smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4cccc(F)c4)CC(=O)N3[C@H]2CO)cc1 95665024 AVHMIGABOPQXAA-AOHZBQACSA-N 420.484 2.789 30 1 HFEF Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO 95898242 WYRXOKNMJBDANC-FUPPJEDESA-N 406.507 2.798 30 1 HFEF COc1ccc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@@]12C=CC(=O)[C@H]3ON2c1ccccc1 195375634 VKBCMUQRUIZQEG-UQAQOTMJSA-N 404.466 2.597 30 1 HFEF COc1ccc2c(c1)CC[C@H](OS(=O)(=O)C[C@]13CC[C@@H](CC1=O)C3(C)C)C2=O 195498560 AAOLLBKWRGWTEW-XXHMAFKTSA-N 406.500 2.935 30 1 HFEF C[C@](CCc1ccc(OCCCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 261136641 MEGNEKOGULAEEY-NRFANRHFSA-N 405.516 2.940 30 1 HFEF C[C@@H]1CCCC=CC=C[C@H](O)C[C@H](O)C[C@@H]2O[C@@H]2C=C[C@@H](O)CC=CC=CC(=O)O1 2356442335 YMTVOMWYIOREGF-AERYXGCMSA-N 418.530 2.903 30 1 HFEF CC=C[C@@H]1CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](OC(=O)c1c(C)cc(OC)cc1O)C2 2356599864 PFQLJDQIFFXTFX-GHNFSYLKSA-N 402.443 2.620 30 1 HFEF COc1ccc(S(=O)(=O)OCCSc2ccc([N+](=O)[O-])c3nonc23)cc1 3467169 XYAIMELRJWBNHR-UHFFFAOYSA-N 411.417 2.637 30 1 HFEF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@H](C=O)Cc1ccccc1 13493513 KJQGKLXPJNUSSM-HKUYNNGSSA-N 422.934 2.569 30 1 HFEF C=C[C@H](O)C#CC#CC=C[C@H](OC)[C@@H](OCCCCC(=O)OC)[C@H](O)CCCCC 2356742006 LCCGCXCFZHBCJT-KHUIQGCPSA-N 420.546 2.781 30 1 HFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@H]1SC(=NCC1CCCCC1)N2CC1CCCCC1 2356815902 CWSJROVHZUXXCX-DEPCRRQNSA-N 423.623 2.516 30 1 HFEF O=C1C2=C(C(=O)c3ncccc31)[C@]1(CS2)NC(=O)N(c2ccc(Cl)cc2)C1=O 45498243 VMHZPMBRTFQLHS-IBGZPJMESA-N 411.826 2.610 30 1 HFEF CC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 169302421 DGSSWMAPNJWTNJ-APRQOCPKSA-N 406.494 2.716 30 1 HFEF CN1C(=O)Cc2ccc(-c3csc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c3)cc21 169708971 PAWBJUGGKOQWEL-PBWVOLNLSA-N 420.538 2.625 30 1 HFEF CC(=O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O 257452901 JEVOHZHOHSNOGF-OZQBJUHNSA-N 404.547 2.806 30 1 HFEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCNCC2)nc1 587887647 WROOSDOTHKOFPG-UHFFFAOYSA-N 403.313 2.508 30 1 HFEF C=C1OC(=O)C2=C1O[C@H]1C[C@](C)(C[C@H](OC(=O)c3ccc4ccccc4c3)[C@@H]1O)C2=O 1772632955 VPBKAQBVHPNHGF-MDWCYVBFSA-N 420.417 2.819 30 1 HFEF Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)no1 219493583 CFXNCEYSRVSCQO-FQEVSTJZSA-N 413.430 2.539 30 1 HFEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC(=O)[C@H](C)[C@@]2(C)CC/C(C)=C\C(=O)OC[C@H](O)CO 238769907 HRDQGZUVLLDBIW-GAZGXKHISA-N 406.519 2.766 30 1 HFEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(Cl)(Cl)Cl 10450337 NHLAYSQOUZICRA-ZETCQYMHSA-N 410.106 2.693 30 1 HFEF Cc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 29127390 DOXOLOXDHNMGLW-PZJWPPBQSA-N 407.470 2.707 30 1 HFEF C=C(C)[C@H](O)Cc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O 49089880 NMJKLLUCHZDXRI-QGZVFWFLSA-N 411.410 2.950 30 1 HFEF biogenic C=C1CC[C@H]2[C@](C(=O)OC)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC1=CC(=O)O[C@H]1O 2356678599 MLLYMFBPFZAAMB-SCLAEEFJSA-N 406.475 2.673 30 1 HFEF C[C@H](CO)C1=C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 2356818801 DWQITYXXLSIYTI-NZTHMOPCSA-N 418.574 2.766 30 1 HFEF CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)NCc3ccc4ccccc4c3)[C@H]12 29064143 DVVQCOXTQJZEGG-FSMWNMCKSA-N 412.445 2.775 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12 101639506 OEDXUXSUBLVBSY-RVDMKVDESA-N 404.459 2.553 30 1 HFEF biogenic O=C1C[C@@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1 102175577 AVWOMTCPVFUVKL-CYBMUJFWSA-N 424.272 2.687 30 1 HFEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H](C(=C)C)[C@H]2OC(=O)/C(=C\[C@H]1O)[C@@H]2N(C)C 238774972 DOCIQYRCMKIGGP-HMNQYEDISA-N 415.486 2.617 30 1 HFEF C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C 238783409 ZLWAKVSCBOOWRI-YFCBEHLESA-N 416.470 2.551 30 1 HFEF COc1ccc2ncc(S(=O)(=O)c3ccc(C#N)cc3)c(N3CCOCC3)c2c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c1cccc(C(=O)N(C)C)c1)c1ccc(C)o1 2356758990 XPGJEDCQYFESFZ-ADKRDUOOSA-N 413.503 2.998 30 1 HFEF COc1ccc(C(=O)N/C(=N/C(=O)c2ccccc2)Nc2ccc(C(N)=O)cc2)cc1 27100418 RFDKTCJQBNAFKA-UHFFFAOYSA-N 416.437 2.832 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 169365577 XBYFQUZGOAYUQG-IDJURZGRSA-N 404.459 2.792 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)[C@H](OC(C)=O)C[C@H](C)[C@H](OC(=O)/C(C)=C\C)C[C@@H]12 238789679 HYXWBDOQECVHRI-WTTMHOLFSA-N 406.475 2.631 30 1 HFEF CCOC(=O)C(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428269 JESJEZVWELFKNK-HXOBKFHXSA-N 405.406 2.732 30 1 HFEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1cc(CO[C@@H]2CCCCO2)nn1 40380667 GGXNMMRPIYNPFN-IERDGZPVSA-N 409.442 2.848 30 1 HFEF O=C(O)C(=O)/C=C(\O)c1cc(I)cn1Cc1ccc(F)cc1 101058976 DZSGXZRWXTWXAZ-MLPAPPSSSA-N 415.158 2.833 30 1 HFEF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CCC#N)n3)C2)cc1 261091013 DMGWMYXXHSXHLI-OXJNMPFZSA-N 408.506 2.681 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C([C@H](C)C(=O)OC)=C[C@]2(C)[C@@H]1C(=O)OC 2356600912 DDHBCBRLTQJJBD-YNVCEKOOSA-N 406.475 2.778 30 1 HFEF COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2 40918567 BLMAEUFVWGPBQK-FCDQGJHFSA-N 414.506 2.712 30 1 HFEF N#CN/C(=N\Cc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCOCC1 96170268 LBGHMLNMXYBIBJ-UHFFFAOYSA-N 421.888 2.903 30 1 HFEF C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 299806538 XBYFQUZGOAYUQG-QQTXCOBCSA-N 404.459 2.792 30 1 HFEF C#CCN1C(=O)[C@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962692270 DTEGVBDKYQWLOR-JXFKEZNVSA-N 418.346 2.667 30 1 HFEF C=CC[C@@]12C[C@H](OC)[C@H](O)[C@@](OC)(C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356614944 OXGDSGZTOVAIER-CGLBFQPZSA-N 420.502 2.742 30 1 HFEF N#CCNC(=O)c1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 48999044 DKSMHPPLVBSAQL-UHFFFAOYSA-N 414.469 2.977 30 1 HFEF N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1 96283313 JGCCAYOIBQEXKQ-SFTDATJTSA-N 418.476 2.517 30 1 HFEF O=C(O)C1=C[C@@H](C2CC2)C2=C(C[C@H](F)C3=NN=C(c4ccc([N+](=O)[O-])cc4)CN32)C1=O 1857611039 QBZLINORMXULDL-BBRMVZONSA-N 424.388 2.629 30 1 HFEF C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(CCCO)c3)(C1(C)C)[C@]2(O)OC 2356362811 FFRCUCSQSDPYGA-NAMDQGSHSA-N 402.531 2.659 30 1 HFEF C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(C2CCCCC2)C1=O 28651634 QMSNAMUILBYSGY-OWDNEMIHSA-N 401.448 2.904 30 1 HFEF Cn1ccnc1C(=O)NC1CCN([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1 72102291 KQYBJQMCVJMFSR-NRFANRHFSA-N 400.486 2.671 30 1 HFEF C=CCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 82209178 NIMHMDABNIMMCD-SFHVURJKSA-N 418.453 2.521 30 1 HFEF CC[C@H](C(=O)O)N1Cc2sc(C#Cc3ccc(N(C)C)cc3)cc2S1(=O)=O 95603143 IBACCBWOEGUMMV-MRXNPFEDSA-N 404.513 2.581 30 1 HFEF CC1(C)CC(=O)C2=C(C1)Nc1nc3[nH]ncn3c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 102808552 IRRSXRBTGWXCBB-CQSZACIVSA-N 406.402 2.526 30 1 HFEF N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(C5=CCOCC5)cc4s3)o2)CC1 169702910 NWBCIHPRDVLWLS-UHFFFAOYSA-N 421.482 2.789 30 1 HFEF CC1=CC(=O)C[C@@H]2[C@]1(C)C[C@H](O)[C@H](C)[C@@]2(C)CC/C(C)=C\C(=O)OC[C@H](O)CO 238770864 AKTQNJBAMDEZGX-VYOYXXMXSA-N 408.535 2.558 30 1 HFEF COC(=O)c1ccc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2n1 587890393 FADGGLWOSMNJAF-UHFFFAOYSA-N 417.252 2.533 30 1 HFEF NC(=O)c1ccnc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)c1 28701818 NDJHOPDFZZMAGZ-OAHLLOKOSA-N 401.467 2.960 30 1 HFEF C/C(=N\OCC1CCNCC1)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 96170332 IYDJLLFRPDINJR-RWPZCVJISA-N 416.489 2.558 30 1 HFEF N#Cc1ncc(F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1 168737251 ITZARASZHXVWKQ-JTQLQIEISA-N 400.357 2.559 30 1 HFEF N#Cc1cccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2csnn2)CC3)c1 4238024 NKOWYIQZQVWWKU-UHFFFAOYSA-N 410.503 2.960 30 1 HFEF C[C@@H](NC(=O)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 6918101 INOLKJOONOEYCD-BVGQSLNGSA-N 415.540 2.667 30 1 HFEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(COC(=O)/C(=C/C)COC(C)=O)=C/[C@@H](O)[C@H]12 238731662 NWETXFVBSWJDAQ-FDABUNDHSA-N 404.459 2.554 30 1 HFEF Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)NC1CC1 587885609 QFDLDVXOFBMGPT-UHFFFAOYSA-N 404.297 2.935 30 1 HFEF CO[C@]12C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]3(O)[C@@H]3CCC4=CC(=O)CC[C@]4(CO1)[C@H]32 2356333253 PGKJNAXCLTZKDU-XGPVORKPSA-N 414.498 2.696 30 1 HFEF CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1C1CC1 96921705 QDTAMOQNSBQTOV-UHFFFAOYSA-N 403.446 2.991 30 1 HFEF CN(C)/C=N\C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)/N=C\N(C)C 102147150 QYWXMBFQEPTRMI-ZYKYIJARSA-N 402.498 2.743 30 1 HFEF COC(=O)c1nc(Cl)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889800 YOAJMPZZRRAHLQ-UHFFFAOYSA-N 412.660 2.934 30 1 HFEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C[C@H](C)OC)=C(O)C3=C[C@@H](O)[C@@H]21 2356730833 JRQDGKLGVLDGCG-HPIWXXPSSA-N 406.475 2.905 30 1 HFEF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)CS 13493210 UUHKNWNUPJSOSK-NQHOJNORSA-N 402.472 2.799 30 1 HFEF CC(C)C[C@H](C(N)=O)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 95554685 MGDNMBHNFSWMSM-LJQANCHMSA-N 403.479 2.788 30 1 HFEF CN(C)/C=N\C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)/N=C/N(C)C 169352185 QYWXMBFQEPTRMI-HGYCABPESA-N 402.498 2.743 30 1 HFEF 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30 1 HFEF CCn1c(N=CN(C)C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(O)nc1=O 587517602 QRNUITFRCSZSEV-KRWDZBQOSA-N 410.474 2.776 30 1 HFEF Cc1cnc(Nc2cnn(C)c2)nc1NC1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1772596259 OOPSYJSKVYWGLH-IRXDYDNUSA-N 415.505 2.856 30 1 HFEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](C)CCC[C@@](C)(O)[C@@H]3CC[C@](C)(OC)[C@@H](C[C@H]12)O3 2356497923 DEXXVTMZAWARQF-UZUKBGKLSA-N 424.534 2.930 30 1 HFEF CN1CCN(Cc2ccccc2C(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)CC1 45317444 RKIMZPDOXPQYIT-DCIPZJNNSA-N 405.498 2.849 30 1 HFEF CN(C)C(=O)c1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1 95864476 QALUMFZYZUROOX-FSSWDIPSSA-N 403.482 2.644 30 1 HFEF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CC4)[C@H]3C#N)cc2)cc1 95897447 BYRAUYRNNUGPGD-BDTNDASRSA-N 403.482 2.644 30 1 HFEF CNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896578 LONGHWXPYFEMIY-UHFFFAOYSA-N 411.310 2.612 30 1 HFEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C[C@H](C)OC)=C(O)C3=C[C@H](O)[C@H]21 2356730836 JRQDGKLGVLDGCG-SOZPXHGBSA-N 406.475 2.905 30 1 HFEF N#Cc1cnc(NC(=O)Nc2cc(Br)ccc2N2CCC[C@H](O)C2)cn1 42924001 BBKALDDXSCLMBB-ZDUSSCGKSA-N 417.267 2.716 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CNCCN2)cc1 587883737 VKXPEYSZHQQEBT-FQEVSTJZSA-N 402.325 2.938 30 1 HFEF C[C@@H](O)CNC1=C(Cl)C(=O)c2ccccc2[C@]12c1nc(Cl)cc3c1CCN2C3 963467991 IBLQBRAAMVJTND-FIKIJFGZSA-N 416.308 2.967 30 1 HFEF C[C@]1(C(=O)NCc2ccc(Cl)cc2)CCC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 1772628374 FKQNFVYRPKPAPB-PGNNWUFWSA-N 404.810 2.873 30 1 HFEF Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(N)=O)cc1 26494569 WUYBWDYTDUSLCR-RTBURBONSA-N 402.585 2.987 30 1 HFEF COC(=C\C(C)=C\[C@@H]1CCC[C@]2(OC)O[C@@H]3C(=CC(=O)[C@@H]4O[C@@H]43)[C@@H]12)/C=C/C(=O)O 59046574 RQKNJGYAIPVGDR-PSBBDQSUSA-N 402.443 2.538 30 1 HFEF Cn1cc(C(=O)NC2CCN([C@H](c3ccc(C#N)cc3)c3cccnc3)CC2)cn1 72102382 WJKJXSZBTMHPGC-JOCHJYFZSA-N 400.486 2.671 30 1 HFEF N#Cc1ccc(Nc2nn([C@H]3CC[C@H](NCC(F)F)C[C@@H]3C#N)cc2C(N)=O)cc1 205000826 YRAXWSZFCTZQGX-KMFMINBZSA-N 413.432 2.685 30 1 HFEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]nnc2c1 587889472 WZJXISLYPWLEEP-UHFFFAOYSA-N 417.252 2.762 30 1 HFEF C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C)nc(C)n3)CC2)c2cc[nH]c2c1=O 1772655437 ZUJUYVUIMNYPGC-UHFFFAOYSA-N 420.517 2.663 30 1 HFEF COC(=O)[C@H]1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1 253637117 DFAIXITYTZBSLF-OUFAVVDRSA-N 416.481 2.874 30 1 HFEF CC(=O)NCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(C#N)cc2)n1 82158616 IFVWSAQWTNIAQF-UHFFFAOYSA-N 420.517 2.968 30 1 HFEF C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)COCC1(F)F 113655245 GGQMMJIBNMOCPI-SFHVURJKSA-N 403.364 2.583 30 1 HFEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1 1857551760 SXAHEDLFNDVVMN-WORATJAXSA-N 406.826 2.742 30 1 HFEF C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@@H](C)C(=O)[C@]12C 1857644104 OJCUHOMXXINHDN-ZKRXJUSPSA-N 416.514 2.661 30 1 HFEF CCCCCCCCc1ccc(C(=O)COC2=C(O)C(=O)O[C@H]2[C@H](O)CO)cc1 44117614 UPZBTQIEPFCMNA-XLIONFOSSA-N 406.475 2.837 30 1 HFEF COc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)C2CCOCC2)[C@@H]1CO 95872077 GJJVQTDIKNVZEG-XPNTWCBSSA-N 406.482 2.968 30 1 HFEF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@H]3CO)cc2)cc1 95897449 BYRAUYRNNUGPGD-BHIFYINESA-N 403.482 2.644 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCOCC2)nc1 587887614 UXRNDSYQYJXPKZ-UHFFFAOYSA-N 404.297 2.935 30 1 HFEF COc1cc(=O)oc([C@](C)(O)C=C(C)[C@H](O)C(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@H]23)c1C 2356794263 LCCPPRXJAQXPDH-MWYWXRLISA-N 420.502 2.753 30 1 HFEF CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1C 37865638 MFDQWWHEGYOUDB-ZDUSSCGKSA-N 408.414 2.718 30 1 HFEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cccc(F)c1-n1nccn1 96167282 GCPJITKYQCWZPV-GDBMZVCRSA-N 406.421 2.745 30 1 HFEF C[C@](CCc1ccc(OCc2cc(F)ccc2C#N)cc1)(C(=O)NO)S(C)(=O)=O 169686537 UYOFNCMGJYGMDA-FQEVSTJZSA-N 420.462 2.518 30 1 HFEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCC(=O)O 587880891 GATSGCDSBLUMAZ-UHFFFAOYSA-N 420.248 2.980 30 1 HFEF N[C@@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884651 PDTUGOYJSWZFAO-SFHVURJKSA-N 405.281 2.658 30 1 HFEF C#C[C@H](CC(=O)O)NC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1 1857564489 KVEDLFCMPYPWSC-CYBMUJFWSA-N 407.348 2.558 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(=O)C=CC)[C@H](OCC(C)C)[C@H]12 2356479164 FVZQJKUTRPVIRV-PBKZQXMFSA-N 420.502 2.529 30 1 HFEF CON=CC=CC(=O)NC=CC[C@@H]1C[C@H]2O[C@H]2C=CC=Cc2cccc(O)c2C(=O)O1 2356705695 AHOWOFTYCJCPEK-YZGWKJHDSA-N 424.453 2.867 30 1 HFEF N=C(N)c1ccc(/C=C2/CC(C(=O)O)C/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1 1547194 NWPZUULDPCZPBE-XFQWXJFMSA-N 402.454 2.785 30 1 HFEF C[C@@](CCc1cc(-c2cccc(Cl)c2Cl)on1)(C(=O)NO)S(C)(=O)=O 95554026 CVXUCGSXHDPRDD-OAHLLOKOSA-N 407.275 2.890 30 1 HFEF CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)NCc3cccc4ccccc34)[C@H]12 169364455 YYBFIBDYRICYTJ-RNSOBYFTSA-N 412.445 2.775 30 1 HFEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1CCF 587892574 UEVGFZLQNFDKDR-UHFFFAOYSA-N 412.248 2.656 30 1 HFEF C[C@H](O)C=C[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3C[C@@H](O)[C@@]21C 2356433188 AFQNOXKKFXOCEO-VKUVZNEYSA-N 416.558 2.684 30 1 HFEF CO[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@@H]4[C@H](C)C=CC(=O)[C@]4(C)[C@H]([C@H]1OC(C)=O)[C@]23C 2356483499 LVGWBBMBSFFGPE-QYDVLFGLSA-N 404.503 2.938 30 1 HFEF C=C(C)[C@@H](NC1=N[S@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1)c1ccc(C)o1 2356758991 XPGJEDCQYFESFZ-CQGGRAHPSA-N 413.503 2.998 30 1 HFEF CC(=O)O[C@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)NCc3cccc4ccccc34)[C@H]12 29062655 YYBFIBDYRICYTJ-JONONNBTSA-N 412.445 2.775 30 1 HFEF Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)no1 215739694 CFXNCEYSRVSCQO-HXUWFJFHSA-N 413.430 2.539 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12 238740247 ZEOMKAKQYBAFHV-UHTJMWPYSA-N 404.459 2.551 30 1 HFEF N#Cc1cnn(-c2ncccn2)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890260 XTTNJMQJEPBNHF-UHFFFAOYSA-N 411.252 2.551 30 1 HFEF COc1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 103217972 DLANMVXGGVBNKB-UHFFFAOYSA-O 407.406 2.782 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12 238765570 ZEOMKAKQYBAFHV-CQSBXKAHSA-N 404.459 2.551 30 1 HFEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12C=CC(=O)c1cccnc12 963138858 IJKGODVQUIOUAD-ZUOKHONESA-N 413.455 2.781 30 1 HFEF COc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(C)cc4cc3C#N)CC2)cc1 13512611 QIWICSQKMCMGIS-UHFFFAOYSA-N 422.510 2.934 30 1 HFEF CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 15957664 ZWEFPCOQVDIOJD-OXTWPYDYSA-N 418.530 2.598 30 1 HFEF Cc1cn2c(/C=N/NC3=NCCN3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1 29133393 OQCTWKSESIURSU-IFRROFPPSA-N 403.855 2.816 30 1 HFEF C[C@@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12 101445115 IDBFQWPIXHNQQC-RMHZUWNSSA-N 422.222 2.610 30 1 HFEF Nc1ncn(Cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n1 587882288 SMTYDAWDXIBVDE-UHFFFAOYSA-N 414.296 2.926 30 1 HFEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2OC(=O)C(=C[C@@H]1O)[C@@H]2OC 606574989 ZFJUGSLDZRJEKA-PPWUQONPSA-N 402.443 2.702 30 1 HFEF biogenic C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC3(O)CCCCC3)cc2)c1C 1857579668 JIZWNPYGQXXBQI-WPWMEQJKSA-N 404.518 2.500 30 1 HFEF CCCCNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc(C)cc(C)c1 1857652600 CGRWGMXMABPCAA-UHFFFAOYSA-N 411.502 2.981 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C)[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@H](OC(C)=O)[C@H]12 2356674744 SKVXYTUXNONRMO-VZYNQISMSA-N 420.502 2.711 30 1 HFEF CCNC(=O)c1c(NC(=O)C2=C/C(=C3/C=C(C)C=CC3=O)NN2)sc2c1CCCC2 100537866 KKNRGUJDOSOCKT-CCEZHUSRSA-N 424.526 2.646 30 3 HFEF COc1ccc(C(=O)N[C@@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)NCC#N)cc1 82067890 DYXREISRXWPCIP-INIZCTEOSA-N 422.268 2.688 30 1 HFEF O=C(/C=C/c1ccc2c(c1)N[C@H](CCc1ccccc1)N2CCN1CCOCC1)NO 169684665 FGZORIKWFVMNIJ-HDFUYHJRSA-N 422.529 2.728 30 1 HFEF CC(C)C(=O)O[C@H]1[C@@H]2C=C[C@H]3C[C@H](O)C[C@@H]4CC(=O)/C(=C/[C@H]3[C@@H]2C[C@H]1C)C(=O)O4 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CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@H]23)cc1 95873205 RUEQMWBYCIOYOY-UBFVSLLYSA-N 423.601 2.541 30 1 HFEF COc1cccc2c1O[C@@H]1C=C(OC[C@@]3(C)CO3)C=C(OC[C@@]3(C)CO3)[C@H]1C2=O 195186324 WWHGMIKCBTWRIH-UBBRYJJRSA-N 400.427 2.648 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)CC(C)C)[C@@H]12 523041370 AKZMBISSIWLBIT-PRVJUXGUSA-N 406.475 2.871 30 1 HFEF biogenic CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Cl)nc3)CC2)c1 1911573115 XLUMZTJJWUPSPG-UHFFFAOYSA-N 412.969 2.927 30 1 HFEF CC(=O)OC[C@@]1(COC(=O)c2ccccc2)O[C@H]1/C=C\COC(=O)c1ccccc1 34770896 VLJXAFYYXGWQHV-BLEOBQROSA-N 410.422 2.957 30 1 HFEF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1ccccc1OCc1nonc1C#N 100049396 LCLCEMQUHSEJAD-ZMESVYRVSA-N 424.413 2.941 30 1 HFEF COc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 103172221 IHFNEPTTYSQQQR-UHFFFAOYSA-O 407.406 2.782 30 1 HFEF C[C@H](CO)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 255264467 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C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](C(=O)c3ccco3)[C@@H](O)[C@H]12 2356600389 KABWBZPKOUBJEB-POVPESKVSA-N 400.427 2.765 30 1 HFEF C=C1CC[C@H]2[C@](C(=O)OC)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=CC(=O)O[C@@H]1O 2356678600 MLLYMFBPFZAAMB-XXHKZNDUSA-N 406.475 2.673 30 1 HFEF COC[C@@H]1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(COC(C)=O)CCC=C(C)CCC=C(C)[C@H]2O 2356735445 ZKLOXSVMXLNWGU-GVZMYIEESA-N 422.518 2.709 30 1 HFEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cc(CO)ccn3)CC[C@H]2C)c1 169307318 CPFPYUXWODTTEC-MOPGFXCFSA-N 415.497 2.755 30 1 HFEF CC(=O)NC(CCc1ccc(C#C[Si](C)(C)C)cc1)(COC(C)=O)COC(C)=O 195226131 GESZXTOYLNCRAC-UHFFFAOYSA-N 417.578 2.849 30 1 HFEF CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@@H]2CCO2)C3=O)C[C@H]1C 473198014 LJFKSSWZKKREPW-XAPTXWIHSA-N 422.529 2.533 30 1 HFEF CCS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587896858 VVYKWNVJKUXFNB-UHFFFAOYSA-N 411.310 2.892 30 1 HFEF CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3OC)[C@H](O)[C@@H]2CO1 14723239 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COC(=O)c1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 587889781 YFMDFTRLJSTUGJ-UHFFFAOYSA-N 422.224 2.794 30 1 HFEF C=C[C@](C)(CCC=C(C)CC(=O)C=C(C)C)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(C)=O 2356413173 QDTLKMXDFKLFMH-AHJNKEMKSA-N 410.507 2.609 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C)[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@H](OC(C)=O)[C@@H]12 2356674742 SKVXYTUXNONRMO-KGUFIORMSA-N 420.502 2.711 30 1 HFEF CC(=O)O[C@H]1CC[C@@]2(C)C(=C(O)C(=O)c3c(O)c([C@H](C)CO)c(O)c(O)c32)C1(C)C 85925765 MJCCDVKRNHYYMN-SFXNISCSSA-N 420.458 2.917 30 1 HFEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC(CN3CCCC3)=CC2=O)N1 587764247 CMLBATMWABMZLM-BUXKBTBVSA-N 409.299 2.897 30 1 HFEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(S(N)(=O)=O)c1Cl 587918499 UPXGKLKLVYDHAE-UHFFFAOYSA-N 414.266 2.836 30 1 HFEF C#CCN1C(=O)[C@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962692293 DTEGVBDKYQWLOR-UZLBHIALSA-N 418.346 2.667 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(COCC)[C@@]3(O)CC[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@H]12)O3 2356568119 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CC(=O)NCC/N=C/C1=C(O)c2sccc2N(Cc2ccccc2)S1(=O)=O 103537256 QSRTUJKWMIRWBR-YBFXNURJSA-N 405.501 2.532 30 1 HFEF CCCCNC(=O)c1cc(CNC(=O)CCCCCC(=O)NO)nc2ccccc12 473096129 YWENCMZGHMBNKR-UHFFFAOYSA-N 414.506 2.837 30 1 HFEF CN(Cc1nc2c(F)cnc(Br)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928764 IMVICNLVPUZXEZ-UHFFFAOYSA-N 424.255 2.552 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C(=O)CC=C(C)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356380405 DWLXQCYSLIFIPS-ZCNNSNEGSA-N 402.443 2.761 30 1 HFEF CC(=O)O[C@@]12CC=C(C)C(=O)C[C@@]13CC[C@H]2[C@@](C)(C=CC=C(C)C(=O)O)OC3=O 2356656423 UBHOILGODYTXTA-ZHNGQKSSSA-N 402.443 2.897 30 1 HFEF O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1 72111260 KOPIIXVBCHXDHO-UHFFFAOYSA-N 411.863 2.961 30 1 HFEF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@H]1CC4=O)[C@]31CC[C@@](O)(C(C)C)OC1 84671414 MRZAQYFSIICQSB-RODXVWDDSA-N 417.546 2.548 30 1 HFEF COC(=O)c1cnc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881653 VJXQBXIVKIJYRV-UHFFFAOYSA-N 407.253 2.894 30 1 HFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NCC(=O)O)c(Cl)c1 587918431 RKNXQJDWSLWGLX-UHFFFAOYSA-N 414.266 2.765 30 1 HFEF O=C(N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCOCC1 1857579234 SOMYBVSBTBMMNM-SFHVURJKSA-N 408.376 2.860 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](OC(C)=O)C[C@H](C)[C@H](OC(=O)C(C)=CC)C[C@@H]12 2356401516 HYXWBDOQECVHRI-PVJPOOQVSA-N 406.475 2.631 30 1 HFEF C=C(C(=O)OC)[C@@H]1C[C@]2(O)C(=C)[C@H](OC(=O)C(C)C)CC[C@@]2(C)C[C@H]1OC(C)=O 2356600205 DILXAEZKTBFCGZ-FBPWQFGJSA-N 408.491 2.713 30 1 HFEF COC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O 299834774 CHQCYPXNRBCUCR-AWEZNQCLSA-N 419.499 2.785 30 1 HFEF O=C(CO/N=C/c1ccc(OC(F)F)c(OC2CCCC2)c1)N1CCC(O)CC1 473135718 SUSOJPQGOKDRRD-FSJBWODESA-N 412.433 2.943 30 1 HFEF CCOC(=O)c1nc(O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880893 BWAWOZYHABNSKK-UHFFFAOYSA-N 407.253 2.981 30 1 HFEF CN(C)C(=O)c1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882503 DGBVJAKDPVFEIC-UHFFFAOYSA-N 404.297 2.988 30 1 HFEF 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XAPLLSJWCYNZEZ-IBGZPJMESA-N 419.430 2.545 30 1 HFEF C=C(C)[C@@H](O)CC1=c2occ(-c3ccc(O)cc3)c(=O)c2=C(O)[C@H]2C=CC(C)(C)O[C@H]12 64527942 VCKSKVYWAGYOOM-ICPLQIHGSA-N 422.477 2.520 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 238732433 FOCCASNSHDSZLN-MIAAJAMGSA-N 404.459 2.553 30 1 HFEF biogenic COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1N 587880354 JXEUYGLVEMESTL-UHFFFAOYSA-N 407.253 2.993 30 1 HFEF C#CCOC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(=O)CF)c1 621431812 ODZHCPMQBWWURC-IBGZPJMESA-N 412.417 2.722 30 1 HFEF C[C@@H](NC(=O)N1CCn2c(C#N)c(-c3cccc(F)c3)c(C(N)=O)c2C1)C(F)(F)F 1772607223 WAHOLHPDKFONQA-SNVBAGLBSA-N 423.370 2.741 30 1 HFEF Cc1cc(COc2ccc(C(=O)N3CC[C@@H](C(=O)NO)C3)cc2)c2c(n1)CCCC2 1772639550 KMHLBSMASCPHMT-QGZVFWFLSA-N 409.486 2.815 30 1 HFEF C=C(C)C(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C\1C 4098071 DFCLHINCVSRYBX-FVQSLUMHSA-N 416.470 2.958 30 1 HFEF biogenic,in-vitro 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2.524 30 1 HFEF C=CCN1C(=O)[C@@H](CC(=O)N2CCSCC2)[C@]2(C(=O)OCC)CCCCCC=C12 203464852 BSDCAPFKHQDKCO-VGOFRKELSA-N 420.575 2.994 30 3 HFEF COc1cc2c(cc1OCCN1CCOCC1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2 28951610 PNBVHKGXQYNIMJ-UHFFFAOYSA-N 417.469 2.634 30 1 HFEF CC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)N(CC(=O)NO)CC1CCCC1 58627006 WSHBPGXMGQPDDY-GOSISDBHSA-N 410.559 2.557 30 1 HFEF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](C#N)C2)CC1 117609696 SFTGKSFOQGMLNO-ZACQAIPSSA-N 416.551 2.518 30 1 HFEF COc1cccc2c1/C(=N/C[C@]1(c3ccccc3)CC[C@H](O)CC1)NS2(=O)=O 473111493 BIALXFMHWCNRAQ-OQIWPSSASA-N 400.500 2.607 30 1 HFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1ccccc1 1857616968 VOOJKKDMQMYQHV-KRWDZBQOSA-N 401.474 2.748 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 1857746887 MUZYRVFSXXFTOF-UAJIGPBHSA-N 404.459 2.553 30 1 HFEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@@H]1CN(C)C 95702245 WVBCGRMEJLYELY-NJNPRVFISA-N 413.562 2.795 30 1 HFEF 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C#CCCCn1c(S(=O)(=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21 299871942 ZNEWHTNHARNEHZ-UHFFFAOYSA-N 410.286 2.962 30 1 HFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@H](N)CO 587882606 HPYWLNCARPDHDY-GOSISDBHSA-N 407.297 2.705 30 1 HFEF C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 2356492133 XPYFTYFJFUHXJX-RZDUQXNZSA-N 404.459 2.792 30 1 HFEF COc1ccccc1CCN/C(N)=N/c1nc(-c2cc(CNC(C)=O)co2)cs1 26734027 VRIKYSAPUUETJC-UHFFFAOYSA-N 413.503 2.826 30 1 HFEF N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCCCCCc1ccccc1 34643030 NNWARKSNMNYVPD-UHFFFAOYSA-N 417.945 2.922 30 1 HFEF CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](CC(=O)c2ccc(Br)cc2)cn1C 169339247 JHNBIEDNSXGEOR-WMLDXEAASA-N 406.300 2.700 30 1 HFEF COc1ccc2nc(S[C@H]3Cc4cc(Cl)ccc4/C3=N\N=C(N)N)[nH]c2c1 43016553 IIFLHXYTFQKNFZ-HXNWEGJNSA-N 400.895 2.919 30 1 HFEF COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4ccncc4)C[C@H]23)cc1 95877060 WBNOWOOYVTXOTG-UBFVSLLYSA-N 405.542 2.504 30 1 HFEF CNc1nc(C)c(-c2nc(Nc3cccc(S(C)(=O)=O)c3)ncc2C#N)s1 103291582 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C=C1[C@H]2CC[C@]3([C@H]([C@H]2OC(C)=O)[C@]24[C@@H](O)CCC(C)(C)[C@H]2C[C@H]3[C@H]4N(C)CC)[C@@H]1O 255212437 GLABRPSYUQOUSB-SLXMLWCUSA-N 417.590 2.999 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 299810547 GHYQAZLCOXMXSD-XREBBNTNSA-N 404.459 2.553 30 1 HFEF CCOC(=O)Oc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@H]4[C@@H](C2)N(C(=O)OCC)CC[C@]314 504659562 OIMGGBNBEIKFKD-UENWRYSESA-N 413.426 2.763 30 1 HFEF biogenic CO[C@@H]1[C@@H](OC(C)=O)[C@@H]2[C@@]3(C)C(=O)C=C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]23C 238763206 LVGWBBMBSFFGPE-NTKXFCSJSA-N 404.503 2.938 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@H](OC(=O)[C@@H](C)CC)[C@H]12 2356426242 RIXONVTVUDLKIW-NRPZXZCKSA-N 406.475 2.633 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356674529 LVPCBECJXWCROK-PXTPFGJHSA-N 404.459 2.551 30 1 HFEF COC(=O)CCC1=C(CC(=O)OC)[C@](C)(OC)N/C1=N/C(=O)OCc1ccccc1 6003584 IOUFGZUQBNHXOH-NRFANRHFSA-N 418.446 2.500 30 1 HFEF CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 15957665 ZWEFPCOQVDIOJD-JRXRWPDASA-N 418.530 2.598 30 1 HFEF O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCO 40424275 CTJPHGZAOWJUHT-HPBPSMLHSA-N 400.232 2.951 30 1 HFEF N#CCNC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)OCc1ccccc1 82064923 GHLYCUKNQQEVGM-KRWDZBQOSA-N 416.275 2.926 30 1 HFEF CC(=O)O[C@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@H]2CCC[C@]3(CO3)[C@]12CO 238770142 VBPDFHXDMUNMDH-GOORKCOQSA-N 404.459 2.773 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(C(=O)O)n[nH]c2c1 587889275 XGIJTOLRQVXUKB-UHFFFAOYSA-N 403.225 2.673 30 1 HFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@](C)(OC)CCC[C@H](C)[C@H]2OC(C)=O 2356481944 BVHJBNGRFJXVQG-ITCRHVRTSA-N 424.534 2.930 30 1 HFEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@](C)(OC)CCC[C@@H](C)[C@H]2OC(C)=O 2356481945 BVHJBNGRFJXVQG-SBESTQBYSA-N 424.534 2.930 30 1 HFEF C#CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc(N)c3)cc21 95558366 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CCOC(=O)c1nn(C)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879023 GGNVGNBLQLFPTO-UHFFFAOYSA-N 408.285 2.922 30 1 HFEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C=CCS)[C@@H]1[C@@H]2OC(C)=O 2356669809 NRUNMIDOAAWGBJ-LDKHFAQNSA-N 408.516 2.871 30 1 HFEF COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 13815605 CSMCVBRLPLBOSJ-NFOSPISASA-N 418.405 2.624 30 3 HFEF C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@](OC)(C1=O)[C@@H]2O 197983652 IKLPDXKPWBONDW-VECAMAEISA-N 418.486 2.662 30 1 HFEF COC(=O)[C@H](N)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882521 DTEXAEPOABRBEA-LJQANCHMSA-N 419.308 2.747 30 1 HFEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)c1ccc(OC)cc1OC(=O)[C@@H]2[N+](=O)[O-] 962949158 PJZLKPUZWWQFRH-DQZQJPPISA-N 407.426 2.909 30 1 HFEF N#Cc1nc(C(=O)NC[C@@H](C(=O)O)C2CC2)c(O)c2ccc(Oc3cccnc3)cc12 1772638883 DXLUNBNYSSZXGR-QGZVFWFLSA-N 418.409 2.840 30 1 HFEF C=CCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O)c1ccccc1 4971600 LWNMJIVIXUFRPW-UHFFFAOYSA-N 412.511 2.979 30 1 HFEF 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CSCc1nc2c([nH]c1=O)[C@@H](C)[C@]1(C(=O)N(C)c3ccccc31)C1=C2C(=O)CC1 2356528946 NRFFIDZDMKFXMS-RKFFSXRUSA-N 407.495 2.781 30 1 HFEF COC1=C/C(=C/NN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)C=CC1=O 15973946 FUSQDLLLKRIVHK-QIHURFRASA-N 424.456 2.936 30 3 HFEF C/C(=N\N)[C@@H](CN1CCOCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5831767 COLVBLXTZSBAMV-XCNKZOLYSA-N 421.497 2.914 30 1 HFEF Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1 27312884 DJPVYRCQPBSTMM-PTXOJBNSSA-N 416.912 2.506 30 1 HFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(C)nc(C)cc3[nH]2)cc1 586958267 HDDZFKPOHJEPFB-UHFFFAOYSA-N 419.503 2.822 30 1 HFEF C=C1Nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C(=O)N1N 587884512 NPJGQCQXRIFFPH-UHFFFAOYSA-N 415.280 2.916 30 1 HFEF COC1=C(OC)[C@H]2OC(c3ccc(OC)c(OC)c3)=CC(=O)[C@@H]2C(OC)=C1OC 2356374222 QKUAWMLYWPSWPC-AEFFLSMTSA-N 404.415 2.651 30 1 HFEF CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)C(C)C 27428905 OSWTUQCVSFYKDC-ZTNFWEORSA-N 404.532 2.873 30 1 HFEF O=C(/C=C/c1ccc2c(c1)OC1(CCN(C(=O)c3ccccc3)CC1)CC2=O)NO 73220832 XWUWKTVCLPPMOM-VQHVLOKHSA-N 406.438 2.845 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(C)=C(OC(=O)CC(C)C)C(=O)[C@@H]3OC(C)=O 238758115 PJGOIJNVNPXCLJ-VQYAXLNJSA-N 404.459 2.878 30 1 HFEF NC(=O)c1cc([N+](=O)[O-])ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878735 RLABFCBOMACSNI-UHFFFAOYSA-N 406.225 2.711 30 1 HFEF COc1cccc2cc3c(nc12)[C@@]1(NCC3)c2cc(C)ccc2OC(=O)[C@@H]1[N+](=O)[O-] 963061332 AVIZBOMGSOLEGF-UNMCSNQZSA-N 405.410 2.505 30 1 HFEF CC(=O)OCC1=C[C@H](O)[C@]2([C@H](O)C=C(C)C=CC=C(C)CCC=C(C)C)O[C@@H]2[C@@H]1O 2356380654 NDCFIPJZZPUYCA-HUUMMWPTSA-N 418.530 2.905 30 1 HFEF CC[C@]12CC(C(=O)OC)=C3Nc4ccccc4[C@]34CCN([C@H](CC(C)=O)[C@@H]3O[C@@H]31)[C@H]42 2356408219 XWFITHBMHMJLJH-DTCKOHTESA-N 408.498 2.780 30 1 HFEF Cc1ccc2c(c1)n(O)c(C#N)c(NS(=O)(=O)c1ccc3ccccc3c1)[n+]2=O 377810676 WRRORVCFDAZCRG-UHFFFAOYSA-N 407.431 2.927 30 1 HFEF COc1ccc(Cl)cc1C#Cc1nc(CO)cc(I)c1O 587917463 JTSAVRJERAAEQA-UHFFFAOYSA-N 415.614 2.946 30 1 HFEF N#Cc1ccc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)cc1 1857571239 YXAKZGYSCXQGGK-GOSISDBHSA-N 405.380 2.757 30 1 HFEF O=C(c1ccccn1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccnc3)ccc1N[C@H]2CO 95878395 YFNIWKBOGXQVJZ-IGKWTDBASA-N 410.477 2.866 30 1 HFEF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@H]2c1ccc(=O)oc1 255204701 CXHLQGVACFHGFT-YBQMOLRISA-N 414.498 2.600 30 1 HFEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3O)[C@H](O)[C@@H]3O[C@]312 2356624617 ZICSBMYHKFUMNI-RAAYLSATSA-N 416.514 2.935 30 1 HFEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1cccc(C#N)c1 95573448 BXIDOXHJFZHDFC-LJQANCHMSA-N 414.343 2.735 30 1 HFEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)c1ccc(OC)cc1OC(=O)[C@H]2[N+](=O)[O-] 962949159 PJZLKPUZWWQFRH-HBMPAYLNSA-N 407.426 2.909 30 1 HFEF Cc1cc(N2CCN(C)CC2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 1772570323 CEYWBZSCLKFBPR-QGZVFWFLSA-N 410.913 2.905 30 1 HFEF COc1ccc(/C=N/c2c(C#N)nc(O)nc2NS(=O)(=O)c2ccc(C)cc2)cc1 64504122 IETLCHZTBSLRBQ-WSDLNYQXSA-N 423.454 2.922 30 1 HFEF C/C(=N\OC(N)=O)c1ccc2nnc([C@@H](C)c3c(F)cc4ncccc4c3F)n2n1 96170384 YWAXTNRXOLQHMU-ILEJBRPTSA-N 411.372 2.922 30 1 HFEF CCCn1c(=O)c(C#N)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 103269278 VGNZPNIJXIDQEV-UHFFFAOYSA-N 403.490 2.569 30 1 HFEF COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc(OC)c1 222040858 XZHQWYBZNYNRMP-CIAFOILYSA-N 415.519 2.566 30 1 HFEF CC1(C)NC(=N)NC(=N)N1OCCOc1cccc(/C=C/C(=O)c2ccccc2)c1 1772577064 OFXUYHMIFNZZAJ-VAWYXSNFSA-N 407.474 2.994 30 1 HFEF C=CC[C@@]12C=C(OC)[C@H](O)[C@@](OC)(C1=O)[C@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 2356491552 LHZRRYALKGUVBW-GRRALALNSA-N 402.443 2.579 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](OC(=O)C(C)C)C[C@@H]3O)[C@@H](OC(=O)C(C)C)[C@@H]12 2356685863 IVVXCLJQSCBHEA-HYNMBBDVSA-N 420.502 2.711 30 1 HFEF COC1=C/C(=C/NN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)C=CC1=O 15973945 FUSQDLLLKRIVHK-GLJCYBAKSA-N 424.456 2.936 30 3 HFEF O=C1C(N2CC2)=CC(=O)c2c(OS(=O)(=O)c3cccc4cccnc34)cccc21 29346323 MKNDFKSVWASQNR-UHFFFAOYSA-N 406.419 2.581 30 1 HFEF COc1ccccc1-c1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O 66112505 QLZHWZWLQAFWAT-LJQANCHMSA-N 415.497 2.766 30 1 HFEF COC(=O)c1cc(C#Cc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O 72125844 DDRVRLBDKVCUGM-UHFFFAOYSA-N 408.435 2.774 30 1 HFEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccc(O)cc1 95574561 DVSYEKNNCINZJG-GOSISDBHSA-N 405.332 2.569 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c(C(=O)N2CCOCC2)c1 587888085 GBLBPLXRBPENNM-UHFFFAOYSA-N 420.296 2.504 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12 1857631200 OEDXUXSUBLVBSY-WZLFUYCHSA-N 404.459 2.553 30 1 HFEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3c[nH]c4ccccc34)c2c1=O 95601161 FOPUOCQAFLKFLE-GOSISDBHSA-N 414.513 2.678 30 1 HFEF CCOC(=O)c1cnc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881471 MPDGCDMIVSXTEA-UHFFFAOYSA-N 406.269 2.858 30 1 HFEF C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12 2356492132 XPYFTYFJFUHXJX-PUHMQFGRSA-N 404.459 2.792 30 1 HFEF CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2)cc1 28474091 IQQMBSCNZDSBKA-QFIPXVFZSA-N 406.530 2.893 30 1 HFEF N#Cc1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177890 ICFFIIHOVAOSNT-YZGWKJHDSA-N 415.453 2.595 30 1 HFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCN(C)CC3)c2)cc1 169706300 JFPIMAWNAIZJHI-LJQANCHMSA-N 403.526 2.541 30 1 HFEF CCCOc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O 195420494 DEHQSNXODFGRBR-UTYDCPKLSA-N 404.459 2.626 30 1 HFEF COc1ccc(Cl)cc1C#Cc1cc(CNC[C@@H](O)CO)ccc1Br 587900752 RHBRUSRVFPLGON-QGZVFWFLSA-N 424.722 2.954 30 1 HFEF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)C4CC4)[C@H]3CO)cc2)c1 95898187 NDTMOTIIGWPVNE-FDFHNCONSA-N 403.482 2.644 30 1 HFEF C=C1[C@H]2C[C@H]3N(CC2=CCOC)[C@H]1C[C@]31C(=O)Nc2c(OC)cc(OC)c(OC)c21 2356395732 VJPMBQKSHCKEOY-QEHAJPSTSA-N 412.486 2.508 30 1 HFEF CN(C)S(=O)(=O)c1ccc(-c2csc(NNC=C3C=CC(=O)C=C3)n2)cc1 13122973 QIHXPNAJSCVOIY-UHFFFAOYSA-N 402.501 2.556 30 3 HFEF CC(C)[C@H](N)C(=O)O[C@H]1Cc2c(cccc2N(C)CC#CC#CC(C)(C)C)NC1=O 32063978 PZWMMNWKBCANKZ-SFTDATJTSA-N 409.530 2.565 30 1 HFEF Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(N)=O)CC3)ccnc21 49072857 UIILWXMACMFYIS-WQRHYEAKSA-N 418.453 2.597 30 1 HFEF NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)c1 95556361 DFXNQXMRQVGHED-UHFFFAOYSA-N 419.407 2.534 30 1 HFEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn2cc(C(N)=O)nc12 587890672 BCGABEFARYOOGZ-UHFFFAOYSA-N 415.280 2.759 30 1 HFEF COc1ccc(Cl)cc1C#Cc1ccccc1OC[C@H](O)CN1CCOCC1 587902616 ILXPZPOTJPHUDC-HXUWFJFHSA-N 401.890 2.820 30 1 HFEF CC=CC=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C=O)CCCC(C)(C)[C@@H]12 2356309222 NCYFJSQIWJCDCE-GNRVTEMESA-N 400.471 2.826 30 1 HFEF COc1ccc([P@@](=O)(OC(C)C)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 13472477 XUDSOJRUANECGX-WHLCRQNOSA-N 404.403 2.871 30 1 HFEF CCOC(=O)CN(c1nc(C)cs1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 13605165 QSVKDHHDJKJQMH-ZWKOTPCHSA-N 401.488 2.966 30 1 HFEF O=C1C2=C(C(=O)c3ncccc31)[C@@]1(CS2)NC(=O)N(c2ccc(Cl)cc2)C1=O 45498245 VMHZPMBRTFQLHS-LJQANCHMSA-N 411.826 2.610 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C(=CCO)COC(C)=O)[C@H]12 2356472698 GAXRUMYQEOEBKW-HSALFYBXSA-N 404.459 2.554 30 1 HFEF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)c1ccccc1Br 13488275 NUPACQJLAWWSLM-INIZCTEOSA-N 402.248 2.777 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CNCCN2)s1 587897674 OQXWTGKFFZAQLI-QGZVFWFLSA-N 408.354 2.999 30 1 HFEF C#CCOc1ccc(CCNC(=O)[C@@H](COc2ccc(C)cc2)OCC#C)cc1OC 29126593 BKDSGFUYSZGWLE-XMMPIXPASA-N 421.493 2.772 30 1 HFEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](c1ccccc1)CN2 82210000 VCKDWWZLAISKBL-GOSISDBHSA-N 402.454 2.588 30 1 HFEF CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(C#N)cn2)CC1 95576419 LGVAIDIPCQUDQU-UHFFFAOYSA-N 408.462 2.826 30 1 HFEF C#CCNC(=O)C1=C[C@H](c2ccc(C#C)cc2)C[C@H](OCc2ccc(CO)cc2)O1 12482422 PFNFLIQZTKQYNI-LADGPHEKSA-N 401.462 2.840 30 3 HFEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@@H]1C[C@@H]3O 72138297 NDWPEDCLBQDNDU-HIXHEGRPSA-N 404.503 2.820 30 3 HFEF N[C@@H](CS)CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCOC1CC1 22444723 GYHJYVOLUAYUGE-MOPGFXCFSA-N 413.587 2.792 30 1 HFEF Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(F)c2)c1 49047065 CHGPSJYMDMILPX-UHFFFAOYSA-N 406.417 2.654 30 1 HFEF COCCNC1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1 219331721 WYVNBNPAQAXXBM-UHFFFAOYSA-N 414.485 2.652 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 238740728 LVPCBECJXWCROK-HBHKAZSYSA-N 404.459 2.551 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 238778381 WTROTTYFRJDSKY-HEKYRMFWSA-N 404.459 2.553 30 1 HFEF CS(=O)(=O)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCO)C2=O)cc1 28871084 WNKFXIFLXBJNRS-CJGMICOPSA-N 402.497 2.686 30 1 HFEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)C2=C1[C@@H](O)[C@H]1[C@@H]3C=C[C@H](C3)[C@@H]1[C@H]2O 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30 1 HFEF COC(=O)[C@H](C)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885469 JVWNQKQWCRKNNX-CYBMUJFWSA-N 408.285 2.709 30 1 HFEF C[Si](C)(C)C#Cc1cccc2c1[C@]1(N[C@H](C(=O)O)Cc3cccc(F)c31)C(=O)N2 962896076 IXLZAWAXZIFQCS-JTSKRJEESA-N 408.505 2.849 30 1 HFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@@H](O1)[C@@](C)(O)CCC2=O 2356507434 ADEVBUKPYQGFGW-MYOIUENESA-N 408.491 2.628 30 1 HFEF N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95797394 OHJZJZPDRXXAEH-ZDXQCDESSA-N 415.493 2.523 30 1 HFEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H](CO)N1C(=O)C1CCOCC1 95898204 HZJTYSQKFIQHQZ-TZRRMPRUSA-N 418.468 2.831 30 1 HFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)NC2CCCCC2)C1 222076205 FLGDFDXYGAGYNQ-UHFFFAOYSA-N 421.505 2.692 30 1 HFEF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2nc(C#N)c(C#N)nc2[nH]1 587057452 WWIKVDDJVXXZFD-AWEZNQCLSA-N 424.808 2.785 30 1 HFEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21 145890642 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2.690 30 1 HFEF C=CCNC(=O)[C@@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@H]2CC(=O)[C@H]1c1cc(O)ccc12 253633722 MVBNWJJICYCMLE-RNQOJCNYSA-N 415.562 2.962 30 1 HFEF N[C@H]1C[C@@H](C(=O)NO)N(C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)C1 28714486 BMCIEVXUCCATJJ-LRDDRELGSA-N 423.300 2.713 30 1 HFEF N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(NC(=O)CCN4CCOCC4)cc2-3)cn1 28951681 HKPVULYLEMPGLX-UHFFFAOYSA-N 414.469 2.575 30 1 HFEF N#C[C@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)cccc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219325196 XKWFVHMGSKMSOZ-YYQBIWNASA-N 404.445 2.512 30 1 HFEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC(=O)[C@H](C)[C@@]2(C)CC/C(C)=C\C(=O)OC(CO)CO 238789716 PECFRAIUROEFFV-OCIQHTRWSA-N 406.519 2.766 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cc2nn[nH]c12 587888038 BGLQIOBCRHAXFH-UHFFFAOYSA-N 403.225 2.673 30 1 HFEF CNS(=O)(=O)c1ccc(-n2cc(C#Cc3cc(Cl)ccc3OC)cn2)cc1 587918523 VIWKDOBYIQOHMS-UHFFFAOYSA-N 401.875 2.842 30 1 HFEF COc1cc(/C=C/C(=O)NO)ccc1OCCCCN(C)C(=O)c1ccccc1O 1857608902 ANYFJEUUATYOCN-ZRDIBKRKSA-N 414.458 2.851 30 1 HFEF C[C@@H]1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1 28883758 UILQNOYVJIGFRJ-LLVKDONJSA-N 413.425 2.798 30 1 HFEF CC1(C)OC[C@](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N 113658469 LGSRJXIWGAGWHY-FQEVSTJZSA-N 417.391 2.971 30 1 HFEF CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(=N)N3)s2)c1 144605596 VKVMIZCLMUKTTA-KRWDZBQOSA-N 408.936 2.850 30 1 HFEF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(-n3cc(C#N)c(O)nc3=O)cc1)O2 587397481 AXHVNSDBMZALRD-QFIPXVFZSA-N 402.410 2.581 30 1 HFEF NC[C@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884362 JZVVGYUAOYWBDL-KRWDZBQOSA-N 419.308 2.906 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cnnn2)c(F)c1 587894326 FXCHTDDRWUETLT-UHFFFAOYSA-N 404.232 2.819 30 1 HFEF CC(C)=C[C@H](C)C[C@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)[C@@H]2O[C@H]2C1=O 2356384427 PZLHSEIQCKXDHC-ZDJBCULESA-N 419.518 2.897 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](OC(C)=O)C[C@H](C)[C@H](OC(=O)C(C)=CC)C[C@H]12 2356401514 HYXWBDOQECVHRI-GNZUXEHGSA-N 406.475 2.631 30 1 HFEF 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MAFNPSYMNRLRKU-VQHVLOKHSA-N 406.438 2.845 30 1 HFEF N#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCOCC1 95897543 AUDWFMRWHHNNAT-RBZQAINGSA-N 418.468 2.831 30 1 HFEF C[C@H]1OC[C@](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N 113658648 VBAWRNLXONMCNM-DGIBIBHMSA-N 403.364 2.581 30 1 HFEF N#Cc1nc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2nc1C#N 587156661 PQYYPOWYTZDWEH-UHFFFAOYSA-N 419.401 2.703 30 1 HFEF Nc1nncc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883636 QAPYHTLOZYMEMQ-UHFFFAOYSA-N 412.280 3.138 30 1 HFEF CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)O)O1 2356731848 FRRZIPPXTFWZML-SVYBUVJESA-N 402.487 2.850 30 1 HFEF C=C1C[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C(=O)N(CCO)[C@@H]1O[C@@H]3[C@@H](OC(C)=O)[C@H]42 34827274 DHBPYVIHAQUSGZ-ZPNXGTLPSA-N 415.530 2.647 30 1 HFEF CCCC[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)C[N+](=O)[O-] 100727804 VIIJDXBZKAZABZ-WDYCEAGBSA-N 421.494 2.848 30 1 HFEF NS(=O)(=O)c1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910824 SRYOSOWWVFRZCE-LJQANCHMSA-N 405.520 2.860 30 1 HFEF COc1ccc(/C=N/OC[C@H](CN2CCOCC2)OC(C)=O)cc1OC1CCCC1 45257338 XXXGBSFZPBXITL-BTVXTAIASA-N 420.506 2.631 30 1 HFEF NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1 1772570746 FZFSMBKULNQDSU-LVWGJNHUSA-N 419.506 2.913 30 1 HFEF CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@+]([O-])(CCC(C)C)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 1857597112 XOHXOHOTEFHITK-ZHSMDEKYSA-N 414.502 2.712 30 1 HFEF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)c(OC)c1 4080743 QUWRHLXJUUQFKW-IFMALSPDSA-N 422.485 2.891 30 1 HFEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccc(C#N)cc1 95575103 JTPNDBFMZCAXJM-LJQANCHMSA-N 414.343 2.735 30 1 HFEF N#CCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1cccc(-c2cccnc2)c1 621428620 KLIIGPXYFUQSQC-QFIPXVFZSA-N 414.465 2.704 30 1 HFEF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CCOCC4)[C@H]3C#N)cc2)cc1 95897737 BJWHWNGKEURZSX-ZRBLBEILSA-N 406.482 2.968 30 1 HFEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1OC(=O)[C@H]2[N+](=O)[O-] 587574843 CILGCEJKKTYVTE-UCNVEGJOSA-N 419.345 2.814 30 1 HFEF CCOC(=O)c1nn(-c2ncc(Br)nc2Cl)c(OCC)c1C#N 587875399 DROFVUVBOKOOAB-UHFFFAOYSA-N 400.620 2.525 30 1 HFEF C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H]1C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4([C@@H]1N(C)CC)[C@@H]3[C@@H]2OC(C)=O 2356488990 GLABRPSYUQOUSB-QDLBTLOVSA-N 417.590 2.999 30 1 HFEF C=C1C(C)=C[C@H](C=CC[C@H](C)[C@H](O)[C@H](C)O)[C@]2(O)C(=O)N[C@@H](Cc3ccccc3)[C@H]12 2356819684 FEDMSGDWDATVNX-XGVRNQFVSA-N 411.542 2.531 30 1 HFEF C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)[C@H](C)CO1 28883743 OVLTUBHLWCIQMY-VXGBXAGGSA-N 410.446 2.699 30 1 HFEF Cc1c(C(=O)N2CCC([C@H](C#N)CCF)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857577387 VMTGXJKDZZQHFZ-HNNXBMFYSA-N 412.469 2.517 30 1 HFEF Cc1cc(C#N)cc(C)c1Oc1nc(NCCn2ccc(O)nc2=O)ncc1Cl 1772637995 IEKAWFKZGQYIIS-UHFFFAOYSA-N 412.837 2.785 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](C[C@@H]12)C(C)=C(OC(=O)CC(C)C)C(=O)[C@H]3OC(C)=O 2356424470 PJGOIJNVNPXCLJ-ABDUTUPTSA-N 404.459 2.878 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)[C@H]3OC3(C)C)[C@@H]12 2356780082 KQQLOWWJCBUWHO-RHQZKXFESA-N 404.459 2.792 30 1 HFEF COc1ccc(/C=N/c2nc(NC3CC3)c3ncn([C@@H]4C=C[C@H](CO)C4)c3n2)c(O)c1 40762595 QFZPDZKVRTUTOK-BFCIXUQASA-N 420.473 2.975 30 1 HFEF CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@@H]23)cc1 95873202 RUEQMWBYCIOYOY-SDHOMARFSA-N 423.601 2.541 30 1 HFEF CC(=O)Nc1ccc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 473214422 NMLMWKCYMRVJFB-FQEVSTJZSA-N 404.488 2.553 30 1 HFEF CCc1c(Br)n2c(C#Cc3cc(Cl)ccc3OC)c(C)c(=O)n2c1=O 587911989 BALYGINZCAWDNP-UHFFFAOYSA-N 421.678 2.892 30 1 HFEF CC[C@@]1(O)C(OC)=C(Br)C(=O)C1=C(Br)Br 653869260 OUZDPNVQYKCKHJ-VIFPVBQESA-N 404.880 2.965 30 1 HFEF biogenic C=CCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82224337 NIMHMDABNIMMCD-GOSISDBHSA-N 418.453 2.521 30 1 HFEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95869455 VYSPFUUZGAOWHP-WMTXJRDZSA-N 423.557 2.707 30 1 HFEF NC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881347 VFVDEECBYZSBTQ-UHFFFAOYSA-N 420.252 2.893 30 1 HFEF COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)NCCO)ccc1O 1772655492 FGRAHAMHYDJAJM-DQDGTSDTSA-N 411.454 2.877 30 1 HFEF CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)O)O1 2356731847 FRRZIPPXTFWZML-KBROSADQSA-N 402.487 2.850 30 1 HFEF O=C1C=CC(=C2NN=C(SCC(=O)Nc3ccccc3Br)O2)C=C1 104024939 PEOUMJJBBBHNIA-UHFFFAOYSA-N 406.261 2.918 30 3 HFEF NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cccc3cc4ccccc4nc23)cc1 31841030 VWLNAVUASYRUIG-UHFFFAOYSA-N 419.466 2.602 30 1 HFEF C=CCc1cccc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c12 586936500 PCMKHYZFHCRTIG-ACJLOTCBSA-N 401.488 2.700 30 1 HFEF C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12 2356492130 XPYFTYFJFUHXJX-BXGXRFPOSA-N 404.459 2.792 30 1 HFEF C=CC[C@@]12C=C(OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2O 2356754228 ONMNNFHHDGPQPH-HLOPGIQMSA-N 416.470 2.933 30 1 HFEF C#CCNC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H](CCCO)[C@H](OCC)O1 13657371 HOHXBEKMUMKCCX-YDIMBITNSA-N 424.497 2.800 30 3 HFEF CN1C(=O)Cc2ccc(-c3csc(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c3)cc21 169708972 PAWBJUGGKOQWEL-BREDGVMVSA-N 420.538 2.625 30 1 HFEF Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1 219467796 OHSPVJFJVRIKGA-PZEOVBFPSA-N 406.417 2.776 30 1 HFEF CC(C)(C)NC(=O)c1cncc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)c1 221196627 RYAFONJHSXGTGV-DYVFJYSZSA-N 409.494 2.904 30 1 HFEF COC(=O)Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587887653 WYNBNTVWWWNIQF-UHFFFAOYSA-N 421.280 2.823 30 1 HFEF CN(C)CCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc(C#N)c(C#N)nc21 653698603 HNJFGWSLEBCYRI-UHFFFAOYSA-N 413.489 2.652 30 1 HFEF CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(CCCNC(=O)OC(C)(C)C)OC=C2C1=O 8860711 DCEBEOWRCHBBTL-NRFANRHFSA-N 405.447 2.879 30 1 HFEF O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 27520091 RNWNGVUCFRPGIO-NRFANRHFSA-N 408.479 2.975 30 1 HFEF C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 35269608 BMRZKNPRSPWNNW-KSZDXEJVSA-N 409.530 2.975 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 299817916 ZICYDDNYYSMLNV-ACVBXRCOSA-N 404.459 2.554 30 1 HFEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(=O)oc(O)nc12 587887820 BJZZJWKEIBXUEE-UHFFFAOYSA-N 403.221 2.911 30 1 HFEF C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccccc2)C1=O 199244098 RSRWDYATLUMPJF-DVECYGJZSA-N 408.498 2.792 30 3 HFEF CCCC[C@H](O)CCCCCC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N 85510337 FXXMVGILXWLPFO-QUSVSHMOSA-N 406.551 2.757 30 1 HFEF biogenic,in-vitro Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)c3ccccc3nc21 149531677 RULYAGZICRXLBV-GOSISDBHSA-N 412.497 2.736 30 1 HFEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587191717 WCIHGARXHDIBJS-CQSZACIVSA-N 412.471 2.595 30 1 HFEF Cc1ccc(C(=O)/C=C/c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 587966786 XQSUJFXGBUDXCO-CMDGGOBGSA-N 418.497 2.518 30 1 HFEF N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2O)cc1 1857564505 NTIXBZBCZHBVGW-HOTGVXAUSA-N 413.282 2.678 30 1 HFEF Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(F)cc3Cl)ncc21 1911582685 OBUOIQUTNFKKQB-NUGSKGIGSA-N 416.844 2.844 30 1 HFEF Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 5409033 IYEFTXVVLWESLL-LAFOYAEKSA-N 412.511 2.810 30 3 HFEF N#Cc1cccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)c1 4238016 ZBFBQXKQRFMBNH-UHFFFAOYSA-N 404.474 2.899 30 1 HFEF C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O 13491930 BRSYUNJNYYWNHY-SZNDQCEHSA-N 413.430 2.558 30 1 HFEF C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@](OC)(C1=O)[C@@H]2O 101299590 IKLPDXKPWBONDW-GAGXKEPLSA-N 418.486 2.662 30 1 HFEF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC[C@@H](C#N)C4)n3)C2)cc1 261108205 HRNDNDCYGYZSJH-DJPFJPOOSA-N 420.517 2.681 30 1 HFEF COC(=O)C(=NNc1ccccc1OC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433768 WEXXMLXSROYGHP-PEBXRYMYSA-N 410.426 2.851 30 1 HFEF C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(CCCO)c3)(C1(C)C)[C@]2(O)OC 2356362815 FFRCUCSQSDPYGA-NZRJUOQRSA-N 402.531 2.659 30 1 HFEF COc1ccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 2356666374 LMOCROFDZCUIID-QHCPKHFHSA-N 402.454 2.653 30 1 HFEF CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@@H]23)cc1 95871643 FXJJHOBZIRWJLH-ZDXQCDESSA-N 408.542 2.772 30 1 HFEF C[C@@](N)(C(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882759 LULYKKHYDCKYTP-FQEVSTJZSA-N 405.281 2.962 30 1 HFEF C[C@](N)(C(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c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c1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC2=C(C1)C(=O)CCS2 49053590 HWHMJCWPYKNXDY-UHFFFAOYSA-N 411.483 2.787 30 1 HFEF CC(C)C[C@@H](NC(=O)c1ccc(NC(=O)Nc2nccs2)cc1)C(=O)NCC#N 79244410 RTBAUPSVGUYQPX-OAHLLOKOSA-N 414.491 2.571 30 1 HFEF CN(c1ccc(C#N)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cn2)c1 169311697 ARCCZZUKARJKGI-UHFFFAOYSA-N 417.450 2.902 30 1 HFEF COc1ccc(/C=C/C(=O)NO)cc1OCC(=O)Nc1ccc(Br)cc1 169337127 VGKZRRYUKZKCFA-YCRREMRBSA-N 421.247 2.994 30 1 HFEF CC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C 253731955 CMOYCXHQVNWCLN-WNYSHMHGSA-N 420.477 2.990 30 1 HFEF CCOC(=O)CN/C=C(\C(C)=O)[C@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961616068 QPIQSYBWWKYPFV-GTENMVSRSA-N 421.335 2.968 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(=O)[C@H](C)CC)[C@H](OC(C)=O)[C@@H](O)[C@H]12 2356286862 ARQBICBBHOKZQB-CLZYOGPISA-N 406.475 2.633 30 1 HFEF CC=CC1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(OC)cc(O)c(O)c3C)C(=O)C2=CO1 2356468495 FZBGUENQZXUQSN-JOCHJYFZSA-N 412.394 2.783 30 1 HFEF CN[C@@H]1[C@@H]2[C@H](CC[C@]1(C)O)[C@](C)(C#N)CC[C@@H]2[C@@]1(C)CC[C@@H](C(C)(C)NC=O)O1 2356836674 LCHHSWAZGRTWLF-JJHYVYLESA-N 405.583 2.754 30 1 HFEF CCN(CC)CCNCc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12 136843002 IYEIZRQTKRGTDG-ZHACJKMWSA-N 407.518 2.951 30 1 HFEF C[C@]1(F)COc2ccc(C#C[C@@](C)(O)c3ncccn3)cc2-c2nc(C(N)=O)sc21 219457449 MLZCEXBCFPHXNW-LEWJYISDSA-N 424.457 2.535 30 1 HFEF C=C(C)[C@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(=C)C)[C@@H](O)/C=C2\C(=O)O[C@@H]1[C@@H]2OC 238765879 ZFJUGSLDZRJEKA-NQWGYBSZSA-N 402.443 2.702 30 1 HFEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1-n1cccn1 587887190 DRHUFOLEXXHOEE-UHFFFAOYSA-N 400.269 2.867 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](C[C@@H]12)C(C)=C(OC(=O)CC(C)C)C(=O)[C@@H]3OC(C)=O 2356424472 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CCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccc(OC)cc3)c(=O)[nH]c2=O)cc1 169688660 MFBAZQWKAFGHRE-OEAKJJBVSA-N 408.458 2.837 30 1 HFEF O=C1C=C2S[C@H]3C[C@]2(C=C1Br)[C@@H]1C(=N3)C(=O)c2[nH]cc3c2C1=NCC3 169721124 GIADDPHIFZBQNG-FNFWKMNBSA-N 414.284 2.822 30 1 HFEF C[C@](O)(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cn1)C(F)F 221841116 GTDGATQTVCAJKL-WQBCIRTESA-N 404.421 2.848 30 1 HFEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCN1CCCC1)=C\CC[C@@]1(C)O[C@@H]21 299833938 ATJBWQNFQJSJFE-KDCMYUDXSA-N 404.507 2.564 30 1 HFEF CO[C@H]1CC[C@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CC2(C)COC2)C3=O)C[C@@H]1C 473198055 QXXFWNTWBZPZPY-ZHMPIDMKSA-N 422.529 2.534 30 1 HFEF C[C@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O 473198719 VLVUTDRUCRXHBN-CKDRPKQTSA-N 412.509 2.838 30 1 HFEF Cc1cnc(Nc2cnn(C)c2)nc1N[C@H]1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1772596260 OOPSYJSKVYWGLH-PIIMJCKOSA-N 415.505 2.856 30 1 HFEF CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC1=NO[S@](=O)N1 1857566622 ZOKUYTUIDDTJKH-ORLROLHDSA-N 414.572 2.598 30 1 HFEF CSC[C@H]1CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)O)[C@]21C 26978161 WDFBTFYNBPQGET-SIABHLKKSA-N 408.560 2.894 30 1 HFEF N#Cc1ncc2nc1OCCCCOc1cc(OCCO)c(Cl)cc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c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1C#N 95897829 MDLKOQSWSXWCKM-BDTNDASRSA-N 420.513 2.827 30 1 HFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N(C)C3CCC(O)CC3)n2)cc1 169706353 TUWDPXCZOLQFCL-YTZBPGPESA-N 406.530 2.683 30 1 HFEF CN1CC[C@@H](N(C)c2nc(N(C)CCC#N)c3cc(Br)ccc3n2)C1 1911579025 GCELSRXFVMFOGK-CQSZACIVSA-N 403.328 2.882 30 1 HFEF C[C@H](O)[C@H](O)[C@H](C)CC=CC1=C2C(=O)N[C@H](Cc3ccccc3)[C@@H]2[C@@H](C)[C@@H](C)C1=O 2356840576 MSJOAEFNYQKJQS-BEOFSHFRSA-N 411.542 2.819 30 1 HFEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)C[C@H](O)CO)c(OC)c1 43443362 ATLRDMQJEUDMBI-RBUKOAKNSA-N 411.539 2.545 30 1 HFEF CCCNC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO 95796873 JRGGKERBHXAIAP-AOHZBQACSA-N 423.557 2.709 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 137700012 CIWBNFCTQXHDPI-GDFJKXNPSA-N 406.475 2.633 30 1 HFEF biogenic O=S(=O)(CC#Cc1ccccc1C#CCO)c1c(F)c(F)c(F)c(F)c1F 1857639195 YJNNPNIHXBRNLC-UHFFFAOYSA-N 400.324 2.551 30 1 HFEF CC(=O)[C@@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 2356872512 YZRRQQNUNMTEDB-IATIHUFQSA-N 402.531 2.823 30 1 HFEF Cc1ccc2c(c1)[C@]1(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)[C@H]([N+](=O)[O-])C2=O 962729931 LFOFAZDDOIWDTO-SUMDDJOVSA-N 404.344 2.726 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12 2356600477 NFWWXOKMAAKPNX-LTFPLMDUSA-N 404.459 2.551 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@H]12 2356377654 HYXLSBJETSSGIC-MASXDSANSA-N 406.475 2.631 30 1 HFEF CCN(CC)c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O 49088187 MZOSAKMSYVFNOM-WHDFBAICSA-N 417.502 2.684 30 1 HFEF CC1=C[C@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)[C@@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C 238761039 GCIKKGSNXSCKCP-UWURODEXSA-N 401.547 2.933 30 1 HFEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)C1=O 587039015 NXMFFACLJKZDHZ-JTQLQIEISA-N 410.249 2.816 30 1 HFEF CC(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NCCC(C)(C)F 1772624529 BOCJQRSYLIUISM-UHFFFAOYSA-N 424.484 2.958 30 1 HFEF CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N 169308837 QBAKJEJGYGSTPA-UHFFFAOYSA-N 416.434 2.888 30 1 HFEF CC[C@H](C)/N=C(\O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O 4563276 BCLVCBJBBAWKQP-HNNXBMFYSA-N 420.535 2.572 30 1 HFEF C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCN=[N+]=[N-] 1857768918 RRNVDBGHTUKMGS-BMIGDZRCSA-N 417.506 2.738 30 1 HFEF CC(=O)c1cccc(N/C(=N/[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)c1 13742844 KDKHILFSEODFBL-UXHICEINSA-N 403.442 2.873 30 1 HFEF CCn1c(S)n[n+]2c(N)c(C#N)c(-c3ccc(N4CCCCC4)cc3)c(C#N)c12 43073336 DJZWSERVEDTDPI-UHFFFAOYSA-O 404.523 2.913 30 1 HFEF N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(F)c3)cn2)c(F)c1 149868058 KEEKOJSVBSDORV-HXUWFJFHSA-N 409.396 2.935 30 1 HFEF O=C(Nc1ccc(S(=O)(=O)[C@H]2CCC[C@@H]2C(=O)NO)cc1)OCc1ccccc1 1857587182 YKYLIBIHPXSXED-ROUUACIJSA-N 418.471 2.883 30 1 HFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 253637886 YQRNSFDWVLAWQX-RLGUUKPPSA-N 420.477 2.509 30 1 HFEF C#CCOC[C@@H]1C[C@@]23CC[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 261105092 HJCQPQSBWJALDF-RYZOPPOESA-N 409.526 2.789 30 1 HFEF CSc1ccc(S(=O)(=O)NCc2nc3ccc(C#N)cc3[nH]2)cc1[N+](=O)[O-] 586941481 UGSXJJAIINBSLM-UHFFFAOYSA-N 403.445 2.543 30 1 HFEF CCOC(=O)/N=C(\NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1 28528972 DRHLVDUZFOPPNL-UHFFFAOYSA-N 414.249 2.641 30 1 HFEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95664038 AVHMIGABOPQXAA-WMTXJRDZSA-N 420.484 2.789 30 1 HFEF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(C#N)ccc32)CC1 101500645 MWDQHGNEPSDPTQ-UWUNEBHHSA-N 416.547 2.516 30 1 HFEF Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CC[C@H]4CN(C(=O)CC#N)C[C@@H]4C3)n2)cn1 1772612396 SDGSVSQWXAHYKH-MELADBBJSA-N 414.901 2.560 30 1 HFEF COc1ccc2c(c1)/C(=C1/SC(=Nc3nc(C)c(C(C)=O)s3)NC1=O)C(=O)N2 1857543290 ZXTRHEWHPAITGD-OWBHPGMISA-N 414.468 2.877 30 1 HFEF N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2cc(-c3ccccc3)nn2)c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c3cccc(CCCO)c3)(C1(C)C)[C@@]2(O)OC 85546328 FFRCUCSQSDPYGA-MHHVOYGZSA-N 402.531 2.659 30 1 HFEF biogenic,in-vitro COc1ccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCOCC4)[C@H]3C#N)cc2)cc1 95897739 BJWHWNGKEURZSX-YTFSRNRJSA-N 406.482 2.968 30 1 HFEF COC(=O)[C@H](N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884543 MGXXCSSFPPOFTJ-LJQANCHMSA-N 405.281 2.877 30 1 HFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CCC)O2 95708606 GFWXOVXXNKYBGU-LQWHRVPQSA-N 401.551 2.795 30 1 HFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1OC(=O)[C@@H]2[N+](=O)[O-] 587752621 SINVLVUXHUPJBZ-COJQNKITSA-N 421.222 2.930 30 1 HFEF C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)C(C)=CC(=O)C=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356667316 VKPITDVPKSXEKW-NMLBUPMWSA-N 402.443 2.759 30 1 HFEF N#Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1 13680692 YRYISTFZHCUCJS-GDNBJRDFSA-N 401.494 2.653 30 1 HFEF CO[C@H]1CC2(Cc3ccc(-c4cccc(C#N)c4)cc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c1c2n(c(=O)n(Cc3ccccc3)c1=O)C[C@H](Cc1ccccc1)N2 82205352 DDTHWLKCTVZNRA-IBGZPJMESA-N 416.481 2.610 30 1 HFEF COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4cccnc4)C[C@@H]23)cc1 95874615 VBSZYNMAIGBPDS-SDHOMARFSA-N 405.542 2.504 30 1 HFEF N#Cc1ccc(Cn2cncc2C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1 27626491 PYGSHYQAJSQYLX-UHFFFAOYSA-N 419.872 2.945 30 1 HFEF COC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40575623 AROMYTJMBCYGNX-ZIAGYGMSSA-N 424.222 2.795 30 1 HFEF COc1ccc(/C=N/c2nc(NC3CC3)c3ncn([C@@H]4C=C[C@@H](CO)C4)c3n2)c(O)c1 40762591 QFZPDZKVRTUTOK-CHCNMSLMSA-N 420.473 2.975 30 1 HFEF O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 95797637 CGJYCSXOBHKING-ZDXQCDESSA-N 415.493 2.651 30 1 HFEF N[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1 26655479 HDTLIPGODNAYEM-OAQYLSRUSA-N 412.467 2.612 30 1 HFEF CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]21CO1 238769202 KQEOKUJOWVGWDX-BVNLLZHESA-N 424.490 2.742 30 1 HFEF CNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587882928 ODELDRLDSXSGDK-UHFFFAOYSA-N 420.252 2.972 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1CO)OCC(=O)N2 587885912 GQARPIBUHFSLPO-UHFFFAOYSA-N 419.264 2.527 30 1 HFEF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cccc(C#N)c2)C1 1772573173 WDCSNTMEYAUKHZ-AWEZNQCLSA-N 420.473 2.579 30 1 HFEF CC(=O)OC[C@@]1(COC(=O)c2ccccc2)O[C@@H]1C=CCOC(=O)c1ccccc1 2356683442 VLJXAFYYXGWQHV-OFNKIYASSA-N 410.422 2.957 30 1 HFEF N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cnc2ccccc2c1 82064721 WYEKYHKOEXFESP-FQEVSTJZSA-N 404.495 2.906 30 1 HFEF C=C1[C@H]2C(=O)[C@]3(C)C=C4C(=O)OC[C@]14[C@@]1(CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@]21O)C3 1857762051 PVPGSCDIOLQZOG-SGZWCBMCSA-N 408.494 2.934 30 1 HFEF N#Cc1ccc(Cn2cncc2CCN[C@H]2CCN(CCc3ccccc3)C2=O)cc1 13863854 ZFIIDVFVNVOHRN-DEOSSOPVSA-N 413.525 2.779 30 1 HFEF CN(C)C=NC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)N=CN(C)C 84597532 QYWXMBFQEPTRMI-UJKMTWAASA-N 402.498 2.743 30 1 HFEF S=C(NN=C(c1ccccn1)c1ccccn1)N1CCN(c2ccccc2)CC1 169352283 SZECUWLSZHHIFH-UHFFFAOYSA-N 402.527 2.926 30 1 HFEF C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccc(OC(F)(F)F)cc2)c(=O)c1=O 1857650944 WFKNHSZTAURQLQ-SNVBAGLBSA-N 415.368 2.791 30 1 HFEF COc1cc(=O)oc([C@](C)(O)C=C(C)[C@H](O)C(C)=C[C@]2(C)O[C@H](C)[C@@]3(C)O[C@@H]23)c1C 2356794260 LCCPPRXJAQXPDH-HIILQYAKSA-N 420.502 2.753 30 1 HFEF CC(=O)NCCNc1ncc(C(=O)NCC2CCCCC2)c(-c2ccc(C#N)cc2)n1 82154682 ZNAUXVWEPXBXPC-UHFFFAOYSA-N 420.517 2.873 30 1 HFEF CC(C)(C)NC(=O)O[C@]12C[C@H]3C[C@H](C[C@@](NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2 103259463 SUVQBYJBBFPFKJ-AWTYYCOISA-N 402.539 2.707 30 1 HFEF C#CCOC[C@@H]1C[C@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 169685036 HJCQPQSBWJALDF-PDMYEVDPSA-N 409.526 2.789 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356635100 RZPYEYZQYKEIDA-WTGUMLROSA-N 404.459 2.553 30 1 HFEF CC=CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2 2356710813 VNQRSFQBEKLVHZ-XMSQKQJNSA-N 400.427 2.745 30 1 HFEF COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1 14946185 WKJFLAJZSWRICW-FOKLQQMPSA-N 422.470 2.674 30 1 HFEF C[C@@H](O)CNC(=O)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 72175032 ZMUYCMQMGUIJJY-CYBMUJFWSA-N 410.437 2.591 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\COC(=O)C(C)C)[C@@H](O)C[C@@H]12 156902275 MJJQKBCJQVWLDX-CLKUHKAVSA-N 420.502 2.880 30 1 HFEF biogenic C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)[C@@H]12 238756404 YVJSZKDPVQXXIH-WMLUSPTLSA-N 406.475 2.775 30 1 HFEF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 586959247 PKGFWNLKHKICFJ-INIZCTEOSA-N 421.276 2.666 30 1 HFEF CC1=CC[C@H](O)C=CC(C)=C[C@H](NC(=O)[C@H](C)O)[C@H](C)C(=O)C(C)=CC[C@@H](O)C=C1 2356681520 WNPBZRKAWLYSOP-YFNVTMOMSA-N 417.546 2.524 30 1 HFEF CC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1 29127261 YJSYFCHNFUBPQY-VQTJNVASSA-N 421.497 2.970 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)C(=O)O)c(F)c1 587894362 GMVUHYJOPQCNMG-SFHVURJKSA-N 410.228 2.961 30 1 HFEF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccccc1)C(=O)NO)C(C)(C)C 3821458 NSRKIPODZNWSLP-IXDOHACOSA-N 423.579 2.592 30 1 HFEF C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@H]4CCC(C)(C)[C@H]([C@H]5OC(=O)O[C@H]5[C@H]2O1)[C@@]43C 27443056 DIWBUBDTBNPGBY-LJGFSSDLSA-N 406.431 2.923 30 1 HFEF COCCc1sc(S(=O)(=O)/N=C(\O)Nc2cc(SC)cc(N)n2)cc1C 71341363 HAFPBJXRPVPNLP-UHFFFAOYSA-N 416.550 2.659 30 1 HFEF NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccnc3)CC2)c(C(F)(F)F)c1 95557007 GQLSQBMTTDVNKW-UHFFFAOYSA-N 419.407 2.534 30 1 HFEF CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587896840 VUMJSXJSTYAJSM-UHFFFAOYSA-N 421.305 2.979 30 1 HFEF N#Cc1ccc(=NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH]c1 1857767137 DNTZREPFMJCBAO-UHFFFAOYSA-N 410.421 2.659 30 1 HFEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)[C@H](C)[C@H]2C=CC(=O)[C@]12C 2356474022 ZLWAKVSCBOOWRI-BSTSDFLDSA-N 416.470 2.551 30 1 HFEF CC(=O)C(=NNc1n[nH]c(C)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O 84731748 TYYUHBQGKLNYIZ-GHVJWSGMSA-N 422.449 2.877 30 1 HFEF C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCCC2CCCC2)cc1 85592262 DWBSSYQWSLGWDJ-SJSRKZJXSA-N 420.546 2.979 30 1 HFEF biogenic,in-vitro COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)cc1O 587878279 VWHQVPBMMKCABO-UHFFFAOYSA-N 408.237 2.902 30 1 HFEF CC(C)Oc1n[nH]c(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880285 IQHNTBGUODTAGH-UHFFFAOYSA-N 410.257 2.912 30 1 HFEF COc1ccc(Cl)cc1C#Cc1cc(S(N)(=O)=O)cc(Br)c1N 587918126 BQLOJOGDCMOWRY-UHFFFAOYSA-N 415.696 2.741 30 1 HFEF CN(C)C1=C(C2=C(N(C)C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O 1772649642 LGYIIMYMFARREY-UHFFFAOYSA-N 400.434 2.776 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(=O)[C@H](C)CC)[C@H](O)[C@@H]12 2356377656 HYXLSBJETSSGIC-YKWZBALSSA-N 406.475 2.631 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21 2356491444 IQTUMZPQDFIKPO-TXXUCJGISA-N 404.459 2.937 30 1 HFEF CC[C@@H](C(=O)O)N1Cc2sc(C#Cc3ccc(N(C)C)cc3)cc2S1(=O)=O 95603142 IBACCBWOEGUMMV-INIZCTEOSA-N 404.513 2.581 30 1 HFEF CC[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1 101278179 UKXRVRRXPZHJDO-MRXNPFEDSA-N 418.453 2.868 30 1 HFEF C#CCOc1ccc(-c2ccc(C(=O)N3CCC[C@H](NS(=O)(=O)C=C)C3)o2)cc1 621485986 XKXTVBVXDMLDCA-KRWDZBQOSA-N 414.483 2.626 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@H](OC(=O)[C@H](C)CC)[C@@H]12 2356626195 OMUSVNQSNRWZNN-NJBWUTIFSA-N 406.475 2.631 30 1 HFEF CN(C)/C=N\C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)/N=C\N(C)C 101031805 QYWXMBFQEPTRMI-YJNANJNHSA-N 402.498 2.743 30 1 HFEF C=CC[C@]12C=C(OC)[C@@H](OC(C)=O)[C@](OC)([C@H]1O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C 238765588 ONMNNFHHDGPQPH-RLQDOQFBSA-N 416.470 2.933 30 1 HFEF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)OCC(=O)N1CC#CC=CC#CCC1 253651928 SERJTBVQNWOZKO-OAQYLSRUSA-N 408.498 2.892 30 1 HFEF NS(=O)(=O)c1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896307 OOIWMIPVGLPHDQ-UHFFFAOYSA-N 411.310 2.546 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncsc1C1(O)CCNCC1 587898659 KGJZKXREVALPOF-UHFFFAOYSA-N 424.353 2.731 30 1 HFEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O 2356572881 RNYUTVWIONIUFX-ACUMVDNASA-N 418.530 2.718 30 1 HFEF N#C[C@@H]1C[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 84672236 PPBDKFUHZARRNW-COPLHBTASA-N 423.844 2.687 30 1 HFEF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)cc1 95897448 BYRAUYRNNUGPGD-VSKRKVRLSA-N 403.482 2.644 30 1 HFEF C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O 473198714 VLVUTDRUCRXHBN-BFDNRIHSSA-N 412.509 2.838 30 1 HFEF C[C@]1(CN2CCc3nc(-c4ccc(C#N)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 1857551645 LAJGSBTXNZZOBK-QFIPXVFZSA-N 416.441 2.934 30 1 HFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 1857580670 KPNIDZCPPLWNTK-ZUXMJGNMSA-N 416.514 2.519 30 1 HFEF CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2 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Cc1cc(C)nc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@H]3[C@H]2F)c1 52636772 MGKZSHJISJEAIR-RBUKOAKNSA-N 401.413 2.996 30 1 HFEF CCOC(=O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1 587885483 KKZHJTCNSHRAMB-UHFFFAOYSA-N 408.285 2.772 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CNCCN2)s1 587897673 OQXWTGKFFZAQLI-KRWDZBQOSA-N 408.354 2.999 30 1 HFEF COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccccc5)[C@@H](C2)N(C)CC[C@@]314 169373116 WDAAUERVVKFOCP-OYYPCOLYSA-N 404.466 2.728 30 1 HFEF C[C@@H]1CS[C@@H](COc2ccc(C#N)cn2)CN1C(=O)c1ccccc1-n1nccn1 207387363 IFIYAXHNJYIDQA-NVXWUHKLSA-N 420.498 2.559 30 1 HFEF O=C1C=CC(=O)c2c(I)ccc(I)c21 1857746556 SNUSZNONLJBZHX-UHFFFAOYSA-N 409.948 2.831 30 1 HFEF COc1ccc([C@@H]2Nc3nc(OC)n(C)c(=O)c3NC3=C2C(=O)c2ccccc23)cc1 42922879 KLJOGQVFFUZKTP-KRWDZBQOSA-N 416.437 2.984 30 1 HFEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)C[C@@H](O)CO)c(OC)c1 43443367 ATLRDMQJEUDMBI-MOPGFXCFSA-N 411.539 2.545 30 1 HFEF CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21 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C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)O[C@]2(O)CC1=O 2356338030 KOZUXOZTQZOISI-DRCSMZGFSA-N 404.459 2.969 30 1 HFEF CC1=C[C@H](CNS(C)(=O)=O)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356453653 GCDAPAPRTQHAPD-PWRODBHTSA-N 417.575 2.968 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C=C[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356483827 ZEOMKAKQYBAFHV-FNIAAEIWSA-N 404.459 2.551 30 1 HFEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC=C(C)[C@H](O)C1 2356603955 QPABIZMBQKAQNF-GRWJBRFTSA-N 424.534 2.833 30 1 HFEF O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)NO 13604339 BIECCPGDOKPGCF-FARCUNLSSA-N 421.272 2.663 30 1 HFEF C=C[C@H](O)C#CC#C/C=C/[C@H](OC)[C@H](OCCCCC(=O)OC)[C@H](O)CCCCC 14918810 LCCGCXCFZHBCJT-MEHDVEAQSA-N 420.546 2.781 30 1 HFEF in-vitro CCCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(C#N)cc2)n1 82158736 VQGZRGKPWGJECN-UHFFFAOYSA-N 406.490 2.532 30 1 HFEF CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccc(C#N)cc3)cc1)[C@H](CO)N2C(C)=O 95667871 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C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)C1 82160130 GORKIIRQWJCEOQ-IAGOWNOFSA-N 405.502 2.970 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 523041401 UFMWNKSTHHWNTD-JWMGNVCUSA-N 406.475 2.871 30 1 HFEF biogenic C=C1C(=O)O[C@@H]2C=C(COC(=O)C(C)C)CCC=C(COC(=O)C(C)C)[C@H](O)C[C@H]12 2356623865 MJJQKBCJQVWLDX-VAMGGRTRSA-N 420.502 2.880 30 1 HFEF C/C(=N\NC(=S)NNC(=S)Nc1ccc(Br)cc1)c1ccccn1 13650673 PLRAKQJJYGZNGQ-VXLYETTFSA-N 423.365 2.934 30 1 HFEF C=CCOC(=O)NCCSc1nc2ccc(NC(=O)CNC(=O)OC)cc2s1 45255559 AAUSILOBUBMNPG-UHFFFAOYSA-N 424.504 2.595 30 1 HFEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@H]4CCS(=O)(=O)C4)ccc3c2)cc1 584629732 NCQVEACMGYDASM-INIZCTEOSA-N 407.451 2.816 30 1 HFEF C[C@H](CCOc1ccc(CCNC(=O)C=C[S@](C)=O)cc1)C1=CC(=O)C(C)(C)O1 2356516150 NRJOSORSQSYXRT-BCOMRZATSA-N 419.543 2.904 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12 2356560798 GNIAWQVTXAZHNK-ZCNNSNEGSA-N 404.459 2.554 30 1 HFEF 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420.546 2.781 30 1 HFEF CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N 40874434 LJVFBQDICZWIMG-KSZLIROESA-N 402.926 2.585 30 1 HFEF COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)c1 64514106 TZGLGDNNNMVJMI-JOCHJYFZSA-N 413.424 2.916 30 1 HFEF N#C[C@H](Cc1ccc(-c2cccc(C(N)=O)c2)cc1F)NC(=O)C12CCC(CC1)CN2 169710028 YBQSDADTRJHWJH-QOTJCZOLSA-N 420.488 2.675 30 1 HFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1cc3c(O)nc(O)nc3nc12 587561718 VIOAZYRPLBUPMP-ROMPSYOASA-N 421.497 2.952 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]21 2356522609 MYBBEYDOCCGANV-SUQDKLLUSA-N 402.443 2.593 30 1 HFEF Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(N)=O)ccc4[nH]1)C3=CC2=O 27703692 JXHSRODBLVZYRD-AMXDTQDGSA-N 401.426 2.789 30 1 HFEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](C(C)C)C(=O)N3[C@H]1N(C(=O)CC)c1ccccc12 2356548706 BBDIFTVRYQWOJP-NAOSLSSXSA-N 409.530 2.975 30 1 HFEF 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C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(Cl)(Cl)Cl 10450336 NHLAYSQOUZICRA-SSDOTTSWSA-N 410.106 2.693 30 1 HFEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@@H]2OC(=O)C(=C[C@@H]1O)[C@H]2N(C)C 254141769 DOCIQYRCMKIGGP-VEUDBZIBSA-N 415.486 2.617 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(OC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356571119 JEDDPNVGDBMWKG-NMDUOAPPSA-N 404.459 2.839 30 1 HFEF CC1=N/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103187959 DBHKALRVGYHMNZ-ZSZRBZNDSA-N 422.470 2.958 30 1 HFEF CC[C@H]1C(=O)OC[C@H]1Cc1c[n+](C/C(=N\O)c2ccc(Br)cc2)cn1C 169339266 FYSBQDMGMBGKPC-JWXGAITFSA-O 421.315 2.695 30 1 HFEF CC(=O)OCC1=C[C@H](O)[C@@]2([C@@H](O)/C=C(C)/C=C/C=C(\C)CCC=C(C)C)O[C@H]2[C@H]1O 238745756 NDCFIPJZZPUYCA-OSQLAUHKSA-N 418.530 2.905 30 1 HFEF NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc(F)cc4)n3)sc2c1 299819635 AXXWWYHZBZVCMD-DNTJNYDQSA-N 417.447 2.744 30 1 HFEF COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3nc(F)ccc13)C2=O 1772588127 RPBJHBMJXPTLDV-ZDLGFXPLSA-N 408.433 2.732 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCC[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356608787 HRVXBPPNIAYERQ-GHDARCQNSA-N 406.475 2.777 30 1 HFEF CC(=O)O[C@@H]1C[C@@H]2C(OCC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2 2356640136 PVKOJQHHDYMUEI-AFSNDHJISA-N 424.490 2.742 30 1 HFEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](O)(CCNC(=N)NC)[C@H]2C1 2356739174 GVGSJJACLILKTL-SZAWYWIZSA-N 407.599 2.536 30 1 HFEF CC(=O)Nc1cc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887424 MZNVEKDXQUPZDA-UHFFFAOYSA-N 420.252 2.755 30 1 HFEF C=C1CC(=O)C=C(C)[C@H](OC(C)=O)[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(C)=CC)C1 2356376033 MCYPBQXWDVIQEF-LWYYNNOASA-N 402.443 2.759 30 1 HFEF C=CC[C@@]12C=C(OC)[C@H](O)[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2OC(C)=O 2356485363 DEBQQEAOJZMAHW-YWRILDCISA-N 416.470 2.933 30 1 HFEF C=CC[C@@]1(O)C([C@H]2C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)=Nc2ccccc21 169692432 PKKFWOQQBGRBQF-RXVVDRJESA-N 411.483 2.523 30 1 HFEF 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COc1ccc2c3c1O[C@H]1C(=O)C=C[C@]4(N(O)c5ccc(F)cc5)[C@@H](C2)N(C)CC[C@]314 253664070 KPWNSVJFPRHQHF-DLTYFMDKSA-N 422.456 2.867 30 1 HFEF Nc1nc(O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1 587886960 XGKWZVRDXADSEX-UHFFFAOYSA-N 401.253 2.935 30 1 HFEF CCOc1ccc(-c2nc(C(=O)NO)c3nc(O)n(-c4ccccc4OC)c3n2)cc1 1857545066 GMFRXKZUYKLXDC-UHFFFAOYSA-N 421.413 2.714 30 1 HFEF CC1CCN(c2cc(N3CCN(C)CC3)cnc2NC(=O)c2ccc(C#N)o2)CC1 29039502 LLMXYGNWHKKVNI-UHFFFAOYSA-N 408.506 2.787 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)C(C)=CC)C[C@H](OC(C)=O)[C@H]12 2356542631 ADTBMZQXGAKNHO-ZCNNSNEGSA-N 404.459 2.554 30 1 HFEF C[C@@H]1CCC[C@@H]2O[C@@H]2C=C[C@H](O)C[C@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1 2356592587 CZLKSWQTORVBNM-LAAXVVMPSA-N 418.530 2.903 30 1 HFEF CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc2C1=O 221930017 OPAUEZURZALIRI-SQMWVJLWSA-N 414.509 2.631 30 1 HFEF O[C@@H](CO/N=C/c1ccc(OC(F)F)c(OC2CCCC2)c1)CN1CCOCC1 473134354 HOXHVATUHQBKTK-PLVXZXGYSA-N 414.449 2.653 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356520173 CQQYXDCCHDXYPR-FYQPLNBISA-N 404.459 2.553 30 1 HFEF CC1(C)NC(=N)NC(=N)N1OCCOc1cccc(C(=O)/C=C/c2ccccc2)c1 1772628488 AYAVEBPLSLPUBI-VAWYXSNFSA-N 407.474 2.994 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 2356650643 LWZYMJJNHHRHQH-YGHPHNMRSA-N 406.475 2.634 30 1 HFEF N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4csnn4)CC3)C2)c1 4238014 URDBRKILYRKADX-UHFFFAOYSA-N 410.503 2.960 30 1 HFEF Cc1cccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)n1 59261298 PDSIRNRALJVZPA-UHFFFAOYSA-N 402.454 2.759 30 1 HFEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@@]3(C)[C@H](O)C/C=C(\C)C(=O)O)C1=O 83923627 JJZAZDAEVNRFGT-RFZPVSHXSA-N 416.426 2.512 30 1 HFEF in-vitro C=C[C@@H]1O[C@]1(C)c1cc(=O)c2c(CO)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O 214660977 AJZFEBJQAMXICU-WNSKOXEYSA-N 404.374 2.566 30 1 HFEF C[C@H](CO)C1=C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 2356818799 DWQITYXXLSIYTI-IILDFITFSA-N 418.574 2.766 30 1 HFEF CCOC(=O)[C@H](C)/N=C1\CCN(C(=O)[C@@H](C)CS)[C@H]1Cc1ccc(OC)cc1 43011408 PZWHURODFYXCPJ-YGCFNKDHSA-N 406.548 2.797 30 1 HFEF CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCC2)[C@@H]1CO 95795578 DEPSJGHZJKVPFC-OYDLWJJNSA-N 401.510 2.982 30 1 HFEF CC(=O)N1[C@H](CO)[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)C12CN(C(=O)C1CC1)C2 95796617 QRUIMFSAEGDYOH-PKTZIBPZSA-N 415.493 2.523 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(N2CCNCC2)n1 587897664 OBPGEFMOWHTJHN-UHFFFAOYSA-N 409.342 2.570 30 1 HFEF CO[C@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C#N)cc3)N2C1 96940502 RBIOJLHJZJIFRI-YFNVTMOMSA-N 419.456 2.643 30 1 HFEF Cc1ccc([C@H]2C[C@@H]2COc2nc(N)nc(NCc3nnc(C)s3)c2C#N)nc1 205787304 YETFMBYLZZBYOX-OLZOCXBDSA-N 408.491 2.588 30 1 HFEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C(=O)OC)[C@H]1CCC1=C[C@@H](O)OC1=O 238739546 ITAHZIHVJCUBKP-HSDNQCAASA-N 406.475 2.673 30 1 HFEF Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1N1CCCC1 587889888 DSDWFVXPEOLQRO-UHFFFAOYSA-N 404.301 2.676 30 1 HFEF C[C@H](O)[C@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696144 KFCPRGUQBHYLIG-FJVYXFCJSA-N 408.351 2.939 30 1 HFEF C[C@H]1CC(C)(C)OB(c2ccc([C@@]3(C)N[C@H](C(=O)O)Cc4cccc(F)c43)cc2)O1 962897520 CYSRYXXMGQCVSM-FKHUDQKESA-N 411.282 2.987 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)C[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 2356596435 LEXWUGMNKNPDEI-JYEMYBHOSA-N 404.459 2.793 30 1 HFEF C#CCNC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@H](CCCO)[C@@H](OCC)O1 13656516 PUFBNGSCFKCFKW-ZWOKBUDYSA-N 422.319 2.948 30 3 HFEF NC/C(O)=N/c1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 28116727 VVLQSHIUIYJGEW-UHFFFAOYSA-N 402.418 2.523 30 1 HFEF CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](/C(O)=N/c3ccccn3)C(C)C)ccc21 33834484 JUTOTQMXJWZENB-LJQANCHMSA-N 416.503 2.582 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 299806904 GNIAWQVTXAZHNK-CNVJEGLKSA-N 404.459 2.554 30 1 HFEF O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccsc32)cc1 1857558336 VKPWNCIKBOEMOP-UHFFFAOYSA-N 421.478 2.635 30 1 HFEF COc1ccc(C(=O)O[C@@H]2C=C(C)C(=O)[C@H](O)[C@]3(C)CC[C@](O)(C(C)C)[C@@H]23)cc1 2356648486 CLKMREYCHDRADN-NCFYAPQQSA-N 402.487 2.914 30 1 HFEF CC1(C)CC(O)=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)/C(=N/CC(=O)O)C1 8542793 HYEWXLJKCCLXOQ-HZHRSRAPSA-N 412.442 2.790 30 1 HFEF COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@H]3C[C@]123 26291781 RSEYEOIXAJWUQV-SFDCACGMSA-N 417.421 2.785 30 1 HFEF COc1ccc(S(=O)(=O)[C@H](CCCc2ccccc2)CC(=O)NO)cc1OC 29398547 YFSKDXWVNPXSTG-MRXNPFEDSA-N 407.488 2.765 30 1 HFEF C=CCN1C(=O)N[C@@H]2c3ccccc3O[C@@]1(COCc1ccc(OC)cc1)[C@@H]2CO 95783719 UXPPQHJEFMTORZ-LSWJPFSZSA-N 410.470 2.862 30 1 HFEF CO[C@H]1CC2(Cc3ccc(-c4cccc(C#N)c4)cc3[C@]23N=C(N)N(C)O3)C[C@H]1OC 141870465 WGLDRGVBLRCVPG-UNOLLAJISA-N 418.497 2.936 30 1 HFEF O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(Cl)c2)CC1)NO 28970100 CAEWBIZXRBQXKA-UHFFFAOYSA-N 406.891 2.931 30 1 HFEF C#CCOc1ccc(CCNC(=O)[C@H](COc2ccc(C)cc2)OCC#C)cc1OC 29126594 BKDSGFUYSZGWLE-DEOSSOPVSA-N 421.493 2.772 30 1 HFEF COc1ccc(OC)c(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@H]2O)c1 40753633 LLQYRPXKTIWUIP-MRXNPFEDSA-N 400.427 2.974 30 1 HFEF CC(C)c1nnc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)o1 169320873 JAGTXSICFYWLJE-OAHLLOKOSA-N 420.477 2.544 30 1 HFEF C[C@@H]1CO[C@@H]2C(CNc3ccc(Cl)cc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32 169363432 VWANPFHTTYIZCK-XVWMFJGMSA-N 404.825 2.925 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)/C(C)=C/C)[C@H](O)O[C@@H](OCC)[C@@]3(C)C[C@@H]12 238737805 SCGORKFDSUOYRL-FZDMHKJBSA-N 408.491 2.726 30 1 HFEF Nc1nc2cc(C(=O)O)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587889901 FGDMOJUSUGNUQB-UHFFFAOYSA-N 418.236 3.125 30 1 HFEF C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC2CCCC2)cc1 2356455041 DWBSSYQWSLGWDJ-QWQGWLCTSA-N 420.546 2.979 30 1 HFEF C#CCN([C@H](C(=O)OC)[C@@H](C)CC)S(=O)(=O)c1ccccc1Br 96019426 AYDUQROPUJCLMK-WFASDCNBSA-N 402.310 2.661 30 3 HFEF C#CCOC[C@H]1C[C@]23CC[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 96172364 HJCQPQSBWJALDF-HDAVKVNMSA-N 409.526 2.789 30 1 HFEF CC(C)=C[C@@H](C)C[C@@H](C)/C=C/C(=O)NC1=C[C@](O)(CCCCC(=O)O)[C@H]2O[C@@H]2C1=O 100305450 PZLHSEIQCKXDHC-PRCGEAFOSA-N 419.518 2.897 30 1 HFEF in-vitro CNC(=O)COc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878789 ADUOWGBDSOMUTC-UHFFFAOYSA-N 405.281 2.829 30 1 HFEF COc1cc(OC)c(/C=C/C(=N/NC(N)=S)c2nc3ccccc3[nH]2)c(OC)c1 1857597500 QHJPXFRRKLPGCH-UFTOLZQXSA-N 411.487 2.839 30 1 HFEF COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN(C)CCO 1857630966 WEPPBDTVBPRVDJ-UHFFFAOYSA-N 407.474 2.947 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12 4098089 WTROTTYFRJDSKY-QKGVNLGISA-N 404.459 2.553 30 1 HFEF biogenic,in-vitro N/C(=N\CC[C@H](c1cccc([N+](=O)[O-])c1)c1ccccn1)NCCCc1c[nH]cn1 13816170 GXPSTMRVFIQFSJ-LJQANCHMSA-N 407.478 2.772 30 1 HFEF COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CNCCOC)ccc21 40423808 DJTISDBBSCGIQS-UHFFFAOYSA-N 421.501 2.933 30 1 HFEF O=C(NO)c1ccc(CN2C(=O)c3ccc(-c4ccccc4)cc3S2(=O)=O)cc1 473098023 FDXHLANBOWEQDC-UHFFFAOYSA-N 408.435 2.817 30 1 HFEF CCc1[nH]c(=N)[nH]c(=N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC 584905708 KQGRJTMRAQWNLV-UHFFFAOYSA-N 402.454 2.832 30 1 HFEF in-vitro Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586931000 YQKMBOBFVIQBNS-UHFFFAOYSA-N 410.377 2.988 30 1 HFEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12 586947103 SNKJFEXUAJCZIN-GFCCVEGCSA-N 417.878 2.607 30 1 HFEF COc1c2c(cc3c1[C@H](C#N)[C@@H]1COC(=O)[C@@H]1[C@H]3c1ccc3c(c1)OCO3)OCO2 2356338687 BLNRXJFJIJOONY-RLHHIGHOSA-N 407.378 2.694 30 1 HFEF CC(C)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)NC4CCCCC4)CC(=O)N3[C@H]2CO)cc1 95869427 LYGQONVPQRSKQE-GPXNEJASSA-N 423.557 2.707 30 1 HFEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCOCC3)c(O)c1)CO2 1772608294 CZGUOSSZFNZNET-RQZCQDPDSA-N 411.454 2.900 30 1 HFEF COc1cc(C=CC(=O)c2c(OC)cc3c(c2O)OCO3)c(O)c(OC)c1OC 2356340142 ILKANIJAWAXWLU-UHFFFAOYSA-N 404.371 2.757 30 1 HFEF C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OC 2356688625 GZJPAFQOCRUACX-AYHOJDIRSA-N 404.503 2.628 30 1 HFEF CC(=CC(=O)OC(CO)CO)CC[C@]1(C)[C@H](C)[C@H](O)C[C@]2(C)C(C)=CC(=O)C[C@H]21 2356741115 LJSOFHGHQRSIHG-IHWDNLPISA-N 408.535 2.558 30 1 HFEF O=C1C=CC=C/C1=C1\NNC2=C1[C@@H](c1cccc(Cl)c1)N(C[C@@H]1CCCO1)C2=O 100610129 XMUWDAHTPPPUDI-GSZXWKIDSA-N 409.873 2.713 30 3 HFEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@H]1CN(C)C 95702240 WVBCGRMEJLYELY-SPEDKVCISA-N 413.562 2.795 30 1 HFEF COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)cc1 299863174 OSGZNGUBZAZKNT-BJKOFHAPSA-N 405.450 2.931 30 1 HFEF CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@]12CO2 33785053 PHHROXLDZHUIGO-VDWMVFLBSA-N 424.490 2.742 30 1 HFEF in-man CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@H]23)cc1 95869527 FXJJHOBZIRWJLH-CQOQZXRMSA-N 408.542 2.772 30 1 HFEF O=C(C1CC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1 95873209 AKANALHKLDMXQN-HJOGWXRNSA-N 422.569 2.504 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 95909283 FKBYLKGHMBGEOZ-BTRIWUJISA-N 404.459 2.792 30 1 HFEF biogenic,in-vitro CC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 169302427 LIANULVIDWJCFL-LFYFAGGJSA-N 400.515 2.790 30 1 HFEF CCOC(=O)[C@H](C)/N=C1\CCN(C(=O)[C@H](C)CS)[C@@H]1Cc1ccc(OC)cc1 169364013 PZWHURODFYXCPJ-WUWIUUOASA-N 406.548 2.797 30 1 HFEF Cc1cc(CN2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@H](C#N)C2)no1 220640220 SVUXNTNMACZDFE-AUUYWEPGSA-N 423.452 2.748 30 1 HFEF O=C(O)CNC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882976 QFSOFYPMSXSCOZ-UHFFFAOYSA-N 419.264 2.518 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCC=C(COC(=O)C=C(C)C)[C@@H](O)C[C@@H]12 2356464401 INQXSYVVRWDKAH-SLFFLAALSA-N 404.459 2.554 30 1 HFEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](CC)N2 82208124 AQKDNXKNXCEILV-KRWDZBQOSA-N 404.470 2.930 30 1 HFEF N#C[C@H](Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)NC(=O)[C@H]1NC2CCC1CC2 169709123 DJKSTDKRJHBEOC-QJWFJBDNSA-N 402.498 2.534 30 1 HFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 5551756 FYQNQFMORXEBJI-CXCPWGPESA-N 408.491 2.841 30 1 HFEF biogenic N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3F)cn2)c(F)c1 149915826 VXFXDCMXMUYDRU-HXUWFJFHSA-N 409.396 2.935 30 1 HFEF C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(C)=O)/C(C)=C/CC[C@]1(C)O[C@H]21 238763269 LVSYJPJJICOXAF-PXGBKAIDSA-N 404.459 2.792 30 1 HFEF COc1ncnc2c1c(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)cn2C 587888382 LSTQOMLPJNNRES-UHFFFAOYSA-N 403.269 2.994 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(C)C=C[C@@](C)(C[C@@H](OC(=O)CC=CCOC(C)=O)[C@H]12)O3 2356658096 FRRSXBTXADJMNV-YPBQMLHOSA-N 416.470 2.959 30 1 HFEF COC(=O)C=C(COC(C)=O)C[C@@H]1[C@H](O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]21 2356570981 BTGFPAHDTFCJGS-CYGRWCECSA-N 404.503 2.988 30 1 HFEF CC1=C(C(N)=O)[C@H](c2ccc(C#N)cc2)N2NC(SCc3ccccc3)=NC2=N1 473136323 PWITVZHQRLVBMC-SFHVURJKSA-N 402.483 2.838 30 1 HFEF NC(=NO)c1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=NO)c2ccccc2-3)c1 299814455 HUIHLSDJNYBMSR-UHFFFAOYSA-N 408.439 2.789 30 1 HFEF C=CCN1C(=O)[C@@H](CC(=O)NCCCOC)[C@]2(C(=O)OCC)CCCCCC=C12 203464752 QIJVAOKHQIVRPU-VGOFRKELSA-N 406.523 2.571 30 3 HFEF COc1ccc(OC)c(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@@H]2O)c1 40753631 LLQYRPXKTIWUIP-INIZCTEOSA-N 400.427 2.974 30 1 HFEF N#Cc1nc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2nc1C#N 587002707 YQIOQKUPFAZYKG-OWOJBTEDSA-N 409.203 2.800 30 1 HFEF CC(=O)[C@H]1CC(=O)[C@@]2(C)[C@]1(C)CC(=O)[C@@]13O[C@@]12C(=O)C[C@H]1C(C)(C)C(=O)CC[C@@]13C 2356563029 NZNMCSYRDNCBPL-MABSRCJWSA-N 414.498 2.642 30 1 HFEF COc1ccc([C@H](C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 13735671 YYFKNFYWBTWCBB-BKTGTZMESA-N 403.500 2.862 30 1 HFEF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCC(C)CC1)C(C)(C)C 28766601 PWLHPFHFBANNHA-KWXGJIJISA-N 411.587 2.874 30 1 HFEF COc1cc([C@H](C)[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)ccc1O 253632955 JPPOVCVCMLFFCR-AFAVFJNCSA-N 419.499 2.568 30 1 HFEF CC#Cc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587953580 MUUWRQBYDZPKPX-UHFFFAOYSA-N 401.514 2.977 30 1 HFEF COc1ccc(N2CCN(Cc3cc(N(C)CCN(C)C)ccc3C#N)CC2)cc1 1911576718 FDDHBHSCYPSSCE-UHFFFAOYSA-N 407.562 2.887 30 1 HFEF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C=O)Cc1ccccc1 27897528 KJQGKLXPJNUSSM-MJGOQNOKSA-N 422.934 2.569 30 1 HFEF COc1ccc(C[C@](C)(NC(=O)OCc2ccccc2)C(=O)NCC#N)cc1OC 82065726 OXAGEALASBDYTH-QFIPXVFZSA-N 411.458 2.571 30 1 HFEF COC1=C(c2ccc(OC)c(OC)c2)O[C@H]2C(OC)=C(OC)C(OC)=C(O)[C@H]2C1=O 85646352 QRSBGMNHTSFZPB-CXAGYDPISA-N 420.414 2.537 30 1 HFEF biogenic,in-vitro Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1cc(F)ccc1F 98085403 IULCSBYTXGOZRO-ZVBGSRNCSA-N 414.397 2.842 30 1 HFEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@]1(CCCN(C(=O)c3ccccc3)C1)O2)NO 116484378 VCYYDBQABSJZFI-LBQODKDLSA-N 406.438 2.845 30 1 HFEF Nc1cnn(-c2ncccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880283 IPSTYVRASJPCNJ-UHFFFAOYSA-N 400.269 2.867 30 1 HFEF N=C(N)c1ccc(NC(=NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1 1772629034 XCDSPNQRHFVDMB-UHFFFAOYSA-N 406.538 2.621 30 1 HFEF C=CCCn1cc(-c2cnc(OCC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O 1857542340 KWYIXQZKANFDQR-UHFFFAOYSA-N 422.485 2.839 30 1 HFEF C=C1CC(=O)C=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1OC(C)=O 2356433830 WGQBPYNEUIRUFV-MUGJNUQGSA-N 402.443 2.759 30 1 HFEF NC(N)=NC(=O)Nc1cc(Br)c(Br)c(Br)c1 45187222 RYBXVUPXXGVUMR-UHFFFAOYSA-N 414.883 2.779 30 1 HFEF COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6cccc(OC)c6N(OC(C)=O)[C@]15CC2)[C@@H]43 238754907 NASMNRXRONTGEJ-OLKYXYMISA-N 424.497 2.731 30 1 HFEF COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1nccs1 66258389 RCQGDNPNQINBIG-UHFFFAOYSA-N 404.495 2.909 30 1 HFEF COC1=C[C@]23CCN(C)[C@H](Cc4c(Br)cc(OC)c(O)c42)[C@@H]3CC1=O 169318282 HONGQUURKSVDHY-XAEJFWIOSA-N 408.292 2.781 30 1 HFEF Cn1c(O[C@@H]2CCCN(c3ccc(C#N)cc3)CC2)nc(-c2ccncn2)cc1=O 205413990 MICBFJZBVRMJPS-GOSISDBHSA-N 402.458 2.547 30 1 HFEF COC(=O)CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887507 POKZYTXFXSKUMI-UHFFFAOYSA-N 406.269 2.684 30 1 HFEF CC(=O)OC[C@@]1(COC(=O)c2ccccc2)O[C@H]1C=CCOC(=O)c1ccccc1 2356683443 VLJXAFYYXGWQHV-REWPJTCUSA-N 410.422 2.957 30 1 HFEF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C2=C1C(=O)C[C@@](C)(C(=O)OC(C)(C)C)C2 200548349 LJOHZUYMJYPXAQ-GTJPDFRWSA-N 409.479 2.991 30 3 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 4098084 LVPCBECJXWCROK-IYZBVFDJSA-N 404.459 2.551 30 1 HFEF in-vitro CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC[C@H]1C#N 14947821 YRDWJRYCBUZIHL-ACRUOGEOSA-N 408.477 2.506 30 1 HFEF N#Cc1cccnc1NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 43122976 HYUPCNJXAHVNMI-CVEARBPZSA-N 417.435 2.734 30 1 HFEF CNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1N[C@@H](c1ccccc1)[C@H](O)CO 1772611510 ATEXGOLHETZNBF-IRLDBZIGSA-N 417.469 2.563 30 1 HFEF COCCNc1nc(-c2ccc(C(=O)NCCC#N)cc2)nc2c1ncn2C(C)C 14947367 IXMZVTJMZXKFCC-UHFFFAOYSA-N 407.478 2.776 30 1 HFEF COC(=O)c1cccc(COc2ccc(Br)cc2/C=N/NC(=N)N)c1 28888614 UFSDZOOUKAFROJ-ZVBGSRNCSA-N 405.252 2.632 30 1 HFEF CC/N=C(\S)N1CCN(CC/N=C/C2=C(O)C[C@@H](c3ccccc3)CC2=O)CC1 103540365 KTKPQGVWFKTRKY-OZHVRZOASA-N 414.575 2.939 30 1 HFEF N#C[C@@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1 95896223 RNBIWGBJLJYXBE-DNVJHFABSA-N 406.507 2.630 30 1 HFEF CN(C)c1ccc(C(=O)Nc2c(C#N)cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 98084324 RKMZJKBMVYSWNW-UHFFFAOYSA-N 421.373 2.879 30 1 HFEF C=CCC1=C[C@]2(OC)C(=O)[C@@](OC)(C1=O)[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 101299562 JRFQBNCUNXLLQL-SLFNRPLXSA-N 400.427 2.582 30 1 HFEF CC1=C(CCCC(=O)OCO/[N+]([O-])=N/N2CCCC2)C(=O)c2c(O)cccc2C1=O 1857744374 CCOWIHIFJAZANZ-XTQSDGFTSA-N 417.418 2.664 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356506207 FKBYLKGHMBGEOZ-XAUGGJLPSA-N 404.459 2.792 30 1 HFEF N#CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 3377407 RUFAJWRVGHGCSB-SFHVURJKSA-N 417.874 2.778 30 3 HFEF CC(=O)O[C@@H]1C[C@]2(CO2)[C@](O)(CCCc2ccoc2)[C@@]23CCC[C@@](C)(C(=O)OC2)[C@@H]13 2356436422 LKUOWCGIKLFSHE-YQLZSBIMSA-N 418.486 2.787 30 1 HFEF CC(=O)OC[C@H](C)c1c(O)c(O)c2c(c1O)C(=O)C1=C3[C@](C)(CCC[C@@]32C)C(=O)O1 2356471410 WGBSTFDKBHSOOV-YHVBPLDESA-N 416.426 2.925 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)C(=CC)CO)[C@H]12 2356569606 OEDXUXSUBLVBSY-WTGUMLROSA-N 404.459 2.553 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(C)C=C[C@@](C)(C[C@@H](OC(=O)C/C=C/COC(C)=O)[C@@H]12)O3 85510976 FRRSXBTXADJMNV-GIESCONGSA-N 416.470 2.959 30 1 HFEF biogenic,in-vitro C/C(=N\N1CCNC1=O)c1ccc2nnc(C(F)(F)c3ccc4ncccc4c3)n2n1 96169148 AVHRDWXNZALCOR-KKMKTNMSSA-N 422.399 2.562 30 1 HFEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cc(C(=O)O)ncc1Br 587942082 YYOPMIPULBYNPU-UHFFFAOYSA-N 411.208 2.537 30 1 HFEF CC1(C)C(=O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S1(=O)=O 73195570 ABJKBOPGGPGJEM-UHFFFAOYSA-N 418.854 2.952 30 1 HFEF C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1 84689600 SWOVRIONHBWLMV-OAHLLOKOSA-N 410.478 2.768 30 1 HFEF COc1ccc2cc([C@](C)(C=O)CN3CCC[C@H]3C(=O)NCCS)ccc2c1 103284106 XDSZJDJRPZXHFL-UNMCSNQZSA-N 400.544 2.815 30 1 HFEF CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C#N)cc2)n2ccnc2n1 299871451 YOSLFPROBHMAID-UHFFFAOYSA-N 420.458 2.855 30 1 HFEF CC1=C(C(N)=O)[C@@H](c2ccc(C#N)cc2)N2NC(SCc3ccccc3)=NC2=N1 473136322 PWITVZHQRLVBMC-GOSISDBHSA-N 402.483 2.838 30 1 HFEF CCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(=N)N 473136449 RPZSQRUVEMXNJB-MRXNPFEDSA-N 406.575 2.800 30 1 HFEF CO[C@H]1CC[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CC2(C)COC2)C3=O)C[C@@H]1C 473198053 QXXFWNTWBZPZPY-GJIHSXFNSA-N 422.529 2.534 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12 2356515439 PFXCWAMTIBDTQF-CEXWTWQISA-N 418.442 2.647 30 1 HFEF COc1cc(=O)oc([C@](C)(O)C=C(C)[C@H](O)C(C)=C[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]23)c1C 2356794265 LCCPPRXJAQXPDH-OPDUPNJQSA-N 420.502 2.753 30 1 HFEF C=CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1 13910415 YZNRBKWDIOXEAU-FYWRMAATSA-N 421.453 2.692 30 1 HFEF CC(=O)O[C@H]1CC[C@@]2(C)C(=C(O)C(=O)c3c(O)c([C@@H](C)CO)c(O)c(O)c32)C1(C)C 85925764 MJCCDVKRNHYYMN-NHMDRVICSA-N 420.458 2.917 30 1 HFEF Cc1ccc(C(=O)N2C[C@H](Oc3cc(C#N)ccn3)CC[C@H]2C)c(-n2nccn2)c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c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1Cl)CC(=O)O 1857638455 DJOVYMTUUBFKOG-UHFFFAOYSA-N 414.849 2.604 30 1 HFEF NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc(Cl)cc2)C1=O 104011593 YBTADOKSSCFPJM-ZHZULCJRSA-N 402.823 2.506 30 3 HFEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(CO[C@H]2CCCCO2)nn1 40380668 GGXNMMRPIYNPFN-HRAATJIYSA-N 409.442 2.848 30 1 HFEF CN(C)CCCn1c(N)c(-c2nc3ccccc3s2)c2nc(C#N)c(C#N)nc21 653687090 MOQUGMXMAWYDTG-UHFFFAOYSA-N 402.487 2.985 30 1 HFEF C#CCOc1ccc(-c2noc(-c3nnn(-c4cccc(/C(C)=N/O)c4)c3N)n2)cc1 1857648574 IGQKYFPXTAJJLB-DHRITJCHSA-N 415.413 2.777 30 1 HFEF CCCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccc(F)cc4)CC(=O)N3[C@H]2CO)cc1 95866463 CUKAYYLHQUPALW-AOHZBQACSA-N 420.484 2.789 30 1 HFEF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CC4)[C@H]3C#N)cc2)c1 95898189 NDTMOTIIGWPVNE-BDTNDASRSA-N 403.482 2.644 30 1 HFEF Cc1ncc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1 148401395 CYOUZCALCGKRHO-LJQANCHMSA-N 421.892 2.808 30 1 HFEF C[C@H](O)CNC1=C(Cl)[C@@]2(c3ccccc3C1=O)c1ccsc1CCN2C(N)=O 962714023 QHXQBCOWPPSACD-PRWKNARSSA-N 417.918 2.546 30 1 HFEF C=C1OC(=O)C2=C1O[C@H]1C[C@](C)(C[C@H](O)[C@H]1OC(=O)c1ccc3ccccc3c1)C2=O 1772631141 GAOTWGLARBFDNP-OGPHDPQKSA-N 420.417 2.819 30 1 HFEF CN[C@@H]1[C@H]2[C@@H]([C@]3(C)CC[C@H](C(C)(C)NC=O)O3)CC[C@@](C)(C#N)[C@H]2CC[C@]1(C)O 2356836675 LCHHSWAZGRTWLF-PDGIZSMZSA-N 405.583 2.754 30 1 HFEF Cc1ccc(F)cc1C/C=N/n1ccc(C)c(CC(=O)NCc2ccc(N)nc2)c1=O 29040406 NFROZPCGDBPQOX-HIUVJMHLSA-N 421.476 2.517 30 1 HFEF COc1ccc2c(=O)c(C#CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)coc2c1 64550091 PEXPAIGRIVGFKQ-UHFFFAOYSA-N 424.321 2.827 30 1 HFEF COC1=C2OCO[C@@]23Oc2c(cc4c(c2OC)OCO4)[C@@H]2[C@H]3C(=C[C@H](C)[C@H]2C)C1=O 238764822 DXHNPBVJDWYRRY-GDMSXKSMSA-N 414.410 2.870 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C(Br)C(=O)OC1 587890845 FDVWJCBGYNDMOP-UHFFFAOYSA-N 403.059 2.861 30 1 HFEF CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCC[C@]2(C)C(=O)O3)CC2=C1C(=O)C(C(C)C)=C(O)C2=O 1772490969 HHYNJJSTUPNMQU-RUGJYQHNSA-N 402.443 2.730 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356669732 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417.546 2.956 30 1 HFEF COC(=O)c1n[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587889327 XTQSNXZXFSIVCH-UHFFFAOYSA-N 417.252 2.762 30 1 HFEF CCc1cc(N2CCOc3ncnc(N)c3C2=O)ccc1C#CC(C)(C)CC(=O)O 1857752577 KWZDHCWAASRYQA-UHFFFAOYSA-N 408.458 2.513 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356674528 LVPCBECJXWCROK-OMQSBVIBSA-N 404.459 2.551 30 1 HFEF COc1ccc(/C=C/C(=O)c2ccc(OCCCS(=O)(=O)O)cc2O)cc1O 6018516 ADUJZTWAPPZSCJ-XVNBXDOJSA-N 408.428 2.659 30 1 HFEF C#C[C@H](Cc1cccc(F)c1)N1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72128587 HTPADOKXJNONMZ-IERDGZPVSA-N 406.413 2.817 30 1 HFEF Cc1nc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)nn1-c1ccc(Cl)cc1Cl 82065341 VLUDVMURGYTIAD-AWEZNQCLSA-N 423.304 2.667 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 101561949 GNIAWQVTXAZHNK-UQVBBZOVSA-N 404.459 2.554 30 1 HFEF COc1cc(OC)cc(Oc2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1 169686453 NTIVPRJGZBARKL-HXUWFJFHSA-N 423.487 2.737 30 1 HFEF 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406.269 2.655 30 1 HFEF COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(C)cc3)nn2)cc1 1911580579 VYUDJPGSULLWAS-UHFFFAOYSA-N 415.471 2.700 30 1 HFEF C#CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(=NCC=C)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356308497 XTMDPIGOMXNQIL-JSHAACGGSA-N 415.603 2.944 30 1 HFEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H](O)CC=C(C)C(=O)O)C1=O 2356382006 JJZAZDAEVNRFGT-MHLYXQECSA-N 416.426 2.512 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](OC(C)=O)C[C@H](C)[C@@H](OC(=O)C(C)=CC)C[C@H]12 2356401513 HYXWBDOQECVHRI-FOJBRIDWSA-N 406.475 2.631 30 1 HFEF CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](C#N)c1ccncc1 169721451 BCGLWSRINYFRLE-BHIFYINESA-N 420.513 2.536 30 1 HFEF N#Cc1c2n(c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc13)CCCC2 1857567343 ZHORVTCTYNRDGE-UHFFFAOYSA-N 416.485 2.690 30 1 HFEF C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H](OC(C)=O)C(C)=CC[C@@H]1O 2356390567 HCWDKPVRROTHBJ-HVTWWXFQSA-N 404.459 2.551 30 1 HFEF 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O=C1C=CC2(Oc3cccc4cccc(c34)O2)C2=C1[C@@H](O)[C@H]1[C@@H]3C=C[C@@H](C3)[C@@H]1[C@H]2O 169332226 CJZTTYFCYIMARM-MKCBMSCKSA-N 400.430 2.917 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H]12 254144387 JWMHJIFDEKQJQY-VSDYHGOSSA-N 404.459 2.551 30 1 HFEF Cc1cc(N2CCNCC2)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887573 SLWKLJCYOOURJT-UHFFFAOYSA-N 417.340 2.817 30 1 HFEF C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC2CCCC2)cc1 2356455040 DWBSSYQWSLGWDJ-KNOCVWDGSA-N 420.546 2.979 30 1 HFEF CCCCCCCC(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@H]1[C@@H](O)[C@@]1(CO1)[C@@]23C 103625335 OMZMPIPAPFDGKE-BJHOAUBMSA-N 408.535 2.583 30 1 HFEF C[C@]1(c2cccc(NC(=O)c3ccc(C#N)cn3)n2)CO[C@@](C)(C(F)(F)F)C(N)=N1 167569121 QSCBNUCKFXAIJL-QZTJIDSGSA-N 418.379 2.524 30 1 HFEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1OC(=O)[C@H]2[N+](=O)[O-] 587574845 CILGCEJKKTYVTE-WEYGHZABSA-N 419.345 2.814 30 1 HFEF N#Cc1ccc(S(=O)(=O)Nc2cc3oc4cccc(O)c4c(=O)c3c(O)c2O)cc1 1857642726 FNPJGKDSSRCXQC-UHFFFAOYSA-N 424.390 2.735 30 1 HFEF NC(=S)N/N=C1/C=C(Nc2ccc(F)cc2)C(Nc2ccc(F)cc2)=NC1=O 169341089 LKCKFLLUDRAASR-MYYYXRDXSA-N 400.414 2.501 30 1 HFEF CCOC(=O)CN/C=C(\C(C)=O)[C@@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961616070 QPIQSYBWWKYPFV-OXRZLYTFSA-N 421.335 2.968 30 1 HFEF C=C1[C@H]2C(=O)[C@@]3(C)C[C@]4(CC[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@H]24)[C@@]12COC(=O)[C@@H]2[C@H]3O 1857630484 IWGWFWNCLYTAHJ-UYJFLRELSA-N 410.510 2.869 30 1 HFEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@@H](C)[C@]3(C)[C@@H]2CC=C(C)[C@H](O)O2)C1=O 6067120 QYYCUZABDGTLCM-INMMXKSISA-N 400.427 2.784 30 1 HFEF in-vitro C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)C1 82160127 GORKIIRQWJCEOQ-CALCHBBNSA-N 405.502 2.970 30 1 HFEF CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCC 136819394 PPGBIYORCGHNJI-MDZDMXLPSA-N 401.511 2.914 30 1 HFEF CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccc3c(c2)OCCO3)c(C(=O)OC)c1 169725542 DIZSFIULSHFXIV-QGZVFWFLSA-N 408.410 2.969 30 1 HFEF C[C@H](C#N)c1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587188311 PMHQQOLVISLNNC-MRXNPFEDSA-N 403.486 2.607 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](OC(=O)C(C)C)C[C@@H]3O)[C@H](OC(=O)C(C)C)[C@@H]12 2356685864 IVVXCLJQSCBHEA-JYSMIUMUSA-N 420.502 2.711 30 1 HFEF CON=CC=CC(=O)NC=CC[C@H]1OC(=O)c2c(O)cccc2C=CC=CC=C[C@H]1O 2356765084 NBOGDNPFHLOESJ-UYAOXDASSA-N 424.453 2.626 30 1 HFEF CC(C)NC(=O)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccc(C#N)cc2)on1 61905224 JPKPJRBKTLUZPJ-KRWDZBQOSA-N 402.476 2.600 30 3 HFEF CCc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 29127389 VCNCKDLZUXUYIX-SIKLNZKXSA-N 421.497 2.961 30 1 HFEF N#CCc1ccc(-n2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)cc1 165612184 DPPACPDAAKSCJH-UHFFFAOYSA-N 412.453 2.678 30 1 HFEF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(F)cc(F)c1)C1=C(N2)c2ccccc2C1=O 43019368 RRFIZTTWDZIDTB-OAHLLOKOSA-N 407.376 2.527 30 1 HFEF O=C(c1ccccn1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@@H]21 95878396 YFNIWKBOGXQVJZ-VEXUSMLFSA-N 410.477 2.866 30 1 HFEF COc1cc(OC)nc([C@@H](S)c2ccccc2NS(=O)(=O)C(F)(F)F)n1 103182863 XZJDUHLOLBQVCK-LBPRGKRZSA-N 409.411 2.775 30 1 HFEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587230247 QMESSOVSCROXCD-UHFFFAOYSA-N 404.455 2.756 30 1 HFEF O=Cc1ccc(OCC(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c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c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccnc1 100446985 XMXILFXIHFFTSO-JMVURQKYSA-N 408.454 2.863 30 3 HFEF COc1ccc([N+](=O)[O-])cc1COc1ccc(Br)cc1/C=N/NC(=N)N 28888693 JKNUTYSKDFLYQX-DNTJNYDQSA-N 422.239 2.762 30 1 HFEF CN1CCN(CCCNc2nccc([C@H](C#N)c3nc4ccccc4s3)n2)CC1 34545152 NWMOQMBMVRDYLN-INIZCTEOSA-N 407.547 2.791 30 1 HFEF O=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c(Br)c2Br 70460207 HLRLQPWXEBLKOB-DNTJNYDQSA-N 413.073 2.884 30 1 HFEF COCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc(C#N)cc2)n1 82159456 BEPRGJKNMDUUMY-UHFFFAOYSA-N 417.473 2.733 30 1 HFEF CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21 144182579 GAPKQSFTRWQZTL-SNVBAGLBSA-N 424.408 2.776 30 1 HFEF Nc1cccc2c1C(=O)C(NS(=O)(=O)c1ccccc1)=C(Nc1ccccc1)C2=O 169334585 LODIBHGDJZXGQX-UHFFFAOYSA-N 419.462 2.950 30 1 HFEF O=S(=O)(c1ccc(NC(=S)NN=Cc2ccccc2O)cc1)N1CCCCC1 263597678 HBJIKGJHUYWZDP-UHFFFAOYSA-N 418.544 2.887 30 1 HFEF CCn1c(N=CN(C)C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(O)nc1=O 587517603 QRNUITFRCSZSEV-QGZVFWFLSA-N 410.474 2.776 30 1 HFEF CCCC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1OC)C2 2356323931 FVBTYKMKTPOXOF-GCJKJVERSA-N 402.443 2.969 30 1 HFEF CC=CC=CC(O)=C1C(O)=C(C)C(=O)[C@]2(C)O[C@]3(O)[C@](C)(O)C(C)=CC(=O)[C@]3(C)[C@H]12 2356343699 UMHDERWNUIJLJA-VFMKGFAKSA-N 416.470 2.726 30 1 HFEF CSCc1nc2c([nH]c1=O)[C@H](C)[C@@]1(C(=O)N(C)c3ccccc31)C1=C2C(=O)CC1 2356528947 NRFFIDZDMKFXMS-SAHAZLINSA-N 407.495 2.781 30 1 HFEF N/C(=N\CC[C@@H](c1cccc([N+](=O)[O-])c1)c1ccccn1)NCCCc1c[nH]cn1 13816167 GXPSTMRVFIQFSJ-IBGZPJMESA-N 407.478 2.772 30 1 HFEF CN(C)C(=O)c1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1 95866834 QALUMFZYZUROOX-BHIFYINESA-N 403.482 2.644 30 1 HFEF N#C[C@@H](Cc1cc2c(=O)[nH]c3ccc(F)cc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219325081 MGNYOUZFQWDYNX-KZFRLUCNSA-N 422.435 2.651 30 1 HFEF C=CCc1cccc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c12 586936506 PCMKHYZFHCRTIG-SCLBCKFNSA-N 401.488 2.700 30 1 HFEF Cc1cc(C(=O)NCCO)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878405 BOBCHIYACHSOAU-UHFFFAOYSA-N 419.308 2.734 30 1 HFEF N[C@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O 587883173 ZLHCYJPAUDDGIV-GOSISDBHSA-N 405.281 2.658 30 1 HFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 263591506 YQRNSFDWVLAWQX-WBOXQLBBSA-N 420.477 2.509 30 3 HFEF N#Cc1nc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2nc1C#N 587171118 ZCFRPWPSWZJWHR-UHFFFAOYSA-N 419.401 2.703 30 1 HFEF CC=CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](OC(=O)c1c(C)cc(O)cc1OC)C2 2356325908 SFJDSZNSKKHKOM-PGRDOPGGSA-N 400.427 2.745 30 1 HFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 5551759 FYQNQFMORXEBJI-UYOVDGPTSA-N 408.491 2.841 30 1 HFEF biogenic COc1c(Cl)cccc1NC(=S)NNC(=S)N/N=C(\C)c1ccccn1 13650684 CEZAVDSJRKBNST-KEBDBYFISA-N 408.940 2.833 30 1 HFEF CC[C@]1(C)O/C(=N\OCC(=O)O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 28524593 BRKXHBAHHPWUPW-HQMFNGAOSA-N 411.476 2.840 30 1 HFEF CC(C)[C@@H](N)C(=O)O[C@H]1Cc2c(cccc2N(C)CC#CC#CC(C)(C)C)NC1=O 29242113 PZWMMNWKBCANKZ-LEWJYISDSA-N 409.530 2.565 30 1 HFEF COC(=O)N=C1N=c2ccc(C(=O)c3cc([C@H](N=N)C(F)(F)F)cs3)cc2=N1 377553949 DMTIRBVAOBIQJU-ZDUSSCGKSA-N 409.349 2.989 30 1 HFEF Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NO)c(C)c1 26296605 DXLVFZGWAXIFGA-OAHLLOKOSA-N 421.475 2.605 30 1 HFEF C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@H](OC)[C@@H]1O 140520206 MFBOHXMPIBDLKA-NMDLUNGESA-N 402.443 2.702 30 1 HFEF CC(C)(C)OC(=O)N[C@]1(c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240839 XSIMKRRNRKXMEY-MGOULQTBSA-N 423.477 2.651 30 1 HFEF C[C@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(N)=O 587886755 XULNALMTZLRTQJ-ZDUSSCGKSA-N 405.281 2.956 30 1 HFEF COc1ccc(C(=O)O[C@@H]2C=C(C)C(=O)[C@H](O)[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)cc1 2356648484 CLKMREYCHDRADN-CVKACTFSSA-N 402.487 2.914 30 1 HFEF COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCCC[C@H]2C(=O)NO)cc1 3821531 BDCJZZXWIQJYLP-WOJBJXKFSA-N 418.515 2.950 30 1 HFEF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ccc(C#N)cc12 28826953 NXVILKLGWYMQDX-OAHLLOKOSA-N 408.483 2.575 30 1 HFEF COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCC(=O)NO 29124074 WAPSTKVXYVONHV-SFHVURJKSA-N 416.474 2.993 30 1 HFEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3O)CC[C@H]2C)c1 169307314 KTCAYZHHVZLYIZ-MSOLQXFVSA-N 401.470 2.969 30 1 HFEF C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 299806537 XBYFQUZGOAYUQG-OXDVGLMTSA-N 404.459 2.792 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cc2nn[nH]n2)c1 587883030 SMXQCXOAYHDVNN-UHFFFAOYSA-N 400.269 2.808 30 1 HFEF N#Cc1nn(C2CCNCC2)cc1-c1ccc(Cl)c(NC(=O)c2coc(=N)[nH]2)c1 1857584291 JUNVCEXHDXIKPY-UHFFFAOYSA-N 411.853 2.653 30 1 HFEF CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@@H](OC(C)=O)[C@H]21 2356642920 ZJBCJOJQKOHXKC-HPKPQTJESA-N 402.443 2.593 30 1 HFEF CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCCC[C@]12OCCO 26936570 AXLFESSRWLZLBV-PPSVMMNTSA-N 404.551 2.965 30 1 HFEF NC(N)=N/N=C1\c2cc(Cl)ccc2C[C@@H]1Sc1nc2cc([N+](=O)[O-])ccc2[nH]1 43011645 BBWZRTMOLCXYBW-UJLHSTPFSA-N 415.866 2.819 30 1 HFEF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccn5)CC4)[C@H]3[C@@H]3O[C@@]132 82051327 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CO[P@@](C)(=O)NCCNc1nonc1C(=Nc1cccc(C(F)(F)F)c1)NO 1857556905 SKJQQRJMSKMAJY-MUUNZHRXSA-N 422.304 2.616 30 1 HFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 5551761 FYQNQFMORXEBJI-PZUZEYJHSA-N 408.491 2.841 30 1 HFEF biogenic O=C(NO)[C@@H](Cc1ccccc1)C(=O)N1CCC2(CCNc3ccccc3O2)CC1 28604492 AXYIRTUDFAOMRG-GOSISDBHSA-N 409.486 2.607 30 1 HFEF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(=O)C([C@H](C)C(=O)OC)=C[C@]2(C)[C@@H]1C(=O)OC 195211414 DDHBCBRLTQJJBD-JVNZRQNQSA-N 406.475 2.778 30 1 HFEF COc1ccc(Br)c(Cn2c(C)c(C(=O)NCCC#N)sc2=O)c1 61926757 ZWMKOSIAZPHLEB-UHFFFAOYSA-N 410.293 2.681 30 3 HFEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C\C[C@@H](O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 40936141 URLHJBAPTRSOSU-NVYBODGISA-N 424.534 2.691 30 1 HFEF N#Cc1ccc(N2C(=O)c3ccc(OC(=O)CCc4ccc(N)nc4)cc3C2=O)cc1 53313857 GQVZNQNDMFDCKG-UHFFFAOYSA-N 412.405 2.874 30 1 HFEF O=C(/C=C/c1c[nH]c2ccccc12)c1c(O)n(CCc2ccccc2)c(=O)[nH]c1=O 100492894 CLMRMLPGBLDELJ-ZHACJKMWSA-N 401.422 2.862 30 1 HFEF 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2.633 30 1 HFEF Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(F)c(Cl)c3)ncc21 1911584175 OKPPESWELSHTCS-NUGSKGIGSA-N 416.844 2.844 30 1 HFEF COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccnc1 100446995 XMXILFXIHFFTSO-JHSICFKJSA-N 408.454 2.863 30 3 HFEF COc1cc(OC)c(/C=C2\Oc3c(OC)c(OC)c(OC)c(O)c3C2=O)cc1N 73390870 PLZADEUVPKNIME-QPEQYQDCSA-N 403.387 2.634 30 1 HFEF COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1 43200543 VQGCAJGJIGUZTA-HXUWFJFHSA-N 416.485 2.769 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12 238758023 FOCCASNSHDSZLN-KAVVEYFLSA-N 404.459 2.553 30 1 HFEF biogenic CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)C(=O)C[C@]21C 253637340 UUHYILPJUKGJDI-XOSMZQINSA-N 420.477 2.653 30 1 HFEF COC(=O)[C@@H](C)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885470 JVWNQKQWCRKNNX-ZDUSSCGKSA-N 408.285 2.709 30 1 HFEF CCc1cc(N2CCOc3ncnc(N)c3C2=O)cc(C)c1C#CC(C)(C)CC(=O)O 1857750694 GEQWSPKPYLGGIP-UHFFFAOYSA-N 422.485 2.821 30 1 HFEF C=C1C(=O)O[C@@H]2[C@@H](OC(C)=O)C(C)=CC[C@@H](O)C(=C)C[C@H](OC(=O)C(C)=CC)[C@H]12 2356390565 HCWDKPVRROTHBJ-DEPCRRQNSA-N 404.459 2.551 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)C(C)=CC)C[C@@H](OC(C)=O)[C@H]12 2356542623 ADTBMZQXGAKNHO-AQNXPRMDSA-N 404.459 2.554 30 1 HFEF CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)C4CCCCC4)C[C@H]23)cc1 95871644 FXJJHOBZIRWJLH-AKFKNWHVSA-N 408.542 2.772 30 1 HFEF C=CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1 169686867 FRUXVFKLCCIEKM-VQTJNVASSA-N 408.454 2.634 30 1 HFEF CCNC(=O)O[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1 221835552 YMBOCIYDLIWCQM-VMGRFDJRSA-N 414.441 2.844 30 1 HFEF N#Cc1nc2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)nc-2[nH]c1C#N 587065105 ZGZJKTIZVZHJQP-UHFFFAOYSA-N 417.816 2.609 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)CC=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12 2356601013 GVIYUTYDPXUPLJ-BBLUDWJGSA-N 404.459 2.841 30 1 HFEF CC(C)NC(=O)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccc(C#N)cc2)on1 61905225 JPKPJRBKTLUZPJ-QGZVFWFLSA-N 402.476 2.600 30 3 HFEF CN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3 95594863 UTINZRHWKIEEPU-UHFFFAOYSA-N 401.422 2.765 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12 158275266 CUJJANFZVGSCSV-UHIMBCETSA-N 404.459 2.554 30 1 HFEF N#Cc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(COC(N)=N2)C2(CC2)CO3)c(Cl)c1 220974371 OBYNGUKQVYJXLG-HXUWFJFHSA-N 409.833 2.572 30 1 HFEF CC(=O)O[C@H]1C[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]2CCC[C@]3(CO3)[C@]12CO 238779512 VBPDFHXDMUNMDH-UYUQIPAXSA-N 404.459 2.773 30 1 HFEF O=C1CCN(c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)CC1 587887201 FKMJKBDMYRZOAJ-UHFFFAOYSA-N 417.296 2.663 30 1 HFEF COc1ccccc1N1C(=O)CS[C@@H]1c1cccc(NC(=O)CCC(=O)NO)c1 1857563058 PWTZHTPEIMCHHH-HXUWFJFHSA-N 415.471 2.698 30 1 HFEF CCOC(=O)/N=C(/NC1=NC(=O)CN1c1ccc(Cl)c(Cl)c1)NC(C)C 102004373 REWQFHYPNHSPJL-UHFFFAOYSA-N 400.266 2.796 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H]12 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N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1 95588684 NAWFGENHHLLXQU-HTAHYZCPSA-N 424.589 2.672 30 1 HFEF CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN(C)C)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O 95592351 DGSALVZLMXELPV-FLGOBKDNSA-N 409.482 2.764 30 1 HFEF C=C1C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2[C@H](OC(=O)/C(C)=C\C)/C(C)=C/C[C@@H]1O 238734434 RXBFCNRZMOYQNU-PNTLCZBCSA-N 404.459 2.551 30 1 HFEF N#C[C@@H](c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 299863214 OWFBVOZEDYNUHD-SFHVURJKSA-N 402.433 2.629 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CC[C@@H](O)C2)nc1 587887236 GUECMASFVZHAMV-QGZVFWFLSA-N 404.297 2.670 30 1 HFEF COc1c(F)ccc(CN(CC(=O)NO)Cc2ccc(F)c(OC)c2F)c1F 1857762738 JCKLUMMOSXXTPJ-UHFFFAOYSA-N 402.344 2.768 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)[C@@H]3OC3(C)C)[C@H]12 2356780080 KQQLOWWJCBUWHO-LFDJNIOPSA-N 404.459 2.792 30 1 HFEF O=C1NC(=O)[C@@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccccn2)S1 3813951 BWVHFJISBQRKMA-QGZVFWFLSA-N 406.872 2.630 30 1 HFEF CC1(C)OC[C@@](c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N 113658471 LGSRJXIWGAGWHY-HXUWFJFHSA-N 417.391 2.971 30 1 HFEF CC[C@@H]1C[C@@]2(CC[C@H]1O)Cc1ccc(C#N)cc1[C@@]21NC(=N)N(CC(C)(C)F)C1=O 473197697 CRWWVVQFLSPPGQ-CMERVKLISA-N 412.509 2.982 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[n+]([O-])c(Cl)cc1[N+](=O)[O-] 587888723 PTPKCHUYTRJMAA-UHFFFAOYSA-N 414.632 2.899 30 1 HFEF CCNc1nnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn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c1cccc(CN2CCN3C(C(=O)Nc4cccc(C#N)c4)=COC3=NC2=O)c1 205225667 ODCLHFKDCBRLBX-UHFFFAOYSA-N 417.425 2.671 30 3 HFEF Cc1c(C#N)c(/N=C/Nc2ccc(S(N)(=O)=O)cc2)nc2c1C(=O)CC(C)(C)C2 45299576 NRWAEGNAEKKNOH-UHFFFAOYSA-N 411.487 2.836 30 1 HFEF CS/C(=N/S(=O)(=O)c1ccccc1)N[C@H](CC1CCCCC1)C(=O)NCC#N 82065754 DXPYQOLKIZLLEI-QGZVFWFLSA-N 422.576 2.663 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12 238746753 WTROTTYFRJDSKY-IYJJDMKFSA-N 404.459 2.553 30 1 HFEF C/C(=C\[C@H](O)[C@H](C)O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3[C@H](O)C[C@]12C 238784724 UCXIVCGQGYMRDA-RNHNPKNFSA-N 416.558 2.684 30 1 HFEF C=CCc1cccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12 587185685 NALINOKOKRLNAS-UHFFFAOYSA-N 408.199 2.844 30 1 HFEF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Cl)nc(C#N)c2[nH]1 587263499 AOJWJURKCIOAMC-UOWDBTKRSA-N 417.769 2.833 30 1 HFEF C=C(C)[C@@H](O)Cc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O 49089879 NMJKLLUCHZDXRI-KRWDZBQOSA-N 411.410 2.950 30 1 HFEF biogenic COc1ccc(C(=O)Nc2c(C#N)cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 98084323 NPRAFXJKOCROQW-UHFFFAOYSA-N 408.330 2.821 30 1 HFEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)OCCF)cc1 103179480 QKSJGDMIHASZKY-UHFFFAOYSA-N 402.350 2.602 30 1 HFEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccnc(CO)c3)CC[C@H]2C)c1 169307321 IHPPXCIWXLFMCG-QUCCMNQESA-N 415.497 2.755 30 1 HFEF N#Cc1cccc(C(=O)O[C@H]2C=C[C@H](n3ccc(=O)n(Cc4ccccc4)c3=O)C2)c1 169327521 NXVPEYCVUYUXLG-SFTDATJTSA-N 413.433 2.657 30 1 HFEF CC(C)NCc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2 219534298 PCJAXYQZWBHXIQ-UHFFFAOYSA-N 410.493 2.841 30 1 HFEF CC(=O)c1ccc(Nc2nn([C@H]3CC[C@@H](N4CCC4)C[C@@H]3C#N)cc2C(N)=O)cc1 221188414 YTCDZOICYGNCAA-POAQFYNOSA-N 406.490 2.867 30 1 HFEF CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2cccc(C(=N)NO)c2)cc1 584904866 CCCMQBNSUBVSAB-INIZCTEOSA-N 400.435 2.729 30 1 HFEF in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1 1911574060 TVHSWRLFMBCRAU-HNNXBMFYSA-N 410.470 2.859 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C(=O)CC=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356380402 DWLXQCYSLIFIPS-AQNXPRMDSA-N 402.443 2.761 30 1 HFEF C#CCN1C(=O)[C@@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962692290 DTEGVBDKYQWLOR-OXQOHEQNSA-N 418.346 2.667 30 1 HFEF C[C@@H]1CC(C)(C)OB(c2ccc([C@]3(C)N[C@H](C(=O)O)Cc4cccc(F)c43)cc2)O1 962897533 CYSRYXXMGQCVSM-OTURYTIQSA-N 411.282 2.987 30 1 HFEF C[C@H](CCO)[C@@H]1CC[C@@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@H]1CC3=O 2356442983 XBVIDNCNJJHZCC-IJZZRUHYSA-N 404.547 2.664 30 1 HFEF COc1ccc(S(=O)(=O)[C@](CCC(C)C)(Cc2cccnc2)C(=O)NO)cc1 13520837 JGDVFBCMNUSQQW-HXUWFJFHSA-N 406.504 2.787 30 1 HFEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587066863 IQLHBOWWQRLMSW-UHFFFAOYSA-N 422.916 2.675 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CC[C@@H](O)C2=O)c1 587882324 UVWBWVICMDNAEQ-LJQANCHMSA-N 417.292 2.801 30 1 HFEF COc1ccc(-c2cc3ccc(OCC(=O)N=C4N=CC=N4)cc3oc2=O)cc1OC 2356309379 AZDGJCPCYADZGR-UHFFFAOYSA-N 419.393 2.894 30 1 HFEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C\C[C@H](O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 40936140 URLHJBAPTRSOSU-AHQGHGFASA-N 424.534 2.691 30 1 HFEF COc1cc(OC)c(OC)cc1/C=N/n1cnc2c(cnn2Cc2ccccc2)c1=O 96913372 ZZBJVJOEZIJANJ-BHGWPJFGSA-N 419.441 2.549 30 1 HFEF Cc1nc(-n2cnnc2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881528 OQYTVOHOPOKUPH-UHFFFAOYSA-N 400.269 2.988 30 1 HFEF C/C(=N\N)[C@H](CN1CCOCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 5831773 COLVBLXTZSBAMV-ZGOHCJOTSA-N 421.497 2.914 30 1 HFEF CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(C#N)c3)n(CCCOC)c2n1 64513804 CYSZSBBHEJDWPK-UHFFFAOYSA-N 420.473 2.684 30 1 HFEF C=CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204888 FXFPISRTGTXUIQ-SFHVURJKSA-N 404.470 2.551 30 1 HFEF CS(=O)(=O)CCOCc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1 96270389 BBMCULPOTOCQTK-UHFFFAOYSA-N 404.459 2.804 30 1 HFEF CCN1CCN(Cc2c(-c3ccccc3)nc3cc(/C=C/C(=O)NO)ccn23)CC1 136855600 MPONARWZOVNLBO-CMDGGOBGSA-N 405.502 2.657 30 1 HFEF N#Cc1cc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1 210929423 ZZRRYEXYIVBDNM-UHFFFAOYSA-N 424.363 2.810 30 1 HFEF Cc1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#C[C@@](C)(O)c3ncccn3)cc1-2 219455646 RVFKBAHJKPYHEP-CKBDLISKSA-N 417.444 2.578 30 1 HFEF CC[C@H](C)[C@H](NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O)C(=O)OC 299834092 BGITVUJKJFRFRS-GTNSWQLSSA-N 419.499 2.785 30 1 HFEF C#CCNC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884356 JUSRFZXJXCSYTG-UHFFFAOYSA-N 413.304 2.996 30 1 HFEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(CO)cn3)CC[C@H]2C)c1 169307316 GJIQETPKOBMGNX-MOPGFXCFSA-N 415.497 2.755 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(COC(C)=O)C[C@H](OC(=O)C(C)=CC)[C@H]12 2356442620 JZSWAYHRACPYJE-ZGXWSNOMSA-N 404.459 2.553 30 1 HFEF CON=CC=CC(=O)NC=CC[C@@H]1C[C@H]2O[C@@H]2C=CC=Cc2cccc(O)c2C(=O)O1 2356705693 AHOWOFTYCJCPEK-MISYRCLQSA-N 424.453 2.867 30 1 HFEF C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(N)nc21 13642800 OAWQHRCJPAXHOJ-UHFFFAOYSA-N 414.491 2.581 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356512265 WTROTTYFRJDSKY-MTQWCTHYSA-N 404.459 2.553 30 1 HFEF CO[C@@H]1O[C@H]2C[C@H]3[C@]1([C@@H](OC(C)=O)C[C@@H](C)[C@@]3(C)[C@@H]1C[C@@H]3CCO[C@@H]3O1)[C@@]1(CO1)C2 2356828664 IJPSJYQBHJZPFG-LINHYAEISA-N 422.518 2.652 30 1 HFEF C=CCN1C[C@H](COC(=O)c2cccc(OC)c2)Oc2cccc(F)c2S1(=O)=O 96021210 QMWCKMAPPCDBRA-MRXNPFEDSA-N 421.446 2.629 30 3 HFEF CC1CCN(c2nc(N3CCN(C)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1 29039494 DXERWJSIFQBTCI-UHFFFAOYSA-N 408.506 2.787 30 1 HFEF CCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN 36185360 PBRJPNKMQYLYSE-UHFFFAOYSA-N 406.681 2.745 30 1 HFEF N#Cc1cc2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O 103269262 BATAKRJNIWKRGH-UHFFFAOYSA-N 417.473 2.753 30 1 HFEF CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 1911570454 IPXKZBKESISIJZ-UHFFFAOYSA-N 422.533 2.786 30 1 HFEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@](C)(O)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H]([C@@H](C)O)C1=O 2356445061 SNXAKSRHGXBEES-PNNIXOEBSA-N 403.519 2.573 30 1 HFEF CC(=O)OC[C@H](C)c1c(O)c(O)c2c(c1O)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C(=O)O1 2356471409 WGBSTFDKBHSOOV-DMNRQJCYSA-N 416.426 2.925 30 1 HFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356671313 UMCOPRVWQAHGFW-VYAQIDIUSA-N 418.534 2.884 30 1 HFEF O=C1C=CC([N+](=O)[O-])=C/C1=C\Nn1c(COc2ccccc2)nc2ccccc2c1=O 13125662 RVVRKFDGJXEUNU-FYWRMAATSA-N 416.393 2.702 30 3 HFEF C#CCNC(=N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)OCC)CO3)cc1 27317710 AYOUIBVHQFKTMH-MRXNPFEDSA-N 419.481 2.991 30 1 HFEF Cc1ccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)nc1 59260698 NMMLIOXQWQYGBS-UHFFFAOYSA-N 402.454 2.759 30 1 HFEF CO/N=C(\N)c1ccc(COc2ccc(/C(N)=N/OC)cc2Br)cc1 96910507 VMLYPUCPCVXDJZ-UHFFFAOYSA-N 407.268 2.562 30 1 HFEF CC(C)Oc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@@H](C)[C@H](C)OC2=O 169337984 KGRLLHALCHHSOF-DTELHANBSA-N 404.459 2.625 30 1 HFEF C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@](C)(OC(=O)C(=C)C)[C@H]12 238746922 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N#Cc1ccc([C@@]2(CC3OCCO3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963223373 AHTFCQVMWIMNPK-ZJSXRUAMSA-N 415.449 2.712 30 1 HFEF COc1ccc(S(=O)(=O)[C@@H](CCCc2ccccc2)CC(=O)NO)cc1OC 29398544 YFSKDXWVNPXSTG-INIZCTEOSA-N 407.488 2.765 30 1 HFEF COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@@]12C=CC(=O)[C@@H]3ON2c1ccc(F)cc1 169334363 HAMHFDAZIQIRJF-LSUHJGNXSA-N 422.456 2.736 30 1 HFEF Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 213909510 GJUTYYBPDFWHKP-XBHMSOGKSA-N 415.375 2.847 30 1 HFEF CCC(=O)N1CC[C@H](Oc2ncnc3ccc(-c4cnc(OC)c(C#N)c4)cc23)C1 1772648969 FCRWAGMUQQHCJF-KRWDZBQOSA-N 403.442 2.962 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@H](OC(=O)[C@H](C)CC)[C@@H]12 2356426241 RIXONVTVUDLKIW-FYEGEREBSA-N 406.475 2.633 30 1 HFEF CC1=CC2=C(C(=O)c3c(ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c3O)C2=O)[C@H](C)O1 14850596 NQMZXHXREKXASN-IGTCAUDKSA-N 413.470 2.531 30 1 HFEF CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2 66124159 BJMHMPAXPWFBRJ-XMSQKQJNSA-N 402.443 2.969 30 1 HFEF biogenic,in-vitro CC(C)=C[C@H](C)C[C@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)[C@@H]2O[C@@H]2C1=O 2356384424 PZLHSEIQCKXDHC-BUYDQPTLSA-N 419.518 2.897 30 1 HFEF C[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)C[C@@H](OC=O)C[C@@]12C 2356496019 BRDDWHGLKSBPHM-FDXSBTRWSA-N 406.431 2.527 30 1 HFEF COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc2ccccc2)n1 3817776 HVIKCINYHLGLMN-RUZDIDTESA-N 406.526 2.896 30 1 HFEF in-vivo CCCCCC[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@H](O)[C@H](C)C[C@H](O)[C@H]2[C@]1(C)C(=O)CCO 33817687 SIPMDGHVOPMZQY-VLBDLMECSA-N 410.551 2.940 30 1 HFEF CCCCCCCCCCCCOCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 95586858 ASXIBSWOEMELLC-CTWRKMMKSA-N 420.587 2.521 30 1 HFEF N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc3c(c2)OCO3)C2CCCCC2)n1 96928158 XIBXSHYLOPJAAA-UHFFFAOYSA-N 422.489 2.648 30 1 HFEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCCN4CCOCC4)ccc3c2)cc1 584629232 BUAMXESFMYWDQM-UHFFFAOYSA-N 402.454 2.961 30 1 HFEF O=C1/C(=C/c2ccco2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1772588102 QEDBJCANPFBHAG-JCJKLZQWSA-N 419.477 2.812 30 1 HFEF Cc1cc(COc2cccc([C@@]3(C(=O)N(C)C)C[C@H]3C(=O)NO)c2)c2ccccc2n1 29134965 NBJXSJRESIAPEZ-RDPSFJRHSA-N 419.481 2.974 30 1 HFEF CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc(Cl)cc1 49052987 AFWGTQNLSWWEGI-QYWMOJRTSA-N 410.861 2.946 30 1 HFEF C[C@H]1CO[C@H]2C(CNc3ccc(Cl)cc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32 53188394 VWANPFHTTYIZCK-NFSSXHDISA-N 404.825 2.925 30 1 HFEF COC1=C(OC)[C@H]2C(=O)C=C(c3ccc(OC)c(OC)c3)O[C@H]2C(OC)=C1OC 59586766 QKUAWMLYWPSWPC-SJLPKXTDSA-N 404.415 2.651 30 1 HFEF biogenic,in-vitro CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCC#N 82192110 XTDGUWCSNIBLBM-HKUYNNGSSA-N 424.526 2.633 30 1 HFEF Cc1cc2c(cc1C)[n+](=O)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)c(C#N)n2O 139032355 FQFWKFNCNVHMND-UHFFFAOYSA-N 421.437 2.516 30 1 HFEF C=C(C)[C@H](O)CC1=c2occ(-c3ccc(O)cc3)c(=O)c2=C(O)[C@@H]2C=CC(C)(C)O[C@@H]12 169297096 VCKSKVYWAGYOOM-XKDCRVNJSA-N 422.477 2.520 30 1 HFEF CN(C)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587885714 SAKJGLGQDDLAON-UHFFFAOYSA-N 406.269 2.863 30 1 HFEF CCN(CC)S(=O)(=O)c1cc(OC)ccc1N/N=C1\C=CC(=O)c2ncccc21 100525587 KGKZTPYBPVGMIR-CJLVFECKSA-N 414.487 2.689 30 3 HFEF C=CCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204898 JDTUBTYVAMIPTH-IBGZPJMESA-N 418.497 2.854 30 1 HFEF N#C[C@H](Cc1cccc2[nH]c(=O)c3cc(F)ccc3c12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219306635 UXJOYSBUDMSOMC-QRHKASNESA-N 404.445 2.512 30 1 HFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)NC(=O)C2=O 587889378 ZEXDBHNZTOFYRH-UHFFFAOYSA-N 417.248 2.847 30 1 HFEF COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1 1772600265 VDIKOHJQRNCQAT-UHFFFAOYSA-N 418.501 2.755 30 1 HFEF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)[C@H](S(C)(=O)=O)C[C@]5(C)[C@H]3CC[C@]12C 13742764 GCWPVJGTBSGAHN-XUONIVCWSA-N 424.559 2.684 30 1 HFEF CC(=O)OC[C@@H](C)c1c(O)c(O)c2c(c1O)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C(=O)O1 238738077 WGBSTFDKBHSOOV-MUROLMQPSA-N 416.426 2.925 30 1 HFEF Cc1cc(S(N)(=O)=O)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896859 VWBYFXLUNIHNKZ-UHFFFAOYSA-N 417.339 2.721 30 1 HFEF C=C1[C@H]2[C@@H](O)[C@@H]([C@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)C(C)=O)C[C@@H](O)C(=C)[C@@H]2C[C@H]1O 2356792034 JGICGXXPQMJBKM-SPWXRJBCSA-N 420.546 2.577 30 1 HFEF O=C1C=C[C@@]2(Br)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 40440530 VHBHOHYGTXWUDO-KCUHQSDYSA-N 402.288 2.704 30 1 HFEF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCF)c2)C1=O 64512192 KEYZPXJPBHWEFL-HXUWFJFHSA-N 405.351 2.988 30 1 HFEF C/C(O)=N\[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@]3(O)[C@]12C)C(C)C 103885156 DFGYGTWTXGTQIC-IDRUFVAWSA-N 407.507 2.960 30 1 HFEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Nc1n[nH]c(SC)n1)=C\CC[C@@]1(C)O[C@@H]21 299838543 NBPLSWCFPBBCSF-MPHKBWASSA-N 420.491 2.831 30 1 HFEF C=CCN1C(=O)S[C@H](Cc2nc3cccc(I)c3[nH]2)C1=O 587038723 LLRCPJWYVNSNPN-SNVBAGLBSA-N 413.240 2.960 30 1 HFEF N#Cc1nc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2nc1C#N 587154152 KYXHHWUCJDTECI-UHFFFAOYSA-N 413.372 2.920 30 1 HFEF N[C@@H]1CCN(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)C1=O 587882094 LDSVIIHRJHNVCG-LJQANCHMSA-N 416.308 2.768 30 1 HFEF CC(=CC(=O)OC[C@H](O)CO)CC[C@]1(C)[C@H](C)[C@H](O)C[C@@]2(C)C(C)=CC(=O)C[C@H]12 2356703399 AKTQNJBAMDEZGX-LGHPZOBBSA-N 408.535 2.558 30 1 HFEF COc1c2c(cc3c1[C@@H](C#N)[C@H]1COC(=O)[C@@H]1[C@@H]3c1ccc3c(c1)OCO3)OCO2 95562801 BLNRXJFJIJOONY-TZOHYUNLSA-N 407.378 2.694 30 1 HFEF C=CC[C@](C)(O)c1cc(=O)c2c(CO)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O 238744782 AMBZXDMONHKGMN-QHCPKHFHSA-N 406.390 2.550 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356600479 NFWWXOKMAAKPNX-SWBPCFCJSA-N 404.459 2.551 30 1 HFEF CCOC(=O)[C@@H]1C(=O)C=C(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C[C@H]1C 40939817 JVQUGHSSGLPFIN-YJYMSZOUSA-N 405.426 2.528 30 1 HFEF CSc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1 43010604 RPWGPXSVYLHGRZ-UHFFFAOYSA-N 410.517 2.912 30 1 HFEF CCCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 95592027 XCPCYVWZTWYRNM-UHFFFAOYSA-O 411.396 2.988 30 1 HFEF N#CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O 209710800 LZOYNPJJRAMLRF-KRWDZBQOSA-N 417.421 2.588 30 1 HFEF COC(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2n1 587088914 FGJNIZYFMFAKGY-UHFFFAOYSA-N 421.200 2.827 30 1 HFEF CCOC(=O)c1nn(C(=O)c2ccc(OC)c(Br)c2)c(OCC)c1C#N 587875161 BAPBGMHPFRFYEO-UHFFFAOYSA-N 422.235 2.790 30 1 HFEF C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@]12C 2356637286 OJCUHOMXXINHDN-FFHNFJPGSA-N 416.514 2.661 30 1 HFEF CC(=O)C1=C(O)C=C2Oc3c4c(cc(O)c3[C@]2(C)C1=O)OC1(CCCCC1)NC4=O 40402670 KJOUAHRCNZFKRC-OAQYLSRUSA-N 411.410 2.693 30 1 HFEF C=C(C)[C@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(=C)C)[C@@H](O)/C=C2\C(=O)O[C@@H]1[C@@H]2N(C)C 102954043 DOCIQYRCMKIGGP-GJOYPMKTSA-N 415.486 2.617 30 1 HFEF COC1=C(OC)C(=O)[C@]23C(=C1)C[C@@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2 140917744 ZIWBGKHKHFLTJE-OVMXICIISA-N 400.427 2.768 30 1 HFEF CCS(=O)(=O)c1ccc(Nc2nn([C@@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1 222972074 QOECLWJEIOQBMI-CXAGYDPISA-N 401.492 2.774 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 299844431 LVPCBECJXWCROK-KVYNJYRISA-N 404.459 2.551 30 1 HFEF Cc1cnn(-c2ccncc2N2CCC(C(=O)N3CC(F)(F)C[C@H]3C#N)CC2)c1 1857576185 VUBFVTWUGYGHFW-INIZCTEOSA-N 400.433 2.552 30 1 HFEF COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(F)ccc4[nH]3)C[C@H]3C[C@]123 49125427 OCSMNKYKEPPFAY-RKFFSXRUSA-N 405.385 2.916 30 1 HFEF O=CCN1C(=O)[C@H](NC(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 73129571 KDCMUQONCMAXHF-XMMPIXPASA-N 411.461 2.755 30 1 HFEF CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCC(C)(C)O2)C(=O)NC1(C#N)CC1 113632151 UHJIJVSKCNIUQD-AWEZNQCLSA-N 412.481 2.706 30 1 HFEF COc1cc(CCN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N 145037728 DVFVDIAPTAUANY-UHFFFAOYSA-N 419.525 2.949 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-n1cc(CO)nn1 587879600 WANAGESVCGYFSE-UHFFFAOYSA-N 415.280 2.777 30 1 HFEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1N1CCOCC1 587889848 CJTNEYMPZWMAOS-UHFFFAOYSA-N 419.312 2.518 30 1 HFEF C=CCNc1nc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)sc2c(=O)n1C 61897158 NODDIEPPUGKODX-UHFFFAOYSA-N 410.499 2.732 30 3 HFEF Nc1cccc(-c2csc(NC(=O)CCCCc3cc(C(=O)NO)no3)n2)c1 40896978 VEZHOKIXUARAOE-UHFFFAOYSA-N 401.448 2.851 30 1 HFEF N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOCC(N)=N3)c2)nc1 168215971 CNOMMSMRXLJNKB-IBGZPJMESA-N 403.364 2.583 30 1 HFEF CC[C@@H]1C(=O)OC[C@H]1Cc1c[n+](CC(=O)c2ccc(Br)cc2)cn1C 169339249 JHNBIEDNSXGEOR-PBHICJAKSA-N 406.300 2.700 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/CO)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 195211019 RIXONVTVUDLKIW-YMXZNHDGSA-N 406.475 2.633 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H](O)/C(C)=C/[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 195513639 LVPCBECJXWCROK-DVECXUPLSA-N 404.459 2.551 30 1 HFEF COCCCN=c1[nH]ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc12 474608473 MGLLPZGTTQFMEG-UHFFFAOYSA-N 402.495 2.890 30 1 HFEF CCc1[nH]c(=N)[nH]c(=N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 584905714 VLQRVOAJCWFFQG-UHFFFAOYSA-N 402.454 2.832 30 1 HFEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CNCCN2)cc1 587883738 VKXPEYSZHQQEBT-HXUWFJFHSA-N 402.325 2.938 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1F)NC(=O)C2=O 587895311 FGYDUIFVUFJESE-UHFFFAOYSA-N 405.212 2.978 30 1 HFEF CCC=CCC=CCCC=C(C#CC#CCCC(=O)OC[C@H](O)CO)OC(C)=O 2356570798 WCLDOFZIDWTNDW-OAQYLSRUSA-N 402.487 2.810 30 1 HFEF CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CCCC1 13745115 PCDCZPAQESZGLI-IRXDYDNUSA-N 406.548 2.572 30 1 HFEF C=C1CC[C@H](OC(C)=O)[C@](C)(O)CC[C@@H](C(=C)C(=O)O)C[C@@H](O)[C@@]2(C)CC[C@@H]1O2 40934347 ATRGDNJWFZXSPI-WEUXUUONSA-N 410.507 2.745 30 1 HFEF CCc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 40975648 CUWRDADPFHLEIY-YKSBVNFPSA-N 419.481 2.916 30 1 HFEF C=CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204896 BCRSGFYTWKNUGR-SFHVURJKSA-N 406.461 2.984 30 1 HFEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95866512 CUKAYYLHQUPALW-WMTXJRDZSA-N 420.484 2.789 30 1 HFEF Cc1c[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(N)=O)ccc4[nH]1)C3=CC2=O 101333913 JXHSRODBLVZYRD-VERVWZFWSA-N 401.426 2.789 30 1 HFEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(C(N)=O)c(OC)c2)ccc1C(N)=O 102824497 XWOVELGCHAVBOS-KOBPDPAPSA-N 422.437 2.639 30 1 HFEF COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@@]12C=CC(=O)[C@H]3ON2c1ccccc1 253691709 VKBCMUQRUIZQEG-QVGHQYEOSA-N 404.466 2.597 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O[C@@H]2CCCNC2)nc1 587887491 PCMQEBWGXWTZAC-QGZVFWFLSA-N 419.312 2.625 30 1 HFEF CC1(C)OB(c2ccc([C@@]3(C)NCCc4c(C(=O)O)cccc43)c(O)c2)OC1(C)C 963118381 CFGRUUQGXJXDHC-QHCPKHFHSA-N 409.291 2.799 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)CC(C)C)[C@@H]12 2356452019 AKZMBISSIWLBIT-WGAUWMNASA-N 406.475 2.871 30 1 HFEF COCCN1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 201217705 VVAPMAXSFKLICB-LRARRHDQSA-N 421.541 2.578 30 1 HFEF CC(C)C(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3C=C4C(=O)C[C@@H](C[C@H](O)C[C@@H]3C=C[C@@H]21)OC4=O 2356470975 MZJTYQKDPUVKJE-WHRPFUDQSA-N 402.487 2.594 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 101760384 GHYQAZLCOXMXSD-XXPDITOVSA-N 404.459 2.553 30 1 HFEF CN(C)S(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169685149 GFTITMJHCIVSRH-VDLQQMNMSA-N 400.485 2.985 30 1 HFEF CCCCCCCC(=O)O[C@@H]1[C@@H]2[C@H](CC1(C)C)[C@H](O)[C@]13O[C@@H]1[C@H](O)[C@@]1(CO1)[C@@]23C 257504314 OMZMPIPAPFDGKE-AHTYUZEASA-N 408.535 2.583 30 1 HFEF Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CN(C(=O)CC#N)CC34CCCC4)n2)cn1 1772624577 HDJZNVUYOBMRHP-OAHLLOKOSA-N 414.901 2.704 30 1 HFEF CC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 58519540 CMOYCXHQVNWCLN-ZPXFZMPLSA-N 420.477 2.990 30 1 HFEF CN(C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C)c1ccccc1 58534881 NUQDAEDQGYBVBV-LJQANCHMSA-N 418.538 2.771 30 1 HFEF CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)[C@@H](O)/C=C/C(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 195496804 GCIKKGSNXSCKCP-ZGJRFMMCSA-N 401.547 2.933 30 1 HFEF N#Cc1nc(Cl)cc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c12 587024180 PGHCSIKXICBRMM-UHFFFAOYSA-N 410.850 2.968 30 1 HFEF Cc1c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(=O)n(C)c(=O)n1C 963193223 RYHLYIFJHRBSNS-IFMALSPDSA-N 400.482 2.605 30 1 HFEF N#CCNC[C@H]1CC[C@H](N2CN(CC(F)(F)F)C(=O)c3c[nH]c4nccc-4c32)CC1 1772610549 WUFVCJVJPCLFKL-HDJSIYSDSA-N 420.439 2.968 30 1 HFEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@@]3(C)[C@H](O)CC=C(C)C(=O)O)C1=O 2356382005 JJZAZDAEVNRFGT-HDSUKNQSSA-N 416.426 2.512 30 1 HFEF C[C@@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12 29126922 IDBFQWPIXHNQQC-GANFFNEQSA-N 422.222 2.610 30 1 HFEF CC#CCOc1ccc(C(=O)Nc2ccc3c(c2)[C@]2(CCO3)N=C(C)C(N)=N2)nc1 169708518 ZTBPTRRMAKYTAR-JOCHJYFZSA-N 403.442 2.503 30 1 HFEF N[C@H](C(=O)O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894402 IHHIPLHZJXGTCU-SFHVURJKSA-N 409.244 2.927 30 1 HFEF C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3cc(OC)c(OC)c(OC)c3)O[C@@]2(O)CC1=O 685935675 KOZUXOZTQZOISI-KHHCVVQUSA-N 404.459 2.969 30 1 HFEF biogenic,in-vitro CC=C[C@@H]1CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@H](O)C2 2356315567 LNLLGEBYEBDKLI-KEQGGVEFSA-N 402.443 2.620 30 1 HFEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H]4C[C@@H](OC[C@@H]4C)[C@](C)(O)[C@H]23)[C@](C)(OC(=O)CCC)CC[C@H]1O 2356501922 QXOPUTCYOIAJPS-AGJFYTPRSA-N 422.562 2.995 30 1 HFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](OC(C)=O)[C@@]1(C)CC[C@@H](O1)[C@](C)(O)CCC2=O 2356507436 ADEVBUKPYQGFGW-TZHXNMQYSA-N 408.491 2.628 30 1 HFEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3OC)[C@H](O)[C@@H]2CO1 2356683038 DYYRAKRVBIKBMP-CNDZOEFASA-N 400.427 2.601 30 1 HFEF COc1cccc(NC(=O)C2=COC3=NC(=O)N(Cc4cccc(C#N)c4)CCN23)c1 206059431 JNRDSYDIZTVJIM-UHFFFAOYSA-N 417.425 2.671 30 3 HFEF O=C(c1cccnc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@H]21 95877414 PQDDPLFUVAAMMX-ZTCOLXNVSA-N 410.477 2.866 30 1 HFEF CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC(=O)N1CCC[C@H]1C#N 40915174 ZGQKJMNPBMEVCC-KSZLIROESA-N 402.926 2.585 30 1 HFEF CC(C)C[C@H](NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1)C(=O)NCC#N 82061547 RYQJCPWMFVHJKC-SFHVURJKSA-N 408.462 2.510 30 1 HFEF CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@@H](C)C2)no1 116204955 UNGZTVLHLKAKQE-HNNXBMFYSA-N 420.477 2.544 30 1 HFEF in-vitro CCCCCCCCCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 140558214 WRZPEEWYUHHKPC-PWRODBHTSA-N 420.550 2.840 30 1 HFEF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 586945619 JVGMDHSBJCTDEC-INIZCTEOSA-N 421.482 2.739 30 1 HFEF CCOC(=O)c1nn(-c2ccc(Br)cc2C(=O)O)c(OCC)c1C#N 587875423 FQVWUOZBYMZHRU-UHFFFAOYSA-N 408.208 2.780 30 1 HFEF Nc1n[nH]c(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890499 JUJMXXRHYHPRSY-UHFFFAOYSA-N 402.079 2.772 30 1 HFEF C=C1C[C@H](O)C=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1OC(C)=O 2356523074 FRXWFTRKIXXWIH-JAZQRGJZSA-N 404.459 2.551 30 1 HFEF C=CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1 1784988 FRUXVFKLCCIEKM-PMACEKPBSA-N 408.454 2.634 30 1 HFEF Cc1ccccc1S(=O)(=O)N[C@H](C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C)C 40421061 XSUIQRCUNDOUFN-FQEVSTJZSA-N 415.467 2.715 30 1 HFEF CC(=O)O[C@H]1C[C@@H]2C(OCC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2 238734805 PVKOJQHHDYMUEI-RCUFNAHASA-N 424.490 2.742 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1C(=O)NCCO 587893852 HBPMMYFJZDSZFS-UHFFFAOYSA-N 423.271 2.565 30 1 HFEF Cc1cc(COc2ccc(C(=O)N3CC[C@H](C(=O)NO)C3)cc2)c2c(n1)CCCC2 1772639549 KMHLBSMASCPHMT-KRWDZBQOSA-N 409.486 2.815 30 1 HFEF N#C[C@@]1(c2ccc(-c3c[nH]c(=N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)[C@H]2COC[C@H]21 1857586232 ITTKDEUIXAPKOU-FZWXVRBQSA-N 423.476 2.547 30 1 HFEF C=C[C@@]1(C)CCC2=C([C@H]1O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(C)=O)CC[C@@]1(C)C(=O)OC 32296782 IYGOTIYRJHDCQM-AAORXVSJSA-N 406.519 2.922 30 1 HFEF CN(C)C(=N)N/N=C/c1c2ccccc2c(/C=N/N=C(\N)N(C)C)c2ccccc12 43989817 MRCYREZXOFTGBX-BKHCZYBLSA-N 402.506 2.623 30 1 HFEF O=C(NO)c1ccc2c(c1)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2 113846339 GJVFDWCMEPXBSY-ZDUSSCGKSA-N 415.298 2.948 30 1 HFEF C[C@@H]1CN(Cc2c[nH]nc2-c2nc(C#N)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115171568 PNJVQKDFYRZQGP-GFCCVEGCSA-N 416.411 2.796 30 1 HFEF Cc1ccc(-n2cc(/C=C/C(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)nn2)cc1 653757872 RAYZWWZJGDGPDT-FMIVXFBMSA-N 422.466 2.719 30 1 HFEF COc1cc(=O)oc(C(C)=C[C@](C)(O)[C@H](O)C(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@@H]23)c1C 2356711083 HYVHGKDHDRBYPY-YDPYFZECSA-N 420.502 2.753 30 1 HFEF COc1ccc2c(c1)CC[C@H](OS(=O)(=O)C[C@@]13CC[C@@H](CC1=O)C3(C)C)C2=O 1634826 AAOLLBKWRGWTEW-LFRPXUGBSA-N 406.500 2.935 30 1 HFEF C=CC[C@@]12C=C(OC)[C@H](OC(C)=O)[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O 2356754230 ONMNNFHHDGPQPH-YWRILDCISA-N 416.470 2.933 30 1 HFEF CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]21CO1 5360191 KQEOKUJOWVGWDX-PNBTUHDLSA-N 424.490 2.742 30 1 HFEF O=C1Nc2ccccc2/C1=N\c1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 35001321 GYFCSLRGTRHYJA-OCCSQVGLSA-N 415.457 2.583 30 1 HFEF Cc1ccc(S(=O)(=O)CCCO)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 73165448 HXFQHYOBBDZAOC-UHFFFAOYSA-N 422.886 2.668 30 1 HFEF CCC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1 95875623 IGUKZIWYMFUFIN-SONWIMMPSA-N 403.526 2.643 30 1 HFEF C/C(=N\NC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1)c1ccc(Cl)cc1 96921919 ACJOFTPGKJJXDP-SSDVNMTOSA-N 404.879 2.865 30 1 HFEF O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCNCC1 13521093 HHLQXXSIVVEBOY-UHFFFAOYSA-N 410.879 2.534 30 1 HFEF COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccccc5)[C@@H](C2)N(C)CC[C@]314 27749933 WDAAUERVVKFOCP-QLBRKBSLSA-N 404.466 2.728 30 1 HFEF C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2 82210707 OWZRFJGOZHFPBS-GOSISDBHSA-N 420.444 2.727 30 1 HFEF COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4cccnc4)C[C@@H]23)cc1 95874621 VBSZYNMAIGBPDS-GVAUOCQISA-N 405.542 2.504 30 1 HFEF C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)OC[C@H]1F 169702970 KYSGVAXATOXFCB-RDTXWAMCSA-N 405.792 2.896 30 1 HFEF C=C1OC(=O)C2=C1O[C@H]1C[C@](C)(C[C@@H](O)[C@@H]1OC(=O)c1ccc3ccccc3c1)C2=O 1772631140 GAOTWGLARBFDNP-ODNSNXTGSA-N 420.417 2.819 30 1 HFEF CC(C)c1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 33417397 FFFYLIDSAKFNSD-KQWNVCNZSA-N 410.522 2.719 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 33831599 FOCCASNSHDSZLN-GESKDGIDSA-N 404.459 2.553 30 1 HFEF biogenic,in-vitro CCOC(=O)[C@H](C)/N=C1\CCN(C(=O)[C@H](C)CS)[C@H]1Cc1ccc(OC)cc1 299812581 PZWHURODFYXCPJ-MCVKSYGPSA-N 406.548 2.797 30 1 HFEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](OC(C)=O)/C(C)=C/CC[C@@]1(C)O[C@H]21 523042075 LVSYJPJJICOXAF-JTYALWGNSA-N 404.459 2.792 30 1 HFEF biogenic CC=C[C@@H]1CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@@H](O)C2 2356315560 LNLLGEBYEBDKLI-GHNFSYLKSA-N 402.443 2.620 30 1 HFEF CN1CCN(Cc2cccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)cc3)c2)CC1 45254850 VHTPUXBMDCWLFR-WGDLNXRISA-N 405.498 2.849 30 1 HFEF 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404.825 2.925 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(OCC)CC[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3 2356586915 RVESBZUJKVETTH-BORKMBCGSA-N 406.475 2.587 30 1 HFEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC=C(C)[C@H](O)C1 2356603956 QPABIZMBQKAQNF-JJKVLNBSSA-N 424.534 2.833 30 1 HFEF CC1=CC[C@H](O)C=CC(C)=C[C@H](NC(=O)[C@H](C)O)[C@@H](C)C(=O)C(C)=CC[C@H](O)C=C1 2356681517 WNPBZRKAWLYSOP-CTWRKMMKSA-N 417.546 2.524 30 1 HFEF C=Cc1ccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 40568490 QTQUDKWFMYMSFF-RTBURBONSA-N 412.511 2.560 30 1 HFEF CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCC#N)CC3)oc(=O)c12 43122926 GRLHORUCGJUPEE-UHFFFAOYSA-N 419.485 2.857 30 1 HFEF N/C(=N/O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)/C(=N/O)c2ccccc2-3)c1 102939830 HUIHLSDJNYBMSR-ZBJSNUHESA-N 408.439 2.789 30 1 HFEF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(C#N)cc(Br)c2[nH]1 586945133 YAJGEKHRUYVNNF-UHFFFAOYSA-N 409.265 2.815 30 1 HFEF COC(=O)c1ccc(C2=C[C@]3(C=CC2=O)N[C@H](C(=O)O)Cc2cc(F)ccc23)cc1 962890100 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CN(C)C(=O)c1cccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@@H]2CO)c1 95667691 LCDYMEUQTYZOBC-YPAWHYETSA-N 403.482 2.644 30 1 HFEF CC(=O)c1ccc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1O 169708188 OGGXAJNXVKYGRL-FQEVSTJZSA-N 405.472 2.503 30 1 HFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([C@@H](N)C(=O)O)c1 587878959 ZLWHXVZPMRLTGW-LJQANCHMSA-N 421.280 2.797 30 1 HFEF CNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)OC 587885607 QDXAMUSCLIQUKG-UHFFFAOYSA-N 406.269 2.927 30 1 HFEF C=C1OC(=O)C2=C1O[C@H]1C[C@](C)(C[C@@H](OC(=O)c3ccc4ccccc4c3)[C@H]1O)C2=O 1772632958 VPBKAQBVHPNHGF-VWFBZHOWSA-N 420.417 2.819 30 1 HFEF C#CCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 66258347 YQNUTERILOKBCV-WIYYLYMNSA-N 400.383 2.606 30 1 HFEF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)OCC(=O)N1CC#C/C=C/C#CCC1 169298340 SERJTBVQNWOZKO-KTBYTZPXSA-N 408.498 2.892 30 1 HFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 1857580669 KPNIDZCPPLWNTK-UPCFSRMUSA-N 416.514 2.519 30 1 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406.475 2.778 30 1 HFEF COC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CCCCCCC(=O)NO 13475078 KGDCCSPJLMHVML-IBGZPJMESA-N 400.475 2.886 30 1 HFEF CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccc1 28349571 BMOXGURTWHMBKI-LJQANCHMSA-N 421.526 2.544 30 1 HFEF CC1=C[C@@H]2/C=C(/C)CC[C@H](O)[C@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]3[C@H]1C 36374500 GCIKKGSNXSCKCP-PBVRPARFSA-N 401.547 2.933 30 1 HFEF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CC3CCCC3)ccc1-2 142928766 IRWVHUUXYLAIAL-HXUWFJFHSA-N 406.482 2.802 30 1 HFEF N#Cc1cnc(NC(=O)N2CCCc3ccc(C=O)nc32)cc1OC[C@H]1CCCO1 1772657905 JLGPVFMSMFEQTJ-QGZVFWFLSA-N 407.430 2.703 30 1 HFEF Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2C[C@@H]1CCCN(C[C@@H]2CO2)C1 1857535959 WHHVHXACWHZFJP-GDBMZVCRSA-N 407.474 2.520 30 1 HFEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95664800 AVHMIGABOPQXAA-ZDXQCDESSA-N 420.484 2.789 30 1 HFEF CS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587896824 VQBZCBFZSFNFRL-UHFFFAOYSA-N 411.310 2.690 30 1 HFEF C=CCC1=C[C@@]2(OC)C(=O)[C@@](OC)(C1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 2356391964 JRFQBNCUNXLLQL-TYTLQBBQSA-N 400.427 2.582 30 1 HFEF C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccco2)C1=O 199245201 VMBRXKGWHPDDPR-WAIKUNEKSA-N 412.486 2.631 30 3 HFEF COc1ccc2c(c1)/C(=N/n1cc(O)n(CCCCN3CCCCC3)c1=O)CCO2 169721366 UGNRGLDJHAEIHL-FCDQGJHFSA-N 414.506 2.665 30 1 HFEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](OC(C)=O)[C@](C)(CCC2=O)O1 238771225 JSILRCIAUYHSMM-UHNHAYRVSA-N 408.491 2.628 30 1 HFEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)[C@H](C)[C@@H]2C=CC(=O)[C@]21C 2356474023 ZLWAKVSCBOOWRI-NIQQVVMJSA-N 416.470 2.551 30 1 HFEF O=C1NC(=O)[C@@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 3813953 DBJZEZPHQRLEHD-GOSISDBHSA-N 407.419 2.860 30 1 HFEF O=C(O)CN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21 1857629250 JAQXSISJHIGYFQ-GFMRDNFCSA-N 419.462 2.840 30 1 HFEF N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3C[C@H](F)CN32)cc1 96940495 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n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1 19499756 IXRJMJJIIIJPOS-UHFFFAOYSA-N 420.521 2.569 30 3 HFEF COc1cc2ncn(-c3cc(OCCN4CCOCC4)c(C#N)s3)c2cc1OC 28604246 SMNBJSTVVSVRCC-UHFFFAOYSA-N 414.487 2.687 30 1 HFEF N#Cc1c(-c2ccc(OCC(N)=O)cc2)c(C#N)c2nc3c(Cl)cccc3n2c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c1ccc([C@@H]2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccco2)cc1 15952313 ABGHTLAXEBVPQO-YMQJMOIJSA-N 401.422 2.683 30 3 HFEF COc1ccc(Cl)cc1C#CCc1ccccc1S(=O)(=O)N1CCOCC1 587919191 INRCBRWJEUVHKQ-UHFFFAOYSA-N 405.903 2.964 30 1 HFEF CC1(C)OB(c2cccc([C@@]3(C)N[C@H](C(=O)O)Cc4cccc(F)c43)c2)OC1(C)C 962892515 GBRSBHIQLPTSMZ-FDDCHVKYSA-N 411.282 2.987 30 1 HFEF N#CCCCC[C@@]1(c2ccccc2F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963218429 SITBSUIVQZTEBL-SFYKDHMMSA-N 421.476 2.634 30 1 HFEF C=C1[C@H]2C(=O)[C@@]3(C)C[C@@]4(CC[C@@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@H]24)[C@]12COC(=O)[C@@H]2[C@@H]3O 2356660599 IWGWFWNCLYTAHJ-XAXAJAOKSA-N 410.510 2.869 30 1 HFEF Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1 299834473 LLPRSLPCGOKYPB-AWQFTUOYSA-N 413.484 2.913 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCOCC2)s1 587898394 HJKQLVFNFGRSHA-UHFFFAOYSA-N 410.326 2.997 30 1 HFEF NC(=O)c1ccc[n+](CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)c1 653708055 UHVPFWIMNGFPLU-UHFFFAOYSA-O 403.487 2.912 30 1 HFEF Cc1nnc(-c2ccncc2N2CCC(F)(C(=O)N3CCC[C@@H]3C#N)CC2)s1 1857579039 LKQZOLASLWIOKL-CQSZACIVSA-N 400.483 2.732 30 1 HFEF C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCc2ccc(CO)cc2)O1 12482311 PFNFLIQZTKQYNI-VWNXMTODSA-N 401.462 2.840 30 3 HFEF O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccccc2F)CC1 96908838 IKBXBRLFNFYAPI-UHFFFAOYSA-N 417.897 2.832 30 1 HFEF CC=CC=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C=O)CCCC(C)(C)[C@@H]12 2356309220 NCYFJSQIWJCDCE-BAJOOJPFSA-N 400.471 2.826 30 1 HFEF CC(=O)OCC1=CO[C@H](OC(=O)C=C(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@@]21CO1 2356686289 ZHFDCOHUCIESBS-MVWVFHAYSA-N 420.458 2.582 30 1 HFEF CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OC[C@@H](O)CN1CCN(C)CC1 27859887 JPNVKTIHXHTHRH-DOZBRYHWSA-N 410.514 2.683 30 1 HFEF CN(C)c1ccc(C#Cc2cnc(OCCO)c(I)c2)cc1 28822526 ZAFMFCYTFSTOIW-UHFFFAOYSA-N 408.239 2.523 30 1 HFEF N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1 84689200 ZLFSNVWAHBDKKJ-CYBMUJFWSA-N 423.844 2.831 30 1 HFEF CCOC(=O)c1nn(-c2ccc(Br)cc2[N+](=O)[O-])c(OCC)c1C#N 587876192 MFNPKIYQMGYWIP-UHFFFAOYSA-N 409.196 2.990 30 1 HFEF C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@H]2C[C@@H](OC(=O)C(=C)C)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21 2356603247 DFCLHINCVSRYBX-NBAOICMMSA-N 416.470 2.958 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356635104 RZPYEYZQYKEIDA-ZRNYENFQSA-N 404.459 2.553 30 1 HFEF CC(=O)O[C@H](C[C@@]12COC(=O)[C@@H]1CC=CC2=O)C1=C(C)C[C@H](c2ccoc2)OC1=O 85843875 LDAPWINSHSPWIW-QNFHRHJVSA-N 414.410 2.594 30 1 HFEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2OC(=O)C(=C[C@@H]1O)[C@H]2OC 606574990 ZFJUGSLDZRJEKA-SKGGZBKCSA-N 402.443 2.702 30 1 HFEF biogenic C=CCNC(=O)N(CCC)CCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1 5784916 NEARHTGMTMCMPP-FQEVSTJZSA-N 402.539 2.585 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 29134582 XBYFQUZGOAYUQG-KAGNSPEISA-N 404.459 2.792 30 1 HFEF COc1ccc(CN2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1 35943174 JAHZUZDFJHFGMP-CMOCDZPBSA-N 401.466 2.887 30 1 HFEF COc1cccc2cc3c(nc12)[C@]1(NCC3)c2cc(C)ccc2OC(=O)[C@H]1[N+](=O)[O-] 963061326 AVIZBOMGSOLEGF-IFMALSPDSA-N 405.410 2.505 30 1 HFEF COc1ccccc1C1=NN=C2[C@H](F)CC3=C([C@H](C4CC4)C=C(C(=O)O)C3=O)N2C1 1857573402 SRFULKNMOLQIPA-XJKSGUPXSA-N 409.417 2.729 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(=O)[C@@H](C)CC)[C@H]12 2356650641 LWZYMJJNHHRHQH-JZOCTASASA-N 406.475 2.634 30 1 HFEF COc1ccc([C@H]2C[C@@H]2C(=O)NCCCC/N=C(\N)NCC=C(C)C)cc1OC 27721282 RANPFPPGQKLYQH-MSOLQXFVSA-N 402.539 2.574 30 1 HFEF O=C(c1ccccn1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@H]21 95878394 YFNIWKBOGXQVJZ-IEXUWNMDSA-N 410.477 2.866 30 1 HFEF CC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 253731952 CMOYCXHQVNWCLN-DMTVZSEGSA-N 420.477 2.990 30 1 HFEF NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587883048 UAZGSRSXHUVDAD-UHFFFAOYSA-N 406.225 2.711 30 1 HFEF CN1C(=O)C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884120 DGEWDXSTOFFGMH-UHFFFAOYSA-N 401.249 2.863 30 1 HFEF CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC1=NO[S@@](=O)N1 1857566621 ZOKUYTUIDDTJKH-NLPPIZICSA-N 414.572 2.598 30 1 HFEF CCOC(=O)C/C(=N\N=C1/NCCN1c1ccc(Cl)c(Cl)c1)C(=O)OCC 103247533 TXJXVKZIRYUVLQ-KGENOOAVSA-N 415.277 2.631 30 1 HFEF N#C[C@H]1C[C@@H](N2CC3(CCC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1 221099271 OIFSNIORYNEJNF-HFTRVMKXSA-N 423.496 2.979 30 1 HFEF O=C(NCCC(F)(F)F)c1ccc(C#CCNS(=O)(=O)c2ccccc2)cc1 98208174 DQYDOIDOCLZFRS-UHFFFAOYSA-N 410.417 2.699 30 1 HFEF in-vitro N#Cc1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCCC(=O)N2)c1 103239893 HABQUHFLUYTTAD-SFHVURJKSA-N 401.463 2.557 30 1 HFEF C[C@@](CCc1ccc(OCCCOc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O 169686494 GCKGQEDPEQOMDN-OAQYLSRUSA-N 421.515 2.776 30 1 HFEF COC(=O)c1ccc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889933 GMEYOMUELJYPFC-UHFFFAOYSA-N 407.253 2.894 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356524521 HRDYPBCEQTVWCP-VAMGGRTRSA-N 404.459 2.554 30 1 HFEF COc1ccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1CN1CCSCC1 15994288 HPSFHLYYXBEUPL-FYJGNVAPSA-N 423.535 2.696 30 3 HFEF COc1ccc(Cl)cc1NC(=S)NNC(=S)N/N=C(\C)c1ccccn1 13650685 SNVBSOJCTSKKBQ-KEBDBYFISA-N 408.940 2.833 30 1 HFEF CCN1C(=O)CC[C@H]1CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(C#N)c1 103239909 ZKFMDZYNXFFEJW-IBGZPJMESA-N 415.490 2.899 30 1 HFEF COc1cc(C#N)c(OC)n1-c1ccc(N2CCN(C)CC2)c(Br)c1 587937026 ORNMFKVFXHGHJY-UHFFFAOYSA-N 405.296 2.880 30 1 HFEF C=C1CC[C@@H](O)[C@]23CC[C@](O)(O2)[C@@]24C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]4[C@@H]13 1857594492 BNJUYPZDFJSNCX-MNWGYRPNSA-N 401.547 2.924 30 1 HFEF CCCCCCCCCC(=O)NCCCNCCCNCCCCNCCCN 43481836 NVAJTDJHRXQYRK-UHFFFAOYSA-N 413.695 2.921 30 1 HFEF Cc1nccc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c1C#Cc1ccc(N)nc1 202385531 SAXVCJYUFFLVRU-UHFFFAOYSA-N 411.509 2.822 30 1 HFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221916465 PFKMGTMZODMICS-UFGBVDADSA-N 401.466 2.715 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)C[C@H](OC(=O)/C(C)=C\C)/C=C(\C)C[C@@H](O)[C@@H]12 238744776 DQECWAUVGYBSJX-BTAQSSTFSA-N 404.459 2.553 30 1 HFEF CN1C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O 587885010 WVLZTMVHJCATLG-UHFFFAOYSA-N 401.249 2.930 30 1 HFEF C[C@@H](CF)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCCC(C)(C)O 1772577728 URVKIIFNZONLPP-AWEZNQCLSA-N 424.480 2.953 30 1 HFEF CC(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NCCC1CC1 1772648341 JMLLBPWPCVRYBT-UHFFFAOYSA-N 404.478 2.620 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(=O)[C@H](C)CC)[C@H](OC(C)=O)[C@H](O)[C@H]12 2356286863 ARQBICBBHOKZQB-OJRASUONSA-N 406.475 2.633 30 1 HFEF CC(C)=CC[C@@H]1CCC(=O)C2=C1C(=O)N[C@H](Cc1c[nH]c3cc(O)ccc13)C(=O)N2 2356393859 UYXFNWHKPGVMAY-FZKQIMNGSA-N 407.470 2.620 30 1 HFEF C[C@@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@](C)(F)CO2)c1ncccn1 219503471 MLZCEXBCFPHXNW-NHCUHLMSSA-N 424.457 2.535 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1N1CCNCC1 587880298 IZMFXATYQGUHED-UHFFFAOYSA-N 403.313 2.508 30 1 HFEF CNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] 587885186 BXVPPIOGFDDHGV-UHFFFAOYSA-N 407.257 3.357 30 1 HFEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1S(N)(=O)=O)NC(=O)CCC2 587918283 KGZRMQJCDCDVEW-UHFFFAOYSA-N 404.875 2.671 30 1 HFEF N#Cc1c[nH]c(=Nc2cccc(Br)c2)[nH]c1=NC[C@H]1CC[C@H](N)CC1 1857775360 UMACBSSJRSVZOZ-NNUKFRKNSA-N 401.312 2.628 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12 2356382572 GHYQAZLCOXMXSD-WCIQWLHISA-N 404.459 2.553 30 1 HFEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(OC)cc3OC)[C@@H](O)[C@H]2CO1 2356670911 HEERUVMQLIHKQR-HYVJGQCMSA-N 414.454 2.904 30 1 HFEF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc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c1ccccc1)N[C@@H](CCCCCC(=O)NO)C(=O)NCc1ccccc1 40576796 XPRDOZWVATXDOZ-PQORCFSTSA-N 423.513 2.957 30 1 HFEF CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)[C@H](C)O 1772641019 OSEYRHLYCDXBLO-SUMWQHHRSA-N 410.453 2.561 30 1 HFEF C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3nc[nH]c23)c2cc[nH]c2c1=O 1857587242 RLNJZBANHSVNDS-UHFFFAOYSA-N 417.469 2.921 30 1 HFEF COc1ccc(C(O)(C#CCN2CCC[C@H](C(=O)O)C2)c2ccc(OC)cc2)cc1 1857751481 UANGRJNQJXXIGJ-SFHVURJKSA-N 409.482 2.740 30 1 HFEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2OC(=O)C(=C[C@@H]1O)[C@@H]2N(C)C 2356603448 DOCIQYRCMKIGGP-VRTSWNMPSA-N 415.486 2.617 30 1 HFEF CC(C)(C)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)N[N+](=O)[O-] 13588821 HIHJTATVMRMPHK-MRXNPFEDSA-N 404.858 2.896 30 1 HFEF Cc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 29127330 AXERWECZRIZWCH-VQTJNVASSA-N 408.454 2.972 30 1 HFEF C/C(=N\OCCO)c1ccc2ncc([C@@H](C)c3c(F)cc4c(cnn4C)c3F)n2n1 68248543 FSGDBTOPVQONBI-DYHKHAQRSA-N 414.416 2.779 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2(CO)COC2)c1 587882223 PUPGWADBKZXTRC-UHFFFAOYSA-N 404.293 2.964 30 1 HFEF COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCC#N 1857605523 FCFZXPZNUOXBMS-VQTJNVASSA-N 418.497 2.614 30 1 HFEF O=C(O)C1=C[C@@H](C2CC2)C2=C(C[C@@H](F)C3=NN=C(c4ccc([N+](=O)[O-])cc4)CN32)C1=O 1857611042 QBZLINORMXULDL-XJKSGUPXSA-N 424.388 2.629 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(OC(C)=O)[C@@H]2OC(=O)[C@@H](C)[C@@H]12 2356741338 CWFHHCSLXHNASQ-FAMXCSNYSA-N 402.443 2.593 30 1 HFEF C/C(=C/Sc1ccccc1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 95614630 YEPRDHNCJFSDDD-HLJCOIPGSA-N 408.560 2.984 30 1 HFEF CCC(=O)N1CCN(CC/N=C/C2=C(O)C[C@H](c3ccc(OC)cc3)CC2=O)CC1 101882671 RTILPBSSCKKYBA-MRSJDWDVSA-N 413.518 2.579 30 1 HFEF COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)c([N+](=O)[O-])cc1OC 4049618 OUVDOIQAWJVTFT-QUCCMNQESA-N 424.413 2.734 30 1 HFEF C[C@@H]1CCCN(C(=O)C/N=C(\O)Cn2cnc3sc4c(c3c2=O)CCCC4)C1 6948025 XWUSAHKXPHZOLW-CYBMUJFWSA-N 402.520 2.552 30 1 HFEF COC(=O)C1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1 13803397 DFAIXITYTZBSLF-BJPQZVBLSA-N 416.481 2.874 30 1 HFEF C#CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc(N)c3)cc21 95558367 FMYCRASVVZVCEV-GOSISDBHSA-N 406.438 2.712 30 1 HFEF COCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(Cc4cccnc4)C[C@@H]23)cc1 95874619 VBSZYNMAIGBPDS-CCDWMCETSA-N 405.542 2.504 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 238734464 ZICYDDNYYSMLNV-MBLWBRGESA-N 404.459 2.554 30 1 HFEF COC[C@H](C)Oc1cc(C#Cc2ccccc2OC)cc(C(=O)N=c2ccn(C)[nH]2)c1 473119771 BODWNPGALYAYSL-KRWDZBQOSA-N 419.481 2.916 30 1 HFEF CCOC(=O)/C(=N/OCc1ccccc1)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962898857 GCTDFACYNZETSD-UMBRIQTDSA-N 414.433 2.776 30 1 HFEF N#Cc1ccc([C@@]2(CC3OCCO3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963223372 AHTFCQVMWIMNPK-XUZZJYLKSA-N 415.449 2.712 30 1 HFEF C[C@H](Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)C12CC3CC(CC(C3)C1)C2 1857769120 XNBWKNWCSWBFRL-QRYOHXEKSA-N 403.523 2.777 30 1 HFEF CCCC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](OC(=O)c1c(C)cc(O)cc1OC)C2 2356323930 FVBTYKMKTPOXOF-AVRDEDQJSA-N 402.443 2.969 30 1 HFEF CC(=O)OCC1=CO[C@H](OC(=O)C=C(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 2356686288 ZHFDCOHUCIESBS-GUGJDKNPSA-N 420.458 2.582 30 1 HFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 1857580668 KPNIDZCPPLWNTK-NUYYOCDESA-N 416.514 2.519 30 1 HFEF COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC3)C=C2C1=O 13817202 SJPMMUYFNDBMJH-QHCPKHFHSA-N 413.470 2.756 30 3 HFEF CN(C)C(=O)c1ccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)C3CC3)[C@H]2C#N)cc1 95663782 QALUMFZYZUROOX-BHDDXSALSA-N 403.482 2.644 30 1 HFEF O=C(O)CSCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587897174 TUIGQDHUIOTHSS-UHFFFAOYSA-N 412.298 2.676 30 1 HFEF COc1cccc(-c2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc2)c1 82065436 PPXOSHPIPKFSFB-FQEVSTJZSA-N 415.515 2.695 30 1 HFEF CCC#CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(CC)n1 82074643 OSHZHNAIFXJONG-KRWDZBQOSA-N 400.500 2.977 30 1 HFEF COc1ccc(/C=C2\CS(=O)(=O)C/C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O 299825365 ITSJXEMXCMHGEU-BSHIDLADSA-N 416.451 2.580 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCNCC2)c(F)c1 587893828 GDHZRBDLDGCEEC-UHFFFAOYSA-N 421.303 2.648 30 1 HFEF C#CCN1CCC(CN(CCOC)S(=O)(=O)c2ccc3ccccc3c2)CC1 1772569768 GWYNEKZKKCPWHH-UHFFFAOYSA-N 400.544 2.822 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](C[C@H]12)C(C)=C(OC(=O)CC(C)C)C(=O)[C@@H]3OC(C)=O 2356424473 PJGOIJNVNPXCLJ-UGDJUAFESA-N 404.459 2.878 30 1 HFEF CON=CC=CC(=O)NC=CC[C@@H]1C[C@@H]2O[C@H]2C=CC=Cc2cccc(O)c2C(=O)O1 2356705692 AHOWOFTYCJCPEK-HOJAQTOUSA-N 424.453 2.867 30 1 HFEF CSCC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26727041 ACFCLOFCDBIRRQ-PMACEKPBSA-N 414.527 2.961 30 1 HFEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CCC2)nc1 28570051 WJHDAPALFSFAQY-UHFFFAOYSA-N 400.382 2.740 30 1 HFEF CCCCCCCCCCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 70451283 FPAQFGDNJSALCJ-MIUGBVLSSA-N 418.571 2.811 30 1 HFEF biogenic,in-vitro C=C1C(=O)O[C@@H]2C[C@H](C)/C=C/C(=O)[C@@](C)(OC(C)=O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 238745835 JEDDPNVGDBMWKG-RZOUKADISA-N 404.459 2.839 30 1 HFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1OC(=O)[C@H]2[N+](=O)[O-] 587752622 SINVLVUXHUPJBZ-MTHQLEKQSA-N 421.222 2.930 30 1 HFEF COc1cc2cc(c1O)CC#Cc1c(ccc(O)c1OC)CCC(=O)C[C@@H](O)CC2 2356358223 YDKZVDPJVKYYTA-SFHVURJKSA-N 410.466 2.908 30 1 HFEF COc1cc([C@@H]2c3cc(OC)c(O)c(OC)c3[C@H](O)[C@]3(C)O[C@]23C)cc(OC)c1O 38309077 KFJQDOGRKGBSSL-ZJMJOCHXSA-N 418.442 2.859 30 1 HFEF biogenic CCN(CC)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N 587889978 ISWDATUSHIPSOI-UHFFFAOYSA-N 406.317 2.922 30 1 HFEF CC(C)=C[C@H](C)C[C@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)[C@@H](O)CC1=O 2356460597 BYLZXAMDXFCHOS-VMXDCPSBSA-N 421.534 2.881 30 1 HFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(-c2nn[nH]n2)c1 587878676 OVNYZUOZTUGJRZ-UHFFFAOYSA-N 416.268 2.893 30 1 HFEF Cn1c(=O)oc(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587885108 XXKHJYGLZIZJOH-UHFFFAOYSA-N 417.248 2.509 30 1 HFEF Cn1nnc2cc(C(=O)O)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888445 HTXFOVNMSFKLDC-UHFFFAOYSA-N 417.252 2.684 30 1 HFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1ccc(F)cc1 1857594737 WNMUEXWXSFKSAY-KRWDZBQOSA-N 419.464 2.887 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(OC(C)=O)[C@@H]2OC(=O)[C@H](C)[C@@H]12 2356741340 CWFHHCSLXHNASQ-NYZJVDBFSA-N 402.443 2.593 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 29134578 XBYFQUZGOAYUQG-RGSGPBLASA-N 404.459 2.792 30 1 HFEF C=C(CN(CCCC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1ncccn1)NO 72190064 RQNVLLHARFXNPH-SFHVURJKSA-N 416.526 2.764 30 1 HFEF in-vivo CCC#CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(CC)n1 82074642 OSHZHNAIFXJONG-QGZVFWFLSA-N 400.500 2.977 30 1 HFEF COC(=O)[C@@H]1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1 253637115 DFAIXITYTZBSLF-MZZMTWHPSA-N 416.481 2.874 30 1 HFEF CS(=O)(=O)c1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895227 DMMMJDBOZNGYAF-UHFFFAOYSA-N 411.310 2.690 30 1 HFEF N#Cc1c(N)nc(SCC2=NCCN2)c(C#N)c1-c1ccc(OCC2CC2)cc1 1857753518 AANFSPVRHYCMPL-UHFFFAOYSA-N 404.499 2.957 30 1 HFEF C=C1CC[C@H]2[C@](C(=O)OC)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC1=C[C@H](O)OC1=O 2356519601 ITAHZIHVJCUBKP-RPHVIWAUSA-N 406.475 2.673 30 1 HFEF CC[C@]1(OC)CC[C@@]2(CO1)[C@@H]1CCC3=C4[C@@H](CC3=O)[C@H](C(=O)OC)C[C@@]42CN(C)C1 84654447 YZTJRNSTYVZUFL-UBKHJQIPSA-N 417.546 2.956 30 1 HFEF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95866334 PPFCAUILXFDUED-SONWIMMPSA-N 420.553 2.916 30 1 HFEF CCN(CC)c1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@@H](C)[C@H](C)OC2=O 169361856 MZOSAKMSYVFNOM-BDUUROPASA-N 417.502 2.684 30 1 HFEF CC(=O)O[C@H]1CC[C@@H]2[C@]34C[C@@H](c5ccoc5)O[C@@H]3OC[C@]2([C@H](O)C[C@H]4C)[C@@]12CO2 238761509 VATZGOROHSVECH-IGUHKTPLSA-N 404.459 2.582 30 1 HFEF CCCC[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc1nc2ccccc2s1 3818041 UZGKPXAUMDCNLF-HIFRSBDPSA-N 418.519 2.928 30 1 HFEF Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)C2CCC2)c1 27204821 LXICDNRAGBGHCP-UHFFFAOYSA-N 400.479 2.757 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 33831142 LVPCBECJXWCROK-QNOHUOMJSA-N 404.459 2.551 30 1 HFEF biogenic,in-vitro C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O 72171978 VWKWLVNURGSWPO-WGGDPNRLSA-N 424.921 2.776 30 1 HFEF CC(=O)O[C@@]1(C)C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)c3ccccc3)[C@H]21 238738428 AXEYDQJDBPTEEC-KYKJIDKVSA-N 424.449 2.941 30 1 HFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(C)nc3[nH]2)cc1 586960544 ZOGRMPZWXVRXTG-UHFFFAOYSA-N 405.476 2.513 30 1 HFEF COc1c2c(cc3c1[C@H](C#N)[C@@H]1COC(=O)[C@H]1[C@@H]3c1ccc3c(c1)OCO3)OCO2 2356338682 BLNRXJFJIJOONY-OESLAJAZSA-N 407.378 2.694 30 1 HFEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@](C)(O)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H]([C@H](C)O)C1=O 2356445060 SNXAKSRHGXBEES-JRVBCVCXSA-N 403.519 2.573 30 1 HFEF Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(NCCn2ccc(O)nc2=O)n1 1772641986 MFGFMTOTLBXPHX-UHFFFAOYSA-N 412.837 2.785 30 1 HFEF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(OCc2nonc2C#N)c1 27621429 QDCGMJSGRZCKOA-WENBPLFZSA-N 424.413 2.941 30 1 HFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95866332 PPFCAUILXFDUED-ARNLJNQMSA-N 420.553 2.916 30 1 HFEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(O)c1CN1CCOCC1)CO2 1772608163 PJTYESQQYUUSDD-MHWRWJLKSA-N 411.454 2.900 30 1 HFEF Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)n1 587891405 CJCIENHPPSLMFN-UHFFFAOYSA-N 403.191 3.095 30 1 HFEF Cc1ccc2c(=O)nc(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)[nH]n12 653878741 CEKWANGMSIIGAG-UHFFFAOYSA-N 419.485 2.595 30 1 HFEF COCCOc1cc2ncnc(/N=C3/CC(=O)C(SC)=CC3=O)c2cc1OC 169719118 XEMRUJDXCHWYAV-XKZIYDEJSA-N 401.444 2.525 30 1 HFEF CN1C[C@H]2C(C(=O)OC(C)(C)C)=NCN2c2ccc(C#C[Si](C)(C)C)cc2C1=O 170098885 BBSNJCBFCWNPBH-SFHVURJKSA-N 411.578 2.930 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356520175 CQQYXDCCHDXYPR-ZRNYENFQSA-N 404.459 2.553 30 1 HFEF CC=C(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)[C@@H]3C(=C(C)C)C[C@H](OC(C)=O)[C@@H]12 2356568238 ILIBUOYKGUCWNA-ONCDUWEWSA-N 416.470 2.839 30 1 HFEF C=C1CC=C[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1OC(C)=O 2356680527 LFKBLIWHUDKXNZ-SHUHUVMISA-N 404.459 2.551 30 1 HFEF N#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1 48999874 BMUQBXPJHZHPET-UHFFFAOYSA-N 414.469 2.977 30 1 HFEF N#Cc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1 49785150 COXSGVQUHDKWRZ-UHFFFAOYSA-N 407.409 2.700 30 1 HFEF N#CC1(c2cc(F)ccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1 72109898 GQDDQEMOFYQRRY-UHFFFAOYSA-N 406.417 2.589 30 1 HFEF CCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95661482 AVHMIGABOPQXAA-FIXSFTCYSA-N 420.484 2.789 30 1 HFEF COc1cccc2c1O[C@H]1C=C(OC[C@]3(C)CO3)C=C(OC[C@@]3(C)CO3)[C@@H]1C2=O 169292626 WWHGMIKCBTWRIH-HXHBTQRASA-N 400.427 2.648 30 1 HFEF Cc1ccc2c(c1)[C@]1(N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)[C@H]([N+](=O)[O-])C2=O 962729932 LFOFAZDDOIWDTO-WDYCEAGBSA-N 404.344 2.726 30 1 HFEF Cc1cc(Nc2ccc3c(n2)C(=O)N([C@H](C)/C(O)=N/CCc2ccccn2)C3)n(C)n1 82083526 ZYFCYSWALCDCON-OAHLLOKOSA-N 419.489 2.806 30 1 HFEF CC=CC=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C=O)CCCC(C)(C)[C@H]12 2356309223 NCYFJSQIWJCDCE-IQWFGDOHSA-N 400.471 2.826 30 1 HFEF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@@]31CC[C@@](O)(C(C)C)OC1 2356396497 MRZAQYFSIICQSB-ANVQEZQZSA-N 417.546 2.548 30 1 HFEF C=C[C@@H]1[C@H](C)OC=C(C(=O)O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@H](C)[C@@H]3[C@H]2C)[C@H]1CCO 2356708245 HQISYZXIQKIVLQ-MEQAYIFTSA-N 420.502 2.749 30 1 HFEF COc1ccccc1-c1c(C#N)c(SCC(=O)N2CCCC2)nc(C)c1C(N)=O 4166303 ULEOWSHHAJMDQS-UHFFFAOYSA-N 410.499 2.751 30 3 HFEF C/C(=N\NC(=S)NNC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1 13650662 NCSVUZFMMVHSLA-DJKKODMXSA-N 423.911 2.733 30 1 HFEF CCOC(=O)c1sc(NC(=O)c2ccccc2NS(C)(=O)=O)c(C#N)c1C 96922927 QQIOHNMVPCRMTA-UHFFFAOYSA-N 407.473 2.729 30 1 HFEF C/C(=N\OCC(=O)Nc1cccc(F)c1)C1=C(O)c2ccccc2S(=O)(=O)N1C 103264399 BMMOBOPMMZFTKK-WSDLNYQXSA-N 419.434 2.718 30 1 HFEF N#C[C@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)cc(F)cc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219323907 JXBUJYJOAVTEFA-IRHLFGLPSA-N 422.435 2.651 30 1 HFEF COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C#N)cc1 299837975 PTVBOBIBFVUWSM-UHFFFAOYSA-N 411.468 2.677 30 1 HFEF N[C@H](Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O 587878964 DMLZSGMCLHVNBW-GOSISDBHSA-N 405.281 2.658 30 1 HFEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)c(O)c3OC)C(=O)C2=CO1 2356500420 VKQIAFMFEISHPG-QFIPXVFZSA-N 412.394 2.783 30 1 HFEF CCC=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@](O)([C@H](C)O)O1 2356509064 AUFZONTTXOTOPS-HPZRWMAVSA-N 408.535 2.926 30 1 HFEF C=C1CC[C@H](O)[C@@]23CC[C@@](O)(O2)[C@]24C(=O)N[C@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@H]4[C@@H]13 2356745466 BNJUYPZDFJSNCX-OMVOLVRSSA-N 401.547 2.924 30 1 HFEF Cc1cccnc1C1(C#N)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1 59260499 IQKHKNUBDIWVOZ-UHFFFAOYSA-N 402.454 2.759 30 1 HFEF Cc1nn(CCO)c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587888975 VCAHNWWAZXPKGP-UHFFFAOYSA-N 417.296 2.749 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(N2CCOCC2)ccn1 587889597 OTARSAVFIQVUSF-UHFFFAOYSA-N 404.297 2.935 30 1 HFEF N#CCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 1772614449 ZGBUCTIEVJCOTA-UHFFFAOYSA-N 413.445 2.751 30 1 HFEF C[C@H](/C(O)=N/Cc1ccc2c(c1)OCO2)N1Cc2ccc(-c3ccnn3C)nc2C1=O 82083749 BCLMJPPIGUQPBZ-CYBMUJFWSA-N 419.441 2.712 30 1 HFEF Cc1nnc(-c2ccncc2N2CCC(C(=O)N3CC(F)(F)C[C@@H]3C#N)CC2)s1 1857602810 DUTPVYNSUKMCQK-CQSZACIVSA-N 418.473 2.885 30 1 HFEF CC[C@H](C#N)C1(F)CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)CC1 1857618416 BFCCYXVVKNGLFV-CQSZACIVSA-N 412.469 2.659 30 1 HFEF COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C[C@H](C)OC)=C(O)C3=C[C@H](O)[C@@H]21 2356730834 JRQDGKLGVLDGCG-OFTNXWLBSA-N 406.475 2.905 30 1 HFEF Nc1nc(Br)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889831 ZEYLKBTXKOTOIY-UHFFFAOYSA-N 414.090 2.839 30 1 HFEF C=CCNC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1 2356307690 LLWJYIBUILEHPM-WIYYLYMNSA-N 416.481 2.877 30 1 HFEF CC(=CC(=O)OC(CO)CO)CC[C@]1(C)[C@H](C)C(=O)C[C@@]2(C)C(C)=CC(=O)C[C@@H]12 2356401816 PECFRAIUROEFFV-JPVDLGIESA-N 406.519 2.766 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(COC(C)=O)[C@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 2356484795 ICDCZVRCEQHNOD-FOGBYNIYSA-N 406.475 2.633 30 1 HFEF C=CC/N=C(\O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21 6780832 VPCXMDOTZIQQSY-UHFFFAOYSA-N 423.560 2.833 30 1 HFEF C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)N5CCOCC5)[C@H]4CC[C@]3(C2)[C@@H]1O 103144672 UYNOWJSNZYZUSW-JRMZJTJDSA-N 418.578 2.691 30 1 HFEF Cc1nc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2C2CC3C2)no1 473227429 GXKUKWOBIDFIQM-BOOFNHFASA-N 406.467 2.834 30 1 HFEF COC(=O)C1=CCCC2=C[C@@H](CC(C(=O)OC)=C[C@H]3O[C@@]3(C(C)C)CC1)OC2=O 2356795699 MJGOVMRGFAXEAR-NJNPRVFISA-N 404.459 2.795 30 1 HFEF CCOCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 28569979 DBNAJPGKFUTYCM-UHFFFAOYSA-N 420.438 2.690 30 1 HFEF COc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)C3CCOCC3)[C@H]2CO)cc1 95667629 AJNZNFUADMDXLZ-VJBWXMMDSA-N 406.482 2.968 30 1 HFEF CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CCC)O2 95708605 GFWXOVXXNKYBGU-OPYAIIAOSA-N 401.551 2.795 30 1 HFEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@H]23)cc1 95866514 CUKAYYLHQUPALW-CQOQZXRMSA-N 420.484 2.789 30 1 HFEF CC(C)[C@@](O)(C[C@H]1C(=O)/C(=C(\O)[C@@H]2[C@H](C)C=C[C@@H]3CCCC[C@H]32)C(=O)N1C)C(=O)O 101340033 DIFKWHRMEGFLSD-DBEUHZBBSA-N 419.518 2.699 30 1 HFEF C#CCOC[C@@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 169685037 HJCQPQSBWJALDF-AQVVVCNESA-N 409.526 2.789 30 1 HFEF CCOC(=O)C(=O)C[C@]1(c2ccc(C#N)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428273 JESJEZVWELFKNK-UZUQRXQVSA-N 405.406 2.732 30 1 HFEF C=CC(C)(C)[C@]12Nc3ccccc3[C@]1(O)C[C@@H]1C(=O)O[C@H](Cc3ccccc3)C(=O)N12 2356337874 GBMUTTKBDFEONI-GQUJEBGOSA-N 418.493 2.977 30 1 HFEF C[C@@H]1CCCCN1C(=O)C/N=C(\O)Cn1cnc2sc3c(c2c1=O)CCCC3 2924766 XHNXQGIZAZTHOP-CYBMUJFWSA-N 402.520 2.694 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@@H]12 103554534 GAXRUMYQEOEBKW-UHIMBCETSA-N 404.459 2.554 30 1 HFEF biogenic,in-vitro N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@@H]4CCS(=O)(=O)C4)ccc3c2)cc1 584629740 NCQVEACMGYDASM-MRXNPFEDSA-N 407.451 2.816 30 1 HFEF Cc1cnc(Nc2cnn(C)c2)nc1NC1CCC2(CC1)CCN(C(=O)CC#N)C2 1772649462 NMCWENYNNAIITJ-UHFFFAOYSA-N 408.510 2.749 30 1 HFEF O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCC[C@@H]1C1CCCC1 13745896 HRDDJICDQHWWMF-OTWHNJEPSA-N 418.559 2.668 30 1 HFEF C[C@H](Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(N)=O 587879067 HXGHRSXZOFAUJS-ZDUSSCGKSA-N 405.281 2.956 30 1 HFEF CC1=C2C[C@@]3(N[C@H](C(=O)O)Cc4cccc(F)c43)C(=O)C=C2Oc2cc(O)c(O)cc21 962898944 PGZCQPNHTCFHCI-NPMXOYFQSA-N 423.396 2.754 30 1 HFEF CC(C)C[C@H](NC(=O)c1cccc(OCCCc2cccnc2)c1)C(=O)NCC#N 82061556 GSHPBCJOPKIICK-NRFANRHFSA-N 408.502 2.877 30 1 HFEF CC[C@@]1(OC)CC[C@@]2(CO1)[C@@H]1CCC3=C4[C@H](CC3=O)[C@H](C(=O)OC)C[C@@]42CN(C)C1 84654442 YZTJRNSTYVZUFL-ROQVDSSOSA-N 417.546 2.956 30 1 HFEF NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCCN3CCOCC3)cc1)C2=O 169348813 CURYXPUPJGUGJZ-HKWRFOASSA-N 408.454 2.503 30 1 HFEF CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCOCC4)c(C#N)c3)n2)cn1 199449903 JLVONXLIOXMPBA-UHFFFAOYSA-N 415.457 2.949 30 1 HFEF CC(C)(C)NC(=O)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C 213413887 VHDLIHHMSRFRJB-MJGOQNOKSA-N 419.566 2.967 30 1 HFEF C=CC[C@]12C=C(OC)[C@H](O)[C@](OC)(C1=O)[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 238783270 LHZRRYALKGUVBW-GBCVGWTQSA-N 402.443 2.579 30 1 HFEF N#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2)CC1 1857596480 NKGJGVYTQADDEB-UHFFFAOYSA-N 414.469 2.554 30 1 HFEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=C(Cl)C2=O 2356544645 XIDUVLQPKPDYDT-HHZFNFLZSA-N 410.938 2.714 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(COCC)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3 2356568123 GMQOWRODWOCBTO-XPMXXILHSA-N 406.475 2.587 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCC=C(COC(=O)CC(C)C)[C@@H](O)C[C@@H]12 2356634837 OPVPNOGTBBMACR-SLFFLAALSA-N 406.475 2.634 30 1 HFEF C=CCN(C)c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1 82067141 OBSJWRNMIAYFEN-UHFFFAOYSA-N 412.494 2.719 30 1 HFEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCOCC1 95600783 AUDWFMRWHHNNAT-VXNXHJTFSA-N 418.468 2.831 30 1 HFEF C=CCc1cccc2nc([C@H](NS(=O)(=O)c3ccc(OC)cc3)[C@@H](C)O)[nH]c12 586936504 PCMKHYZFHCRTIG-FZKQIMNGSA-N 401.488 2.700 30 1 HFEF C=CC[C@@]12C=C(OC)C(=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]1C)[C@H]2O 2356558078 LIMAHKTZLOPDFY-UVACFKPUSA-N 402.443 2.579 30 1 HFEF N#Cc1cccc(CN2CCC[C@@H]2c2nc(C3=CN[C](N4CCOCC4)C=C3)no2)c1 2356830647 VFTKBRICPZZCGG-HXUWFJFHSA-N 417.493 2.600 30 1 HFEF CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C 13489669 IDHHFWWIAXZCEN-MOPGFXCFSA-N 417.623 2.891 30 1 HFEF COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CC(C)(C)C)C(=O)NO)cc1 13764169 ZGRVOFLPJDUPKV-GOSISDBHSA-N 421.519 2.591 30 1 HFEF C=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@H](O)[C@@](O)(CCNC(=N)NC)[C@H]2C1 85549758 GVGSJJACLILKTL-PWCQDKJGSA-N 407.599 2.536 30 1 HFEF biogenic,in-vitro CC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO 95874091 ZKXNOCFWNLIRMN-DSITVLBTSA-N 406.501 2.997 30 1 HFEF O=C1C=C[C@@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c2c(O)ccc(O)c21 962657546 CEDBAFIDTZAFGW-RPWUZVMVSA-N 416.433 2.741 30 1 HFEF CCCCc1nn(CC#N)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832677 NBRAGACAUUXAOS-UHFFFAOYSA-N 414.473 2.806 30 1 HFEF C=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 66098395 KBXXLFWIFHCVTA-SJORKVTESA-N 420.535 2.591 30 1 HFEF Cc1n[nH]c2nc3c(c(=O)n12)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N3 102809085 UCYCLZUYOQPMLV-OAHLLOKOSA-N 420.429 2.835 30 1 HFEF CCc1ncnc(N2CCc3cc(OC)c(OC)cc3C2)c1C#Cc1ccc(N)nc1 149262891 XWUCMYDWFRNEDL-UHFFFAOYSA-N 415.497 2.996 30 1 HFEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)n3)CC[C@H]2C)c1 169307317 YCTDBSHMGRSRHQ-MOPGFXCFSA-N 415.497 2.755 30 1 HFEF Cn1nc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587890431 GKHQVTHEQNABLJ-UHFFFAOYSA-N 416.106 2.782 30 1 HFEF CN(C)CCn1c(N)c(-c2nc3ccc(Cl)cc3[nH]2)c2nc(C#N)c(C#N)nc21 653688538 LHAWLHFIMMTEJP-UHFFFAOYSA-N 405.853 2.515 30 1 HFEF C[C@H](Cc1ccncc1)NC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 26825622 XZPODEXGMQKNGW-AXNZHVIBSA-N 412.521 2.905 30 1 HFEF CN(C)CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2 28826095 ZIALIEWJOUMCJI-ARJAWSKDSA-N 424.461 2.650 30 1 HFEF CC#CCn1c(C(=O)NCc2cccc3ccccc23)cnc1N1CCC[C@H](N)C1 29045047 JAEMLZCOZNEBTP-FQEVSTJZSA-N 401.514 2.917 30 1 HFEF CCOC(=O)/C=C/c1cc(CN2CCN(c3ccccc3C#N)CC2)cc(C(N)=O)c1 29407558 RRZDQHWKSOIWSO-BQYQJAHWSA-N 418.497 2.556 30 1 HFEF COc1ccc([C@@H]2CC(=NN3C(=O)CNC3=S)C[C@H](c3ccc(OC)cc3)N2)cc1 45356226 RBMZHBHEUZFXOV-BGYRXZFFSA-N 424.526 2.942 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12 523041690 OEDXUXSUBLVBSY-QCURFOQHSA-N 404.459 2.553 30 1 HFEF biogenic COc1ccc(CN(CC(=O)N2CCC(CN)CC2)c2ccc(C#N)cc2)cc1F 1772652563 XDSLEWVHSUVCPM-UHFFFAOYSA-N 410.493 2.910 30 1 HFEF O=C(c1ccccn1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@@H]21 95878393 YFNIWKBOGXQVJZ-CTUHWIOQSA-N 410.477 2.866 30 1 HFEF CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1[C@H]2CC3C[C@H]1CC(C#N)(C3)C2 473131937 QBJWFBRBGNALMC-IYYAYNBDSA-N 419.522 2.717 30 1 HFEF Cc1cc(NCCCO)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887270 ILFHUQIVJOSKAC-UHFFFAOYSA-N 406.313 3.202 30 1 HFEF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356311349 IKJVLEFNIBROAJ-FCOYCDTJSA-N 418.530 2.598 30 1 HFEF C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)[C@H](C)[C@@H]2C=CC(=O)[C@@]21C 2356474024 ZLWAKVSCBOOWRI-XVRRZWJBSA-N 416.470 2.551 30 1 HFEF C#CCCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)c1ccc(F)cc1Br 96019965 MAIRAUMWFQWGRL-HNNXBMFYSA-N 420.300 2.800 30 3 HFEF ClC1=C[C@H]2NC=C/C(=N\CCCN3CCN(CCCNCC4CC4)CC3)[C@@H]2C=C1 28359447 ZCFANEUJHFNOMY-NMBRMDTASA-N 418.029 2.619 30 1 HFEF CC(C)C[C@H](NC(=O)c1ccc(NC(=O)OCc2ccccn2)cc1)C(=O)NCC#N 82061434 XWGIMZUAURNDEJ-IBGZPJMESA-N 423.473 2.615 30 1 HFEF CC(=O)C[C@@H](O)[C@@H](C)c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C 238763207 UPPPRUGHDBCPEF-FXHGRHHISA-N 410.510 2.824 30 1 HFEF C/C(=N/n1cc(O)nc1O)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1 473228975 ZJWZWMFGOYHRIH-ZRGSRPPYSA-N 417.404 2.887 30 1 HFEF COC(=O)CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1 587885465 JQDLGICIPSCIFY-UHFFFAOYSA-N 408.285 2.772 30 1 HFEF C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@H]2C[C@@H](OC(=O)C(=C)C)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]12 2356603249 DFCLHINCVSRYBX-UBVPIPBRSA-N 416.470 2.958 30 1 HFEF CCCCOC(=O)C(=O)Nc1cc(C#N)cc(NC(=O)C(=O)OCCCC)c1Cl 144421658 FVBSALGAUYNXPW-UHFFFAOYSA-N 423.853 2.775 30 1 HFEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1OC(=O)[C@@H]2[N+](=O)[O-] 587574840 CILGCEJKKTYVTE-RBDMOPTHSA-N 419.345 2.814 30 1 HFEF CC(CO)(CO)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884396 KZNKAVFYZHDLAG-UHFFFAOYSA-N 406.309 2.946 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)O[C@@H]3C2=O)O[C@]1(C)COC(C)=O 2356537597 YNWMJCUBUPIGGR-ULVDTXHQSA-N 408.491 2.892 30 1 HFEF N=c1nc(-c2ccncc2)[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881753 ZOZCHEFKOOEZST-UHFFFAOYSA-N 412.280 2.968 30 1 HFEF CC=C[C@@H]1CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2 2356599865 PFQLJDQIFFXTFX-JPEVHGAISA-N 402.443 2.620 30 1 HFEF O=C1C=CC=C/C1=C1\NNC2=C1[C@H](c1cccc(Cl)c1)N(C[C@H]1CCCO1)C2=O 100610144 XMUWDAHTPPPUDI-MUXSEERTSA-N 409.873 2.713 30 3 HFEF COc1cc2c(cc1OC)[C@@H]([C@@H](CO)COC(=O)c1ccccc1)N(CCC#N)CC2 261304822 IDCVUVIOJZPJEF-WMZHIEFXSA-N 424.497 2.982 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 523041402 UFMWNKSTHHWNTD-PUXQLBMGSA-N 406.475 2.871 30 1 HFEF biogenic COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@]4(N(O)c5ccccc5)[C@@H](C2)N(C)CC[C@@]314 169373115 WDAAUERVVKFOCP-OTUUDDROSA-N 404.466 2.728 30 1 HFEF COc1ccccc1C1=NN=C2[C@@H](F)CC3=C([C@H](C4CC4)C=C(C(=O)O)C3=O)N2C1 1857573399 SRFULKNMOLQIPA-BBRMVZONSA-N 409.417 2.729 30 1 HFEF COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C(=O)NO)C(C)(C)C)cc1 13764130 FPLZEJRPZZSIBP-GOSISDBHSA-N 406.504 2.806 30 1 HFEF CC(=O)CCCOc1nc(Oc2cc(C)c3c(c2)COB3O)c(Cl)cc1C#N 169938802 KRPGYDWKKKFLRX-UHFFFAOYSA-N 400.627 2.673 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 523042314 ZEOMKAKQYBAFHV-JRGPAUGNSA-N 404.459 2.551 30 1 HFEF biogenic C=CC[C@@]12C[C@H](OC)[C@H](O)[C@@](OC)(C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356614947 OXGDSGZTOVAIER-OTUVSAHSSA-N 420.502 2.742 30 1 HFEF C#CCCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)c1ccccc1Br 96019961 SXACQWHIIUJQSV-HNNXBMFYSA-N 402.310 2.661 30 3 HFEF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](C#N)N(C(=O)C4CC4)[C@H]3CO)cc2)cc1 95897451 BYRAUYRNNUGPGD-FKBYEOEOSA-N 403.482 2.644 30 1 HFEF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)c1 95898190 NDTMOTIIGWPVNE-YPAWHYETSA-N 403.482 2.644 30 1 HFEF C#CCNC(=O)CCNc1c(CCCCCC)nc2cc(/C=C/C(=O)NO)ccn12 136807657 PHSSOBIELRALSX-MDZDMXLPSA-N 411.506 2.527 30 1 HFEF Cc1nccc(-c2ccc(F)c(C(=O)N(C)CCO)c2)c1C#Cc1ccc(N)nc1 202385503 NYTAFZIKCHTGGQ-UHFFFAOYSA-N 404.445 2.637 30 1 HFEF C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(Br)cc2)n1 215983315 SRDGLUSAWHQXMP-UHFFFAOYSA-N 419.333 2.663 30 1 HFEF O=C1c2ccccc2C(=O)N1CC#CCN1CCN(c2nsc3ccccc23)CC1 13745254 LFDFDERYUSRWCV-UHFFFAOYSA-N 416.506 2.718 30 1 HFEF CN(CCNc1c2c(nc3ccccc13)CCCC2)Cc1ccnc(/C(N)=N/O)c1O 169307004 PSEVGYXNNASMJH-UHFFFAOYSA-N 420.517 2.853 30 1 HFEF CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccc3c(c2)OCCO3)c(C(=O)OC)c1 169725543 DIZSFIULSHFXIV-KRWDZBQOSA-N 408.410 2.969 30 1 HFEF C#CCNC(=N)N(C)CCCCCCCCNCCCCCCCCNC(=N)N 299839673 SZPRPIUHZDTVDD-UHFFFAOYSA-N 407.651 2.830 30 1 HFEF C#CCN1CCC[C@H](CN(CCOC)S(=O)(=O)c2ccc3ccccc3c2)C1 1772644025 VHUHFVUKZMULIP-IBGZPJMESA-N 400.544 2.822 30 1 HFEF COC(C=CC(=O)O)=CC(C)=C[C@@H]1CCC[C@]2(OC)O[C@@H]3C(=CC(=O)[C@@H]4O[C@H]43)[C@H]12 2356682755 RQKNJGYAIPVGDR-SJFCCBJDSA-N 402.443 2.538 30 1 HFEF NS(=O)(=O)c1ccc(Nc2ccnc(/N=C/c3coc4ccccc4c3=O)n2)cc1 28523932 BQQUJHYEIGDEBZ-FOKLQQMPSA-N 421.438 2.725 30 1 HFEF COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCOCC4)[C@H]3CO)cc2)cc1 95897738 BJWHWNGKEURZSX-XPWALMASSA-N 406.482 2.968 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 238760188 DWLXQCYSLIFIPS-OWBCCICDSA-N 402.443 2.761 30 1 HFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@]3(F)C(=O)C[C@]21C 1857536705 UUHYILPJUKGJDI-CRLZCCQESA-N 420.477 2.653 30 1 HFEF COc1cc(/C=C/C(=O)NO)ccc1OCCCCNC(=O)c1ccccc1O 1857595511 YPCZEOCJBRBCLX-PKNBQFBNSA-N 400.431 2.508 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]12 2356419858 HOOYJFJWGGBAPG-XUVXKRRUSA-N 404.459 2.554 30 1 HFEF CCc1ccc(N2C(=O)[C@]3(CSC4=C3C(=O)c3ncccc3C4=O)N=C2O)cc1 40423851 PFNRWTLIQMEHPQ-OAQYLSRUSA-N 405.435 2.724 30 1 HFEF CC(C)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)C4CCCCC4)CC(=O)N3[C@H]2CO)cc1 95869530 FXJJHOBZIRWJLH-AOHZBQACSA-N 408.542 2.772 30 1 HFEF Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2CC1CCN(C[C@@H]2CO2)CC1 1857566071 XPRCKVYHFQDXDW-MRXNPFEDSA-N 407.474 2.520 30 1 HFEF Cc1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)cc1C 1857770428 YSKBXECDMKZLHT-UHFFFAOYSA-N 411.502 2.980 30 1 HFEF Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCCO)sc21 13672779 OCBHCHDBAXZLPO-UHFFFAOYSA-N 400.887 2.917 30 1 HFEF CC1(C)[C@H]2CC3=C(CCCCN=C(N)N)C(=O)C[C@]31[C@H](CCCCO)[C@@H](CO)C2 85549621 ZAUMEUDVFZVNHI-VKFSDXRQSA-N 405.583 2.523 30 1 HFEF biogenic,in-vitro CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)NC4CCCCC4)C[C@H]23)cc1 95797581 LYGQONVPQRSKQE-CQOQZXRMSA-N 423.557 2.707 30 1 HFEF CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)NC4CCCC4)CC(=O)N3[C@H]2CO)cc1 95866836 VYSPFUUZGAOWHP-AOHZBQACSA-N 423.557 2.707 30 1 HFEF CCN(CC)c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@@H](C)[C@H](C)OC2=O 169361857 MZOSAKMSYVFNOM-JWQFXPCFSA-N 417.502 2.684 30 1 HFEF NNC(=S)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895377 CRXDYAHVBJXYMQ-UHFFFAOYSA-N 407.326 2.864 30 1 HFEF N=C(N)N/N=C/c1ccc(-c2ccc(-c3ccc(/C=N/NC(=N)N)cc3)s2)cc1 653691270 VQAZRPMEOOLXQJ-KOZSXFMUSA-N 404.503 2.716 30 1 HFEF CC(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)N[C@@H]1C=CCC1 1772582884 VDJZZJIONAFBHQ-OAHLLOKOSA-N 402.462 2.538 30 1 HFEF COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)(C)C)cc1 13764127 FPLZEJRPZZSIBP-SFHVURJKSA-N 406.504 2.806 30 1 HFEF CC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO 95874088 ZKXNOCFWNLIRMN-DSNGMDLFSA-N 406.501 2.997 30 1 HFEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3Br)o2)C1 1857557516 RNBWWKMJWJAWKW-UMMGLKEPSA-N 406.280 2.943 30 1 HFEF O=C(NO)[C@H]1COC(c2ccc(OCc3cccc(F)c3)c(OC(F)(F)F)c2)=N1 13474878 DVTVNUUHLRZTGI-CYBMUJFWSA-N 414.311 2.954 30 1 HFEF O=C(c1cccnc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@@H]21 95666831 PQDDPLFUVAAMMX-AGILITTLSA-N 410.477 2.866 30 1 HFEF Cc1cc(Oc2ccc(CC(=O)NCCN3CCCN(C)CC3)cc2)ccc1C#N 1911584050 FLBNINDYZHRMMG-UHFFFAOYSA-N 406.530 2.955 30 1 HFEF COC(=O)[C@H]1[C@H](O)[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2CC[C@]13C 2356340134 IDHZIVSMJKQWTK-HWUMZQADSA-N 406.519 2.852 30 1 HFEF CC(=O)N[C@H](C(=O)O[C@H](C=CC=CC=CC(=O)O)[C@]1(C)CO1)[C@H](C)c1ccccc1 2356729112 HGSOUJPIFSDBKJ-ZLTNCQPASA-N 413.470 2.749 30 1 HFEF COc1cccc(S(=O)(=O)c2ccc(CN/C(=N\C#N)Nc3ccncc3)cc2)c1 103231975 VUXIWQNSGBDGKP-UHFFFAOYSA-N 421.482 2.962 30 1 HFEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@@H](O)CC=C(C)C(=O)O)C1=O 2356382004 JJZAZDAEVNRFGT-GSCBBHAMSA-N 416.426 2.512 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CCO)COC(C)=O)[C@@H]12 2356472697 GAXRUMYQEOEBKW-AQNXPRMDSA-N 404.459 2.554 30 1 HFEF C=C1[C@@H](O)C[C@H]2C(=C)[C@H](O)C[C@H]([C@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)C(C)=O)[C@H](O)[C@H]12 2356792035 JGICGXXPQMJBKM-WRYSHVRISA-N 420.546 2.577 30 1 HFEF CCCC(=O)Nc1cc(C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]cc(C)c24)n(COC)c1 5843818 FHSOZQXNDQCQER-FATZIPQQSA-N 422.485 2.961 30 1 HFEF COc1cc(N2CCN(C(=O)Cn3nc(C#N)c(Cl)c3C)CC2)ccc1Cl 95582260 DRGKPDHHIJCGIK-UHFFFAOYSA-N 408.289 2.727 30 1 HFEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1c(F)cccc1-n1nccn1 96167297 TZVZAOSVMDBVLR-GDBMZVCRSA-N 406.421 2.745 30 1 HFEF C=C(C)[C@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(=C)C)[C@@H](O)/C=C2/C(=O)O[C@@H]1[C@@H]2OC 238735472 ZFJUGSLDZRJEKA-OLPHWQGESA-N 402.443 2.702 30 1 HFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC(CN3CCCC3)=CC2=O)N1 587764248 CMLBATMWABMZLM-CWTRNNRKSA-N 409.299 2.897 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[C@H](C(=O)O)NCC2 587885013 WVRHSBNNPTVIDV-HXUWFJFHSA-N 417.292 2.975 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C=C(C)CO)[C@@H]12 2356436669 WEDSOCSUZTUNGQ-RCLSDMTESA-N 404.459 2.553 30 1 HFEF Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 28821959 NMHJSIJTDAPUMQ-RBBKRZOGSA-N 419.481 2.774 30 1 HFEF CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@@H]23)cc1 95873200 RUEQMWBYCIOYOY-ISJGIBHGSA-N 423.601 2.541 30 1 HFEF O=C1[C@@H](S(=O)(=O)c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)CCCCN1O 29129825 RYSSHJFPQIVXNL-KRWDZBQOSA-N 403.435 2.913 30 1 HFEF CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2C1 95874092 ZKXNOCFWNLIRMN-ISJGIBHGSA-N 406.501 2.997 30 1 HFEF COc1ccccc1N1C2=C(C(=O)CC(C)(C)C2)[C@]2(O)C(=O)c3ccccc3[C@]12O 299867187 XPUSYFHVLULTJZ-BJKOFHAPSA-N 405.450 2.931 30 1 HFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356671312 UMCOPRVWQAHGFW-SFJJLGKISA-N 418.534 2.884 30 1 HFEF CN1CCN(c2nnnc3c2sc2nc(NCc4ccccc4)c(C#N)cc23)CC1 27525234 AGFOXXKLCHRTKH-UHFFFAOYSA-N 416.514 2.870 30 1 HFEF N#Cc1ccc2c(ccn2S(=O)(=O)c2cccc(Cl)c2)c1N1CCNCC1 28523356 UHNQCIMNUOOBKH-UHFFFAOYSA-N 400.891 2.813 30 1 HFEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)C[C@H]2O)cc1O 38497203 QAMNFFPTLRFEQF-VUZLNAKASA-N 401.415 2.932 30 1 HFEF CN(C[C@H](O)c1ccc(O)cc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 82051303 SIRZFYZVVVSIKU-CLERKUBRSA-N 415.530 2.884 30 1 HFEF CN(C)C(=O)c1cccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@H]2CO)c1 95668426 LCDYMEUQTYZOBC-FSSWDIPSSA-N 403.482 2.644 30 1 HFEF CN1CCN(CCNc2nc3cc(Cl)c(C#N)cc3nc2-c2ccccn2)CC1 115765099 GFSFISOMXQWEHI-UHFFFAOYSA-N 407.909 2.876 30 1 HFEF C=C1C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@H]2[C@H]1OC(C)=O 238732340 FRXWFTRKIXXWIH-BUGMTFQQSA-N 404.459 2.551 30 1 HFEF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C#N)c(C#N)cc2[nH]1 587264878 ABRMXRACNKYIPB-XYZCENFISA-N 407.346 2.657 30 1 HFEF CCc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc([N+](=O)[O-])cc3)NC2=O)o1 28888640 SIZUYRRYHXCKIQ-ZROIWOOFSA-N 407.429 2.699 30 1 HFEF Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(C#N)c3)c(O)c(=O)c2c1 87664199 WWZIGIHYULFNFK-UHFFFAOYSA-N 412.423 2.591 30 1 HFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1Cc1cc3c(O)nc(O)nc3nc12 587561816 WHOJRBNGCBIQTO-BACCEZDQSA-N 421.497 2.954 30 1 HFEF NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587881113 NQEMHMMJWLJAKZ-UHFFFAOYSA-N 406.225 2.711 30 1 HFEF CC=CC1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)c(O)c3OC)C(=O)C2=CO1 2356500417 VKQIAFMFEISHPG-JOCHJYFZSA-N 412.394 2.783 30 1 HFEF C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C 2356637288 OJCUHOMXXINHDN-MFLLLUIQSA-N 416.514 2.661 30 1 HFEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C3NCCN3)CC[C@]12O 13757541 AKSKNPAPGBRSAB-HHHBYEFSSA-N 402.583 2.656 30 1 HFEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1cccc(C(=O)O)c1 28827275 DQXZLTRHDFXOTA-UHFFFAOYSA-N 418.457 2.687 30 1 HFEF Cc1ccnc(N/C(O)=N/S(=O)(=O)c2cc(NC(=O)C3CC3)ccc2Cl)n1 73279257 DIQZSOYSNDVAGE-UHFFFAOYSA-N 409.855 2.502 30 1 HFEF CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@H]2C1 95874093 ZKXNOCFWNLIRMN-SDHSZQHLSA-N 406.501 2.997 30 1 HFEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12COC(CN1CCCC1)=CC2=O 587597003 SZOXOTSEBXVQBS-NZQKXSOJSA-N 407.422 2.672 30 1 HFEF O=C1C=C[C@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2c(O)ccc(O)c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c1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(COC)cc2)cc1OC 29126706 LKZSCEVKNJXXEB-DEOSSOPVSA-N 421.493 2.903 30 1 HFEF C[C@H](Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(N)=O 587882085 KTRZJAKINDXHLO-ZDUSSCGKSA-N 405.281 2.956 30 1 HFEF O=C1C=C[C@@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2c(O)ccc(O)c21 962657544 CEDBAFIDTZAFGW-DNQXCXABSA-N 416.433 2.741 30 1 HFEF C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]1C[C@@H]4[C@]5([C@H]6CC[C@@]4(C)[C@@H](OC6)N(CC)[C@H]15)[C@H]3C[C@@H]2OC(C)=O 2356631255 WLJTWHMJXOXZAE-JFCUUNTPSA-N 413.558 2.974 30 1 HFEF C[C@H]1[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206042302 AMKZXXRODHNJSA-PXDUREFJSA-N 401.532 2.796 30 3 HFEF CC(C)[C@@H](C)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 28569553 PGEHWARSJOJQJO-SNVBAGLBSA-N 402.398 2.985 30 1 HFEF COC(=O)[C@H](CCSC)NC(=O)c1cccc2c(NC[C@@H](N)CS)cccc12 13762264 AJAUUCDAJORTCF-ACJLOTCBSA-N 421.588 2.533 30 1 HFEF C=CCn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204885 LMXDFGVJOIEENA-IBGZPJMESA-N 418.497 2.854 30 1 HFEF C=CC[C@]12C=C(OC)C(=O)[C@](OC)([C@H]1O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 238731985 ZCJMDSUDHMUDFJ-HWNHVINESA-N 418.486 2.867 30 1 HFEF COC(=O)c1cnc2n[nH]c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1 587890404 FKOPTYJDOQPWTG-UHFFFAOYSA-N 417.252 2.762 30 1 HFEF C=C1CCN([C@@H](C)C(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccccc21 13660022 DAEWGUFSMBYFKG-INIZCTEOSA-N 400.500 2.808 30 3 HFEF Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1 19221173 GNFJVBOBKQSUMQ-UHFFFAOYSA-N 424.512 2.772 30 3 HFEF CN(Cc1ccccc1)C(=O)Cc1cn(CNc2ccnc3cc(C#N)ccc23)nn1 96934975 OCOUZCVVOPRWTC-UHFFFAOYSA-N 411.469 2.969 30 1 HFEF O=C[C@H](Cc1c[nH]cn1)NC[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(F)cc1 299859568 FXZXYOPSBKVOFK-UBBRYJJRSA-N 412.509 2.970 30 1 HFEF Cc1cn2nc(C(=O)O)cc2c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890861 FHACWFNNBDMDKQ-UHFFFAOYSA-N 417.252 2.753 30 1 HFEF CS(=O)(=O)OCCCNC(=O)c1ccc(-c2ccc(Br)cc2)o1 2178320137 KVGQSGCNGBPALI-UHFFFAOYSA-N 402.266 2.805 30 1 HFEF O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl 28714483 JDVBGTPZLSTBOV-WBMJQRKESA-N 424.284 2.747 30 1 HFEF C#CCNC(=N)NCCCCCCCCN1CCCCCCCCN/C(N)=N/C1=O 45288279 MDZMOHKTEJCXSR-UHFFFAOYSA-N 419.618 2.755 30 1 HFEF COC(=O)[C@@H]1C[C@]23CN(C)C[C@H](CCC4=C2[C@H]1CC4=O)[C@]31CC[C@@](O)(C(C)C)OC1 203454028 MRZAQYFSIICQSB-UICWADRZSA-N 417.546 2.548 30 1 HFEF Cc1ccc(S(N)(=O)=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894933 AJVZPEROLBQAOE-UHFFFAOYSA-N 411.310 2.660 30 1 HFEF CCOC(=O)/C(=N/OCc1ccccc1)[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962898853 GCTDFACYNZETSD-DAMINXDGSA-N 414.433 2.776 30 1 HFEF Cc1cc(N2CC(N(C)C)C2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 1772655962 BOVYCNOMFCABHW-QGZVFWFLSA-N 410.913 2.903 30 1 HFEF CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@H]21 2356642921 ZJBCJOJQKOHXKC-JFLFDBEGSA-N 402.443 2.593 30 1 HFEF C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@@H]1C[C@@H]3O 72138299 NDWPEDCLBQDNDU-XYGWOCAMSA-N 404.503 2.820 30 3 HFEF C/C(=N\OCCO)c1ccc2ncc([C@H](C)c3c(F)cc4c(cnn4C)c3F)n2n1 96170358 FSGDBTOPVQONBI-NQDKQIPPSA-N 414.416 2.779 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 169365576 XBYFQUZGOAYUQG-XQRVZUOFSA-N 404.459 2.792 30 1 HFEF N#CC1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)C1 224792926 WHYFFCANVABVRN-UHFFFAOYSA-N 409.446 2.676 30 1 HFEF COC(=O)[C@@H](N)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882675 JEMKYLDVGWRAHR-IBGZPJMESA-N 405.281 2.877 30 1 HFEF C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=NO)[C@@]1(O)CC[C@H]2C1=COC(=O)C1 254046621 SLLODQQGCJRULY-ZOIYQOIBSA-N 419.518 2.507 30 3 HFEF COc1ccccc1CC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)co1 13558613 GDBNRDHXTNRWNA-UHFFFAOYSA-N 407.474 2.956 30 1 HFEF CC(C)C[C@@H](C(=O)NCC#N)c1cncc(-c2ccc(N3CCN(C=O)CC3)cc2)c1 34390892 AASVYANVMGEMOG-HSZRJFAPSA-N 419.529 2.796 30 1 HFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(C#N)c(=O)n(C)c1)(c1cc(F)ccc1O)O2 587384112 ALVREMDLCBBHMY-HSZRJFAPSA-N 419.412 2.901 30 1 HFEF CC1(C)O[C@@H]2C(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)=C[C@H]3O[C@H]3[C@@H]2O1 587891029 KJKIYCMZURAPGK-NXWXRZEISA-N 408.281 2.883 30 1 HFEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CC 1857640538 MJVLDMCIIODBBB-WPWPTVPKSA-N 406.519 2.924 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@H]12 299816679 LVPCBECJXWCROK-UUSKHDCRSA-N 404.459 2.551 30 1 HFEF COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccccc3C)nn2)cc1 1911573552 ONQRMUHNCIFEDS-UHFFFAOYSA-N 415.471 2.700 30 1 HFEF COC(=O)[C@@H](/C=N\OCc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Cl)c1 13146804 NCOBZTIUAMFQRW-HSGPEQJXSA-N 405.794 2.722 30 1 HFEF N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3C[C@H](c3cn[nH]c3)CC4)cn2)c1 169329935 NRJLSFKZAQFLCT-MRXNPFEDSA-N 412.457 2.774 30 1 HFEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CC(=O)O 587885418 HRWFSQPOIHAWPE-UHFFFAOYSA-N 407.253 2.735 30 1 HFEF COc1ccc(Cl)cc1C#Cc1cc(C)cn2c(=O)cc(N3CCOCC3)nc12 587912808 YSNGJNUMAVNCCE-UHFFFAOYSA-N 409.873 2.901 30 1 HFEF Cc1cc(=O)oc2cc(OCCOCCN3C(=O)/C(=N\O)c4ccccc43)ccc12 1857587991 OVHLDMJFECHDFQ-LNVKXUELSA-N 408.410 2.722 30 1 HFEF COc1cccc2c1O[C@@H]1C=C(OC[C@]3(C)CO3)C=C(OC[C@@]3(C)CO3)[C@@H]1C2=O 169292624 WWHGMIKCBTWRIH-OSZJIOELSA-N 400.427 2.648 30 1 HFEF COc1ccc2c3c1O[C@H]1C(=O)C=C[C@]4(N(O)c5ccc(F)cc5)[C@@H](C2)N(C)CC[C@@]314 169335132 KPWNSVJFPRHQHF-GOUWZUTHSA-N 422.456 2.867 30 1 HFEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C=C\CS)[C@@H]1[C@H]2OC(C)=O 238745815 NRUNMIDOAAWGBJ-VAIGWQPFSA-N 408.516 2.871 30 1 HFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 253637884 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2.747 30 1 HFEF C/C=C(/C)C(=O)O[C@@H]1CC[C@@H]2CC(=O)C([C@@H](C)C(=O)OC)=C[C@]2(C)[C@H]1C(=O)OC 40576427 DDHBCBRLTQJJBD-MHMFMXFSSA-N 406.475 2.778 30 1 HFEF CC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 253731953 CMOYCXHQVNWCLN-PUAFTFPUSA-N 420.477 2.990 30 1 HFEF CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(C)=O)cc2)cc1)C(=O)NO 473169222 MNPCSAHHKRLCHZ-DJJJIMSYSA-N 419.503 2.510 30 1 HFEF CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587896985 YNAKZCUBTOTBSC-UHFFFAOYSA-N 411.310 2.690 30 1 HFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1ccccc1F 1857571940 BXWDQBMLIXDFFG-HNNXBMFYSA-N 419.464 2.887 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)[C@H](O)O[C@H](OCC)[C@]3(C)C[C@H]12 2356637433 SCGORKFDSUOYRL-HOHBPOSRSA-N 408.491 2.726 30 1 HFEF COc1ccc(C(=O)O[C@@H]2C=C(C)C(=O)[C@H](O)[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1 2356648485 CLKMREYCHDRADN-JYWLFISISA-N 402.487 2.914 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(OC(C)=O)[C@@H]2OC(=O)[C@H](C)[C@H]12 2356741337 CWFHHCSLXHNASQ-DWZHOQDNSA-N 402.443 2.593 30 1 HFEF C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1ccc2ccccc2c1 17212436 NMRIBZHTESWTLA-HYARGMPZSA-N 407.451 2.790 30 1 HFEF CO[C@@H]1[C@H](OC(=O)N[C@@H](CO)C(C)C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 45245196 FNICYDIIQRVZKR-SMYPBBOZSA-N 411.539 2.806 30 1 HFEF N#Cc1cc(C#N)cc(Oc2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1 73156718 UZIDMZWJTCKPLJ-UHFFFAOYSA-N 408.801 2.805 30 1 HFEF C=CC[C@]1(O)C([C@@H]2C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc32)=Nc2ccccc21 169692433 PKKFWOQQBGRBQF-WIYYLYMNSA-N 411.483 2.523 30 1 HFEF CC(=O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 257452902 JEVOHZHOHSNOGF-YNRMYPGWSA-N 404.547 2.806 30 1 HFEF endogenous,in-man Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCC(N)=O 587880807 CVISUUAQEOTBAS-UHFFFAOYSA-N 405.281 2.876 30 1 HFEF C[C@H]1[C@@H]2CC(=O)C3=C(C(=O)[C@H](O)[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCO)[C@@]2(C)CC[C@H]1O 255279932 XBVIDNCNJJHZCC-KJNNOELNSA-N 404.547 2.664 30 1 HFEF N[C@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1)C(=O)O 587897446 DGGQIEXPOIWNRK-MRXNPFEDSA-N 411.310 2.720 30 1 HFEF O=C(NO)[C@@H]1COC(c2ccc(OCc3cccc(F)c3)c(OC(F)(F)F)c2)=N1 13474877 DVTVNUUHLRZTGI-ZDUSSCGKSA-N 414.311 2.954 30 1 HFEF O=C(C1CC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1 95873213 AKANALHKLDMXQN-WXFUMESZSA-N 422.569 2.504 30 1 HFEF CN1C(=O)c2cc(/C=C/C(=O)NO)ccc2OC12CCN(Cc1ccccc1)CC2 96928396 HCCOCVOZIWYURG-CSKARUKUSA-N 407.470 2.662 30 1 HFEF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CCCC3)ccc1-2 142928551 IRWVHUUXYLAIAL-FQEVSTJZSA-N 406.482 2.802 30 1 HFEF CON(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887151 BQCVDQWUCXPXSC-UHFFFAOYSA-N 406.269 2.732 30 1 HFEF CC[C@]1(OC)CC[C@]2(CO1)[C@H]1CCC3=C4[C@H](CC3=O)[C@@H](C(=O)OC)C[C@]42CN(C)C1 2356402116 YZTJRNSTYVZUFL-YWGGKBTCSA-N 417.546 2.956 30 1 HFEF N#Cc1cccc(NC(=O)NCc2cccc(C(=O)NCC[C@H]3CCCNC3)c2)c1 45338389 CIUYISXIYCGRIU-QGZVFWFLSA-N 405.502 2.999 30 1 HFEF O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1 103217794 IGJKIFZUFFSJJQ-LSCVHKIXSA-N 411.341 2.596 30 1 HFEF CCOC(=O)Nc1cc(N[C@@H](C)/C(=N/O)c2ccc(O)cc2)c([N+](=O)[O-])c(N)n1 27192754 XWXAKADCXVOGRB-RYHXONBMSA-N 404.383 2.525 30 1 HFEF Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)NO)cn1 72128691 LHYOTWUSFMELDU-ZWKOTPCHSA-N 407.474 2.582 30 1 HFEF N#Cc1ccc(C(=O)Nc2cc(F)c(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 213840292 BREAXXVTPIAXDB-UYJYQFFCSA-N 419.338 2.678 30 1 HFEF C=CC[C@]12C=C(OC)C(=O)[C@](OC)([C@H]1O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 238771278 LIMAHKTZLOPDFY-AVIPBUDFSA-N 402.443 2.579 30 1 HFEF Cc1nc(Cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)no1 587885748 SDRLCROSVOGBOK-UHFFFAOYSA-N 404.257 2.640 30 1 HFEF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]21C 1857536706 UUHYILPJUKGJDI-DQLJEXAYSA-N 420.477 2.653 30 1 HFEF C=C[C@@H]1[C@H](C)OC=C(C(=O)O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@H](C)[C@@H]3[C@@H]2C)[C@@H]1CCO 2356708248 HQISYZXIQKIVLQ-WRELWNJYSA-N 420.502 2.749 30 1 HFEF C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](CC(C)C)C1 61944738 ZPVNEMQFSSWVNG-GOSISDBHSA-N 413.381 2.944 30 3 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(/C)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 101434782 JWMHJIFDEKQJQY-DZOVTUNBSA-N 404.459 2.551 30 1 HFEF Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)c2nc(C(N)=O)[nH]c2-3)no1 473179729 MROXARJVDJSCRJ-ZFPHJIABSA-N 406.417 2.845 30 1 HFEF Cc1ccc(OCC(N)=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879984 NHKLUYMEICGPOU-UHFFFAOYSA-N 405.281 2.876 30 1 HFEF C#CC=CCCCCC=CC#CC#CCCCC#CC#C[C@@H](O)COS(=O)(=O)O 2356534440 BSASCEAJPUCFDX-HSZRJFAPSA-N 412.507 2.657 30 1 HFEF COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1 95898234 RQNIZPLHIPGYGU-DSNGMDLFSA-N 423.472 2.983 30 1 HFEF CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O 169347421 OWXGOHWYUAIZNU-UNMCSNQZSA-N 402.498 2.632 30 1 HFEF CCCOc1n[nH]c(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880093 DDERRILITYMCDT-UHFFFAOYSA-N 410.257 2.914 30 1 HFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NCCCO)[nH]c1Br 587912236 JIZHJCZJDJNFPG-UHFFFAOYSA-N 411.683 2.951 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](OC(=O)C(C)C)C[C@@H]3O)[C@H](OC(=O)C(C)C)[C@H]12 2356685866 IVVXCLJQSCBHEA-SSZAOKDTSA-N 420.502 2.711 30 1 HFEF COc1cccc(CCN/C(N)=N\c2nc(-c3cccc(CNC(C)=O)n3)cs2)c1 13558603 OGISCZLFMCWFQP-UHFFFAOYSA-N 424.530 2.628 30 1 HFEF O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2)NO 72177142 RBVBZUIONHBODA-KRXBUXKQSA-N 412.389 2.929 30 1 HFEF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(c1ncc(OCc3ccncc3C#N)cn1)C2 101677680 HWNIBXURQQWAOI-ROUUACIJSA-N 422.489 2.910 30 1 HFEF CC(=O)N1C(=O)[C@]2(c3ccccc31)c1c(C)nn(-c3ccccc3)c1OC(=N)[C@@H]2C#N 169690972 GTZQWJSEZZRUCT-SBUREZEXSA-N 411.421 2.869 30 1 HFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cccs1 1857572565 HGCYJXZFPZMUON-CQSZACIVSA-N 407.503 2.810 30 1 HFEF C[C@@H]1C(=O)C(C=CC[C@@H](C)[C@@H](O)[C@H](C)O)=C2C(=O)N[C@H](Cc3ccccc3)[C@@H]2[C@@H]1C 2356840577 MSJOAEFNYQKJQS-RXEXRHKKSA-N 411.542 2.819 30 1 HFEF CO/N=C(/c1ccc(Cl)cc1)[C@H](CNOC)CN1CCN(c2ccccn2)CC1 36216706 AXJMLTACSVSDBA-PAEYTKSYSA-N 417.941 2.675 30 1 HFEF CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(I)cc1 82153116 QSWXGJDRYMYJSD-ATVHPVEESA-N 404.204 2.877 30 1 HFEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@@H]2CCO2)C3=O)C[C@H]1C 473198012 LJFKSSWZKKREPW-PGARGYDQSA-N 422.529 2.533 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(=O)C=CC)[C@@H](OCC(C)C)[C@H]12 2356479161 FVZQJKUTRPVIRV-FOJLQWEXSA-N 420.502 2.529 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356643011 BYHHLYLWBLDLSX-FUMNGEBKSA-N 404.459 2.553 30 1 HFEF CC(=O)Oc1ccc(Cn2c(C)c(C(=O)NCc3ccc(C#N)cc3)sc2=O)cc1 61898858 MJGJKNLNDSIRLU-UHFFFAOYSA-N 421.478 2.994 30 3 HFEF COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C2CCCC2)cc1 28000171 GVDQXCDJMFQLTH-HXUWFJFHSA-N 418.515 2.950 30 1 HFEF N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)c1 299851572 GUVQDKDVINQFDA-PDGJWGCVSA-N 417.575 2.584 30 1 HFEF COc1cccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c12 586959563 RLRVYFFLGVLRPV-UHFFFAOYSA-N 420.487 2.819 30 1 HFEF Cn1nnnc1/N=C(\O)N1CCC2(CC1)C[C@H](c1cccc(C(F)(F)F)c1)CO2 73169452 HQCKBQJMVWOYQV-ZDUSSCGKSA-N 410.400 2.813 30 1 HFEF CCOC(=O)Oc1ccc2c3c1O[C@@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C(=O)OCC)CC[C@]314 504659561 OIMGGBNBEIKFKD-NCJVPTDTSA-N 413.426 2.763 30 1 HFEF biogenic COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@H](N)C(=O)O 587882774 LXAGMRKORLEPBM-IBGZPJMESA-N 421.280 2.797 30 1 HFEF C[C@H](CO)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 2356421747 SGVUAJJCIGJLFB-QUEGPOHWSA-N 420.590 2.846 30 1 HFEF C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](CC(C)C)C1 61944740 ZPVNEMQFSSWVNG-SFHVURJKSA-N 413.381 2.944 30 3 HFEF CC(C)/N=C(\N)c1c(Nc2ccc(I)cc2)s[nH]c1=O 34802632 BKIHVXHHEBYWDJ-UHFFFAOYSA-N 402.261 2.898 30 1 HFEF COC1=C(C)C(=O)c2c(cc(O)c3c2O[C@H](C)[C@]3(C)[C@H](O)C/C=C(\C)C(=O)O)C1=O 83923629 JJZAZDAEVNRFGT-PILGHQHZSA-N 416.426 2.512 30 1 HFEF in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCCC3)cnc2O[C@H]1CN(C)C 95702243 WVBCGRMEJLYELY-HMFYCAOWSA-N 413.562 2.795 30 1 HFEF COC(=O)C1=C(Nc2ccc3c[nH]nc3c2)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772630656 JUBOQGWKSJHMMJ-APSNUPSMSA-N 401.382 2.876 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 100899467 JWMHJIFDEKQJQY-HREDLVEPSA-N 404.459 2.551 30 1 HFEF in-vitro COC1(C)CCN(c2ncc(C#Cc3ccc(C[C@@H](C)NC(C)=O)cc3)cn2)CC1 113411709 BMLMJMGEAYSOQP-GOSISDBHSA-N 406.530 2.949 30 1 HFEF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cncc(CO)c3)CC[C@H]2C)c1 169307320 KQFKVWFAVVKPKR-MOPGFXCFSA-N 415.497 2.755 30 1 HFEF C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(COC(=O)Cc2ccc(OC)cc2)=CC[C@H]1O 238758132 GHDPJFNWMXWZKJ-VLQWFNRASA-N 412.482 2.986 30 1 HFEF CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)CC)CC(C)=C1C(=O)C=C(C)[C@H]12 2356475414 AYWUJPCNTAUFOA-AUJACXKFSA-N 416.470 2.983 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCC=C(COC(=O)CC(C)C)[C@H](O)C[C@@H]12 2356634841 OPVPNOGTBBMACR-XUVXKRRUSA-N 406.475 2.634 30 1 HFEF Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)Cc2ccccc2)cc1 13488030 IUYFIAVTVAOUMG-CTNGQTDRSA-N 416.543 2.614 30 1 HFEF Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(C2(C#N)CC2)c1 98194688 VEGPQDUBLMLWFJ-IBGZPJMESA-N 410.503 2.940 30 1 HFEF Cc1[nH]n(-c2ccccc2)c(=NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N 377365001 WGPFOWBOLUFFRC-UHFFFAOYSA-N 415.862 2.638 30 1 HFEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2OC(=O)C(=C[C@H]1O)[C@@H]2OC 606574987 ZFJUGSLDZRJEKA-ARJZSMIGSA-N 402.443 2.702 30 1 HFEF biogenic C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3cc(OC)c(OC)c(OC)c3)O[C@]2(O)CC1=O 2356338031 KOZUXOZTQZOISI-UQAXRIGDSA-N 404.459 2.969 30 1 HFEF COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6cccc(OC)c6N(OC(C)=O)[C@@]15CC2)[C@@H]43 2356744224 NASMNRXRONTGEJ-KEZOAJOQSA-N 424.497 2.731 30 1 HFEF CN(c1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1)S(C)(=O)=O 29039455 WKEZULBZMKJKNX-UHFFFAOYSA-N 402.476 2.790 30 1 HFEF COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(N)=O 68247335 UPCKDXKXFLMNKF-LJQANCHMSA-N 404.474 2.937 30 1 HFEF C[C@@H]1C[C@H]2OC(=O)O[C@H]2/C=C/C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 169299182 MJORKQDCKOHCTH-DPFGMWPISA-N 408.790 2.828 30 1 HFEF CC[C@@H]1C[C@@]2(CC[C@H]1O)Cc1ccc(C#N)cc1[C@]21NC(=N)N(CC(C)(C)F)C1=O 473197704 CRWWVVQFLSPPGQ-OIBKDOCCSA-N 412.509 2.982 30 1 HFEF COCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890876 YCSAMYFQZMKHHS-UHFFFAOYSA-N 409.269 2.673 30 1 HFEF C=C[C@@H]1CN2CC[C@]3(O)C(=Nc4cccc(OC)c43)[C@H]2C[C@@H]1C(=COC)C(=O)OC 2356415468 MALGMJVUNHCIIJ-UVJWIIJLSA-N 412.486 2.569 30 1 HFEF COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)c([N+](=O)[O-])cc1OC 4049617 OUVDOIQAWJVTFT-UYAOXDASSA-N 424.413 2.734 30 1 HFEF O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(C2CC2)CC1 13674629 YLRBOIVJMWEGGX-UHFFFAOYSA-N 416.499 2.755 30 1 HFEF CC(C)CC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C=O)CC(C)C 27996833 MBMNFMYCQWWSCY-AEFFLSMTSA-N 400.516 2.639 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(COCC)[C@@]3(O)CC[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3 2356568117 GMQOWRODWOCBTO-BORKMBCGSA-N 406.475 2.587 30 1 HFEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2C[C@H](O)[C@](C)(O)C[C@@H]2[C@H]2O[C@@]12C 2356583209 NJULGUREPHOGBR-BQCBIFAWSA-N 420.590 2.986 30 1 HFEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)C=C[C@@]3(C[C@@H]2C(C)(C)O)[C@H]1C5 169347774 BEOULPHKWZEXTO-AEXPAKOBSA-N 409.526 2.940 30 1 HFEF O=C(O)C1=C[C@H](C2CC2)C2=C(C[C@H](F)C3=NN=C(c4ccc([N+](=O)[O-])cc4)CN32)C1=O 1857611040 QBZLINORMXULDL-CJNGLKHVSA-N 424.388 2.629 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(COCC)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@H]12)O3 2356568121 GMQOWRODWOCBTO-SCFBQEJPSA-N 406.475 2.587 30 1 HFEF COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CO1 8860688 RISIZJYCFHEFIJ-FQEVSTJZSA-N 402.424 2.883 30 3 HFEF CN(C)c1cccc2c(S(=O)(=O)NC3(C(=O)NCC#N)CCCCC3)cccc12 95560956 HAWLJMVIYCHADS-UHFFFAOYSA-N 414.531 2.527 30 1 HFEF CCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O 5860841 OKVZXKLDJPKQKI-UHFFFAOYSA-N 405.248 2.846 30 3 HFEF C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C/C=C(/COC(=O)CC(C)C)[C@H](O)C[C@H]12 34609028 OPVPNOGTBBMACR-PYTMWKHTSA-N 406.475 2.634 30 1 HFEF biogenic O=C(c1cccnc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@@H]21 95877415 PQDDPLFUVAAMMX-FGCOXFRFSA-N 410.477 2.866 30 1 HFEF Cn1cc(CN2CC3(CC(=O)c4cc(/C=C/C(=O)NO)ccc4O3)C2)c2ccccc21 116484783 AGWREEWCXLWOFK-VQHVLOKHSA-N 417.465 2.917 30 1 HFEF CO[P@](C)(=O)NCCNc1nonc1C(=Nc1cccc(C(F)(F)F)c1)NO 1857556906 SKJQQRJMSKMAJY-NDEPHWFRSA-N 422.304 2.616 30 1 HFEF C=C(C(=O)OCCOC(=O)C(=C)[C@@H](O)c1ccc(F)cc1)[C@@H](O)c1ccc(F)cc1 1857620732 UFZLBJQISYZBIU-WOJBJXKFSA-N 418.392 2.931 30 1 HFEF COC(=O)[C@@H]1[C@H](O)[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2CC[C@]13C 2356340135 IDHZIVSMJKQWTK-XJPPGGNQSA-N 406.519 2.852 30 1 HFEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)O)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O 103145749 UVXMRWFJBZFCTQ-JGEXACNTSA-N 406.475 2.626 30 1 HFEF O=C1C=C2S[C@H]3C[C@]2(C=C1Br)[C@H]1C(=N3)C(=O)c2[nH]cc3c2C1=NCC3 169721123 GIADDPHIFZBQNG-SRBZOADZSA-N 414.284 2.822 30 1 HFEF CO/N=C1\C(=O)N(CCOCCOc2ccc3c(C)cc(=O)oc3c2)c2ccccc21 1857606956 IELCTRWHSZJTNS-GYHWCHFESA-N 422.437 2.894 30 1 HFEF COc1ccc(/C(O)=C/C(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 135978829 MIDIOASHSKHZOR-AQTBWJFISA-N 407.426 2.600 30 3 HFEF CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)NCC#N)CCCCC3)c(=O)oc2c1 95560133 LJUZFYTVGWCCKX-UHFFFAOYSA-N 424.501 2.712 30 1 HFEF N#Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)cc1 142831859 UCJBLOVGSXNIMZ-HXUWFJFHSA-N 415.449 2.799 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2C(=O)CCC2=O)s1 587899117 SFHRLUBVUCXQBT-UHFFFAOYSA-N 422.293 2.814 30 1 HFEF CC(C)[C@@](O)(C[C@@H]1C(=O)C(=C(O)[C@H]2[C@H]3CCCC[C@H]3C=C[C@H]2C)C(=O)N1C)C(=O)O 2356654593 DIFKWHRMEGFLSD-XWCLAAHSSA-N 419.518 2.699 30 1 HFEF C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1 1541609 RYAFHDHSVVCELZ-KRWDZBQOSA-N 423.425 2.933 30 1 HFEF N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(F)cccc5F)c4n3)c2c1 49032028 MDEJMNFUZCWVBX-UHFFFAOYSA-N 403.352 2.657 30 1 HFEF CN1CCN(C2=C/C(=C/C=C3\C=C([N+](=O)[O-])C=CC3=O)N(C)c3ccccc32)CC1 377853435 OXTHOJHVMXOOBO-UEBQKXMZSA-N 404.470 2.835 30 1 HFEF COc1ccc(Cl)cc1C#Cc1cnn(Cn2ccc(C(=O)N3CCCC3)n2)c1 587909345 PPZMXCPXNGXJDC-UHFFFAOYSA-N 409.877 2.883 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(COC(C)=O)C[C@H](OC(=O)C(C)=CC)C=C(C)C[C@@H](O)[C@H]12 2356423748 DQECWAUVGYBSJX-WTGUMLROSA-N 404.459 2.553 30 1 HFEF CC(C)C[C@H](C(=O)NCC#N)c1cncc(-c2ccc(N3CCN(C=O)CC3)cc2)c1 34390891 AASVYANVMGEMOG-QHCPKHFHSA-N 419.529 2.796 30 1 HFEF COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)cc1OC 80059872 ZPMRMYQNYGQOKP-UHFFFAOYSA-N 403.456 2.597 30 1 HFEF N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc2ccccc2n1 82064698 RYLSYQIVTQMLNV-FQEVSTJZSA-N 404.495 2.906 30 1 HFEF CC(=O)N1CCN(CC/N=C/C2=C(O)C[C@H](c3ccc(Cl)cc3)CC2=O)CC1 102656755 PZSFPIBMRSSNEK-QIWJOQEQSA-N 403.910 2.834 30 1 HFEF CN(C)C=NC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)N=CN(C)C 253639246 QYWXMBFQEPTRMI-LIKPIUCQSA-N 402.498 2.743 30 1 HFEF Cc1cnc(N2CCNCC2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880831 AVYHUUJFSWXGLU-UHFFFAOYSA-N 417.340 2.817 30 1 HFEF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1ccnc(C#N)n1)=NC2 96172466 TZYJJZPMVNZLAG-MAUKXSAKSA-N 413.485 2.829 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 169363241 JWMHJIFDEKQJQY-FZOFKZFKSA-N 404.459 2.551 30 1 HFEF C=CCC1=C[C@]2(OC)C(=O)[C@](OC)(C1=O)[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 238748440 JRFQBNCUNXLLQL-LBFGJDGASA-N 400.427 2.582 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 29134580 XBYFQUZGOAYUQG-XGQCDQRKSA-N 404.459 2.792 30 1 HFEF O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccc(F)cc2)CC1 96908837 NQNWAACMAROGKE-UHFFFAOYSA-N 417.897 2.832 30 1 HFEF COc1cccc(C[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC#N)c1 1857637244 CUTDEYXOONYICQ-KRWDZBQOSA-N 405.376 2.695 30 1 HFEF C/C(O)=N\[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@]3(O)[C@]12C)C(C)C 82123179 DFGYGTWTXGTQIC-ZKYZHAQMSA-N 407.507 2.960 30 1 HFEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95866462 CUKAYYLHQUPALW-ZDXQCDESSA-N 420.484 2.789 30 1 HFEF COC[C@H]1CN[C@H](C)CN1CC(=O)N1C[C@@](C)(c2ccccc2)c2ccc(C#N)cc21 219007263 DYXVCQMOKHZKMO-JYMRHQFYSA-N 418.541 2.520 30 1 HFEF N#C[C@H]1C[C@H](NC2(O)CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 261081174 BSMLYQOEIBRBSV-VMGRFDJRSA-N 414.897 2.684 30 1 HFEF NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1 299858744 GUEVYQFBVKIPJZ-UHFFFAOYSA-N 422.462 2.506 30 1 HFEF N#Cc1cc(Cl)c2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc2c1 587134004 HLGIZYVKHRPTSV-UHFFFAOYSA-N 400.769 2.984 30 1 HFEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H](C(=CC[C@H](O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 2356652904 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CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1 13674641 JQESDCUCXWEIBZ-UHFFFAOYSA-N 420.556 2.971 30 1 HFEF CC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49020047 IFPYNYPXPXLNMN-KQTLUZQSSA-N 419.648 2.655 30 1 HFEF COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4cccnc4)C[C@@H]23)cc1 95874622 VBSZYNMAIGBPDS-ISJGIBHGSA-N 405.542 2.504 30 1 HFEF Cc1cc2c(cc1C)[n+]([O-])c(NS(=O)(=O)c1ccc3ccccc3c1)c(C#N)[n+]2[O-] 101726534 CENMFQMQEOTDME-UHFFFAOYSA-N 420.450 2.549 30 1 HFEF COc1ccc([P@@](=O)(OC(C)C)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 299805907 XUDSOJRUANECGX-HMILPKGGSA-N 404.403 2.871 30 1 HFEF Cc1cccc2c1[C@](CCC=O)(C(=O)O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854900 QHVNNMQLSUVUEI-QVKFZJNVSA-N 405.447 2.891 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCC=C(COC(=O)C=C(C)C)[C@H](O)C[C@H]12 2356464402 INQXSYVVRWDKAH-VAMGGRTRSA-N 404.459 2.554 30 1 HFEF C=C1[C@H]2CC[C@@]3([C@H](OC(C)=O)C[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCCN4C5=O)[C@@H]3C2)[C@@H]1O 2356783302 LDJWFMZLIFVZDH-RNUYJLLBSA-N 415.530 2.647 30 1 HFEF COc1ccc(CN2CCN=C(O)[C@H]2C/C(O)=N/Cc2cc(C)n(C)n2)c(F)c1 82062380 ZAIYKTSTPLXRBP-GOSISDBHSA-N 403.458 2.564 30 3 HFEF Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F 13804331 KQNYKDZRGHKBOF-UHFFFAOYSA-O 414.482 2.683 30 1 HFEF O=C1C=C(C(F)(F)F)[C@H]2C=C(N(CC(F)(F)F)C(=O)C(F)(F)F)C=C[C@H]2N1 34799924 XKWWUMYJZWQAPZ-VXNVDRBHSA-N 408.220 2.997 30 1 HFEF N#Cc1c(-c2ccc(C(=O)NCCCO)cc2)c(C#N)c2nc3ccccc3n2c1N 72175154 JPDJTXHBHKJTOV-UHFFFAOYSA-N 410.437 2.592 30 1 HFEF C=CCCC(=O)Nc1ccc([C@@H](C)N2CCc3nc(C(=O)NO)sc3C2)cn1 84757080 WKJHHYTZCOBXBE-GFCCVEGCSA-N 401.492 2.681 30 1 HFEF C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)C/C=C(\C)[C@H](O)C1 101638107 QPABIZMBQKAQNF-LAFDYKOISA-N 424.534 2.833 30 1 HFEF CC[C@H](C)C(=O)O[C@H]1CC(=O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)CC(=O)CC(=O)O)[C@H]21 299853524 MDKKLGMBTLCUOE-GSZKFUDVSA-N 420.502 2.857 30 1 HFEF O=C(O)CNCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879029 GNUHOVQTQSUFIF-UHFFFAOYSA-N 405.281 2.878 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C)[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@@H](OC(C)=O)[C@H]12 2356674743 SKVXYTUXNONRMO-LJWXCKLWSA-N 420.502 2.711 30 1 HFEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3OC)[C@@H](O)[C@H]2CO1 2356683036 DYYRAKRVBIKBMP-BUKVSMQUSA-N 400.427 2.601 30 1 HFEF CCN(CC)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2 95921240 ZZYLNEHSVPINPK-LCLDVOFVSA-N 412.471 2.684 30 1 HFEF in-vitro Cc1nc(O[C@H]2C(C)(C)[C@H](NC(=O)c3cnc4ncccn34)C2(C)C)ccc1C#N 101451976 NZLHNQPBBYMKKJ-KDURUIRLSA-N 404.474 2.916 30 1 HFEF N#Cc1cccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C[C@@H]2CCC(=O)N2)c1 103239915 WJSZITUMFNMZDL-KRWDZBQOSA-N 403.891 2.681 30 1 HFEF CCCCCCCCCCCS(=O)(=O)CC(P(=O)(O)O)P(=O)(O)O 1857569939 NCYQLNDGFGUUEQ-UHFFFAOYSA-N 408.390 2.614 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)O[C@@H]3C2=O)O[C@@]1(C)COC(C)=O 2356537595 YNWMJCUBUPIGGR-HCKYSBCWSA-N 408.491 2.892 30 1 HFEF CC(C)(C)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)N[N+](=O)[O-] 13588820 HIHJTATVMRMPHK-INIZCTEOSA-N 404.858 2.896 30 1 HFEF O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1 13674622 HBYRXCFAHCMHAA-UHFFFAOYSA-N 411.863 2.961 30 1 HFEF Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(N)=O)ccc4[nH]1)C3=CC2=O 27703696 JXHSRODBLVZYRD-IPQOISQHSA-N 401.426 2.789 30 1 HFEF Cc1cccc(-c2nc(N3CCOCC3)ncc2C(=O)N(CCC#N)CCC#N)c1 82145814 NRGYSBRPOSYZOK-UHFFFAOYSA-N 404.474 2.558 30 1 HFEF Cc1cc(N2CCOc3ncnc(N)c3C2=O)cc(C)c1C#CC(C)(C)CC(=O)O 1857751839 SZHDFZYDTUBTCE-UHFFFAOYSA-N 408.458 2.567 30 1 HFEF C=C1C(=O)O[C@@H]2[C@@H](OC(=O)C(C)=CC)C(C)=CC[C@@H](O)C(=C)C[C@H](OC(C)=O)[C@H]12 2356388111 RXBFCNRZMOYQNU-DEPCRRQNSA-N 404.459 2.551 30 1 HFEF NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2cccc(Cl)c2)C1=O 104011599 KEGCNUJUOQDNDD-ZHZULCJRSA-N 402.823 2.506 30 3 HFEF N#Cc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1 49031411 UJNZQTHLMCMQDQ-UHFFFAOYSA-N 407.409 2.700 30 1 HFEF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)C4CC4)[C@H]3C#N)cc2)c1 95898191 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CC(=O)O[C@@H](C[C@@]12COC(=O)[C@@H]1CC=CC2=O)C1=C(C)C[C@H](c2ccoc2)OC1=O 85843877 LDAPWINSHSPWIW-DVSDUFGPSA-N 414.410 2.594 30 1 HFEF COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1OC)cc(C)c(=O)n2C 1772614530 LQDXWIYREJVTTB-UHFFFAOYSA-N 413.455 2.537 30 1 HFEF O=C(NO)c1cc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cs1 1857557673 SDODHLIJKWTKER-UHFFFAOYSA-N 421.478 2.635 30 1 HFEF C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H](OC(C)=O)CCC(=C)[C@H]2CC[C@@](C)(O2)[C@H](O)C1 2356529312 ATRGDNJWFZXSPI-UFLNNZOMSA-N 410.507 2.745 30 1 HFEF CCCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccc(F)cc4)CC(=O)N3[C@H]2CO)cc1 95866513 CUKAYYLHQUPALW-GPXNEJASSA-N 420.484 2.789 30 1 HFEF COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4cccnc4)C[C@H]23)cc1 95874617 VBSZYNMAIGBPDS-SDHSZQHLSA-N 405.542 2.504 30 1 HFEF C[C@@H]1CCC[C@@H](O)C=C[C@@H]2O[C@@H]2C[C@@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1 1857774813 VVRKWIBFHMTNFW-LAAXVVMPSA-N 418.530 2.903 30 1 HFEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H](OC(C)C)CC(=O)[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@H]12 2356564403 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C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 103554505 GHYQAZLCOXMXSD-RONZUUBFSA-N 404.459 2.553 30 1 HFEF biogenic,in-vitro N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(NCC(F)F)CC1 220991782 SKZSAPFXDKVGML-UHFFFAOYSA-N 421.427 2.666 30 1 HFEF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1 586950045 NPLJGWHVBOUUKH-UHFFFAOYSA-N 415.438 2.872 30 1 HFEF C[C@@H](Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(N)=O 587882084 KTRZJAKINDXHLO-CYBMUJFWSA-N 405.281 2.956 30 1 HFEF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@H]1SC(=NCC1CCCCC1)N2CC1CCCCC1 2356815904 CWSJROVHZUXXCX-RMMWZPCPSA-N 423.623 2.516 30 1 HFEF COC(=O)c1ccc(COc2ccc(Br)cc2/C=N/NC(=N)N)cc1 28888601 SRLVQTIMOXASFQ-ZVBGSRNCSA-N 405.252 2.632 30 1 HFEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@@H](O1)[C@](C)(O)CCC2=O 238733346 ADEVBUKPYQGFGW-DWADQXAYSA-N 408.491 2.628 30 1 HFEF CC[C@H](C)C(=O)O[C@H]1CC(=O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 299853823 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HFEF C[C@@H]1[C@@H](O)CC[C@@]2(C)C3=C(C(=O)C[C@H]12)[C@H]1CC[C@@H]([C@H](C)CCO)[C@@]1(C)[C@@H](O)C3=O 2356442986 XBVIDNCNJJHZCC-OFVZQLHTSA-N 404.547 2.664 30 1 HFEF COc1ccc(C(=O)O[C@@H]2C=C(C)C(=O)[C@H](O)[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)cc1 2356648487 CLKMREYCHDRADN-SNVADZQDSA-N 402.487 2.914 30 1 HFEF CS(=O)(=O)ON1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O 13476662 RUHMTDASAZNFIK-UHFFFAOYSA-N 410.407 2.579 30 1 HFEF CS(=O)(=O)Cc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1 84711899 PODHIPRCOHXUCL-UHFFFAOYSA-N 406.471 2.664 30 1 HFEF Cc1ncoc1CN1CC[C@@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1 220642965 WPKOMUCLXKCXKT-KBXCAEBGSA-N 423.452 2.748 30 1 HFEF COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1 100446979 XMXILFXIHFFTSO-JKMRNHAYSA-N 408.454 2.863 30 3 HFEF C=CCc1cccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c12 587186172 SVNLLPFGVVJCLM-UHFFFAOYSA-N 408.199 2.839 30 1 HFEF COc1cc2c3c(c1)O[C@]1(CN(C(=O)OCc4ccccc4)C[C@@H]1C#N)[C@@H](C2)C3=O 587437979 MMTZHJKKZJJWPS-CEXJFXJFSA-N 404.422 2.974 30 1 HFEF CC(=O)OC[C@]1(COC(=O)c2ccccc2)O[C@@H]1C=CCOC(=O)c1ccccc1 2356683440 VLJXAFYYXGWQHV-NFBKMPQASA-N 410.422 2.957 30 1 HFEF COc1ccc(/C=N/OC[C@@H](O)CN2C[C@@H](C)O[C@H](C)C2)cc1OC1CCCC1 45256115 QBFMCJASXXCKML-ACRIEIKBSA-N 406.523 2.837 30 1 HFEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1 587918956 CQQIZOQDDPOPFV-GOSISDBHSA-N 419.886 2.986 30 1 HFEF CN(C)C(=O)c1cccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)C3CC3)[C@H]2C#N)c1 95867956 LCDYMEUQTYZOBC-BHDDXSALSA-N 403.482 2.644 30 1 HFEF CC[C@]1(OC)CC[C@]2(CO1)[C@@H]1CCC3=C4[C@@H](CC3=O)[C@H](C(=O)OC)C[C@@]42CN(C)C1 102989704 YZTJRNSTYVZUFL-SRYSMUQUSA-N 417.546 2.956 30 1 HFEF C=CCN1CCN(C(=S)SCSC(=S)N2CCN(CC=C)CC2)CC1 212320141 MMKGFUKQOLVLFR-UHFFFAOYSA-N 416.707 2.587 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@H](OC(C)=O)C[C@H](C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12 238735437 HYXWBDOQECVHRI-WPFZEMSCSA-N 406.475 2.631 30 1 HFEF C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Br)c(O)cc(O)c2C(=O)O1 238760478 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414.513 2.702 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12 2356643013 BYHHLYLWBLDLSX-YSTOQKLRSA-N 404.459 2.553 30 1 HFEF CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O 5528320 LOZYVHYKXUKJDA-RBANXJOPSA-N 404.459 2.773 30 1 HFEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Cl)cn12 28652822 WGNXALRVIDRNSJ-DJKKODMXSA-N 407.839 2.859 30 1 HFEF CCCCCCCC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O 43532432 YLUZEVQWJSPOGX-ZWKOTPCHSA-N 408.564 2.964 30 1 HFEF CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO 95897830 MDLKOQSWSXWCKM-BHIFYINESA-N 420.513 2.827 30 1 HFEF C=CC[C@]12C[C@@H](OC)[C@@H](O)C[C@]1(O)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 238775635 FYQNQFMORXEBJI-BTVURWLLSA-N 408.491 2.841 30 1 HFEF COC(=O)C(=NNc1ccccc1OC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433767 WEXXMLXSROYGHP-JLCFBVMHSA-N 410.426 2.851 30 1 HFEF O=C(O)COc1cc(O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882719 LAHSDTYXORLMQK-UHFFFAOYSA-N 408.237 2.873 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(O)oc(=O)c2c1 587884230 GBTYOHLSAGTWPB-UHFFFAOYSA-N 403.221 2.911 30 1 HFEF N#Cc1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)c1 1772632507 QVOVMVSQZWBTMI-UHFFFAOYSA-N 418.434 2.857 30 1 HFEF CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)O)O1 2356647397 LIMGICFXHVUYQP-JADWRSOUSA-N 420.477 2.942 30 1 HFEF CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C=C[C@@H]2O[C@@]21COC(=O)c1ccccc1 14658419 KKUDXVSPSDPLGM-NVJIOZQYSA-N 408.406 2.708 30 1 HFEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)C2=C1[C@@H](O)[C@H]1[C@H]([C@H]3C=C[C@H]1C3)[C@H]2O 169332229 CJZTTYFCYIMARM-DWMOBKOFSA-N 400.430 2.917 30 1 HFEF N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1 221186754 MGZYHSHJRZYCFL-SHPPOPEUSA-N 423.395 2.547 30 1 HFEF C[Si](C)(C)C#Cc1cccc2c1[C@@]1(N[C@H](C(=O)O)Cc3cccc(F)c31)C(=O)N2 962896073 IXLZAWAXZIFQCS-HTAPYJJXSA-N 408.505 2.849 30 1 HFEF O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1NN=Cc1ccccn1 263590903 BQMOAICCXBJMCA-UHFFFAOYSA-N 401.404 2.507 30 3 HFEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OC2CCCC2)nc1 28570050 UGXOMVBUWLYDDB-UHFFFAOYSA-N 400.382 2.883 30 1 HFEF CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 34636142 XSNFXGZIUUWXFB-FQEVSTJZSA-N 412.467 2.544 30 1 HFEF N[C@@H]1C/C(=N\O)c2c(I)sc(I)c21 102918703 NBCOBLZBJYFRHF-KCRFVPGBSA-N 420.013 2.539 30 1 HFEF C/C=C(/C)C(=O)O[C@H]1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)CC(=C(C)C)[C@H]1C(=O)C=C(C)[C@@H]12 238735713 ILIBUOYKGUCWNA-MZWYIEGUSA-N 416.470 2.839 30 1 HFEF C=CCNC(=O)[C@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 253633718 MVBNWJJICYCMLE-NBYUQASBSA-N 415.562 2.962 30 1 HFEF CC(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(N)=O 587880715 ZKJWFKOTCMJZFJ-UHFFFAOYSA-N 418.280 2.761 30 1 HFEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(CCC2=O)O1 2356447037 JSILRCIAUYHSMM-IRMAVXTGSA-N 408.491 2.628 30 1 HFEF C/C=C(/C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@]2(OC(C)=O)[C@@H]2OC(=O)[C@H](C)[C@H]12 139789497 CWFHHCSLXHNASQ-HPDOPLHUSA-N 402.443 2.593 30 1 HFEF N#Cc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142879604 YYMRQEAZLNSZOV-IBGZPJMESA-N 415.449 2.799 30 1 HFEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1 221886936 RTTMQMYAQIXINM-ABAIWWIYSA-N 423.445 2.977 30 1 HFEF Nc1n[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587890430 GISFHAXCTSRKQE-UHFFFAOYSA-N 402.079 2.772 30 1 HFEF O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1)NC1CCCCC1 1857653703 RTGPTYVYPWCUGU-UHFFFAOYSA-N 409.486 2.897 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(COC(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356442617 JZSWAYHRACPYJE-MTQWCTHYSA-N 404.459 2.553 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(COC(=O)[C@H](C)CC)C[C@@H](O)[C@H]12 2356444394 UGHNANZXTMNIQV-AQWZQNETSA-N 406.475 2.634 30 1 HFEF C=CC(C)(C)[C@]12C[C@H]3C(=O)NC(=Cc4cncn4CC)C(=O)N3[C@@H]1Nc1ccccc12 2356733362 QKTBKUGXPMFKIW-APTRMMRNSA-N 417.513 2.876 30 1 HFEF COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccccc5)[C@H](C2)N(C)CC[C@]314 195372864 WDAAUERVVKFOCP-ZNEWLNCYSA-N 404.466 2.728 30 1 HFEF CN(C)CCCCn1c(N)c(-c2nc3ccccc3o2)c2nc(C#N)c(C#N)nc21 653687091 NEJUQGYYIWPTBC-UHFFFAOYSA-N 400.446 2.907 30 1 HFEF C[C@H](CCOc1ccc(CCNC(=O)C=C[S@@](C)=O)cc1)C1=CC(=O)C(C)(C)O1 2356516152 NRJOSORSQSYXRT-HYDGNGQDSA-N 419.543 2.904 30 1 HFEF CC/N=C(\S)N1CCN(CC/N=C/C2=C(O)C[C@H](c3ccccc3)CC2=O)CC1 19840876 KTKPQGVWFKTRKY-RPNTZMPASA-N 414.575 2.939 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H]12 254144385 JWMHJIFDEKQJQY-MKAVPOTLSA-N 404.459 2.551 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 523042471 ZHGCQXFCDNNLGC-VBQSCCKOSA-N 404.459 2.793 30 1 HFEF biogenic C=C1CC[C@@H]2[C@](C)(CO)[C@H](OS(=O)(=O)O)CC[C@]2(C)[C@@H]1CCC1=CCOC1=O 2356657321 BCVNNJVVLOBWDE-DSJDWBEOSA-N 414.520 2.819 30 1 HFEF NC(=O)c1ccc(N/C(=N\C(=O)c2ccccc2)NC(=O)c2ccc(F)cc2)cc1 27097612 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O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2)NO 72178355 FYABPYRCYOWBNQ-FNORWQNLSA-N 412.389 2.929 30 1 HFEF CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O 85561652 LKXUGHNADBLQJS-AKRIYCPDSA-N 410.551 2.802 30 1 HFEF C/C(=N/N1CCOC1=O)c1ccc2nnc(Cc3c(F)cc4ncccc4c3F)n2n1 168005049 RTYWGGOLECCQHX-RAWMCFOBSA-N 423.383 2.718 30 1 HFEF N#Cc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC[C@H]3CCCO3)n2)cc1 82193826 STLVKAUUCUBPOL-MSOLQXFVSA-N 422.514 2.723 30 1 HFEF Cn1c(=O)cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884278 IIXZHKGSECTZPX-UHFFFAOYSA-N 400.265 2.951 30 1 HFEF C[C@H](O)CNC1=C(Cl)[C@]2(c3ccccc3C1=O)c1ccsc1CCN2C(N)=O 962714025 QHXQBCOWPPSACD-YBTHPKLGSA-N 417.918 2.546 30 1 HFEF COc1ccc(C(O)(C#CCN2CCC[C@@H](C(=O)O)C2)c2ccc(OC)cc2)cc1 1857751480 UANGRJNQJXXIGJ-GOSISDBHSA-N 409.482 2.740 30 1 HFEF N#Cc1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4cccnc4)no3)C2)cc1 61929190 PWBPSGMDQXCMIV-LJQANCHMSA-N 415.453 2.891 30 3 HFEF COc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 28703392 AUVPEOVZNBWWKH-LSDHHAIUSA-N 424.501 2.761 30 1 HFEF Oc1ccccc1/C=N/Nc1nc(NCCCN2CCOCC2)c2ccccc2n1 84713454 JAMTURJPZUSXFX-LFVJCYFKSA-N 406.490 2.916 30 1 HFEF CON(C)C(=O)c1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888742 AADWZNDCGKKIEC-UHFFFAOYSA-N 406.269 2.732 30 1 HFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NCCN)n(C)c1Br 587911935 YMTSZLLOAFROCL-UHFFFAOYSA-N 410.699 2.538 30 1 HFEF COc1ccc(Cl)cc1C#Cc1[nH]c(C(=O)NCCCO)cc1Br 587912721 WSMCNSKNDMDSOH-UHFFFAOYSA-N 411.683 2.951 30 1 HFEF N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1 49089165 DRIFJIZBEOCUBL-UHFFFAOYSA-N 407.499 2.683 30 1 HFEF CCO[C@@H]1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 72113382 AEOQFFWBLRQMRT-KEWOFRHOSA-N 402.472 2.830 30 1 HFEF N#Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(F)c1 226065128 ACMNQBSTEIFJRZ-GEDNVKPRSA-N 419.338 2.678 30 1 HFEF CC[C@@H]1C[C@]2(CC[C@H]1O)Cc1ccc(C#N)cc1[C@@]21NC(=N)N(CC(C)(C)F)C1=O 473197693 CRWWVVQFLSPPGQ-BZHLCIIWSA-N 412.509 2.982 30 1 HFEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1OC(=O)[C@H]2[N+](=O)[O-] 587751457 MSPSMPPOQQUAKC-MTHQLEKQSA-N 421.222 2.930 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(C)C=C[C@@](C)(C[C@H](OC(=O)CC=CCOC(C)=O)[C@H]12)O3 2356658093 FRRSXBTXADJMNV-FIOICFSSSA-N 416.470 2.959 30 1 HFEF C[C@@](CCc1ccc(-c2cccc(-n3cccn3)c2)cc1)(C(=O)NO)S(C)(=O)=O 73310086 WVHKLUISVAQKSG-OAQYLSRUSA-N 413.499 2.781 30 1 HFEF COc1cc(I)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O 299820493 HJGVEXPYSMBSOJ-REZTVBANSA-N 409.183 2.926 30 1 HFEF C/C(O)=N/S(=O)(=O)c1ccc(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)cc1 84758808 CREUZVYZYYDCBW-UHFFFAOYSA-N 416.308 2.709 30 1 HFEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3cccnc3)cc2)[C@@H](CO)N1C(=O)NC1CCCC1 95662369 VXIRVVJQOOIYGU-DNVJHFABSA-N 400.482 2.786 30 1 HFEF COc1ccccc1-c1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCOCC3)[C@H]2CO)cc1 95897516 MPODGXNOLZQOKK-GIWBLDEGSA-N 406.482 2.968 30 1 HFEF CC(C)=C[C@H](C)C[C@@H](C)/C=C/C(=O)NC1=C[C@](O)(CCCCC(=O)O)[C@H]2O[C@@H]2C1=O 100305444 PZLHSEIQCKXDHC-ZNRXDEGDSA-N 419.518 2.897 30 1 HFEF in-vitro CCCC[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)C[N+](=O)[O-] 100727801 VIIJDXBZKAZABZ-KVSKMBFKSA-N 421.494 2.848 30 1 HFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1cccc(F)c1 1857565777 WGPUICTZJZCCPG-KRWDZBQOSA-N 419.464 2.887 30 1 HFEF O=C(O)C1=C[C@H](C2CC2)C2=C(C[C@@H](F)C3=NN=C(c4ccc([N+](=O)[O-])cc4)CN32)C1=O 1857611041 QBZLINORMXULDL-CZUORRHYSA-N 424.388 2.629 30 1 HFEF CCOC(=O)c1cc2cc(NC(=O)CNC(=O)Nc3ccc(C#N)cc3)ccc2[nH]1 95580408 SHKLSLABLNWCAZ-UHFFFAOYSA-N 405.414 2.976 30 1 HFEF C[C@@H]1C[C@H]2OC(=O)O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 101835743 MJORKQDCKOHCTH-HAJNAQHISA-N 408.790 2.828 30 1 HFEF COc1ccccc1N1CCN(c2c(C#N)n(O)c3cc(Cl)ccc3[n+]2=O)CC1 136604820 LMGCRIVJLMSGDL-UHFFFAOYSA-N 412.857 2.653 30 1 HFEF COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](c1ccccc1)OC2=O 169321389 MJTRZUWZJXLJRI-RVTPGTOQSA-N 424.449 2.953 30 1 HFEF Cn1c(=O)n(C)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884743 RTTJBTWANXVXHF-UHFFFAOYSA-N 402.281 2.894 30 1 HFEF COc1ccc(Cl)cc1C#Cc1ccc(CNC[C@H](O)CO)cc1Br 587899419 APHITTXMLUQBQZ-KRWDZBQOSA-N 424.722 2.954 30 1 HFEF C=c1c(C#N)c2[nH]c(N)c(C#N)c(C)c-2/c1=C\c1ccc(-c2ccccc2C(=O)O)o1 169688576 IPIDDEVORHCMEO-MFOYZWKCSA-N 408.417 2.951 30 1 HFEF Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@H](C)CO3)no1 219513720 VQBZBGVASUOZMV-WIUDPPPLSA-N 409.467 2.961 30 1 HFEF COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cc1C#N 1857758529 RZVSHXASFSIWLJ-SFHVURJKSA-N 414.469 2.995 30 1 HFEF O=C(Nc1nc(C2(C(=O)NO)CC2)cs1)c1cccc(COc2ccccc2)n1 28457766 DFFKHRZBDXKFRH-UHFFFAOYSA-N 410.455 2.906 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(\C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 238746671 XBYFQUZGOAYUQG-HITZDYFOSA-N 404.459 2.792 30 1 HFEF COc1cccc2c1/C(=N/C[C@]1(c3ccccc3)CC[C@@H](O)CC1)NS2(=O)=O 473111492 BIALXFMHWCNRAQ-NBEIKUQISA-N 400.500 2.607 30 1 HFEF O=C(C1CC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO 95873208 AKANALHKLDMXQN-TZRRMPRUSA-N 422.569 2.504 30 1 HFEF CCO[C@H]1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O 96273802 ZLJRMTWDBIMQHS-IURSYISVSA-N 402.472 2.830 30 1 HFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)cc1)NC(=O)[C@H]1NC2CCC1CC2 169709112 ZFWQZYVYJVNWLV-WBEBZIJESA-N 414.509 2.930 30 1 HFEF CCC=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@H](O)CC1=C(C)C(=O)[C@@](O)([C@H](C)O)O1 2356509065 AUFZONTTXOTOPS-REDKCRCISA-N 408.535 2.926 30 1 HFEF C=C(C(=O)OC)[C@@H]1C[C@]2(O)C(=C)[C@H](OC(=O)C(C)C)CC[C@@]2(C)C[C@@H]1OC(C)=O 2356600206 DILXAEZKTBFCGZ-NUUGVNSMSA-N 408.491 2.713 30 1 HFEF COC(=O)[C@@H]1CC2=C(CN1Cc1cccc(C#N)c1)N(Cc1ccc(OC)cc1)[CH]N2 2356870068 XEQCLJRIOHYCAH-QFIPXVFZSA-N 417.489 2.750 30 1 HFEF COC1(OC)N=C(NC(=O)Nc2ccccc2)[C@]2(C#N)[C@@H](c3ccccc3)[C@]12C#N 36384002 NOCNRKJPOGEDEK-QMMLZNLJSA-N 401.426 2.984 30 3 HFEF ClC1=C[C@@H]2NC=C/C(=N\CCCN3CCN(CCCNCC4CC4)CC3)[C@@H]2C=C1 28359440 ZCFANEUJHFNOMY-VGEWCVFFSA-N 418.029 2.619 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\COC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 238734685 JZSWAYHRACPYJE-XUTXZELFSA-N 404.459 2.553 30 1 HFEF COC(=O)C(=CC(=O)c1cc(O)ccc1O)CCC=C(C)CCC=C(CO)CO 2356324180 HKMCVSPIUAVYSA-UHFFFAOYSA-N 404.459 2.798 30 1 HFEF C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(O)c(C#N)cc12 29128441 LSSRJFFDFHBKHW-SECBINFHSA-N 403.414 2.965 30 1 HFEF C#CCNC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H](CCCO)[C@@H](OCC)O1 95783782 HOHXBEKMUMKCCX-GLDPYIMESA-N 424.497 2.800 30 1 HFEF N#C[C@@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)cccc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219325220 XKWFVHMGSKMSOZ-DSEONOSFSA-N 404.445 2.512 30 1 HFEF C=C(C)C(=O)O[C@H]1C2=C(C)[C@H](OC(=O)C(C)C)C[C@@H](O)[C@]2(C)C[C@H]2OC(=O)C(=C)[C@H]21 238761688 FVIZASDCZCGXLZ-SRXBMEPHSA-N 418.486 2.631 30 1 HFEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c(C(=O)O)c1 587877607 PUVXKEFNSXPWQG-UHFFFAOYSA-N 407.253 2.993 30 1 HFEF Cc1cc(C#N)cc(C)c1Oc1cc(NCCn2ccc(O)nc2=O)nc(Cl)n1 1772599775 HIDAVHKHHWQZIW-UHFFFAOYSA-N 412.837 2.785 30 1 HFEF CC1(C#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)COC1 1857569530 XNQLYGHTCMOZRQ-NSHDSACASA-N 407.301 2.755 30 1 HFEF C#C[C@H](CC(=O)OC)NC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1 1857590512 XMXRMUXLLLACRX-CQSZACIVSA-N 421.375 2.646 30 1 HFEF COC(=O)C=C(COC(C)=O)C[C@@H]1[C@H](O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]21 2356570983 BTGFPAHDTFCJGS-XMGNBTPUSA-N 404.503 2.988 30 1 HFEF CC(C)c1ccc(CNCCCCNCCCNC(=O)CCCCC(=O)NO)cc1 29054191 NLXUINTYBWUBPO-UHFFFAOYSA-N 420.598 2.842 30 1 HFEF N#Cc1cccc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)c1 1857534506 QLXDRNUPQXYGBZ-GOSISDBHSA-N 405.380 2.757 30 1 HFEF N#Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1 1857580555 FJEWBFAHRDISHV-UHFFFAOYSA-N 417.498 2.548 30 1 HFEF C[C@H](CO)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O 2356421745 SGVUAJJCIGJLFB-CWMMITJVSA-N 420.590 2.846 30 1 HFEF C=C1C(C)=C[C@H](C=CC[C@H](C)[C@H](O)[C@H](C)O)[C@]2(O)C(=O)N[C@H](Cc3ccccc3)[C@H]12 2356819683 FEDMSGDWDATVNX-SUAMPORESA-N 411.542 2.531 30 1 HFEF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](Sc1ccccc1)C(=O)NO)C(C)(C)C 13802328 NSRKIPODZNWSLP-BRWVUGGUSA-N 423.579 2.592 30 1 HFEF C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@](OC)(C1=O)[C@H]2O 197983659 IKLPDXKPWBONDW-DAEYPBARSA-N 418.486 2.662 30 1 HFEF CCc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1 1772631774 OCYSYXZJZXMCNF-JAIQZWGSSA-N 404.470 2.852 30 1 HFEF COC1=C(c2ccc(OC)c(OC)c2)O[C@@H]2C(OC)=C(OC)C(OC)=C(O)[C@@H]2C1=O 2356352282 QRSBGMNHTSFZPB-GUYCJALGSA-N 420.414 2.537 30 1 HFEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](O)(CCNC(=N)NC)[C@@H]2C1 2356739171 GVGSJJACLILKTL-GRWJBRFTSA-N 407.599 2.536 30 1 HFEF COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1 100446988 XMXILFXIHFFTSO-UZTOYTNDSA-N 408.454 2.863 30 3 HFEF COc1cc2ncnc(N3CCN(/C(S)=N\c4ccncc4)CC3)c2cc1OC 13491534 OXGFQNDXTHGEGT-UHFFFAOYSA-N 410.503 2.782 30 1 HFEF COc1c(O)c(CCCCCC(=O)O)c(O)c(C(=O)/C=C/C=C/C=C\C(=O)O)c1O 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C[C@](CCc1cc(-c2cccc(Cl)c2Cl)on1)(C(=O)NO)S(C)(=O)=O 95554027 CVXUCGSXHDPRDD-HNNXBMFYSA-N 407.275 2.890 30 1 HFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 169708974 QWWBBGPYJAFBMA-YJXLLHPSSA-N 406.511 2.601 30 1 HFEF CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccc(Br)nc1 221636058 WZMVFYLUNZDGMJ-UHFFFAOYSA-N 402.138 2.672 30 1 HFEF CCOc1ccc(-n2c(O)c(C=Nc3ccc(NC(C)=O)cc3)c(O)nc2=O)cc1 1779592317 ZEGFYVLBGTUUKP-UHFFFAOYSA-N 408.414 2.751 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H]12 2356377653 HYXLSBJETSSGIC-JOYGLHSCSA-N 406.475 2.631 30 1 HFEF Cn1cncc1[C@@H](OCc1ccc(C#N)nc1N1CCOCC1)c1ccc(C#N)cc1 13489624 CPXJZBUXLKGBDP-QFIPXVFZSA-N 414.469 2.701 30 1 HFEF C[C@H]1CO[C@H]2C(CNc3ccc(Cl)cc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32 53188391 VWANPFHTTYIZCK-APTWFODQSA-N 404.825 2.925 30 1 HFEF COc1ccc(Cn2cc(/C(O)=N/S(C)(=O)=O)c(=O)c3c(F)ccc(F)c32)cc1 96906822 FPMAKKYQGFZZGT-UHFFFAOYSA-N 422.409 2.601 30 1 HFEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccon2)CC1 222073500 WTYSYXMPFTVRTE-UHFFFAOYSA-N 423.452 2.758 30 1 HFEF CC(=O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 257452899 JEVOHZHOHSNOGF-AKXZPQIYSA-N 404.547 2.806 30 1 HFEF endogenous,in-man C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356512270 WTROTTYFRJDSKY-ZGXWSNOMSA-N 404.459 2.553 30 1 HFEF N#Cc1ccc(C[C@H](NC(=O)CN)C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 2356866065 WNVKQPTYEZCTFN-QHCPKHFHSA-N 410.477 2.754 30 1 HFEF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95866305 PPFCAUILXFDUED-OYRHQHFDSA-N 420.553 2.916 30 1 HFEF COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(N(O)c5ccc(F)cc5)[C@@H](C2)N(C)CC[C@]314 253664073 KPWNSVJFPRHQHF-JFTIXFDTSA-N 422.456 2.867 30 1 HFEF C/C(=N\NC(=S)NNC(=S)Nc1ccccc1Br)c1ccccn1 13650671 ZWFNQUPYTFINHO-VXLYETTFSA-N 423.365 2.934 30 1 HFEF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N(CO)[C@H](C=O)Cc1ccccc1 26468597 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HHYNJJSTUPNMQU-HCIHMXRSSA-N 402.443 2.730 30 1 HFEF CC[C@@H]1C[C@H](C)C(=O)C=CC(C)=C[C@H](C)[C@H]([C@H](C)O)OC(=O)C[C@H](O)[C@@H](C)[C@@H]1O 2356755648 FHYMBZUPSWZHKX-FTHPOBPWSA-N 410.551 2.801 30 1 HFEF C=CC[C@]12C[C@H](OC)[C@H](O)C[C@]1(O)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 5551752 FYQNQFMORXEBJI-LSAMPKPUSA-N 408.491 2.841 30 1 HFEF biogenic CC(C)(CC(=O)NCCc1ccccc1C(F)(F)F)NCC(=O)N1CCC[C@H]1C#N 36310893 BGHNBOJZMBUCGP-INIZCTEOSA-N 424.467 2.637 30 1 HFEF NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3cccc(N)c3)c2)cc1C(N)=O 72119596 GKCMBABUZMJUCY-UHFFFAOYSA-N 419.466 2.572 30 1 HFEF O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@H](O)CN1CCNCC1 169307370 KVGCHWQSBJTYRV-JELQNBMESA-N 422.554 2.557 30 1 HFEF N#Cc1cccc(C(=O)O[C@@H]2C=C[C@@H](n3ccc(=O)n(Cc4ccccc4)c3=O)C2)c1 169327513 NXVPEYCVUYUXLG-NHCUHLMSSA-N 413.433 2.657 30 1 HFEF CC=CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1OC)C2 2356325909 SFJDSZNSKKHKOM-XMSQKQJNSA-N 400.427 2.745 30 1 HFEF C=C[C@H](O)C#CC#CC=C[C@H](OC)[C@@H](OCCCCC(=O)OC)[C@@H](O)CCCCC 2356742003 LCCGCXCFZHBCJT-CDNNERCOSA-N 420.546 2.781 30 1 HFEF C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 4857144 KCNIMNJJJJFKFL-OAQYLSRUSA-N 424.501 2.609 30 3 HFEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)/C(=C\N(CCO)CCO)C[C@@]43C)[C@@H]1CC[C@@H]2O 13602167 LJUAAXCCTAAITR-UAKGPUTBSA-N 405.579 2.740 30 1 HFEF CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CNCCC3)c2)CC1 100074566 MWGWVSREKKGECN-UHFFFAOYSA-N 418.501 2.984 30 1 HFEF CC#CCOc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(CCO3)N=C(C)C(N)=N2)nc1 169708517 ZTBPTRRMAKYTAR-QFIPXVFZSA-N 403.442 2.503 30 1 HFEF C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1ccccc1F 205787461 IKDVURKREYNSFE-JOCHJYFZSA-N 409.392 2.579 30 1 HFEF N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1 221186703 MGZYHSHJRZYCFL-XTBFLFJDSA-N 423.395 2.547 30 1 HFEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 587919530 PXCSBTJNLVOHJU-UHFFFAOYSA-N 421.902 2.778 30 1 HFEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 2356491438 IQTUMZPQDFIKPO-KIQACKJLSA-N 404.459 2.937 30 1 HFEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](O)(CCNC(=N)NC)[C@H]2C1 2356739173 GVGSJJACLILKTL-QLJKTGFMSA-N 407.599 2.536 30 1 HFEF COC(=O)C1=CCCC2=C[C@@H](CC(C(=O)OC)=C[C@H]3O[C@]3(C(C)C)CC1)OC2=O 2356795702 MJGOVMRGFAXEAR-SVMVAKDDSA-N 404.459 2.795 30 1 HFEF COc1ccc(/C=N/OC[C@@H](CN2CCOCC2)OC(C)=O)cc1OC1CCCC1 45257344 XXXGBSFZPBXITL-RXULLKCLSA-N 420.506 2.631 30 1 HFEF CO[C@@H](C)CC1=C(O)C2=C[C@@H](O)[C@H]3[C@@](C)(COC=O)CCC[C@]3(C)C2=C(O)C1=O 165251321 LIJILMVGVVXBFG-KAWGCRPPSA-N 406.475 2.905 30 1 HFEF C=CCO[C@H]1C=C2c3cc4c(cc3C(=O)N(CC=C)[C@H]2[C@@H]2OC(C)(C)O[C@H]12)OCO4 96909476 FPVRVFZELLCILN-BQJUDKOJSA-N 411.454 2.914 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 103580637 JWMHJIFDEKQJQY-DFYFYOASSA-N 404.459 2.551 30 1 HFEF biogenic,in-vitro CN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)nc1 653799351 OTKIGZQKZLTBPQ-WSDLNYQXSA-N 412.471 2.760 30 1 HFEF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C2=C1C(=O)C[C@@](C)(C(=O)OC(C)(C)C)C2 200548419 LJOHZUYMJYPXAQ-QKVFXAPYSA-N 409.479 2.991 30 3 HFEF COc1cccc(C#C[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCCCCCC(=O)O)c1 28470814 WJSFWULIYFRHNN-XMQNOIEXSA-N 416.514 2.747 30 1 HFEF CCOC(=O)[C@@H](C)/N=C1\CCN(C(=O)[C@@H](C)CS)[C@@H]1Cc1ccc(OC)cc1 43011399 PZWHURODFYXCPJ-CTAZLDGOSA-N 406.548 2.797 30 1 HFEF N[C@@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1)C(=O)O 587897445 DGGQIEXPOIWNRK-INIZCTEOSA-N 411.310 2.720 30 1 HFEF C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2OC(=O)C(=C[C@H]1O)[C@H]2N(C)C 2356603446 DOCIQYRCMKIGGP-FNAGCRLYSA-N 415.486 2.617 30 1 HFEF C=CC[C@@]12C[C@H](OC)[C@H](O)[C@@](OC)(C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 2356614945 OXGDSGZTOVAIER-KRZNPQOOSA-N 420.502 2.742 30 1 HFEF NC[C@@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O 587882478 BQUMOONXRPJYHD-QGZVFWFLSA-N 419.308 2.906 30 1 HFEF COc1c(O)c(CCCCCC(=O)O)c(O)c(C(=O)C=CC=CC=CC(=O)O)c1O 2356481083 CBVZKEVESCFLRS-UHFFFAOYSA-N 420.414 2.935 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C=C[C@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356483829 ZEOMKAKQYBAFHV-UGVAJALESA-N 404.459 2.551 30 1 HFEF C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@H]2C[C@@H](OC(=O)C(=C)C)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21 2356603248 DFCLHINCVSRYBX-SLOMYMDQSA-N 416.470 2.958 30 1 HFEF CCCNC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1 95796874 JRGGKERBHXAIAP-FIXSFTCYSA-N 423.557 2.709 30 1 HFEF N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3F)nn2)cc1 96283315 AKUNMFBNBYVKEQ-FPOVZHCZSA-N 418.476 2.517 30 1 HFEF COC(=O)c1c(C)c(OC)cc(O)c1CSC[C@H](/N=C(/C)S)C(=O)OC 13559810 YFKNDFWSXMLBKF-LBPRGKRZSA-N 401.506 2.619 30 1 HFEF Cc1cc(C)nc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@@H]3[C@H]2F)c1 52636771 MGKZSHJISJEAIR-OALUTQOASA-N 401.413 2.996 30 1 HFEF CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)C4CCCC4)CCCCN3[C@H]2CO)cc1 95873204 RUEQMWBYCIOYOY-DSITVLBTSA-N 423.601 2.541 30 1 HFEF CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)/C=C/c2ccccc2OCC)C1 104537944 HRHGMVFRIPQPFJ-ARZGSZHJSA-N 413.518 2.915 30 1 HFEF Cc1[nH]c2ccccc2c1CCN(C)S(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1 299832987 XSHIXQXVIRWOBE-FMIVXFBMSA-N 413.499 2.858 30 1 HFEF CC(=O)O[C@]12CC=C(C)C(=O)C[C@@]13CC[C@H]2[C@@](C)(C=CC=C(C)C(=O)O)OC3=O 2356656422 UBHOILGODYTXTA-UPZYVNNASA-N 402.443 2.897 30 1 HFEF COc1cccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 2356737594 GTINFZXUKJKGCM-QHCPKHFHSA-N 402.454 2.653 30 1 HFEF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@]1(C)CO1)O4 33903076 FDCSARIFDWFXCU-UGTOYMOASA-N 410.422 2.916 30 1 HFEF biogenic,in-vitro CN(C)C(=O)c1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)C3CC3)[C@@H]2CO)cc1 95798446 QALUMFZYZUROOX-VSKRKVRLSA-N 403.482 2.644 30 1 HFEF Cc1c(COc2c(F)cc(F)cc2F)c2c(n1C)C(=O)C(NCCCCN)=CC2=O 100601357 QARIXGBCQVCYQI-UHFFFAOYSA-N 421.419 2.921 30 1 HFEF 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2.569 30 1 HFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(C)=CC(=O)CC(=C)[C@H]2OC(C)=O 2356433828 WGQBPYNEUIRUFV-HAGHYFMRSA-N 402.443 2.759 30 1 HFEF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4cc(C#N)ccc4c3=O)C[C@@H]21 13863029 AROSMOXZDJFPHJ-OXJNMPFZSA-N 416.481 2.644 30 1 HFEF CO/N=C(\C)C=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 26293558 KOWKQIPLNYFXLH-MAKCPWPFSA-N 418.469 2.836 30 1 HFEF CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@]45CC[C@@H](CN4)C5)cc3)ccc2C1=O 218930944 ZGJAUWYMQXFVHS-SAQVGAHLSA-N 414.509 2.632 30 1 HFEF N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1 221886996 RTTMQMYAQIXINM-XHDPSFHLSA-N 423.445 2.977 30 1 HFEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(O)c1CN1CCN(C)CC1)CO2 1772583155 OTQVSTIZCCIKNA-GZTJUZNOSA-N 424.497 2.816 30 1 HFEF C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 2356492131 XPYFTYFJFUHXJX-METBBJEHSA-N 404.459 2.792 30 1 HFEF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(C#N)CC2)CC1 117615946 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2.640 30 1 HFEF C=C(C)[C@H](O)CC1=c2occ(-c3ccc(O)cc3)c(=O)c2=C(O)[C@H]2C=CC(C)(C)O[C@@H]12 169297098 VCKSKVYWAGYOOM-ZDWFVDTJSA-N 422.477 2.520 30 1 HFEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N1CCNCC1 587885047 AJLRQWYQILHILQ-UHFFFAOYSA-N 417.340 2.817 30 1 HFEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1 3936840 WQBLPTWYDVNJDE-FPOVZHCZSA-N 412.486 2.960 30 1 HFEF C=C(C)[C@H](O)CC1=c2occ(-c3ccc(O)cc3)c(=O)c2=C(O)[C@H]2C=CC(C)(C)O[C@H]12 64527941 VCKSKVYWAGYOOM-HFXUHXBXSA-N 422.477 2.520 30 1 HFEF biogenic C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@]1(C)CC[C@@H](O1)[C@@](C)(OC)CCC[C@H](C)[C@H]2OC(C)=O 166237836 BVHJBNGRFJXVQG-FIBKUJADSA-N 424.534 2.930 30 1 HFEF CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccncc1Br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c3ccc(C#N)cc3[C@@]23NC(=N)N(CC(C)(C)F)C3=O)C[C@@H](C)[C@@H]1O 473198725 VLVUTDRUCRXHBN-HRWLFUDRSA-N 412.509 2.838 30 1 HFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(C)nccc3[nH]2)cc1 586957588 CFPICMQADKSKQL-UHFFFAOYSA-N 405.476 2.513 30 1 HFEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1-n1cnnc1 587885402 GSIURYSVDYAJMA-UHFFFAOYSA-N 400.269 2.988 30 1 HFEF CCCCNC(=O)C(=O)NCCCC/C=C\CCCCCCC1=NO[S@](=O)N1 149045616 CWQBJFDDLRDBBZ-IGQDNJPSSA-N 414.572 2.598 30 1 HFEF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 586949327 TWTCYLLSQQITDB-UHFFFAOYSA-N 407.249 2.941 30 1 HFEF CC(=O)O[C@@H]1C[C@H]2[C@@]3(CCC[C@@]2(C)C(=O)O3)CC2=C1C(=O)C(C(C)C)=C(O)C2=O 2356520284 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COC(=O)c1cccc([C@]2(CC#N)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)n1 962730609 OJRZAUSVESVSLG-HNAYVOBHSA-N 403.360 2.671 30 1 HFEF C[C@H](C(=O)C[C@@H]1C2=COC(C=C[C@@H](C)[C@H](C)O)=CC2=C(Cl)C(=O)[C@]1(C)O)[C@@H](C)O 2356418763 VWKWLVNURGSWPO-AFUXYCADSA-N 424.921 2.776 30 1 HFEF O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(/O)c1ccccc1 103915816 MTBPSDHNGXGHOO-SADKCHQCSA-N 424.472 2.970 30 3 HFEF COc1ccc([C@H]2[C@@H](C=O)C(N3CCN(C)CC3)=Nc3nc4ccccc4n32)cc1 5850771 FLLIYCKHQKTESP-NQIIRXRSSA-N 403.486 2.740 30 1 HFEF Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc(O)c3[nH]2)cc1 586958562 JOQLKENSZMYIDS-UHFFFAOYSA-N 406.460 2.516 30 1 HFEF Cc1nn(CCC(=O)O)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879001 FOHVONQIVYWBKY-UHFFFAOYSA-N 408.285 2.992 30 1 HFEF C=C1[C@H]2C(=O)[C@@]3(C)C[C@@]4(CC[C@@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@H]24)[C@]12COC(=O)[C@H]2[C@H]3O 2356660597 IWGWFWNCLYTAHJ-GIDSJXALSA-N 410.510 2.869 30 1 HFEF CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N 40379208 AMXXUGYFUBHRPW-XLAORIBOSA-N 420.916 2.533 30 1 HFEF COC(=O)c1ccc([C@H]2C(C(C)=O)=C(N)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143682948 JBBIPAQIPYORNF-QFIPXVFZSA-N 417.465 2.882 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)[C@@H]3OC3(C)C)[C@@H]12 238738978 KQQLOWWJCBUWHO-OCDUDYKHSA-N 404.459 2.792 30 1 HFEF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC[C@H](C#N)C4)n3)C2)cc1 261108206 HRNDNDCYGYZSJH-YRISNDGFSA-N 420.517 2.681 30 1 HFEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](C(C)C)C(=O)N3[C@@H]1N(C(=O)CC)c1ccccc12 2356548707 BBDIFTVRYQWOJP-YQOCOVSOSA-N 409.530 2.975 30 1 HFEF COCCCNC(=O)c1c(N)n(/N=C\c2cccs2)c2nc3ccccc3nc12 13115790 SCEFRSOJJXXWMU-FMCGGJTJSA-N 408.487 2.877 30 1 HFEF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(=O)C([C@@H](C)C(=O)OC)=C[C@]2(C)[C@@H]1C(=O)OC 40576425 DDHBCBRLTQJJBD-XTCJYCGUSA-N 406.475 2.778 30 1 HFEF CC(=O)c1cc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)ccc1O 169708187 WIPFADWEEPBVGU-HXUWFJFHSA-N 405.472 2.503 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@H](OC(=O)CC(C)C)[C@@H]12 238744662 AKZMBISSIWLBIT-IZOVBCBVSA-N 406.475 2.871 30 1 HFEF COC(=O)/C=C(/COC(C)=O)C[C@H]1[C@H](O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]21 238756555 BTGFPAHDTFCJGS-IGBDMCSSSA-N 404.503 2.988 30 1 HFEF Cc1ccc2c(c1)C(=NNC(=S)N/N=C/c1ccc(Br)cc1)C(=O)N2 1772620694 AIXLMKZRFXGIBX-DJKKODMXSA-N 416.304 2.912 30 1 HFEF CCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1 1857604026 LQZYRLUTMVYEGJ-UHFFFAOYSA-N 412.556 2.779 30 1 HFEF CCO[C@H]1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 72111476 SJUQOBSRKBCWFE-KZFLWGQDSA-N 402.472 2.830 30 1 HFEF N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@@H]2CCC(=O)N2)c1 103239921 KLNILPUJBKLJSM-INIZCTEOSA-N 403.891 2.681 30 1 HFEF CC(=O)c1ccc(Nc2nn([C@H]3CC[C@H](N4CCC4)C[C@@H]3C#N)cc2C(N)=O)cc1 221188319 YTCDZOICYGNCAA-KPFFTGBYSA-N 406.490 2.867 30 1 HFEF C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)[C@](C)(OC(C)=O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 255221365 JMOSIPAKIBSNCR-FHUBSNOOSA-N 404.459 2.983 30 1 HFEF N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc(F)cc2F)C2CCCC2)n1 1857549418 BVFUOBWBJRVLRD-UHFFFAOYSA-N 400.433 2.807 30 1 HFEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NO)[C@]1(O)CC[C@@H]2C1=COC(=O)C1 1857622948 SLLODQQGCJRULY-TYZONEIPSA-N 419.518 2.507 30 1 HFEF C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl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c1ccc(C[C@@H](NC(=O)CN)C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 2356866063 WNVKQPTYEZCTFN-HSZRJFAPSA-N 410.477 2.754 30 1 HFEF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(CO)[C@H](C=O)Cc1ccccc1 26468604 ZRLOUSTVAIBANI-SFTDATJTSA-N 412.486 2.526 30 1 HFEF CC(C)O[C@@H]1C=C([C@H](O)c2cccc([N+](=O)[O-])c2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 28656087 ZHMBPHIRZSZXDU-FGTMMUONSA-N 421.446 2.863 30 1 HFEF O=C(O)c1ccc(Cn2cnc3ccc(C#CCN4CCCCC4)cc3c2=O)cc1 29132869 SDWNOOWGHHPVLB-UHFFFAOYSA-N 401.466 2.980 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 137699929 CIWBNFCTQXHDPI-ZZOYQSKNSA-N 406.475 2.633 30 1 HFEF biogenic C#Cc1cccc(NC[C@@H](O)c2cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c2)c1 1772651013 NXHXIJRYYZJXJK-HXUWFJFHSA-N 411.458 2.934 30 1 HFEF O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)s1 1857599309 XEGCTMBFPUZGGV-UHFFFAOYSA-N 421.478 2.635 30 1 HFEF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)c(OC)c1OC 4049602 QLZKNZBRQVWPAM-MJGOQNOKSA-N 409.442 2.834 30 1 HFEF O=C(NO)N1CCN(C(=S)N/N=C/c2c3ccccc3cc3ccccc23)CC1 53294271 GVALVEURSPSMNX-HYARGMPZSA-N 407.499 2.918 30 1 HFEF N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccncc3)CC2)cc1 66124468 LQLZYCCIMUDTSF-UHFFFAOYSA-N 400.486 2.546 30 1 HFEF CCNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73195937 MZKDGZDOOBZZAM-UHFFFAOYSA-N 407.875 2.810 30 1 HFEF CC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccc(C#N)cc3)cc1)[C@@H](CO)N2C(=O)C1CC1 95668160 NVSYYUSXEYVPFM-PKTZIBPZSA-N 415.493 2.523 30 1 HFEF C/C(=N\OCCO)c1ccc2nnc([C@@H](C)c3c(F)cc4ncccc4c3F)n2n1 142582283 ASKREEJRSDOYKI-MMZGTNPYSA-N 412.400 2.835 30 1 HFEF CCCCC[C@@H]1O[C@H](OC)C2=C(C(O)=C(CC=C(C)C(=O)O)C(=O)C2=O)[C@H]1OC 2356325720 ZGPKVKMFICYNBT-LPLGYCIKSA-N 408.447 2.635 30 1 HFEF CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2O 5528319 LOZYVHYKXUKJDA-ISHORCFRSA-N 404.459 2.773 30 1 HFEF C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@H]3O)O1 59066469 MMPZIMLLXOEISC-XXMUNEJQSA-N 412.438 2.526 30 1 HFEF in-vitro COc1cc(N2CCN(C3=CC(=O)c4ccccc4C3=O)CC2)cc(OC)c1OC 71295854 OHAAAFQQMQLOMF-UHFFFAOYSA-N 408.454 2.798 30 1 HFEF C=C[C@H]1CN2CC[C@]3(O)C(=Nc4cccc(OC)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC 238787214 MALGMJVUNHCIIJ-KPWJTKAOSA-N 412.486 2.569 30 1 HFEF CN(Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586928468 ALTUKAIXVCYQIE-UHFFFAOYSA-N 410.434 2.580 30 1 HFEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)N2CCN(C)CC2)c1 587919766 VRTYCICFCIZNSJ-UHFFFAOYSA-N 404.919 2.685 30 1 HFEF CN=c1[nH]c(-c2c(O)c(C)c(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@@]23C)cs1 1857563331 RIZPMMZMWODDEH-FQEVSTJZSA-N 414.439 2.511 30 1 HFEF COc1ccc(CN2CCN=C(O)[C@@H]2C/C(O)=N/Cc2cc(C)n(C)n2)c(F)c1 82062383 ZAIYKTSTPLXRBP-SFHVURJKSA-N 403.458 2.564 30 3 HFEF C=CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Br)cc(OC)c1OC 34343061 NMAAIHMFWWRBSH-LBPRGKRZSA-N 413.312 2.855 30 1 HFEF COc1ccccc1-c1ccccc1[C@@H]1[C@H](C#N)N(C(=O)C2CCOCC2)[C@H]1CO 95872087 GJJVQTDIKNVZEG-QNWVGRARSA-N 406.482 2.968 30 1 HFEF Nc1ncn(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587885036 UQMQUXVTBIFSKN-UHFFFAOYSA-N 414.296 2.926 30 1 HFEF CC(=O)O[C@H]1C[C@H]2[C@@]3(CCC[C@@]2(C)C(=O)O3)CC2=C1C(=O)C(C(C)C)=C(O)C2=O 2356520285 HHYNJJSTUPNMQU-XBKVZVGVSA-N 402.443 2.730 30 1 HFEF CC(=O)O[C@@H]1[C@H](O[S@@](=O)c2ccc(C)cc2)CCN1OC(=O)Cc1ccccc1 2356647301 HZZVUDHYJOIDLF-DOJXGVHPSA-N 417.483 2.699 30 1 HFEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(OC)cc3OC)[C@H](O)[C@@H]2CO1 2356670913 HEERUVMQLIHKQR-OAOOKAIFSA-N 414.454 2.904 30 1 HFEF CCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccccc4)C[C@@H]23)cc1 95795635 BKURTHOCXPQJCE-FIXSFTCYSA-N 402.494 2.650 30 1 HFEF N#Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95797393 OHJZJZPDRXXAEH-FIXSFTCYSA-N 415.493 2.523 30 1 HFEF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Cl)nc(C#N)c2[nH]1 587263497 AOJWJURKCIOAMC-JKYUHCHBSA-N 417.769 2.833 30 1 HFEF COC1=C(OC)C(=O)[C@@]2(C)[C@H](C1)C[C@H]1OC(=O)C[C@H]3C(C)=C(OC)C(=O)[C@H]2[C@@]13C 653797954 VWDQRPQNOQGEQW-IHROLVOASA-N 404.459 2.547 30 1 HFEF CN1CCN(C2=C(Cl)[C@@]3(c4ccccc4C2=O)c2c(N)ccc4c2CCN3C4)CC1 962952704 IKLKOIYSXOSDSR-XMMPIXPASA-N 420.944 2.778 30 1 HFEF N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5cncnc5)cc4c32)CC1 1772635807 WQITWANQHHYIPD-UHFFFAOYSA-N 415.432 2.701 30 1 HFEF N#Cc1cccc(CN2CCC[C@H]2c2nc(C3=CN[C](N4CCOCC4)C=C3)no2)c1 2356830646 VFTKBRICPZZCGG-FQEVSTJZSA-N 417.493 2.600 30 1 HFEF COc1ccc2nc(NCCNC(=O)c3ccc(OC)c(OC)c3)c(C#N)cc2c1 36638255 OUFAWYIHUQCWKP-UHFFFAOYSA-N 406.442 2.974 30 1 HFEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)C2=C1[C@@H](O)[C@@H]1[C@H]3C=C[C@@H](C3)[C@H]1[C@H]2O 253635770 CJZTTYFCYIMARM-LMUBQJEFSA-N 400.430 2.917 30 1 HFEF CN1C(=O)C(=O)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888782 SETIBVDNIAXAQR-UHFFFAOYSA-N 401.249 2.863 30 1 HFEF CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@+]([O-])(CCC(C)C)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 1857597111 XOHXOHOTEFHITK-JIQKWTGBSA-N 414.502 2.712 30 1 HFEF COc1ccc([C@@H]2[C@@H](C=O)C(N3CCN(C)CC3)=Nc3nc4ccccc4n32)cc1 5850705 FLLIYCKHQKTESP-WIYYLYMNSA-N 403.486 2.740 30 1 HFEF CO/N=C(\N)c1cccc(COc2ccc(/C(N)=N/OC)cc2Br)c1 96910524 FXYZDWVMUASKGB-UHFFFAOYSA-N 407.268 2.562 30 1 HFEF Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C#N)n(C3CCOCC3)c2n1 103243434 QJCVRCBTRSHEGC-UHFFFAOYSA-N 417.517 2.777 30 1 HFEF Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CC[C@@H]4CN(C(=O)CC#N)C[C@H]4C3)n2)cn1 1772612397 SDGSVSQWXAHYKH-MGPQQGTHSA-N 414.901 2.560 30 1 HFEF C=C(C(=O)OCCOC(=O)C(=C)[C@H](O)c1ccc(F)cc1)[C@@H](O)c1ccc(F)cc1 1857620730 UFZLBJQISYZBIU-BGYRXZFFSA-N 418.392 2.931 30 1 HFEF COc1ccc(C[C@@](C)(NC(=O)OCc2ccccc2)C(=O)NCC#N)cc1OC 82065725 OXAGEALASBDYTH-JOCHJYFZSA-N 411.458 2.571 30 1 HFEF CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)C4CCCC4)C[C@@H]23)cc1 95873198 RUEQMWBYCIOYOY-GVAUOCQISA-N 423.601 2.541 30 1 HFEF CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(Br)cnc1F 221637566 CAQAQLAJVPRMGC-UHFFFAOYSA-N 420.128 2.811 30 1 HFEF COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3cccc(F)c3)nn2)cc1 1911572261 RTMOSYVRFWIEFO-UHFFFAOYSA-N 419.434 2.531 30 1 HFEF C[C@@H]1[C@@H](O)CC[C@@]2(C)C3=C(C(=O)C[C@@H]12)[C@H]1CC[C@@H]([C@H](C)CCO)[C@@]1(C)[C@@H](O)C3=O 2356442984 XBVIDNCNJJHZCC-IWELNRBMSA-N 404.547 2.664 30 1 HFEF C=C1[C@@H](O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 140509330 JDESYVAHKZVDPZ-UQKOAQCRSA-N 424.578 2.977 30 1 HFEF Cn1c(=O)c2cc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)cc2c2ccccc21 219292249 WKTMNQATQFDGDF-IZGSKCEXSA-N 418.472 2.522 30 1 HFEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C=CC(=O)c1cccnc12 963138854 IJKGODVQUIOUAD-RNODOKPDSA-N 413.455 2.781 30 1 HFEF CC(=O)OCC1=C[C@H](O)[C@]2([C@H](O)C=C(C)C=CC=C(C)CCC=C(C)C)O[C@@H]2[C@H]1O 2356380652 NDCFIPJZZPUYCA-BAHGYDIPSA-N 418.530 2.905 30 1 HFEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C=CCS)CC[C@H]1C)[C@@H]2OC(C)=O 2356669810 NRUNMIDOAAWGBJ-SRYHYXSQSA-N 408.516 2.871 30 1 HFEF Cc1ccc2nc(N3CCN(Cc4nnnn4C4CCCC4)CC3)c(C#N)cc2c1 19221166 VMGPATWOZOYENE-UHFFFAOYSA-N 402.506 2.839 30 3 HFEF C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccn3)nn2)O1 40412910 VVACBVZHUWYXTD-RPHTVSPISA-N 407.518 2.830 30 1 HFEF CN(C)C(=O)c1cccc(-c2ccccc2[C@@H]2[C@H](C#N)N(C(=O)C3CC3)[C@H]2CO)c1 95668421 LCDYMEUQTYZOBC-FDFHNCONSA-N 403.482 2.644 30 1 HFEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(=CC)COC(C)=O)=C[C@H](O)[C@H]12 2356486333 NWETXFVBSWJDAQ-ZCNNSNEGSA-N 404.459 2.554 30 1 HFEF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)OCC(=O)N1CC#C/C=C\C#CCC1 43059020 SERJTBVQNWOZKO-OLEQZPESSA-N 408.498 2.892 30 1 HFEF CC[C@@H](C)Nc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(C#N)cc2)n1 82217249 ATYCSFJYLYBBJC-OAHLLOKOSA-N 406.490 2.530 30 1 HFEF NCCCNCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1 95566221 SYGWEHYYEKSGRB-UHFFFAOYSA-N 407.514 2.837 30 1 HFEF CC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103186750 FXTCOJRDGCGAAV-NFONABDZSA-N 422.470 2.958 30 1 HFEF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)c2N)C1 586954381 BANRAXSCJFAGCM-UHFFFAOYSA-N 401.879 2.655 30 1 HFEF O=C(COc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1)N[C@H]1CCOC1=O 1857536113 RPKQJNDOTXHCNL-QUZHSLKNSA-N 401.365 2.671 30 1 HFEF 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CC(C)[C@H](C(=O)NO)N(Cc1ccccn1)S(=O)(=O)c1ccc2ccccc2c1 73166399 ZHHIFOMQPDSUIP-HXUWFJFHSA-N 413.499 2.956 30 1 HFEF O=C1C=C[C@@]2(Br)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 100817875 VHBHOHYGTXWUDO-MVJPYGJCSA-N 402.288 2.704 30 1 HFEF COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(N(O)c5ccc(F)cc5)[C@@H](C2)N(C)CC[C@@]314 169335130 KPWNSVJFPRHQHF-CDIGIKMISA-N 422.456 2.867 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356643014 BYHHLYLWBLDLSX-ZRNYENFQSA-N 404.459 2.553 30 1 HFEF C/C(=N\NC(=S)NNC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccn1 13650651 HBOBFWOQJMNASF-WSDLNYQXSA-N 402.593 2.618 30 1 HFEF CCO[C@@H]1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 72111475 SJUQOBSRKBCWFE-KEWOFRHOSA-N 402.472 2.830 30 1 HFEF Cc1ccc2c(c1)C(=NNC(=S)N/N=C/c1ccccc1Br)C(=O)N2 1772598904 NZGRCNKWURZEJJ-DJKKODMXSA-N 416.304 2.912 30 1 HFEF Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C#N)c2)c2c(N)ncnc21 1857764151 YMJRYUQYYSCFGR-UHFFFAOYSA-N 409.453 2.616 30 1 HFEF CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2 14771276 PHHROXLDZHUIGO-SRBMLKMVSA-N 424.490 2.742 30 1 HFEF endogenous,in-man COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H]([C@]1(C)CO1)O4 33903074 FDCSARIFDWFXCU-NVJIOZQYSA-N 410.422 2.916 30 1 HFEF biogenic Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(C(C)(C)CO)nc2c1C#N 58575934 FUOSQNXZNFURSL-SFHVURJKSA-N 418.545 2.987 30 1 HFEF C=CCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205031127 GQYRYCFHJUAKOP-ZDLGFXPLSA-N 416.441 2.716 30 1 HFEF COc1ccc2c3c1O[C@H]1C(=O)C=C[C@]4(N(O)c5ccccc5)[C@@H](C2)N(C)CC[C@]314 253691737 WDAAUERVVKFOCP-DLTYFMDKSA-N 404.466 2.728 30 1 HFEF C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC[C@@]2(C)O[C@H]2C1 2356515529 RSFQNKAMVMQMNG-DEGLRSDFSA-N 410.507 2.985 30 1 HFEF CC(C)C[C@H](C)C[C@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)[C@H](O)CC1=O 2356805185 VFRLDIWVOGUZOS-PMTGJVGFSA-N 423.550 2.961 30 1 HFEF C=CCN1C(=O)S[C@@H](Cc2nc3cccc(I)c3[nH]2)C1=O 587038716 LLRCPJWYVNSNPN-JTQLQIEISA-N 413.240 2.960 30 1 HFEF C=CC[C@H](C#N)C1CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)CC1 1857609520 DNGPBRSQUVIWIZ-MRXNPFEDSA-N 406.490 2.733 30 1 HFEF C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H]2CC[C@@](C)(O2)[C@H](OC(C)=O)CC[C@]2(C)O[C@@H]2C1 2356515530 RSFQNKAMVMQMNG-QPHXXKEYSA-N 410.507 2.985 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)[C@H](C(=O)c3ccco3)[C@H](O)[C@@H]12 2356600387 KABWBZPKOUBJEB-LGOLQKBTSA-N 400.427 2.765 30 1 HFEF COc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)c(OC)c1 222041192 WCXFJRPSAOBIDY-CIAFOILYSA-N 415.519 2.566 30 1 HFEF NNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12 587888364 LOKJZESKCVCSME-UHFFFAOYSA-N 400.269 2.933 30 1 HFEF N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1 43080704 PCUWWJNYQGRHFM-CVEARBPZSA-N 418.419 2.700 30 1 HFEF CCCc1cc(=O)n2[nH]c(=NCc3ccc(Br)cc3F)c(C#N)c2[nH]1 473247238 CAMWPIUNZCCFGO-UHFFFAOYSA-N 404.243 2.782 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(CC2CCNCC2)c1 587885965 XXJHVYBARKOUQV-UHFFFAOYSA-N 405.329 2.900 30 1 HFEF Nc1nc(O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886559 LJHUZTHMFBLWME-UHFFFAOYSA-N 401.253 2.935 30 1 HFEF CC(=O)[C@@H]1C[C@H](O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)[C@@H](O)CC[C@@]3(C)C4=CC(=O)[C@]12C 2356872514 YZRRQQNUNMTEDB-UNSZQJGWSA-N 402.531 2.823 30 1 HFEF COC(=O)c1ccnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc12 587089125 JZGXHCPYTOEYQO-UHFFFAOYSA-N 421.200 2.827 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356414239 RYYVNFQWQPRRNM-VAMGGRTRSA-N 404.459 2.554 30 1 HFEF COc1ccc(S(=O)(=O)[C@](CC=C(C)C)(Cc2cccnc2)C(=O)NO)cc1 3820507 QDJTVBZWIYKRMZ-HXUWFJFHSA-N 404.488 2.707 30 1 HFEF N#CN/C(=N\CCCCCCN)NCCCOc1cccc(CN2CCCCC2)c1 40567364 ZSZGFVHIFRILAB-UHFFFAOYSA-N 414.598 2.977 30 1 HFEF CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1 84712715 DDSXGXPBOKBKAJ-UHFFFAOYSA-N 411.429 2.980 30 1 HFEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cncc([N+](=O)[O-])c2[nH]1 587089237 MPKSYDSJOJMENF-UHFFFAOYSA-N 408.161 2.948 30 1 HFEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587230395 UNLBSZUQPUYSHA-UHFFFAOYSA-N 404.455 2.756 30 1 HFEF Cc1cnn(Cc2nc3cnc4ccc(C#N)cc4c3n2[C@@H]2CN(C)CC2(F)F)n1 1857534809 SXIUZTAWZDYLBB-QGZVFWFLSA-N 408.416 2.526 30 1 HFEF COC(=O)[C@@]12O[C@@]1(CC=C(C)CCc1cc[nH]c(=N)c1)C(=O)c1ccccc1C2=O 2356294308 STYAUVWSJJMHDS-XZOQPEGZSA-N 406.438 2.523 30 1 HFEF CCc1ncnc(-c2ccc(C(=O)N(C)OC)c(OC)c2)c1C#Cc1ccc(N)nc1 148592077 QEDDIGVYSUVNGU-UHFFFAOYSA-N 417.469 2.725 30 1 HFEF COc1ccc(/C=N/OC[C@H](O)CN2C[C@H](C)O[C@H](C)C2)cc1OC1CCCC1 169300404 QBFMCJASXXCKML-QJCGALALSA-N 406.523 2.837 30 1 HFEF CO[C@H]1C[C@@]2(Cc3ccc(-c4cccc(C#N)c4)cc3[C@]23N=C(N)N(C)O3)C[C@H]1OC 261181923 WGLDRGVBLRCVPG-CBJLPSGESA-N 418.497 2.936 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)C(=CC)CO)[C@H]12 2356569603 OEDXUXSUBLVBSY-WCIQWLHISA-N 404.459 2.553 30 1 HFEF CCCCCCCCCCCCCCCC(=O)OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O 2356682962 BRXWALIBYWWUCK-PDGJWGCVSA-N 418.571 2.812 30 1 HFEF COc1ccccc1CCN/C(N)=N/c1nc(-c2cccc(CNC(C)=O)n2)cs1 13558602 OZSKBHLDNMFOHF-UHFFFAOYSA-N 424.530 2.628 30 1 HFEF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(F)cc(F)c1)C1=C(N2)c2ccccc2C1=O 43019371 RRFIZTTWDZIDTB-HNNXBMFYSA-N 407.376 2.527 30 1 HFEF C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 255269676 TVKPTWJPKVSGJB-IUZACKBSSA-N 416.514 2.536 30 1 HFEF COc1ccc(Cl)cc1C#Cc1ccc(CNC[C@@H](O)CO)cc1Br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in-vitro CC(=O)NC[C@H]1CN(c2ccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1 28709364 JQQPMBLFBURMTM-RRPUDGLYSA-N 409.398 2.952 30 1 HFEF N#CCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101035706 BWIZWJHGEIDQDD-UHFFFAOYSA-N 408.439 2.572 30 1 HFEF O=C(NO)c1ccc2c(c1)C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)CC2 113843104 PBROUESOYTZKII-OAHLLOKOSA-N 414.405 2.660 30 1 HFEF Cc1ccc(C(=O)/C=C\c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 587965458 MKCMPEWLXJFUKP-HJWRWDBZSA-N 411.483 2.788 30 1 HFEF CC1=C[C@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356453652 GCDAPAPRTQHAPD-HBMCJLEFSA-N 417.575 2.968 30 1 HFEF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](C#N)c1ccncc1 169721450 BCGLWSRINYFRLE-FSSWDIPSSA-N 420.513 2.536 30 1 HFEF N#C[C@H](Cc1ccc2c(c1)[nH]c(=O)c1cc(F)ccc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219310101 JLJLCOHXNJETDX-QRHKASNESA-N 404.445 2.512 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1CO)OCCO2 587885993 HYTLAFZPRFFWHR-UHFFFAOYSA-N 406.265 2.967 30 1 HFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(C)=C[C@@H](O)CC(=C)[C@H]2OC(C)=O 2356523075 FRXWFTRKIXXWIH-LCWAXJCOSA-N 404.459 2.551 30 1 HFEF CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2)CC1 66080520 NFBCHLCKASCWGQ-UHFFFAOYSA-N 400.486 2.749 30 1 HFEF C[C@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12 101445112 IDBFQWPIXHNQQC-DLTLXFJOSA-N 422.222 2.610 30 1 HFEF C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@H]1C(=O)CO 118916844 YMTMADLUXIRMGX-VRMOTFMLSA-N 410.913 2.998 30 1 HFEF N#C[C@@H](Cc1cc2c(=O)[nH]c3ccccc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219323730 JXZFVUAWOOAFIK-LJHQDBHUSA-N 404.445 2.512 30 1 HFEF COC(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)o1 261091645 DOSFIFURJGVDGZ-QOIOWGMHSA-N 411.433 2.564 30 1 HFEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](OC(C)=O)CC[C@](C)(O)C=CC[C@]2(C)O[C@H]2C1 2356495163 HYGQABJPKDJZNQ-NJZIGWLISA-N 424.534 2.833 30 1 HFEF CCC1=C/C(=C2\NNC(CCC(=O)O)=C2c2nc3ccccc3n2C)C(=O)C=C1O 103992902 FKAQPSMSJUQTMU-FYJGNVAPSA-N 406.442 2.872 30 3 HFEF COc1ccc([C@H]2CC(=NN3C(=O)CNC3=S)C[C@H](c3ccc(OC)cc3)N2)cc1 45356228 RBMZHBHEUZFXOV-WOJBJXKFSA-N 424.526 2.942 30 1 HFEF CN1CCN(c2c(C#N)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)CC1 95601517 VYYBAUAIDUBNJT-UHFFFAOYSA-N 406.511 2.929 30 1 HFEF CCCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1 95663780 AVHMIGABOPQXAA-WPFOTENUSA-N 420.484 2.789 30 1 HFEF COc1cc(C(=O)Oc2cccc3c2C(=O)C=C(N2CC2)C3=O)cc(OC)c1OC 29396039 UCWSEDGDKRICAC-UHFFFAOYSA-N 409.394 2.510 30 1 HFEF CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)c1 96921174 VLLRSVPWIQGELR-UHFFFAOYSA-N 401.444 2.539 30 1 HFEF N#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)CC3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 221947908 LWLDEWHHNMHBHU-XARGGIHNSA-N 414.509 2.930 30 1 HFEF CC=CC=CC(O)=C1C(=O)C(C)=C(O)[C@]2(C)O[C@@]3(O)[C@@](C)(C(=O)C=C(C)[C@@]3(C)O)[C@H]12 2356456038 PKQREEHLUHFKNJ-CFNVJGFXSA-N 416.470 2.726 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@@H]12 2356515442 PFXCWAMTIBDTQF-QYZOEREBSA-N 418.442 2.647 30 1 HFEF C=C(CO)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)c(=O)oc2cc(OC)c(OC)cc24)O1 13358341 AUZWGFOKUHKSQZ-HNNXBMFYSA-N 422.389 2.922 30 1 HFEF biogenic O=C(CCCCC[C@H](NC(=O)c1cccs1)C(=O)NCc1ccccc1)NO 38346462 QNVCTIBLGRZIPL-INIZCTEOSA-N 403.504 2.619 30 1 HFEF C=CCc1cc(C)ccc1OCC(=O)NCCCNC(=O)C1=CC(C)(C)NC1(C)C 40466891 YCVHNJLNGLKACX-UHFFFAOYSA-N 413.562 2.812 30 1 HFEF O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2/C1=N\O 101658869 INAFZNWRXIUZKP-AKVXPEQISA-N 413.319 2.853 30 1 HFEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCN(C)CC3)c(O)c1)O2 1772612682 BQJUWCUFUNRLRW-JJFYIABZSA-N 410.470 2.773 30 1 HFEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(OC)cc3OC)[C@H](O)[C@H]2CO1 2356670912 HEERUVMQLIHKQR-LXBDKUERSA-N 414.454 2.904 30 1 HFEF CC=CC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2 2356710811 VNQRSFQBEKLVHZ-GCJKJVERSA-N 400.427 2.745 30 1 HFEF COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CO1 8860689 RISIZJYCFHEFIJ-HXUWFJFHSA-N 402.424 2.883 30 3 HFEF O=S(=O)(c1ccc(NC(=S)N/N=C\c2ccccn2)cc1)N1CCCCC1 8575278 VRKITJHLGBFEGG-ZHZULCJRSA-N 403.533 2.577 30 1 HFEF CCNC(=S)N1CCN(CC/N=C/C2=C(O)C[C@H](c3cccs3)CC2=O)CC1 13879145 FWAATPGLNBBZRO-HBBMIWKISA-N 420.604 2.590 30 1 HFEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@](C)(OC(=O)CCC)CC[C@H](O)[C@@](C)(O)[C@H]1O 15160233 PQYFROFSCDOVOT-ZOSIEMFOSA-N 424.578 2.977 30 1 HFEF biogenic C=C[C@@H]1[C@H](C)OC=C(C(=O)O[C@@H]2C[C@@H]3C(C(=O)OC)=CO[C@H](C)[C@@H]3[C@H]2C)[C@@H]1CCO 2356708246 HQISYZXIQKIVLQ-SRWRSBPQSA-N 420.502 2.749 30 1 HFEF CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(Cl)cc(OC)c1 115444183 WOQTVZMJAQRROJ-UHFFFAOYSA-N 404.878 2.711 30 1 HFEF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@H](CC#N)C2)CC1 117618189 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N#Cc1cc(Cl)cc(Oc2ccc(C#N)cc2OCCn2ccc(=O)[nH]c2=O)c1 73156494 BFNYHTRWTMQKNK-UHFFFAOYSA-N 408.801 2.805 30 1 HFEF CC(C)(C)C(=O)OCOP(=O)(CCCC(=O)NO)OCOC(=O)C(C)(C)C 84604608 PTXRKBIASPKDJB-UHFFFAOYSA-N 411.388 2.592 30 1 HFEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@@H](N)CO 587882607 HPYWLNCARPDHDY-SFHVURJKSA-N 407.297 2.705 30 1 HFEF NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccc3)c2)cc1C(N)=O 28525160 UDGXCBYGXLLZNH-UHFFFAOYSA-N 404.451 2.990 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)[C@H](OC(C)=O)C[C@H](C)[C@H](OC(=O)/C(C)=C\C)C[C@@H]12 238789677 HYXWBDOQECVHRI-AYCPBJNRSA-N 406.475 2.631 30 1 HFEF CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2C#N)cc1Cl 1857566995 UPXPCCBYWYCTMT-UHFFFAOYSA-N 407.879 2.998 30 1 HFEF C=C1C(=O)C[C@H]2OC(=O)C(=C(O)[C@@H]2CC)CC[C@@]2(C)C[C@H](C)[C@@H](O2)[C@@H](O)[C@@H]1OC 2356714646 DSYNVIWHKLRCQJ-PKUIMMGDSA-N 408.491 2.619 30 1 HFEF O=C1c2ccccc2C(=O)N1CCC#Cc1ccc2cc(CCCO)oc(=O)c2c1 61949487 GYTIASZIQOZBEI-UHFFFAOYSA-N 401.418 2.756 30 3 HFEF COc1cc(/C=C/C(=O)c2c(O)cc3c(c2OC)OCO3)c(O)c(OC)c1OC 14616554 GHJIQGPMSLGWQW-AATRIKPKSA-N 404.371 2.757 30 1 HFEF COc1c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c(O)c1C(C)=O 154387145 WHAXMKSMPRMSEQ-UHFFFAOYSA-N 404.415 2.982 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)CC[C@H](OC)C(C)(C)C(=O)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 169362483 FSGSTNMDGDOHSG-NKGJNVRFSA-N 406.475 2.524 30 1 HFEF C/C(O)=N\[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@]3(O)[C@]12C)C(C)C 82123178 DFGYGTWTXGTQIC-HSDNQCAASA-N 407.507 2.960 30 1 HFEF N#C[C@@H](Cc1cc2c(=O)[nH]c3cc(F)ccc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219323864 DTAUFOVRLHTZMV-KZFRLUCNSA-N 422.435 2.651 30 1 HFEF O=C1C=C[C@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c2c(O)ccc(O)c21 962657549 CEDBAFIDTZAFGW-ZEQRLZLVSA-N 416.433 2.741 30 1 HFEF COC(=O)C1=C[C@@]23CCCN4CC[C@]5(c6cccc(OC)c6N(OC(C)=O)[C@@]15CC2)[C@@H]43 2356744225 NASMNRXRONTGEJ-KIHHCIJBSA-N 424.497 2.731 30 1 HFEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc([N+](=O)[O-])cc1 28827273 CVOKRHSRVWWAME-UHFFFAOYSA-N 419.445 2.897 30 1 HFEF O=C1C[C@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1 40785969 AVWOMTCPVFUVKL-ZDUSSCGKSA-N 424.272 2.687 30 1 HFEF N=C(Nc1ccc(-c2csc(N=C(N)N)n2)cc1)N1CCC[C@H]1CN1CCCC1 45190805 OIEFZYOUFYTNQA-INIZCTEOSA-N 412.567 2.622 30 1 HFEF N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2F)c1=O 66112504 AFMRZNFQSKJEFO-GOSISDBHSA-N 403.461 2.897 30 1 HFEF N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@H]34)cc2)cc1 95797392 OHJZJZPDRXXAEH-AKFKNWHVSA-N 415.493 2.523 30 1 HFEF CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)NC4CCCCC4)C[C@H]23)cc1 95869264 LYGQONVPQRSKQE-AKFKNWHVSA-N 423.557 2.707 30 1 HFEF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)c1 95898186 NDTMOTIIGWPVNE-VSKRKVRLSA-N 403.482 2.644 30 1 HFEF N#C[C@H](Cc1cc2c(=O)[nH]c3cc(F)ccc3c2cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219292443 DTAUFOVRLHTZMV-SGVRJHEMSA-N 422.435 2.651 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@H](OC(=O)[C@H](C)CC)[C@H]12 2356626198 OMUSVNQSNRWZNN-QNQBUJFYSA-N 406.475 2.631 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(C)C=C[C@@](C)(C[C@H](OC(=O)CC=CCOC(C)=O)[C@@H]12)O3 2356658094 FRRSXBTXADJMNV-MCMMJTLISA-N 416.470 2.959 30 1 HFEF Cc1cc(-c2cc(Cl)cc(Cl)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N 13763071 DJBPHIRQLPNCIK-UHFFFAOYSA-N 400.287 2.786 30 1 HFEF COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N(C(=O)c4ccccn4)[C@H]3C#N)cc2)c1 95898233 RQNIZPLHIPGYGU-GVAUOCQISA-N 423.472 2.983 30 1 HFEF COc1ccnc2c(F)cc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc12 1772609593 VJDLSQUZAIIZIO-BZNIZROVSA-N 410.409 2.523 30 1 HFEF CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1nc(C)cs1 1857614831 FVOCWJYOHJAZQF-AWEZNQCLSA-N 422.518 2.513 30 1 HFEF C[C@@H]1C(=O)C(C=CC[C@@H](C)[C@@H](O)[C@H](C)O)=C2C(=O)N[C@H](Cc3ccccc3)[C@@H]2[C@H]1C 2356840578 MSJOAEFNYQKJQS-VJRKOQBVSA-N 411.542 2.819 30 1 HFEF CC/C=C\C/C=C\CC/C=C(/C#CC#CCCC(=O)OC[C@H](O)CO)OC(C)=O 14494683 WCLDOFZIDWTNDW-FLDGHVIFSA-N 402.487 2.810 30 1 HFEF O=C(/C=C/c1ccccc1)N[C@H](CC(=O)Nc1cccc2ccccc12)C(=O)NO 45354040 GQHRMMOCCGLLAS-FBRRREGBSA-N 403.438 2.872 30 1 HFEF N#CCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 84709576 HTXJBXCTEVMBLA-CYBMUJFWSA-N 411.833 2.831 30 1 HFEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)Nc1ccc(O)cn1 1772601899 IXKTUGRQUSWDQK-UHFFFAOYSA-N 414.429 2.860 30 1 HFEF CSc1ccc(/C=N/Nc2ncc3c(n2)n(C2CCCC2)c(=O)c(=O)n3C)cc1 1911571884 CQEQBJASBYHGPF-SSDVNMTOSA-N 410.503 2.773 30 1 HFEF CC(C)C(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3C=C4C(=O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]21)OC4=O 2356470973 MZJTYQKDPUVKJE-MTRQVNMQSA-N 402.487 2.594 30 1 HFEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C=CCS)[C@@H]1[C@H]2OC(C)=O 2356669811 NRUNMIDOAAWGBJ-ZZZHHHNCSA-N 408.516 2.871 30 1 HFEF CCc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1ccccc1 28970106 XRBRLEUPIULYDY-UHFFFAOYSA-N 400.500 2.840 30 1 HFEF CC(C)NC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1 222102609 PUGRIEYETYQNPI-UHFFFAOYSA-N 409.494 2.548 30 1 HFEF COC[C@@H]1C(=O)O[C@@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@]3(COC(C)=O)O[C@H]3C[C@H]21 238751386 ZKLOXSVMXLNWGU-OQOAUONKSA-N 422.518 2.709 30 1 HFEF CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2c(C#N)cccc21 1857570137 WKUGOJILDCMEAF-UHFFFAOYSA-N 420.494 2.531 30 1 HFEF N#Cc1ccc2c(c1)c(=NC(=O)c1cccnn1)[nH]n2Cc1ccc(C(F)(F)F)nc1 1857608829 PMOMZLFIEVASPC-UHFFFAOYSA-N 423.358 2.834 30 1 HFEF C=C1C[C@@]23C[C@H]4[C@@H]5[C@]67CCC(=O)[C@@]5(C)CN4[C@H]6[C@H]2[C@H](OC(=O)[C@H](C)CC)[C@H]1[C@H](O)[C@H]37 2356783530 LQWKDKOZXSGMGH-ZEUPVHPISA-N 411.542 2.569 30 1 HFEF CC1(C)CC(=O)C(/C=N/CCN2CCN(CC(=O)Nc3ccccc3)CC2)=C(O)C1 22788240 UREKUASGWDBKQW-LFVJCYFKSA-N 412.534 2.515 30 1 HFEF C[C@@H]1CCC[C@@H]2O[C@H]2/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 82156359 CZLKSWQTORVBNM-VFDZIYPSSA-N 418.530 2.903 30 1 HFEF COC(=O)[C@@H](N)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882520 DTEXAEPOABRBEA-IBGZPJMESA-N 419.308 2.747 30 1 HFEF CC[C@]1(OC)CC[C@]2(CO1)[C@@H]1CCC3=C4[C@H](CC3=O)[C@H](C(=O)OC)C[C@@]42CN(C)C1 84654440 YZTJRNSTYVZUFL-MIDOXGQDSA-N 417.546 2.956 30 1 HFEF COc1ccc(/C=N/n2cnc3c(cnn3Cc3ccccc3)c2=O)c(OC)c1OC 96913368 SCTBJYJUXJPDLB-BHGWPJFGSA-N 419.441 2.549 30 1 HFEF COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccn(CC#N)c(=O)c2)nc1 209428207 YVIUBQYHKFXOAB-AEFFLSMTSA-N 403.442 2.723 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c([N+](=O)[O-])cn1 587889818 YOCVNNAQLUDCJL-UHFFFAOYSA-N 408.197 2.705 30 1 HFEF COc1ccc(Cl)cc1C#Cc1c(Br)cc(C(=O)NCCN)n1C 587911710 OAGPHPZJMIBAHB-UHFFFAOYSA-N 410.699 2.538 30 1 HFEF C=C1C(=O)C[C@H]2OC(=O)C(=C(O)[C@@H]2CC)CC[C@@]2(C)C[C@H](C)[C@@H](O2)[C@H](O)[C@@H]1OC 2356714647 DSYNVIWHKLRCQJ-YZOJQPOCSA-N 408.491 2.619 30 1 HFEF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@]31CC[C@](O)(C(C)C)OC1 2356396499 MRZAQYFSIICQSB-PAODPEQXSA-N 417.546 2.548 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12 2356512267 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N#C[C@H](Cc1ccc2c(c1)c(=O)[nH]c1c(F)c(F)ccc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219321434 LEQYVTSCFCOAQM-PSUSHLJKSA-N 422.435 2.651 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(-c2nn[nH]n2)c1 587882957 PIFNIHVTZIMKFT-UHFFFAOYSA-N 402.241 2.590 30 1 HFEF CNS(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897099 RNQGCRWZKKLVOC-UHFFFAOYSA-N 411.310 2.612 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(CO)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 2356426244 RIXONVTVUDLKIW-SFSAILNRSA-N 406.475 2.633 30 1 HFEF CC(C)[C@H](C(=O)NO)N(Cc1ccncc1)S(=O)(=O)c1ccc2ccccc2c1 73160456 ICSWIBNMQZLUKX-HXUWFJFHSA-N 413.499 2.956 30 1 HFEF CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCCC3)nc21 1857566169 GIILTUZZDFHQBA-CMDGGOBGSA-N 407.478 2.577 30 1 HFEF CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](OC(=O)c1c(C)cc(O)cc1OC)C2 2356323932 FVBTYKMKTPOXOF-PGRDOPGGSA-N 402.443 2.969 30 1 HFEF C[C@@H](C=O)CCCCCCCCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356382419 ABONAUXJSWBDJS-IEBWSBKVSA-N 418.562 2.843 30 1 HFEF O=C1C=C(C(F)(F)F)[C@@H]2C=C(N(CC(F)(F)F)C(=O)C(F)(F)F)C=C[C@H]2N1 34799923 XKWWUMYJZWQAPZ-IONNQARKSA-N 408.220 2.997 30 1 HFEF C#C[C@H](Cc1cccc(F)c1)n1cnc2cc3c(cc2c1=O)O[C@@H]1CCCN1C3=O 72128570 ZBAQKVMVPLDESP-IIBYNOLFSA-N 403.413 2.907 30 1 HFEF C/C(=N\OCCO)c1ccc2nnc([C@H](C)c3c(F)cc4ncccc4c3F)n2n1 142581833 ASKREEJRSDOYKI-CXCCKGFOSA-N 412.400 2.835 30 1 HFEF CC1=CC(=O)C[C@@H]2[C@]1(C)C[C@H](O)[C@H](C)[C@@]2(C)CC/C(C)=C/C(=O)OC[C@H](O)CO 205527419 AKTQNJBAMDEZGX-MOLKSIIVSA-N 408.535 2.558 30 1 HFEF CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(C#N)cc3)CC2)c1 1911585268 YMZWDDKMJWRTEW-UHFFFAOYSA-N 402.546 2.750 30 1 HFEF CC1(C)[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31[C@H](CCCCO)[C@H](CO)C2 2356372142 ZAUMEUDVFZVNHI-JAOIYPECSA-N 405.583 2.733 30 1 HFEF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 2356813347 CFZJPWNHCFBZGK-BLKABHOGSA-N 411.550 2.501 30 1 HFEF N#Cc1cccc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)c1 1857534507 QLXDRNUPQXYGBZ-SFHVURJKSA-N 405.380 2.757 30 1 HFEF C[C@H]1NC(=O)c2cc(-c3cccc4c3NC(=NC(C)(C)C)N(C)S4(=O)=O)[nH]c21 1857595122 UIPGRKAAMDJZHQ-SNVBAGLBSA-N 401.492 2.687 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12 169290458 OEDXUXSUBLVBSY-POSWGTOLSA-N 404.459 2.553 30 1 HFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCN(C)CC3)c2)cc1 169706299 JFPIMAWNAIZJHI-IBGZPJMESA-N 403.526 2.541 30 1 HFEF C[C@@](O)(C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(N)=O)nc1-2)c1ccccn1 215765996 URJQWCZUJZOMOM-CKBDLISKSA-N 402.429 2.874 30 1 HFEF CCc1ccc(N2C(=O)[C@@]3(CSC4=C3C(=O)c3ncccc3C4=O)N=C2O)cc1 40423850 PFNRWTLIQMEHPQ-NRFANRHFSA-N 405.435 2.724 30 1 HFEF COc1cc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587878371 ZVOSJHWYPSKPLK-UHFFFAOYSA-N 407.253 2.993 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CCOCC2)n1 587890177 TZCYDYYQFPXWGF-UHFFFAOYSA-N 404.297 2.935 30 1 HFEF CC=C(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)[C@@H]3C(=C(C)C)C[C@@H](OC(C)=O)[C@H]12 2356568240 ILIBUOYKGUCWNA-OUCVULTDSA-N 416.470 2.839 30 1 HFEF COc1ccc([C@@H](C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 13735668 YYFKNFYWBTWCBB-ZNOIYHFQSA-N 403.500 2.862 30 1 HFEF COc1cc2c(cc1OCCN1CCOCC1)Cc1c(-c3ccc(C#N)nc3)n[nH]c1-2 28951604 IGWRPFAINFFZMM-UHFFFAOYSA-N 417.469 2.634 30 1 HFEF CCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)C12CN(C(C)=O)C2 95794162 LXAYAPGMEYNWLY-GGAORHGYSA-N 403.482 2.523 30 1 HFEF COC(=O)[C@H](N)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884830 QMFXJESHVDIMTA-LJQANCHMSA-N 419.308 2.747 30 1 HFEF COc1ncc2c(=O)cc[nH]c2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889041 QSOAHWIWDRGGGS-UHFFFAOYSA-N 416.264 2.949 30 1 HFEF COc1ccc(/C=N/c2nc(NC3CC3)c3ncn([C@H]4C=C[C@H](CO)C4)c3n2)c(O)c1 40762593 QFZPDZKVRTUTOK-PTFVLFIESA-N 420.473 2.975 30 1 HFEF CCOC(=O)Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587880925 CKCPJKOVIRURTK-UHFFFAOYSA-N 408.285 2.772 30 1 HFEF C=C[C@](C)(CCC=C(C)CC(=O)C=C(C)C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O 2356413174 QDTLKMXDFKLFMH-BIRZXAFVSA-N 410.507 2.609 30 1 HFEF C=CC[C@@]12C=C(OC)[C@H](O)[C@@](OC)(C1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 2356491551 LHZRRYALKGUVBW-CHIADWNBSA-N 402.443 2.579 30 1 HFEF CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1 5037505 LOZYVHYKXUKJDA-UYUQIPAXSA-N 404.459 2.773 30 1 HFEF CCOC(=O)[C@H]1C(=O)C=C(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C[C@@H]1C 40939819 JVQUGHSSGLPFIN-ORAYPTAESA-N 405.426 2.528 30 1 HFEF COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1 95601685 RQNIZPLHIPGYGU-CCDWMCETSA-N 423.472 2.983 30 1 HFEF COc1ccc(C(=O)c2cc(-c3nc(OC)nc(OC)n3)c3cc(C#N)ccn23)cc1 473115409 SMATZYFULCLZLV-UHFFFAOYSA-N 415.409 2.920 30 1 HFEF CC=C[C@@H]1C(C)=C[C@@H]2C[C@](C)(O)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H]([C@@H](C)O)C1=O 2356445058 SNXAKSRHGXBEES-AURSUYKCSA-N 403.519 2.573 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@@H]12 2356560797 GNIAWQVTXAZHNK-XUVXKRRUSA-N 404.459 2.554 30 1 HFEF NC(N)=Nc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 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CC(C)C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCC#N 82061511 FNSNGIAWPLEZPT-ZDUSSCGKSA-N 401.448 2.503 30 1 HFEF O[C@H](CO/N=C/c1ccc(OC(F)F)c(OC2CCCC2)c1)CN1CCOCC1 473134350 HOXHVATUHQBKTK-PDYUXYPTSA-N 414.449 2.653 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(C(=O)O)ccc1[N+](=O)[O-] 587889916 FRJKVOVDGXCBHT-UHFFFAOYSA-N 408.197 2.705 30 1 HFEF C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356414240 RYYVNFQWQPRRNM-XUVXKRRUSA-N 404.459 2.554 30 1 HFEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H](O)C(C)=C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 2356626197 OMUSVNQSNRWZNN-PYOZGWQMSA-N 406.475 2.631 30 1 HFEF C[C@H](CNC(=O)c1ccccc1O)/N=C/c1cc(I)ccc1O 49067704 TVERYEMBOPLRPG-VURRPDKYSA-N 424.238 2.940 30 1 HFEF Cn1cnc(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)coc3c2)c1 142636448 IOHBYWNAYAYTJD-UHFFFAOYSA-N 419.462 2.965 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@H](OC(=O)[C@H](C)CC)[C@H]12 238775522 UFMWNKSTHHWNTD-FQVIVDKPSA-N 406.475 2.871 30 1 HFEF 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414.509 2.678 30 1 HFEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(I)cc3[nH]2)C1=O 587039157 QLIBLUQBJIOXJS-NSHDSACASA-N 413.240 2.960 30 1 HFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NCCNC2=O 587884228 GBRFKKXDILEEJD-UHFFFAOYSA-N 402.281 2.859 30 1 HFEF COc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccccc3)SC(=O)NC2=O)cc1 26027133 JQYXGXKAJOMIOR-IBGZPJMESA-N 401.465 2.590 30 1 HFEF COc1cc(OC)c(N/N=C2/CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1Cl 100762509 YJRRNNUOTWWXNS-DKIWAFKASA-N 406.826 2.783 30 1 HFEF CC(=CC(=O)OC(CO)CO)CC[C@]1(C)[C@H](C)C(=O)C[C@]2(C)C(C)=CC(=O)C[C@H]21 2356401818 PECFRAIUROEFFV-VAOHTUKJSA-N 406.519 2.766 30 1 HFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@](C)(O)C=CCC(=C)[C@H]2OC(C)=O 2356680526 LFKBLIWHUDKXNZ-QUXXCFOZSA-N 404.459 2.551 30 1 HFEF C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccncc3)ccc2O1 104007312 OOKWGUNCEHWPRI-CBDCMFOISA-N 421.497 2.778 30 3 HFEF CS(=O)(=O)Nc1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 82158426 MLCYWTZZAGWMNW-QFIPXVFZSA-N 412.511 2.659 30 1 HFEF 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2.979 30 1 HFEF O=CCN1C(=O)[C@@H](NC(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 73129569 KDCMUQONCMAXHF-DEOSSOPVSA-N 411.461 2.755 30 1 HFEF CN1c2ccc(C#Cc3cccnc3)cc2[C@H]2[C@H](CCN2C(=O)c2cccnc2)[C@H]1CO 95877794 GEPNQMKNQNXYJP-NQHRYMMQSA-N 424.504 2.891 30 1 HFEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12 238743348 NFWWXOKMAAKPNX-GSHUTOTFSA-N 404.459 2.551 30 1 HFEF C#CCN1C(=O)[C@@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962692287 DTEGVBDKYQWLOR-OXJNMPFZSA-N 418.346 2.667 30 1 HFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(C)=C[C@@H](O)CC(=C)[C@H]2OC(C)=O 2356523072 FRXWFTRKIXXWIH-CXQPBAHBSA-N 404.459 2.551 30 1 HFEF COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)c(OC)c1 78739278 KLYNGVRDHRMQLW-UHFFFAOYSA-N 403.456 2.597 30 1 HFEF CCCc1[nH]nc2c1[C@@H](c1ccc(OC(=O)N3CCOCC3)cc1)[C@@H](C#N)C(=N)O2 169691013 BRBHAVMNONOOMF-WBVHZDCISA-N 409.446 2.835 30 1 HFEF C[C@@](O)(C#Cc1cc2c(cc1F)OCCc1sc(C(N)=O)nc1-2)c1ccccn1 215739368 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405.281 2.878 30 1 HFEF CC(=O)N1C(=O)N(CC(=O)c2ccc(F)cc2F)C(=O)[C@]1(C)c1ccc(C#N)cc1 1857583848 FLOIDEXMKBGEKR-NRFANRHFSA-N 411.364 2.745 30 1 HFEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3O)[C@@H](O)[C@@H]3O[C@]312 2356624612 ZICSBMYHKFUMNI-JVHHBPENSA-N 416.514 2.935 30 1 HFEF CCCCCCCC(=O)OC[C@H](NC(=O)c1ccc[nH]c1=O)C(=O)OCCCC 53295718 UHHNODQLVMCMFA-KRWDZBQOSA-N 408.495 2.720 30 1 HFEF C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(OC)cc(O)c(O)c3C)C(=O)C2=CO1 139211617 FZBGUENQZXUQSN-BDNZGDGKSA-N 412.394 2.783 30 1 HFEF C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](C(=O)c3ccco3)[C@@H](O)[C@@H]12 238759285 KABWBZPKOUBJEB-CZZIKVHXSA-N 400.427 2.765 30 1 HFEF C=C1NC(=O)n2nc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2N1 587888061 BTJIIWDWNNZABT-UHFFFAOYSA-N 404.257 2.663 30 1 HFEF Cc1cc(C)c(/C=N/Nc2ncc3c(n2)n(C2CCCC2)c(=O)c(=O)n3C)c(C)c1 1911585827 UDCZRKCQYZEJQW-BHGWPJFGSA-N 406.490 2.977 30 1 HFEF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 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