smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc2c(c1)[C@@H](CCN1CCOCC1)[C@@H](C)N2C(=O)c1cccc(Cl)c1Cl 1857797465 RBNMBONHKHXEKE-WBVHZDCISA-N 449.378 4.857 0 30 IJAC Cc1cc(Br)c(NC(=S)NC(=O)c2ccccc2)c(Br)c1 1045959 DOWZDJXGKXZTIZ-UHFFFAOYSA-N 428.149 4.647 0 30 IJAC C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C 33495750 YMUSGWGTHSRGHT-WVTZLOSNSA-N 438.564 4.719 0 30 IJAC biogenic,in-vitro C[C@@H](c1ccccc1)n1c(SCc2nc(-c3ccc(C(C)(C)C)cc3)no2)n[nH]c1=O 1034084 LCCRGVDVDLCDMC-HNNXBMFYSA-N 435.553 4.821 0 30 IJAC CCc1cccc(CC)c1NC(=O)NC(=O)c1c(OC)ccc(Br)c1OC 1031254 MSWQFQWLHSWNKQ-UHFFFAOYSA-N 435.318 4.553 0 30 IJAC O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(Cl)cc1 2150366 RAEZCHZTSTVIIU-UHFFFAOYSA-N 434.727 4.914 0 30 IJAC CC[C@H](C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)CCC2 38806925 RAKOHZISKCBGBK-VBKZILBWSA-N 429.358 4.721 0 30 IJAC Cc1cc(C)cc(NC(=S)NCCCCN2CCN(c3cccc(Cl)c3)CC2)c1 4364644 QVCQCFCFIKYGAP-UHFFFAOYSA-N 431.049 4.846 0 30 IJAC CCOC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)sc2c1N1CCOCC1 18117683 YFDYGHDPEBNOAA-UHFFFAOYSA-N 436.455 4.995 0 30 IJAC Nc1ccccc1S[C@H]1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 1045243 CQPHZIRFIUVBQS-AWEZNQCLSA-N 434.361 4.731 0 30 IJAC Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3C)cc2)no1 13657915 KGKBJXVDGDJEID-UHFFFAOYSA-N 436.946 4.555 0 30 IJAC COC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1SCc1c(F)cccc1Cl 1034949 FLOZGOZMMFJCOG-UHFFFAOYSA-N 430.263 4.931 0 30 IJAC C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@@]21C 257686813 YMUSGWGTHSRGHT-JTEVFYIVSA-N 438.564 4.719 0 30 IJAC biogenic COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1 1857524182 CGVFRZMQURRQIE-UHFFFAOYSA-N 427.522 4.558 0 30 IJAC OC[C@@H]1COc2ccc3ccccc3c2[C@H]1NC(=S)Nc1cccc(C(F)(F)F)c1 34386777 NEYKBCUEJKHLAF-VLIAUNLRSA-N 432.467 4.887 0 30 IJAC CCCS(=O)(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1 1040623 QBBCJCXKSNFWBV-UHFFFAOYSA-N 443.999 4.848 0 30 IJAC O=C(C(Cc1ccccc1Cl)C(=O)N1CCc2ccccc21)N1CCc2ccccc21 1035706 DHRWLPLOKMJVFO-UHFFFAOYSA-N 430.935 4.677 0 30 IJAC CC1(C)O[C@@H]2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C[C@@H](O)[C@H]2O1 503935998 HZWCKFPVWSCREB-TWJOJJKGSA-N 428.528 4.816 0 30 IJAC CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(=O)C(=O)O)[C@@H](O)CCCC(=O)O 33985245 IBQMGZLNUJDKJY-OODJPBEGSA-N 438.586 4.553 0 30 IJAC O=S(=O)(NCCc1c[nH]c2ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1048720 NDBDRPKARUFGTB-UHFFFAOYSA-N 436.377 4.727 0 30 IJAC C[C@H](c1ccccc1)n1c(SCc2nc(-c3ccc(C(C)(C)C)cc3)no2)n[nH]c1=O 1034085 LCCRGVDVDLCDMC-OAHLLOKOSA-N 435.553 4.821 0 30 IJAC CSc1nccc(-c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)s2)n1 1038177 DFEMVAGEHKTFNR-UHFFFAOYSA-N 431.486 4.747 0 30 IJAC O=C(O)c1cnc([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)s1 725240884 JSYLYCZLTIXQGM-OAHLLOKOSA-N 434.517 4.970 0 30 IJAC CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 100378478 DUALNALUQKUVMH-FGDXXIHYSA-N 434.505 4.915 0 30 IJAC NS(=O)(=O)c1ccc(-c2ccc([C@H]3Nc4ccccc4-c4nc5ccccc5n43)o2)cc1 1032666 NGPYMZRAWALBDQ-DEOSSOPVSA-N 442.500 4.583 0 30 IJAC CCOC(=O)COc1c(C=Nc2cccc(Cl)c2)cc(Br)cc1OC 254746379 CPQBCOAVFGTSEX-UHFFFAOYSA-N 426.694 4.804 0 30 IJAC COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1NC(=O)/C=C/CN1CCCCC1 2242137802 RNEVSXTVAXTOJY-AATRIKPKSA-N 435.503 4.502 0 30 IJAC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)C(=O)C(C)(C)O 33954579 LYVJVKJTSXESPC-PVISEAFLSA-N 430.629 4.884 0 30 IJAC O=C(Oc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 205026510 FYEXIHDBKJSWRV-HNNXBMFYSA-N 442.682 4.880 0 30 IJAC COc1cc2c(=O)oc(-c3c(-c4c(F)cccc4Cl)noc3C)nc2c(OC)c1OC 1042541 XBRLVDCGSNIQNM-UHFFFAOYSA-N 446.818 4.637 0 30 IJAC O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(Oc2ccccc2)nc1 1034807 JQHGNHJSSRTQEQ-UHFFFAOYSA-N 429.548 4.537 0 30 IJAC O=C(CSc1ccccc1C(=O)Nc1ccc(-n2ccnc2)cc1)NCC1CCCCC1 247752560 WVDTZGZQZPYMJU-UHFFFAOYSA-N 448.592 4.913 0 30 IJAC COc1cccc(Cl)c1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 13465133 OZJDADWGDWBXOM-UHFFFAOYSA-N 431.323 4.904 0 30 IJAC Cc1ccc(C)n1-c1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cccc(F)c12 1029126 BGMVQXCEWBGZDA-UHFFFAOYSA-N 437.418 4.839 0 30 IJAC COc1ccc(-n2c(SCC(=O)c3ccc(C)cc3C)nnc2-c2ccncc2)cc1 1040499 RUZQZKNORATMMA-UHFFFAOYSA-N 430.533 4.930 0 30 IJAC C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 136475122 FWCXELAAYFYCSR-ZVJKNZFNSA-N 432.645 4.765 0 30 IJAC CON=C[C@@H](C=NOCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 254813585 UPJMUANOWZKVRH-INIZCTEOSA-N 449.743 4.624 0 30 IJAC CC1(C)O[C@@H]2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=C[C@H](O)[C@H]2O1 503935997 HZWCKFPVWSCREB-JIMJEQGWSA-N 428.528 4.816 0 30 IJAC COc1ccccc1NC(=O)NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 19834504 RMKBSDVFYFBMJG-UHFFFAOYSA-N 428.842 4.553 0 30 IJAC NS(=O)(=O)c1cccc(-c2ccc([C@H]3Nc4ccccc4-c4nc5ccccc5n43)o2)c1 1032664 YOPUMWAZEOEHNZ-DEOSSOPVSA-N 442.500 4.583 0 30 IJAC O=C(OC[C@@H]1CO[C@](CBr)(c2c(Cl)cccc2Cl)O1)c1ccccc1 211847927 QIPVIAGUQMEWRE-ACJLOTCBSA-N 446.124 4.814 0 30 IJAC O=C(O)c1cnc([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)s1 725240883 JSYLYCZLTIXQGM-HNNXBMFYSA-N 434.517 4.970 0 30 IJAC O=c1c(I)c(-c2ccccc2)oc2ccc(Br)cc12 21997151 NIYFYIFHVQDGKS-UHFFFAOYSA-N 427.035 4.827 0 30 IJAC COc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)C[C@H](CC(=O)O)c1ccccc1 13465390 DDBREAJWHLHBKD-HXUWFJFHSA-N 446.503 4.843 0 30 IJAC CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5 4215758 UOYMGHSCINLOBK-ZKKYLISVSA-N 430.585 4.973 0 30 IJAC biogenic,in-man C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 135618774 WOJKRRDDERNLBU-AFTHHLFOSA-N 430.629 4.973 0 30 IJAC O=C(O)c1csc([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)n1 950757353 WMDQGLQBQCZAHQ-OAHLLOKOSA-N 434.517 4.970 0 30 IJAC Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(C(F)(F)F)cn1 1047966 ZWDCRJLDJBTUKM-UHFFFAOYSA-N 447.891 4.955 0 30 IJAC Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3C)cc2)n1 1033583 LYRLJCVMNPDOQF-UHFFFAOYSA-N 445.932 4.500 0 30 IJAC CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Cl)cc1)C(F)(F)F 3138671 OTZHEGSEMXJUIX-KRWDZBQOSA-N 435.229 4.657 0 30 IJAC COc1ccc(Cl)cc1NC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1 13465198 XVRVKEMAWIXRBR-UHFFFAOYSA-N 426.319 4.927 0 30 IJAC COC(=O)c1cc(Br)cc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c1C 98185475 CCRGEPCBZONWEU-UHFFFAOYSA-N 441.366 4.792 0 30 IJAC Cc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cnn1-c1ccccc1 19880259 OHOZITAATBLGHP-UHFFFAOYSA-N 434.543 4.709 0 30 IJAC Cc1csc2ncnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)c12 13703759 OVNIMORJXCMHKU-UHFFFAOYSA-N 437.516 4.538 0 30 IJAC CC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(S(=O)(=O)O)cc(Cl)c3O)c12 38171701 KJCCQXVEWRAEPU-QURGRASLSA-N 435.845 4.525 0 30 IJAC Cc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1NS(C)(=O)=O 1032591 RWCOXIIMJWHODA-UHFFFAOYSA-N 425.510 4.590 0 30 IJAC CC(C)Oc1nc2ccc(N[C@H](C)CN3CCN(CCc4ccccc4)CC3)cc2s1 31274130 LKPRCHRORNJZDV-HXUWFJFHSA-N 438.641 4.744 0 30 IJAC COC(=O)c1sccc1Oc1ccc(Cl)cc1NC(=O)c1ccccc1C(=O)O 8618134 CXAMIWJPCSJZMR-UHFFFAOYSA-N 431.853 4.931 0 30 IJAC COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c(C(F)(F)F)s1 1033408 HVZFNNCAOYGFFL-GFCCVEGCSA-N 447.500 4.641 0 30 IJAC CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 4216740 RCOWGILQXUPXEW-FUSOFXSQSA-N 447.619 4.932 0 30 IJAC in-man O=c1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(F)cc3)cn1-2 100093151 ZFWHANWLGQQWPW-UHFFFAOYSA-N 425.463 4.692 0 30 IJAC O=c1cc(-c2ccc3nc(NC[C@H]4CC[C@H](C(=O)O)CC4)sc3c2)ccn1CC1CC1 668364232 LCUPEZBPGVQFLN-JCNLHEQBSA-N 437.565 4.838 0 30 IJAC O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1cc(-c2ccccc2)no1 13465267 HIEPPGFAVWANGP-UHFFFAOYSA-N 438.940 4.610 0 30 IJAC CON=C[C@H](C=NOCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 254813586 UPJMUANOWZKVRH-MRXNPFEDSA-N 449.743 4.624 0 30 IJAC CCOC(=O)c1ccc2nc(C(F)(F)F)cc(N3CCN(c4ccccc4)CC3)c2c1 19835336 KEZQSXBBLUTAGZ-UHFFFAOYSA-N 429.442 4.757 0 30 IJAC O=S(=O)(Oc1ccccc1)c1nn(Cc2ccccc2)c2ccc(Br)cc12 607717070 ZUVSSGWCSHVHHQ-UHFFFAOYSA-N 443.322 4.615 0 30 IJAC CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)NS(=O)(=O)N1CCCC[C@@H]1C1CCCCC1 2265351530 DOLORKQRGRUVGB-PMXSJFBMSA-N 428.639 4.853 0 30 IJAC O=C(c1ccc(Oc2cc(Cl)cc(Cl)c2)o1)N1CCN(Cc2cccnc2)CC1 20223686 IBIASUPSTBKLSL-UHFFFAOYSA-N 432.307 4.732 0 30 IJAC CC(C)(C)c1nnc(-c2cccc(NS(=O)(=O)c3ccc(-c4ccno4)s3)c2)o1 12369391 HIDKHKOLYFVWCR-UHFFFAOYSA-N 430.511 4.551 0 30 IJAC COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)NCc1cccs1 1042797 RCRMZZBWZVUOAY-UHFFFAOYSA-N 426.281 4.818 0 30 IJAC O=C(CCC(=O)c1cc([N+](=O)[O-])c(Cl)cc1F)c1cc([N+](=O)[O-])c(Cl)cc1F 113370758 DOXIZFLFGARGMJ-UHFFFAOYSA-N 433.150 4.934 0 30 IJAC Cc1c(C)c(C)c(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c(C)c1C 1024156 RBVITHGNVAXZCR-UHFFFAOYSA-N 435.536 4.791 0 30 IJAC Cc1cc(Nc2ncnc3ccc(NC4=N[C@H](C)CO4)cc23)ccc1OCc1nccs1 202975956 WGRNYSIJDMNPNZ-OAHLLOKOSA-N 446.536 4.904 0 30 IJAC CCOC(=O)c1sc(/[S@@](C)=N/S(=O)(=O)c2ccc(Cl)cc2)c2c1CCC=C2 1038696 YMQUNJSGWXHHQE-SANMLTNESA-N 443.999 4.717 0 30 IJAC O=c1c(Cc2ccc(F)cc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2 13535067 VEADHSBKGZIWMA-UHFFFAOYSA-N 425.463 4.692 0 30 IJAC O=C(Nc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1)c1ccccc1 201195417 WGTWQYADWBXVDF-UHFFFAOYSA-N 434.473 4.788 0 30 IJAC Cc1c(C)c2ccc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2oc1=O 19367677 USCSJAIWXWYTEH-UHFFFAOYSA-N 440.971 4.650 0 30 IJAC in-man C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 137223236 YITJWEZFBDGHJV-ZTGUDGPDSA-N 436.677 4.525 0 30 IJAC c1ccc(CO[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)O[C@H]23)cc1 95921686 GEMVSYQPIKWCKT-PUQCGMQSSA-N 446.499 4.525 0 30 IJAC in-vitro CC(C)Oc1nc2ccc(N[C@@H](C)CN3CCN(CCc4ccccc4)CC3)cc2s1 31274127 LKPRCHRORNJZDV-FQEVSTJZSA-N 438.641 4.744 0 30 IJAC O=C(NCCNc1ncc(Cl)cc1C(F)(F)F)C(F)(F)Sc1ccccc1 20458530 ADZFWSYXSMECPW-UHFFFAOYSA-N 425.810 4.667 0 30 IJAC O=S(=O)(c1ccc(Cl)cc1)N1CCCN(Cc2ccc(Cl)cc2Cl)CC1 6146049 CIRPKRIBTQPFGY-UHFFFAOYSA-N 433.788 4.543 0 30 IJAC Cc1c(Cl)cccc1NC(=O)N1CCCN(c2nc(-c3ccccc3)ns2)CC1 1023504 IZKDAZJREYBVCJ-UHFFFAOYSA-N 427.961 4.911 0 30 IJAC Fc1ccc(-c2n[nH]cc2CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 20421676 NXCTYILLNYZGLE-UHFFFAOYSA-N 439.844 4.605 0 30 IJAC C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118928393 GDKGOXUWEBGZBY-CEEFRGMYSA-N 430.629 4.719 0 30 IJAC endogenous,in-man CCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)[C@@H](C)CC)cc1 38806984 JDHFZULOTAYJRU-HTAPYJJXSA-N 438.568 4.944 0 30 IJAC CC(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2cc(-c3ccccc3)sc21 1036428 BWKBFFJICTXMFW-UHFFFAOYSA-N 445.327 4.777 0 30 IJAC COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccccc1-c1ccccc1C(=O)O)CC2 13465425 SWSSVDVZMCYWMI-INIZCTEOSA-N 431.488 4.829 0 30 IJAC CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O 33970297 HSWWFIPPMAFLPH-UHFFFAOYSA-N 426.516 4.583 0 30 IJAC in-vivo CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1c2cccc(O)c2CC[C@H]1N1CCCC1 3780519 ZGIVNFOUXRBYGI-NFBKMPQASA-N 433.379 4.852 0 30 IJAC OC[C@H]1COc2ccc3ccccc3c2[C@@H]1NC(=S)Nc1cccc(C(F)(F)F)c1 34386778 NEYKBCUEJKHLAF-VBKZILBWSA-N 432.467 4.887 0 30 IJAC CC1(C)CCc2cc(-c3ccn(S(=O)(=O)c4cccc(C(F)(F)F)c4)n3)ccc2O1 1038603 NSVWDQLZYYJSFI-UHFFFAOYSA-N 436.455 4.910 0 30 IJAC O=S(=O)(Nc1cccc(-c2nnco2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1035085 YQPXJSCDHIFPLG-UHFFFAOYSA-N 437.321 4.575 0 30 IJAC COC(=O)C1=C(C(=O)OC)N(C)[C@@H]2c3c(Cl)c(Cl)c(Cl)c(Cl)c3C=C[C@H]12 32290348 KOSZUKHODOWYQX-UOWDBTKRSA-N 437.106 4.530 0 30 IJAC COc1ccc(C(F)(F)F)cc1N/C=C/c1nnnn1-c1ccc(Br)cc1 100229479 LWWVUSKTWATPSI-CMDGGOBGSA-N 440.223 4.535 0 30 IJAC CSc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 226813505 UBZZLJDGHXMDNA-HSZRJFAPSA-N 433.529 4.943 0 30 IJAC CC[C@H](C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)CCC2 38806923 RAKOHZISKCBGBK-XOBRGWDASA-N 429.358 4.721 0 30 IJAC c1ccc(CO[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)O[C@H]23)cc1 95921687 GEMVSYQPIKWCKT-OFQUTMGHSA-N 446.499 4.525 0 30 IJAC in-vitro O=C(O)c1csc([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)n1 950757352 WMDQGLQBQCZAHQ-HNNXBMFYSA-N 434.517 4.970 0 30 IJAC CCOC(=O)c1sc(/[S@](C)=N/S(=O)(=O)c2ccc(Cl)cc2)c2c1CCC=C2 13466337 YMQUNJSGWXHHQE-AREMUKBSSA-N 443.999 4.717 0 30 IJAC O=C(Nc1cc(F)cc(F)c1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13463754 PZSAAUQRXGJDAI-UHFFFAOYSA-N 434.796 4.776 0 30 IJAC CCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)cc1F 1048802 MUJVLJLPPQHBLV-UHFFFAOYSA-N 427.245 4.820 0 30 IJAC C[C@H]1CN(C(=O)c2cc3c(C=O)cn(C)c3cc2Cl)[C@H](C)CN1Cc1ccc(F)cc1 1774020888 RPEOQYTWQNUELV-JKSUJKDBSA-N 441.934 4.518 0 30 IJAC FC(F)(F)c1cccc(N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)n1 13466490 MOICUWRYALYDCF-UHFFFAOYSA-N 426.364 4.994 0 30 IJAC COC(=O)[C@@H](COc1cccnc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 725712234 KLKQATHNULYOPD-AREMUKBSSA-N 438.527 4.584 0 30 IJAC CC(=O)c1sc(SCCS(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O 1038531 LTJVUQAJBRPZNT-UHFFFAOYSA-N 436.620 4.980 0 30 IJAC COCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1csc(C)n1 12369691 IFGQIBHBGVKFBD-UHFFFAOYSA-N 445.614 4.601 0 30 IJAC OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 21982751 NJMYODHXAKYRHW-UHFFFAOYSA-N 434.527 4.602 0 30 IJAC biogenic O=C(Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1)c1ccc(Cl)cc1 8648130 STKIWDBRCHPEDW-UHFFFAOYSA-N 444.984 4.839 0 30 IJAC Clc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(Cl)ccc1C=C2 2265356079 MRJGPXJDPYRDRT-UHFFFAOYSA-N 429.422 4.855 0 30 IJAC Cc1ccc(S(=O)(=O)NCCSc2cc(C(F)(F)F)nc3ccccc23)cc1 6198891 CGSDRIMZNYPWCW-UHFFFAOYSA-N 426.485 4.633 0 30 IJAC Cc1nc([C@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)sc1C(=O)O 725240881 JPSVWAQAUCTXRD-HNNXBMFYSA-N 434.517 4.888 0 30 IJAC OC[C@@H]1COc2ccc3ccccc3c2[C@@H]1NC(=S)Nc1cccc(C(F)(F)F)c1 1396823 NEYKBCUEJKHLAF-JLTOFOAXSA-N 432.467 4.887 0 30 IJAC O=C(CN(C(=O)CSc1nc2ccccc2o1)c1ccc(F)cc1)NC1CCCCC1 33386887 KXKWFKJVSROZNB-UHFFFAOYSA-N 441.528 4.541 0 30 IJAC O=C1C[C@@H](Sc2ccc(Cl)cc2)C(=O)N1c1cc(F)c(Br)cc1F 100234985 DWZHXLZNELDFEI-CQSZACIVSA-N 432.673 4.805 0 30 IJAC COc1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1C 44321142 SVWDGESJFLRLLA-HSZRJFAPSA-N 431.488 4.538 0 30 IJAC O=C(Oc1cc2sc(=O)oc2c2ccccc12)c1ccccc1I 12366874 ARKYARDQULZMNI-UHFFFAOYSA-N 448.237 4.832 0 30 IJAC O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 13452432 PFOLMILRZUSKJO-UHFFFAOYSA-N 438.934 4.537 0 30 IJAC O=C1c2ccccc2C(=O)N1CCCSc1nccn1-c1cc(Cl)ccc1Cl 8616650 BNORPZADDRASEY-UHFFFAOYSA-N 432.332 4.958 0 30 IJAC Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(Br)ccc2-3)cc1 1616057364 DPZAWJGFDUXXQH-UHFFFAOYSA-N 428.307 4.770 0 30 IJAC O=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2c(F)cccc2Cl)CC1 59592628 XKZADBYVTHXRMU-UHFFFAOYSA-N 432.948 4.529 0 30 IJAC CCOC(=O)c1sc(/[S@](C)=N/S(=O)(=O)c2cccc(Cl)c2)c2c1CCC=C2 12367205 UGBROXCTWIPBHZ-AREMUKBSSA-N 443.999 4.717 0 30 IJAC CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]12C 253497901 NWOUTDZVRWQQMQ-DRIQNKJGSA-N 446.584 4.949 0 30 IJAC O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(OC(F)(F)F)cc1 1030502 ITAPNCLXKZDYHV-UHFFFAOYSA-N 434.336 4.693 0 30 IJAC COc1cc(CC[C@H](C)NC(=O)Cc2ccccc2)ccc1OC(=O)Cc1ccccc1 1037027 CTRZOBOJBKWDTQ-FQEVSTJZSA-N 431.532 4.523 0 30 IJAC O=C(Nc1ccccc1)N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1 1038061 VHTUNBUHRIGCQM-UHFFFAOYSA-N 434.970 4.910 0 30 IJAC CCOC(=O)[C@@](O)(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F 3103332 OJNAVZCWIDOPQT-KRWDZBQOSA-N 436.213 4.559 0 30 IJAC CCC(C)(CC)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 223683476 OKOKBYYKKPVXFH-WDXMMAGESA-N 432.601 4.976 0 30 IJAC Nc1ccc(C2=C3NC(c4ccc(Nc5ccc(S(=O)(=O)O)cc5)cc4)=C3C=CC2)cc1 223614515 AHQLMRGKSBNNEV-UHFFFAOYSA-N 443.528 4.945 0 30 IJAC O=C(O)CCc1c[nH]c2nccc(NC(=O)OCC3c4ccccc4-c4ccccc43)c12 2265362120 MOOZFENUWDFPMF-UHFFFAOYSA-N 427.460 4.941 0 30 IJAC CCCc1nc(-c2ccccn2)nc(OC(=O)N(C)C)c1Cc1c(F)cccc1Cl 1044869 FPQSPDHMGTYDGC-UHFFFAOYSA-N 428.895 4.935 0 30 IJAC C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925098 YITJWEZFBDGHJV-RNUSRIHUSA-N 436.677 4.525 0 30 IJAC O=C(Cn1c(=O)oc2cccnc21)Nc1ccccc1Oc1ccc(Cl)cc1Cl 8628245 CAJJMDZUFHLXBS-UHFFFAOYSA-N 430.247 4.727 0 30 IJAC Cc1nc2ccccn2c1-c1ccnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1 1031579 LEAUTSMFNFAYBM-UHFFFAOYSA-N 443.454 4.849 0 30 IJAC CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C(=O)OC)nc32)CC1 22062242 QCAINJLOQVFTKT-UHFFFAOYSA-N 440.927 4.674 0 30 IJAC in-vitro CC(C)N(CC[C@H](c1ccccc1)c1cc(COC(=O)/C=C/C(=O)O)ccc1O)C(C)C 205220141 IVTSSNHDPALXLL-CHHLAKQQSA-N 439.552 4.717 0 30 IJAC in-vitro FC(F)(F)c1ccc(N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)nc1 20443632 OLARZEVXLAECKR-UHFFFAOYSA-N 426.364 4.994 0 30 IJAC CCOC(=O)COc1c(C=Nc2ccc(Cl)cc2)cc(Br)cc1OC 254751130 JTNLSOXQLYZOTO-UHFFFAOYSA-N 426.694 4.804 0 30 IJAC CC[C@H](C(=O)O)n1c(=NC(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21 1531844493 PMAMDXBXQJIVJC-CYBMUJFWSA-N 444.381 4.777 0 30 IJAC CC(C)(C)c1ccc(-c2ncon2)cc1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 1047882 FDXUOOOIRVARME-UHFFFAOYSA-N 428.418 4.755 0 30 IJAC CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](CC(=O)O)S(=O)(=O)O 111880358 RRIHBWXTKLECIF-QJRAZLAKSA-N 447.638 4.871 0 30 IJAC O=C(N[C@@H](CSCc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 15041909 JNQBBCYRJYNXNQ-NRFANRHFSA-N 439.558 4.973 0 30 IJAC CCOC(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)CC)cc1 38806981 JDHFZULOTAYJRU-VGSWGCGISA-N 438.568 4.944 0 30 IJAC CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 22446680 AIUHRQHVWSUTGJ-UHFFFAOYSA-N 446.016 4.514 0 30 IJAC in-man CCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Oc1cncc(Cl)c1 1031441 DZEFZCFJVLEBIO-UHFFFAOYSA-N 446.912 4.813 0 30 IJAC O=S(=O)(Oc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)c2ccccc2)cs1 3119138 XESRTNGNLLVYTC-UHFFFAOYSA-N 449.358 4.655 0 30 IJAC COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3ccc(C)cc3)nnc12 20864387 PXZHMEPAGMYKRU-UHFFFAOYSA-N 442.544 4.702 0 30 IJAC in-vitro O=C(CNC1Cc2ccccc2C1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 12340457 VLSXOKOANYRMFR-UHFFFAOYSA-N 439.342 4.920 0 30 IJAC O=C(NN=Cc1c(-c2ccc(Br)cc2)nc2sccn12)c1ccccc1 254818104 HAOLAWAWXBCDNB-UHFFFAOYSA-N 425.311 4.589 0 30 IJAC COc1cccc(OC)c1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1023840 ASJZZFPVSQMVAY-UHFFFAOYSA-N 436.308 4.703 0 30 IJAC COc1cc(OC)cc(-c2nc(N)c3c(C)c(-c4ccc(OC)c(OC)c4)sc3n2)c1 1048081 QEEOTZDNPMEFRT-UHFFFAOYSA-N 437.521 4.950 0 30 IJAC Cc1nc(C(F)(F)F)ccc1C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 1048326 XPHMGEBACXBKRT-UHFFFAOYSA-N 440.878 4.634 0 30 IJAC CCCCCCCC/C=C\CCCCCCCC(=O)N(CCNCCO)CC(=O)O 111900586 MFABACMXNZEPLT-KTKRTIGZSA-N 426.642 4.519 0 30 IJAC Cc1nc(C(F)(F)F)ccc1NC(=O)N1CCCN(Cc2c(F)cccc2Cl)CC1 1048349 FDBAQSZQDVVXKM-UHFFFAOYSA-N 444.860 4.941 0 30 IJAC O=C(O)c1csc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)n1 725240830 HENQIDUUJPCJQQ-UHFFFAOYSA-N 434.517 4.970 0 30 IJAC COc1ccc(C[C@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2583015 WONUPITUTOCJJU-SANMLTNESA-N 431.488 4.620 0 30 IJAC O=C(N[C@@H](Cc1ccc2ncccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320779 SDOCAXUVRCYHEN-VWLOTQADSA-N 438.483 4.769 0 30 IJAC Cn1nc(C(F)(F)F)c(C=NOC(=O)CCl)c1SCc1ccccc1Cl 263628647 BYGSPHRBEMQAKC-UHFFFAOYSA-N 426.247 4.501 0 30 IJAC CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1 538367 NYKCGQQJNVPOLU-KCZVDYSFSA-N 425.400 4.560 0 30 IJAC biogenic,in-vitro O=C(O)c1cnc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)s1 725240835 HPQDWFFHXODGBP-UHFFFAOYSA-N 434.517 4.970 0 30 IJAC FC(F)(F)c1ccnc(N2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)n1 1048392 KFOLWIYKLBJTOA-UHFFFAOYSA-N 448.499 4.555 0 30 IJAC O=c1c(Nc2ccc(OC(F)(F)F)cc2)c(Nc2ccc(OC(F)(F)F)cc2)c1=O 8715201 RAXXBBHGXJOVPU-UHFFFAOYSA-N 432.276 4.567 0 30 IJAC COc1ccc([C@H]2c3ccsc3CCN2S(=O)(=O)c2ccc(F)c(Cl)c2)cc1 1039061 NIEZRLKORNYTLB-FQEVSTJZSA-N 437.945 4.886 0 30 IJAC O=C(CCCl)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccc(Cl)cc21 254288368 FBKZGXDYZBMSRU-UHFFFAOYSA-N 445.224 4.782 0 30 IJAC CC(C)(C)OC(=O)c1ccc(I)cc1Oc1c[nH]c2nccc-2c1 1771591569 ZLQCJUPEPDQFTB-UHFFFAOYSA-N 436.249 4.867 0 30 IJAC O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1 1042158 UTDWZRUBNJOOBA-UHFFFAOYSA-N 444.771 4.639 0 30 IJAC Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(C)(C)C)cc3)sc2C(N)=O)cc1 12340344 MGNWTKXVGIXOED-UHFFFAOYSA-N 428.579 4.921 0 30 IJAC O=C(N[C@H](Cc1nc2ccccc2s1)C(=O)O)OCC1c2ccccc2-c2ccccc21 35529476 FOEQAVDISWFCSU-OAQYLSRUSA-N 444.512 4.831 0 30 IJAC CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1S(=O)(=O)NCc1ccccc1 1047140 ZEBUIMZFQDUKHL-UHFFFAOYSA-N 433.913 4.564 0 30 IJAC CCOc1ccc([C@H](NC(C)=O)c2cc(I)ccc2Cl)cc1 504630370 XJHYPTFRHMFOFJ-KRWDZBQOSA-N 429.685 4.569 0 30 IJAC Cc1ccc([S@@](C)(=O)=NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)cc1 12366960 OXFZDIOXZHHOIQ-MUUNZHRXSA-N 427.473 4.773 0 30 IJAC CC(C)(C)c1ccc(-c2[nH]nc(NS(=O)(=O)c3ccccc3)c2Br)cc1 1037332 RCLIFWCYMQCFAV-UHFFFAOYSA-N 434.359 4.938 0 30 IJAC CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@@H](CC(=O)O)S(=O)(=O)O 111880356 RRIHBWXTKLECIF-GDCKJWNLSA-N 447.638 4.871 0 30 IJAC CCOC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2)c(C)n(-c2ccccc2)c1C 1047131 UWWFPFGWFNECTE-UHFFFAOYSA-N 432.929 4.725 0 30 IJAC O=C(CCCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 254520778 IYKDEELRAQLDGC-UHFFFAOYSA-N 425.699 4.807 0 30 IJAC CCOC(=O)c1sc(/[S@@](C)=N/S(=O)(=O)c2cccc(Cl)c2)c2c1CCC=C2 8648423 UGBROXCTWIPBHZ-SANMLTNESA-N 443.999 4.717 0 30 IJAC Nc1ccccc1S[C@@H]1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 100396021 CQPHZIRFIUVBQS-CQSZACIVSA-N 434.361 4.731 0 30 IJAC O=C(N[C@H](CCSC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 226870421 LIAUMRLXZBQOAJ-QGZVFWFLSA-N 425.428 4.621 0 30 IJAC CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]12C 253497906 NWOUTDZVRWQQMQ-XFPNFXTCSA-N 446.584 4.949 0 30 IJAC O=C(Nc1ccc(OC(F)(F)F)cc1)OCCSC[C@@H]1COc2ccccc2O1 2142545 KGNKQMMBYJKXGU-HNNXBMFYSA-N 429.416 4.707 0 30 IJAC Nc1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1=O 1041670 WDOKUYIVMBNRIB-HXUWFJFHSA-N 436.920 4.577 0 30 IJAC CCOc1ccc(NC(=S)NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 12368543 KPWUQPFEXNDWKL-UHFFFAOYSA-N 433.744 4.938 0 30 IJAC COc1cc(Br)c(O)c(C=Nc2ccc(I)cc2)c1 254865175 YEGUXACQYYWFJB-UHFFFAOYSA-N 432.055 4.519 0 30 IJAC O=S(=O)(NCCSCc1c(F)cccc1Cl)c1cccc(C(F)(F)F)c1 8618197 KJSNTMLKAXSCBN-UHFFFAOYSA-N 427.872 4.710 0 30 IJAC NC1=N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 68205980 MRXBCEQZNKUUIP-XMMPIXPASA-N 431.421 4.626 0 30 IJAC Cc1csc2c(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)ncnc12 13703748 QIHGHZIQHFLWSP-UHFFFAOYSA-N 437.516 4.538 0 30 IJAC CC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c2c1CCCC2=O 1038529 APHHNNHRTAQQPG-UHFFFAOYSA-N 428.984 4.689 0 30 IJAC O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 12369112 UESVCIMTYXYRTA-UHFFFAOYSA-N 443.303 4.860 0 30 IJAC Cc1cc(C)cc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 13469185 UUFYQUCXFRJEIR-UHFFFAOYSA-N 428.911 4.890 0 30 IJAC CCCS(=O)(=O)c1cscc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 1037698 QHVOMEMRCSEBSH-UHFFFAOYSA-N 442.921 4.940 0 30 IJAC CCOc1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 13469189 JMKATAKUZYNJFL-UHFFFAOYSA-N 444.910 4.672 0 30 IJAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NS(=O)(=O)c1ccc(Cl)cc1 3135343 KJFWRQGWTKGRDH-UHFFFAOYSA-N 446.756 4.888 0 30 IJAC O=S(=O)(Oc1ccc(Cl)cc1)c1sc(Br)cc1Br 3119779 JWSMDZBSFQGSES-UHFFFAOYSA-N 432.542 4.694 0 30 IJAC Cc1ccc([C@H]2SCC(=O)N2CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 33895636 AHRPIRMUYVNIFK-HSZRJFAPSA-N 445.028 4.596 0 30 IJAC COc1cc(C(=O)NN=Cc2ccccc2Oc2ccc(Cl)cc2)cc(OC)c1OC 254622722 CAKVMNBLQAJTCG-UHFFFAOYSA-N 440.883 4.922 0 30 IJAC Fc1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(F)c1 13469187 IXMFNZFHHRZZMJ-UHFFFAOYSA-N 436.837 4.551 0 30 IJAC O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2nc3ccccc3s2)CC1 23339779 PODYAALLOXHJLJ-UHFFFAOYSA-N 431.565 4.511 0 30 IJAC Cc1ccc2cc(C)c(NCCNC(=O)c3c(C)nn(-c4ccccc4)c3Cl)nc2c1 33938521 FGRBFENVTSFAFX-UHFFFAOYSA-N 433.943 4.841 0 30 IJAC O=C(N[C@H](Cc1cc2ccccc2o1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320418 MLDUOSGHPGZBDO-HSZRJFAPSA-N 427.456 4.967 0 30 IJAC CCN(CCC[C@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1ccccc1 33855907 XDSJQTAZRVHBOS-IBGZPJMESA-N 429.557 4.603 0 30 IJAC CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2c(F)cccc2F)o1 1048714 GJYNFOUCZYNVGU-UHFFFAOYSA-N 431.435 4.586 0 30 IJAC COc1cc2c(cc1OC)[C@@]1(C)N(CC2)C(C(=O)c2cccs2)=NN1c1ccccc1 12340752 GKSHNUKBCCZXHO-DEOSSOPVSA-N 433.533 4.513 0 30 IJAC Cc1c(S(=O)(=O)Nc2ccccc2C(=O)NCC2CC2)sc2ccc(Cl)cc12 1032808 VVYMBEKJJBZHIU-UHFFFAOYSA-N 434.970 4.804 0 30 IJAC COC(=O)c1ccc(OCCOc2c(Cl)cc(C(=O)OC)cc2Cl)c(Cl)c1 33611481 ZYKQVJATDNUGMP-UHFFFAOYSA-N 433.671 4.678 0 30 IJAC CC[C@@H](C(=O)O)n1c(=NC(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21 1531844494 PMAMDXBXQJIVJC-ZDUSSCGKSA-N 444.381 4.777 0 30 IJAC CC(C)(C)OC(=O)N1CCCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1 1035119 XFFSINYPLUHGAG-UHFFFAOYSA-N 431.920 4.610 0 30 IJAC C/C(=N\NC(=O)Cn1c2ccccc2c2nc3cc(Cl)ccc3nc21)c1ccccc1O 1851711 MEJRIQRGPMXVAY-CCVNUDIWSA-N 443.894 4.637 0 30 IJAC O=C1OC(c2ccccc2I)=N/C1=C/c1ccc(Cl)c(Cl)c1 3569465 CDNRHXJRWOXVNP-RIYZIHGNSA-N 444.055 4.943 0 30 IJAC CCCCOC(=O)[C@H](C)Oc1ccc(Oc2ccc(I)cn2)cc1 33606843 WSBOTHAZBPBGGW-ZDUSSCGKSA-N 441.265 4.589 0 30 IJAC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)Nc1ccc2c(c1)COCO2 1030957 SBTYEBJEKXRQBP-UHFFFAOYSA-N 449.937 4.662 0 30 IJAC CCOC(=O)C1CCN(c2cc(C(F)(F)F)nc3ccc(Br)cc23)CC1 20286814 OKPRTQJJWORJDM-UHFFFAOYSA-N 431.252 4.796 0 30 IJAC CC(C)c1ccc(C=CS(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1 2265279485 QIKOFXUZXMXLTF-UHFFFAOYSA-N 447.910 4.879 0 30 IJAC CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 3875228 NYKCGQQJNVPOLU-URVUXULASA-N 425.400 4.560 0 30 IJAC biogenic,in-man Cc1ccc([S@](C)(=O)=NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)cc1 20442669 OXFZDIOXZHHOIQ-NDEPHWFRSA-N 427.473 4.773 0 30 IJAC CCOC(CN(c1ccc(F)cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)OCC 2151235 YQFPGEQPKBMNAS-UHFFFAOYSA-N 436.332 4.727 0 30 IJAC CC[C@@H](C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)CCC2 38806924 RAKOHZISKCBGBK-JLTOFOAXSA-N 429.358 4.721 0 30 IJAC Cc1nn(Cc2nnc(SCc3c(F)cccc3Cl)n2C)c(C)c1Br 1037712 YNRMCGKRLLAOMS-UHFFFAOYSA-N 444.761 4.524 0 30 IJAC COc1ccc([C@@H]2c3ccsc3CCN2S(=O)(=O)c2ccc(F)c(Cl)c2)cc1 1039060 NIEZRLKORNYTLB-HXUWFJFHSA-N 437.945 4.886 0 30 IJAC O=C(COc1ccccc1OC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 1042327 JDUISDHIBPRSSD-UHFFFAOYSA-N 430.287 4.908 0 30 IJAC COc1cccc([C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)c1 399739633 WVWPHLVBHGBSBA-BJKOFHAPSA-N 443.499 4.744 0 30 IJAC CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@@]2(CCCO2)C[C@H]1N1CCCC1 7997524 NYKCGQQJNVPOLU-SJBKTWHCSA-N 425.400 4.560 0 30 IJAC biogenic,in-vitro O=S(=O)(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1cccc(Cl)c1Cl 1028126 DVJUQKRYJNVGHN-UHFFFAOYSA-N 436.242 4.999 0 30 IJAC COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1 1031255 AXNQLVSNDSHDPD-UHFFFAOYSA-N 448.100 4.735 0 30 IJAC COC(=O)[C@H](COc1cccnc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 725712235 KLKQATHNULYOPD-SANMLTNESA-N 438.527 4.584 0 30 IJAC COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCC=Cc1ccccc1)=N2 2265279342 CDZDQXPZAMBJNI-NRFANRHFSA-N 435.549 4.765 0 30 IJAC COC(=O)c1sccc1-c1ccc(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)o1 1039456 QNDSZXOZTORAFP-UHFFFAOYSA-N 448.909 4.549 0 30 IJAC COc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)C[C@@H](CC(=O)O)c1ccccc1 13465388 DDBREAJWHLHBKD-FQEVSTJZSA-N 446.503 4.843 0 30 IJAC NC(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OC(N)=O)cc2)cc1 90160691 GIRXFBWUWLXDDY-UHFFFAOYSA-N 438.483 4.984 0 30 IJAC CC1(C)Cc2cccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2O1 20223626 BGAGKZRPSDCCIT-UHFFFAOYSA-N 426.560 4.948 0 30 IJAC O=C(Nc1ccc(Cl)cc1)OCCSCCS(=O)(=O)c1ccc(Cl)cc1 3083030 PSCGRONSKONVIU-UHFFFAOYSA-N 434.366 4.749 0 30 IJAC O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cc(Br)c(Br)s1 1048959 DPWFKMRPVLCIJY-UHFFFAOYSA-N 449.548 4.866 0 30 IJAC CCOC(=O)c1sc(SCc2cccc(Cl)c2)c(S(=O)(=O)C(C)C)c1N 1037771 FBSDIVJXXUTXEE-UHFFFAOYSA-N 434.004 4.635 0 30 IJAC Cc1ccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4cc(F)cc(F)c4)o3)c2)cc1 1047180 DIXFNMQBOOFHAG-UHFFFAOYSA-N 441.459 4.715 0 30 IJAC O=S(=O)(c1ccccc1)N(Cc1cccnc1)c1ncc(C(F)(F)F)cc1Cl 1024999 QGARGPDWWFZHQW-UHFFFAOYSA-N 427.835 4.544 0 30 IJAC C[C@H](C(=O)NN=Cc1cccn1-c1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1 254872645 QVHWACOHMNRQHW-AWEZNQCLSA-N 446.385 4.538 0 30 IJAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1cc(F)cc2c1OCOC2 1030266 UNVDOQQWSUABQR-UHFFFAOYSA-N 437.254 4.892 0 30 IJAC CN(C)Cc1cccc(-c2cc3c(Cl)ccnc3n2S(=O)(=O)c2ccccc2)c1 504215481 KOOFCRSBQAHKKS-UHFFFAOYSA-N 425.941 4.655 0 30 IJAC CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)NS(=O)(=O)N1CCCC[C@H]1C1CCCCC1 2265351529 DOLORKQRGRUVGB-HZEGPAAWSA-N 428.639 4.853 0 30 IJAC CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(C)c(C)c1)C(F)(F)F 3138672 ADKOVSREWAYIPZ-LJQANCHMSA-N 428.838 4.620 0 30 IJAC O=S(=O)(NCCSc1cc(C(F)(F)F)nc2ccccc12)c1ccc(Cl)cc1 6198889 GCRKHFYHXKCVIH-UHFFFAOYSA-N 446.903 4.978 0 30 IJAC O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 100065903 FUSBVOVTUYPKLS-UHFFFAOYSA-N 430.519 4.714 0 30 IJAC COc1ccc2cc(C(=O)Nc3ccc4c(c3)nc(C(C)C)n4C)sc(=O)c2c1OC 1565524883 RXCGDSVUXOOXGX-UHFFFAOYSA-N 437.521 4.541 0 30 IJAC CCCCc1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1 20421495 LKZALYJYDXTEFW-UHFFFAOYSA-N 434.506 4.512 0 30 IJAC O=C(Nc1ccccc1C(F)(F)F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 13463749 YZAHQRBQDVBRAV-UHFFFAOYSA-N 432.368 4.863 0 30 IJAC CCOC(=O)/C(=C\Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 13466025 WUKHBHPUOXCCFK-MHWRWJLKSA-N 434.728 4.937 0 30 IJAC COC(=O)C1=C(C(=O)OC)N(C)[C@H]2c3c(Cl)c(Cl)c(Cl)c(Cl)c3C=C[C@H]12 32290346 KOSZUKHODOWYQX-NXSYQRQQSA-N 437.106 4.530 0 30 IJAC CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C(=O)COc1ccc(Cl)cc1Cl 12370077 QMVOXAWPEHZFSI-DAYGRLMNSA-N 441.399 4.694 0 30 IJAC FC(F)(F)c1cnc(N2CCN(C(=S)Nc3cccc(Cl)c3)CC2)c(Cl)c1 13469184 NMKWVYJOSUCUMV-UHFFFAOYSA-N 435.302 4.926 0 30 IJAC Cn1nc(C(F)(F)F)c(C=NOC(=O)C(Cl)Cl)c1Sc1ccc(Cl)cc1 254294178 SCTKQKLAOKODJX-UHFFFAOYSA-N 446.665 4.924 0 30 IJAC NS(=O)(=O)c1ccc(-c2ccc([C@@H]3Nc4ccccc4-c4nc5ccccc5n43)o2)cc1 8622526 NGPYMZRAWALBDQ-XMMPIXPASA-N 442.500 4.583 0 30 IJAC COc1ccc(C[C@@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 216264443 WONUPITUTOCJJU-AREMUKBSSA-N 431.488 4.620 0 30 IJAC O=S(=O)(Cc1nc(COc2c(Cl)cccc2Cl)no1)c1ccc(Cl)cc1 1047727 KEUSYHOXCKUFGJ-UHFFFAOYSA-N 433.700 4.583 0 30 IJAC C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691911 WOJKRRDDERNLBU-BOYSPROGSA-N 430.629 4.973 0 30 IJAC in-vitro COc1ccc2c(c1)[C@H](CCN1CCOCC1)[C@@H](C)N2C(=O)c1cccc(Cl)c1Cl 1857797463 RBNMBONHKHXEKE-NVXWUHKLSA-N 449.378 4.857 0 30 IJAC O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1ccc(OC(F)(F)F)cc1 1029300 UAOHDTLYWWAFPJ-UHFFFAOYSA-N 446.307 4.976 0 30 IJAC CCOC(=O)C(=CNc1cc(C(F)(F)F)ccc1NCc1ccccc1)C(=O)OCC 2160913 ZLPMFTVWKZMFEC-UHFFFAOYSA-N 436.430 4.740 0 30 IJAC O=C(O)c1ccc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)s1 725240845 IFOGOODWFNNKTB-UHFFFAOYSA-N 434.517 4.517 0 30 IJAC O=C(N[C@@H](C(=O)O)C(C(F)(F)F)C(F)(F)F)OCC1c2ccccc2-c2ccccc21 71790137 FXSAOUGHTCAKTA-OAHLLOKOSA-N 447.331 4.719 0 30 IJAC COc1cc(C(=O)NCCc2cn(Cc3ccccc3)c3ccccc23)cc(OC)c1OC 888088323 KVVFZDKJVQMQMV-UHFFFAOYSA-N 444.531 4.688 0 30 IJAC CCOC(=O)c1nnn2c1nc(N(Cc1ccccc1)Cc1ccccc1)c1ccccc12 1035530 LRZDXUGZGFYXTN-UHFFFAOYSA-N 437.503 4.661 0 30 IJAC CSc1n[nH]c(NC(=O)c2ccccc2Cl)c1S(=O)(=O)c1ccc(Cl)cc1 1037457 NDXYFINSNFDXLJ-UHFFFAOYSA-N 442.349 4.524 0 30 IJAC CCOC(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)[C@@H](C)CC)cc1 38806982 JDHFZULOTAYJRU-JTSKRJEESA-N 438.568 4.944 0 30 IJAC O=C(C[C@@H](Sc1ccc(C(F)(F)F)cn1)C(=O)O)c1ccc(Br)cc1 8648678 ZAXOMADODJCLLN-CYBMUJFWSA-N 434.233 4.681 0 30 IJAC CCN(CC)C(=S)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)cc1 1041770 QVCFIRASFZPHGH-UHFFFAOYSA-N 425.323 4.846 0 30 IJAC COc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1C 44321141 SVWDGESJFLRLLA-QHCPKHFHSA-N 431.488 4.538 0 30 IJAC COc1ccc(NS(=O)(=O)C=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1 2265279390 NUOYRBICUUYOHJ-UHFFFAOYSA-N 443.496 4.835 0 30 IJAC CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]12C 253497903 NWOUTDZVRWQQMQ-PVLNOBGISA-N 446.584 4.949 0 30 IJAC NS(=O)(=O)c1cccc(-c2ccc([C@@H]3Nc4ccccc4-c4nc5ccccc5n43)o2)c1 1032665 YOPUMWAZEOEHNZ-XMMPIXPASA-N 442.500 4.583 0 30 IJAC CC(C)NC(=O)n1ncc(S(=O)(=O)c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 1031968 ZXQSGOZIDCTQEC-UHFFFAOYSA-N 438.336 4.656 0 30 IJAC O=C(Nc1ccccc1)c1cccc2c1C(=O)OC2(c1ccc(O)cc1)c1ccc(O)cc1 59073511 USSFONGCMLYDIP-UHFFFAOYSA-N 437.451 4.812 0 30 IJAC Cc1nc(-c2nc(-c3c(C(=O)NN=Cc4ccc(Cl)cc4)noc3C)cs2)cs1 254382167 SYPWELLPQQIMOI-UHFFFAOYSA-N 443.941 4.956 0 30 IJAC CC(C)CCOC(=O)C1(C(=O)OCCC(C)C)CC2(COC(c3ccccc3)OC2)C1 4321919 XCKXNGXFYMQXNZ-UHFFFAOYSA-N 432.557 4.677 0 30 IJAC Cc1ccc([C@H](C)NC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12 220969425 GGYCEOGBOJBECJ-INIZCTEOSA-N 431.471 4.917 0 30 IJAC CCOC(=O)c1ccc2nc(C(F)(F)F)cc(N3CCN(Cc4ccccc4)CC3)c2c1 13466533 FBFQIOANIPGLHM-UHFFFAOYSA-N 443.469 4.753 0 30 IJAC CC[C@@H](C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)CCC2 38806922 RAKOHZISKCBGBK-VLIAUNLRSA-N 429.358 4.721 0 30 IJAC O=C(OCc1ccccc1)N1CCC[C@H]1[C@H](O)c1c[nH]c2ccc(Br)cc12 214474330 DJAZXBJEKMBZOK-VQTJNVASSA-N 429.314 4.765 0 30 IJAC COc1ccc(-c2cn3cc(C(=O)NN=Cc4ccccc4Br)ccc3n2)cc1 254289243 OOAZLVXITKOCTK-UHFFFAOYSA-N 449.308 4.536 0 30 IJAC O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)C(F)(F)Sc1ccccc1 20458533 IJTYFFBYPMOFBV-UHFFFAOYSA-N 425.810 4.667 0 30 IJAC CC1(C)O[C@H]2[C@H](O)C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1 503935996 HZWCKFPVWSCREB-CYXNTTPDSA-N 428.528 4.816 0 30 IJAC CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1[C@H](C(=O)OCC)CC2 1034627 SUJXBENNRMZWFQ-CYBMUJFWSA-N 436.917 4.815 0 30 IJAC O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1 102712860 XDVFKCZZXOGEMN-CZIWCDLHSA-N 438.402 4.795 0 30 IJAC CCCCCCOC(C)(OCCCCCC)c1ccc[n+](CCCS(=O)(=O)O)c1 147557659 SVGLXMOOHWRLAY-UHFFFAOYSA-O 430.631 4.619 0 30 IJAC CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1[C@@H](C(=O)OCC)CC2 1034628 SUJXBENNRMZWFQ-ZDUSSCGKSA-N 436.917 4.815 0 30 IJAC O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1 1048358 CSNVXFDZVXOEDI-UHFFFAOYSA-N 442.393 4.504 0 30 IJAC CC(C)(C)OC(=O)N[C@@H](COc1cncc(Br)c1)Cc1c[nH]c2ccccc12 199499644 LIKXKTWTVNLBOR-MRXNPFEDSA-N 446.345 4.840 0 30 IJAC COc1ccc(Oc2cccc(Cl)c2CNS(=O)(=O)c2ccc(OC)cc2)cc1 1024368 XWMQDEMIOBFXDJ-UHFFFAOYSA-N 433.913 4.628 0 30 IJAC Cc1ccc([C@@H]2SCC(=O)N2CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 33895637 AHRPIRMUYVNIFK-QHCPKHFHSA-N 445.028 4.596 0 30 IJAC CSc1sc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)c2c1C=CCC2 1038416 JYJHZPMIFAOAFI-UHFFFAOYSA-N 428.608 4.956 0 30 IJAC O=S(=O)(Nc1ncccc1OCc1cc(F)cc(F)c1)c1ccccc1C(F)(F)F 1043459 CCLIVZRVVGVPMM-UHFFFAOYSA-N 444.381 4.758 0 30 IJAC Fc1cccc(Cl)c1CN1CCN(CCCNc2nc(-c3ccccc3)ns2)CC1 20412740 QAHSTJXTEQBHBE-UHFFFAOYSA-N 445.995 4.617 0 30 IJAC C[C@H](CSC(=O)c1ccccc1)C(=O)N(CC(=O)O)C1CCC(c2ccccc2)CC1 38840686 NQVBKICYSIUWGA-HOHBBMLPSA-N 439.577 4.836 0 30 IJAC COc1ccc2c(c1)[C@@H](CCN1CCOCC1)[C@H](C)N2C(=O)c1cccc(Cl)c1Cl 1857797464 RBNMBONHKHXEKE-RDJZCZTQSA-N 449.378 4.857 0 30 IJAC O=C(Nc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1Cl 1024727 AHJBPPNJPAJRNX-UHFFFAOYSA-N 426.807 4.715 0 30 IJAC COC(=O)CC[C@@H]1C=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21 108647013 LLSIIEVWNXYWRY-OAHLLOKOSA-N 438.325 4.820 0 30 IJAC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)Nc1ccc2c(c1)OCCO2 1033472 NBEFPMGDZWNSSG-UHFFFAOYSA-N 449.937 4.566 0 30 IJAC c1ccc2sc(SNCCOCCNSc3nc4ccccc4s3)nc2c1 31319377 GQWNEBHACPGBIG-UHFFFAOYSA-N 434.637 4.816 0 30 IJAC O=C(N[C@@H](Cc1cc2ccccc2o1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320417 MLDUOSGHPGZBDO-QHCPKHFHSA-N 427.456 4.967 0 30 IJAC Cc1nc([C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)sc1C(=O)O 725240882 JPSVWAQAUCTXRD-OAHLLOKOSA-N 434.517 4.888 0 30 IJAC COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@H]1O[C@H]2[C@@H](C)[C@H]1C 238743929 RRQAIPQPPCAEHD-JARDSOJUSA-N 430.497 4.803 0 30 IJAC COc1cc(CC[C@@H](C)NC(=O)Cc2ccccc2)ccc1OC(=O)Cc1ccccc1 1037028 CTRZOBOJBKWDTQ-HXUWFJFHSA-N 431.532 4.523 0 30 IJAC CCOC(=O)c1c(Br)sc2c(C(=O)OCC)c(Br)sc12 143850854 YYWQGDHGDXQMFJ-UHFFFAOYSA-N 442.150 4.841 0 30 IJAC COc1ccc(C(=O)O)c2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 616578717 PQBVBJALIFPZNH-UHFFFAOYSA-N 429.472 4.701 0 30 IJAC Cc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccc(C(F)(F)F)cn3)c2C)cc1 1047965 SXUPYVFAWIYPQT-UHFFFAOYSA-N 427.473 4.610 0 30 IJAC COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccccc1-c1ccccc1C(=O)O)CC2 13465428 SWSSVDVZMCYWMI-MRXNPFEDSA-N 431.488 4.829 0 30 IJAC O=C(c1ccccc1)c1cccn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12369139 POGPEKWRRMDGHR-UHFFFAOYSA-N 447.356 4.994 0 30 IJAC Cc1ccc(SCCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 13469206 DTVXOJVKZDFFPL-UHFFFAOYSA-N 443.922 4.893 0 30 IJAC CCOC(=O)c1c(C)nn(-c2ncccc2NC(=O)Nc2cccc3ccccc23)c1C 1043797 GXIHCNDDQRIMPH-UHFFFAOYSA-N 429.480 4.858 0 30 IJAC COc1ccc(SCCc2nnc(SCC(=O)Nc3ccccc3)n2C2CC2)cc1 1032557 SQOUIVHBZGAQBO-UHFFFAOYSA-N 440.594 4.687 0 30 IJAC CCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)CC)cc1 38806983 JDHFZULOTAYJRU-VGOFRKELSA-N 438.568 4.944 0 30 IJAC COc1ccccc1C1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1 1048386 JHODSXFMIVKYOI-UHFFFAOYSA-N 434.608 4.757 0 30 IJAC O=C(CCSc1ccc(F)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13469217 AGRWHBCOEVZFRL-UHFFFAOYSA-N 447.885 4.724 0 30 IJAC O=C(CC1(n2cccc2)CCOCC1)NCCc1cn(Cc2ccccc2)c2ccccc12 888088308 JMFNUAJXSDXPHG-UHFFFAOYSA-N 441.575 4.746 0 30 IJAC Clc1ncnc2c1ncn2CCC(COCc1ccccc1)COCc1ccccc1 141942345 ALTXNWIRQFDGJU-UHFFFAOYSA-N 436.943 4.920 0 30 IJAC CCOC(=O)c1sc(SCc2ccc(Cl)cc2)c(S(=O)(=O)C(C)C)c1N 1037767 QNOIBYVSKASGRH-UHFFFAOYSA-N 434.004 4.635 0 30 IJAC O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1 1038424 XOCDDLPSKHQMFU-UHFFFAOYSA-N 431.379 4.565 0 30 IJAC Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)Nc1nnc(C2CC2)s1 8636666 NEZDNQINCCDIBF-UHFFFAOYSA-N 439.971 4.524 0 30 IJAC CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(C)c(C)c1)C(F)(F)F 3138673 ADKOVSREWAYIPZ-IBGZPJMESA-N 428.838 4.620 0 30 IJAC Cc1cc(C)cc(-c2c(O)[nH]c3cc(Cl)c(I)cc3c2=O)c1 141965907 ISENVIZXZILPMX-UHFFFAOYSA-N 425.653 4.776 0 30 IJAC COC(=O)CSc1cc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2Cl)cn1 1042969 QKNLZNIGLDPIPN-UHFFFAOYSA-N 439.242 4.925 0 30 IJAC COCCCNC(=O)c1ccccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2161259 KHRVDELBIGYESD-UHFFFAOYSA-N 448.363 4.743 0 30 IJAC CCCC[Sn](CCCC)(CCCC)c1cn(Cc2cccnc2)nn1 757180155 WAYWGOUCFAZPEA-UHFFFAOYSA-N 449.231 4.778 0 30 IJAC CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](F)[C@@H]1/C=C/[C@@H](O)C1Cc2ccccc2C1 38429163 NHXJEEIAJJWMNC-FUERGKQZSA-N 444.587 4.722 0 30 IJAC Nc1ccccc1S[C@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1=O 100206660 WDOKUYIVMBNRIB-FQEVSTJZSA-N 436.920 4.577 0 30 IJAC COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c(C(F)(F)F)s1 1033407 HVZFNNCAOYGFFL-LBPRGKRZSA-N 447.500 4.641 0 30 IJAC Cn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1ccc2ccccc2c1 1032561 DWAGOLWOLTWSCB-UHFFFAOYSA-N 431.517 4.772 0 30 IJAC C[C@H](C(=O)CC[C@@H](C)CO)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 28817821 GDKGOXUWEBGZBY-WQTURIIHSA-N 430.629 4.719 0 30 IJAC endogenous,in-man c1ccc(CO[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H](c4ccccc4)O[C@H]23)cc1 95921688 GEMVSYQPIKWCKT-QHGAMFFLSA-N 446.499 4.525 0 30 IJAC in-vitro CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Cl)cc1)C(F)(F)F 3138670 OTZHEGSEMXJUIX-QGZVFWFLSA-N 435.229 4.657 0 30 IJAC O=C1c2ccccc2-c2cccc(OCO)c2Cc2c(OCO)cccc2-c2ccccc21 207785790 VKCKKJCSWDTZSF-UHFFFAOYSA-N 438.479 4.813 0 30 IJAC CCOC(=O)[C@](O)(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F 3103333 OJNAVZCWIDOPQT-QGZVFWFLSA-N 436.213 4.559 0 30 IJAC Cc1nc(-c2cccnc2)nc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1Cl 19880026 XAWXNQLNCCZHKB-UHFFFAOYSA-N 448.880 4.631 0 30 IJAC Brc1sc(-c2sc(Br)c3c2OCCO3)c2c1OCCO2 39953821 WHJBQEONBIZKMX-UHFFFAOYSA-N 440.134 4.544 0 30 IJAC COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCC=Cc1ccccc1)=N2 2265279343 CDZDQXPZAMBJNI-OAQYLSRUSA-N 435.549 4.765 0 30 IJAC CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]12C 253497899 NWOUTDZVRWQQMQ-AZLIPWSYSA-N 446.584 4.949 0 30 IJAC CCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)CC(=O)O 111388257 LNOVYKOGIVPBAI-UHFFFAOYSA-N 428.658 4.743 0 30 IJAC CCOC(=O)C1CCN(c2ccccc2CN2CCC(c3ccccc3OC)CC2)CC1 8618244 FCMLZUDYCPQWJQ-UHFFFAOYSA-N 436.596 4.854 0 30 IJAC CN(C)Cc1ccc(CSCCNC(=O)Nc2ccc(OCc3ccccc3)cc2)o1 12340430 JFOFCEVGSZNSFZ-UHFFFAOYSA-N 439.581 4.975 0 30 IJAC CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(Cl)c1 111408001 XYVFLLFMYZLCTA-GHVJWSGMSA-N 448.863 4.596 0 30 IJAC CCOC(=O)c1sc(/[S@](C)=N/S(=O)(=O)c2ccccc2Cl)c2c1CCC=C2 13466339 JFVDKJPDYVYRJY-AREMUKBSSA-N 443.999 4.717 0 30 IJAC O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccnc1Oc1ccccc1 1036325 SPIAIZXRENUBJT-UHFFFAOYSA-N 443.425 4.982 0 30 IJAC Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 1033575 HXCSOZSSDXWMAF-UHFFFAOYSA-N 445.932 4.500 0 30 IJAC CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 5855409 JOLKBUSRBZYZEH-PYGYYAGESA-N 430.585 4.552 0 30 IJAC CCOC(=O)c1sc(/[S@@](C)=N/S(=O)(=O)c2ccccc2Cl)c2c1CCC=C2 6159982 JFVDKJPDYVYRJY-SANMLTNESA-N 443.999 4.717 0 30 IJAC O=C(Nc1ccc(OC(F)(F)F)cc1)OCCSC[C@H]1COc2ccccc2O1 8648485 KGNKQMMBYJKXGU-OAHLLOKOSA-N 429.416 4.707 0 30 IJAC COc1ccc(S(=O)(=O)Nc2ncccc2OCc2ccc(Cl)c(Cl)c2)cc1 1043440 BGQMBAQZSWYBMG-UHFFFAOYSA-N 439.320 4.777 0 30 IJAC O[C@@H](CSc1ccc(F)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 20421541 OMVPTGIFRBDWKQ-XMMPIXPASA-N 436.596 4.686 0 30 IJAC CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 4395053 LTNJGBXQUGXHQY-UHFFFAOYSA-N 425.529 4.787 0 30 IJAC O=C(O)c1ccccc1Sc1ccccc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2 12366806 IEUWYSKTODWTNP-UHFFFAOYSA-N 443.590 4.783 0 30 IJAC CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1 3875229 NYKCGQQJNVPOLU-RZUBCFFCSA-N 425.400 4.560 0 30 IJAC biogenic,in-man O=C(N[C@H](Cc1ccc2ncccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320780 SDOCAXUVRCYHEN-RUZDIDTESA-N 438.483 4.769 0 30 IJAC O=C(NC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccccc1 1042986 FLMWGWYDPRHHOW-UHFFFAOYSA-N 436.308 4.531 0 30 IJAC O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccc(Br)cc2F)CC1 4612991 VVXGLZQIZHJUFS-UHFFFAOYSA-N 440.744 4.981 0 30 IJAC O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(-c3ccccc3)sc21)c1cccs1 1036427 UQHWLHYXKUCLDU-UHFFFAOYSA-N 444.537 4.825 0 30 IJAC C[C@H](C(=O)CC[C@@H](C)CO)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 138669978 GDKGOXUWEBGZBY-IULNABHFSA-N 430.629 4.719 0 30 IJAC CCN(CC)C(=S)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)cc1F 1048803 AQVRBYVBFYEFOB-UHFFFAOYSA-N 443.313 4.985 0 30 IJAC C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136719233 GDKGOXUWEBGZBY-YYQBPSRXSA-N 430.629 4.719 0 30 IJAC COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc3c2OCO3)cc1 19318735 MNJNEWAYNJUODR-UHFFFAOYSA-N 446.547 4.839 0 30 IJAC O=C(OC[C@H]1CO[C@@](CBr)(c2c(Cl)cccc2Cl)O1)c1ccccc1 43771933 QIPVIAGUQMEWRE-SCLBCKFNSA-N 446.124 4.814 0 30 IJAC c1ccc(CO[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]3O[C@H](c4ccccc4)O[C@H]23)cc1 95921685 GEMVSYQPIKWCKT-KZPPUNKBSA-N 446.499 4.525 0 30 IJAC in-vitro CCOc1ccc([C@@H](NC(C)=O)c2cc(I)ccc2Cl)cc1 504630371 XJHYPTFRHMFOFJ-QGZVFWFLSA-N 429.685 4.569 0 30 IJAC O=C(CCSc1cccs1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13469263 CVXGZMNYSDUVOA-UHFFFAOYSA-N 435.924 4.646 0 30 IJAC Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1 1030009 CWTUEIUDMVRJOA-UHFFFAOYSA-N 433.936 4.680 0 30 IJAC C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H](O)C(=O)C(C)(C)O 33954580 LYVJVKJTSXESPC-AOFHKNOBSA-N 430.629 4.884 0 30 IJAC COc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(-c4ccc(O)cc4)cn-3c2=O)cc1 100138635 SXLZGYJKTPZGBI-UHFFFAOYSA-N 437.499 4.561 0 30 IJAC Cc1ccc(S(=O)(=O)Nc2ccccc2N2C(=O)c3cccc4cccc(c34)C2=O)cc1 1039018 BGRZHCUVFBDSBR-UHFFFAOYSA-N 442.496 4.750 0 30 IJAC O=C(NC(=O)c1cc(Br)cc(Br)c1)Nc1ccc(Cl)cc1 1046457 VBPPZEXWTGVOTJ-UHFFFAOYSA-N 432.499 4.827 0 30 IJAC O=C(Nc1ccc(OCc2ccccc2)cc1)OC[C@H]1CN(Cc2ccccc2)CCO1 20432120 PXGXYYDXQDUXFU-RUZDIDTESA-N 432.520 4.715 0 30 IJAC O=C(CCCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21 254402806 JVYSZPGLAQFWAX-UHFFFAOYSA-N 425.699 4.807 0 30 IJAC CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OC)n1Cc1ccc(C(=O)O)cc1 39960472 WMVXIRRGJUMLEZ-CPNJWEJPSA-N 438.549 4.833 0 30 IJAC CCc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C 142561978 JKQYFKFVXDZAJV-OAQYLSRUSA-N 445.918 4.835 0 30 IJAC O=C(Nc1ccccc1C(=O)NCCCn1ccnc1)Nc1c(Cl)cccc1Cl 8626572 RZFSZWCODMEYHA-UHFFFAOYSA-N 432.311 4.654 0 30 IJAC CCN(CCC[C@@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1ccccc1 33855905 XDSJQTAZRVHBOS-LJQANCHMSA-N 429.557 4.603 0 30 IJAC Cn1c(SCC(=O)C(C)(C)C)nnc1-c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1 1047884 LKWDNMHYFQBXNK-UHFFFAOYSA-N 443.592 4.871 0 30 IJAC O=C(C[C@H](Sc1ccc(C(F)(F)F)cn1)C(=O)O)c1ccc(Br)cc1 4612990 ZAXOMADODJCLLN-ZDUSSCGKSA-N 434.233 4.681 0 30 IJAC O=C(O)c1c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCCC3)c2)[nH]c2ccccc12 35997925 HFYOKXFTBGDLBE-UHFFFAOYSA-N 432.929 4.798 0 30 IJAC COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C 1031379 QEYNNLHNGUKILA-UHFFFAOYSA-N 441.709 4.698 0 30 IJAC O=C(NCCc1cn(Cc2ccccc2)c2ccccc12)c1ccc2c(c1)OCCCO2 888088267 CNOGHOXEWJFCIN-UHFFFAOYSA-N 426.516 4.823 0 30 IJAC O=C(c1cccnc1)N(Sc1ccccc1[N+](=O)[O-])Sc1ccccc1[N+](=O)[O-] 238790863 ONDMJDHDEBGFIE-UHFFFAOYSA-N 428.451 4.755 0 30 IJAC O=C(Nc1ccc(Cl)c(Cl)c1)C1=C(O)c2cc(Cl)ccc2S(=O)(=O)CC1 608343 ANOGOQXCGBMIJV-UHFFFAOYSA-N 432.712 4.732 0 30 IJAC in-man CN(C)c1cc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)oc(=O)c1Cl 3171177 MUBBMIAUOFQALI-UHFFFAOYSA-N 445.743 4.908 0 30 IJAC CC(C)(C)OC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)O)OC1(C)C 216132486 YESOFRKYZTYXBS-PMACEKPBSA-N 427.497 4.763 0 30 IJAC in-vitro O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)Nc1cccc(C(F)(F)F)c1 1039757 OKOLDVFHNINSAQ-UHFFFAOYSA-N 434.361 4.802 0 30 IJAC COc1ccc2c(c1)[C@H](CCN1CCOCC1)[C@H](C)N2C(=O)c1cccc(Cl)c1Cl 1857797462 RBNMBONHKHXEKE-DOTOQJQBSA-N 449.378 4.857 0 30 IJAC O=C1c2ccccc2C(=O)N1c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 12369114 BMOJIDBAPSJKCZ-UHFFFAOYSA-N 425.288 4.711 0 30 IJAC O=C(Cc1ccc(C(=O)O)cc1)N[C@H](c1ccccc1)c1ccccc1N1CCCCC1 596783 KLYSDWDGUUKBSX-AREMUKBSSA-N 428.532 4.823 0 30 IJAC O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(-c3ccccc3)sc21)c1ccccc1 1036429 YTUZAPQZJRELEP-UHFFFAOYSA-N 438.508 4.764 0 30 IJAC O=C(Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1)C1CCC1 1047092 NNXRWKMFVNCLMP-UHFFFAOYSA-N 449.317 4.944 0 30 IJAC CN(c1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 33607194 SFODNSZPSBNGLW-UHFFFAOYSA-N 442.151 4.948 0 30 IJAC CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C(=O)c1ccccc1C(=O)O 8636696 ZBQIXOOQBUNUOR-UHFFFAOYSA-N 443.455 4.784 0 30 IJAC O=C(Nc1ccc(OCc2ccccc2)cc1)OC[C@@H]1CN(Cc2ccccc2)CCO1 20432118 PXGXYYDXQDUXFU-VWLOTQADSA-N 432.520 4.715 0 30 IJAC C[C@@H](CSC(=O)c1ccccc1)C(=O)N(CC(=O)O)C1CCC(c2ccccc2)CC1 38840685 NQVBKICYSIUWGA-NLMOZGTASA-N 439.577 4.836 0 30 IJAC COc1cccc(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)o2)c1 1044624 GTBBCZHLSJKDQZ-UHFFFAOYSA-N 441.896 4.866 0 30 IJAC O=C(Oc1ccccc1N1CCOCC1)c1cccnc1Sc1ccc(Cl)cc1 1033375 VCCAIJWHOSMPGC-UHFFFAOYSA-N 426.925 4.942 0 30 IJAC CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(I)cn2)cc1 33606840 WSBOTHAZBPBGGW-CYBMUJFWSA-N 441.265 4.589 0 30 IJAC C[Sn](C)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 196006052 ANUPOLUZJODWKI-UHFFFAOYSA-L 437.087 4.943 0 30 IJAC O=C(Nc1ccccc1C(F)(F)F)N1CCCN(c2ncccc2C(F)(F)F)CC1 20405937 TXWTZGVDQBXEBO-UHFFFAOYSA-N 432.368 4.863 0 30 IJAC O=C(O)c1cc(Cl)c2c(c1Cl)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 38399983 HIEVPBKIDVGYJK-UHFFFAOYSA-N 445.210 4.671 0 30 IJAC C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C 86002768 YMUSGWGTHSRGHT-ZWSZIBEKSA-N 438.564 4.719 0 30 IJAC biogenic C[C@@H](C(=O)NN=Cc1cccn1-c1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1 254872646 QVHWACOHMNRQHW-CQSZACIVSA-N 446.385 4.538 0 30 IJAC O=S(=O)(NCCSCc1ccco1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 8674293 OJOZHSSJKJTOIP-UHFFFAOYSA-N 433.395 4.529 0 30 IJAC C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1ccccc1)[C@]1(O)C(C)(C)CCC[C@]21C 257686812 YMUSGWGTHSRGHT-DOZIGOIISA-N 438.564 4.719 0 30 IJAC biogenic Cc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1 1033478 ZYHIWKGAPILEBV-UHFFFAOYSA-N 435.958 4.899 0 30 IJAC CCCCCCCCCCCCNC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 114474845 XMTRPNRCHRGGDQ-NRFANRHFSA-N 434.577 4.793 0 30 IJAC CCN(CC)C(=S)Oc1c(Br)cc(Br)cc1Br 1036267 VDTGQKDZXUFVFD-UHFFFAOYSA-N 446.002 4.980 0 30 IJAC O=S(=O)(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)c1ccc(Cl)cc1 1033613 PUEPGYQDVCQJGW-UHFFFAOYSA-N 447.303 4.925 0 30 IJAC CC(C)(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 1045915 ZWYRTFKHWYWOIS-UHFFFAOYSA-N 431.627 4.968 0 30 IJAC COc1cc2c(cc1OC)[C@]1(C)N(CC2)C(C(=O)c2cccs2)=NN1c1ccccc1 12340751 GKSHNUKBCCZXHO-XMMPIXPASA-N 433.533 4.513 0 30 IJAC O=C(Cc1ccc(C(=O)O)cc1)N[C@@H](c1ccccc1)c1ccccc1N1CCCCC1 13884223 KLYSDWDGUUKBSX-SANMLTNESA-N 428.532 4.823 0 30 IJAC O=C1c2ccccc2C(=O)c2cc(CC=NOCc3ccccc3Br)ccc21 254699990 VZMJONIKGZOERV-UHFFFAOYSA-N 434.289 4.970 0 30 IJAC COC(=O)/C(=C\Nc1ccc(Sc2ccc(Cl)cc2)nc1)NC(=O)c1ccccc1 8629524 NXPGDYHHZIZXCS-XMHGGMMESA-N 439.924 4.743 0 30 IJAC O=S(=O)(c1cc(Br)c(Cl)s1)N1CCC(Cc2ccccc2)CC1 1028944 VERRFQGHTAFFHL-UHFFFAOYSA-N 434.808 4.807 0 30 IJAC COc1cc(CCc2cc[n+](C)cc2)ccc1Oc1ccc(CCc2cc[n+](C)cc2)cc1 38526495 RFVHVCOCVBNECA-UHFFFAOYSA-N 440.587 4.707 0 30 IJAC CON=CC(C(=O)Nc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(F)(F)F 254783824 YIHKZVINLLQFEP-UHFFFAOYSA-N 447.335 4.550 0 30 IJAC C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 140143056 YITJWEZFBDGHJV-SWXWTCIYSA-N 436.677 4.525 0 30 IJAC COc1ccccc1N1CCN(Cc2nc(-c3ccc(Br)cc3)cs2)CC1 13469265 CFIODOVQLFMJPS-UHFFFAOYSA-N 444.398 4.903 0 30 IJAC COc1ccc(Cc2nnc(SCC(=O)C(C)(C)C)n2-c2ccc(F)cc2)cc1OC 1033394 BIMIWWJAXCASPM-UHFFFAOYSA-N 443.544 4.722 0 30 IJAC Cc1nc(C(F)(F)F)ccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20421514 XTKZPBDFNZYMSX-UHFFFAOYSA-N 439.481 4.956 0 30 IJAC O=S(=O)(c1cc(Cl)ccc1Cl)n1ccc(-c2ccc(Br)s2)n1 1039832 POIIDRBVDKZWGJ-UHFFFAOYSA-N 438.155 4.918 0 30 IJAC Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 18191673 MHJCCIXRHSFRDJ-UHFFFAOYSA-N 429.870 4.915 0 30 IJAC CCCCCCOC(=O)CC(O)(CC(=O)OCCCCCC)C(=O)OCCCCCC 32150170 AMMPRZCMKXDUNE-UHFFFAOYSA-N 444.609 4.868 0 30 IJAC O=C(NN=Cc1ccc(F)cc1)c1ccc2nc(-c3ccc(Br)cc3)cn2c1 254395249 GYKKXKJKCBDNRJ-UHFFFAOYSA-N 437.272 4.667 0 30 IJAC O[C@H](CSc1ccc(F)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 20421542 OMVPTGIFRBDWKQ-DEOSSOPVSA-N 436.596 4.686 0 30 IJAC Cc1cc(NC(=O)[C@H](CSC(C)(C)C)NC(=O)OC(C)(C)C)cnc1Br 15042830 WKNVJKNYAQMORH-ZDUSSCGKSA-N 446.411 4.516 0 30 IJAC CCOc1ccccc1C(=O)NC(Nc1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F 1044154 GGSGGGCPGIMLIS-UHFFFAOYSA-N 436.352 4.757 0 30 IJAC O=C1C[C@H](Sc2ccc(Cl)cc2)C(=O)N1c1cc(F)c(Br)cc1F 1028003 DWZHXLZNELDFEI-AWEZNQCLSA-N 432.673 4.805 0 30 IJAC CC(C)COC(=O)c1ccc(CCN(C)Cc2ccccc2)cc1C(=O)OCC(C)C 219077906 UJQKOUKMYMQMSN-UHFFFAOYSA-N 425.569 4.987 0 30 IJAC CCOC(=O)c1nn2cc(-c3ccc(Br)cc3)c3c(OC)cc(OC)c1c32 44138236 PTTWXPJCUNIFKR-UHFFFAOYSA-N 429.270 4.549 0 30 IJAC CSc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 226813514 UBZZLJDGHXMDNA-QHCPKHFHSA-N 433.529 4.943 0 30 IJAC CC(C)C(=O)OCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 111492862 GNYGWUKVNULGTI-OCEACIFDSA-N 434.456 4.801 0 30 IJAC Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1cccnc1 1029665 BRDWUAMKSQKZRN-UHFFFAOYSA-N 425.208 4.516 0 30 IJAC CC1(C)[C@H]2CC[C@@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 100378475 DUALNALUQKUVMH-QXKQMHMISA-N 434.505 4.915 0 30 IJAC CC(=O)Nc1cccc(OCCCNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1 8618230 GMNFRAOTCOWMCO-UHFFFAOYSA-N 445.878 4.600 0 30 IJAC