.099 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 15218844 YJRVYTFYWPFVFT-HJOGWXRNSA-N 438.480 4.002 30 40 IIEB O=C(O)c1ccc(-n2cccc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 33736522 YWDDIUOJACWEDM-WPWMEQJKSA-N 434.455 4.435 30 40 IIEB O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)/N=C(O)/C=C/c2cccc(Cl)c2)c1 78875996 IASFVRVOYKFONA-QPJJXVBHSA-N 445.678 4.369 30 40 IIEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1Cl 101188661 MZZOZDMTFQNNRR-UHFFFAOYSA-N 444.944 4.436 30 40 IIEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 101313428 FQWBYJNUMQTGMI-AYWGPLOBSA-N 444.462 4.407 30 40 IIEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 102887459 WERSWSXYSIDSAT-AYWGPLOBSA-N 443.503 4.277 30 40 IIEB CC/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccccc1C(F)(F)F 102960740 HFQIXTITVUDOOY-AMXKIFCESA-N 446.454 4.369 30 40 IIEB C=CCOc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 218309948 JXBNPBXPJYFDKX-UHFFFAOYSA-N 436.533 4.470 30 40 IIEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408940357 NVRLZENTHOVXPK-VIZOYTHASA-N 447.241 4.261 30 40 IIEB C=CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC 409119713 XRXUNCGPHHYPTQ-OAQYLSRUSA-N 435.476 4.326 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC#N)c1 1531309905 MTGJVAOBEKFEGA-ZVHZXABRSA-N 439.313 4.286 30 40 IIEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)o2)C3=O)cc(OC)c1OC 2103528 WRELSDCZXXMCRK-UNOMPAQXSA-N 436.416 4.449 30 40 IIEB biogenic C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccccc1F 2642595 OKZUPNXILBFWRX-UHFFFAOYSA-N 428.445 4.337 30 40 IIEB COc1ccc(/C=N/N2C(=O)c3ccccc3N[C@@]2(C)c2cccc([N+](=O)[O-])c2)cc1OC 3663787 CXGSSQLNYZTHGZ-LPHATQMZSA-N 446.463 4.387 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2[C@H]1CC=CCC1 9504734 FDBBSRGOFHTTJI-SIBVEZHUSA-N 449.595 4.145 30 40 IIEB CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CSC(C)(C)C2 20828953 WSFSSWKPZAXHMC-UHFFFAOYSA-N 438.597 4.419 30 40 IIEB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1SCc1ccc(C#N)cc1 24975567 WNYUFYWHEDQTGT-UHFFFAOYSA-N 440.528 4.359 30 40 IIEB CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cc(C)cc(C)c2)n(C)c1=O 97954838 WVSCHYIDZDMDJQ-UHFFFAOYSA-N 437.588 4.416 30 40 IIEB CCCCn1/c(=N\C(=O)c2ccccc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102472708 IAWCKKFSFSQCPV-HFTWOUSFSA-N 445.910 4.024 30 40 IIEB N#CCCN(c1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 104296774 NZSJSGUZJLJPCH-ULJHMMPZSA-N 434.477 4.454 30 40 IIEB COC(=O)[C@@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC3=O)C(C)(C)[C@H]4CC[C@]12C 118917155 LISLGICORSJAKO-UPRFKOSRSA-N 442.552 4.291 30 40 IIEB biogenic,in-vitro CN1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)c2C#N)C1 408580621 DFZRZKGBAYTBAP-UHFFFAOYSA-N 445.957 4.042 30 40 IIEB CC(C)COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 408600562 DJDWUXDBRUKJSU-KOEQRZSOSA-N 437.592 4.333 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OCC)C1=O 409052525 IHXQKFVIFLWBME-RGEXLXHISA-N 437.517 4.255 30 40 IIEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(OCC)c1OC 409203657 XAGDQSHHQYOEAS-QCUKBLKESA-N 433.526 4.200 30 40 IIEB CCOC(O)=C1C=CC(=NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)C=C1 409416060 LIBYMBSJOPJQEM-UHFFFAOYSA-N 438.505 4.025 30 40 IIEB CN(C[C@@H](CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1)C(=O)CC1CCCC1 601014563 WNKFFXGNKGOYEY-MRXNPFEDSA-N 436.401 4.482 30 40 IIEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1 9404133 XNJGAKGIVZFTDR-UHFFFAOYSA-N 427.551 4.220 30 40 IIEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1cccc(Cl)c1 9441350 OPNKBIMYEMHDBW-XFIKSZSMSA-N 443.956 4.479 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(I)o2)cc1 9934767 RXRKGHAGACQWEY-MKMNVTDBSA-N 436.003 4.001 30 40 IIEB Cc1c(CCC(=O)NCCc2c[nH]c3ccccc23)c(O)n2c(nc3ccccc32)c1C#N 13693335 GHTCUIOIVMFWST-UHFFFAOYSA-N 437.503 4.146 30 40 IIEB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1ccccc1 18009768 RAVWGTMMHGUMOM-LPCFMYKTSA-N 429.501 4.270 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F 20228950 IISPXDFUXPNRHL-JOCHJYFZSA-N 440.515 4.145 30 40 IIEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504352 JRIUPLSQKUHYQP-SBONIWPVSA-N 444.578 4.126 30 40 IIEB C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 100318659 IATGXSHXTKPYBT-RLYGRLLTSA-N 436.489 4.029 30 40 IIEB NC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 102660877 QGZOFHLGWFICIW-BYCOAOMCSA-N 429.501 4.359 30 40 IIEB COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102798625 CMTBFLNHAJZCBG-HVESIFNPSA-N 442.518 4.162 30 40 IIEB Cc1cc(N/N=C2\C(=O)N(C3CSC3)c3c(F)cc(F)cc32)ccc1Br 223748492 VSMDSOSUEZPXAR-KQWNVCNZSA-N 438.297 4.314 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(Oc3nc(Cl)ncc3F)c2)c([N+](=O)[O-])c1 409063512 MAFFRWHKRQKNLO-ODCIPOBUSA-N 432.755 4.324 30 40 IIEB COc1cc(N2CCOCC2)ccc1/C=N\c1ccc(I)c(C)c1 409234082 YUOKHNQVWJANJV-BKUYFWCQSA-N 436.293 4.195 30 40 IIEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1O 409412718 ZJJNMSIVWJKXFR-UHFFFAOYSA-N 445.888 4.129 30 40 IIEB C#CCCC1(CCC(=O)NCc2ccc(NC(=O)CCN(C)Cc3ccccc3)cc2)N=N1 1615612694 LOHVHFAWXMYESL-UHFFFAOYSA-N 445.567 4.119 30 40 IIEB Cc1ccc(S(=O)(=O)OC[C@@H]2CC=CC[C@@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1716909 FWXAZVOMICLQBJ-MOPGFXCFSA-N 445.493 4.048 30 40 IIEB CCn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1=O 3251788 SCGVTAZSAALBIZ-MRVPVSSYSA-N 443.794 4.109 30 40 IIEB aggregator CNC(=O)c1c(C)nc(SCC(=O)Nc2ccc(C)c(C)c2)c(C#N)c1-c1ccco1 3418733 BJEKULQWNGRBRN-UHFFFAOYSA-N 434.521 4.229 30 40 IIEB COc1cccc(C(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1 9253247 UEQREGRHFKKHJS-UHFFFAOYSA-N 442.523 4.024 30 40 IIEB biogenic COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(OC)c1OC 9560083 HFZHNEBLNBZQDO-BBRMVZONSA-N 441.911 4.370 30 40 IIEB C=CCn1c(SCC(=O)N(C)C2CCCCC2)nc2sc3c(c2c1=O)CCCC3 12565680 HMZCHGHFCNMBEI-UHFFFAOYSA-N 431.627 4.406 30 40 IIEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CC=C(c2ccc(F)cc2)CC1 12863319 MHXARIVPIJEABA-MOHLLJBMSA-N 425.544 4.442 30 40 IIEB biogenic C=CCN1CCN(C(=O)CC2CCCC2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O 19015468 HJMOMQNZLMRBTE-RUZDIDTESA-N 431.580 4.344 30 40 IIEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)c1 19137935 DFXDGDKMBYFCPJ-JOCHJYFZSA-N 430.460 4.190 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1 20133490 FKOMXNHPUBNAHI-QFIPXVFZSA-N 433.508 4.138 30 40 IIEB Cc1nc(Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)c(C#N)c(C)c1C 20668481 UNPKUPZPRNOAEA-UHFFFAOYSA-N 439.610 4.483 30 40 IIEB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cn(CCC#N)c4ccccc34)C2=O)cc1 57661304 PPWFCZKCEWVWDB-AREMUKBSSA-N 442.519 4.328 30 40 IIEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102374298 SXANMWUYHCPMFZ-ZHHPLPSFSA-N 445.519 4.182 30 40 IIEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(Br)c1OC 136195650 MJINJVXJPZXUFC-HWWZCSJCSA-N 425.329 4.341 30 40 IIEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cccc1OC 408533363 QKRGYIVKQLEJHK-PDGQHHTCSA-N 442.468 4.074 30 40 IIEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc(C)c1 409352994 FVLPFNWFNLSKOK-UHFFFAOYSA-N 429.476 4.270 30 40 IIEB COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 1026777 XXMZHMRAXAIYGG-VXNXHJTFSA-N 438.480 4.002 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2cc3ccccc3cc2c1=O 1514877 UWHUAGVZIMPQDE-UHFFFAOYSA-N 445.500 4.195 30 40 IIEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CCC)cc3)cc21 9171120 DLMGXWZVIPJRCS-UHFFFAOYSA-N 428.554 4.378 30 40 IIEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3F)ccc2O1 9243266 YDSQAXXPYYMIQC-CWTRNNRKSA-N 436.464 4.389 30 40 IIEB COc1ccc(-c2csc(C3=C(N)N(c4ccccc4Br)CC3=O)n2)cc1 9422643 XZAPPPPANBOBLD-UHFFFAOYSA-N 442.338 4.298 30 40 IIEB CCn1c([C@H](C#N)c2cnn(-c3ccccc3)c(=O)c2Br)nc2ccccc21 28114743 KSTWPYKGYCOIRX-OAHLLOKOSA-N 434.297 4.020 30 40 IIEB Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1C 44792148 BWQQNFRLWSEJHT-UHFFFAOYSA-N 433.533 4.204 30 40 IIEB C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 409228530 BFSURLHHNLXKKI-PXLXIMEGSA-N 430.504 4.227 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1 524730643 QRWXVGKZHPZJLW-VCYKRWNGSA-N 444.439 4.467 30 40 IIEB biogenic C=CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385083 SLQWERMJEIAIBX-PCLIKHOPSA-N 426.432 4.419 30 40 IIEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 9632830 YUKSSNHVJXDINN-HNNXBMFYSA-N 439.606 4.492 30 40 IIEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C2=O)cc1 11868879 JNKXQPOBUSXYSG-UUYOSTAYSA-N 430.412 4.317 30 40 IIEB biogenic N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 12375326 BRXXGBQKENCFRX-UHFFFAOYSA-N 443.528 4.434 30 40 IIEB C=CCSc1nnc(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)s1 12614865 GKRFIABSIFMNAF-HIHZZFLASA-N 434.631 4.112 30 40 IIEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3ccc4c(c3)OCO4)c2)c1 22900074 DSIMVYRJOHXYHV-UHFFFAOYSA-N 427.456 4.173 30 40 IIEB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SCC#N)c1 30058843 QZMKWXDUUCAANG-UHFFFAOYSA-N 437.546 4.380 30 40 IIEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl 33936466 QHGBBFNGJGFCPT-MGZSFGTLSA-N 449.906 4.045 30 40 IIEB Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)C)cc1 102402609 DHVJSNJOTQBYRI-HOGKFDNTSA-N 430.508 4.167 30 40 IIEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc(F)cc2)cc1 102587213 RBVVBEHSXZVPJU-MRJHHRETSA-N 431.419 4.459 30 40 IIEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccco1 170295437 OSUXCLANVREZSE-SFHVURJKSA-N 448.313 4.436 30 40 IIEB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c(C)c1 409130552 INRIJPPOXLFHML-XDHOZWIPSA-N 427.485 4.266 30 40 IIEB COc1ccc(/N=C/c2cc(Br)cc(Br)c2OCC(=O)O)cc1 409208687 DWBBNJYEDBPHPD-UFWORHAWSA-N 443.091 4.434 30 40 IIEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccccc1Cl 409355552 DJLMSRJRCDNGFR-UHFFFAOYSA-N 435.867 4.225 30 40 IIEB N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cccc([N+](=O)[O-])c2)n1 3354166 LFTFUWPSKJGKRR-UHFFFAOYSA-N 440.257 4.387 30 40 IIEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 8845813 XPEPMRVOQTWOIK-RBZFPXEDSA-N 448.500 4.258 30 40 IIEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9270447 PYSXFYUQJFHTBS-ZHHPLPSFSA-N 436.552 4.157 30 40 IIEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])nc2sc(C)c(C)c2c1=O 9438640 DFNQCHGASRNZQH-UHFFFAOYSA-N 444.538 4.208 30 40 IIEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc(Br)c1)c1ccco1 9763891 YSIBOFZKLGBRLE-QGZVFWFLSA-N 425.238 4.220 30 40 IIEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccc(OC)cc4)nn32)cc1OC 12948475 ZYOQTQKSTDREAO-HSZRJFAPSA-N 446.507 4.383 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1OC 14133442 RAQIOFPLYQQAHY-UHFFFAOYSA-N 438.553 4.399 30 40 IIEB COc1ccc(Br)cc1[C@@H]1[C@H](C(C)=O)N2c3ccccc3C=C[C@H]2C1(C#N)C#N 16039486 VUSNCTCZOOUHEM-BDTNDASRSA-N 448.320 4.448 30 40 IIEB N#CCc1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1 20063135 KZVLSFKAKWFBNT-UHFFFAOYSA-N 437.908 4.220 30 40 IIEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCCCC2)C1=O 20611529 WWEANTNJHMLRSY-UUYOSTAYSA-N 425.481 4.020 30 40 IIEB biogenic CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32635073 PQLMFCGOIKEQAY-FCBCFTQRSA-N 435.398 4.031 30 40 IIEB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc(C(C)=O)c(C)c1C#N 409385386 KJONLVYRTTZHBD-UHFFFAOYSA-N 439.566 4.064 30 40 IIEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(F)cc5)CC4)[C@H]3[C@@H]3O[C@@]132 4073672 WGYIDYTZAFWUIB-OOZCZYHYSA-N 425.544 4.440 30 40 IIEB biogenic COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1 6878910 IUZIFNFBTXZVHV-BWORXHKJSA-N 448.342 4.048 30 40 IIEB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(C#N)cc3)c2n1 8687286 SYAUQIDNWMQZJQ-UHFFFAOYSA-N 444.274 4.282 30 40 IIEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Cl)c2)s1 9013461 XMPWVCLFLGKPGP-CYBMUJFWSA-N 433.898 4.289 30 40 IIEB CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S1)c1ccccc1 9059183 AWLSWQUMPBZWOU-PJVCEZMGSA-N 438.553 4.206 30 40 IIEB CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 9846475 ISAJMECNKAYNCS-PJXFJRINSA-N 445.928 4.107 30 40 IIEB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13059366 RXOPAZWQRSKVHK-OYLFLEFRSA-N 447.535 4.260 30 40 IIEB Cc1c(C#N)c(NC(=O)CN[C@H](C)c2ccc3c(c2)CCCC3)n(C[C@H]2CCCO2)c1C 14165264 BHCKVAFRQICGSI-WZONZLPQSA-N 434.584 4.324 30 40 IIEB COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Br)c1O 16389468 FNLJPPPKXOGSKC-GORDUTHDSA-N 436.277 4.035 30 40 IIEB C[C@H]1CCc2c(sc(NC(=O)CN(Cc3cccs3)C[C@@H]3CCCO3)c2C#N)C1 17307879 RBMWWRGGIGRHGI-HOTGVXAUSA-N 429.611 4.426 30 40 IIEB COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 18197199 KDTYWGRLDHVTMP-JOCHJYFZSA-N 425.481 4.294 30 40 IIEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccs1 20219205 RJELLZZJFYKLHS-KRWDZBQOSA-N 433.599 4.132 30 40 IIEB N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)Nc1cccc(Cl)c1)OCO3 35311335 ZKALTHBZUZLOQX-UHFFFAOYSA-N 439.928 4.277 30 40 IIEB CN1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@H]2C1 253495654 MPFKWZDOHQBWFL-RBKCJFNHSA-N 441.531 4.418 30 40 IIEB CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccc(OC)cc3)N(CC)C1=O)OCO2 409249786 VPMABUDOKWXWCD-IGHZLFRKSA-N 426.494 4.447 30 40 IIEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccccc2Cl)c1 409405954 IZEVMHTYYBCEFY-PCNTZYQVSA-N 449.938 4.126 30 40 IIEB CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12 2253056 BVDOJWRALRNHHK-LQKURTRISA-N 443.555 4.035 30 40 IIEB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 3319506 FPPIEHIRUMNGLF-UHFFFAOYSA-N 426.472 4.330 30 40 IIEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 4092709 RDPICVSSYFDXPZ-QFIPXVFZSA-N 430.460 4.326 30 40 IIEB C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccc(C)c(C)c1)c1ccc(OC)c(OC)c1 9201476 RQBZTQVNCGCOND-UHFFFAOYSA-N 436.552 4.466 30 40 IIEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 9312186 XGCUODBJFDHEIA-IVZQSRNASA-N 430.460 4.085 30 40 IIEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3s2)n(C[C@@H]2CCCO2)c1C 13098061 SVQSWFLROLOFEL-HNNXBMFYSA-N 426.567 4.496 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C 17161208 REFPODWMXNKSCE-QFIPXVFZSA-N 432.451 4.316 30 40 IIEB C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 19015621 OBHVHFZVSUWLEX-RUZDIDTESA-N 439.559 4.007 30 40 IIEB O=C1N/C(=N/c2ccc(Cl)cc2)N/C1=C/c1ccccc1OCc1ccc(C(=O)O)cc1 19646593 YIRBTEHSFDCDQC-DEDYPNTBSA-N 447.878 4.365 30 40 IIEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1 102735424 YNSGBVVNGOBZJT-XTNNDJGYSA-N 426.472 4.027 30 40 IIEB CCOc1cccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)c1OCC(=O)O 409202357 QAKIMHHZQURLTR-WOJGMQOQSA-N 426.494 4.057 30 40 IIEB CCOC(=O)CN(N=C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 8873880 OZKGJMGUECJNPV-UHFFFAOYSA-N 436.533 4.001 30 40 IIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2c1ccccc1 9504725 VUPUAUXWNUPEOO-AREMUKBSSA-N 445.563 4.162 30 40 IIEB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 12730674 UTNSMQYAVCKAPJ-IBGZPJMESA-N 436.861 4.281 30 40 IIEB CN(C)CN1C(=O)/C(=N\c2sc3c(c2C#N)CCCC3)c2cc(Br)ccc21 19707295 CACOLWFMHGOGJE-NKFKGCMQSA-N 443.370 4.248 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C 24080650 ADHCSPCOERLYDU-QHCPKHFHSA-N 436.552 4.232 30 40 IIEB N#Cc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 38693423 KBTPVNPRJMZUPE-UHFFFAOYSA-N 435.480 4.091 30 40 IIEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 102596555 UBRRAIPZGQASDO-LFVOPCPISA-N 438.823 4.463 30 40 IIEB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1 222695136 XAPPVSOLMJUGDI-UHFFFAOYSA-N 449.532 4.188 30 40 IIEB COC(=O)COc1cc(Br)c(/C=C2\Sc3ccccc3C2=O)cc1OC 409312344 KORKIADTUWYQSH-IUXPMGMMSA-N 435.295 4.339 30 40 IIEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 9892566 UIYQYTIGEZGZER-OEAKJJBVSA-N 437.455 4.112 30 40 IIEB COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1ccccc1I 10002805 LLAVXKAZBSDHBM-IJAAGYKOSA-N 437.233 4.032 30 40 IIEB N#CCCN(C(=O)COC(=O)CCc1ncc(-c2ccccc2)o1)c1cccc(Cl)c1 28990443 AJGRIVYVXMHYBA-UHFFFAOYSA-N 437.883 4.418 30 40 IIEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102800874 NMFPJEMVLARMBX-MRJHHRETSA-N 448.406 4.369 30 40 IIEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 222317471 DQEWPBQEJQQZNT-IKAVSTGASA-N 442.515 4.051 30 40 IIEB O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CC[C@@H](C(F)(F)F)n2nccc21 2741252 DCYUXNHCVBQGHH-ZDUSSCGKSA-N 439.331 4.454 30 40 IIEB CCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 3190524 HKJWKWJZMPINAA-MSVKLTOBSA-N 437.495 4.225 30 40 IIEB biogenic CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(OC(C)C)cc1 9270647 CXXJNWNDOWNBII-MOBKVPTQSA-N 440.540 4.139 30 40 IIEB COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1 13568587 PKNBOZRIHOIBII-LAUBAEHRSA-N 435.520 4.495 30 40 IIEB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C#N 14152752 MUOGZWBLQIMJKD-UHFFFAOYSA-N 427.917 4.133 30 40 IIEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1Cl 20233804 AXKNQVFKAKIBET-IBGZPJMESA-N 449.334 4.142 30 40 IIEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 24080548 JHMGWDFHFCGNCH-QHCPKHFHSA-N 436.552 4.232 30 40 IIEB CC(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101302292 QZXKIOKGPGJCTE-SBONIWPVSA-N 434.627 4.382 30 40 IIEB C=CCN(C(=O)COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)c1nc(-c2ccccc2)cs1 103137805 KUFGJCUSXFLFGB-ROUUACIJSA-N 438.549 4.268 30 40 IIEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(C)cc1 408594129 SLHGPLKFJZDDED-AFUMVMLFSA-N 449.463 4.480 30 40 IIEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1[N+](=O)[O-] 409058549 YNEPJQCABOBMCI-ZIKOHYJISA-N 441.465 4.316 30 40 IIEB CC(C)n1nc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c2ccccc2c1=O 3278989 LYQGQVPUSLIECN-HYARGMPZSA-N 445.519 4.015 30 40 IIEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(C)c(C)c1 13388842 YKSSLJJKWBVOHZ-NVWMPKGRSA-N 439.537 4.209 30 40 IIEB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccsc2c1=O 67216359 YPLMCNOVXKBLPN-UHFFFAOYSA-N 448.529 4.058 30 40 IIEB C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O 72391047 XXTSJAJGSWJZNU-RUZDIDTESA-N 439.559 4.386 30 40 IIEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313465 RDDYVXIXELOEQD-HOGKFDNTSA-N 446.459 4.183 30 40 IIEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 102798894 BDSFHJYBTDXPDF-HVESIFNPSA-N 426.519 4.456 30 40 IIEB CCOCCN1C(=O)/C(=C/c2cn(CC(=O)O)c3ccccc23)S/C1=N/c1ccccc1 408928731 GGMKGDGHICTGSU-YCBMQGOFSA-N 449.532 4.366 30 40 IIEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(F)cc2)C1=O 409053982 PHLMWTHMDGDVTL-WJDWOHSUSA-N 431.872 4.341 30 40 IIEB C#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409278409 DWOBGLUVYUKGMD-UHFFFAOYSA-N 430.464 4.247 30 40 IIEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc2c(c1)OCCO2 1531177937 PGDIURCFXADNAK-FMCGGJTJSA-N 442.313 4.110 30 40 IIEB N#Cc1c(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cn2ccccc12 14852209 JFWUCJKRNXJUFX-UHFFFAOYSA-N 449.463 4.108 30 40 IIEB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1 16033623 LSGZBRFLYHCHTI-UBFVSLLYSA-N 447.498 4.224 30 40 IIEB COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3Cl)S2)cc1OC 18209288 LUBDRLIYPQFDCJ-YJCKXXIQSA-N 438.336 4.175 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)c1 20234331 JKRTYXNFWQIRMP-OAQYLSRUSA-N 440.565 4.233 30 40 IIEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)C12CC3CC(CC(C3)C1)C2 21351915 CZEHSQPXXYUPTN-UHFFFAOYSA-N 429.586 4.092 30 40 IIEB O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 100439947 WQPWZAHAWXTLGF-LFVOPCPISA-N 435.277 4.470 30 40 IIEB CCCCCn1/c(=N\C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101170538 OZVWCULRBDXUIB-FAJYDZGRSA-N 439.519 4.069 30 40 IIEB CC(C)(C)c1ccc(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1 101287556 BXWWOKYIKNEEHJ-NKFKGCMQSA-N 443.546 4.060 30 40 IIEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Br)c(O)c([N+](=O)[O-])c1 408963284 YSVVCFJQIGFLGG-NTUHNPAUSA-N 438.234 4.094 30 40 IIEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 6234519 ZHYIFGKGRNYRSO-VQIMIIECSA-N 428.602 4.447 30 40 IIEB C=CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(N(C)C)cc1 9524329 CJSXMFIRBJITNA-SFHVURJKSA-N 436.581 4.315 30 40 IIEB Cc1c(C#N)c(NC(=O)COC(=O)c2cc(-c3ccccc3)[nH]n2)n(-c2ccccc2)c1C 14801719 XGAGDJYXIKISKA-UHFFFAOYSA-N 439.475 4.151 30 40 IIEB O=C(C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)c1ccc2c(c1)CCCC2 16739674 LLTWBJBGMOQHLX-FINLKQIMSA-N 425.941 4.413 30 40 IIEB Cc1cc(C)nc(N/C(=N/C(=O)c2cccs2)NCCc2c[nH]c3ccc(F)cc23)n1 18063822 KACCGGHJDGVLKT-UHFFFAOYSA-N 436.516 4.216 30 40 IIEB C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccc(F)c2)C1 19014213 MQJYEAZOTFRNFO-MHZLTWQESA-N 427.523 4.072 30 40 IIEB CCCN1C/C(=C/c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1 19117640 TUTNWNLXFZPBGL-TVGQLCNQSA-N 437.536 4.483 30 40 IIEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(CC)CC)c1 20230724 WSKAHVNYVUUKOZ-HSZRJFAPSA-N 434.536 4.172 30 40 IIEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1Cl 27528481 UHNLIJCMONTDRX-ZQFKLAOWSA-N 427.887 4.398 30 40 IIEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(CC)cc2)c1=O 28538759 ARHFFENBQUWSQW-UHFFFAOYSA-N 438.553 4.440 30 40 IIEB N#C[C@@H](c1nc2ccccc2nc1NCc1cccs1)S(=O)(=O)c1ccc(F)cc1 32765202 PPLDMXLLKPFVHX-IBGZPJMESA-N 438.509 4.481 30 40 IIEB CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)cc2)n(C)c1=O 97954547 BNPCNBDOKLSKQU-LJQANCHMSA-N 437.588 4.353 30 40 IIEB CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OCC 101357899 IIKGGTNOZYXPLC-UHFFFAOYSA-N 429.476 4.255 30 40 IIEB CC(=O)[C@@H](C(=O)Nc1ccccc1)[C@H](c1ccccc1)[C@H]1C(=O)ON=C1c1ccccc1 101403579 VIVNKSWALYPTLZ-XPWALMASSA-N 426.472 4.191 30 40 IIEB C=CCN(c1ccccc1OCC)S(=O)(=O)c1ccc(OC)c(Br)c1 224877810 ZQZUBFPXFTXXDZ-UHFFFAOYSA-N 426.332 4.238 30 40 IIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc1 408750631 POVVFDFJAINROP-DJKKODMXSA-N 432.190 4.367 30 40 IIEB CCOC(=O)c1cccc(/N=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)c1 408846778 RWBXCKGNGZICOT-MXAYSNPKSA-N 434.448 4.418 30 40 IIEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1c(C)cccc1C 408913371 TVGNQXALXWDKNS-CDYFAGBUSA-N 440.521 4.399 30 40 IIEB Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(O)c(I)c2)S1 408962402 IDBGNXDWOPJTLB-DHDCSXOGSA-N 436.274 4.197 30 40 IIEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1 409303093 GSBXTBYBRKVTHY-UHFFFAOYSA-N 425.330 4.340 30 40 IIEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(OC)c1 1531275198 DYILCYXAGZRVRA-YDZHTSKRSA-N 444.329 4.401 30 40 IIEB CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O 2479259 JCPKBYBEOUXWQZ-UHFFFAOYSA-N 446.528 4.001 30 40 IIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)O)ccc1Br 3228207 XDUNTMWKTHLEII-UHFFFAOYSA-N 430.707 4.182 30 40 IIEB CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2/C(S)=N/CCOC)cc1 8684445 IDBYVOZBMKPGIX-NRFANRHFSA-N 444.597 4.177 30 40 IIEB C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 8753666 MYNFMQDXAUVQNG-LLVKDONJSA-N 444.973 4.247 30 40 IIEB CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(C#N)c2)c2c[nH]c3ccccc23)cc1 9244382 KFJZYRMHJMUJGL-QHCPKHFHSA-N 444.560 4.216 30 40 IIEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccc(Cl)cc2)c1=O 9440716 KLYIEMPHAWPYRP-UHFFFAOYSA-N 443.684 4.121 30 40 IIEB C=CCn1c(SCc2cc3c(cc2Br)OCO3)nnc1-c1ccncc1 9494514 GPOOIJCQKCQNSP-UHFFFAOYSA-N 431.315 4.310 30 40 IIEB C=CCN(C(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)c1nc(-c2ccccc2)cs1 13075970 KUFGJCUSXFLFGB-DFNIBXOVSA-N 438.549 4.268 30 40 IIEB N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)CCCC1 13114360 UALDDTBFDQOAKX-UHFFFAOYSA-N 449.555 4.372 30 40 IIEB CCOc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1 18198442 WCGVWUSCSVQCBL-OSPHWJPCSA-N 446.507 4.110 30 40 IIEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(C)c2)cc1 20234920 XFYTYICRKHCYMR-UHFFFAOYSA-N 433.533 4.204 30 40 IIEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCC(C)CC3)C2=O)c(OC)c1OC 20610644 MTFUWGHLTIXFFK-BKUYFWCQSA-N 439.508 4.266 30 40 IIEB biogenic CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-] 24672080 ZGTXLVOCJPYKRH-OAQYLSRUSA-N 431.533 4.172 30 40 IIEB COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N\c2cccc(C(F)(F)F)c2)S1 100294588 NFRBCGMNNCSQIX-UAFKWENTSA-N 437.443 4.304 30 40 IIEB C=CCOc1cccc(/C=C2\C(=O)N(CCc3ccc(OC)cc3)C(C)=C2C(=O)OC)c1 408894416 QLAIMUJBTIDZOU-QJOMJCCJSA-N 433.504 4.175 30 40 IIEB COCCN1C(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 408933162 HYXDTEWULQEHMM-DPBNUBQISA-N 427.482 4.162 30 40 IIEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc(Cl)c1 409092768 WMDWWJLBXSXZRX-HAVCNIAVSA-N 432.907 4.306 30 40 IIEB