smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1OC 839592 VDHYLJUOKQNBTB-UHFFFAOYSA-N 440.521 3.922 0 50 IHAA COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCC2)cc(Br)c1O 896477 STQIJGUENXZKNT-MRXNPFEDSA-N 439.306 3.619 0 50 IHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 999407 BUTVTMFODWBBTQ-WMLDXEAASA-N 436.438 3.759 0 50 IHAA CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1C(=O)c2ccccc2C1=O 1061022 FHSWLUVZNNHKEV-UHFFFAOYSA-N 438.461 3.728 0 50 IHAA Cc1cc2c(cc1C)N[C@@H](CC(=O)Nc1ccc(I)cc1C)C(=O)N2 1144159 HTRUEYAOVJDOPA-KRWDZBQOSA-N 449.292 3.978 0 50 IHAA COc1cc(COc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)cc(OC)c1OC 2482279 YHDYZOXFYCUOQL-UHFFFAOYSA-N 428.437 3.642 0 50 IHAA COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 2850934 YMXIZCACQHWWDO-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(Cl)cc1 3004155 IRGDHXCKKRDFOE-UHFFFAOYSA-N 447.409 3.809 0 50 IHAA CCOC(=O)c1ccc(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)cc1 4291170 PJDVADZLCNDWSM-UHFFFAOYSA-N 446.503 3.853 0 50 IHAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cn2)c1 10035139 UEXWLUKVUFYGLE-UHFFFAOYSA-N 441.294 3.602 0 50 IHAA COC(=O)CCCC(=O)N(CC1CCN(Cc2ccccc2C)CC1)C[C@H]1CCCO1 11661747 QSYIDJDDMVYXNS-HSZRJFAPSA-N 430.589 3.558 0 50 IHAA COc1ccccc1CCNCc1ccc(OC[C@@H](O)CN(C)Cc2ccccc2)cc1 12072591 CDDXVMVLXVRFPV-VWLOTQADSA-N 434.580 3.899 0 50 IHAA O=C([C@H]1CC12CCN(Cc1coc3ccccc3c1=O)CC2)N1CCc2ccccc2C1 12130972 AENRXNOIXJKLTR-HSZRJFAPSA-N 428.532 3.980 0 50 IHAA Cc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccn5)c(=O)c34)C2)cc1F 14978526 HWIGORGAKNVHPE-QGZVFWFLSA-N 434.540 3.996 0 50 IHAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)Cc1ccc(F)cc1 14995777 RRVMDEAGUQXWHC-UHFFFAOYSA-N 425.504 3.666 0 50 IHAA O=C(COc1ccc(Br)cc1)NC(=S)Nc1cc(C(=O)O)ccc1Cl 16266916 PWFSQNVRAFUPCS-UHFFFAOYSA-N 443.706 3.693 0 50 IHAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4ccccc4F)CC3)sc21 20616167 DIRYGTXJUSGOPN-UHFFFAOYSA-N 426.439 3.751 0 50 IHAA O=C(c1ccc(F)c(F)c1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777572 SHLDESHDAXWDKF-UHFFFAOYSA-N 436.422 3.751 0 50 IHAA COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)[C@@H]1C[C@@]13CCCc1ccccc13)CC2 432007062 LXUAQZJKURPLBU-ISJBWFOZSA-N 435.520 3.899 0 50 IHAA CCCCN1C(=O)C[C@H](C(=O)Nc2cc(-c3n[nH]c(C)n3)ccn2)[C@H]1c1ccc(OC)cc1 1450925060 DKXBVYSBYLGNBI-SIKLNZKXSA-N 448.527 3.512 0 50 IHAA COc1ccc(OC)c(CN(C(=O)c2cc(=O)c3cc(F)ccc3o2)c2cnn(C)c2)c1 1875257733 DMNAGBOZRUHQNT-UHFFFAOYSA-N 437.427 3.530 0 50 IHAA C[C@H]1NC(C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)=NN(c2ccccc2)C1=O 2325820438 WCBWYSSDECLPAL-CQSZACIVSA-N 445.350 3.913 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CC[C@@H](C)C2 723997 YYZIUMVIQKUMHB-GFCCVEGCSA-N 430.555 3.823 0 50 IHAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 1142851 LXNKZBGRYYQWDP-UHFFFAOYSA-N 438.524 3.602 0 50 IHAA Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3C(=O)C(=O)c3ccccc3)cc2)n1 11770891 KCLYVNMBSWVSTN-JOCHJYFZSA-N 430.508 3.692 0 50 IHAA Cc1ccc(-c2c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(Cl)c2)cc1 12461926 OPVTVXZNYFTTMR-UHFFFAOYSA-N 433.899 3.613 0 50 IHAA O=C1CN(Cc2cccc(F)c2F)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1 14747483 VLFMDQMZPYGLAK-JOCHJYFZSA-N 437.490 3.790 0 50 IHAA Cc1cc(C)c(S(=O)(=O)NNC(=S)Nc2ccc(Br)cc2)c(C)c1 17095736 GBRPVNALHPVIAF-UHFFFAOYSA-N 428.377 3.554 0 50 IHAA NC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 19898137 UVDLEGFIVZCIJK-QFIPXVFZSA-N 448.475 3.725 0 50 IHAA Cc1ccc(C)c(-c2cc3c(=O)n(CCNC(=O)Cc4ccccc4Cl)ccn3n2)c1 169775791 FDEKCPUPGZDAFL-UHFFFAOYSA-N 434.927 3.792 0 50 IHAA C[C@@H]1Cc2ccccc2N1C(=O)CN1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 170601547 LRSOLXZLLCJUDA-MRXNPFEDSA-N 434.458 3.846 0 50 IHAA Cc1nc(O)c(C(=O)N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)cc1Br 427895631 OIRGTUUGGMZEGF-JTQLQIEISA-N 433.228 3.551 0 50 IHAA C[C@@H](OC[C@H](O)CN1CCC(Oc2cncc(Cl)n2)CC1)c1ccc(Cl)cc1 778186664 UQENZRCXICGWMH-RHSMWYFYSA-N 426.344 3.765 0 50 IHAA Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccc4c(c3)nc(N3CCOCC3)n4C)C2)cc1 1506419074 WWHKMQLVSYPBGL-FQEVSTJZSA-N 448.567 3.650 0 50 IHAA CCN(c1ccccc1C)S(=O)(=O)NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819458 FSNKOOUGLGJZFE-DLBZAZTESA-N 437.359 3.749 0 50 IHAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(OC)cc2OC)cc1 862590 GEVFSCXMJQZUHK-HXUWFJFHSA-N 427.526 3.534 0 50 IHAA CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2F)c(Cl)c1 2853836 LHCHGWNFIUKSTO-UHFFFAOYSA-N 432.876 3.570 0 50 IHAA CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 4682187 RYASBUAWOODVLC-INIZCTEOSA-N 429.590 3.638 0 50 IHAA COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc3[nH]ccc3c1)CCO2 11872449 XTLUAXAKFUKRMW-QHCPKHFHSA-N 447.535 3.730 0 50 IHAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(C(=O)c2ccc(C(C)=O)s2)CC3)c1 12050597 AIZCAOLUVFJFSU-LJQANCHMSA-N 440.565 3.561 0 50 IHAA COc1ccc(-c2nc(CC(=O)N3CCC[C@H](c4nnc5ccccn45)C3)cs2)cc1 12391892 ACUFTXRQEPLJEF-KRWDZBQOSA-N 433.537 3.810 0 50 IHAA CC(=O)Nc1ccc(CN2CCc3c(cc(-c4cccc(C(C)=O)c4)c(=O)n3C)C2)s1 14531409 LEGNCZQSJKOSTF-UHFFFAOYSA-N 435.549 3.833 0 50 IHAA O=C(c1ccccc1)c1cc(Cl)ccc1-n1cnnc1CN1C(=O)c2ccccc2C1=O 39254031 PEKIJLFAGGYWKY-UHFFFAOYSA-N 442.862 3.948 0 50 IHAA CCOC(=O)c1csc(CCNC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)n1 170605395 QCGCVJDLJWMSPH-UHFFFAOYSA-N 436.493 3.738 0 50 IHAA O=C(N[C@H](CO)c1ccc(Br)cc1C(F)(F)F)c1ccc2c(c1)CCO2 225444650 ZYONWDKAAUFBIP-OAHLLOKOSA-N 430.220 3.866 0 50 IHAA O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 225759162 FAUADYRSRSQEFX-DFEHZGFQSA-N 428.554 3.714 0 50 IHAA CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 248378085 IOPQGWWDHDCOJZ-WTGUMLROSA-N 426.394 3.810 0 50 IHAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3ccncc3)CC2)N(C)C(=O)C2CC2)c1 299788364 UQEGVBCISGUDLK-UPXASZCJSA-N 447.579 3.822 0 50 IHAA Cc1nc2cc(Cl)ccc2cc1C(=O)N[C@H](C)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 1875316755 FMAWFXQKQXVVMJ-AUUYWEPGSA-N 433.936 3.951 0 50 IHAA CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1 582590 ZKDXRFMOHZVXSG-HNNXBMFYSA-N 432.912 3.931 0 50 IHAA in-vivo COc1ccc(OC)c(/C=C2\N=C(c3cccc(I)c3)OC2=O)c1 725783 IVMFRQTXPDLFSP-GDNBJRDFSA-N 435.217 3.653 0 50 IHAA Cc1cc(Cl)ccc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 1173488 GJIUMHPXATZBTM-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cccc(-c4nc(C)cnc4C)c3O2)cc1OC 12079932 NIJAWFNFDPUHSH-WAEYIKQSSA-N 445.519 3.911 0 50 IHAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1 12278399 BKQLOWCZRANMED-QHCPKHFHSA-N 449.576 3.617 0 50 IHAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(C[C@@H]1CC=CCC1)CC2 14880724 YHFIQEDVKMJJBA-GOSISDBHSA-N 440.515 3.567 0 50 IHAA COc1ccc(OC[C@H]2CCCN(C(=O)CC[C@@]3(Cc4ccco4)CCC(=O)N3)C2)cc1 14967720 VCNLPQOCVUPGEM-UQBPGWFLSA-N 440.540 3.577 0 50 IHAA Cc1nccn1CCC(=O)N1CCC[C@H](C(=O)Nc2ccccc2Oc2cccnc2)C1 15074270 FRFQBFJYVMACKQ-IBGZPJMESA-N 433.512 3.646 0 50 IHAA O=C(O)CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 17097368 VXNBFYZQFYAUFL-UHFFFAOYSA-N 431.297 3.988 0 50 IHAA CCOc1ccc(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1 19790222 BCIJOLJCVXGWBV-UHFFFAOYSA-N 433.346 3.571 0 50 IHAA Cn1c(CCNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)nnc1-c1ccccc1 444755096 DRSTXNCDLNTWPS-UHFFFAOYSA-N 440.429 3.659 0 50 IHAA CCc1cccc2c(C(=O)[C@@H](OC(=O)[C@@H](O)Cc3cnn(C)c3)c3ccccc3)c[nH]c12 786853325 JPWNUAZJJMAYPY-URXFXBBRSA-N 431.492 3.535 0 50 IHAA Cc1nc(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3Br)cc2)cs1 799599730 FVXOEYURLFGJDF-UHFFFAOYSA-N 437.340 4.000 0 50 IHAA COc1ccnc(C(=O)N2CCC3(CC2)CC(NC(=O)c2cccc4cccnc24)C3)c1F 1875326671 HQPPACFWLFZFAZ-UHFFFAOYSA-N 448.498 3.592 0 50 IHAA COC(=O)c1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cn1 2325820242 JARPNDAHPQVCIT-UHFFFAOYSA-N 429.325 3.619 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)CCCOc3ccccc3)CC1)OCC2 2356148393 UFTQAHJQVQEVCB-UHFFFAOYSA-N 425.525 3.953 0 50 IHAA CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 982797 FGGNPRRWNDHRLV-UHFFFAOYSA-N 430.526 3.518 0 50 IHAA CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 6391949 OOARFCPPSUHQEM-UHFFFAOYSA-N 448.552 3.625 0 50 IHAA CC(=O)N1CCC(Oc2ccc(Cl)cc2C(=O)N[C@H]2CC(=O)Nc3ccccc32)CC1 11843134 MCDFYELZMRMZIL-FQEVSTJZSA-N 441.915 3.543 0 50 IHAA COCc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)o1 12152467 GTYFYVNLOIYKPS-GOSISDBHSA-N 443.573 3.516 0 50 IHAA CS(=O)(=O)c1ncc(CN2CCCC[C@H]2c2nccs2)n1Cc1ccccc1F 12433267 RAZMCVBZNJNFOU-SFHVURJKSA-N 434.562 3.658 0 50 IHAA COc1cccc(CCN2C(=O)CC[C@@H]2CCNCc2cc3c(cc2Cl)OCO3)c1 12451312 WPLFTUWTVKYAGJ-GOSISDBHSA-N 430.932 3.791 0 50 IHAA CCC(=O)c1ccc(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 20419350 RZBKZNYVDFDGCS-FQEVSTJZSA-N 436.474 3.860 0 50 IHAA O=C(C(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1)c1ccccc1 55053351 PEQSYASNOFWUJZ-NRFANRHFSA-N 445.485 3.701 0 50 IHAA CC(C)(C)c1nc2c(Br)nc(I)c(C(=O)O)c2o1 66054171 FWYVLVKDZZLHKI-UHFFFAOYSA-N 425.020 3.586 0 50 IHAA in-vitro Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239121188 JMKRAVKMURHGES-WXDXSDFVSA-N 426.516 3.598 0 50 IHAA CC[C@@H](NC(=O)Nc1ccc(O[C@H]2CCN(C)C2=O)cc1C)c1ccc2c(c1)OCCO2 439910103 QLOAPSJROVKSMF-NQIIRXRSSA-N 439.512 3.649 0 50 IHAA CC(C)NS(=O)(=O)c1cccc(CNc2ccnc3cc(Br)cnc23)c1 475057818 IVIQHXDTIPPSDU-UHFFFAOYSA-N 435.347 3.691 0 50 IHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2cccc(Cl)c2)CCCN1 1875242439 TVADAOZBDRRLLT-NRFANRHFSA-N 427.976 3.732 0 50 IHAA COc1cccc(C(=O)[C@@H]2CCCN(Cc3coc(-c4cccc(-c5nn[nH]n5)c4)n3)C2)c1 1875341471 URNMTJBRSREIGZ-LJQANCHMSA-N 444.495 3.625 0 50 IHAA O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)N1CCCCC1 786419 PDBHGWIYXOXOHR-UHFFFAOYSA-N 448.610 3.703 0 50 IHAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2I)NC(=O)N1 951718 BLFKPOMAVXVYPH-QGZVFWFLSA-N 448.260 3.663 0 50 IHAA COc1ccccc1N(C[C@@H](O)COc1ccc(C)cc1)S(=O)(=O)c1ccccc1 1111276 NBEQLLCQSXMZBR-LJQANCHMSA-N 427.522 3.639 0 50 IHAA Cn1c(CCNC(=O)C2CCCCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 9408896 KJGKSHDMJZZWGG-UHFFFAOYSA-N 440.569 3.613 0 50 IHAA COc1ccc(CNCC2C3CC4CC(C3)CC2C4)cc1OC[C@@H](O)CN1CCCC1 11661905 YETQDFWLWNDBCK-AXXJUBEHSA-N 428.617 3.693 0 50 IHAA COCC1CCN(Cc2ccc(OC)c(OC[C@@H](O)CN3CCCCCCC3)c2)CC1 12429481 PANQYLMODJGFKU-QHCPKHFHSA-N 434.621 3.559 0 50 IHAA O=C(O)CCCC(=O)Nc1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1 13576943 HXUQPNVVKIJBQO-UHFFFAOYSA-N 428.441 3.866 0 50 IHAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(Cc2cccn2-c2ncccn2)C1 15075837 XPKNPRCXNJQSQP-RUZDIDTESA-N 434.540 3.882 0 50 IHAA CS(=O)(=O)c1ncc(CN2CCC[C@H](c3ccccc3)C2)n1Cc1ccccc1F 20998521 GETALRFPEDVHNQ-IBGZPJMESA-N 427.545 3.854 0 50 IHAA CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 170636967 TVVXSNKXYHGULA-AQNXPRMDSA-N 432.517 3.512 0 50 IHAA CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(-c3ccccc3)cc1)N1N=Cc3ccccc3[C@@H]21 249693941 OGSVCVZBYHYNOJ-FQUZAXHOSA-N 449.510 3.930 0 50 IHAA Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)cc2oc1=O 252694716 OUONAQFJFXQPST-KKUMJFAQSA-N 435.904 3.838 0 50 IHAA biogenic COc1cc(/C=C2/N=C3CCCCCN3C2=O)ccc1OCC(=O)N[C@@H]1CCCC[C@H]1C 253416533 JTUWAQPSQSJEBM-DEYZYAAPSA-N 439.556 3.925 0 50 IHAA COCCn1ccc2c(OCC(=O)Nc3ccc4c(c3)ncn4CCCN(C)C)cccc21 263588654 WTVQMVSMWVFTTH-UHFFFAOYSA-N 449.555 3.607 0 50 IHAA CC[C@@H](C)C(=O)C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2SC)C1 299760741 OUHRKGFRBNKZDG-OAHLLOKOSA-N 439.581 3.542 0 50 IHAA CNC(=O)c1cccc(OCC(=O)Nc2ccc(-c3ccc(OC)c(Cl)c3)cn2)c1 469900195 MTZQTKPVGLXSOM-UHFFFAOYSA-N 425.872 3.788 0 50 IHAA CC[C@@H](NC(=O)N1CCC(O)(c2ccccc2Cl)CC1)c1nnc2n1CCCCC2 765536321 HSPGZENOBPBRFW-GOSISDBHSA-N 431.968 3.802 0 50 IHAA CC(C)(C)OC(=O)N1CC(=CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)C1 1875254154 DRBPLLAZFZIHEL-NRFANRHFSA-N 435.524 3.530 0 50 IHAA C=CC(=O)N1CCC[C@H](C(=O)N2CCC(F)(c3ccccc3OC(F)(F)F)CC2)C1 1875372040 URTUNNPZYBASOB-HNNXBMFYSA-N 428.426 3.797 0 50 IHAA COC(=O)c1cc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cnc1C 2325820281 LYGRYVBNKHSWIX-UHFFFAOYSA-N 443.352 3.927 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1 674229 QJNBLRYJUOLEHU-UHFFFAOYSA-N 440.477 3.837 0 50 IHAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc(OC)c1OC 909686 OBZRZDWDXVSSIM-HXUWFJFHSA-N 441.553 3.761 0 50 IHAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(O)c1 1120060 LOIRRHRXFPCDFO-UHFFFAOYSA-N 437.492 3.894 0 50 IHAA CCOC(=O)Cc1csc(NC(=O)COc2ccc(CC)cc2Br)n1 1146731 YPKGARASMCPSOE-UHFFFAOYSA-N 427.320 3.591 0 50 IHAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)CCc2cn3ccccc3n2)C1 11753542 JCTSTXRXZVMWQI-AREMUKBSSA-N 449.551 3.908 0 50 IHAA CCOCc1cc(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)ccc1OC 12112387 XSXIIBOFGDFEOA-OAQYLSRUSA-N 445.648 3.777 0 50 IHAA COc1cc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)ccc1OCCC(C)C 13800597 QDMLZJRZPWRMEW-PDGQHHTCSA-N 427.551 3.861 0 50 IHAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cc3ccccc3cn1)CC2 14532124 YDXUGIHICCWICC-UHFFFAOYSA-N 446.429 3.759 0 50 IHAA CC[C@]1(C2CCN(Cc3cccs3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 14889530 BAVHJJBFYMKGCX-XMMPIXPASA-N 441.597 3.912 0 50 IHAA CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCCO3)sc(C(=O)N(CC)CC)c1C 16400478 PPDPQJDAIHPGDM-UHFFFAOYSA-N 446.525 3.739 0 50 IHAA CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@H]21 238766648 VMFMWORUCARLEW-PNFAOAAFSA-N 436.589 3.804 0 50 IHAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]1NC(=O)CC[C@H]1Cc2ccccc2NC1=O 239351912 AAMMBBSCMOHWGA-KALAIVBUSA-N 429.561 3.728 0 50 IHAA CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2nc(Br)sc2C2CC2)C1 253433130 SLYIYKUKHPONNR-YPMHNXCESA-N 428.396 3.940 0 50 IHAA Cc1c(C)[n+]([O-])c([C@@H](C2CCCCC2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587085 BYGGGGYCALORCC-FQEVSTJZSA-N 440.540 3.903 0 50 IHAA CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CCCC2 871634 ZNLPSZCGVVWDMT-UHFFFAOYSA-N 425.528 3.622 0 50 IHAA CC(C)(C)[C@@]1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(I)cc1 1212660 ICKKFJGUMFIJEE-AWEZNQCLSA-N 440.203 3.790 0 50 IHAA Cc1sc2nc(SCC(=O)NC[C@H]3CCCO3)n(-c3ccc(F)cc3)c(=O)c2c1C 9296397 KTLBNRDVNPTOLR-MRXNPFEDSA-N 447.557 3.590 0 50 IHAA CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cccnc1 9304336 OMGJEFPZOUHMJJ-UHFFFAOYSA-N 426.527 3.709 0 50 IHAA COc1ccc(CNCc2cccc(F)c2)cc1OC[C@H](O)CN(C)Cc1ccccc1 11874262 XLVQPRGYVUXYCG-XMMPIXPASA-N 438.543 3.996 0 50 IHAA CCOCc1cc(CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)ccc1OC 12112386 XSXIIBOFGDFEOA-NRFANRHFSA-N 445.648 3.777 0 50 IHAA O=C(CC[C@@H]1CCCN(Cc2ccc3ccccc3n2)C1)N1CCN(c2ccccn2)CC1 12308881 UDTUBQARCGIMDY-QFIPXVFZSA-N 443.595 3.971 0 50 IHAA CN1CCN(C(=O)CSc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1 19849602 REJFGHCHPMUBQG-UHFFFAOYSA-N 427.957 3.715 0 50 IHAA COc1cccc(-c2n[nH]cc2C(=O)N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)c1 20783323 QWCOMYQCGILVBC-GOSISDBHSA-N 434.496 3.573 0 50 IHAA COc1ccccc1[C@@H]1CN(CC(=O)N[C@H](C)Cc2cccnc2)Cc2ccccc2O1 39420649 YGEIJQILLAQVCE-CLOONOSVSA-N 431.536 3.773 0 50 IHAA O=C(Cn1cc2ccccc2n1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 96879109 BTZKPNWVSQZQRM-JOCHJYFZSA-N 437.975 3.503 0 50 IHAA Cc1csc([C@@H](NC(=O)C2=NOC3(CCN(C(=O)OC(C)(C)C)CC3)C2)C2CC2)n1 170595800 FYCGEBMDGXMNKP-INIZCTEOSA-N 434.562 3.565 0 50 IHAA O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239025488 BRUQSFDXZJCSQY-NQNIXMJNSA-N 446.934 3.943 0 50 IHAA O=C(NCc1ccco1)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCC2 239203413 SISLPRPSHIFJOM-RPLLJCPNSA-N 440.521 3.611 0 50 IHAA Cc1cc(C)c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)[nH]1 299781771 FBCUNRBYMMPPAE-JOCHJYFZSA-N 449.595 3.738 0 50 IHAA O=S1(=O)CC[C@H](c2nnc(N3CCC[C@@H]3c3ccccc3)n2Cc2cccs2)C1 461506601 JUGSGCXMKIQVQG-PKOBYXMFSA-N 428.583 3.632 0 50 IHAA O=C([C@@H]1C[C@]12CCc1ccccc12)N1CCCN(C(=O)[C@@H]2C[C@]23CCc2ccccc23)CC1 487576752 QDUCXEXBHCBVGY-NSIYGSDQSA-N 440.587 3.856 0 50 IHAA C[C@H]1c2ccc(F)cc2CCN1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 737700123 YBZOOZIYYNSOHU-YHAMSUFESA-N 445.494 3.892 0 50 IHAA CC1=C(CCN2C[C@@H]3[C@H](CNC(=O)C4CCOCC4)[C@H]4CC[C@]3(C2)O4)C(C)(C)CCC1 1704301182 NYDPONNUDHKSGH-KUZKVMKQSA-N 430.633 3.925 0 50 IHAA C[C@@H](NCC1CCCCC1)[C@H](O)C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 1875316365 LFZAWSUZAGFSQQ-HRFSGMKKSA-N 447.623 3.820 0 50 IHAA O=C(Nc1cc2c(cc1NC(=O)c1cncc3cnccc13)OCCO2)c1cccs1 2325839666 ASEVIDHWYHWHEE-UHFFFAOYSA-N 432.461 3.967 0 50 IHAA Cc1nc(CN2CCN(C(=O)N[C@H]3CCCN(c4ccccc4Cl)C3)CC2)cs1 465998055 ZVELQSJIDSLDSD-KRWDZBQOSA-N 434.009 3.601 0 50 IHAA O=C1C[C@H](C(=O)N(c2ncccn2)C2CCCCC2)CN1c1ccccc1Br 170607593 WVBYMNAORGGIBG-HNNXBMFYSA-N 443.345 3.958 0 50 IHAA C[C@@H]1C[C@]2(CCO1)CN(C(=O)c1ccc3c(c1)C[C@H](c1ccccc1)OC3=O)C[C@@H](C)O2 797584959 AKHKYNFRFFXANA-JJMBJGOUSA-N 435.520 3.939 0 50 IHAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCCCCCC1 12049593 DVCSASJXQHJOJX-VWLOTQADSA-N 437.515 3.600 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2ccc(C)s2)C1 12073367 XLRHTXNZFRTENP-HXUWFJFHSA-N 429.630 3.981 0 50 IHAA CC(=O)c1ccc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)s1 12079464 GGOUVXAGTMQUBH-INIZCTEOSA-N 425.485 3.897 0 50 IHAA COc1cccc(C[C@@]2(C3CCN(Cc4cc(C)c(C)cc4C)CC3)NC(=O)N(C)C2=O)c1 14889579 PDEVUFQDERKBPW-MHZLTWQESA-N 449.595 3.996 0 50 IHAA Cc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 2873014 ZICBQCPOIQMQPT-UHFFFAOYSA-N 438.549 3.694 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 15070661 MZKIXUIVJQJUNW-KAYWLYCHSA-N 443.547 3.968 0 50 IHAA O=C(COc1ccc(Br)cc1Cl)NC(=S)N1CCc2ccccc21 676722 MUGYDDVBSUJQOX-UHFFFAOYSA-N 425.735 3.945 0 50 IHAA aggregator C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1)c1ccccc1 1139459 GGFMLJSWVJEBFY-SFHVURJKSA-N 430.570 3.944 0 50 IHAA Cc1cccnc1NC(=S)NC(=O)c1cc(I)ccc1Cl 1183128 FZABEMNPZMNFNR-UHFFFAOYSA-N 431.686 3.775 0 50 IHAA O=C(O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1I 2833305 YVQBBECXINIMGX-NTEUORMPSA-N 427.625 3.800 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1CC(C)(C)OC2 2476675 HIQUIXTUNZZPLW-NWDGAFQWSA-N 441.933 3.948 0 50 IHAA O=C(c1cn2cccnc2n1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857726596 YTXKOPBFABPLQI-JOCHJYFZSA-N 447.583 3.831 0 50 IHAA O=C(O)Cc1ccc(OC[C@H](O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 1857783580 ZNMSOXXVZIUCMA-GOSISDBHSA-N 447.487 3.592 0 50 IHAA CS(=O)(=O)N1CCN(C(=O)C2(c3ccccc3C(F)(F)F)CC2)Cc2ccccc21 2325748875 FDIRDGVZTXIQKK-UHFFFAOYSA-N 438.471 3.545 0 50 IHAA Cc1cc(F)cc(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@]3(C)CCc4ccccc43)CC2)c1 2332238380 PYPCGKKAGLNGRA-XJFCNFDWSA-N 442.556 3.879 0 50 IHAA CCCN1CCC[C@@]2(CCCN2Cc2cccc(OCCCCN3CCOCC3)c2)C1=O 2356166646 GZGAQCNDEONTQU-AREMUKBSSA-N 443.632 3.545 0 50 IHAA COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 9510856 DBAUVEXOPDBPBZ-UHFFFAOYSA-N 445.519 3.675 0 50 IHAA FC(F)(F)c1cccc(Cc2noc(CN3CCN(CCOc4ccccc4)CC3)n2)c1 20911121 ZVWSHMINVALWHJ-UHFFFAOYSA-N 446.473 3.876 0 50 IHAA COCCN(C)Cc1ccc2c(NC(=O)Cc3cccc(C)c3)c(C(=O)OC)sc2n1 64137125 VVWAXHRFNSQULC-UHFFFAOYSA-N 441.553 3.651 0 50 IHAA CSc1cccc(NC(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)c1 65364185 HHUFXXARUBDPRD-UHFFFAOYSA-N 426.590 3.851 0 50 IHAA CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1 253413337 UNRDOZKYCUNGRA-QFIPXVFZSA-N 432.524 3.855 0 50 IHAA biogenic COc1ccc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)c(OC)n1 11813502 XPAJVGUMYHHAIE-UHFFFAOYSA-N 431.964 3.779 0 50 IHAA COc1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CCCc2cccs2)C3)nn1 12097122 AASDLQXMQCIOHI-MRXNPFEDSA-N 427.501 3.795 0 50 IHAA O=C(c1cccs1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 14995266 YVECUTYOCOLNAN-UHFFFAOYSA-N 437.565 3.697 0 50 IHAA CC(C)(C)C(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 7283686 BKWGQWLHTRHTGG-UHFFFAOYSA-N 425.495 3.639 0 50 IHAA O[C@@H]1CN(Cc2cnc3c(-c4ccccc4)cnn3c2)C[C@H]1Cc1ccnc2ccccc12 1857715058 ZDZVVEZWLJMDHV-ATIYNZHBSA-N 435.531 3.980 0 50 IHAA CS(=O)(=O)N1CCC(CC(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)CC1 1292819772 FRVVVKMRCGOZLK-UHFFFAOYSA-N 435.977 3.952 0 50 IHAA O=C([C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C1(F)F)N1CCC([C@H]2CCCN(c3ccncn3)CC2)CC1 1875338218 PXYMUQOIOHUJSH-UKNFOEBPSA-N 430.543 3.859 0 50 IHAA CCc1c(-c2csc(N3CCN(Cc4cc5n(n4)CCC5)CC3)n2)[nH]c(C)c1C(C)=O 1875372973 QTSDUYIGCSGKDS-UHFFFAOYSA-N 438.601 3.677 0 50 IHAA Cc1ccccc1CN(CC(=O)Nc1cc(Cl)ccc1-c1nn[nH]n1)Cc1ccccn1 1875340766 QNSPWVPJAFLJJB-UHFFFAOYSA-N 447.930 3.864 0 50 IHAA CCN(CC)C(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1 27642164 CDQCYBXRNLOTSU-JATUTAOYSA-N 443.628 3.879 0 50 IHAA in-vitro O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCO2 1066521 KPOFMIZKOYFONG-UHFFFAOYSA-N 443.503 3.673 0 50 IHAA Cc1cc(C(F)(F)F)nn1CCCNC(=S)Nc1ccn(Cc2ccccc2F)n1 2728130 QTQWPLWIMXULLS-UHFFFAOYSA-N 440.470 3.971 0 50 IHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 2754305 BUTVTMFODWBBTQ-YOEHRIQHSA-N 436.438 3.759 0 50 IHAA CCCNC(=O)c1c(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)cnn1C 2799771 QGCRTPVTYAQHOQ-UHFFFAOYSA-N 432.524 3.880 0 50 IHAA CCN(CC)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 2959772 YAGZDUPZZLGYHX-UHFFFAOYSA-N 439.375 3.821 0 50 IHAA CC(C)(C)SCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 2990977 OVBTYJLKHXCXSW-UHFFFAOYSA-N 446.944 3.773 0 50 IHAA C[C@H](NC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1)c1cccs1 11816187 QNBXEFFPHMQXRE-ZDUSSCGKSA-N 442.990 3.695 0 50 IHAA Cc1n[nH]c(C)c1CNC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 11878470 FWAVDTDJIQMTEX-IBGZPJMESA-N 430.556 3.505 0 50 IHAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCCCCCC1 12049589 DVCSASJXQHJOJX-RUZDIDTESA-N 437.515 3.600 0 50 IHAA COc1ccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)o1 12299035 GFBNZOSOSMWJNQ-MRXNPFEDSA-N 426.498 3.749 0 50 IHAA C[C@@H](NC(=O)c1cccc(Cl)c1)c1nnc(SCC(=O)Nc2ccccc2)n1C 12383997 YOUQGZZYVHMNRN-CYBMUJFWSA-N 429.933 3.690 0 50 IHAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)Cn2nc(Cl)ccc2=O)C1 12387345 NNSLAENTDWIPPU-HXUWFJFHSA-N 435.911 3.685 0 50 IHAA O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 13153893 KAKFAFXXABZTRD-UHFFFAOYSA-N 434.366 3.976 0 50 IHAA CC[C@@H](NC(=O)c1nn(C)cc1I)C12CC3CC(CC(C3)C1)C2 13958815 FSMKRVYULQIMFH-CHGJFTSJSA-N 427.330 3.750 0 50 IHAA C[C@@]1(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1(Br)Br 17096739 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425.920 3.849 0 50 IHAA Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101697367 RWHAZCDYHFVEAZ-BNBDDXAPSA-N 437.721 3.547 0 50 IHAA CC(C)(NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1CC1 138232160 XJQSVBZBGZBJDP-NRFANRHFSA-N 436.508 3.673 0 50 IHAA CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CCS(=O)(=O)C3)c2C(=O)OC(C)(C)C)C1 170607584 GCUPJYBUWHDRGZ-STQMWFEESA-N 427.588 3.592 0 50 IHAA CCC[C@H]1CCc2nc(NC(=O)[C@](C)(O)Cn3ccc4sccc4c3=O)sc2C1 225443563 JCRSPHFXJZBRLU-YEJXKQKISA-N 431.583 3.814 0 50 IHAA COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc2C)c1 239433682 YHRFHSKJRRFPRY-PYSZQBSGSA-N 442.515 3.661 0 50 IHAA COCCn1ccc2c(OCC(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)cccc21 263587305 FIHDYCGUBQJXQI-IBGZPJMESA-N 435.528 3.613 0 50 IHAA CC(C)n1ncc2c(C(=O)Nc3ccc(-n4nccn4)nc3)cc(-c3cccs3)nc21 933148594 BNDHLALVXSWFNW-UHFFFAOYSA-N 430.497 3.969 0 50 IHAA C[C@@H]1CCN(C(=O)c2cccc3c[nH]nc23)C[C@H]1CNC(=O)c1ccc2cnsc2c1 2325823838 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COc1ccc(C[C@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 15070659 MZKIXUIVJQJUNW-SVBPBHIXSA-N 443.547 3.968 0 50 IHAA COC(=O)c1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 100560662 BCKDXLFNLQTRJW-HXUWFJFHSA-N 448.500 3.630 0 50 IHAA COc1ccc2ncc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(O)c2c1 263586002 OULYZZYARDNUQB-XZUXRINTSA-N 433.552 3.984 0 50 IHAA biogenic O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)c1ccc(-c3ccco3)cc1)CC2 299761880 YUZDVWZRTQDKSA-JOCHJYFZSA-N 429.520 3.943 0 50 IHAA CCn1nc(C)c([C@@H](C)NC(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)c1C 823593397 MREXRVKLZWUOAM-MRXNPFEDSA-N 425.554 3.985 0 50 IHAA O=C1C[C@H](N(Cc2ccco2)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccc(F)cc1 1442476 HCMGRINMJOJQMR-IBGZPJMESA-N 425.391 3.924 0 50 IHAA O=C(Nc1ccc2c(c1)OCO2)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1 2861529 GJYVSYVNHXFQLB-UHFFFAOYSA-N 444.896 3.800 0 50 IHAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1 3666288 DVNXGFYAPBSIBY-UHFFFAOYSA-N 438.977 3.960 0 50 IHAA 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TYDDPYRQPNRDPW-UHFFFAOYSA-N 438.943 3.530 0 50 IHAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)cc2OC)cc1Br 1172520 ISWOOWLTCDADPY-UHFFFAOYSA-N 439.331 3.992 0 50 IHAA COc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc(OC)c1 1194693 LGXUXLGISPVNJG-SXGWCWSVSA-N 435.217 3.653 0 50 IHAA CC(C)(C)OC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2560014 PKAUMAVONPSDRW-IBGZPJMESA-N 426.469 3.503 0 50 IHAA biogenic Cc1cc(C)cc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 2979266 NRNBODJSUGUEQH-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA Cc1nc(C)c(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)s1 11754231 IIRKUXPHEZJGBJ-LJQANCHMSA-N 432.609 3.815 0 50 IHAA O=C(COc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2cccc(Cl)c2)C1 11784052 RZEMRRMBLQSMTR-KNQAVFIVSA-N 426.944 3.801 0 50 IHAA O=C(c1ccccc1N1CCOCC1)N1CCC[C@](CO)(Cc2cccc(Cl)c2)C1 11937138 WGAHGIHWKTXKID-DEOSSOPVSA-N 428.960 3.634 0 50 IHAA Cc1nc([C@H](C)NC(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4ccsc4)nc3C2)cs1 11964115 RJIZVZOZHDIXNY-CABZTGNLSA-N 446.579 3.844 0 50 IHAA COCc1ccc(CN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)o1 12055677 FSIKBXDOGYDSKQ-UHFFFAOYSA-N 433.622 3.512 0 50 IHAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC[C@@H]1Cc2cccc(-c3cnccn3)c2O1 12078486 WZCLLSOLVDHFIE-NRFANRHFSA-N 439.519 3.609 0 50 IHAA COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(NS(=O)(=O)c2ccccc2Cl)c1 12151604 WMDPUPVBWGKJQR-UHFFFAOYSA-N 438.933 3.590 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc4nonc4c3)C2)c(OC)c1 12571184 GMVZKVCEJQZJLL-QGZVFWFLSA-N 438.528 3.549 0 50 IHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccs2)cc1OCC1(C)COC1 14976344 KCADHQZABPPNDI-GOSISDBHSA-N 431.554 3.993 0 50 IHAA O=C(NCc1cccnc1)C1CCN(C2CCN(Cc3ccc(Cl)s3)CC2)CC1 15068124 SDJJLYAWJSLZRG-UHFFFAOYSA-N 433.021 3.789 0 50 IHAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(Br)cc2)c(C(N)=O)c1C 16676422 DPEODMATMRMPAG-RMKNXTFCSA-N 437.315 3.747 0 50 IHAA COc1cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC 19549550 VAVAUBPUWOSJHM-UHFFFAOYSA-N 438.446 3.689 0 50 IHAA COc1cc(OC)c(OC)cc1CN1CCN(Cc2ccccc2Br)CC1 19781880 CSBKTAPQWMQZNF-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA O=C1N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 169688936 OIZHACYCJSJBLX-VBQJREDUSA-N 432.320 3.809 0 50 IHAA C[C@H](NC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1)c1ccccc1 169760239 QLBILUDAKAWVAN-SFHVURJKSA-N 426.520 3.914 0 50 IHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)C[C@H]2COc3ccccc3O2)nc1 248137278 RYEIBLYNYQIXKD-IBGZPJMESA-N 439.537 3.573 0 50 IHAA O=C1C[C@H](C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCc3ccccc3C2)c2ccccc21 299761992 CQLRFYQFDJMFJT-XZOQPEGZSA-N 428.532 3.570 0 50 IHAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ocnc3C)CC2)N(C)Cc2ccccn2)c1 299780119 IHPKIBSPAOUCGS-DEOSSOPVSA-N 448.567 3.982 0 50 IHAA COc1ccccc1CCCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n[nH]2)o1 1506408705 OOYYDSACAUNKPD-UHFFFAOYSA-N 429.420 3.608 0 50 IHAA O=C(c1ncc(F)cc1F)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857671677 WXSVHPZAHKOVJV-IBGZPJMESA-N 443.494 3.598 0 50 IHAA NC(=O)[C@H](OC(=O)CS[C@H](c1ccccc1)c1ccc(Cl)cc1)C1CCOCC1 1875262869 WOXUHNUYVSWCEZ-NHCUHLMSSA-N 433.957 3.986 0 50 IHAA Cc1ccc(N2C(=O)N[C@](C)(c3ccc(C(F)(F)F)cc3)C2=O)cc1C(=O)NC1CC1 1875335131 SWQWYBFBEUCHLH-OAQYLSRUSA-N 431.414 3.878 0 50 IHAA O=C(N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)C(=O)N(CCO)CCc1ccccc1 1875338615 DVGPCBDKSGCOSD-LEWJYISDSA-N 448.485 3.521 0 50 IHAA O=C([C@@H]1C[C@@H]1F)N1C[C@@]23CCC[C@@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360434 HTKWRXOVEXCTFR-RWVXUKFWSA-N 443.526 3.869 0 50 IHAA CC(C)n1cc([C@H]2C[C@@H]2C(=O)N[C@@H]2CCN(C(=O)c3ccc(-c4ccccn4)o3)[C@@H]2C)cn1 2325829451 KLBIHESXSGFNPI-RSPOEFSDSA-N 447.539 3.642 0 50 IHAA CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1 624262 POGTYBBOSRFZFJ-UHFFFAOYSA-N 449.985 3.889 0 50 IHAA COc1cc(C(=O)N2CCC(C(=O)Nc3cccc(C)c3C)CC2)cc(OC)c1OC 784031 VFOIROJQBMXROG-UHFFFAOYSA-N 426.513 3.820 0 50 IHAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccncc1 1075492 HNGGODBZEGPILW-JOCHJYFZSA-N 437.293 3.852 0 50 IHAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)/C=C/c1ccco1 11816266 BVLMHYKBILGVRJ-ZHACJKMWSA-N 435.612 3.953 0 50 IHAA COCc1c(C(=O)N(C)C[C@@H](O)c2ccccc2)c(=O)cc(C)n1CCCc1ccccc1 11841547 MZFFTLWPQWIRJQ-RUZDIDTESA-N 448.563 3.742 0 50 IHAA C[C@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2 11881589 QHFDSGIEBYSPAJ-SFHVURJKSA-N 431.540 3.716 0 50 IHAA CC(=O)Nc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)c1 12862524 RKROIFVGXKNDPC-INIZCTEOSA-N 438.915 3.809 0 50 IHAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCCc3cnccn3)CC2)cc1 14994868 SAVSURIOOLEVSQ-UHFFFAOYSA-N 429.568 3.849 0 50 IHAA CN1CCN(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C[C@H]1c1ccccc1 20999221 JRBFUWSVVMYOED-VWLOTQADSA-N 447.579 3.595 0 50 IHAA CCCCc1ccc(NC(=O)Cn2ccn3nc(-c4ccccc4)c(CO)c3c2=O)cc1 169752544 UWFSNSGTTWGPGH-UHFFFAOYSA-N 430.508 3.637 0 50 IHAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC(O)(c3scnc3Br)CC2)s1 225489205 RSTUPQXNTUQBMX-NEPJUHHUSA-N 427.389 3.889 0 50 IHAA Cc1cccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@H]3C2=O)c1C 227233742 NRXABIVYYLKARO-OZAHESQGSA-N 449.938 3.696 0 50 IHAA O=C([C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 474425133 DUTPHCNFOLRNSO-TVFDMOBCSA-N 442.485 3.848 0 50 IHAA Cc1ccc([C@@H](CNC(=O)c2c(C)nc3ccc(Br)cn23)N2CCCC2)o1 475529885 UFAQIWACRUSRNY-MRXNPFEDSA-N 431.334 3.874 0 50 IHAA C[C@H](CNC(=O)[C@@H](C)OC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)c1ccccc1 740375901 FKUZQCKFFJSJCQ-HUUCEWRRSA-N 446.429 3.751 0 50 IHAA CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCCCCC2)s1 1118111 GOYKMYZMOFFBBL-UHFFFAOYSA-N 442.628 3.848 0 50 IHAA CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 12054237 KDHAHEPEUAVDOH-FQEVSTJZSA-N 429.538 3.960 0 50 IHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccccc1C)c(=O)n2-c1ccccc1 12463060 IEYZKWDXHKUSIU-UHFFFAOYSA-N 441.487 3.568 0 50 IHAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCc1nc3ccccc3s1)CC2 14733585 CVQIPGSRFHPUFV-SFHVURJKSA-N 445.592 3.949 0 50 IHAA CCn1cc(CN2CCc3c(cnc(C)c3CNC(=O)/C=C/c3ccccc3F)C2)c(C)n1 20324802 BQIQKXXKZXUNCX-MDZDMXLPSA-N 447.558 3.942 0 50 IHAA CCc1cc(C(=O)NC[C@@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)no1 20905752 HPRREZSJDXZRII-AWEZNQCLSA-N 430.917 3.803 0 50 IHAA CC(C)(C)OC(=O)N1CC[C@@H](COc2cnc(Cl)c(I)c2)C1 38534078 YNHFHKOVLUOVIG-SNVBAGLBSA-N 438.693 3.975 0 50 IHAA in-vitro COc1ccc(-c2nc(CN(Cc3cccnc3)C[C@@H]3CCC(=O)N3)c(C)o2)c(C)c1C 55575952 FHBFYFIMFNFHKU-FQEVSTJZSA-N 434.540 3.951 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc5ccccc5c4)CC3)ncn2)n1 65363725 DBACNSRJKAIWEA-UHFFFAOYSA-N 427.512 3.786 0 50 IHAA COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 248382274 WJGNMVSIQBRJAI-UTKZUKDTSA-N 440.540 3.879 0 50 IHAA CC(=O)N1CCc2cc(C(=O)N3CCC[C@H](NC(=O)c4ccc5ccccc5c4)C3)ccc21 446638513 ODFDOHLMTHFYOY-DEOSSOPVSA-N 441.531 3.783 0 50 IHAA O=C(C[C@@H]1CCCN1C(=O)c1ccc(Cl)c(N2CCNC2=O)c1)c1ccc(F)cc1 448435830 BRBODVANPOFMCI-KRWDZBQOSA-N 429.879 3.886 0 50 IHAA NC(=O)c1ccc(NC(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)c(F)c1 475695645 JELAVGBLKCJRSA-HXUWFJFHSA-N 435.434 3.976 0 50 IHAA O=C1Cc2cc(CNC(=O)N[C@H]3CCCc4ccc(Br)cc4C3)ccc2N1 1857530133 MGTPIYPHYZKNRJ-SFHVURJKSA-N 428.330 3.691 0 50 IHAA C=CC(=O)N(C)c1ccc(C(=O)N2CCN(c3cccc(Br)c3)CC2)cc1 1875373643 JDROTVBHVATRJG-UHFFFAOYSA-N 428.330 3.560 0 50 IHAA C[C@@H](c1ccccc1F)S(=O)(=O)NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819635 LIEHRGIPGHYKMQ-KNXALSJPSA-N 426.307 3.899 0 50 IHAA O=C(c1cccs1)N1CCC[S@](=O)(=NC(=O)C2(c3cccc(Cl)c3)CC2)CC1 2332238980 SLBNVUVQROFHHB-MUUNZHRXSA-N 436.986 3.974 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 951583 MCGURSLZGWGBEQ-QWHCGFSZSA-N 440.521 3.673 0 50 IHAA CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)cc1 3635185 PWJQFTBYRJJKDM-XDJZYPBNSA-N 439.467 3.721 0 50 IHAA COc1ccc(-c2nc(SCCOc3ccccc3Cl)n3[nH]c(=O)cc3n2)cc1 8619483 YFYKBMMFFACWFV-UHFFFAOYSA-N 428.901 3.918 0 50 IHAA aggregator CCCC[C@H]1CN(CCNC(=O)c2cn(C)c3ccccc3c2=O)Cc2ccccc2O1 11870406 NJELUENFERWZCM-FQEVSTJZSA-N 433.552 3.722 0 50 IHAA COc1ccc([C@@]2(CC(=O)NC[C@@H](C)c3ccccc3)CC(=O)N(C3CCCC3)C2=O)cc1 12097741 LLQUHOVKFXQPIY-XHCCPWGMSA-N 448.563 3.945 0 50 IHAA Cc1noc(C)c1Cc1ccc(C(=O)Nc2c(C)nn(Cc3c(C)nn(C)c3C)c2C)o1 13641036 UKYZRFUOFPTTDA-UHFFFAOYSA-N 436.516 3.940 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)CC(F)(F)F)cnc21 14538777 QEYIGZHCCNKZLU-RYUDHWBXSA-N 442.438 3.571 0 50 IHAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(CC(C)C)C2)cc1 14540004 FALOCGLFDNJLLC-VQTJNVASSA-N 441.547 3.683 0 50 IHAA Cc1cccn2c(CN[C@@H](C)CCn3cccn3)c(C(=O)N(C)CCc3ccccc3)nc12 15075688 YTYSTXXHJUMOIA-NRFANRHFSA-N 444.583 3.722 0 50 IHAA COc1ccc(CCN(C)[C@@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc1OC 19229054 FXVIYYJFVAAEHL-LJQANCHMSA-N 426.586 3.847 0 50 IHAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1nnc(-c2ccccc2)[nH]1 20919645 CGTCFNBVCSAEDJ-QHCPKHFHSA-N 439.519 3.724 0 50 IHAA CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@]3(O)C(=O)C[C@]12C 257348146 BTCDWECIWQGRNF-SKAMPLLZSA-N 434.573 3.823 0 50 IHAA CC(C)c1cc(NC(=O)N2CC[C@]3(CCN(Cc4ccccc4)C3)C2)n(-c2ncccn2)n1 481824673 KULHCNROTUIIFQ-VWLOTQADSA-N 445.571 3.916 0 50 IHAA CCN(c1ccccc1)c1ccc(CNC(=O)C(=O)Nc2ccc3c(c2)C(=O)OC3)cc1 808926632 ABDCHGHGMUCDBR-UHFFFAOYSA-N 429.476 3.770 0 50 IHAA O=C(Nc1cnc2c(F)cccc2c1)C(=O)N[C@@H](CCO)c1cccc(C(F)(F)F)c1 1875300077 KKMCFLPEUZNRBU-KRWDZBQOSA-N 435.377 3.571 0 50 IHAA CC(C)(C)OC(=O)N1C[C@H](NCCn2ncc3ccccc3c2=O)C[C@@H]1c1ccccc1 1875352840 RJUHJILFFZOVCR-IFMALSPDSA-N 434.540 3.737 0 50 IHAA CC(=O)c1csc(NC(=O)[C@@H](C)NC(=O)c2cc3ccccc3n2Cc2ccncc2)n1 2325854671 PBPWCFLHAJGHFC-CQSZACIVSA-N 447.520 3.501 0 50 IHAA O=C(N[C@@H](C(=O)O)c1ccc(OCc2ccccc2)cc1)C1C[C@H]2COC[C@@H](C1)C2(F)F 2325876322 QZEVPEBQDZPZFD-SMLSOGCJSA-N 445.462 3.815 0 50 IHAA CCOc1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 653114 YOUXVUYJOOTXDH-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1084366 YSLLEUCEDWHCAM-HNNXBMFYSA-N 444.553 3.562 0 50 IHAA COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C 2526562 LLJJDLHGZUOMQP-UHFFFAOYSA-N 442.519 3.650 0 50 IHAA in-vitro CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2CC)cc1 2841151 SSBWAYMSIDGWBA-UHFFFAOYSA-N 437.569 3.830 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccn2-c2ncccn2)CC1 12224236 BSXZIRSPMVTEDO-UHFFFAOYSA-N 434.540 3.882 0 50 IHAA CC(C)CN(CC(C)C)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O 12382250 VTUMXOCJYKWYTQ-UHFFFAOYSA-N 435.524 3.676 0 50 IHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(CCc1ccccc1)CC2 14731617 GHFLTYGHAPYIFU-UHFFFAOYSA-N 435.568 3.565 0 50 IHAA CCOC(=O)c1nn(CC2CC2)c2c1CN(C(=O)[C@H](C)Oc1ccc(Cl)cc1C)CC2 14732874 LSANAAQMGNMETH-HNNXBMFYSA-N 445.947 3.784 0 50 IHAA CCc1ccc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)o1 14980215 DKGNCSOIUAHTRX-UHFFFAOYSA-N 433.980 3.830 0 50 IHAA O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc2c(c1)OCCO2 16430583 VXLVIJRCXZXLOY-UHFFFAOYSA-N 439.518 3.898 0 50 IHAA Cc1noc(C)c1C(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55270596 ABLQNORJFBSFLS-IBGZPJMESA-N 436.478 3.737 0 50 IHAA O=C(CCC1CCN(C(=O)Cc2ccsc2)CC1)N1CCN(c2ccccc2)CC1 77011089 JAOBFZJCWFJLRZ-UHFFFAOYSA-N 425.598 3.658 0 50 IHAA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 101855850 LWLFJFSXWLTJNX-VUEDXXQZSA-N 435.863 3.691 0 50 IHAA COC(=O)[C@@H](C)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4 170625772 ZHTKXJUNEFLTET-CQSZACIVSA-N 425.481 3.645 0 50 IHAA biogenic COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O 211404785 BQGYNZINSLANGQ-HXUWFJFHSA-N 433.460 3.599 0 50 IHAA C[C@H]1CN(c2ccc(NC(=O)C3(c4cccc(Br)c4)CC(=O)C3)cc2)CCO1 225808638 UQMHLKAVCSCLJT-HNNXBMFYSA-N 443.341 3.914 0 50 IHAA CCc1cc2c3c(c1)C(CSc1nnnn1-c1ccccc1)=CC(C)(C)N3C(=O)C2=O 253495457 FNBSZVGKPPSEHS-UHFFFAOYSA-N 431.521 3.722 0 50 IHAA CC(C)c1cc(NC(=O)C(=O)NCc2ccc(-c3cc[nH]n3)cc2)n(Cc2ccccc2)n1 1875316410 OMUWYKVRXLUDAY-UHFFFAOYSA-N 442.523 3.700 0 50 IHAA COc1cn(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccc(C(F)(F)F)cc1 1875347512 OOUVLHNHFQFLLT-INIZCTEOSA-N 433.386 3.846 0 50 IHAA CCOC(=O)[C@@H]1c2ccc(OC[C@H]3C[N@]3CC(C)C)cc2CCN1C(=O)OC(C)(C)C 1875385649 YAODZILUCNQQGJ-QLWBXOBMSA-N 432.561 3.803 0 50 IHAA CC1(CC(=O)N2CCC([S@](C)(=O)=NC(=O)[C@@H]3C[C@H]3C3CCOCC3)CC2)CCCC1 1875392469 DNJVKKUEXVFGRZ-KVJLEPHUSA-N 438.634 3.635 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccccc1Cl 665013 PBUUFPPCLHPYIE-QMJOVRGKSA-N 444.965 3.513 0 50 IHAA Cc1ccc(Cn2cc(-n3c(S)nnc3[C@@H](C)n3cc(Br)cn3)cn2)cc1 2809654 XDHVLGYHHVNITI-CYBMUJFWSA-N 444.362 3.678 0 50 IHAA CCC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC3CCN(C(=O)c4cccnc4)CC3)cc2)C1 12072655 ZLPHTIQDSNOTKG-OAQYLSRUSA-N 449.551 3.597 0 50 IHAA COc1cc(CN(C)Cc2c(C)n[nH]c2C)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12593492 GBRJUWDRSTZZQI-QFIPXVFZSA-N 444.620 3.671 0 50 IHAA Cc1nc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)cs1 12593906 RLCXMBLCAJYKFP-QHCPKHFHSA-N 439.625 3.952 0 50 IHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C=C/c1ccccc1)CC2 14533808 MKPLPYADRKPIDB-KPKJPENVSA-N 432.568 3.846 0 50 IHAA COCC(=O)N1CCC(Oc2cccc(CN(C)Cc3cccc4ncccc34)c2)CC1 14989936 YKYCFZUDMKVWFS-UHFFFAOYSA-N 433.552 3.883 0 50 IHAA C[C@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 17100868 RBKVUBIGDCPGIC-NSHDSACASA-N 436.917 3.818 0 50 IHAA Cc1ncn(-c2cc(N3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)ncn2)c1C 72115847 FKMFYQXNYLETHM-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA Cc1c(N2CCN(c3cncc4ccccc34)CC2)nn2c(C(F)(F)F)nnc2c1C 170619672 WRXILWMKNDYVAX-UHFFFAOYSA-N 427.434 3.635 0 50 IHAA CC(C)[C@@H]1CN2C[C@H](NC(=O)c3ccccc3-c3nc(-c4ccccc4)no3)C[C@H]2CO1 1857716639 OBKBCFUKIQKVDN-DXIQSLLYSA-N 432.524 3.631 0 50 IHAA FC(F)(Oc1ccccc1)c1nnc(N2CCC[C@]3(CCCCO3)C2)n1C[C@@H]1CCOC1 1875253184 OXHRLHMEVOUQEC-PGRDOPGGSA-N 448.514 3.982 0 50 IHAA Cc1ccc(N2C(=O)CN(c3ccc(C(C)(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 1875265438 RQZUGVMZJIVAKX-YADHBBJMSA-N 426.582 3.620 0 50 IHAA Cc1cc(C(=O)N2CCC([C@H]3C[C@H](N)CCO3)CC2)nn1-c1ccc(Cl)cc1Cl 1875283915 HLBAFIXIASRKCF-OXQOHEQNSA-N 437.371 3.846 0 50 IHAA Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1 1875316479 UDEASAQOHYPNPI-NSHDSACASA-N 440.857 3.644 0 50 IHAA Cc1nc(-c2cccc(CNC(=O)NC[C@H](c3ccc(OC(C)C)cc3)N(C)C)c2)n[nH]1 2325728922 XEGFMTPCJGEPRR-JOCHJYFZSA-N 436.560 3.669 0 50 IHAA O=C(Nc1cccc2c1CN(C1CC1)C2)[C@H]1C[C@H]1C(=O)Nc1cccc2c1CN(C1CC1)C2 2325743987 YSEPIYFWFCMYJT-OYRHEFFESA-N 442.563 3.856 0 50 IHAA Cc1ccc(C(=O)N2CCC(C(=O)N3CCC4(CC3)OCCc3sccc34)CC2)cc1 2356165417 HPDRLZMRJAPTIG-UHFFFAOYSA-N 438.593 3.999 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)cc1 873101 DQYXQEIQYBWWAK-UHFFFAOYSA-N 431.539 3.519 0 50 IHAA Cc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 1187197 MHGOKPWBNUTNCL-UHFFFAOYSA-N 426.513 3.988 0 50 IHAA COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1O 2929818 WLAIBCFIHYVHSC-AUWJEWJLSA-N 437.677 3.910 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)c(OC)c1 12432243 LTVBMPZFDKRNJM-SFHVURJKSA-N 436.556 3.889 0 50 IHAA CCc1ccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 15856097 KRVGNGVREXBOLU-UHFFFAOYSA-N 449.595 3.534 0 50 IHAA COc1ccccc1OCCNC[C@H](O)COc1cc(C)c(OC(=O)C(C)C)c(C)c1C 19800213 YUZMOGBQPNIKNZ-FQEVSTJZSA-N 445.556 3.590 0 50 IHAA CCn1ncc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1C 23231802 GNXJFAFXXXITRA-DEOSSOPVSA-N 437.632 3.548 0 50 IHAA O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21 82165247 HXMGCTFLLWPVFM-GOSISDBHSA-N 425.431 3.770 0 50 IHAA in-vitro CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 245228796 FSGDLKDCMCTAEZ-UXLLHSPISA-N 434.360 3.933 0 50 IHAA CS(=O)(=O)Cc1noc(CN(Cc2ccc(Cl)c(Cl)c2)Cc2ccccn2)n1 253426789 AYQZNWNMGLTWBG-UHFFFAOYSA-N 441.340 3.518 0 50 IHAA Cc1ccc(-n2nc(C(=O)N3C[C@H](C)O[C@]4(CCO[C@@H](C)C4)C3)c3c2CCC3)c(F)c1 431270296 QIFNEPYZICRNOS-UAVUOLJFSA-N 427.520 3.607 0 50 IHAA O=C(NCC[C@]1(O)C(=O)Nc2ccccc21)C1(c2cccc(C(F)(F)F)c2)CCCC1 1455311871 QLCMMFVBQPOVFR-JOCHJYFZSA-N 432.442 3.863 0 50 IHAA CC[C@H](COCC1CC1)NC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2 1476337156 DFSMQTQYMUEQHU-QZTJIDSGSA-N 432.565 3.790 0 50 IHAA CC[C@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1ccc(Br)cc1 1019435 ZBFDLRRSWNRJNQ-INIZCTEOSA-N 432.347 3.993 0 50 IHAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12 1091374 OBXZXHFSTBKDDH-PGAZUGQPSA-N 437.451 3.555 0 50 IHAA Cn1cc(Br)c(C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)n1 2743416 STLNZNBLOYJODB-UHFFFAOYSA-N 429.105 3.987 0 50 IHAA COC(=O)c1sc2nc(CN(C)[C@@H]3CCOC3)ccc2c1NC(=O)C1CCCCC1 11782493 IAMDFAMQUJUNMM-MRXNPFEDSA-N 431.558 3.822 0 50 IHAA CN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12035693 BFNCUOAHJOAVGT-HSZRJFAPSA-N 428.916 3.921 0 50 IHAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)Cc2nc3ccccc3s2)c1=O 12125861 ZCGNQTKCCMBHHL-UHFFFAOYSA-N 438.553 3.595 0 50 IHAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N(Cc1ccncc1)C[C@@H]1CCCO1 12447939 BWJKPKWZSPHDQZ-FQEVSTJZSA-N 445.523 3.677 0 50 IHAA Cn1c2c(cc(-c3ccccc3Cl)c1=O)CN(C(=O)[C@H]1CC(=O)Nc3ccccc31)CC2 14743327 VFYVKNPBWIWAFG-IBGZPJMESA-N 447.922 3.716 0 50 IHAA COc1ccc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cc1OC 14967980 DFZIHZSRFXKRQQ-LJQANCHMSA-N 427.451 3.904 0 50 IHAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c1=O 14982208 ZGTDAIDUJWSCSX-SFHVURJKSA-N 441.450 3.784 0 50 IHAA CCCN1CCN([C@@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)CC1 20600152 XBRDURMXJAAYHJ-LJQANCHMSA-N 428.646 3.923 0 50 IHAA CC(C)CC(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 20614535 BDQVAROBSNUMFY-OAQYLSRUSA-N 427.520 3.580 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 229251122 YXULWJUBTNSZEX-YTFSRNRJSA-N 430.460 3.755 0 50 IHAA COc1ccc([C@H]2Cn3nnc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3CO2)cc1 263618557 UIIIIBASGOYFOP-QGZVFWFLSA-N 434.374 3.709 0 50 IHAA Cc1ccc(CNC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)[C@H](O)c2cccc(F)c2)cc1 771740160 RKYRDRRPJVUHOF-WTOYTKOKSA-N 429.536 3.586 0 50 IHAA COC(=O)[C@H](NC(=O)Cn1ccc2ccc(Br)cc21)[C@@H]1CCc2ccccc21 2325861577 UEXHBDHVZAUKBC-WIYYLYMNSA-N 441.325 3.792 0 50 IHAA CC(C)C(=O)N1CCC(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)CC1 2356154142 JMEAZFDKDOSCMW-HHHXNRCGSA-N 446.595 3.845 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(Br)c1 958043 ADYNFHYJFJTTRJ-UHFFFAOYSA-N 432.299 3.897 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1 1227716 NMELBURUEITPOF-UHFFFAOYSA-N 447.314 3.601 0 50 IHAA Cc1ccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)cc1 1443725 SCTBAPNBRXFMIT-JOCHJYFZSA-N 446.482 3.938 0 50 IHAA CCCc1ccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 2191462 QPCLUIINWHWCRO-UHFFFAOYSA-N 444.597 3.869 0 50 IHAA Cc1ccn(Cc2nnc(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)o2)n1 2806794 YQPMROZZYPQFFW-UHFFFAOYSA-N 429.836 3.608 0 50 IHAA Cc1n[nH]c(C)c1[C@@H](C)N(C)Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F 11663975 RKQDXTWHYUJELZ-QGZVFWFLSA-N 447.580 3.786 0 50 IHAA COc1ccc(CN(C)CCCN2CCCC2)cc1OC[C@@H](O)CN1CCCCCCC1 11873064 PBRPZDBDMOHOLQ-DEOSSOPVSA-N 447.664 3.619 0 50 IHAA O=C(NCc1ccc(F)cc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 11881578 LUCWDANDXGGNDA-UHFFFAOYSA-N 425.504 3.659 0 50 IHAA COCCN(Cc1ccccc1OCCO)CC1CCN(Cc2ccccc2F)CC1 14963662 RBSRRXYXRANHKC-UHFFFAOYSA-N 430.564 3.557 0 50 IHAA O=C(NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F)C1CCCCC1 15000607 LUWOKFVTPMJSPG-QGZVFWFLSA-N 432.565 3.917 0 50 IHAA COc1cccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@]2(O)C(F)(F)F)c1 22147998 PUDXDHKGQAGQKW-KRWDZBQOSA-N 443.219 3.959 0 50 IHAA COc1ccc(C2=NN[C@@H](c3ccc4c(c3)OCCCO4)[C@@H]2O)c(OCc2ccccc2)c1 25575560 NSCYFZBTMVNIKH-AHWVRZQESA-N 446.503 3.845 0 50 IHAA COc1ccccc1CCC(=O)N1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 55211849 USSCHVMGIXHLTO-OAQYLSRUSA-N 425.548 3.580 0 50 IHAA O=C(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)NC[C@H]1CC[C@H](C(=O)O)CC1 238950410 XYKMEDUGXHOUKH-SAABIXHNSA-N 435.476 3.846 0 50 IHAA CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)c2nc(Br)sc2C2CC2)C1 253433129 SLYIYKUKHPONNR-WCQYABFASA-N 428.396 3.940 0 50 IHAA CCNC(=O)C1(CNC(=O)NCc2ccc(Br)cc2C(F)(F)F)CCC1 486510060 QWUKUGQAXJOMES-UHFFFAOYSA-N 436.272 3.574 0 50 IHAA C[C@H](NC(=O)c1ccc(C[C@@H]2CC(=O)NC2=O)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 1449964746 GRGSXWATACBPKQ-GXFFZTMASA-N 445.306 3.566 0 50 IHAA COc1ccc(Nc2nc(C(=O)N[C@@H](C)c3cccc(N4CCNC4=O)c3)cs2)cc1 1875329066 BQFFKKCJFAURMU-AWEZNQCLSA-N 437.525 3.916 0 50 IHAA O=C(Cc1ccc(C(F)(F)F)cn1)Nc1ccc(Br)cc1-c1nc[nH]n1 2325871639 SUTIXQHKLWSFMU-UHFFFAOYSA-N 426.196 3.829 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 823268 NKYSCFSNEBARFK-UHFFFAOYSA-N 440.587 3.540 0 50 IHAA biogenic CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9601685 RFJWWBFQOYSKJP-UHFFFAOYSA-N 446.525 3.796 0 50 IHAA CN1CCC(N(C)Cc2ccc(OC3CCN(C(=O)Cc4ccsc4)CC3)cc2)CC1 15003120 PLTYMROHVTVPKK-UHFFFAOYSA-N 441.641 3.887 0 50 IHAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)Cc1ccccc1 15063990 LTNBIZHQSJLGLP-UHFFFAOYSA-N 433.640 3.889 0 50 IHAA COCc1ccc(C(=O)N2CCC[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2)s1 15065682 VEZLERFEJLCRJP-SFHVURJKSA-N 432.586 3.691 0 50 IHAA O=C1CC[C@H](N2CCN(Cc3ccccn3)CC2)CCN1Cc1ccc2ccccc2c1 19851714 WEMUABDYIPNGMD-SANMLTNESA-N 428.580 3.934 0 50 IHAA Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)c(C)c1 169772946 ILSNORWHXJXFDI-ZDUSSCGKSA-N 427.302 3.934 0 50 IHAA COc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccc(C)cc2)c1 245226321 QJZWTKQQZUCRIR-MRIDXKINSA-N 442.515 3.661 0 50 IHAA C[C@@H]1CN(C(=O)[C@@H]2C[C@]23CCc2ccccc23)CCN1C(=O)[C@@H]1C[C@@]12CCc1ccccc12 475272199 XZNUAZZMZFCUNG-NOJBRBFISA-N 440.587 3.854 0 50 IHAA Cc1ccccc1[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1443967094 OUMQQBSKUFMXBQ-VJBMBRPKSA-N 426.532 3.542 0 50 IHAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)N[C@H]2C=CS(=O)(=O)C2)cc1 2049513452 WHTKAVDULGGNGL-KRWDZBQOSA-N 448.500 3.626 0 50 IHAA O=C(N=[S@]1(=O)CCCN(C(=O)c2cccc3nccnc23)CC1)[C@H]1CCC=CCCC1 2332238914 PJSRRWOPQRZKJX-DRKIFQHWSA-N 440.569 3.607 0 50 IHAA O=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)COc2ccccc2Cl)CCCN1 2356162228 CKCJCVBVZZZKGJ-NRFANRHFSA-N 443.975 3.569 0 50 IHAA CCOc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)cc(OCC)c1OCC 851810 KCIDQVBMRBLOCY-UHFFFAOYSA-N 428.529 3.854 0 50 IHAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 1126845 PLRIKZCPKVPXGY-UHFFFAOYSA-N 441.532 3.715 0 50 IHAA CN(C1=NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccc(O)cc1 1143232 GUVYFAHTUWJAQV-HNNXBMFYSA-N 434.315 3.618 0 50 IHAA aggregator CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1 2962002 SKDRHRAYBYQVNU-UHFFFAOYSA-N 431.583 3.752 0 50 IHAA in-vitro COc1cccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)c1 2993096 LOBLSYYQQCIBLN-UHFFFAOYSA-N 436.599 3.538 0 50 IHAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)C2CCN(C(=O)N(C)C)CC2)cc1 11775956 WRVXSFKGMYWKIO-OAQYLSRUSA-N 437.588 3.704 0 50 IHAA CC[C@H]1CCCCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190098 LXZOSDZAHHXIIS-SQJMNOBHSA-N 437.515 3.599 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)NCc4cc(C)no4)c(C)c23)c1 12333106 DTCIPVHFTCMLPO-UHFFFAOYSA-N 437.525 3.889 0 50 IHAA CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)cc1 12457984 MYLPXWGPVFZSRH-SFHVURJKSA-N 425.504 3.733 0 50 IHAA O=C1CN(Cc2nc(-c3ccccc3)cs2)C[C@H](OCC2CC2)CN1Cc1cccnc1 14746996 WQLCYEQURLWXOC-QFIPXVFZSA-N 448.592 3.845 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(c4nc5ccccc5o4)CC3)C2=O)cc1 15318903 YFTZORKELJVXCX-HXUWFJFHSA-N 447.491 3.516 0 50 IHAA COCCn1c(CN(C)[C@@H](C)c2ccccc2OC)cnc1S(=O)(=O)CC(C)(C)C 55036099 BIWHFEACWDUIAP-KRWDZBQOSA-N 437.606 3.551 0 50 IHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(C)c(C)c3c2)CN1Cc1ccccc1Cl 55088819 FDKBCOIMKWZPEA-AVRDEDQJSA-N 439.943 3.984 0 50 IHAA Cc1nn(-c2ccc(F)cc2)c(Cl)c1CNc1ccc(C(=O)N2CCN(C)CC2)cc1 225642359 IPWGPWMZRVUDEX-UHFFFAOYSA-N 441.938 3.973 0 50 IHAA BrC1(Br)[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]9[C@H]6[C@@H]4[C@H]4[C@@H]3[C@H]3[C@@H]([C@H]8[C@H]([C@H]7[C@H]52)[C@H]31)[C@H]94 257355478 AWVPYONKPCQVSR-WQBHOBNRSA-N 432.199 3.946 0 50 IHAA COc1ccc(C(=O)N2N=C(O)CC23CCCCC3)cc1S(=O)(=O)N1CCCCCC1 328593387 NXUAJASWFHLFEF-UHFFFAOYSA-N 449.573 3.680 0 50 IHAA COc1ccc2c(c1)CN(C(=O)c1cc(C)c3c(O)nc(O)nc3n1)[C@@H](C1CCCCC1)C2 436213589 ZTPNXAWLHFOSKJ-HXUWFJFHSA-N 448.523 3.900 0 50 IHAA COC(=O)N1CCC[C@@H]([C@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)C1 787316790 DMODYFPPCPJZTF-DOTOQJQBSA-N 430.480 3.679 0 50 IHAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2C[C@@H](O)[C@H](Cc3cc(C)[nH]n3)C2)cc1 1529180017 HNRAHIWYTMTXPA-CJFMBICVSA-N 443.551 3.615 0 50 IHAA Cc1noc(C)c1S(=O)(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1 1857699073 GXWUUCZSJARRAX-NRFANRHFSA-N 447.601 3.552 0 50 IHAA C[C@H](C(=O)N1CCCN(C(=O)[C@@]23C[C@H](c4ccccc4)[C@@H]2C3)CC1)n1ccc(C2CC2)n1 2325839106 IYEGOMYKUSKYNQ-TXDLGXNGSA-N 432.568 3.576 0 50 IHAA O=C(N[C@H](C(=O)O)c1ccccc1Cl)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 2325876359 SKXRSXBADYCSAS-KRWDZBQOSA-N 441.837 3.912 0 50 IHAA CC(C)CN1C(=O)c2ccc(C(=O)Nc3cccc(I)c3)cc2C1=O 838306 LPGBDUADMJURFI-UHFFFAOYSA-N 448.260 3.796 0 50 IHAA COc1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1 11691732 DPPZSRPGWLTBSA-CPNJWEJPSA-N 442.493 3.778 0 50 IHAA Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc4sc(C)nc4c3)on2)n1 11946886 LEPGBKHESKDNPA-UHFFFAOYSA-N 425.514 3.805 0 50 IHAA Cc1c(C(=O)N2CCCN(C=O)CC2)sc2ncnc(N[C@@H]3CCCc4ccccc43)c12 12042920 AMSNEBXFVCPQMW-LJQANCHMSA-N 449.580 3.794 0 50 IHAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12076477 UAMCTAAUPPAJPC-QFIPXVFZSA-N 437.565 3.988 0 50 IHAA Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3cc(-c4ccsc4)n[nH]3)C2)CC1 20598600 XWKCVXHJQFGLKD-HXUWFJFHSA-N 435.597 3.873 0 50 IHAA CCN(CC)C(=O)[C@@H]1C[C@H](NC2C3CC4CC(C3)CC2C4)CN1C1Cc2ccccc2C1 20598906 LNKSVOKYBCMMBL-NITYFSHHSA-N 435.656 3.879 0 50 IHAA Cc1c(-c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c3ccccc3n2)cnn1C 20608073 YQDJUYLLWLWXDM-UHFFFAOYSA-N 440.551 3.948 0 50 IHAA CCN(C[C@H]1CCCO1)C(=O)C1CCN(C2CCN(Cc3ccccc3C)CC2)CC1 36383450 CANMKGVRDHBYSB-RUZDIDTESA-N 427.633 3.699 0 50 IHAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 100919552 QBCOPAIFZCCVLQ-OYUDYFSCSA-N 438.277 3.980 0 50 IHAA COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1 143606660 BXPASGIBSLOURW-YTFSRNRJSA-N 430.460 3.755 0 50 IHAA COc1ccc(C(=O)N2CCC3(CC2)NC(c2cccc(Br)c2)=NO3)cc1F 169754865 LLGUYAHAJLDIFF-UHFFFAOYSA-N 448.292 3.511 0 50 IHAA COC(=O)c1cccc(CNC(=O)c2ccc(N3N=C(Cc4ccccc4)CC3=O)cc2)c1 170617957 KFYOUIABHQZJBQ-UHFFFAOYSA-N 441.487 3.739 0 50 IHAA CCc1onc(-c2ccc(Br)cc2)c1C(=O)N1CCC(C(=O)NC2CC2)CC1 225416922 JSUQMIPJOWUAKS-UHFFFAOYSA-N 446.345 3.797 0 50 IHAA O=C(Nc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239433471 XSYDMVWXURZHAF-HJQCKMEQSA-N 446.934 3.943 0 50 IHAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)CCc2c[nH]c4ccccc24)CC3)n1 299779109 SMYFOPKDDZYNME-QFIPXVFZSA-N 430.552 3.749 0 50 IHAA CC(C)(C)n1ncc2c(O)nc(N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)nc21 301307709 ZWQXWAOXJZPRRX-UHFFFAOYSA-N 446.914 3.935 0 50 IHAA O=C(Nc1ccnn1Cc1ccc(F)cc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 483867275 IFYGSZZZHVGQMP-GOSISDBHSA-N 437.523 3.800 0 50 IHAA COc1ccc2oc(N3CCC[C@@H](CC(=O)NCc4ncc(C)c(OC)c4C)C3)nc2c1 1857709054 BJXWZQMDCJIRFT-KRWDZBQOSA-N 438.528 3.780 0 50 IHAA Cc1cc(Cn2nnc(NC(=O)c3cnn(-c4ccccc4C)c3C(F)(F)F)c2C)on1 1875256791 XICCOFCHFFNRBP-UHFFFAOYSA-N 445.405 3.696 0 50 IHAA O=C(CCSc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1 1875262241 BVIXWBQCJPACFU-UHFFFAOYSA-N 436.946 3.985 0 50 IHAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)Nc3n[nH]c(C4CC4)n3)ccc2C)c(C)c1 1875332414 QWJOBMBYPZJFDJ-UHFFFAOYSA-N 439.541 3.969 0 50 IHAA CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)[C@H](O)c1ccc(Br)cc1)c1ccccc1 2325747329 RZXQWZXNZXIYBL-JHVJFLLYSA-N 447.373 3.891 0 50 IHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc(Br)c1O 666433 CKBOUXMZVRHVBS-INIZCTEOSA-N 439.306 3.667 0 50 IHAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1C(C)C 726287 KWGGBWIIVFDRLB-UHFFFAOYSA-N 440.525 3.727 0 50 IHAA COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1Br 1133397 AGYRMXSEKLXXOG-UHFFFAOYSA-N 443.706 3.936 0 50 IHAA CCCCOc1ccc(OCCNC(=O)[C@H](CCSC)NC(=O)c2ccccc2)cc1 8869583 MSFQXDWPOUPKEM-QFIPXVFZSA-N 444.597 3.912 0 50 IHAA Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCCN1CCC(C)CC1 10112533 BXCGWKWROZSEJS-UHFFFAOYSA-N 429.586 3.648 0 50 IHAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1 11709763 GYKAIHMEXOFRCM-RUZDIDTESA-N 443.540 3.806 0 50 IHAA Cc1ccc2nc(CN3CCC[C@H](C(=O)c4cccnc4)C3)nc(N3CCSCC3)c2c1 12030407 GNQVZOLHVFCGTK-FQEVSTJZSA-N 447.608 3.981 0 50 IHAA COc1ccc(Cn2cc(C(=O)NCC[C@@]3(c4ccccc4)CCOC(C)(C)C3)nn2)cc1 12572343 JJVIDDRTKMYDBB-AREMUKBSSA-N 448.567 3.982 0 50 IHAA COc1ccc(CCc2nnc(CCC(=O)NCc3cnn(-c4ccccc4C)c3)o2)cc1 12712841 JISQCFICFRXCCG-UHFFFAOYSA-N 445.523 3.607 0 50 IHAA CN(Cc1nc(-c2ccccc2)cs1)[C@H]1CCc2c(c(C(=O)N3CCCC3)nn2C)C1 14755161 MPJXGSVYBUOICT-SFHVURJKSA-N 435.597 3.769 0 50 IHAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)NC[C@H]4CCCO4)c(C)c23)cc1 15072813 UFUAUBUPOBDEQE-GOSISDBHSA-N 440.569 3.732 0 50 IHAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCc4ccccc43)n2)ccc1C 16625051 ULOKCHKJTMYIQR-KRWDZBQOSA-N 430.508 3.718 0 50 IHAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1nnc(-c2ccccc2)[nH]1 20919652 CGTCFNBVCSAEDJ-HSZRJFAPSA-N 439.519 3.724 0 50 IHAA CCCC[C@H](C(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239038627 DODZLIYLUHLZKM-NWICFMASSA-N 449.547 3.721 0 50 IHAA O=C(C[C@H]1N=C(O)N(Cc2cccc(F)c2)C1=O)Nc1nc(-c2cccs2)cs1 252572588 ZLOUHXOPGKWJDE-CYBMUJFWSA-N 430.486 3.664 0 50 IHAA COC(=O)C[C@H](NC(=O)[C@H](O)c1cccc(C(F)(F)F)c1)c1ccc(SC)cc1 796101062 VVCYGSZKTHNGSZ-FUHWJXTLSA-N 427.444 3.881 0 50 IHAA O=S(=O)(Nc1ccc(Oc2cnccn2)cc1)c1ccc(OC[C@H]2CCOC2)c(F)c1 1875261147 WQLGQNLNNURURT-HNNXBMFYSA-N 445.472 3.624 0 50 IHAA O=C([C@@H](c1ccccc1)N1CCc2ccccc21)N1CCn2c(nnc2CC(F)(F)F)C1 1875263108 MMIGXINIMJWNNG-OAQYLSRUSA-N 441.457 3.529 0 50 IHAA COc1ccc(Cl)c2c1CN(C(=O)C(=O)NCc1noc(-c3ccccc3)c1C)CC2 2325818926 GYDVHPULGNEHSM-UHFFFAOYSA-N 439.899 3.513 0 50 IHAA CCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(C)(C)C 2325879534 YNBYEFUYBBPDAN-UHFFFAOYSA-N 443.569 3.981 0 50 IHAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl 1232152 XCGIKTGYTJPUEV-OAHLLOKOSA-N 432.760 3.734 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(Cl)cc2)cc1 9600876 FLZBBIPIZKZMRH-UHFFFAOYSA-N 436.961 3.802 0 50 IHAA O=C(N[C@H](c1cccnc1)C(F)(F)F)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 11667900 KITADCQFHSHRKB-HXUWFJFHSA-N 447.457 3.895 0 50 IHAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(C/C=C/c1ccccc1)CC2 12148917 CNBZQMNEUZLLCA-ISPXXFMDSA-N 433.556 3.960 0 50 IHAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccco2)CCO3)C1 12167944 FENWKXCDZNOOOS-NRFANRHFSA-N 425.573 3.755 0 50 IHAA COCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14531536 YIUHDPFTAKCQRW-WIOPSUGQSA-N 436.596 3.845 0 50 IHAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCC(C)C 16319905 UYZQSLHIJZIRJF-MRXNPFEDSA-N 441.322 3.684 0 50 IHAA CN(CCN1CCOCC1)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1 20202861 XBEVZQIASGEWGM-UHFFFAOYSA-N 433.430 3.918 0 50 IHAA COc1ccccc1C(=O)Nc1ccnn1C1CCN([C@H](C)Cn2nc(C)cc2C)CC1 20419236 ZGIJMYKYGQNJPU-LJQANCHMSA-N 436.560 3.683 0 50 IHAA COc1ccc(F)c(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)o2)c1 20867394 MDWSQXXFISAAJA-UHFFFAOYSA-N 439.487 3.844 0 50 IHAA COC(=O)[C@@H](CCSC)NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 212501105 FWCYJKJWDHWXGS-GOSISDBHSA-N 425.506 3.793 0 50 IHAA Cc1c(NC(=O)[C@@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)cccc1C(F)(F)F 472802929 LFRMCOQBTWGGNB-SFHVURJKSA-N 446.429 3.502 0 50 IHAA C[C@@H](NC(=O)c1cnn(C)c1Cc1ccccc1)c1cc(F)ccc1N1CCC(O)CC1 770610660 HJSCMXIXVZQQOK-QGZVFWFLSA-N 436.531 3.602 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)CC[C@]2(C)CCC(=O)N2)C1 952891752 BWKDLIAWVFIAHO-QHCPKHFHSA-N 428.964 3.886 0 50 IHAA CC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)Cc1cccnc1)c1c(F)cccc1F 1875334176 CCTFILWLTQXKAW-REWPJTCUSA-N 437.490 3.897 0 50 IHAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccnn4C)cc3n2)s1 2794126 MCDNWUXTBIFBNJ-UHFFFAOYSA-N 434.447 3.703 0 50 IHAA COc1cc(C(=O)NC(=S)Nc2ccccc2Br)cc(OC)c1OC 2853530 IHCIHWCGMBIZRU-UHFFFAOYSA-N 425.304 3.602 0 50 IHAA CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 11870950 QXVLBGOSZCARLE-MJGOQNOKSA-N 446.544 3.727 0 50 IHAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CCCC[C@H]1CCn1ccnc1 11935296 HIAWHPPXEZILTL-FQEVSTJZSA-N 446.555 3.937 0 50 IHAA CCN1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C(C)C 12047677 WCOVICDXVWVMEJ-KRWDZBQOSA-N 436.535 3.806 0 50 IHAA COc1ccc(CNC(=O)CC[C@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cc1OC 12183048 OHXNOLIVQRBCOB-HSZRJFAPSA-N 430.932 3.645 0 50 IHAA CC(C)[C@H]1CN(C)CCN1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12448120 KNVHWMFYEPJHIU-RUZDIDTESA-N 436.600 3.537 0 50 IHAA CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccccc1 40390787 CTQMMKPWRYNUEC-UHFFFAOYSA-N 444.882 3.706 0 50 IHAA COc1cc(CNCc2nc(C)cs2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 55225863 LMDGHDGGXNPHOK-FQEVSTJZSA-N 433.618 3.754 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 138721491 FBYKKEJUYQCEDB-YTFSRNRJSA-N 448.450 3.894 0 50 IHAA CCn1ccnc1CN(C(=O)[C@H](C)SC)[C@@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 225669043 VOXYCENVNWSPLO-DLBZAZTESA-N 436.622 3.773 0 50 IHAA CC(C)CCn1ccc2c(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cccc21 253410393 NGUADZCEPJYYGZ-UXHICEINSA-N 433.552 3.874 0 50 IHAA biogenic CCc1cc(N2CCC(Nc3ncccc3C(=O)N3CCc4ccccc43)CC2)ncn1 301477111 BRXRIQHWLUIIMF-UHFFFAOYSA-N 428.540 3.718 0 50 IHAA Cc1nc(-c2ccncc2)nc(N2CCCN(c3nnc(C(F)(F)F)s3)CC2)c1C 302731165 WDYPTABEFUBXJI-UHFFFAOYSA-N 435.479 3.742 0 50 IHAA O=C(C[C@H]1CCCN1C(=O)c1ccc(Cl)c(N2CCNC2=O)c1)c1ccc(F)cc1 448435834 BRBODVANPOFMCI-QGZVFWFLSA-N 429.879 3.886 0 50 IHAA O=C(COc1ccc(Cl)cc1Cl)N[C@H](N1CCOCC1)C(Cl)(Cl)Cl 1857800351 HDBSEKULRDHNHC-CYBMUJFWSA-N 436.550 3.517 0 50 IHAA O=C(N[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1)c1cccc2nc(O)oc12 1875265017 WNDVBHRNIJVUAM-LJQANCHMSA-N 435.867 3.974 0 50 IHAA CC(=O)N1CCc2cc(NC(=O)CN3CCC[C@H](c4nc5c(s4)CCCC5)C3)ccc21 2325744365 FFBOCFVYQMASPQ-SFHVURJKSA-N 438.597 3.749 0 50 IHAA NC(=O)c1ccc(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)[nH]1 2325825288 LEHKLWJEJDWCBW-IBGZPJMESA-N 430.291 3.875 0 50 IHAA CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCCC2 815240 AAPXCDKTXKTBQD-UHFFFAOYSA-N 435.456 3.740 0 50 IHAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1203429 YNJPQRZWTCHSAH-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)cc1 8607723 RSJOAPXROISBEV-UHFFFAOYSA-N 449.488 3.764 0 50 IHAA C[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)N1CCOCC1 8682638 KGGKQXXXUWSSQX-FDJWOJMMSA-N 441.483 3.590 0 50 IHAA Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 9232195 ZIVLKCIFZPPUHV-OAQYLSRUSA-N 441.531 3.959 0 50 IHAA Cc1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2ccc(N4CCN(C)CC4)cc2)C3)nc1 11840519 ZBYSWNSDNCTSRM-HSZRJFAPSA-N 442.563 3.542 0 50 IHAA CCCn1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1C 12053890 MNIRCHLRQUVTIA-UHFFFAOYSA-N 436.560 3.896 0 50 IHAA O=C(NCC[C@@H]1CCCCO1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12836213 VHPLRIWCSJYSTA-NRFANRHFSA-N 434.584 3.924 0 50 IHAA O=C1CN(Cc2c(F)cccc2F)C[C@@H](OCc2ccccn2)CN1C1CCCCC1 14532890 SYCDRJPROHVPPS-HXUWFJFHSA-N 429.511 3.922 0 50 IHAA CSCC(=O)N1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 15006415 KVVOXDAZTQFLCY-QHCPKHFHSA-N 437.609 3.899 0 50 IHAA CO[C@H]1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1 55575751 GANDASARPSYVPU-FQEVSTJZSA-N 438.959 3.797 0 50 IHAA C=CC(=O)Nc1cccc(C(=O)N2Cc3sc(C(=O)OC)c(Br)c3C2)c1 1301501031 WETCXDFAMXPIIO-UHFFFAOYSA-N 435.299 3.578 0 50 IHAA COc1nc2c(cc1CN1CCC3(CC1)OCCc1ccsc13)C(=O)N(C(C)C)C2 1704337200 YGIYAHQNIJVBCW-UHFFFAOYSA-N 427.570 3.580 0 50 IHAA Cc1ccc(CC(=O)N(C)CCN2CCN(C(=O)OCc3ccccc3)CC2)c(Cl)c1 1875320017 CRXAGOIPFADIGK-UHFFFAOYSA-N 443.975 3.604 0 50 IHAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@@H]3CCCN(C(=O)c4cc5ncccc5[nH]4)C3)C2)c1 2332239523 DETJQIWRUCRVHY-NHCUHLMSSA-N 445.567 3.600 0 50 IHAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(Br)cc2)NC(=O)N1 844442 VJGGDUWPISGNEI-GOSISDBHSA-N 445.269 3.549 0 50 IHAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)Cc4ccccc4)cc3n2)cc1 977651 OEFGIEOFKWFDLI-UHFFFAOYSA-N 431.521 3.793 0 50 IHAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1 1120428 VHWYLJKJAFJZGR-UHFFFAOYSA-N 443.883 3.767 0 50 IHAA O=C(COc1ccccc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 1127628 GBBBCGBDNXHAHW-UHFFFAOYSA-N 443.550 3.612 0 50 IHAA CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Br)cn3)nc21 1192059 LLFJVUUUEJXLEL-UHFFFAOYSA-N 443.330 3.888 0 50 IHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 2853916 HBJBMFXFGQJONW-INIZCTEOSA-N 427.309 3.620 0 50 IHAA CC[C@H](C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 2962063 OTYAHJDJTDGBAK-HNNXBMFYSA-N 439.375 3.868 0 50 IHAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1 3793068 JGZRPRSJSQLFBO-FWPUOYPASA-N 430.585 3.962 0 50 IHAA in-vitro O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3cc4c(cc3Cl)OCO4)N3CCC[C@@]123 11814757 NSIMWSPQTBGLGH-ADSMNUKGSA-N 436.939 3.974 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C/C(C)=C/c2ccco2)CC3)CC1 11840071 IQNXQGDRUYBJKD-RHYRFBSLSA-N 429.561 3.522 0 50 IHAA Cc1ccccc1[C@H]1CCN(CCNC(=O)CC[C@@]2(Cc3cccs3)CCC(=O)N2)C1 11871849 PWFMCVIMZMUDFZ-CPJSRVTESA-N 439.625 3.634 0 50 IHAA O=C(c1ccccc1Br)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 13779031 KEYDCHFXNKBFTF-HNNXBMFYSA-N 442.762 3.932 0 50 IHAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1ccc3cc[nH]c3c1)CC2 14745315 IHIDNIJRKCIFRE-UHFFFAOYSA-N 434.418 3.692 0 50 IHAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1c[nH]c3ccccc13)CC2 14752454 NGJZYGPDQPJXOG-UHFFFAOYSA-N 434.418 3.692 0 50 IHAA CCn1ncc(CN(C)C(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C4CC4)nc32)c1C 20602451 METRCVVCUVNNFP-UHFFFAOYSA-N 434.466 3.819 0 50 IHAA CCOc1ccc(Cc2cc(C(=O)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3O)ccc2Cl)cc1 117571145 TUBVOYXRJBKZBN-MLNNCEHLSA-N 432.900 3.750 0 50 IHAA CN1C(=O)COc2ccc(C(=O)COc3ccc4occ(C(=O)c5ccco5)c4c3)cc21 170622153 KBSMQAKROBCWGS-UHFFFAOYSA-N 431.400 3.874 0 50 IHAA COC(=O)Cc1csc(N(C)C(=O)c2cc3c(F)cc(Br)cc3[nH]2)n1 170626994 JCELASSHCIRMKH-UHFFFAOYSA-N 426.267 3.518 0 50 IHAA CCOc1ccc(-c2nc(CC)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)cc1 471575925 XJUXGVQFAMORHC-UHFFFAOYSA-N 431.539 3.671 0 50 IHAA O=C(O)c1ccccc1CN1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857704270 LIDZYJZEBFWJPY-JOCHJYFZSA-N 436.552 3.983 0 50 IHAA Cc1ccc(-n2cc(COC(=O)[C@H](C)SCC(=O)Nc3ccc(F)cc3)nn2)cc1 1875353309 ZXMINPTWGCFPCU-HNNXBMFYSA-N 428.489 3.518 0 50 IHAA CCCCn1cc(C(=O)N2CC[C@@H](NC(=O)C3(Oc4ccc(Cl)cc4)CC3)C2)c(C)n1 2325828519 JPMMNDVHZLAQRQ-GOSISDBHSA-N 444.963 3.587 0 50 IHAA O=C1NC2(CC2)[C@H]2CCN(C2)C(=O)C2(CC=CCCC[C@@H]1c1ccccc1)CCNCC2 2325893988 DVVNIADJSFDBQU-XZOQPEGZSA-N 435.612 3.768 0 50 IHAA COc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c2)cc1 652805 XBRIPNGKMRKURJ-HXUWFJFHSA-N 426.366 3.695 0 50 IHAA COc1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1157290 HYGGSEZBYXZMEK-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 1174371 AJSISDIMPQOHNQ-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA CC(=O)Oc1ccccc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O 1215614 TVUQPWDKTVCQJG-UHFFFAOYSA-N 426.384 3.581 0 50 IHAA CCN1CCN(c2nc(-c3ccc(F)cc3)ccc2C(=O)N[C@@H]2CCOC(C)(C)C2)CC1 11788080 AYBFPTCWNHTHOW-HXUWFJFHSA-N 440.563 3.717 0 50 IHAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)[C@@H]1COc3ccccc3O1)O2 12185308 YXDWZJKBKRQCMR-DFBJGRDBSA-N 429.472 3.816 0 50 IHAA CCCCN(C)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12281597 KNCRVQNQPCUEAW-FQEVSTJZSA-N 445.604 3.742 0 50 IHAA O=C(c1ccc(COc2ccccc2Br)o1)N1N=CC[C@@]1(O)C(F)(F)F 13960173 TYEAHHVJGUWRGH-OAHLLOKOSA-N 433.180 3.704 0 50 IHAA Cc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C 14989858 OJWQSCSMBLIHOW-OAQYLSRUSA-N 431.584 3.763 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Cc3ccsc3)C2)c(OC)c1 15074655 NQXWCAHQQJLKCG-QGZVFWFLSA-N 430.570 3.643 0 50 IHAA CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C(=O)Nc2ccccc2C)c1C 17097940 OXTZMQVNSMRWSD-UHFFFAOYSA-N 432.498 3.987 0 50 IHAA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc(F)cc2)CN1C 230100440 XVVLECVLYLGIIY-KIVTUJJHSA-N 431.467 3.605 0 50 IHAA O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@]1(N[C@H]2c2ccccc2)C(=O)Nc2ccccc21 247846241 DKWSYHLLRYQTAA-UGCAPWQASA-N 443.890 3.638 0 50 IHAA Cc1nnc2ccc(-c3noc(-c4ccc(NC(=O)c5cc(F)cc(F)c5)cc4O)n3)cn12 445635735 UVLVLRLGYAEHKF-UHFFFAOYSA-N 448.389 3.991 0 50 IHAA CC[C@@H](C)c1ccccc1OCC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1 485612398 ZDQACGPHHASTGI-CYBMUJFWSA-N 428.480 3.798 0 50 IHAA O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NCC[S@@](=O)c1ccccc1F 1875259042 SEZVVWZKDHAENC-ROTAYESASA-N 438.524 3.611 0 50 IHAA CN1CCN(c2ccc(C(=O)N3CCC4(CC3)OCCc3c4[nH]c4ccccc34)cc2)CC1 2356167008 RCFADAAZINGRAR-UHFFFAOYSA-N 444.579 3.624 0 50 IHAA Cc1c(NC(=O)NC(=O)COc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 1117168 PIYFTTUNERZLCZ-UHFFFAOYSA-N 449.294 3.518 0 50 IHAA COc1ccc(OC)c(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OC(F)F)cc2)c1 4528730 CQFPOFPEQAJVGR-QHCPKHFHSA-N 433.475 3.956 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 8818891 CFGHFDUJLFODEN-QLVBJWSOSA-N 444.556 3.772 0 50 IHAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1c[nH]nc1-c1ccccc1)CC2 14740439 TWAAZOFLDGQHGK-UHFFFAOYSA-N 440.551 3.582 0 50 IHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cc5ccccc5o4)CC3)C2=O)cc1 14755903 BQXLXYXUAPRNEH-UHFFFAOYSA-N 433.508 3.870 0 50 IHAA O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N2CCc3ccccc3C2)c1=O 15002861 SQOVEUXQIOFGMV-UHFFFAOYSA-N 433.552 3.834 0 50 IHAA CCOc1ccc(-c2nc3s/c(=C/c4ccc(OC(C)C)c(OC)c4)c(=O)n3n2)cc1 25782292 FVSCKAPIGMEFMG-DEDYPNTBSA-N 437.521 3.560 0 50 IHAA Cc1cccc(CN2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)C[C@H]2CCO)n1 105625795 FTMWPTZWOBXPEN-JOCHJYFZSA-N 425.964 3.502 0 50 IHAA COC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C 113304317 TZHRRTXGQGGNBM-IAGOWNOFSA-N 449.349 3.883 0 50 IHAA CC(=O)N(C)[C@H](C(=O)NC[C@H](c1ccccc1)C(C)(C)CO)c1c(F)cccc1Cl 170595821 NEDRJUTVJWFCSY-UTKZUKDTSA-N 434.939 3.917 0 50 IHAA 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IHAA CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)C(C)C 5984148 NOEGSCORQNNDKH-UHFFFAOYSA-N 429.542 3.651 0 50 IHAA O=C(C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1)c1ccco1 11933331 NRRGBZRTCSTFSZ-HXUWFJFHSA-N 428.504 3.521 0 50 IHAA Cc1cc(C)nc(-c2cccc3c2O[C@@H](CNC(=O)CCc2nc4cc(F)ccc4[nH]2)C3)n1 11964592 XTUDDPBBCOUJSQ-GOSISDBHSA-N 445.498 3.828 0 50 IHAA Cc1ncc2c(c1CNC(=O)c1ccoc1C)CCN(C(=O)CSc1ccccc1)C2 12244529 ARCXMALLDMHZHG-UHFFFAOYSA-N 435.549 3.898 0 50 IHAA O=C(Cn1nc(Cl)ccc1=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12387476 YVWYSVRWJPWQSH-HSZRJFAPSA-N 436.874 3.691 0 50 IHAA O=C1/C(=c2/sc3nc4ccccc4n3c2=O)c2ccccc2N1Cc1ccccc1F 13204950 PIKKTRFDKUIBIE-QZQOTICOSA-N 427.460 3.513 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)CSc2ccncc2)CC1 15071969 NIXBXALJTHWYBP-UHFFFAOYSA-N 428.554 3.815 0 50 IHAA Cc1ccccc1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)C[C@@H]1CCO 20454367 FKEDFIVKXZFWFZ-NRFANRHFSA-N 426.948 3.767 0 50 IHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccccc1OC 55052998 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CS(=O)(=O)c1cccc([C@H](NCc2nnc3n2CCCCC3)c2ccc(F)c(F)c2)c1 491357392 YVBJSECJZWMUCS-QFIPXVFZSA-N 446.523 3.565 0 50 IHAA C[C@H](Oc1ccc(F)cc1Cl)C(=O)Nc1cccc(CN2CCC[C@H](C(N)=O)C2)c1 1875258042 BBLRZTRDAWOHEQ-HOCLYGCPSA-N 433.911 3.582 0 50 IHAA O=C(CCc1ccc(Cl)nc1)NCC12CC(CN1C(=O)COc1ccc(Cl)cc1)C2 1875320100 GUZIDFOJHRIIDV-UHFFFAOYSA-N 448.350 3.507 0 50 IHAA Cc1ccc(CN(CCc2ccccc2)C(=O)Cn2nc(O)c3ccccc3c2=O)s1 2325721021 DGVUCAZOPNUPJU-UHFFFAOYSA-N 433.533 3.744 0 50 IHAA CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 1126780 YCZFXGAKEKAKLK-IBGZPJMESA-N 429.904 3.692 0 50 IHAA Cn1nc(CC(=O)Nc2cccc(OC(=O)/C=C/c3ccccc3)c2)c2ccccc2c1=O 1176331 XDLRADRYHRKDBW-CCEZHUSRSA-N 439.471 3.734 0 50 IHAA COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@@H](C)C2 2037017 YEFOAORQXAOVJQ-RKNYENMMSA-N 432.513 3.891 0 50 IHAA biogenic,in-vitro CC(C)OCCCNC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2852339 PEKXGDICMDQFFI-GOSISDBHSA-N 434.558 3.565 0 50 IHAA O=C(OCC(F)(F)F)[C@H]1CCCC[C@H]1C(=O)NCCOC12CC3CC(CC(C3)C1)C2 4127337 OXHIKTRZTJORNN-JCNKGUOZSA-N 431.495 4.000 0 50 IHAA O=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O 8595135 MFTRAPVXHBLJLA-UHFFFAOYSA-N 443.500 3.531 0 50 IHAA O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 9731507 GNRNZJDXIMZHHP-UHFFFAOYSA-N 434.311 3.946 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)CCc3ccco3)C2)c(OC)c1 12053228 OHBPIHWXASMUEJ-GOSISDBHSA-N 428.529 3.565 0 50 IHAA Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)CN(C(=O)c2cc3ccccc3o2)C1 14531040 OYBQBGQRSZLMHV-LJQANCHMSA-N 439.512 3.563 0 50 IHAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(Cc3nc4ccccc4n3C)CC2)c1 20539928 ZUTAVADPSFXHGR-UHFFFAOYSA-N 434.540 3.518 0 50 IHAA CCN(Cc1cccc(OCCO)c1)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 55053973 NIJYPIQMJSOHTR-DEOSSOPVSA-N 426.601 3.843 0 50 IHAA CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](C(=O)N[C@H](c2c(F)cccc2F)C(F)(F)F)O1 225767860 UHDOJUTZSBKLPA-RIEGTJTDSA-N 438.393 3.757 0 50 IHAA CCN(CC)Cc1nc(C2(NS(=O)(=O)c3cccc4ccccc34)CCCC2)no1 253428187 IEGHXERAUPTSPX-UHFFFAOYSA-N 428.558 3.812 0 50 IHAA O=C(O)c1ccc2c(c1)CN(C(=O)c1cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c1)CC2 431795003 CZIGUUNXCLPIBT-QHCPKHFHSA-N 442.471 3.526 0 50 IHAA Cc1c(C(=O)OC[C@H]2COc3ccccc3O2)nnn1Cc1ccc(C(F)(F)F)cc1 786336825 ILWWBUOXAPAQOQ-MRXNPFEDSA-N 433.386 3.650 0 50 IHAA CC1(C)CC[C@H](NC(=O)N2CCC[C@@H](N3CCCS3(=O)=O)C2)[C@@H](c2ccccc2)C1 1313192925 ITHWURZEWXKSFO-NJYVYQBISA-N 433.618 3.558 0 50 IHAA CSc1cccc(CN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(F)cc2)C(C)C)c1 1506431761 YCZZJSWVPAUXBF-JOCHJYFZSA-N 443.588 3.675 0 50 IHAA O=C1CCCCCN1CCC(=O)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704315723 ULBYFCSWHLRLQK-AREMUKBSSA-N 432.568 3.743 0 50 IHAA O=C(c1ccncc1Cl)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857669995 IUGPVZNBCZUROL-LJQANCHMSA-N 441.959 3.974 0 50 IHAA COc1ccc(CN2C[C@@H](C(=O)O)C3(CCOCC3)C2)cc1OCc1ccccc1F 1857683591 XNPUAHHBLFUJJA-IBGZPJMESA-N 429.488 3.727 0 50 IHAA O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NS(=O)(=O)c1nccs1 2325739292 GFNYCQGWYLNGDC-UHFFFAOYSA-N 429.498 3.868 0 50 IHAA COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 655877 IZTBYZSDUIMTLV-INIZCTEOSA-N 429.325 3.794 0 50 IHAA Cc1ccccc1-c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1 2818880 XVPSBQRVFHWNRB-UHFFFAOYSA-N 431.517 3.788 0 50 IHAA O=C(CCc1ccc2c(c1)OCO2)NC[C@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1 12021706 WHYDGWWQUMYCDH-QGZVFWFLSA-N 437.883 3.578 0 50 IHAA CCOCCCNC(=O)c1c(CCc2ccccc2)n(Cc2ccccn2)c(C)cc1=O 12190337 VRFYMIREZUETSE-UHFFFAOYSA-N 433.552 3.542 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccc(C)cc3)cnc21 14534670 JHCGVQCAMAOTDN-KRWDZBQOSA-N 436.512 3.738 0 50 IHAA CC(C)n1cc(C(=O)N[C@@H](C)c2ccco2)c(=O)c(C(=O)N(C)CCc2ccccc2)c1 14952775 BVUMADQYQWYMHG-SFHVURJKSA-N 435.524 3.828 0 50 IHAA O=CN1CCN(Cc2ccc(OCC[C@H]3CCCCN3C(=O)CC3CCCC3)cc2)CC1 14984531 HYIOPMNWZRAEOW-XMMPIXPASA-N 441.616 3.691 0 50 IHAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(CCc2ccccc2)[C@H](CCO)C1 36385664 PTDHVCAMJXFRPV-RUZDIDTESA-N 436.575 3.740 0 50 IHAA C[C@H]1[C@H](NC(=O)c2ccc(-c3nnc(S)o3)cc2)[C@H](C)CCN1C(=O)OC(C)(C)C 328592891 FEDHSCWQCBKDEV-DVOMOZLQSA-N 432.546 3.789 0 50 IHAA O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3C[C@@H]4CCC(=O)c5cccc3c54)ccc21 464457503 FRFBWBMTGLRBJU-HNNXBMFYSA-N 443.480 3.784 0 50 IHAA O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1 1319279300 MHYKFWPEPINILS-CYBMUJFWSA-N 425.476 3.609 0 50 IHAA O=C(CS[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)Nc1ccc(Br)cc1 778038 CPKBLHYIIVQGLW-OAHLLOKOSA-N 437.290 3.592 0 50 IHAA CC(C)CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1 860688 XHYNXSNREBWHIY-UHFFFAOYSA-N 439.331 3.552 0 50 IHAA CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 1063895 LWJWOOSNRIMNJG-UHFFFAOYSA-N 446.525 3.622 0 50 IHAA biogenic,in-vitro COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCSC)ccc1OCc1ccccc1 4113661 ZDVOGXVGNFDBRZ-OAQYLSRUSA-N 442.537 3.808 0 50 IHAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 8397017 RRKMURUVMRTDEW-UHFFFAOYSA-N 426.494 3.538 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2cc4ccccc4[nH]2)CC3)CC1 11997015 WLEKBGZHVIZRQJ-NRFANRHFSA-N 438.572 3.507 0 50 IHAA Cc1cc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4ccoc4)c3)CC2)c(=O)[nH]c1C 12056876 NHOWYGKJCVAZFT-UHFFFAOYSA-N 449.551 3.900 0 50 IHAA C[C@@H](Cc1cnccn1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 20917161 KFZVXUHBUIBHMQ-KRWDZBQOSA-N 440.979 3.905 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCCn2ccnc2)C4)cc1 67850281 SBRKZXXZWDHGFT-IBGZPJMESA-N 433.581 3.548 0 50 IHAA O=C1C[C@@H](Nc2ccc(I)cc2)C(=O)N1c1ccc(Cl)cc1 100516127 YLQAOEVQRLBQMB-CQSZACIVSA-N 426.641 3.689 0 50 IHAA C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 135833834 IUKLSMSEHKDIIP-RZNVUHDWSA-N 431.661 3.678 0 50 IHAA O=C(O)CNC(=O)Cc1ccc(NC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1 170672235 IAKWGIXTUAMICJ-FPYGCLRLSA-N 440.805 3.754 0 50 IHAA CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1ccc2ccccc2n1 729986062 UKPMPMHBOKWVCL-SANMLTNESA-N 443.503 3.913 0 50 IHAA Cc1nn(-c2ccc(C(=O)NCCCn3ccnc3C(C)C)cc2)c(=O)c2ccccc12 828161274 WUOZQAMTOKIHOX-UHFFFAOYSA-N 429.524 3.834 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1NC(=O)c1ccccc1OC 1848442538 ZRMSYAJRHFETKB-UHFFFAOYSA-N 430.457 3.896 0 50 IHAA O=C(Nc1nc2cc3c(cc2s1)OCO3)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1 2325823263 LTHCYPPHVNRAKI-ZDUSSCGKSA-N 447.925 3.832 0 50 IHAA Cc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 634929 PBWYTMIUIBOSHS-UHFFFAOYSA-N 440.956 3.736 0 50 IHAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)NCc4ccco4)cc3)CCOCC2)cc1 658316 XDACYJGTXAYBCX-UHFFFAOYSA-N 434.492 3.905 0 50 IHAA CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C(=O)OCC)c1C 2837818 CKQLXFMPALCCMT-UHFFFAOYSA-N 437.543 3.548 0 50 IHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSC(C)(C)C)cc2)cc1 2884628 QQZMFTSMUCIWPK-UHFFFAOYSA-N 436.599 3.782 0 50 IHAA O=C1C(Cl)=C(NC2CCCCC2)C(=O)N1c1ccc(I)cc1 3946955 DLNGYFJMGRQNAZ-UHFFFAOYSA-N 430.673 3.537 0 50 IHAA O=C1CCC(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cc(F)ccc2F)=NN1 12433123 PMUAMBHDMVDKLB-DEOSSOPVSA-N 436.462 3.966 0 50 IHAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N[C@@H](C)Cc3ccsc3)c2=O)CC1 14973263 RGBZXLCNPDPEPC-KRWDZBQOSA-N 429.586 3.724 0 50 IHAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ncc(C)c(OC)c4C)CC3)c2c1 20177558 OSWUNLUQQHBTEL-UHFFFAOYSA-N 437.540 3.530 0 50 IHAA COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2 20913580 IUDWPERKMMWEMY-HXUWFJFHSA-N 447.583 3.526 0 50 IHAA COc1ccc(C2=NN[C@@H](c3ccc4c(c3)OCCCO4)[C@H]2O)c(OCc2ccccc2)c1 25575573 NSCYFZBTMVNIKH-AZGAKELHSA-N 446.503 3.845 0 50 IHAA O=C(O)[C@@H](Cc1ccccc1)n1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O 40396614 OQCHAHLLUYCAHC-OAQYLSRUSA-N 428.423 3.719 0 50 IHAA Cc1cc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)nc(N2CCCCC2)n1 65364173 BBZHDLACNDNBFL-UHFFFAOYSA-N 432.931 3.922 0 50 IHAA COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(OC(F)(F)F)c4)C3)[nH]n2)cc1 169754315 XCRVFKLTEBLYPX-INIZCTEOSA-N 446.429 3.993 0 50 IHAA C[C@H](NC(=O)c1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1)[C@@H]1COc2ccccc21 170592178 CBNYNRIXQWEHPA-SJCJKPOMSA-N 445.397 3.884 0 50 IHAA CC(=O)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239229117 USQQQIOFMAIXEB-PPMYUTJDSA-N 427.456 3.666 0 50 IHAA CSCC[C@H](C(=O)Nc1nc2ccc(F)cc2s1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247514743 JNZKBOVMUMNORJ-UMVBOHGHSA-N 435.546 3.671 0 50 IHAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@]4(C)CC(=O)[C@@]32O)C1 257348147 BTCDWECIWQGRNF-YMLGFLIUSA-N 434.573 3.823 0 50 IHAA C[C@H]1C[C@H](NC(=O)C2(c3cccc(Br)c3)CC2)c2ccsc2S1(=O)=O 461632891 QZDLOUGDJPGQMQ-NHYWBVRUSA-N 440.384 3.966 0 50 IHAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1Cc2ccccc2C(=O)O1)OCCO3 817339395 HBKVZOXIXHUACA-WAIKUNEKSA-N 433.504 3.955 0 50 IHAA COc1ccc2c(=O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)c[nH]c2c1 888089018 CVCGWCIVYITPEF-GXKKKHDSSA-N 433.552 3.572 0 50 IHAA Cc1ccc(-n2nc(Br)cc2C(=O)Nc2ccc3c(c2)C(=O)NCCC3)cc1 1875337087 SQAUUOKQGPXVNA-UHFFFAOYSA-N 439.313 3.872 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(=O)OC23CCCCC3)sc2c1CC(C)(C)OC2 717327 FLRAHBUDZNPBKZ-AWEZNQCLSA-N 435.542 3.981 0 50 IHAA biogenic COc1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 972028 AQNOUSDPKQDHHE-UHFFFAOYSA-N 426.494 3.892 0 50 IHAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 1134986 CPGFMGRORFHTGJ-OAQYLSRUSA-N 432.432 3.504 0 50 IHAA CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1139613 FKVKJBXVSRZBOX-UHFFFAOYSA-N 438.549 3.788 0 50 IHAA COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1 1166534 DVJIYRYTNDOXMU-UHFFFAOYSA-N 426.279 3.735 0 50 IHAA COC(=O)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 4730314 AZEPAMOXAPZAQY-UHFFFAOYSA-N 426.509 3.706 0 50 IHAA CC(C)c1nc(CNCc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)nc3sccn23)cs1 12317652 FACMZFZMHGUVDC-OKILXGFUSA-N 433.603 3.515 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccc(Cl)cc1Cl 16425866 FENGIIRWKRTRNA-UHFFFAOYSA-N 433.382 3.668 0 50 IHAA COc1ccc(CNC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1 16974141 YAGCYIKOQLSVHW-FMIVXFBMSA-N 440.550 3.607 0 50 IHAA Cc1ccc(CSCC(=O)Nn2c(S)nc3sc4c(c3c2=O)CCCC4)cc1 17097685 ORBMUWLGRKXQGL-UHFFFAOYSA-N 431.608 3.937 0 50 IHAA COc1ccc(NC(=O)N2CCN(c3ccc(Nc4cccc(C)n4)nn3)CC2)c(C)c1 67620815 LMUUSLMNMHTGJU-UHFFFAOYSA-N 433.516 3.595 0 50 IHAA C[C@]1(C(=O)c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN21 100689543 CBDNGZBGXXDVRS-RNLGNXJRSA-N 435.483 3.838 0 50 IHAA CN(Cc1cccs1)C(=O)CN1C(=O)N[C@@H](c2ccccc2OCc2ccccc2)C1=O 170598291 MAKCGAZCKABRPI-QFIPXVFZSA-N 449.532 3.579 0 50 IHAA COC(=O)c1cn(C[C@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588089 OYPQDIATDZRQQE-GOSISDBHSA-N 430.439 3.915 0 50 IHAA COC(=O)c1ccc(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1F 464769972 AVACHHUGRKMHGJ-VWLOTQADSA-N 432.451 3.802 0 50 IHAA COC(=O)c1csc(-c2cccc(CNC(=O)[C@@H]3C[C@H](c4ccccc4)OC3=O)c2)n1 809795930 XLIQBFYUIGGICM-PKOBYXMFSA-N 436.489 3.517 0 50 IHAA CCOc1cc(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc(OCC)c1OCC 823362643 AOXRPFDLLCPIIT-UHFFFAOYSA-N 431.562 3.858 0 50 IHAA CC[C@H](C)[C@H](NC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(=O)cc(C)oc12)C(=O)OC 823491156 FGYFKTDCNNXJOW-RBZFPXEDSA-N 441.480 3.616 0 50 IHAA biogenic O=C(c1n[nH]c2ccccc12)N1CCN(C(=O)[C@@]2(Cc3ccccc3)C[C@H]3CC[C@H]2C3)CC1 1875262246 HBXNZSWVWIVDKX-IZVMNLJQSA-N 442.563 3.896 0 50 IHAA O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCO[C@H](c2cccc3ccccc23)C1 1875308147 SAUHZDCVXGBTTB-DEOSSOPVSA-N 425.488 3.664 0 50 IHAA COc1ccccc1CN(C)C(=O)CCCNS(=O)(=O)c1ccc2ccccc2c1 1875390371 BXSCRLUQTFKARI-UHFFFAOYSA-N 426.538 3.566 0 50 IHAA O=C(NCc1ccc(CO)cc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862035 GXCFLZFSKBERHW-UHFFFAOYSA-N 449.514 3.964 0 50 IHAA Cc1cc(C(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)C2=CCCCC2)CCO3)oc1C 2332238219 GMXOXQJPYQWRLU-REQZEPKWSA-N 448.585 3.833 0 50 IHAA COC(=O)c1c(NC(=O)CCCOc2ccccc2C)sc2c1[C@H](C(=O)OC)CC2 1772514 ZYYPTDUSLBSKBM-CQSZACIVSA-N 431.510 3.844 0 50 IHAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 8589807 MLKNZABFGRREGJ-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)NCCc2ccccc2)c(OC)c1 8593176 VMCGPAOHICETNV-XMMPIXPASA-N 430.504 3.760 0 50 IHAA biogenic Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)oc2c1 8612420 YWYSPZSDAOTZKM-UHFFFAOYSA-N 426.494 3.528 0 50 IHAA CCn1nc(C)cc1C(=O)N(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 12476669 RRFOGELBMGAFMJ-JOCHJYFZSA-N 429.653 3.794 0 50 IHAA Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)Cc4ccsc4)CC3)c2)s1 12715654 MWIOBAPVPUFFLQ-UHFFFAOYSA-N 426.567 3.995 0 50 IHAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCc4ccccc43)n2)cc1NC(=O)C(C)C 16648512 SJCNKPZHTIQLOB-SFHVURJKSA-N 444.535 3.964 0 50 IHAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CCC3)c1 17097944 YTEPMZAPEZOLLT-UHFFFAOYSA-N 432.498 3.700 0 50 IHAA CC[C@H](C(=O)N[C@@H](C)Cn1ccc(C(F)(F)F)n1)n1nc(C(F)(F)F)c2c1CCC2 20607652 LCZHATCMILARTQ-CMPLNLGQSA-N 437.388 3.762 0 50 IHAA COc1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 95863084 HWOZPWSVHRWXJU-XMMPIXPASA-N 432.564 3.842 0 50 IHAA COc1nc(C(=O)N2C[C@H](OC)C[C@H]2c2nc(-c3cccnc3)c[nH]2)cc2ccccc12 170682952 PXRKLPTWLVTWBH-UTKZUKDTSA-N 429.480 3.631 0 50 IHAA Cc1ccc(OCCNC(=O)NCc2noc(-c3cccc(Br)c3)n2)cc1 242106213 WHXCUMCVNSNXAA-UHFFFAOYSA-N 431.290 3.686 0 50 IHAA Cc1nn(CC(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1-c1ccccc1 443945706 JMMXFEQRBSXKCF-HSZRJFAPSA-N 430.552 3.963 0 50 IHAA CCOC(=O)c1sc([C@H](C)NC(=O)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)nc1C 499776201 WOCJTUSZSAIMHM-RYRKJORJSA-N 444.601 3.994 0 50 IHAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl)c1ccco1 836649 UKQLUYPOWROZCA-LLVKDONJSA-N 428.128 3.741 0 50 IHAA CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1cc(C(F)(F)F)ccc1Cl 1138897 IUADVKNFXJYWKW-UHFFFAOYSA-N 426.888 3.964 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1cccs1 8425298 LBYRYAHQGKMPRG-FYXHJSOBSA-N 444.965 3.513 0 50 IHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H]2CCCN(C)C2)O3)c1 11975655 HQYNQJIRQUUSMS-HNAYVOBHSA-N 444.959 3.786 0 50 IHAA CC[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 11982252 MLUJYWAWXAYCNH-QFQXNSOFSA-N 433.552 3.768 0 50 IHAA CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C(C)C 12047674 WCOVICDXVWVMEJ-QGZVFWFLSA-N 436.535 3.806 0 50 IHAA CCOC(=O)c1ccc(CNC(=O)CC[C@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)o1 12100270 KPIUXZVXMIGUDO-AREMUKBSSA-N 448.519 3.897 0 50 IHAA CCOc1ccc2nc(N3CCC(C(=O)NCc4ccccc4OC)CC3)nc(C)c2c1 12155052 RNPBXKJONFCYCJ-UHFFFAOYSA-N 434.540 3.878 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccc(O)cc3)[nH]2)cc1 12411050 PICJPFDLISICHH-UHFFFAOYSA-N 425.510 3.922 0 50 IHAA Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@H](NCc1cc3ccccc3[nH]1)C2 14748214 PPHTYOFZVMRREZ-IBGZPJMESA-N 431.515 3.618 0 50 IHAA COc1ccc(CCC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccccn4)c3O2)cc1OC 14881074 JSHPBPUICOPGKG-IBGZPJMESA-N 436.483 3.957 0 50 IHAA COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 19962110 QNWLCWNZNIWTDM-NRFANRHFSA-N 427.464 3.557 0 50 IHAA COCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(Cl)cc3Cl)nc21 20605708 MRUYCNZQCPZWIB-UHFFFAOYSA-N 440.308 3.861 0 50 IHAA COc1ccc(Cc2noc(CN3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1OC 55414695 XJSSTCFEOCUNHC-UHFFFAOYSA-N 442.947 3.962 0 50 IHAA COc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1F 263616867 KZFPEVRVFPFYAI-MRXNPFEDSA-N 427.432 3.879 0 50 IHAA COc1ccc(-c2nnc(C)o2)cc1NC(=O)CCSc1ccc2c(c1)OCCO2 952965018 CNRMIYGBTCLRIQ-UHFFFAOYSA-N 427.482 3.946 0 50 IHAA COc1cccc(CN(CCc2c[nH]c3ccccc23)C(=O)[C@H]2CCCN(C(N)=O)C2)c1 952972661 PXJGDPYKFDDJBF-FQEVSTJZSA-N 434.540 3.539 0 50 IHAA O=C(NC1CC2(CCN(C(=O)c3cn4ccccc4n3)CC2)C1)c1cccc(Cl)c1F 1875327398 UONLQVSIWYUPCJ-UHFFFAOYSA-N 440.906 3.942 0 50 IHAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Br)o2)c(C(=O)OC)c1C 1117276 PVVHOJPBFUUJAQ-UHFFFAOYSA-N 443.319 3.933 0 50 IHAA COC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1143696 FIIKEQAMHBJJJO-UHFFFAOYSA-N 438.505 3.859 0 50 IHAA COc1cc2c(cc1OC)-c1nnc(-c3cc(OC)c(OC)c(OC)c3)n1C(C)(C)C2 2485585 CLJWQEQJQVYTGU-UHFFFAOYSA-N 425.485 3.946 0 50 IHAA CN(C)S(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 2874701 GAABTACMYZZNNK-UHFFFAOYSA-N 435.855 3.610 0 50 IHAA Cc1c(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 2982591 GRAAFMHTGVSWHO-UHFFFAOYSA-N 448.874 3.951 0 50 IHAA Cc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c(C)c1 2982640 AVRQFXQRSUUQSG-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 4121040 DTYODYNSUABSMQ-UHFFFAOYSA-N 446.345 3.525 0 50 IHAA O=C(CSc1ccccc1)Nc1cnn(CC(=O)N2CCCC[C@H]2c2ccccn2)c1 12163163 WTLWYARYBCSIAV-NRFANRHFSA-N 435.553 3.763 0 50 IHAA CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCCC[C@@H]2c2ccccn2)nn1 12164736 SACOQNABIMKMET-OAQYLSRUSA-N 435.503 3.780 0 50 IHAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3ccoc3)CC2)O1)c1ccccc1C(F)(F)F 14888466 UXARWULKMXQQPI-MRXNPFEDSA-N 436.430 3.882 0 50 IHAA O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16447477 YNMPAGLFIKMPQW-DEOSSOPVSA-N 439.559 3.973 0 50 IHAA COc1cc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc(OC)c1OC 19549844 RQIVCXZPRRXILY-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(NC(=O)C(C)(C)C)c(Cl)n1 35270530 FIIAVPQYWZOZSI-STQMWFEESA-N 439.940 3.843 0 50 IHAA in-vitro Cc1nc2sccn2c1CN1CCC(n2nccc2NC(=O)Cc2ccccc2)CC1 63870122 XDFVUUMIJDJOAT-UHFFFAOYSA-N 434.569 3.919 0 50 IHAA C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 100519702 IQDIERHFZVCNRZ-WYRMSFGHSA-N 429.645 3.886 0 50 IHAA CCOc1cc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)n2)ccc1OC 169758264 OXKUFQHOBLTYDI-IBGZPJMESA-N 437.431 3.813 0 50 IHAA Cc1noc(CCC(=O)Nc2cc(C(F)(F)F)ccc2I)n1 170606426 ZSBFEZADKRCTFV-UHFFFAOYSA-N 425.148 3.573 0 50 IHAA CCOC(=O)c1csc([C@@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)n1 170611809 WOEBTMWJOOJHBW-ABAIWWIYSA-N 431.539 3.730 0 50 IHAA C[C@H](OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)C(=O)c1ccccc1 239231218 VDRFPLUIQRTPGT-QVVSYTDXSA-N 441.483 3.672 0 50 IHAA COc1ccccc1N1CCN(C(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)CC1 245256059 NBWZDHAQUVLXRT-WGSAOQKQSA-N 431.577 3.675 0 50 IHAA Cc1ccc(-c2nn3ccn(Cc4ccc(Br)cc4F)c(=O)c3c2CO)cc1 263618221 RUDXTKVEUTUZDT-UHFFFAOYSA-N 442.288 3.914 0 50 IHAA Cc1cccc(-c2nnc3n2C[C@@H](c2nc([C@H]4CCC(=O)N(CC5CCC5)C4)no2)CC3)c1 856538983 HYAJAHGXWXKECE-PMACEKPBSA-N 446.555 3.873 0 50 IHAA CC(C)c1ccc(N2C[C@@H](C(=O)N3CCC(c4nnc5ccccn45)CC3)CC2=O)cc1 952974520 IVWNXPVMULLWOG-FQEVSTJZSA-N 431.540 3.612 0 50 IHAA Cc1cc(-c2cc(S(=O)(=O)NCCc3csc(-c4cccnc4)n3)c(C)s2)n[nH]1 1506408412 DUKXPUHBEJQLDI-UHFFFAOYSA-N 445.595 3.795 0 50 IHAA O=S(=O)(c1ccccc1)N1C[C@@H]2CCN(c3nc(C(F)(F)F)nc4ccccc34)[C@@H]2C1 1775988562 WXMMKDGWAOQGJV-KBXCAEBGSA-N 448.470 3.548 0 50 IHAA CC1(C)CCCCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C1 1875354843 QKDNZFWZOHRDTH-LJQANCHMSA-N 432.611 3.902 0 50 IHAA O=C(N[C@H]1CCOc2ccccc2C1)C1(S(=O)(=O)c2ccc(F)cc2)CCCCC1 1875361085 PGRBRQGOXMVNCM-IBGZPJMESA-N 431.529 3.812 0 50 IHAA C[C@@](O)(C1CCN(C/C=C/CN2CCC([C@@](C)(O)C(F)(F)F)CC2)CC1)C(F)(F)F 2325738170 QALZGXUPMZQXDV-GVKUHWBJSA-N 446.476 3.593 0 50 IHAA O=C(N[C@H](C(=O)O)c1ccc(OCc2ccccc2)cc1)C1C[C@H]2COC[C@@H](C1)C2(F)F 2325876321 QZEVPEBQDZPZFD-QYYYHEGRSA-N 445.462 3.815 0 50 IHAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccco2)cc1 1114776 GJWLBUQJIONCPB-FQEVSTJZSA-N 435.505 3.819 0 50 IHAA CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)c(Cl)c1 2852417 LNPJMSJSVBVHFL-UHFFFAOYSA-N 445.368 3.623 0 50 IHAA O=C(NCc1ccccn1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 9410570 MDRYMFTVWPUVFC-RDTXWAMCSA-N 445.401 3.597 0 50 IHAA CCN1CCC[C@H]1CN(CC1CCN(CCOC)CC1)C(=O)c1cc2sccc2[nH]1 11769702 SPMCMHFKJFYLJJ-IBGZPJMESA-N 432.634 3.514 0 50 IHAA COC[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1 12281375 BIKGXNCTNVJMRO-MZNJEOGPSA-N 446.975 3.554 0 50 IHAA CN(CCc1nc2cc(Cl)ccc2[nH]1)C(=O)c1cn(Cc2ccccc2Cl)nn1 12430594 NOPVUZFECXKUID-UHFFFAOYSA-N 429.311 3.824 0 50 IHAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)CCc2ccccn2)CC1 12434862 QLRJDLDSASQJBM-UHFFFAOYSA-N 448.527 3.727 0 50 IHAA CC(C)n1cc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)cn1 12472895 GORUTORTTMGREQ-HXUWFJFHSA-N 429.584 3.519 0 50 IHAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccoc3)CC2)N1CCc1ccccc1 14540702 SRAILXPAZIITNB-UHFFFAOYSA-N 444.535 3.716 0 50 IHAA COc1ccccc1C(=O)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1 14956168 BKRQXELVSRPDKA-GOSISDBHSA-N 438.553 3.536 0 50 IHAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1=O 14990741 FCMLVANVTSIVJG-MRXNPFEDSA-N 437.927 3.595 0 50 IHAA O=C(COc1ccc(Cl)cc1)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1 19888803 RTOXDPXFZVDSMY-UHFFFAOYSA-N 427.976 3.528 0 50 IHAA Cc1cc(C(=O)NCCOc2cccc(CN(C)Cc3cccc4cccnc34)c2)n(C)n1 19940118 OCBGJQQYHQVXMP-UHFFFAOYSA-N 443.551 3.718 0 50 IHAA CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)n1 100564263 HQNKIRAWOBNMQY-UHFFFAOYSA-N 443.525 3.568 0 50 IHAA O=C(NCCS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1Cl 263639627 ATIGYKRLAZMYJX-UHFFFAOYSA-N 427.231 3.611 0 50 IHAA CN(C)S(=O)(=O)c1cccc(CN(c2cccc(CO)c2)C2Cc3ccccc3C2)c1 470871339 KSFCAXWJXVNMFE-UHFFFAOYSA-N 436.577 3.603 0 50 IHAA C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCNC(=O)[C@H]4Cc4nc5ccccc5o4)cc3c2C1 476853553 RHGSWLXPISBKGG-OYHNWAKOSA-N 442.519 3.617 0 50 IHAA CC(C)c1nnc(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)o1 486913381 RXVJOMPVSSQBMW-UHFFFAOYSA-N 427.423 3.846 0 50 IHAA O=C(NC[C@H]1CS(=O)(=O)c2ccccc21)Nc1ncc(Cc2cccc(F)c2)s1 1310098879 ROOBBGICWLAIBY-AWEZNQCLSA-N 431.514 3.566 0 50 IHAA O=C(Cc1ccc2c(c1)CCO2)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775972273 WBQODQMWZGSIKG-HSZRJFAPSA-N 426.516 3.720 0 50 IHAA COc1ccc(CN2CCC3(CC2)OCCc2cc(C(=O)O)sc23)c(OC)c1OC 1857695151 WLUXYGXVJWVZHS-UHFFFAOYSA-N 433.526 3.536 0 50 IHAA CC(C)(Cc1nc(Cn2nccn2)nn1-c1cc(F)c(F)c(F)c1)OCc1ccccc1 1875347561 PSWCPOGULOCGKQ-UHFFFAOYSA-N 442.445 3.862 0 50 IHAA CC(C)(C)c1nc(N2CCC[C@H](n3cccn3)C2)cc(N2CCC[C@@H](n3cccn3)C2)n1 2325723685 UZNXNVVKIJUSDA-BGYRXZFFSA-N 434.592 3.850 0 50 IHAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)cc3OC)n2)c(OC)c1 671653 VVASUEVTCCRYER-UHFFFAOYSA-N 437.452 3.621 0 50 IHAA COc1ccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 840652 GRNKARYYHAHLEC-UHFFFAOYSA-N 440.521 3.570 0 50 IHAA COc1ccccc1CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 875772 QPONBXAGPXUQSQ-UHFFFAOYSA-N 440.521 3.570 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(C(C)=O)c1C 2731374 AMTCGLMOOZTAAN-UHFFFAOYSA-N 435.483 3.810 0 50 IHAA CCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 3462469 AXFNXCLODLUUOO-UHFFFAOYSA-N 435.760 3.974 0 50 IHAA COc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3ccc(-c4ncc[nH]4)s3)C2)cc1OC 11663272 HNIQHBCZZPJAHA-OAHLLOKOSA-N 425.510 3.891 0 50 IHAA O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(Cc3ccc4cccnc4c3)CC2)N1 11840149 KJSDMJLQDDCZTG-SANMLTNESA-N 428.536 3.658 0 50 IHAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)Cc2c(F)cccc2Cl)CC3)n1 11913395 INCSFPBJRLULHX-SFHVURJKSA-N 429.923 3.670 0 50 IHAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)NC[C@H]1Cc2cccc(-c3ncccc3C)c2O1 11995936 GGKVVBUBRXIYGX-WIYYLYMNSA-N 443.503 3.611 0 50 IHAA CCOCCCNC(=O)c1c(CCc2ccccc2)n(Cc2ccncc2)c(C)cc1=O 12247738 DXHWNAPFCVCDBZ-UHFFFAOYSA-N 433.552 3.542 0 50 IHAA CC[C@@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O 20451941 MYZAQNOIQRYLOU-QFIPXVFZSA-N 446.642 3.977 0 50 IHAA COCCCn1c(CN2CCc3c([nH]c4ccccc34)[C@H]2C(C)C)cnc1S(C)(=O)=O 20995486 YQYFLSMMCKOPQG-JOCHJYFZSA-N 444.601 3.560 0 50 IHAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc4nonc4c3)CC2)c1 67459559 ANAWEESJZFBGPN-UHFFFAOYSA-N 436.512 3.511 0 50 IHAA CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3ccc(C)cn3)nn2)CC1 72140554 PIUABGFMTXENQO-UHFFFAOYSA-N 433.516 3.676 0 50 IHAA C=CC(=O)NCc1ccc(C(=O)Nc2ccc(OCc3cn4ccccc4n3)cc2)cc1 216938644 PIZIVIMVYXSLIA-UHFFFAOYSA-N 426.476 3.968 0 50 IHAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)CC1 238882190 CREOEBMBSLKTPF-YHBQERECSA-N 444.579 3.547 0 50 IHAA CN(C)CCNC[C@H](O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 239309330 HJMXAOVPXYXKMS-BKMJKUGQSA-N 438.660 3.894 0 50 IHAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)[C@@H]3CCCC[C@H]3C1=O)CC2 242038571 VMFRXLRGUXWEOY-REHUZNOOSA-N 434.536 3.784 0 50 IHAA COc1ccccc1N(CC(=O)NCc1cccc(C)c1)S(=O)(=O)c1ccc(F)cc1 303445281 GUMOLBUKVWIMGY-UHFFFAOYSA-N 442.512 3.654 0 50 IHAA Cc1ccc(Br)c(S(=O)(=O)Nc2cnc3c(Br)cccn23)c1 328594156 VOHWNESHNPPWSC-UHFFFAOYSA-N 445.136 3.969 0 50 IHAA O=C(CCCc1ccc(Cl)cc1)N1CCC[C@@]12CCCN([C@H]1CC[C@H](O)CC1)C2=O 2356134682 XTMHCTGHJJQZMA-PQNGQFLHSA-N 432.992 3.950 0 50 IHAA Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 1145539 BDWKCOGVWYKYPG-AWEZNQCLSA-N 443.960 3.999 0 50 IHAA COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2192082 HXVMTVKDXDOWHQ-INIZCTEOSA-N 436.308 3.859 0 50 IHAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)COc3ccccc3)c2C(N)=O)C1 2881063 WZUQJHQIZOAPIZ-CYBMUJFWSA-N 445.610 3.890 0 50 IHAA CCCCOC(=O)c1cccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 3953481 JOEATBKKSNKBFF-UHFFFAOYSA-N 446.525 3.796 0 50 IHAA CCOc1cc(CN[C@H](CC)CO)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 8437950 KCWVIOPBCGLGSZ-QGZVFWFLSA-N 440.462 3.982 0 50 IHAA CC(C)c1c(C(=O)N(C)C2CCN(C)CC2)cnn1-c1nccc(-c2ccccc2F)n1 12149831 OMRBRRFMVDIXNL-UHFFFAOYSA-N 436.535 3.758 0 50 IHAA O=C(NCCN1CCCc2ccccc21)c1cc(COc2cccc3cnccc23)on1 12307847 GZTPVASYCDALKY-UHFFFAOYSA-N 428.492 3.984 0 50 IHAA Cc1ccc(C[C@]2(CCC(=O)N[C@H]3CCCN(Cc4ccccc4)C3)CCC(=O)N2)cc1 12451660 FGYOHPXYONRENZ-IGKIAQTJSA-N 433.596 3.747 0 50 IHAA CC(C)n1cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c(=O)c(C(=O)NC(C)(C)C)c1 12572511 SVCZSLLJPPSXHL-MRXNPFEDSA-N 427.423 3.584 0 50 IHAA O=C(Nc1ccnn1C1CCN(Cc2ccc(F)cc2F)CC1)c1ccc2c(c1)OCO2 12718783 UTOZIQKJDDXFFE-UHFFFAOYSA-N 440.450 3.979 0 50 IHAA O=C(N/C(=C\c1ccco1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1 16225633 YTUIVNQDECCXBB-MNWWFBHDSA-N 441.531 3.908 0 50 IHAA CCCCOc1cc(Br)c([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 16474776 FMNLHPZEJHPWGE-INIZCTEOSA-N 443.363 3.602 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc5cc[nH]c5c4)ccn3n2)cc1C 169750955 CRJVPWXLCFVTCM-UHFFFAOYSA-N 425.492 3.691 0 50 IHAA Cc1ccc(-n2c(C3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)n[nH]c2=O)cc1 169779754 SQJVDHRYCABDBD-UHFFFAOYSA-N 430.430 3.908 0 50 IHAA C[C@H](OC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1)c1nc2ncc(Br)cc2[nH]1 170629755 AWKQRTDEYKLINP-RYUDHWBXSA-N 437.338 3.609 0 50 IHAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCc1ccco1 253470974 JHSXKEGBEJYPMC-KRWDZBQOSA-N 433.416 3.659 0 50 IHAA COCCn1ccc2c(OCC(=O)Nc3cc(Cl)ccc3-n3cncn3)cccc21 263588432 UEIMHUNNNUVRCG-UHFFFAOYSA-N 425.876 3.539 0 50 IHAA O=C1Nc2ccccc2O[C@H]1CC(=O)N1CCC(c2cccc(Br)c2)CC1 466787368 HZMNIGHINNIAEG-IBGZPJMESA-N 429.314 3.945 0 50 IHAA OC1(c2scnc2Br)CCN(Cc2nc(C(F)(F)F)cs2)CC1 797524950 UGKPLBJAQMHKNA-UHFFFAOYSA-N 428.299 3.865 0 50 IHAA O=C(Nc1cnc2c(F)cccc2c1)C(=O)N(CCc1ccccc1)Cc1ccncc1 1875299938 CARDWEAQKZDBLX-UHFFFAOYSA-N 428.467 3.979 0 50 IHAA COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1 884809 WNHWWWRVIVZOGT-UHFFFAOYSA-N 427.460 3.797 0 50 IHAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C\c3sccc3C)c2=O)=N1 1158937 FCBUCTYPTWVZRX-FJJYYWMZSA-N 444.603 3.618 0 50 IHAA CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1 2917406 CHOOCKOZXCFEJI-UHFFFAOYSA-N 432.480 3.704 0 50 IHAA CCOc1cc([C@H]2[C@H](C(=O)O)c3cc(OCC)c(OCC)cc3C(=O)N2C)ccc1O 4118716 ZWZNGKXDUVATCL-RTWAWAEBSA-N 429.469 3.583 0 50 IHAA CN(Cc1ccccc1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 14947820 FUFJFLPYGLNIQS-VWLOTQADSA-N 427.548 3.703 0 50 IHAA Cc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 15835806 BILMFPOBGJVTAH-UHFFFAOYSA-N 449.576 3.539 0 50 IHAA Cc1ccc(OC(=O)C[C@@H]2CS(=O)(=O)C[C@H]2CC(=O)Oc2ccc(C)c(C)c2)cc1C 25558349 FQRDNFLOCBDDPS-WOJBJXKFSA-N 444.549 3.872 0 50 IHAA CSCC[C@H](NC(=O)c1sc(-c2ccc(OC(F)(F)F)cc2)nc1C)C(=O)O 206402812 CDMFSRGZWGPOHV-LBPRGKRZSA-N 434.461 3.953 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2cnccc2-c2ccccc2)cc1 225501016 LBZIYVKMDVCMAC-UHFFFAOYSA-N 439.537 3.797 0 50 IHAA O=C(NC1CCCC1)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc2c1CCC2 225765122 OWWBZGDRILUOGN-DSIZOQBWSA-N 428.554 3.761 0 50 IHAA C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@]2(O)CCCC[C@H]2C1 238937464 VQJMILKSUUHGTB-XOWTYJCDSA-N 425.525 3.593 0 50 IHAA biogenic CSCC[C@H](C(=O)OCc1nc2ccccc2s1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247513179 IYFQDVNDMFWUTK-IIAWOOMASA-N 432.567 3.636 0 50 IHAA CC[C@H]1NC(=O)N(c2cccc(NC(=O)N3CCCN(Cc4ccccc4)C[C@H]3C)c2)C1=O 253424943 MOGROSRKMWZGFN-XMSQKQJNSA-N 449.555 3.650 0 50 IHAA CC(C)CC(=O)N[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21)c1ccccc1 2325739291 FSDZBDPGLIHOKU-WIYYLYMNSA-N 448.972 3.578 0 50 IHAA Cn1cc(N(C(=O)c2ccccc2)[C@@H](C(=O)NCc2ccccc2)c2ccccn2)cn1 2325827229 ZPJIULCEASUWNC-HSZRJFAPSA-N 425.492 3.520 0 50 IHAA Cn1nc(C2CC2)cc1C(=O)N1CCC([S@@](C)(=O)=NC(=O)C2CCC(C)(C)CC2)CC1 2332238881 OXPQMYBNJIAGNR-WJOKGBTCSA-N 448.633 3.743 0 50 IHAA COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 979698 SYYIHBHJPWINCB-UHFFFAOYSA-N 430.570 3.643 0 50 IHAA COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 1132699 AAKKTXLVHXGJSL-UHFFFAOYSA-N 441.867 3.844 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccccc2OC)cc1 1133485 KVSOFDOQOMBOQB-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA O=C(Nc1cc(F)ccc1F)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9211077 KCNLINCFONFZEI-AWEZNQCLSA-N 426.471 3.686 0 50 IHAA CCn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1 9262792 WBMSWGDJYUPQKL-UHFFFAOYSA-N 427.505 3.739 0 50 IHAA CCc1nc2cc(C(=O)NCCc3ccco3)cc(NC(=O)c3ccccc3OC)c2n1C 11911246 UOLJZJRORNBNSB-UHFFFAOYSA-N 446.507 3.962 0 50 IHAA CCn1nc(C)cc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12030880 JHLPMEGGCZKCCP-QFIPXVFZSA-N 442.579 3.884 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1cccc(NC(C)=O)c1 12057970 JBVMFYOCVGFXRQ-UHFFFAOYSA-N 441.547 3.785 0 50 IHAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3c[nH]cn3)CC2)n1 12151136 DKAHSFKMTBAFBR-UHFFFAOYSA-N 441.532 3.764 0 50 IHAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccccc2F)cc1 12285412 VEFWQFRQBFRZDT-FQEVSTJZSA-N 443.544 3.613 0 50 IHAA CN(Cc1cnn(C)c1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 12438522 OJZNWQJSHTXUBG-UHFFFAOYSA-N 448.958 3.552 0 50 IHAA Cc1ccc(C[C@@]2(CCC(=O)N[C@H]3CCCN(Cc4ccccc4)C3)CCC(=O)N2)cc1 12451657 FGYOHPXYONRENZ-RPLLCQBOSA-N 433.596 3.747 0 50 IHAA COc1ccc2ccccc2c1CN[C@@H]1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 14744395 JEJXSOHTWDEFPG-LJQANCHMSA-N 432.568 3.855 0 50 IHAA O=C(c1ccc(F)cc1Cl)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778010 WIYDJIUEWZTJFR-OAHLLOKOSA-N 438.850 3.875 0 50 IHAA COc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)c(OC)c1 195416371 XBURRTUYWLXGOK-XEAGOBSMSA-N 444.487 3.514 0 50 IHAA C[C@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 229532790 MEMQQBUOSZAGAU-NTKDMRAZSA-N 442.003 3.883 0 50 IHAA O=C(N[C@H](CCO)C1CCOCC1)N[C@H](c1ccccc1C(F)(F)F)C(F)(F)F 482398485 NJPZUJIWFXPSSR-HUUCEWRRSA-N 428.373 3.786 0 50 IHAA N[C@@H]1CCO[C@H]([C@@H]2CCCN(C(=O)c3nn(-c4cccc(Cl)c4F)c4c3CCC4)C2)C1 1775988790 ISBOCBLBHGOZHY-SXGZJXTBSA-N 446.954 3.512 0 50 IHAA Cc1nc(C)c(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)o1 1857697159 YCUXERPCDXEMQD-NRFANRHFSA-N 439.556 3.920 0 50 IHAA NC(=O)N[C@H](CC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1)c1ccccc1 1875262434 AVXBSLLSUVGZCS-GOSISDBHSA-N 435.446 3.875 0 50 IHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@H]1CCc2cccc(O)c21 1875288244 TYIBWLPVDUQWLM-WMZOPIPTSA-N 440.507 3.530 0 50 IHAA O=C(NC[C@H]1Cc2ccccc2CN1C(=O)c1cccnc1F)c1cncc2ccccc12 1875389587 UGJYJFZBHOFFFZ-HXUWFJFHSA-N 440.478 3.766 0 50 IHAA COc1ccc([C@@H](C)Nc2cccc(Cn3ccccc3=O)c2)cc1CN1CCOCC1 2325726989 BSRZXQWXIUCNQH-HXUWFJFHSA-N 433.552 3.911 0 50 IHAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(F)c(Cl)c1 1109315 OJCKRZJWNFPPCO-UHFFFAOYSA-N 448.903 3.975 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(OC)ccc1Br 1168959 IZSVUEYGMDFRPY-GOSISDBHSA-N 431.286 3.786 0 50 IHAA COc1ccccc1N(C[C@@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1 2202192 KHJXYZPJFVWUAI-NRFANRHFSA-N 448.629 3.865 0 50 IHAA Cc1nn(-c2ccccc2)c2sc(C(=O)NC(=S)NCC(=O)c3ccccc3)cc12 2814365 AODINXSCASXLNZ-UHFFFAOYSA-N 434.546 3.883 0 50 IHAA Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 2828963 SJWBQWLPKMFBKI-GTRUEHEQSA-N 428.488 3.578 0 50 IHAA COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccc(OC)cc4OC)CC3)n2)cc1 9405490 WBHMDIXTKZKNCN-UHFFFAOYSA-N 438.484 3.618 0 50 IHAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)c1ccc(F)cc1Cl)CC2 11913092 RRFHDAFWHIBNDF-LJQANCHMSA-N 429.923 3.865 0 50 IHAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccco2)CCO3)C1 12167938 FENWKXCDZNOOOS-OAQYLSRUSA-N 425.573 3.755 0 50 IHAA CN(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CCc2c(c(C(=O)N3CCSCC3)nn2C)C1 14536421 DZYUDGXIQDNFBT-BHVBSVRVSA-N 442.673 3.615 0 50 IHAA Cc1ccc(C(=O)N[C@H]2CCCN(c3nc4ccccc4s3)C2)cc1N1CCNC1=O 14948821 VSLJSZNHLRDRET-KRWDZBQOSA-N 435.553 3.533 0 50 IHAA Cc1c(C(=O)N(C)Cc2cccs2)sc2ncnc(NCCCN3CCCC3=O)c12 14966538 XQYVFFAYIBNZPW-UHFFFAOYSA-N 443.598 3.758 0 50 IHAA Cc1cc(C(=O)N2CCOc3ccc(CN4CCOCC4)cc3C2)c2cccc(C)c2n1 15002016 RATLQSJSXZXLCJ-UHFFFAOYSA-N 431.536 3.719 0 50 IHAA O=C1Nc2c(-c3ccc(Cl)cc3)cnn2C[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 16626628 UKZJDPWHODYYBM-GOSISDBHSA-N 449.942 3.511 0 50 IHAA COC(=O)c1c(NC(=S)NCCc2ccc(OC)c(OC)c2)sc2c1CCCC2 17099151 TVOQATRRMCJCEF-UHFFFAOYSA-N 434.583 3.960 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2ccccc2OC)n1Cc1ccccc1 55099096 NAIHBRFRULGRMB-GOSISDBHSA-N 427.570 3.927 0 50 IHAA COc1cccc(C(=O)Nc2cnn(C[C@H]3CCCCN3C(=O)c3cccc(OC)c3)c2)c1 170611344 UTHYNAXWPDEFJR-OAQYLSRUSA-N 448.523 3.848 0 50 IHAA CCc1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)cc1 239302814 FORVXNHYHDOKPJ-XAISMOLKSA-N 432.557 3.687 0 50 IHAA COc1ccc(N(C)S(=O)(=O)c2ccc(OC[C@H]3CCOC3)c(F)c2)cc1Cl 466971803 WSAULOUCAITWAO-ZDUSSCGKSA-N 429.897 3.728 0 50 IHAA O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)N1CCC(O)(Cc2ccc(F)cc2)CC1 483269592 MMOJFOGZMKQDSR-YADHBBJMSA-N 430.495 3.964 0 50 IHAA NC(=O)N[C@@H](CC(=O)N1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1)c1ccccc1 787665073 OBOOEVCJXYBMAI-DEOSSOPVSA-N 443.547 3.963 0 50 IHAA Cc1ccc(-c2csc(=O)n2CC(=O)Nc2ccc(F)c(N3CCCNC3=O)c2)cc1 1875257277 TZACOVBFLUGUNW-UHFFFAOYSA-N 440.500 3.583 0 50 IHAA Cc1c(C(=O)NCCc2nn(C)c3ccccc23)sc2nc(-c3ccco3)nc(O)c12 1875262376 NPWPUTOQOHYYKF-UHFFFAOYSA-N 433.493 3.825 0 50 IHAA O=S(=O)(c1ccc(Cl)s1)N1CCC[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 1875270662 FFOIPRODLAIMDS-NSHDSACASA-N 439.902 3.706 0 50 IHAA CC(C)n1cc(Br)c(C(=O)N(CCNC(=O)C2(C(C)C)CCC2)C2CC2)n1 2325829092 ZZMRHJRSOLWCRY-UHFFFAOYSA-N 439.398 3.774 0 50 IHAA COc1cc([C@H](C)NC[C@H](O)COc2ccc(NC(C)=O)cc2)ccc1Br 2325860384 GWDJBTBFFGPGLB-GUYCJALGSA-N 437.334 3.507 0 50 IHAA COc1cccc(C[C@H](NC(C)=O)C(=O)OCc2nc(-c3ccc(F)cc3)cs2)c1 2325862017 GHWBKBMCJWNUEB-IBGZPJMESA-N 428.485 3.748 0 50 IHAA CC(C)C[C@H](NCc1cnc(-c2c(F)cccc2F)s1)C(=O)N[C@@H](C(=O)O)C(C)C 2325877430 RCUXENGBEHVTHZ-FUHWJXTLSA-N 439.528 3.818 0 50 IHAA CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccc(Br)cc1 687151 JXRGGZNLTCPQGA-KRWDZBQOSA-N 431.286 3.786 0 50 IHAA CN(C1=NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccc(O)cc1 1143231 GUVYFAHTUWJAQV-OAHLLOKOSA-N 434.315 3.618 0 50 IHAA aggregator COc1cccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1 1462249 UPTKTRUCQNJEQM-IRXDYDNUSA-N 427.309 3.614 0 50 IHAA CO[C@@H]1CCCN(C(=O)c2cc(NC(=O)C3CCC3)c3c(c2)nc(-c2ccncc2)n3C)C1 12150011 RFNKQTOVVJZPLP-LJQANCHMSA-N 447.539 3.625 0 50 IHAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CN2CCCCC2=O)CC1 12306552 FGMDACPIXDXYKZ-UHFFFAOYSA-N 448.611 3.643 0 50 IHAA CCOC(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccc(OC)cc1 16448052 AQYMTORDFFKNMX-UHFFFAOYSA-N 449.326 3.812 0 50 IHAA COc1ccc(CCn2ccc3c(cnc4c(-c5ccccc5)cnn43)c2=O)cc1OC 40387680 HIGWZGJCKYEXTQ-UHFFFAOYSA-N 426.476 3.971 0 50 IHAA CCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1 101865308 LKKKXZITSOMFOR-YDHSSHFGSA-N 442.581 3.894 0 50 IHAA N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 136712389 GUNDCJVNWMXBOG-FGZHOGPDSA-N 441.622 3.799 0 50 IHAA COc1ccc([C@H]2CCCN2C(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)c(OC)c1 252548753 QKAMARBHKQRDQI-WOJBJXKFSA-N 437.496 3.548 0 50 IHAA Cc1cccn2cc(CN3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CCC3=O)nc12 299756292 KZSVESIRLBHFMW-UHFFFAOYSA-N 430.430 3.536 0 50 IHAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)c2ccc3c(c2)CCC(=O)N3)c1 755205532 JQHINUWLVTWYPY-DEOSSOPVSA-N 430.504 3.956 0 50 IHAA O=C(CN=c1[nH]c2ccccc2s1)NCc1cccc(-c2nc(-c3ccncc3)no2)c1 1875353600 ZHFRYSCLQSLNEJ-UHFFFAOYSA-N 442.504 3.559 0 50 IHAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)c2ccc(C(F)(F)F)nc2)CCCN1 2356162311 HGMJGKQELYBDHO-LJQANCHMSA-N 448.489 3.564 0 50 IHAA CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)N[C@@H]1c1cccc(Br)c1 652724 GRNWJEIPVIQCKC-GOSISDBHSA-N 431.286 3.786 0 50 IHAA CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3cc(Br)ccc3OC)N2C1=O 1019865 GSDZNLHIGOLTGL-ZFWWWQNUSA-N 439.331 3.669 0 50 IHAA COC(=O)c1c(C(=O)OC)c2ccc3ccccc3n2c1C(=O)c1ccc(OC)c(OC)c1 2529443 QWJMUNDMTPBZKX-UHFFFAOYSA-N 447.443 3.914 0 50 IHAA CN(C)C(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3130740 JSKJDSKKHPNBJZ-VIFPVBQESA-N 448.601 3.703 0 50 IHAA CN(Cc1nccn1C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 11819738 VZGCIMUTNYLJFF-UHFFFAOYSA-N 448.958 3.552 0 50 IHAA CCC[C@@]1(C2CCN(C(=O)Cc3cccc(C)c3)CC2)NC(=O)N(Cc2ccco2)C1=O 11868012 AINQBTGPMLCMFD-VWLOTQADSA-N 437.540 3.660 0 50 IHAA COc1ccc(F)c(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1 11998458 AASLYRJOZJNEEV-HXUWFJFHSA-N 440.563 3.570 0 50 IHAA CC(C)OC(=O)c1c(NC(=O)CN2CCN(Cc3ccco3)CC2)sc2c1CCCC2 19643884 MLHIFRYQOAKAQO-UHFFFAOYSA-N 445.585 3.541 0 50 IHAA C[C@H]1CN(Cc2ccc3c(c2)CN(C(=O)CSc2ccccc2)CCO3)C[C@@H](C)O1 19940069 BTMXUOPBCSHZKM-KDURUIRLSA-N 426.582 3.809 0 50 IHAA COc1cccc(CNCCc2cc(OC)c(I)cc2OC)c1 96024508 CJTZKPLDKCBUAF-UHFFFAOYSA-N 427.282 3.649 0 50 IHAA in-vitro O=C(CCc1ccccc1Br)NC[C@H](O)c1cccc(Br)c1 225736991 QZRAWBRLLQTQFV-INIZCTEOSA-N 427.136 3.994 0 50 IHAA Cc1ccn2cc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3cn4ccc(C)cc4n3)nc2c1 253428975 BOWUWKZKWHRDTR-WOJBJXKFSA-N 432.480 3.924 0 50 IHAA CC(C)c1c(NC(=O)N2CCN(CC(C)(C)O)[C@@H](C)C2)cnn1-c1ccccc1Cl 485149957 RQBQQFGREWRMCU-INIZCTEOSA-N 433.984 3.958 0 50 IHAA O=C1C[C@H](Nc2ncnc3sc(I)cc23)CN1c1ccccc1 1875328882 PZFAWXUZKXRPSB-JTQLQIEISA-N 436.278 3.513 0 50 IHAA O=C1NCc2cc(CN=c3cc(-c4cc(Br)ccc4F)nc(Cl)[nH]3)ccc21 1875336762 MEECWRHHKHWOJV-UHFFFAOYSA-N 447.695 3.976 0 50 IHAA CC1(C)CCN(C(=O)c2cc3ccccc3[nH]2)C[C@@H]1CNC(=O)[C@H]1CCCc2n[nH]cc21 1875360130 ZLRFSKWGHFEERC-ROUUACIJSA-N 433.556 3.616 0 50 IHAA Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@H](CCc3cn[nH]c3)C(=O)O)cc12 2325823920 ISISVVJJNIEUAG-MRXNPFEDSA-N 443.916 3.588 0 50 IHAA COc1ccc(CC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1OC 692586 HUKPMNMGLZPPTA-UHFFFAOYSA-N 434.448 3.836 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 784008 HVAUGCWZAUNDRB-UHFFFAOYSA-N 442.459 3.753 0 50 IHAA O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(C(=O)OCc2ccccc2)cc1 938615 IKKLVPCXEYYQID-UHFFFAOYSA-N 429.428 3.635 0 50 IHAA COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1174502 QIHXZJZADGQYRJ-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA O=C(NCCSc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 2503580 QUYVBKHCPNRKJV-JOCHJYFZSA-N 440.590 3.901 0 50 IHAA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 2905322 LHKZNIBSZNOOLF-LLVKDONJSA-N 426.753 3.530 0 50 IHAA O=C(CCN1CCc2ccccc2[C@](O)(c2ccccc2)C1)c1ccc2c(c1)OCCO2 8667622 PBWHUOGVBCGFKH-HHHXNRCGSA-N 429.516 3.825 0 50 IHAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 11865681 GJGJKMRTUVQHMH-KRWDZBQOSA-N 433.526 3.834 0 50 IHAA biogenic COc1ccc2c(c1)C=C(CN1CCC(n3nccc3NC(=O)c3cccnc3)CC1)CO2 11874069 ZQYYHALFDCTSBY-UHFFFAOYSA-N 445.523 3.652 0 50 IHAA COc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)c1 12436892 KTDIMRVTHIPIQN-QGZVFWFLSA-N 443.219 3.959 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2scc3c2OCCO3)CC1 12592346 YXGKFESZFDLJAK-UHFFFAOYSA-N 445.537 3.556 0 50 IHAA Cc1ccc([C@@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccn3)CC2)cc1 15017774 QQVZPBOOJKLMCV-BDYUSTAISA-N 440.547 3.978 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@H](NC1Cc2ccccc2C1)CC3 15069133 JYWBYZVWJWKJMC-LJQANCHMSA-N 428.561 3.516 0 50 IHAA CCN(CC)CCNCc1cc(Br)ccc1OCC(=O)NCc1ccccc1 19922790 ZWZQZNZHLHYERY-UHFFFAOYSA-N 448.405 3.576 0 50 IHAA COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1 20606599 YFXVWHXCZMLBIG-QGZVFWFLSA-N 435.267 3.932 0 50 IHAA CCOC(=O)c1sc(NC(=O)[C@H](CC)n2nc(C(F)(F)F)c3c2CCC3)nc1C 20607609 PAPOZRHQQWZKEL-NSHDSACASA-N 430.452 3.922 0 50 IHAA COc1cccc(-c2n[nH]cc2C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)c1 20783327 QWCOMYQCGILVBC-SFHVURJKSA-N 434.496 3.573 0 50 IHAA CN1CCN(CCCNC(=O)Cn2c(-c3cccs3)cc3cc(Cl)ccc32)CC1 22795239 HYCRYZUOLLRUQA-UHFFFAOYSA-N 431.005 3.777 0 50 IHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(N2C[C@H](O)C[C@H]2c2ccc(F)cc2)nc1 241401140 NBLHQWKARXZZIG-IRLDBZIGSA-N 441.528 3.748 0 50 IHAA Cc1c(C(=O)Nc2ccccc2CS(=O)(=O)c2ccccc2)cnn1C1CCOCC1 499379010 BUTNOPMVDSJGEC-UHFFFAOYSA-N 439.537 3.769 0 50 IHAA O=C(N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1cc(C(F)(F)F)ccc1Cl 670444927 KZFPBPSZOQPPAR-YOMPXFNTSA-N 449.904 3.656 0 50 IHAA CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1139986 DOYIYUGTBZPKJX-UHFFFAOYSA-N 428.841 3.531 0 50 IHAA CCOC(=O)c1oc2c(OC(C)=O)c(OC(C)=O)ccc2c(=O)c1Oc1ccccc1 1155960 OUPBJLWZPQGXHX-UHFFFAOYSA-N 426.377 3.613 0 50 IHAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1OCc1ccccc1 1159919 KITAAHNSAHPHCQ-GOSISDBHSA-N 431.286 3.829 0 50 IHAA Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)o1 9693898 PHWIHEROPWRHIT-UHFFFAOYSA-N 442.512 3.663 0 50 IHAA COC(=O)[C@@H]1CCCN1C1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 11912507 GPIQZGVKYBUBBT-DEOSSOPVSA-N 435.568 3.864 0 50 IHAA CN(C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1)[C@@H]1CCCc2ccccc21 12431323 JLZVAZWVAQYJJV-HSZRJFAPSA-N 429.480 3.984 0 50 IHAA Cc1ccc(C2(c3noc(CN4CCC([C@H](O)c5nccn5C)CC4)n3)CCCC2)cc1 12446212 WATVEQPIMHKZFH-QFIPXVFZSA-N 435.572 3.917 0 50 IHAA Cc1ccccc1CCN1CCC(CN(C(=O)CCC(=O)N(C)C)C2CCCC2)CC1 12612317 AVWONLOJJGZZAW-UHFFFAOYSA-N 427.633 3.889 0 50 IHAA O=C(NC1CCCC1)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc2c1CCC2 17097117 PSSBOJMQGNBQBN-UGTAFDGBSA-N 430.570 3.985 0 50 IHAA c1ccc(N2CCN(Cc3nnc4sc(-c5ccc6ccccc6n5)nn34)CC2)cc1 65362829 YRCFPEUFGLZPSL-UHFFFAOYSA-N 427.537 3.723 0 50 IHAA O=C(NCCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)c1ccc(F)cc1Cl 169775638 TYYGYCZOUXAQID-UHFFFAOYSA-N 428.826 3.525 0 50 IHAA Cc1cc(OCC(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)c2c3c(c(=O)oc2c1)CCCC3 170613415 QUWYZSAOZTZYLN-RXVVDRJESA-N 438.568 3.740 0 50 IHAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)N1CCCN1[C@H]2c1ccc(Cl)cc1 247694108 YOZPXADXKLIWKS-OKZBNKHCSA-N 435.833 3.894 0 50 IHAA Cc1n[nH]c(C)c1NC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1Cl 252490134 KJXYPUUPEIUUDK-SFHVURJKSA-N 447.967 3.912 0 50 IHAA COc1ccc(-c2csc(NC(=O)NCc3cccc(NS(C)(=O)=O)c3)n2)cc1 2325700758 CEVGRZAKXVTYFZ-UHFFFAOYSA-N 432.527 3.512 0 50 IHAA Cc1ccc(-c2cncc(F)c2)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC2)c1 2325702450 CYFVZQIFIHKGTF-UHFFFAOYSA-N 443.475 3.982 0 50 IHAA Cc1nc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)co1 2332238853 OCAOUSHQMXSNEU-FZPQWHJUSA-N 449.598 3.712 0 50 IHAA O[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCCO2 623360 KYRPOWZBRGWFPG-QFIPXVFZSA-N 444.349 3.871 0 50 IHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccccc1Cl 1012534 HPCOJMPVTAOJSF-UHFFFAOYSA-N 446.931 3.986 0 50 IHAA Cc1cc2c(cc1C)N[C@H](CC(=O)Nc1ccc(I)cc1C)C(=O)N2 1144161 HTRUEYAOVJDOPA-QGZVFWFLSA-N 449.292 3.978 0 50 IHAA COC(=O)c1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3 2248473 XCUFSBYWVHMMML-UHFFFAOYSA-N 428.539 3.670 0 50 IHAA COc1ccc(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 2870318 NCDLUYBCZQRNNA-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cc(CC(C)C)[nH]n2)CC1 12433898 JPTSMEUPLYMYQX-UHFFFAOYSA-N 436.560 3.903 0 50 IHAA CCOCCCN[C@@H]1CCc2c(sc3ncn(CCc4ccc(OC)cc4)c(=O)c23)C1 12455545 GDZKPEYWFULTMO-GOSISDBHSA-N 441.597 3.583 0 50 IHAA COc1ccc(OC)c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 13371440 WVYVHLXXFJIMHR-UHFFFAOYSA-N 440.521 3.922 0 50 IHAA O=C(c1ccccc1Br)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 13779029 KEYDCHFXNKBFTF-OAHLLOKOSA-N 442.762 3.932 0 50 IHAA CCC[C@@]1(C2CCN(Cc3ccc(OCC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14888775 FMNVEMSVDQZILH-DHLKQENFSA-N 443.588 3.567 0 50 IHAA COc1cc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc2c1OCO2 14980870 ULJKLZPMYAUWQH-UHFFFAOYSA-N 428.504 3.872 0 50 IHAA O=C(NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F)C1CCCCC1 15000604 LUWOKFVTPMJSPG-KRWDZBQOSA-N 432.565 3.917 0 50 IHAA COc1ccc(-c2cc(C)cc3c2O[C@H](CNC(=O)c2ccc(N4CCCC4)cc2)C3)nn1 299771593 RJYLBSDDWRSPRX-NRFANRHFSA-N 444.535 3.794 0 50 IHAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc(OC)c1O 888090470 BHVJUYNOFLOBLC-HXUWFJFHSA-N 433.464 3.751 0 50 IHAA COc1ccccc1[C@@H](O)CNC(=O)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 916466989 MJXLVTLKEOBAKA-GMAHTHKFSA-N 448.498 3.958 0 50 IHAA O=[S@@](CCn1cc(Br)cn1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 1875257642 IBFVDERYHBLJHC-SANMLTNESA-N 449.252 3.663 0 50 IHAA C/C(=C\C(=O)N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(C(F)(F)F)cc1 1875258068 VZVBKHXJUOXXGZ-ANUWBXLYSA-N 432.442 3.825 0 50 IHAA Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1C 1786422 JVUDUKQZHQJVMH-UHFFFAOYSA-N 440.525 3.692 0 50 IHAA Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1Cl 4647221 XSRRUDOHQNNLBG-CQSZACIVSA-N 446.916 3.645 0 50 IHAA COc1ccccc1OC1CCN(C(=O)CC[C@]2(Cc3ccccc3)CCC(=O)N2)CC1 11839874 AWRCGLBAMXNDMX-SANMLTNESA-N 436.552 3.737 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cnc(SC)nc3)C2)c(OC)c1 11953725 RXQWBGXFBPINKC-QGZVFWFLSA-N 444.601 3.524 0 50 IHAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3cnc(N(C)C)s3)C2)cc(OC)c1 14953661 ZTORBCGENKERTP-MRXNPFEDSA-N 432.590 3.857 0 50 IHAA COCc1c(C(=O)N[C@H]2CCOC(C)(C)C2)c(=O)cc(C)n1CCCc1ccccc1 14954302 OLALJGLFJJLBGG-FQEVSTJZSA-N 426.557 3.623 0 50 IHAA COCCOC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)CC1 14964958 BIXDSNPGXONVIX-UHFFFAOYSA-N 447.963 3.780 0 50 IHAA C[C@H]1CN(CCC(=O)NCCc2nc3ccccc3n2C)Cc2cc(Cl)ccc2O1 14999230 NJTFKTPJOVRBRZ-INIZCTEOSA-N 426.948 3.559 0 50 IHAA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(OC)cc2)n1 20608147 HUZNMIXHXIKFNN-UHFFFAOYSA-N 438.553 3.827 0 50 IHAA COc1ccc(CCc2ccc(NC(=O)[C@@H]3CS(=O)(=O)c4ccccc4C3=O)cc2)cc1 44125973 NDJBQYBQCLKPTC-JOCHJYFZSA-N 449.528 3.705 0 50 IHAA CCCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCC2)nn1 65364255 JYUIQGIIFKZHGL-GOSISDBHSA-N 432.528 3.834 0 50 IHAA Cc1ccc(CCNC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1 169760244 RATRUPKYLMCPMS-UHFFFAOYSA-N 440.547 3.704 0 50 IHAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)Nc3ccc4cc[nH]c4c3)CC2)cc1 245257069 WICAFJARVFFQNN-SAABIXHNSA-N 441.553 3.900 0 50 IHAA O=C1CC[C@H](N2CCC[C@H](c3ccccc3)C2)CCN1CCS(=O)(=O)c1ccccc1 257372050 PPWICZKTHDRNCB-GOTSBHOMSA-N 440.609 3.721 0 50 IHAA Cc1c(C(=O)N2CC[C@@H](Cn3cc(C[C@H](C(=O)O)C4CC4)nn3)C2)ccc2ccccc12 1875357118 ZYGUJBKEBDADDK-HXOBKFHXSA-N 432.524 3.555 0 50 IHAA COc1ccc2nc(C(F)(F)F)[nH]c(=NC[C@H](N)c3ccccc3Br)c2c1 2325826493 CGFJYGMAZADFKX-AWEZNQCLSA-N 441.251 3.954 0 50 IHAA O=C(N[C@H](Nc1ccc(I)cc1)C(=O)c1ccccc1)c1ccco1 631490 SOEJJZVTVGVTGX-SFHVURJKSA-N 446.244 3.935 0 50 IHAA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1OC 881601 FWUKBDLGECZFBW-UHFFFAOYSA-N 425.466 3.676 0 50 IHAA O=C(Nc1cccc(Br)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 1072781 SMCNHZWJUQFLGI-CYBMUJFWSA-N 441.322 3.628 0 50 IHAA CCOC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc(C(=O)N(CC)CC)c1C 8590828 XVHHJWJMQUIINA-UHFFFAOYSA-N 448.541 3.741 0 50 IHAA Cc1ccccc1CSc1nnc(CN(C)Cc2cnn(C)c2C)n1C[C@@H]1CCCO1 12332525 MAUCBXLCCSGRQX-NRFANRHFSA-N 440.617 3.732 0 50 IHAA Cc1ccc2c(c1Br)C(=O)C(=O)N2CN1CCN(c2cccc(Cl)c2)CC1 12462653 ZEBUEBAHXSGJNR-UHFFFAOYSA-N 448.748 3.720 0 50 IHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(CC)c4cccc(C)c4)CC3)c2c1 20213079 MPUDPQKQYSMQRL-UHFFFAOYSA-N 447.579 3.835 0 50 IHAA COc1ccc(C(=O)CCC(=O)N[C@@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cc1 20995211 VSRBRCBCRVBSLC-QGZVFWFLSA-N 435.446 3.857 0 50 IHAA COc1ccc2nc(Sc3ccccc3)c(/C=C3/C(=O)NC(=S)N3C(C)=O)cc2c1 31833868 HNNGDTJJAMTTKO-UNOMPAQXSA-N 435.530 3.999 0 50 IHAA COc1ccccc1CCC(=O)N1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 55211848 USSCHVMGIXHLTO-NRFANRHFSA-N 425.548 3.580 0 50 IHAA Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239434063 YYCNDNTZYYMKCN-DIPHUWLNSA-N 426.516 3.598 0 50 IHAA COc1cc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)cc2c1OCO2 299777059 NPEJOHZCXYFQAF-MOPGFXCFSA-N 446.544 3.823 0 50 IHAA CNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)c(C)s2)cc1 464089679 XAXKGLKBAJRKQB-UHFFFAOYSA-N 427.551 3.768 0 50 IHAA O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1C[C@H](c2ccccc2)c2ccccc21 767144549 GIHPEMBYRVRNCG-JIPXPUAJSA-N 437.499 3.559 0 50 IHAA CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1cccc2c1ccn2C 888088458 AVUMWGNKAWEAMO-IBGZPJMESA-N 433.512 3.700 0 50 IHAA COc1ccc2oc(N3CCC[C@H](CC(=O)NCc4ncc(C)c(OC)c4C)C3)nc2c1 1857709055 BJXWZQMDCJIRFT-QGZVFWFLSA-N 438.528 3.780 0 50 IHAA CSc1ccsc1C(=O)N[C@H]1C=CCN(C(=O)c2c(C)noc2C(F)(F)F)C1 1875328576 ZLJXUOBDEJZAHY-JTQLQIEISA-N 431.461 3.596 0 50 IHAA COc1ccc(C2=NN(C(=O)Cn3cc(-c4cccs4)nn3)[C@H](c3ccco3)C2)cc1 1875354538 HXRDBKLUTSHUJK-IBGZPJMESA-N 433.493 3.986 0 50 IHAA Cc1nnnn1-c1cc(C(=O)N(C)c2cc(-c3ccccc3)[nH]n2)cc(C(F)(F)F)c1 2325690582 AUWMCQPMAQRKAY-UHFFFAOYSA-N 427.390 3.656 0 50 IHAA CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cc3cc(Cl)ccc3n2C)CC1 2325860502 KCEKZQABPWIIFY-UHFFFAOYSA-N 438.959 3.791 0 50 IHAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1 898115 LWSAZGJQAJNUJH-UHFFFAOYSA-N 440.308 3.534 0 50 IHAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(O)c1 1143668 XTIQYNKQHRWSQJ-UHFFFAOYSA-N 443.883 3.767 0 50 IHAA CCOc1ccc(-n2c(CN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1 1211608 BCHRNWMDRJMTEO-UHFFFAOYSA-N 425.444 3.581 0 50 IHAA CCn1cc(Cn2cc(NC(=O)c3cc(-c4cnn(CC)c4)nc4ccccc34)cn2)cn1 2805055 XCZIQBNCRDMBON-UHFFFAOYSA-N 440.511 3.832 0 50 IHAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)c2ccc(C)s2)C1 11878169 DOGJBLZFQCWGHY-OAQYLSRUSA-N 437.583 3.642 0 50 IHAA Cc1[nH]c2ccccc2c1CN1CCC([C@@]2(CCc3ccccc3)NC(=O)NC2=O)CC1 12040640 AZAILIVAOOYECV-AREMUKBSSA-N 430.552 3.899 0 50 IHAA CCn1c(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)nc2ccccc21 12446130 VMHXJSFBCPOBCK-HXUWFJFHSA-N 425.621 3.601 0 50 IHAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)c2ccccc2F)CC1 12761489 OEJSSNGYUJCDTK-UHFFFAOYSA-N 436.487 3.907 0 50 IHAA O=C(CCCc1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 14976597 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COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 8396956 OXNGQUFZANUFTQ-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA O=S(=O)(c1ccc(Cl)cc1)n1nc(-c2cccnc2)nc1NCc1cccs1 9195167 NQYDSXVBDCTXGY-UHFFFAOYSA-N 431.930 3.904 0 50 IHAA C/C(=C\c1ccccc1)CN1CCc2nnc([C@H](NC(=O)c3ccccn3)C(C)C)n2CC1 12055202 QXAMPUZGJJTYOK-BKWQBPKISA-N 444.583 3.762 0 50 IHAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 12125251 QOSFIYYHBIALKD-ROUUACIJSA-N 441.553 3.805 0 50 IHAA COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1 15799240 XRHJFZNAPLHHLW-AQTBWJFISA-N 440.477 3.849 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cccs1 17296814 TVELGFXONBTXQH-NNRCOIDBSA-N 436.558 3.525 0 50 IHAA CSc1nc(C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)cs1 19836602 XKCVGRKDVXAQRA-LBPRGKRZSA-N 430.530 3.811 0 50 IHAA Nc1ncc(CN2CCc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C2)cn1 20781120 KLIDCRCKYMKLRN-UHFFFAOYSA-N 427.430 3.888 0 50 IHAA C[C@@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)N[C@H]3CCS(=O)(=O)C3)c2C1 253418697 DBJABFSNJWJQGM-PNEVNTOGSA-N 436.533 3.868 0 50 IHAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C(C)=O)C1 257347274 CDKRMWAXMJVXDE-VXGRVMGXSA-N 432.557 3.743 0 50 IHAA C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257357612 PBLXVDNSLUFVHF-BYSNVZIVSA-N 446.628 3.944 0 50 IHAA O=C(N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2c2ccccc2)C1)c1ccc(-c2noc(C(F)F)n2)cc1 499867198 ZQZRVNQWCWAWCK-KZNAEPCWSA-N 438.434 3.561 0 50 IHAA CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC[C@@H]2Cc2ccc(F)cc2)c1 729659451 SAWFVWRYUCKMQK-QGZVFWFLSA-N 438.952 3.967 0 50 IHAA C[C@]1(c2cccc(CNC(=O)N3CCC[C@H]3c3cccc4ccccc34)c2)NC(=O)NC1=O 1321400452 MSYXJRSWRYESBT-BKMJKUGQSA-N 442.519 3.941 0 50 IHAA CC(C)n1cc([C@@H]2C[C@H]2C(=O)N[C@@H]2CCN(C(=O)c3ccc(-c4ccccn4)o3)[C@@H]2C)cn1 2325829450 KLBIHESXSGFNPI-GSEOLPGOSA-N 447.539 3.642 0 50 IHAA CCOc1cccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2Cc2ccccc2Cl)c1 1245677 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COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC 839746 UVGWUEWGZPAYEX-UHFFFAOYSA-N 440.521 3.922 0 50 IHAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC2CC2)cc1 881295 RHJKQDSCIAOVGP-UHFFFAOYSA-N 436.533 3.983 0 50 IHAA O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1ccccc1 894794 BEYNZSTVGBTYSO-DEOSSOPVSA-N 441.531 3.902 0 50 IHAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c(c1)OCCO2 1138218 WKCAISIXWAIGKJ-SANMLTNESA-N 429.472 3.508 0 50 IHAA O=C(C1=NN(c2ccccc2)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12)c1ccccc1 8691519 POFLBRDUUZVHIQ-PZJWPPBQSA-N 429.863 3.957 0 50 IHAA aggregator COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C2=C(C)OCCO2)c1OC 11933754 AVWFZXAUXWAFKJ-QFIPXVFZSA-N 434.492 3.938 0 50 IHAA COCCC(=O)N1CCC(Oc2ccc(C(=O)N[C@@H](C)Cc3cccs3)cc2)CC1 12019846 CBFDSBNMKKQGPN-KRWDZBQOSA-N 430.570 3.515 0 50 IHAA CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)c3nn(C)c(=O)c4ccccc34)C2)cc1 12458721 UCHCSSUSKMASQA-NRFANRHFSA-N 432.568 3.526 0 50 IHAA COc1cc(C(=O)NCCc2ccc(Cl)cc2)ccc1OC1CCN(C(C)=O)CC1 12592247 BMTWGGDGBKLGOV-UHFFFAOYSA-N 430.932 3.711 0 50 IHAA Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1NS(=O)(=O)c1ccccc1 13681406 SEQBSXPZSSOHCM-UHFFFAOYSA-N 435.549 3.758 0 50 IHAA COCC1CCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 14882790 LIQHGWXBONDPGC-XMMPIXPASA-N 446.975 3.554 0 50 IHAA Cc1ccc(C2(c3noc(CN4CCN(c5nc(C)cnc5C)CC4)n3)CCCC2)cc1 20653434 OVAXSTFUSKSZPJ-UHFFFAOYSA-N 432.572 3.967 0 50 IHAA Cc1ccc(-c2cccc3c2O[C@@H](CNC(=O)C2(N4CCOCC4)CCCCC2)C3)nc1 23340273 JNGYCYKAZBTEIK-OAQYLSRUSA-N 435.568 3.512 0 50 IHAA Cc1ccc(C(=O)N(C)CCCN(C)Cc2ccncc2)cc1I 328591876 CWUNVGWIVOBMDL-UHFFFAOYSA-N 437.325 3.589 0 50 IHAA COc1cc(CNCCc2cn(C)c3cc(C)ccc23)ccc1OCC(=O)N1CCCC1 436412765 NKXPPTMZZAPMJU-UHFFFAOYSA-N 435.568 3.829 0 50 IHAA O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O 888088781 RERIIFWCTLPTKT-GPUOULLFSA-N 431.580 3.634 0 50 IHAA NC(=O)NC[C@@H]1CCCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)C1 1875254551 ICQJQHNLABPNQM-ARKBFRDHSA-N 443.551 3.519 0 50 IHAA O=C(NC[C@@H](NC(=O)c1cncc2nc[nH]c12)c1ccc2ccccc2c1)c1ccoc1 1875359143 WAOWNANFBUMREI-HXUWFJFHSA-N 425.448 3.605 0 50 IHAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)c(OC)c1 867175 AHMXTIPWSTVECW-IBGZPJMESA-N 447.944 3.797 0 50 IHAA CCN(CC)C(=O)c1sc(NC(=S)Nc2nc(C)cc(C)n2)c(C(=O)OC)c1C 2857423 GTAACCJCPBBVML-UHFFFAOYSA-N 435.575 3.541 0 50 IHAA CN(C)S(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1 3017621 PEXDAMXBXOUPMS-UHFFFAOYSA-N 437.565 3.528 0 50 IHAA Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2 4434593 GFEXJBGBOCOIBE-UHFFFAOYSA-N 434.540 3.620 0 50 IHAA Cc1nc(N2CCC[C@@H]2C(=O)NC2CCCCCCC2)nc2cc(S(C)(=O)=O)ccc12 12051663 SMUBAGPEDQPYQX-OAQYLSRUSA-N 444.601 3.540 0 50 IHAA COC(=O)[C@@H](NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)c1ccccc1 12438893 JUKSZCJQJOCBBJ-SFHVURJKSA-N 434.370 3.917 0 50 IHAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCC(OCc2ccccc2)CC1 12442819 OVOJFRWDKUUYOS-UHFFFAOYSA-N 428.895 3.940 0 50 IHAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCc2[nH]c3ccccc3c2C1 12703069 FMCZUOIAENAXSE-UHFFFAOYSA-N 440.463 3.514 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)NCc1ccc(F)c(F)c1 12714660 SSSJDJQRXWNFEJ-HNNXBMFYSA-N 430.451 3.642 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1C[C@H]1CCCO1 14541797 CBVFMSBYBXXYJG-SMDDNHRTSA-N 442.438 3.713 0 50 IHAA O=C(c1cc(Br)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16044248 CRYYNBSFSGALNL-UHFFFAOYSA-N 437.721 3.789 0 50 IHAA CC(=O)c1ccccc1C(=O)N1CCC2(CC[C@@H](CNC(=O)C3CCCCC3)O2)CC1 19838976 KBTYGNGMBRBCNP-FQEVSTJZSA-N 426.557 3.740 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(Cc2cnc(N3CCOCC3)s2)C1 20599841 SBBISBLIJOOZHU-DEOSSOPVSA-N 443.613 3.676 0 50 IHAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2nc3c(s2)CCCC3)CC1 67712719 DYZRSGVODIMBJK-UHFFFAOYSA-N 441.597 3.966 0 50 IHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 101190664 LPNOYEFPIFIARZ-GPHNJDIKSA-N 448.906 3.696 0 50 IHAA COc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)n[nH]c2=O)cc1 169770671 JTRLWETZRHLBSJ-UHFFFAOYSA-N 448.567 3.946 0 50 IHAA Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)C[C@@H]2C)c1 252695299 XZCQJZYHYNIVDU-QGYQMHAMSA-N 438.612 3.791 0 50 IHAA biogenic CCOC(=O)[C@@H](NC(=O)c1csc(Cl)n1)c1c(C)nn(-c2ccc(F)cc2)c1C 253425876 FFRPVZHAIARGHR-INIZCTEOSA-N 436.896 3.772 0 50 IHAA CC1=CC(C)(C)N(C(=O)CN2CCN(c3ccccc3)CC2)c2cc3c(cc21)OCCO3 334161137 USMJECLQZIDDOC-UHFFFAOYSA-N 433.552 3.809 0 50 IHAA O=C(N[C@@H]1CC[S@@](=O)C1)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2 474971715 ODJWOEWUSQGGPT-FOEXVAOMSA-N 431.442 3.746 0 50 IHAA CC(C)CN1CCC[C@]2(CCc3c(N(C)CCC(=O)N(C)C)nc(C(C)(C)C)nc32)C1 1875244362 RGKVXUBGILIZAA-VWLOTQADSA-N 429.653 3.624 0 50 IHAA O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCC[S@](=O)c1ccccc1F 1875259040 SEZVVWZKDHAENC-BGOLNKOXSA-N 438.524 3.611 0 50 IHAA CC(C)(C)NS(=O)(=O)C1(CNc2ncnc3scc(Br)c23)CCC1 2325861434 PPHAONGAGUDXTA-UHFFFAOYSA-N 433.397 3.506 0 50 IHAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2C)cc1 1077866 NMCIMVXQNRVWLD-UHFFFAOYSA-N 438.505 3.763 0 50 IHAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCCn4cc(C)cn4)c3n2)cc1 2795452 NRCHOPXHBNPVAH-UHFFFAOYSA-N 440.454 3.668 0 50 IHAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1 6577741 IJWXSKWIASJQNF-UHFFFAOYSA-N 448.477 4.000 0 50 IHAA O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 20149036 GCYXEGSPUDSZJY-PTNGSMBKSA-N 449.517 3.897 0 50 IHAA CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cc(C)ccc4C)CC3)c2c1 20177496 DEKTTYXUPKMTCW-UHFFFAOYSA-N 449.551 3.565 0 50 IHAA CN1CCC(N2CCC(CN(Cc3ccncc3)C[C@H]3CCOC(C)(C)C3)CC2)CC1 23338588 XMSBQVQYFNNYKN-DEOSSOPVSA-N 428.665 3.895 0 50 IHAA Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)nc1 72139316 YMHTXESALPAQNY-UHFFFAOYSA-N 442.445 3.905 0 50 IHAA COc1ccccc1C[C@H](CNC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1)C(=O)O 170592156 CBGAEHOCZQJDSF-OAHLLOKOSA-N 447.413 3.573 0 50 IHAA O=C(NC1CCCC1)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCC2 225762972 NREUYICLZRUXEU-DSIZOQBWSA-N 428.554 3.761 0 50 IHAA O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N[C@H]1CCCc2c1[nH]c1ccccc21 253414143 WPFNGTUYTLJJSF-SFTDATJTSA-N 430.508 3.562 0 50 IHAA biogenic Cc1ccc(-c2nn3ccn(Cc4nc(-c5ccccc5)oc4C)c(=O)c3c2CO)cc1 263616489 JABIQVDEJVSUPK-UHFFFAOYSA-N 426.476 3.975 0 50 IHAA COc1ccc(-c2n[nH]cc2CN2CCCN(c3nnc(C(F)(F)F)s3)CC2)cc1 467356328 SDYLVPBSQQCBKI-UHFFFAOYSA-N 438.479 3.668 0 50 IHAA C[C@@]1(C(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)Cc2ccccc2C(=O)O1 726538451 VCCUALNBOCOYJE-XDHUDOTRSA-N 435.455 3.754 0 50 IHAA O=C(N=c1cc[nH]cc1)C1CCN(C(=O)CCSc2ccc(Br)cc2)CC1 1875253854 VZWKZFIYCREPPL-UHFFFAOYSA-N 448.386 3.626 0 50 IHAA COC(=O)c1cnc(N2CCC[C@@H]3[C@H](NC(=O)[C@@H](C)CC4CCCC4)C(C)(C)[C@@H]32)nc1 1875336497 GOOLYMYMLYRAOT-JOCLIGHLSA-N 428.577 3.589 0 50 IHAA CC1CCC(CC(=O)N=[S@](C)(=O)C2CCN(C(=O)[C@H](C)Oc3cccnc3)CC2)CC1 2332239134 XZCDVAUZQVTREU-ANSPQVEASA-N 449.617 3.681 0 50 IHAA CC[C@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 4761231 UROYZANJRMCQNS-UEXGIBASSA-N 426.513 3.576 0 50 IHAA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1F 9262689 HCYKKYCXYRQINH-UHFFFAOYSA-N 425.533 3.545 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2OC)CC1)C(=O)c1ccc(N(C)C)cc1 11817986 PXGIKVXABPQFLH-UHFFFAOYSA-N 439.600 3.762 0 50 IHAA COc1ccc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)cc1 11983108 ALBSDDJXYLTMJH-UHFFFAOYSA-N 425.492 3.675 0 50 IHAA COc1cc2cc(CN(C)CCn3cccn3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 12040259 HGBAZMQZTJXRKB-UHFFFAOYSA-N 446.551 3.704 0 50 IHAA COc1cc(C[C@@]2(CCC(=O)NCc3c(F)ccc(C)c3F)CCC(=O)N2)ccc1F 12184581 WRJAXAQPVHBITQ-HSZRJFAPSA-N 434.458 3.709 0 50 IHAA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(C(=O)CSc2ccccc2)C1 12449393 KGNOCNOYJKHJRY-FQEVSTJZSA-N 425.598 3.894 0 50 IHAA Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)s1 14530388 IRIYQOSJEUUIBY-FQEVSTJZSA-N 427.570 3.654 0 50 IHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)[C@@H]2CCCN(C)C2)C3)cc1 14990495 PICGRHHWTZQRLR-YLJYHZDGSA-N 442.943 3.555 0 50 IHAA CCN1CCN(c2ccc(NC(=O)c3cc(-n4cnnc4)ccc3Cl)cc2Cl)CC1 16475347 YZAINGWXWJWEIT-UHFFFAOYSA-N 445.354 3.968 0 50 IHAA COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4ccc(NC(C)=O)cc4)ccc23)cc1 19962624 WKDQICXSUSFTQA-UHFFFAOYSA-N 439.475 3.976 0 50 IHAA Cc1ccc(F)cc1CN[C@H]1CCc2c(sc3ncn(Cc4ccccn4)c(=O)c23)C1 20234609 WFDDGUOALINMQE-SFHVURJKSA-N 434.540 3.996 0 50 IHAA CNC(=O)[C@@H]1C[C@@H](NCc2ccc(OCc3ccccc3)cc2)CN1Cc1ccccc1 23362187 HSWHCMKDHQEHDD-RSXGOPAZSA-N 429.564 3.744 0 50 IHAA COC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C 97756754 HZKHDOBWFBYJPA-FQEVSTJZSA-N 425.481 3.799 0 50 IHAA COc1ccc(-c2nc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)no2)cc1OC 169769274 YVZGFSHAEVLXLW-SFHVURJKSA-N 439.859 3.937 0 50 IHAA Cc1ccc(-n2c(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n[nH]c2=O)cc1 169779755 XYXJQMANWWCUGE-UHFFFAOYSA-N 430.430 3.908 0 50 IHAA CCc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccccc2)cc1 239165235 NSUNHNZFLSVMNS-RXOWOHSCSA-N 426.516 3.906 0 50 IHAA Cc1cnc([C@H](C)NC(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)s1 428285458 GPHVKFHAHZTQMW-SMDDNHRTSA-N 428.436 3.516 0 50 IHAA C[C@@]1(c2ccc(-c3noc(-c4cc(Cc5ccccc5)ccc4O)n3)cc2)NC(=O)NC1=O 436998206 OVMYQRYNKUJXLR-VWLOTQADSA-N 440.459 3.755 0 50 IHAA CCn1nc(C)cc1C(=O)Nc1ccc2nc(NC(=O)c3cc(C)nn3CC)ccc2c1 731475315 GUUMUAWDMPBPND-UHFFFAOYSA-N 431.500 3.789 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@]2(O)CCCC[C@H]2C1 765178580 YLFGBYJFDPBQPS-CTIGNXTNSA-N 441.572 3.757 0 50 IHAA CS(=O)(=O)Nc1ccc(S(=O)(=O)Oc2ccc3oc4ccccc4c3c2)cc1F 771163124 KJTVFOGHYWCVSY-UHFFFAOYSA-N 435.454 3.864 0 50 IHAA Cc1ccc(NC(=O)CN(C)C(=O)CSc2nccn2-c2ccc(C(C)C)cc2)nc1 1875252907 DUCSAGPZNJJMRH-UHFFFAOYSA-N 437.569 3.888 0 50 IHAA COc1cc([C@H](C)NC[C@@H](O)COc2ccc(NC(C)=O)cc2)ccc1Br 2325860385 GWDJBTBFFGPGLB-SUMWQHHRSA-N 437.334 3.507 0 50 IHAA CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 1128048 QZHPFJDSLSNKLY-UHFFFAOYSA-N 442.512 3.736 0 50 IHAA O=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccccc1 1131466 CHWHIFNOLBQFLV-UHFFFAOYSA-N 433.489 3.952 0 50 IHAA NC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCC2 2778191 JQJYYACKDXFMJQ-UHFFFAOYSA-N 431.468 3.836 0 50 IHAA CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1 2838270 IHEVJXJYANAFOP-DLBZAZTESA-N 437.569 3.759 0 50 IHAA CC[C@@H](C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 2962061 OTYAHJDJTDGBAK-OAHLLOKOSA-N 439.375 3.868 0 50 IHAA CC(C)NC(=O)C1CCN(C2CCN(Cc3cc(CN4CCCCC4)cs3)CC2)CC1 11948070 FJNMPAOLMDGKFW-UHFFFAOYSA-N 446.705 3.935 0 50 IHAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N4CCCN(C=O)CC4)CC3)cc2)c(C)c1 12454119 JBFNCBGTSZKNQE-UHFFFAOYSA-N 434.584 3.689 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2scc3c2OCCO3)C1 12711825 NKWFGOAETWXUJU-QFIPXVFZSA-N 433.501 3.687 0 50 IHAA COC(=O)c1cc(CNC(=O)[C@H]2CCCCCN2C)cc(NC(=O)/C=C/c2ccccc2)c1 14976268 TUHMYUMTFRMVFD-MDRMPYQZSA-N 449.551 3.616 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(C)s3)cnc21 19112451 YYOKXMLVDDMGAC-CQSZACIVSA-N 442.541 3.800 0 50 IHAA O=C(CC[C@H]1CCCN(Cc2cccc3nonc23)C1)N1CCN(Cc2ccccc2)CC1 19220799 GVOUYCIGQFWZQD-JOCHJYFZSA-N 447.583 3.559 0 50 IHAA CN(C)c1ccc(C(=O)N2CCC(n3cc(-c4nc(-c5ccccc5)no4)nn3)CC2)cc1 169777562 PMADYNHLNQKTQA-UHFFFAOYSA-N 443.511 3.538 0 50 IHAA O=C(c1cc(=NCc2ccccc2)cc[nH]1)N1CCC([C@H](O)c2cc(F)ccc2F)CC1 1299214977 CDRIPEOYEYDYDY-DEOSSOPVSA-N 437.490 3.980 0 50 IHAA CCC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)NC2(c3ncc(C)[nH]3)CCC2)c1 2325853789 BLQIEYSERYOORP-OAHLLOKOSA-N 433.578 3.527 0 50 IHAA CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 656517 QJWQOBZPPCAFMC-UHFFFAOYSA-N 430.570 3.992 0 50 IHAA CN1C(=O)c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O 678692 RQWSQEYOFRRRTE-UHFFFAOYSA-N 429.501 3.558 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)C2CCCCC2)cc1 1014921 PGLLCBVGQFFBSW-UHFFFAOYSA-N 426.582 3.903 0 50 IHAA COc1ccc(/C=c2\sc3nc4c(Br)c(C)c(C)cc4n3c2=O)cc1O 1175470 JJGICTLLISUFSX-NVNXTCNLSA-N 431.311 3.550 0 50 IHAA COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC 1614080 SSXJHQZOHUYEGD-UHFFFAOYSA-N 432.425 3.520 0 50 IHAA endogenous,in-man COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(F)cc2F)cc1OC 11782885 FZTOLEJLPBPCJK-UHFFFAOYSA-N 434.464 3.768 0 50 IHAA Cc1nccn1CCC(=O)N(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 12446322 BCKHOOZSWUMLOM-QHCPKHFHSA-N 429.653 3.551 0 50 IHAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 12594233 KBCMKQNWZHQYJH-HSZRJFAPSA-N 434.580 3.722 0 50 IHAA O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 32094813 ZEVXFWFSLXSRGJ-JTQLQIEISA-N 442.804 3.791 0 50 IHAA CCOC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1 100353233 ZFDITCICVGFDRN-OYRHEFFESA-N 433.460 3.676 0 50 IHAA CCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)[C@@H](C)n1ccc2ccccc2c1=O 469895188 BBFNXEBEMPLRCA-KNQAVFIVSA-N 433.552 3.781 0 50 IHAA O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(C(=O)C2(c3ccccc3)CC2)C1 487510855 PODVLWYUGJUYGV-OAHLLOKOSA-N 428.330 3.753 0 50 IHAA C[C@H]1CN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)C[C@]2(CCO[C@H](C)C2)O1 797584961 AKHKYNFRFFXANA-PIFLGFKESA-N 435.520 3.939 0 50 IHAA O=C(OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1nnc(O)c2ccccc12 952961807 IRMZAGIJLAYLMG-HXUWFJFHSA-N 441.443 3.659 0 50 IHAA CCc1nc(C)ncc1C(=O)N1CCC[C@H](CNC(=O)c2c(Cl)cccc2Cl)C1 1875326203 LYYFZRSAVHIWNQ-CQSZACIVSA-N 435.355 3.936 0 50 IHAA O=C(N=c1cc[nH]cc1)c1cccc(CNC(=O)c2cc(-c3ccc(Cl)s3)[nH]n2)c1 2325741833 UFYDGUWTMDDGNR-UHFFFAOYSA-N 437.912 3.791 0 50 IHAA COc1cc(/C=c2/sc3nc(-c4cccs4)nn3c2=O)ccc1OCCC(C)C 632331 QDMLZJRZPWRMEW-LDADJPATSA-N 427.551 3.861 0 50 IHAA COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1I 1173147 FNDGSSQYPKEGQL-UHFFFAOYSA-N 430.625 3.993 0 50 IHAA COc1cc(NC(=S)NC(=O)COc2ccc(C)cc2)ccc1NC(=O)c1ccco1 1176611 DTQJSMGJXFBLMV-UHFFFAOYSA-N 439.493 3.741 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)CCn2ccnc2C)CC1 11663981 MQXVKIOWRZXCGR-RUZDIDTESA-N 438.616 3.810 0 50 IHAA O=C(c1nc2ccccn2c1CN[C@@H](CCn1ccnc1)c1ccccc1)N1CCCC1 11819167 UIKIQPAEPWFVOY-NRFANRHFSA-N 428.540 3.688 0 50 IHAA CCc1cc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)n(C)n1 12073563 NLFXXIKUYCRCND-DEOSSOPVSA-N 438.616 3.824 0 50 IHAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2CCCO2)CC1 12281540 AGFJPJMGHFYIED-LEWJYISDSA-N 426.582 3.849 0 50 IHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)Cc1csc(C)n1)C2 14990695 IKFLFHSDORTJCL-SFHVURJKSA-N 436.533 3.876 0 50 IHAA CC[C@H](C)n1cc(C(=O)NCc2ccco2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1 15002681 SPYRHXUHDMXEKH-KRWDZBQOSA-N 433.508 3.541 0 50 IHAA O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 16652561 CZHHYOJAWRDPDE-UHFFFAOYSA-N 428.341 3.569 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)C2CCCCC2)C1)N1CCN(Cc2ccccc2)CC1 19731289 JDJKEKQJEYWKRJ-QHCPKHFHSA-N 425.617 3.930 0 50 IHAA O=C([C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 241588573 PEDMDBCQTVWJKR-ZTCOLXNVSA-N 435.543 3.948 0 50 IHAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(sc(=Cc3sccc3C)c2=O)=N1 254818150 FCBUCTYPTWVZRX-GOSISDBHSA-N 444.603 3.618 0 50 IHAA O=C(N1CCN(c2nc(-c3cccnc3)nc3c2CCC3)CC1)C12CC3CC(CC(C3)C1)C2 488382157 DDRQLEOAAKIHDV-UHFFFAOYSA-N 443.595 3.892 0 50 IHAA 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O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 4196719 CODBAYOBGSMWFR-HNNXBMFYSA-N 437.883 3.855 0 50 IHAA COc1ccc(OC[C@H]2CCCN(C(=O)c3cn(Cc4ccccc4Cl)nn3)C2)cc1 12090169 NSDFCLDTUFPVBV-KRWDZBQOSA-N 440.931 3.920 0 50 IHAA O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)N1CCC[C@H](OCc2ccccc2)C1 12701503 YJLSEFUCCDYGLW-FQEVSTJZSA-N 449.507 3.530 0 50 IHAA CC(C)N1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C2CC2)CC1 15071055 ALYFGCAGRGMNMO-UHFFFAOYSA-N 434.519 3.512 0 50 IHAA COc1ccc(CN2CCN(Cc3c[nH]nc3-c3ccccc3)C[C@@H]2CCO)c(C)c1C 20166955 MBBYZTWOBHBYSX-DEOSSOPVSA-N 434.584 3.771 0 50 IHAA O=C(O)c1ccc(Oc2ccccc2)c(NS(=O)(=O)c2ccc(F)c(C(=O)O)c2)c1 110902669 UFSXCMVWYNJBJC-UHFFFAOYSA-N 431.397 3.815 0 50 IHAA Cc1ccc2nc3c(c(C(=O)O)c2c1)CCC/C3=C/c1cnn([C@H]2CCS(=O)(=O)C2)c1 221859594 GHXTYFPNDZRVPE-RNIVLKNTSA-N 437.521 3.674 0 50 IHAA COCCN1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 226366325 BEGSCMUEJUBDPC-WFXMLNOXSA-N 431.945 3.581 0 50 IHAA C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)C[C@@H]1O 252527922 DRYPBXVOCZPFQD-LKQDWFRTSA-N 432.344 3.606 0 50 IHAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257357615 PBLXVDNSLUFVHF-YHXMXXGOSA-N 446.628 3.944 0 50 IHAA Brc1ccc2nc(CNc3nn4cc(-c5cccnc5)nc4s3)cn2c1 302102430 QJMUNFJCBXWCMI-UHFFFAOYSA-N 426.303 3.875 0 50 IHAA O=C(O)[C@@H]1c2ccccc2CCN1C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1 486008048 ORONUXNXPOAJKS-IBGZPJMESA-N 430.489 3.820 0 50 IHAA Cc1noc2nc(-c3ccccc3)cc(C(=O)N3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N3C4)c12 888088581 HAOCGMACHROOKW-MDKPJZGXSA-N 430.508 3.671 0 50 IHAA C[C@@H](c1cccc(NC(=O)c2cccn3ncc(Br)c23)c1)N1CCOCC1 1360179510 LTMDOBKWYFMKLA-AWEZNQCLSA-N 429.318 3.742 0 50 IHAA CC(C)c1ccccc1C(=O)N1CC2(CCN(C(=O)c3c(Cl)nn(C)c3Cl)C2)C1 1875326484 FNXOXUVDDZJPQZ-UHFFFAOYSA-N 435.355 3.839 0 50 IHAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)c2ccc(Cl)cc2F)CCCN1 2356160301 LVEKVIRTTSVSIP-OAQYLSRUSA-N 431.939 3.942 0 50 IHAA CCOc1ccccc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 665762 GVORRIHPGDYBKU-UHFFFAOYSA-N 445.928 3.968 0 50 IHAA Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)cc1Br 944415 WJBURYKYWFKKEE-UHFFFAOYSA-N 427.339 3.716 0 50 IHAA CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(Cl)cc2)C1=S 1182402 OFMYEUADOYNAGI-GOSISDBHSA-N 433.936 3.868 0 50 IHAA CCc1c(C)sc2nc(C)n(NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)c(=O)c12 2781815 MJYBHXDMAOBVGG-UHFFFAOYSA-N 447.870 3.585 0 50 IHAA CCOC(=O)N[C@@](Nc1ccc(OC(F)(F)Cl)cc1)(C(=O)OCC)C(F)(F)F 3672611 DPXDMGABDLXUHY-ZDUSSCGKSA-N 434.745 3.834 0 50 IHAA Cc1cnc(-c2cccnc2)nc1[C@@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1 11786988 HTHPQOCWGSKAEB-GOSISDBHSA-N 426.476 3.973 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2ccccc2C(=O)OC)C1 12372967 BHMAZXOLKYJWLU-XMMPIXPASA-N 427.472 3.641 0 50 IHAA O=C(CCc1ccccc1Cl)NC[C@@H]1CCC2(CCN(Cc3cccnc3)CC2)O1 14885772 AFFUTLKHCSZGGH-NRFANRHFSA-N 427.976 3.998 0 50 IHAA Cc1nccn1CCC(=O)N1CCC[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 15061506 GOLIHPYXTNRYCW-OAQYLSRUSA-N 430.552 3.917 0 50 IHAA Cc1ccc2nc([C@H](C)NC(=O)c3cn(C(C)C)cc(C(=O)NC(C)(C)C)c3=O)[nH]c2c1 15070165 YOMMRAAUKJFVLD-HNNXBMFYSA-N 437.544 3.633 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1)c1n[nH]cc1Cl 17099325 IYKVMDYXAPXIFO-UHFFFAOYSA-N 434.949 3.563 0 50 IHAA O=C(c1ccn(COc2ccccc2)n1)N1CCN(Cc2ccc(F)cc2Cl)CC1 20028723 OXKBSONFWUBSHL-UHFFFAOYSA-N 428.895 3.670 0 50 IHAA COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3cn(CC(N)=O)c4ccccc34)C2)cc1C 20859649 DKZPPDWHCLETQV-IBGZPJMESA-N 433.552 3.847 0 50 IHAA CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)[C@H]21 251987373 HYDGNKXEKCMXEV-HGHUVFPTSA-N 444.553 3.789 0 50 IHAA CN1CCC(N(C)[C@@H]2CCCC[C@H]2N(C)S(=O)(=O)c2ccccc2C(F)(F)F)CC1 253370181 NISHWYGBUXMQHC-RTBURBONSA-N 447.567 3.663 0 50 IHAA CNC(=O)Cn1ccc2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3Br)cc21 461633488 VPNGGDVTSVHKDS-LBPRGKRZSA-N 448.292 3.695 0 50 IHAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCS(=O)(=O)c2ccccc2C1 775980807 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COc1cc(CN(Cc2cccnc2)C(=O)c2cncs2)ccc1O[C@@H]1CCOC1 11880153 RVWWTIKCPULSDZ-GOSISDBHSA-N 425.510 3.557 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 137713122 JHOANXJVAKMHAI-YTFSRNRJSA-N 430.460 3.755 0 50 IHAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Br)c1)N1CCCN1[C@H]2c1ccc(Cl)cc1 138563961 OQJKGILEFIBHHE-OKZBNKHCSA-N 446.732 3.638 0 50 IHAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)CCOc1ccccc1 44606702 FMSITULVBBMLQK-JCMHMDCVSA-N 446.584 3.799 0 50 IHAA in-vitro Cc1nn(C)cc1S(=O)(=O)N(C)[C@@H](c1ccccc1)c1ccccc1Br 1464436901 XQKBBQQLTIJRFS-IBGZPJMESA-N 434.359 3.901 0 50 IHAA O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1CC1(c2ccccc2)CCOCC1 12039262 MMRQXSHZZFODLC-HSZRJFAPSA-N 440.559 3.924 0 50 IHAA CC[C@H]1CCCCN1C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1COC 12279505 LYMOFICFGSMMEF-KRWDZBQOSA-N 435.528 3.889 0 50 IHAA COc1ccc(CCN[C@H]2CCc3c(c(C(=O)N(C)C)nn3CC3CCCCC3)C2)cc1 14532330 ARPXDQZVBUQBNJ-NRFANRHFSA-N 438.616 3.863 0 50 IHAA COc1ccccc1/C=C/CN1CCc2c(c(C(=O)N(C)C)nn2CCC(F)(F)F)C1 14538244 LHQPUPYVLHLIBC-SOFGYWHQSA-N 436.478 3.617 0 50 IHAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)NCCCc2ccncc2)c1=O 15001702 KJULMAPUYLFACL-UHFFFAOYSA-N 438.572 3.639 0 50 IHAA CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)cc1 169772962 XHVFKUOMJZCVLJ-GFCCVEGCSA-N 443.301 3.716 0 50 IHAA CCOC(=O)C12CC(CNC(=O)c3sc(NC4CC4)nc3C)(C1)O[C@@H]2c1ccccc1 1875317580 DOYXOLFFBFSAJJ-WDGBRCNXSA-N 441.553 3.609 0 50 IHAA COc1ccc(NC(=O)Cc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)cc1 1857800337 BPUFHJAREIELQN-UHFFFAOYSA-N 436.415 3.999 0 50 IHAA O=C(N[C@@H]1COc2cccc(F)c21)[C@H]1CC[C@H](C(=O)N[C@@H]2COc3cccc(F)c32)CC1 2325731989 OKGFTJAYDPAEKL-DTTOXWODSA-N 442.462 3.571 0 50 IHAA COc1ccc(-c2cnc(CCC(=O)N[C@@H](C(N)=O)c3ccc4ccccc4c3)o2)cc1 2325823287 MPWHRAQGWOWICH-XMMPIXPASA-N 429.476 3.779 0 50 IHAA CC[C@H](OC1CCCC1)C(=O)N1CCC([S@@](C)(=O)=NC(=O)CC2CC(F)(F)C2)CC1 2332238751 JVFUKXHCEJWMID-YVGXBJCXSA-N 448.576 3.775 0 50 IHAA 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448.519 3.726 0 50 IHAA O=C1[C@H](N2CCn3c(nnc3-c3ccccc3)C2)CCN1c1ccccc1C(F)(F)F 473052034 ZDKBRTJFKPNSHE-GOSISDBHSA-N 427.430 3.585 0 50 IHAA Cc1ccc(CNC(=O)NCc2nc3cccc(Cl)c3n2C)c(O[C@@H]2CCOC2)c1 477201714 IOXCNANHEXCSGZ-MRXNPFEDSA-N 428.920 3.702 0 50 IHAA Cc1noc(-c2ccc(S(=O)(=O)N(C)C[C@@H]3CCN(Cc4ccccc4)C3)o2)c1C 1506426636 IOBPCOXSFHMIKB-IBGZPJMESA-N 429.542 3.694 0 50 IHAA Cn1cc([C@@H]2CN(C(=O)c3cccnc3Oc3ccccc3Br)CCO2)cn1 1875264188 SVTWDKKPQACEMG-SFHVURJKSA-N 443.301 3.584 0 50 IHAA COc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1 904467 IVTBYNVFGSDBAJ-UHFFFAOYSA-N 434.901 3.673 0 50 IHAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cc1 2707038 YKRSDAVFPMNPMP-GFCCVEGCSA-N 439.796 3.790 0 50 IHAA CCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1 2813413 SHYFDQWHXCSOMS-YVLHZVERSA-N 445.313 3.865 0 50 IHAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCCCn1ccnc1 8435647 BEAMKPQKRIRAFY-UHFFFAOYSA-N 447.486 3.756 0 50 IHAA O=C(NCCCn1ccnc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 8662696 DMACMYJAZUOMCU-UHFFFAOYSA-N 436.875 3.763 0 50 IHAA Cc1cccc(Nc2ccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1 11697203 VCCCXSBIPUJZDZ-UHFFFAOYSA-N 442.445 3.905 0 50 IHAA CN1CCC(NC2CCN(c3ccc(C(=O)N4CCc5ccccc5C4)cc3)CC2)CC1 11967329 RTJJDZBBLGJADF-UHFFFAOYSA-N 432.612 3.538 0 50 IHAA CC1(C)CC(NC(=O)c2cccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c2)CC(C)(C)N1 26893986 OYNOCRWQLLIRON-UHFFFAOYSA-N 442.648 3.765 0 50 IHAA in-vitro COc1cccc(CN2CCN(C3CCN(c4cccc(C)c4C)CC3)C[C@H]2CCO)c1 38149268 YAEUAZNKYXGVKH-RUZDIDTESA-N 437.628 3.850 0 50 IHAA COc1ccc(-c2ccc3nnc(CNC(=O)[C@@H](C)Oc4ccc(Cl)cc4)n3n2)cc1 169778558 QFXGOYVLNZSJRN-CQSZACIVSA-N 437.887 3.537 0 50 IHAA C[C@@H](C(=O)Nc1ccc(Br)cc1Br)N1CC[C@H]2CC[C@@H](C1)N2C 241515673 OGXMJWWABSUXIK-YUTCNCBUSA-N 445.199 3.707 0 50 IHAA Cc1c(C)c2ccc(OCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)c(C)c2oc1=O 253412996 SRUISXRMRXQVJV-PZJWPPBQSA-N 426.557 3.820 0 50 IHAA biogenic C[C@H]1CCN(c2cc(C(=O)N3C[C@H](CC(=O)N(C)C)c4cc(Cl)ccc43)ccn2)C1 437700632 CJRYCFUVHVAEPA-RDJZCZTQSA-N 426.948 3.804 0 50 IHAA Cn1cc(C[N@@]2C[C@@H]2COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cn1 1875385143 NIRGQLVOWACELD-DJUQAAIZSA-N 426.520 3.767 0 50 IHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 669439 UPKSLQMJDYCHOU-SNVBAGLBSA-N 426.252 3.973 0 50 IHAA COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)cc1Br 1160033 WASBQGUBQIYBRA-UHFFFAOYSA-N 443.706 3.936 0 50 IHAA COc1ccc(CCNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 8433189 QLUIVPRSHTUIDO-UHFFFAOYSA-N 446.503 3.592 0 50 IHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccn4)c3N2)cc1 9410732 QVSNFGNZVHFXDI-ZWKOTPCHSA-N 431.418 3.877 0 50 IHAA O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)NC1CCCCC1)Nc1ccc(Cl)cc1 9427289 NKYUOQBQYKWOCJ-SLFFLAALSA-N 446.979 3.823 0 50 IHAA C[C@@H](C(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1)c1ccccc1 11662309 FRCBNEYUKWHEMQ-QGZVFWFLSA-N 446.507 3.831 0 50 IHAA CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N[C@@H](C)c2ccc(F)cc2)c1=O 11882519 VJWOCSPWNLYIDO-INIZCTEOSA-N 439.487 3.650 0 50 IHAA O=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)COc2ccccc2Cl)C1 11976394 NRNROOMVGDUHGD-CTNGQTDRSA-N 426.944 3.801 0 50 IHAA COc1ccc(CCN(CC2CCN(C)CC2)C(=O)CCc2cn3ccccc3n2)cc1 12317892 QXNJUGATLZTNRD-UHFFFAOYSA-N 434.584 3.689 0 50 IHAA CCn1nc(C)cc1C(=O)N1CCC(C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)CC1 12575060 AIUJNTGVGQMERO-UHFFFAOYSA-N 434.544 3.505 0 50 IHAA COc1cc(C(=O)N(C)CCc2cnn(C)c2)ccc1OC1CCN(C2CCCC2)CC1 12585311 CFTZVUSEBMWWFJ-UHFFFAOYSA-N 440.588 3.529 0 50 IHAA CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3c[nH]nc3-c3ccccc3)CC2)C1=O 14742315 HUZXPCCEQSXPMQ-UHFFFAOYSA-N 429.524 3.506 0 50 IHAA CCC[C@]1(C2CCN(Cc3ccc(OCC)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14888782 FMNVEMSVDQZILH-RCZVLFRGSA-N 443.588 3.567 0 50 IHAA Cc1cc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)nc(C)n1 14979682 HJBNFVPNHKMZPC-XMMPIXPASA-N 436.600 3.935 0 50 IHAA CCN(Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12)C[C@@H]1CCCO1 15074766 RYKBWHBDICZHBA-IBGZPJMESA-N 426.586 3.711 0 50 IHAA CCCn1ncc(CN(CCOC)CC2CCN(Cc3ccccc3OC)CC2)c1C 20449184 JQCRGRZONSLYCZ-UHFFFAOYSA-N 428.621 3.971 0 50 IHAA COc1cccc(-c2nc(CN3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)c1OC 55369550 VDHWSUIMUBJARI-UHFFFAOYSA-N 439.487 3.651 0 50 IHAA O=C(c1cccc2[nH]ccc12)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777573 AWZXSBXHJVVHLB-UHFFFAOYSA-N 439.479 3.954 0 50 IHAA Cc1cc(N2CC[C@]3(O)CCCC[C@@H]3C2)nc([C@H](C)N2CC[C@@]3(O)CCCC[C@H]3C2)n1 252476810 BZEVBUNFRZVASC-NEWSNEBISA-N 428.621 3.604 0 50 IHAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCCN21 252518058 YPCHADOSNDGCAG-GRSOWLQASA-N 437.499 3.579 0 50 IHAA CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H](NC(C)=O)[C@@H]2OC(C)=O)C1 253503811 XPIBCNBRWGFJER-DCMAZHRXSA-N 432.605 3.580 0 50 IHAA COc1ccc(CN2CCN(Cc3ccc(CN4CCCCC4)s3)CCC2=O)cc1 299757230 JVHUZTZPABSQLB-UHFFFAOYSA-N 427.614 3.977 0 50 IHAA CC[C@@H](NC(=O)Nc1ccc(O[C@@H]2CCN(C)C2=O)cc1C)c1ccc2c(c1)OCCO2 439910105 QLOAPSJROVKSMF-WIYYLYMNSA-N 439.512 3.649 0 50 IHAA Cc1nnc2ccc(-c3noc(-c4cccc(NC(=O)[C@H]5Cc6ccccc6O5)c4)n3)cn12 445648332 NKIYFHXPZPSCQB-HXUWFJFHSA-N 438.447 3.697 0 50 IHAA CC(=O)c1cc2ccc3c(c2oc1=O)[C@@H](c1cc2cccc4c2n(c1=O)CCC4)CC(=O)O3 1857526294 WVBJKMQFUBGGFT-GOSISDBHSA-N 441.439 3.698 0 50 IHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCCN2CCCC[C@H]2CC(=O)NCCC1 2100533305 JSSKVJLGCZQSPC-NRFANRHFSA-N 438.572 3.637 0 50 IHAA Cc1cc(C(=O)O)ccc1C(=O)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 2325871022 ZAWCAQQAZGNGAX-GOSISDBHSA-N 434.414 3.806 0 50 IHAA Cc1c(Cl)cccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(C)(=O)=O 881375 OTGWBENDFPYEEN-UHFFFAOYSA-N 434.989 3.896 0 50 IHAA CCOC(=O)C1=CN(C2CCCC2)C=C(C(=O)OCC)C1c1ccc(OC)cc1OC 1064410 YFNHOKCAGCCUEK-UHFFFAOYSA-N 429.513 3.940 0 50 IHAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1 1172194 LRCWZULXSYWAAW-UHFFFAOYSA-N 440.352 3.965 0 50 IHAA CCN(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc2ccccc2c1 2884651 COTFVCRQLYMATE-UHFFFAOYSA-N 428.510 3.506 0 50 IHAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(C(F)(F)F)c1 2885037 XLSAMKPGHJMASC-UHFFFAOYSA-N 442.459 3.898 0 50 IHAA CC(C)(C)c1ccc(OCC(=O)NCCNC(=O)COc2ccc(C(C)(C)C)cc2)cc1 8399999 ZVSHISOEPMAPLF-UHFFFAOYSA-N 440.584 3.972 0 50 IHAA COc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)cc1OC 8594706 NXTKQSLOXFLASL-UHFFFAOYSA-N 431.496 3.994 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2ccc(Sc3nncn3C)o2)C1 12075239 WSRFZMXQBKCPKA-QHCPKHFHSA-N 440.569 3.947 0 50 IHAA O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCC2 19630033 HTBJJTSIHZEUCY-CVEARBPZSA-N 439.537 3.557 0 50 IHAA COC[C@@H]1CCCCN1Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 20866627 QIXPSAFYGQGRMP-QFIPXVFZSA-N 434.584 3.958 0 50 IHAA O[C@@H]1CO[C@@H]2[C@H](Oc3nc4nc(-c5ccc(-c6ccccc6)cc5)c(Cl)cc4[nH]3)CO[C@H]12 143165598 XQMNBTZLYOOAGA-UGESXGAOSA-N 449.894 3.851 0 50 IHAA O=c1ccc(-c2ccc3c(c2)OCCCO3)nn1C[C@@H](O)c1ccc(C(F)(F)F)cc1 170599633 AMRBVQVCGUHJJS-GOSISDBHSA-N 432.398 3.824 0 50 IHAA COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc2C)c1 239433680 YHRFHSKJRRFPRY-IFQWMDHTSA-N 442.515 3.661 0 50 IHAA O=C(NCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)c1ccccc1OC(F)F 302660537 HILAYDVPTAYGHG-OAHLLOKOSA-N 431.464 3.991 0 50 IHAA O=C(NCc1ccc(-c2ccc3c(c2)CCO3)cc1)NC[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42 495151362 PEBRSDHJEDTFCS-ZPNJTMDSSA-N 442.559 3.597 0 50 IHAA COc1cc2c(cc1OC)[C@@H](c1cccnc1)N(CC(=O)Nc1ccc(Cl)cn1)CC2 1506399718 PSNWOGYVYJKOTR-HSZRJFAPSA-N 438.915 3.733 0 50 IHAA CCc1cncc(C(=O)N2CC[C@]3(CCCCN(C(=O)c4n[nH]c5ccccc45)C3)C2)c1 1875322207 LUEGJGVNDIZCBS-VWLOTQADSA-N 431.540 3.679 0 50 IHAA COC(=O)c1cccc(N(Cc2cc(Cl)n(C)n2)S(=O)(=O)c2ccc(C)cc2)c1 2325819375 CRPLPGSMZYYSGS-UHFFFAOYSA-N 433.917 3.564 0 50 IHAA Cc1[nH]c2c(C(F)(F)F)cccc2c1CCNC(=O)Cn1nc(C)c2ccccc2c1=O 1088429 DINSDWWBTVQIAG-UHFFFAOYSA-N 442.441 3.872 0 50 IHAA COC(=O)[C@](NC(=O)c1ccco1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 2192044 ZUAIOGAODNMFMT-CQSZACIVSA-N 442.724 3.721 0 50 IHAA CCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C(=O)Nc2ccccc2OC)c1C 2759926 HHXMWYXBKFRVPZ-UHFFFAOYSA-N 430.404 3.995 0 50 IHAA Cc1nc(SCC(=O)Nc2ccc(I)cc2)nc2c1CCCC2 2880833 OUKPFLUHTDLTLS-UHFFFAOYSA-N 439.322 3.999 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1cccs1 8425295 LBYRYAHQGKMPRG-QIPHDZALSA-N 444.965 3.513 0 50 IHAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2ccc(F)cc2F)O3)cc1 12100251 KCXVOENMJREDKD-SFHVURJKSA-N 443.471 3.769 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(S(=O)(=O)c2ccsc2)C1 12431925 UBBFEXWXRXVVAF-IBGZPJMESA-N 429.510 3.603 0 50 IHAA C[C@@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2 20909041 RRNIDSLXLTVNCX-OAHLLOKOSA-N 439.947 3.837 0 50 IHAA Cc1ccccc1-c1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)N2CCCCCC2)c1 64093191 OJMSJZRZSUUAEY-NOZRDPDXSA-N 444.583 3.867 0 50 IHAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1[C@@H]4[C@@H]5[C@@H]6[C@@H]4[C@@]14c1ccccc1CC[C@]64[C@H]53)C2 248339200 SIOJNJDNFFYJBS-RXVMNMLHSA-N 441.575 3.684 0 50 IHAA CN1CCN(c2ccnc(-c3noc(-c4cc(Cc5ccccc5)ccc4O)n3)c2)CC1 436944184 AEWXMUMNERNROC-UHFFFAOYSA-N 427.508 3.847 0 50 IHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)C1=O 755523471 VAMRZKPXAPTGBD-IBVKSMDESA-N 445.494 3.762 0 50 IHAA CCS(=O)(=O)CCn1cc(C)c(NC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)n1 787800241 HFCPPAJQSHLFJL-SFHVURJKSA-N 442.585 3.906 0 50 IHAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NC2(c3cccc(Cl)c3)CC2)C1 1857686827 DQEIHWSUWQGFOZ-WNOPAQSVSA-N 446.035 3.658 0 50 IHAA CS(=O)(=O)c1ccsc1C(=O)OCc1nc(-c2cccc(C(F)(F)F)c2)no1 1875252238 JMYJTDBKZRSHAI-UHFFFAOYSA-N 432.401 3.577 0 50 IHAA O=c1ccc2cc(S(=O)(=O)Nc3ccc(N4CCCCC4)c4ccncc34)ccc2[nH]1 1875263979 RDQWQNAJQYHWLI-UHFFFAOYSA-N 434.521 3.867 0 50 IHAA CC1(C)C(=O)N[C@@H]2CC[C@@H](C(=O)NCc3cccc(NC(=O)Nc4ccccc4)c3)C[C@@H]21 2325878036 CEQSFZSAZKHMNX-JRGCBEDISA-N 434.540 3.888 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 821312 LEAHFCXIINRYEK-UHFFFAOYSA-N 426.494 3.892 0 50 IHAA O=C(O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2530812 DDFWEZMWBJEUAX-ZEQRLZLVSA-N 431.488 3.972 0 50 IHAA N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(-c2ccccc2)cc1 4030278 UJSLSNXUUPPBOU-UHFFFAOYSA-N 440.547 3.804 0 50 IHAA O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12)c1ccccc1 8691516 VHJSCQSNCPYRRD-CTNGQTDRSA-N 429.863 3.957 0 50 IHAA aggregator COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c1 9804729 CPVCHFVYBLRTDF-AREMUKBSSA-N 431.488 3.754 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)CC1 12205412 VRYYVPUKSRARCY-JOCHJYFZSA-N 435.524 3.701 0 50 IHAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 13522237 QWXQFSIDQVVDLW-UHFFFAOYSA-N 443.706 3.936 0 50 IHAA O=C(c1ccc(COc2ccccc2Br)o1)N1N=CC[C@]1(O)C(F)(F)F 13960174 TYEAHHVJGUWRGH-HNNXBMFYSA-N 433.180 3.704 0 50 IHAA CC[C@@H](C)n1cc(C(=O)NCCc2cccs2)c(=O)c(C(=O)N2CCCCCC2)c1 14981917 FAXVBZAKCNLLHO-QGZVFWFLSA-N 429.586 3.870 0 50 IHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 16156362 GUZQJKGPLGMKQD-UHFFFAOYSA-N 445.324 3.575 0 50 IHAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 102942213 IVIZFPPZXFBPMZ-AFXVXQJMSA-N 439.446 3.587 0 50 IHAA O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Oc1ccc(Cc2ccccc2)cc1 239025284 BIUAVPJLPBTIMZ-QDXIBXLOSA-N 427.500 3.626 0 50 IHAA CCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(C)cc1C 245343249 JOLMJGXXZSPWFC-MSYCTHLASA-N 425.554 3.927 0 50 IHAA CC(C)c1c(NC(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)cnn1-c1ccccc1 486904165 SIJYOTKHCGXIIV-UHFFFAOYSA-N 430.574 3.961 0 50 IHAA Cc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c1 768363906 YHESOJKWKQPYTO-DEOSSOPVSA-N 431.536 3.935 0 50 IHAA O=C(c1cc2ncccn2n1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857703901 VSUHPJCRKDQVCA-QFIPXVFZSA-N 447.583 3.831 0 50 IHAA CSc1ccc(CCNC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)cc1 1875264509 FECDCANONYUHRE-QFIPXVFZSA-N 425.598 3.874 0 50 IHAA COC(=O)[C@@H]1CN(C(=O)C(F)(F)Oc2ccc(Br)cc2)Cc2ccccc21 2325818912 FGHVDLHFLBHQBT-MRXNPFEDSA-N 440.240 3.720 0 50 IHAA COc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@H](C)c2ccc(F)cc2)cc1O 2325851215 SAURBUGWEPSMJM-YFMCZXFPSA-N 448.494 3.856 0 50 IHAA CCOc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 653121 ARXCLQZGBTXLIS-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA CCOC(=O)c1c(NC(=O)c2nn(C)cc2Br)sc2c1CC[C@@H](C)C2 682856 YONHOYNMZWIIEB-SECBINFHSA-N 426.336 3.798 0 50 IHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)ncn1 1160460 MMNUNQOUAQHASK-UHFFFAOYSA-N 434.477 3.692 0 50 IHAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 1168075 XKLHQVXEIMWFTF-UHFFFAOYSA-N 438.505 3.941 0 50 IHAA CC(C)[C@H]1Cc2c(sc3c2c(=O)n(CCc2ccccc2)c2nnc(S)n32)CO1 1307909 OJTKRIKYQUJWRV-OAHLLOKOSA-N 426.567 3.734 0 50 IHAA O=C(NCCSc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 2503581 QUYVBKHCPNRKJV-QFIPXVFZSA-N 440.590 3.901 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)Oc1ccccc1 9260727 BNHWHNCUHYDUKD-OAHLLOKOSA-N 440.525 3.955 0 50 IHAA CC(C)CC[C@]1(C2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)NC(=O)NC1=O 11784567 HHQLNORMJZBVBI-HSZRJFAPSA-N 443.979 3.957 0 50 IHAA COc1cccc(C(=O)NCc2nnc(SCc3ccncc3)n2CC(C)C)c1OC 11982491 KKQYDQWYHOHKDF-UHFFFAOYSA-N 441.557 3.569 0 50 IHAA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C(=O)CCc1c[nH]c3ccccc13)C2 12132005 ICEPYOOSDVECCU-UHFFFAOYSA-N 442.519 3.912 0 50 IHAA COc1cc(OC)cc(C(=O)NC[C@@H]2CCCN(C(=O)Nc3c(C)cccc3C)C2)c1 12386168 URMYUHRJQSBKTB-SFHVURJKSA-N 425.529 3.995 0 50 IHAA CNS(=O)(=O)c1cc(NCc2ccoc2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14542518 WFHCJYHWSCPEHR-UHFFFAOYSA-N 425.510 3.541 0 50 IHAA COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 16212410 AJQMGRFGEMRVIL-UHFFFAOYSA-N 448.516 3.574 0 50 IHAA Cc1cccn2c(CN3CCN(C)C[C@@H]3C(C)C)c(C(=O)N(C)CCc3ccccc3)nc12 20993665 REFRSZLQOBXALC-HSZRJFAPSA-N 447.627 3.729 0 50 IHAA Cc1ccc(CN2CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)C[C@@H]2CCO)o1 20993824 JCJYGIYSYSRSBR-QFIPXVFZSA-N 426.536 3.598 0 50 IHAA CCOC(=O)c1c(-c2cccs2)csc1NS(=O)(=O)c1ncn(C)c1Cl 170609217 FJUMTRCCCCFWBO-UHFFFAOYSA-N 431.948 3.841 0 50 IHAA O=C(N[C@@H](CO)c1ccc(Br)cc1C(F)(F)F)c1ccc2c(c1)CCO2 225444613 ZYONWDKAAUFBIP-HNNXBMFYSA-N 430.220 3.866 0 50 IHAA Fc1cccnc1OC1CCN(c2nnc(-c3ccco3)n2C[C@H]2CCCCO2)CC1 239619570 BFOQWJMRDYNZBU-QGZVFWFLSA-N 427.480 3.689 0 50 IHAA Cc1c(Cl)cccc1N(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)C(=O)C(F)(F)F 245312345 UOFDCAXNIFHUFR-CVPVQDPWSA-N 438.833 3.554 0 50 IHAA Cc1nc(N2CCC[C@@H]2C(=O)N2CCC([C@@H](O)c3cccs3)CC2)nc2ccccc12 299795598 MJIVFYADIDWFCQ-IFMALSPDSA-N 436.581 3.941 0 50 IHAA Cn1c(=O)cc(C(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)c2ccccc21 486905001 LVHHVIAZWINXPQ-UHFFFAOYSA-N 446.425 3.873 0 50 IHAA CC[C@@]1(O)CCC[C@@H]2CN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)on4)o3)C[C@@H]21 1704313656 LRQUHECICMVIED-BWACUDIHSA-N 434.436 3.515 0 50 IHAA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491633 OTNAVSJAMNLXPF-RJIPSCKYSA-N 432.557 3.744 0 50 IHAA O=S(=O)(c1cc(Cl)cc2c1OCC2)N(Cc1cccnc1)c1ccc2c(c1)OCO2 1875260526 IYCMNKRYYDTGMD-UHFFFAOYSA-N 444.896 3.794 0 50 IHAA CC(C)n1nccc1C(=O)Nc1ccc2c(c1)C[C@@H](NC(=O)c1ccnn1C(C)C)CC2 2325722625 KFJRGTYGYYXBCU-FQEVSTJZSA-N 434.544 3.781 0 50 IHAA CCc1oc2ccccc2c1C(=O)NCCN(C(=O)[C@H]1COc2ccccc2O1)C1CC1 2325827555 JWOPAUSMMKUJIH-JOCHJYFZSA-N 434.492 3.556 0 50 IHAA COC(=O)c1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cc2cc(F)ccc2s1 2325875758 BFPHVGAHYSHPGA-UHFFFAOYSA-N 427.862 3.599 0 50 IHAA O=C(c1cccnc1)N1CCC(N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)CC1 2356155850 OZBWDAVSLDOQCE-UHFFFAOYSA-N 430.552 3.732 0 50 IHAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccccc3F)C2)c1 1053120 ZWEANYOKIXPBMS-IBGZPJMESA-N 427.457 3.782 0 50 IHAA CCOC(=O)c1ccc(Oc2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1 1130651 XOEYVZCVBRIJOE-UHFFFAOYSA-N 439.420 3.593 0 50 IHAA biogenic O=C(Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1)Nc1ccc(F)cc1F 2856272 NULFHHXOIFWWOC-UHFFFAOYSA-N 431.420 3.728 0 50 IHAA CCOC(=O)C(=O)Nc1sc(C(=O)Nc2cccc(Cl)c2)c(C)c1C(=O)OCC 2880680 NWGIRFPNJODIEM-UHFFFAOYSA-N 438.889 3.641 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc2)cc1 2997902 XYHNUKJSDFXKMC-JOCHJYFZSA-N 446.459 3.894 0 50 IHAA CCn1nc(C)cc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12030889 JHLPMEGGCZKCCP-JOCHJYFZSA-N 442.579 3.884 0 50 IHAA C[C@@H](Cc1ccccn1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12319926 HVHKWCDLXQIZOV-FQEVSTJZSA-N 430.552 3.881 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1cccc(N(C)C)c1 12320377 HDDNMMIUNBPJTM-UHFFFAOYSA-N 427.564 3.893 0 50 IHAA C[C@H](NC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)C2)[nH]c1=O)c1cccs1 14967975 USSDYXHNJREBRJ-HNNXBMFYSA-N 432.549 3.967 0 50 IHAA Cc1cc(CSc2ncccc2C(=O)NCc2ccc(NC(=O)N(C)C)cc2)no1 225446854 DDQPUSAIHOQEDA-UHFFFAOYSA-N 425.514 3.694 0 50 IHAA Cc1c(C(=O)N(C)Cc2ccon2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 299782914 JOHFABZFVOSGLL-UHFFFAOYSA-N 437.481 3.601 0 50 IHAA C[C@@H]1CN(C(=O)[C@@H]2C[C@]23CCc2ccccc23)CCN1C(=O)[C@@H]1C[C@]12CCc1ccccc12 475272198 XZNUAZZMZFCUNG-IOFIWOTBSA-N 440.587 3.854 0 50 IHAA CN1C(=O)[C@]2(CCCN(Cc3ccccc3OCCCn3ccnc3)C2)c2ccccc21 885938858 BYAYUIZTJHTRLY-SANMLTNESA-N 430.552 3.862 0 50 IHAA Cc1c[nH]cc1C(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 920575330 CZJYBUMCVFZXFB-UHFFFAOYSA-N 446.507 3.568 0 50 IHAA CC(C)(C)OC(=O)N1CCc2ccc(C(=O)N[C@H]3COc4cc(F)cc(F)c43)nc2C1 1447633864 SKBPZRXOFXNBEE-KRWDZBQOSA-N 431.439 3.517 0 50 IHAA COc1cc(CN2C[C@H](C(=O)O)C3(CCOCC3)C2)ccc1OCc1cccc(F)c1 1857687660 YJLWEQAKBSFIGD-HXUWFJFHSA-N 429.488 3.727 0 50 IHAA Cc1nc([C@H]2CCCN(C(=O)c3cc(Cl)nc(Cl)c3)C2)oc1C(=O)NC1CCC1 1875366083 JYPFLQQYARUGRA-LBPRGKRZSA-N 437.327 3.987 0 50 IHAA COc1ccc(-c2oc3c(c2CC(=O)NCCn2ccnc2)c(=O)oc2ccccc23)cc1 2049513424 SBWHECNSQXABOI-UHFFFAOYSA-N 443.459 3.770 0 50 IHAA CCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3c(C)cccc3CC)C2=O)cc1 1051838 WIPDZAXCVOQVBH-LJQANCHMSA-N 426.538 3.960 0 50 IHAA Cc1ccc(S(=O)(=O)Oc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)cc1 9424870 HRDZDKWWFXYRCL-KGENOOAVSA-N 448.525 3.533 0 50 IHAA O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(Cc3ccc4ncccc4c3)CC2)N1 11786734 UOEBSVARIUYPLU-SANMLTNESA-N 428.536 3.658 0 50 IHAA COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 12381299 LNBJLIBFKRDNTN-UHFFFAOYSA-N 425.529 3.651 0 50 IHAA COc1ccc(CCN(Cc2cc(OC)c3c(c2)OCO3)CC2CCN(C)CC2)cc1 12587793 OOVKTKDOBGZQDA-UHFFFAOYSA-N 426.557 3.819 0 50 IHAA COc1cccc(C[C@@]2(C3CCN(C[C@@H](C)c4ccccc4)CC3)NC(=O)N(C)C2=O)c1 14880895 IWBRLGJCNOMKDJ-BCHFMIIMSA-N 435.568 3.674 0 50 IHAA COc1cccc(CNC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)c1 14995472 HWEQXMZMKXZXGP-UHFFFAOYSA-N 437.540 3.528 0 50 IHAA Cc1ccc(N2CCN(Cc3ccc(C(=O)N[C@@H](C)c4cccs4)c(=O)[nH]3)CC2)cc1 14996568 KYDMOMVPJHPYJY-SFHVURJKSA-N 436.581 3.558 0 50 IHAA Cn1cc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5Cl)c(=O)c34)C2)cn1 19850742 FGQATDHMLDYELV-INIZCTEOSA-N 439.972 3.540 0 50 IHAA CC[C@@H](C(=O)N[C@@H](C)Cn1ccc(C(F)(F)F)n1)n1nc(C(F)(F)F)c2c1CCC2 20607651 LCZHATCMILARTQ-JQWIXIFHSA-N 437.388 3.762 0 50 IHAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2OC)CN1Cc1ccc(Cl)cc1 23363164 WKWZJFRLEFVJKX-SFTDATJTSA-N 445.991 3.534 0 50 IHAA Cc1ccc(-c2cnc(CCC(=O)N[C@@H]3CC(=O)N([C@@H]4C[C@H]4c4ccccc4)C3)o2)cc1 252670717 LNIRKGOQIGTSCS-BHIFYINESA-N 429.520 3.856 0 50 IHAA CC(F)(F)C(C)(C)C(=O)N1CCC[C@@H](OCc2cn(-c3cccc(F)c3F)nn2)C1 1875338159 OODMSMBUUXBDRL-CQSZACIVSA-N 428.430 3.735 0 50 IHAA Cc1ccc(CC(=O)NC[C@@H]2CCC[C@H](c3cn(Cc4ccoc4C(=O)O)nn3)C2)s1 1875355261 FHBHMOUYMURRJQ-CVEARBPZSA-N 442.541 3.620 0 50 IHAA CCOc1cc(-c2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)ccc1OC 2325719293 JAGIETKDFMXTHB-UHFFFAOYSA-N 431.514 3.841 0 50 IHAA C[C@H]1CN(CCOC2CCN(CCOc3ccc(OC(C)(C)C)cc3)CC2)C[C@H](C)O1 2325722496 UPTYQNWBJSBBRO-SFTDATJTSA-N 434.621 3.833 0 50 IHAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]12 707841 MRQCQNCTUKDNRE-FPAXGFGJSA-N 437.451 3.525 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC3=CCCCC3)C2)cc1Cl 2868800 CAAIUHRRAUBROU-KRWDZBQOSA-N 440.993 3.756 0 50 IHAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)CCc1cnccn1 11873670 JTLNHKZCTOQUFS-UHFFFAOYSA-N 434.506 3.841 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(C(=O)/C=C/c3ccc(Cl)cc3)C2)CC1 11879657 UOYZKYSEIQQECX-ACGJQVIASA-N 432.008 3.925 0 50 IHAA COc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(F)cc3)C2)cc2c1OCO2 12036574 QUZOWRFPFSYFDF-QUCCMNQESA-N 426.488 3.576 0 50 IHAA COc1ccc(-c2nc(CN3CCC(C(=O)N4CCCCC4)CC3)c(C)o2)cc1OC 12589359 QJRIOSLXMKIJCH-UHFFFAOYSA-N 427.545 3.892 0 50 IHAA O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1 13124958 YMPISWDOBJPUPL-VAZXNAHHSA-N 448.906 3.923 0 50 IHAA CCOc1ccc(CN2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)cc1CO 19334833 QEZATXQQVIOGOE-DEOSSOPVSA-N 427.564 3.503 0 50 IHAA CN(Cc1ccccc1)C1(CNC(=O)Cc2ccc3c(c2)OCO3)Cc2ccccc2C1 19791343 MHZXMQGDQCOWDE-UHFFFAOYSA-N 428.532 3.744 0 50 IHAA Cc1ccc(Cn2c(C)cc(=O)c(C(=O)N3CCN(Cc4ccccc4)CC3)c2C2CC2)o1 19884597 KUROYNFHVXQJDO-UHFFFAOYSA-N 445.563 3.942 0 50 IHAA NC(=O)[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 19898136 UVDLEGFIVZCIJK-JOCHJYFZSA-N 448.475 3.725 0 50 IHAA COc1ccc(CC(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OC 169753775 QSOCQFLJDXIVLD-GOSISDBHSA-N 440.931 3.685 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)Cc4c[nH]c5ccccc45)ccn3n2)c(C)c1 169775746 CKFPZDZUCIDYET-UHFFFAOYSA-N 439.519 3.620 0 50 IHAA CCOC(=O)[C@H](NC(=O)c1occc1Br)c1c(C)nn(-c2ccccc2)c1C 225458657 CWTDKHDNPDERJD-QGZVFWFLSA-N 446.301 3.879 0 50 IHAA CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3c(C)cc(C)cc3C)CC2)c1 225538277 GOLVCMRIFJSJTH-UHFFFAOYSA-N 432.586 3.920 0 50 IHAA COc1cccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)c1 239173947 OZCJJVZTRAHVEG-MAMHMVEESA-N 429.472 3.514 0 50 IHAA COc1ccccc1N(C[C@H](O)CN1[C@H](C)CCC[C@H]1C)S(=O)(=O)c1ccccc1 239807994 KEEHFUFQYWCYRH-VAMGGRTRSA-N 432.586 3.514 0 50 IHAA O=C(NCC1CCN(Cc2ccccc2Cl)CC1)C1CCN(CC(F)(F)F)CC1 253404130 DVEXFLVDXHLTFS-UHFFFAOYSA-N 431.930 3.943 0 50 IHAA 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(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 253499117 PBLXVDNSLUFVHF-LUALKNSESA-N 446.628 3.944 0 50 IHAA biogenic CCc1nc2cc(CNC(=O)CCc3c(O)nc4c(c(C)nn4C)c3C)ccc2n1C1CC1 253630030 ARYHYNSQWMTFTE-UHFFFAOYSA-N 446.555 3.787 0 50 IHAA C[C@H]1CN(Cc2cccc(CNC(=O)C3(Cc4cccc(F)c4)CCOCC3)c2)CCO1 432904351 XSBYQHLJBQIRPU-FQEVSTJZSA-N 440.559 3.702 0 50 IHAA O=C(N[C@@H]1CC[S@](=O)C1)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2 474971719 ODJWOEWUSQGGPT-KRJXWXGASA-N 431.442 3.746 0 50 IHAA Cc1nc([C@@H]2CCCN(C(=O)c3cc(Cl)nc(Cl)c3)C2)oc1C(=O)NC1CCC1 1875366082 JYPFLQQYARUGRA-GFCCVEGCSA-N 437.327 3.987 0 50 IHAA O=C(N[C@H]1CC(=O)N2CCCC[C@H]12)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12 2325702313 FGVVWBGMXPJNIO-RBUKOAKNSA-N 434.471 3.790 0 50 IHAA O=C(C[C@H]1CCC2(CCC2)O1)N1C[C@@H]2C[C@H](C1)CS(=O)(=NC(=O)C13CCC(CC1)C3)C2 2332238376 PKOCCTPESPSRQT-VESUXKRISA-N 448.629 3.531 0 50 IHAA O=C(N=[S@]1(=O)CCCN(C(=O)c2cccc3nccnc23)CC1)[C@@H]1CCC=CCCC1 2332238916 PJSRRWOPQRZKJX-OKXSDPAFSA-N 440.569 3.607 0 50 IHAA COC(=O)c1cccc(CCNC(=O)CN(C)[C@@H](c2ccccc2)c2ccc(F)cc2)c1 2332239355 KJCXDDCMHBTNEP-VWLOTQADSA-N 434.511 3.992 0 50 IHAA COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(Cl)c1Cl 638741 COZGSHLZIUVQGN-MRVPVSSYSA-N 437.732 3.794 0 50 IHAA C[C@H](NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1)c1ccccc1 664801 SIWCTDIXRQWLJK-OALUTQOASA-N 438.549 3.982 0 50 IHAA COc1ccc(NC(=O)c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1 938617 XVMOQUUFPGGCTR-UHFFFAOYSA-N 444.443 3.539 0 50 IHAA COc1ccc(Cc2nnc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)s2)cc1 1125993 IFCMSUBYAGPCQH-JXMROGBWSA-N 441.509 3.815 0 50 IHAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 1138353 AEBITWNDCCYSBP-UHFFFAOYSA-N 446.931 3.986 0 50 IHAA CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 2871593 UPEPCWVVCGIKLO-UHFFFAOYSA-N 431.739 3.752 0 50 IHAA CCCN(CCC)S(=O)(=O)c1ccc(N2CCCC2=O)c(NC(=O)OC(C)C)c1 4012564 PSVVLIYDDCFECI-UHFFFAOYSA-N 425.551 3.581 0 50 IHAA CSc1ncccc1C(=O)N1CCC[C@@H](CCC(=O)N(C)CCc2ccccn2)C1 11668146 CPZOKFNFMMUKEI-SFHVURJKSA-N 426.586 3.532 0 50 IHAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1Cc1nc2ccc(Cl)cc2[nH]1 11912122 KPBCASGGKFYMNJ-KRWDZBQOSA-N 430.911 3.905 0 50 IHAA COCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1Br 12405966 FRAWCWDYCCIMSJ-UHFFFAOYSA-N 447.329 3.963 0 50 IHAA O=C(NCCc1ccccn1)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 12448820 WGKOFQKMQIUOOV-HXUWFJFHSA-N 427.552 3.603 0 50 IHAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)CCOc1ccccc1 44606699 FMSITULVBBMLQK-SSPRLORCSA-N 446.584 3.799 0 50 IHAA in-vitro CCCN(Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1)C[C@H]1CCCO1 55568830 VWHBPMNLMXGVHD-JOCHJYFZSA-N 433.618 3.699 0 50 IHAA Cc1cc(C(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)c(C)n1[C@H](C)c1ccccc1 225532826 NYNRGYDSDATADP-QUGAMOGWSA-N 444.535 3.699 0 50 IHAA Fc1cccnc1OC1CCN(c2nnc(-c3ccco3)n2C[C@@H]2CCCCO2)CC1 239619568 BFOQWJMRDYNZBU-KRWDZBQOSA-N 427.480 3.689 0 50 IHAA CCOC(=O)[C@@H](Cc1ccccn1)NC(=O)c1c(-c2ccc(C(F)(F)F)cc2)noc1C 464470860 LNZNJNACKDLDSJ-QGZVFWFLSA-N 447.413 3.968 0 50 IHAA Cc1ccnc2sc(C(=O)Nc3ccc(S(=O)(=O)Nc4nncs4)cc3)c(C)c12 490036574 GFBFMCSHRQZOPI-UHFFFAOYSA-N 445.551 3.818 0 50 IHAA C[C@@]1(c2ccccc2)CC(=O)N(CCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C1=O 888105592 WHWFYYMZZVHRMB-MHZLTWQESA-N 441.531 3.891 0 50 IHAA CCN1CCC[C@]2(CCCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n[nH]4)o3)C2)C1 952982230 VWFUGHCALFZDKO-SFHVURJKSA-N 446.495 3.575 0 50 IHAA O=C(NC[C@@H]1CS(=O)(=O)c2ccccc21)Nc1ncc(Cc2cccc(F)c2)s1 1310098880 ROOBBGICWLAIBY-CQSZACIVSA-N 431.514 3.566 0 50 IHAA Cn1cc(C(=O)N2CCC[C@H]3CN(Cc4ccc(F)cc4)CC[C@@H]32)c(=O)c2ccccc21 1565525958 QHBWKIOPBCXCGD-CVDCTZTESA-N 433.527 3.804 0 50 IHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NCc3nc(-c4ccco4)no3)c2o1 1772491327 IZESGCQNOQAPKE-UHFFFAOYSA-N 431.404 3.863 0 50 IHAA NC(=O)[C@H](OC(=O)c1ccc(OCc2ccccn2)cc1)c1ccc(Br)cc1 1875260928 PXHVLDIPKNNHCA-LJQANCHMSA-N 441.281 3.807 0 50 IHAA CC1(C)CCCCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C1 1875354842 QKDNZFWZOHRDTH-IBGZPJMESA-N 432.611 3.902 0 50 IHAA O=C(N=[S@@]1(=O)CCCN(C(=O)c2ccsc2)CC1)c1ccsc1Br 2332238670 HILBMCFTMRWXKL-XMMPIXPASA-N 447.401 3.726 0 50 IHAA COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC 1057784 HZIOHETURKBDRS-GOSISDBHSA-N 441.285 3.648 0 50 IHAA CC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 1138448 HRQIRJMZMWKSBD-UHFFFAOYSA-N 448.850 3.966 0 50 IHAA CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1 1173710 DGTGHAQSBDAUAX-UHFFFAOYSA-N 436.331 3.933 0 50 IHAA CCOC(=O)c1n[nH]cc1CN1CCC[C@@H](CCC(=O)NCc2ccccc2Cl)C1 12194486 OZFPLJSNSXBYHU-INIZCTEOSA-N 432.952 3.548 0 50 IHAA Cc1cccn2c(CNC[C@@H]3CCN(C(C)C)C3)c(C(=O)N(C)CCc3ccccc3)nc12 55226756 JNRZIOFLCGZTHY-QHCPKHFHSA-N 447.627 3.777 0 50 IHAA Cc1c(C(=O)O)cnn1-c1ccc(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)cc1 170671436 LWEANNVKQKTVJK-UHFFFAOYSA-N 435.871 3.648 0 50 IHAA C#CCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 222164598 ZEXYNDUFTOOVKN-QHCPKHFHSA-N 448.519 3.678 0 50 IHAA Cc1ccc(C)c(OCC(=O)NC[C@]2(C)CCN(C(=O)COc3cc(C)ccc3C)C2)c1 225669596 GEGDKLJENTUJBG-SANMLTNESA-N 438.568 3.733 0 50 IHAA CCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)c3cnc(C4OCCO4)s3)cc2C1=O 253419814 SHWGHNJWBDWRFW-LBPRGKRZSA-N 430.482 3.503 0 50 IHAA COc1cc(/C=C/C(=O)N[C@H]2COc3ccccc3C2=O)ccc1OCc1c(C)noc1C 775788831 CENCABVTPAAWTC-BQYDLMEBSA-N 448.475 3.652 0 50 IHAA COc1ccc([C@H](CO)NC(=O)c2cnc(N[C@@H](C)c3cccnc3)c(Cl)c2)cc1 1875255933 GDAAHZPMWKUKBQ-XOBRGWDASA-N 426.904 3.775 0 50 IHAA Cc1cccc([C@@H](C)C(=O)N=[S@](C)(=O)C2CCN(C(=O)CCc3nccs3)CC2)c1 2332238868 OQDTXMBJWJGZEG-BJLXPSRBSA-N 447.626 3.803 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)n1 671137 SMVYDFVQMHCCMF-CQSZACIVSA-N 446.916 3.645 0 50 IHAA O[C@@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1 936192 PCIFWRAMGLSJHN-HXUWFJFHSA-N 442.357 3.559 0 50 IHAA COc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)c(OC)c1OC 2383611 QUBMCIIMGKRDOE-VZUCSPMQSA-N 439.249 3.969 0 50 IHAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 11878240 PZOKTZQFXBHUKG-FQEVSTJZSA-N 442.519 3.850 0 50 IHAA COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)ccc1OC[C@H](O)CN1CCCC1 12590173 XGPAIHSDWDARSC-XMMPIXPASA-N 440.559 3.959 0 50 IHAA CCOC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(N3CCCCC3)cc1)CC2 14531083 YCVZUGWTYLTICG-UHFFFAOYSA-N 436.556 3.659 0 50 IHAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(C3CCOCC3)CC2)N1CCc1ccccc1 14534442 ZHCSDKXPESYDMK-UHFFFAOYSA-N 447.579 3.707 0 50 IHAA CC(C)Cn1cc(C(=O)N[C@H](C)Cc2ccsc2)c(=O)c(C(=O)N2CCCCCC2)c1 15066952 BAEVEHFDJMNBGO-GOSISDBHSA-N 443.613 3.943 0 50 IHAA CCOc1ccc(Cc2c(O)nc(SCc3cc(C(C)=O)ccc3OC)[nH]c2=O)cc1 16361340 YGQDZTJDPWZERT-UHFFFAOYSA-N 440.521 3.969 0 50 IHAA O=C(Nn1c(=O)[nH]c2ccccc2c1=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 19644222 FQZUZZYPQXVKFX-UHFFFAOYSA-N 446.246 3.553 0 50 IHAA COc1ccc(CCN(C)[C@@H]2CCCN(Cc3nc(-c4ccccc4)no3)C2)cc1OC 20598747 ZXTCJWGCOWPODW-OAQYLSRUSA-N 436.556 3.893 0 50 IHAA C[C@H](c1ccccc1)N1CC[C@](F)(COC(=O)CCCc2nc3ccccc3c(=O)[nH]2)C1 170609301 RZTMMRGXPSQGAB-IQGLISFBSA-N 437.515 3.964 0 50 IHAA CCOc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239030802 CIWFEOSWQPEVPL-BECHRVIWSA-N 428.488 3.895 0 50 IHAA CC(=O)O[C@H](C(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C 257350081 UQDCTELYBPUWFG-DCZHMHQQSA-N 448.556 3.772 0 50 IHAA O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1 261507315 HJQCELFTHPDMIP-UHFFFAOYSA-N 427.426 3.506 0 50 IHAA Nc1nc(N2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)nc2ccccc12 301898974 XMWZMCVKCMAQEF-UHFFFAOYSA-N 439.519 3.753 0 50 IHAA CS(=O)(=O)c1ccc(N[C@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1 302118101 COUINUTVECLSOT-SFHVURJKSA-N 426.460 3.712 0 50 IHAA CC[C@@](C)(NC(=O)C(=O)Nc1ccc(Oc2cccc(F)c2F)nc1)c1nccs1 328596615 ILNWQGBMQYSSHR-HXUWFJFHSA-N 432.452 3.989 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3c(C)[nH]c(C(C)=O)c3C)CC1)OCC2 2356146686 QENDFQLBXGTHBO-UHFFFAOYSA-N 426.513 3.556 0 50 IHAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 824247 IMJOSBSMAFFCSK-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 1203385 KEKZYNLHUHYIHL-UHFFFAOYSA-N 426.494 3.538 0 50 IHAA CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 2054669 ZNNZZEIGCBWPBE-UHFFFAOYSA-N 448.313 3.784 0 50 IHAA COCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 2837066 WPTLGCFWEQVENV-UHFFFAOYSA-N 432.933 3.984 0 50 IHAA COc1ccc(OCC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cc1 8607077 XBMDFTUNMQRVHD-UHFFFAOYSA-N 434.467 3.732 0 50 IHAA CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H](N1CC=C(c3ccccc3)CC1)C2 14747469 RQNVVKYTNZNRKW-HSZRJFAPSA-N 441.579 3.875 0 50 IHAA CCCC[C@H]1CN(CCNC(=O)c2ccc(OC)c(OC)c2OC)Cc2ccccc2O1 14958598 XRHODQOGWOJNBI-IBGZPJMESA-N 442.556 3.896 0 50 IHAA CC(C)CN(C)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14960738 VACPHFOLVRYNNS-HXUWFJFHSA-N 445.604 3.598 0 50 IHAA COc1ccc(CN2CCN(Cc3cnc(-c4cccc(C)c4)nc3)C[C@@H]2CCO)cc1C 19607932 PWGUSUZCRGVPAY-VWLOTQADSA-N 446.595 3.838 0 50 IHAA CCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)CC1 59759585 KBMHEOHJSCPACC-INIZCTEOSA-N 429.590 3.997 0 50 IHAA Cc1nnc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@H]2C)o1 230142804 APHNVLSREYDQGY-OGHNNQOOSA-N 427.530 3.816 0 50 IHAA CC1(C)C[C@H](NC(=O)N2CCN(Cc3cn4ccccc4n3)CC2)c2ccc(F)cc2O1 486481970 KWOSNBGJTXNEHR-FQEVSTJZSA-N 437.519 3.603 0 50 IHAA Cc1ccc(S(=O)(=O)NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1 751292136 MNOWSDUDEHYAGD-HNNXBMFYSA-N 427.366 3.742 0 50 IHAA COC[C@](NC(=O)CCCc1cccc(Br)c1)(C(=O)OC)c1ccccc1 1875345085 RLHJOKCMPVTRMN-OAQYLSRUSA-N 434.330 3.603 0 50 IHAA COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)C(=O)O)cc1F 2325875838 CUVBHAMBAXBSFI-AUUYWEPGSA-N 443.500 3.603 0 50 IHAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)c2ccc(C)s2)C1 11878170 DOGJBLZFQCWGHY-NRFANRHFSA-N 437.583 3.642 0 50 IHAA COc1ccc([C@]2(CC(=O)N3CCC(c4ccccc4)CC3)CC(=O)N(C3CC3)C2=O)cc1 11880633 SLLKTEMWUBBNSN-MHZLTWQESA-N 446.547 3.651 0 50 IHAA O=C1CN(Cc2nc(-c3ccccc3)cs2)C[C@@H](OCC2CC2)CN1Cc1cccnc1 14746995 WQLCYEQURLWXOC-JOCHJYFZSA-N 448.592 3.845 0 50 IHAA O=C(NCc1ccccc1)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 17094975 NJTLEYCNKYVOGX-HZPDHXFCSA-N 426.538 3.996 0 50 IHAA C[C@@H](CNC(=O)c1cc2ncccn2n1)Oc1cccc(CN(C)Cc2cccs2)c1 59322741 JJFWCQDNAMPTHM-KRWDZBQOSA-N 435.553 3.620 0 50 IHAA CC(C)[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(OCc2ncnn2C)cc1 170609192 QJCJGFCMCWRFBI-HXUWFJFHSA-N 426.542 3.560 0 50 IHAA C[C@H](C(=O)N[C@H]1C[C@H]2CC[C@H]1C2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 244691908 JLASOBDJYBSCOP-MSQSPTIYSA-N 428.554 3.938 0 50 IHAA CC[C@@H](C)NC(=O)CSC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1C[C@H]1CCCO1 253418742 JYAZHQYTOWSNMI-CFIPWGOOSA-N 435.977 3.706 0 50 IHAA CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@@H]4[C@H]4C[C@]32C(=O)O4)OCCO6)OCCO1 253499973 SPCOYRJFXKKGPF-RWILQHEZSA-N 432.557 3.667 0 50 IHAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1C[C@H](OC(C)=O)[C@H]3CC(=O)CC[C@]3(C)[C@@H]1C[C@H]2OC(C)=O 257347973 AEBGBTLRZFVRJG-YIHACDHPSA-N 448.556 3.613 0 50 IHAA C[C@H]1Oc2ccc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)cc2NC1=O 410205348 QYULJBQHELHINY-PEBXRYMYSA-N 443.459 3.601 0 50 IHAA CC(C)(C)c1noc(-c2ccccc2C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)n1 440916459 XXKVYLPQKKXLAB-UHFFFAOYSA-N 431.558 3.608 0 50 IHAA O=C([C@@H]1C[C@@H]1c1ccc2ccccc2c1)N1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 494067088 UZLFHWHVWJORQE-CYXNTTPDSA-N 439.559 3.893 0 50 IHAA CC(C)(CNC(=O)c1ccc(N2CCC[C@H](C(N)=O)C2)cc1)c1ccc(F)cc1Cl 1338976734 OQIDISZKQZXMIG-INIZCTEOSA-N 431.939 3.888 0 50 IHAA O=C(N[C@H]1COC[C@H]1Cc1ccncc1)c1ccccc1-c1nc(-c2ccccc2)no1 1704354279 ZSCFSTRJTVXUHD-KNQAVFIVSA-N 426.476 3.786 0 50 IHAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 655587 YARTYELFOAVZLV-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA CN(C1=C(Cl)C(=O)N(c2ccc(I)cc2)C1=O)c1ccccc1 947633 WVJFCQDCUROQGK-UHFFFAOYSA-N 438.652 3.751 0 50 IHAA COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4nc(C)cnc4C)ccc3O2)c(OC)c1OC 12129508 JXADIAOFBUEMMW-GOSISDBHSA-N 449.507 3.520 0 50 IHAA CC(C)c1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 12306289 WRMKXPVQQMZPQE-UHFFFAOYSA-N 436.516 3.548 0 50 IHAA O=C1NCCN(Cc2ccc(-c3ccccc3)cc2)[C@@H]1CC(=O)N1CCc2sccc2C1 14976639 JOKISLAARNXFHP-HSZRJFAPSA-N 445.588 3.691 0 50 IHAA CCOc1ccc(N2C(=O)C[C@H](N3CCN(c4cc(Cl)ccc4C)CC3)C2=O)cc1 15307463 KDHJCUBDYLLNSU-NRFANRHFSA-N 427.932 3.501 0 50 IHAA O=C1C[C@H](c2cccs2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19899905 QNGBYPTUMIAJPT-QGZVFWFLSA-N 448.548 3.502 0 50 IHAA O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NCCCN1CCOCC1 20029137 CUOJOGJOQCRFBM-IBGZPJMESA-N 447.373 3.515 0 50 IHAA COc1ccc(Cl)cc1NC(=O)N1CCN(c2cc(C)nc(N3CCCCC3)n2)CC1 65364791 MVSLSFOZLVXILR-UHFFFAOYSA-N 444.967 3.791 0 50 IHAA COc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)cc1Cl 101429823 CBSNBPLOBXMTNW-FTRWYGJKSA-N 448.972 3.849 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 169293320 URUDGDDQSSVEET-SRABZTEZSA-N 447.484 3.856 0 50 IHAA CC(C)c1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccccc3Cl)C3=C2COC3=O)cc1 169758022 YBEWKMVGAMJINF-NRFANRHFSA-N 439.899 3.979 0 50 IHAA CCN(CC)C(=O)COc1ccc2occ(C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1 170622159 TZMRMAFRQWWJDO-UHFFFAOYSA-N 441.480 3.937 0 50 IHAA Cn1ccnc1[C@@H]1CCCN(C(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)C1 225577812 AVEDTPLSGPOLMF-RTWAWAEBSA-N 430.552 3.832 0 50 IHAA CC(C)n1c(CCCNC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)nc2ccccc21 253535830 GJRMLFJOGONTBI-HXUWFJFHSA-N 447.539 3.846 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 257358867 WVULKSPCQVQLCU-LOEQWWBJSA-N 449.632 3.594 0 50 IHAA CCOC(=O)c1c(NC(=O)Sc2n[nH]c(-c3ccccn3)n2)sc(C(C)=O)c1C 334161308 YWFOHUSHEFFOLR-UHFFFAOYSA-N 431.499 3.940 0 50 IHAA CC[C@H](NC(=O)Nc1ccc(O[C@H]2CCN(C)C2=O)cc1C)c1ccc2c(c1)OCCO2 439910104 QLOAPSJROVKSMF-RXVVDRJESA-N 439.512 3.649 0 50 IHAA O=C(CCCc1ncc(-c2ccccc2)o1)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1 476319167 HAAIVQLSYIYLSX-OAQYLSRUSA-N 433.508 3.900 0 50 IHAA Cc1cc(C(=O)N2CCC([C@@H]3C[C@H](N)CCO3)CC2)nn1-c1ccc(Cl)cc1Cl 1875283916 HLBAFIXIASRKCF-UZLBHIALSA-N 437.371 3.846 0 50 IHAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)c(COc2ccc(F)cc2)c1 625130 GUFFXHNMRWEKDZ-FQEVSTJZSA-N 430.501 3.769 0 50 IHAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2)c1 625141 GUFFXHNMRWEKDZ-HXUWFJFHSA-N 430.501 3.769 0 50 IHAA O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 716521 JQRCGDJYWZKQSE-UHFFFAOYSA-N 436.917 3.855 0 50 IHAA Cc1cc(O)c(C2=NCCS[C@@H](c3cccc(I)c3)C2)c(=O)o1 4481448 BJFZKJOBDPGZIS-OAHLLOKOSA-N 441.290 3.926 0 50 IHAA O=C(COc1ccccc1)N[C@H](C(=O)Nc1nccs1)C12CC3CC(CC(C3)C1)C2 5077494 CFNORSCJMXXUGN-LZGZYFLISA-N 425.554 3.862 0 50 IHAA O=C(NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F)c1cccs1 12246878 WVWVMAKOQVIRKE-CQSZACIVSA-N 432.546 3.712 0 50 IHAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(CCc2ccccc2)C1 14733613 PHHMBXWSCFJZSN-ILBGXUMGSA-N 435.612 3.588 0 50 IHAA COc1cccc(CN2CCN([C@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)c1 19837109 GPOPBUYWCDVZQZ-QFIPXVFZSA-N 443.538 3.672 0 50 IHAA COc1ccc(C)cc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)cc1 101238738 DXDYIXHWLVOUSY-ZJOUEHCJSA-N 442.581 3.812 0 50 IHAA CCN(CC)[C@H](CNC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1ccccc1 230028121 MVVOTBFHYVHETH-RQTOMXEWSA-N 437.609 3.777 0 50 IHAA Cn1cnnc1Sc1ccc(NS(=O)(=O)CCc2ccc(C(F)(F)F)cc2)cc1 328589984 RPLRBCPUHPCKKJ-UHFFFAOYSA-N 442.488 3.970 0 50 IHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCn1ccc2cccc(OC)c21 409414496 SPTNEQWEJPIDRG-FCHUYYIVSA-N 427.589 3.780 0 50 IHAA biogenic CCN1C(=O)C[C@H](c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)[C@@H]1c1cccc(C)c1 904540184 WBBUTKSNWXQUEV-ICSRJNTNSA-N 425.510 3.526 0 50 IHAA Cc1nnc(CN2C[C@H]3CN(Cc4ccns4)C[C@]3(CCc3ccccc3)C2)s1 1772804900 GVIPJLVNSXKEDD-DENIHFKCSA-N 425.627 3.870 0 50 IHAA COc1ccc([C@@H](C)NC(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)cc1 1857685479 KXEPXYCYIIIQOD-CQSZACIVSA-N 430.526 3.790 0 50 IHAA O=C(c1n[nH]c2ccccc12)N1CCN(C(=O)[C@]2(Cc3ccccc3)C[C@H]3CC[C@H]2C3)CC1 1875262247 HBXNZSWVWIVDKX-NOMHHCBYSA-N 442.563 3.896 0 50 IHAA Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2CCC[C@@]3(CNC(=O)O3)C2)cc1 1875264879 GYYSXOYCRXDJMX-JOCHJYFZSA-N 429.904 3.954 0 50 IHAA O=C(Cc1cc(F)ccc1F)N=[S@@]1(=O)CCCN(C(=O)CCCc2ccccc2)CC1 2332238172 CSVAFVZUUVJRSX-WJOKGBTCSA-N 448.535 3.757 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O 2371361 LGQGDAZZCKRKKT-UHFFFAOYSA-N 433.555 3.843 0 50 IHAA Cc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1Cl 2978745 BDNBWLBWKPJRQN-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1 4121509 RHBNGEVJSXQZCN-UHFFFAOYSA-N 436.537 3.618 0 50 IHAA O=C1c2cccc3cccc(c23)C(=O)N1CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 6142218 HFXSEGVJFPYSAP-UHFFFAOYSA-N 429.501 3.855 0 50 IHAA CC[C@H]1CN(CC(=O)N[C@@H](CCn2ccnc2)c2ccccc2)Cc2cc(OC)ccc2O1 11882461 ZPTQZFPBKZKEIH-UPVQGACJSA-N 448.567 3.813 0 50 IHAA CCCN(C[C@@H]1CCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 11910496 BKDQEMRSRXKORD-OFVILXPXSA-N 444.547 3.573 0 50 IHAA CCN(CC)C(=O)C1CCN(C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)CC1 12454474 UIAGKVYACCEPJT-UHFFFAOYSA-N 445.567 3.636 0 50 IHAA CC(C)Cc1ccc(CN2CCC[C@@H](NC(=O)c3nn(C)c(=O)c4ccccc34)C2)cc1 12458720 UCHCSSUSKMASQA-OAQYLSRUSA-N 432.568 3.526 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cnn(C(C)C)c2)CC1)c1ccccc1 12467381 CKHWLDQCZFFKSZ-HSZRJFAPSA-N 436.560 3.824 0 50 IHAA COc1ccccc1C1=NO[C@@H](C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)C1 20602008 QXKCDNNNAIYTPF-GOSISDBHSA-N 446.294 3.774 0 50 IHAA CN1c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2C(=O)N2CCCCC[C@@H]21 169766343 JTMLVCBFHOCROC-HSZRJFAPSA-N 436.531 3.580 0 50 IHAA O=C(COc1ccc(Oc2ccccn2)cc1)NC1CCN(C(=O)c2ccccc2F)CC1 170620820 DIQHHHFRHPDVFF-UHFFFAOYSA-N 449.482 3.813 0 50 IHAA CC(C)S(=O)(=O)c1c(Cl)cccc1NC(=O)N1CCN(Cc2ccccc2)CC1 225851290 VGCISCINLGGUHC-UHFFFAOYSA-N 435.977 3.872 0 50 IHAA C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 245380720 IOMNXXYDYIJDSE-VPKSEAOKSA-N 438.833 3.739 0 50 IHAA COc1cc(CN(C)c2nnc(-c3cnc4onc(C)c4c3)n2C)c(SC)cc1OC 252496349 PHHHFMJJJMJLFU-UHFFFAOYSA-N 440.529 3.702 0 50 IHAA C[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(F)c([C@@H](C)O)c1 253417605 BOXMOUNNWYFUOM-VXGBXAGGSA-N 444.322 3.690 0 50 IHAA O=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1ccccc1OC(F)(F)F 263616115 HDRKDWVTBHKZJP-UHFFFAOYSA-N 433.361 3.741 0 50 IHAA CC(=O)N1CCC(CC(=O)Nc2ccc3c(ccn3C)c2)(N2Cc3ccccc3C2=O)CC1 1772501395 UPJMQWUETDKBMW-UHFFFAOYSA-N 444.535 3.544 0 50 IHAA O=C(N[C@@H]1COc2c1ccc(Cl)c2Cl)[C@H]1CCc2nnc(-c3ccc(O)cc3)n2C1 1875391856 MFAUGOBLJDFGLL-BLLLJJGKSA-N 445.306 3.770 0 50 IHAA Cc1cc(NC(=O)N[C@@H](c2ccc(F)cc2)c2ccn(C)n2)ccc1N1CCN(C)CC1 2325722616 BPFVNLLSUKWQKD-QHCPKHFHSA-N 436.535 3.531 0 50 IHAA Cc1c(CNC(=O)C(=O)N2CCc3c(Cl)ccc(F)c3C2)noc1-c1ccccc1 2325819149 WJNLODZHNGKHTC-UHFFFAOYSA-N 427.863 3.644 0 50 IHAA O=C(Cc1cc(Cl)cc(Br)c1)N[C@H](CO)[C@H](O)c1ccc(Cl)cc1 2325851409 YXGFSKVOVBQLEH-NVXWUHKLSA-N 433.129 3.509 0 50 IHAA COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3 755312 XUKNBGWROSJTAH-UHFFFAOYSA-N 430.551 3.872 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cc(C)cc(C)c2)cc1OC 870071 ILEUMGJFYYUMQU-UHFFFAOYSA-N 446.569 3.528 0 50 IHAA Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3)c2)c2ccccc2c1=O 1125613 JOSMWOUOFSOOEQ-UHFFFAOYSA-N 440.503 3.689 0 50 IHAA COc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)c1 9226315 FCUQAEXLQOHCQV-VUGPOJFKSA-N 440.883 3.737 0 50 IHAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 9226901 WWPOUDGDDNCKKY-UHFFFAOYSA-N 438.505 3.531 0 50 IHAA COC(=O)CCCC(=O)N(CC1CCN(Cc2ccccc2C)CC1)C[C@@H]1CCCO1 11661746 QSYIDJDDMVYXNS-QHCPKHFHSA-N 430.589 3.558 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cc(OC)cc(OC)c2)C1 11842604 VWLZEYOKXFEQCU-XMMPIXPASA-N 429.488 3.871 0 50 IHAA CCN1CCC[C@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12122662 LZUVGJZUIYMRMO-FQEVSTJZSA-N 442.567 3.519 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@@H](NCCc1ccccn1)CC3 12245600 JYIRKAYNSBPUSM-IBGZPJMESA-N 434.540 3.730 0 50 IHAA COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NC2CCCCC2)ccc1OC(C)=O 12380022 IKHIJWLYRVBDIJ-QNGOZBTKSA-N 436.508 3.840 0 50 IHAA CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 12412551 WECNHEGSUFIKIV-FQEVSTJZSA-N 448.350 3.997 0 50 IHAA Cc1cc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)c2ccc(F)cc2n1 12714066 NXOGTBCMENIEPC-HNNXBMFYSA-N 447.557 3.575 0 50 IHAA CCN(C(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O)c1cccc(C)c1 169757825 LFPLYFPBIBGBMH-OAQYLSRUSA-N 439.899 3.579 0 50 IHAA CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)[C@@H]21 251987376 HYDGNKXEKCMXEV-YWKLOAACSA-N 444.553 3.789 0 50 IHAA Cc1c(NC[C@H](NCc2ccccc2)C(F)(F)F)nn2c(C(F)(F)F)nnc2c1C 253420383 WONKZRAPGQZMBA-ZDUSSCGKSA-N 432.372 3.893 0 50 IHAA COc1cc(CN2CCN(Cc3c[nH]nc3C3CCCCC3)C[C@H]2CCO)cc(OC)c1 257371864 DKVNKSRAESPYQY-JOCHJYFZSA-N 442.604 3.543 0 50 IHAA CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C)C1=O 299755743 CWNGXQLGSVTJBK-OAQYLSRUSA-N 436.405 3.520 0 50 IHAA COc1c(F)cc(Br)cc1S(=O)(=O)Nc1ccccc1-n1nccc1C 783871477 HMXLNCNRMIPWAF-UHFFFAOYSA-N 440.294 3.892 0 50 IHAA CCN(C)C1(CNC(=O)c2c(N(C)C)noc2-c2ccc(F)c(OC)c2)CCCCC1 1704311336 FVVLMFWZNNVAKV-UHFFFAOYSA-N 432.540 3.940 0 50 IHAA COc1cc(-c2onc(N(C)C)c2C(=O)NCC[C@@H]2CCCN3CCCC[C@H]23)ccc1F 1704314939 YTECZWCNYWBITG-QFBILLFUSA-N 444.551 3.940 0 50 IHAA CCOC(=O)c1sc(NC(=O)c2cncc(Br)c2)c(C(=O)OCC)c1C 622717 UDNFKSYRXHPMQB-UHFFFAOYSA-N 441.303 3.820 0 50 IHAA COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 892616 JHDZCDKFFOGBQI-UHFFFAOYSA-N 432.889 3.500 0 50 IHAA O=C1CSC(=O)N1CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cc(F)ccc1F 12022816 ZVGIDYJAVFKSLY-OAQYLSRUSA-N 441.459 3.616 0 50 IHAA Cc1c(C(=O)NCC2(N3CCCCC3)CCCC2)sc2ncnc(N[C@H]3CCOC3)c12 12281962 VSSGIXRTDFCWLG-KRWDZBQOSA-N 443.617 3.729 0 50 IHAA COC(=O)C1=C(C)N(C(C)C)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402648 RITDZVFZQNSMOL-NRFANRHFSA-N 440.462 3.713 0 50 IHAA O=C(NCc1cccs1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1 14994880 SSDRWIBYZLQZQV-GGAORHGYSA-N 444.564 3.534 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)CN2CCCCC2)CC1 15062790 ZIAQUACDQJQQMM-VWLOTQADSA-N 427.633 3.701 0 50 IHAA CCN(C(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2)c1=O)c1cccc(C)c1 20586370 RZKXQVBZRNNCLR-UHFFFAOYSA-N 442.519 3.526 0 50 IHAA CCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 20905916 SUSJCVVXZCZUSX-UHFFFAOYSA-N 433.552 3.627 0 50 IHAA O=C(c1ccsc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 20996929 CHZDWMBOBWAJDE-ILHLOOHCSA-N 449.620 3.848 0 50 IHAA CCNC(=O)[C@@H]1C[C@@H](NCc2c(OC)ccc3ccccc23)CN1C1Cc2ccccc2C1 23359392 ZVFSWZDLOLRGSL-GJZUVCINSA-N 443.591 3.684 0 50 IHAA CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1 101878461 HOWMAEFMTWUHGU-JFIYKMOQSA-N 438.530 3.631 0 50 IHAA Cn1cnnc1-c1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccccc2)c1 110620618 JBHFUCRGKZOQFJ-NYVOZVTQSA-N 429.524 3.894 0 50 IHAA C[C@H]1C[C@@H](C)CN([C@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)C1 245236244 RCXIBGQGEIVURL-RWSFTLGLSA-N 444.167 3.821 0 50 IHAA COc1ccc([C@H](NC(=O)CC[C@H]2N=C(O)N(c3ccc(OC)cc3)C2=O)C(C)C)cc1 252494096 NKUGFASIDMSWML-IFMALSPDSA-N 439.512 3.627 0 50 IHAA O=c1c2c(CO)c(-c3ccccc3)nn2ccn1Cc1ccc(Br)cc1F 263616618 JTBCGFZYVVNUCW-UHFFFAOYSA-N 428.261 3.605 0 50 IHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)c2cc3c(cc2F)NC(=O)CC3)C1=O 767825500 WDLGTCQIFPSEAR-VWLOTQADSA-N 445.450 3.514 0 50 IHAA Cc1ccc(F)cc1CN1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 1857676053 NRUHKMNEERARSW-QHCPKHFHSA-N 430.495 3.544 0 50 IHAA NC(=O)[C@@H](OC(=O)CS[C@H](c1ccccc1)c1ccc(Cl)cc1)C1CCOCC1 1875262868 WOXUHNUYVSWCEZ-LEWJYISDSA-N 433.957 3.986 0 50 IHAA CCCc1sc(C(=O)N[C@H](Cc2ccc(O)c(F)c2)C(=O)OC)cc1Br 2325824160 RKWHJMFEXQJKOS-CYBMUJFWSA-N 444.322 3.822 0 50 IHAA O=C(N/C(C(=O)N1CCOCC1)=C(\Sc1ccccn1)c1ccccc1)c1ccccc1 820644 VRFRWYRQQJQMST-FCQUAONHSA-N 445.544 3.831 0 50 IHAA CC(C)(C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2953248 FGWUSCAKSZWGRW-UHFFFAOYSA-N 439.375 3.555 0 50 IHAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 9236062 WUFUOOBIVKHMMN-UHFFFAOYSA-N 445.500 3.888 0 50 IHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2cccs2)c2c(c1)nc(-c1ccncc1)n2C 11790855 YBCHTUJNBAQMKE-CQSZACIVSA-N 449.536 3.773 0 50 IHAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)[C@@H]2CCOC2)CC1 11880967 DCFRLOKRJOTHID-KNQAVFIVSA-N 444.572 3.846 0 50 IHAA CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c1=O 11882144 YOLSRWQBDHEICP-ASXFNGKXSA-N 427.589 3.857 0 50 IHAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)/C=C/c2cccs2)C3)no1 11913286 CUTVEGVKVYBPKW-VOTSOKGWSA-N 436.537 3.530 0 50 IHAA O=C([C@@H]1CC12CCN(Cc1ccc3c(c1)CCO3)CC2)N1CCN(c2ccccc2)CC1 12452698 HWOGLSZDQKTQGK-DEOSSOPVSA-N 431.580 3.572 0 50 IHAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc2N2CCOCC2)cc1 13465386 LXLMNQYOCCULEM-NHCUHLMSSA-N 445.519 3.540 0 50 IHAA CSC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1 14749042 RSBYVUJTLMYZFH-LJQANCHMSA-N 438.597 3.632 0 50 IHAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)cc1Cl 15077215 PIJQHRVVZZTHBD-CQSZACIVSA-N 430.936 3.832 0 50 IHAA Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)n2)c1 19637315 OAVDSBDOUCTYGR-UHFFFAOYSA-N 442.922 3.979 0 50 IHAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2N2CCOCC2)cc1 100630502 IELBPIQZIPCVHE-SFTDATJTSA-N 447.535 3.764 0 50 IHAA Cc1ccc(Cn2c(C3CCN(C(=O)c4cc(Cl)ccc4F)CC3)n[nH]c2=O)cc1 169777234 DCUIVOQSYGDJPS-UHFFFAOYSA-N 428.895 3.740 0 50 IHAA C[C@@H]1CN(c2ccc(NC(=O)N(C[C@@H]3CCCO3)C[C@H]3CCCO3)cc2F)C[C@@H](C)O1 229762320 WRIUSJGKZLKNKS-LFGUQSLTSA-N 435.540 3.631 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239038715 DSQGBAWXLOHXGX-IFQWMDHTSA-N 441.483 3.592 0 50 IHAA CS[C@@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@H]1N1CCCC1 253370292 OUBHMPWIIJGZJR-ZIAGYGMSSA-N 428.929 3.559 0 50 IHAA Cc1c(C)c2ccc(OCC(=O)NCCCc3nc4ccccc4n3C)c(C)c2oc1=O 253409572 MAXLGKMDIRAHQI-UHFFFAOYSA-N 433.508 3.733 0 50 IHAA biogenic C[C@H]1c2cccn2CCN1C(=O)Cc1ccc(CC(=O)N2CCn3cccc3[C@@H]2C)cc1 460866439 SQUXEPDODKPOLU-PMACEKPBSA-N 430.552 3.581 0 50 IHAA C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2ccsc2S1(=O)=O 461609568 NVKFQOUUMZMYOC-ZANVPECISA-N 439.465 3.773 0 50 IHAA CC[C@]1(C(=O)NCc2oc3ccccc3c2C)C[C@H]2CC[C@@H]1N2C(=O)c1cnc(C)cn1 1704336428 IAFJOOWQRGOALL-MCCOCYNGSA-N 432.524 3.929 0 50 IHAA CC(=O)c1csc(C(=O)NC[C@@H]2CCCCN(C(=O)c3cc(C(C)=O)cs3)C2)c1 1875259769 YAEQKOIHRARXMO-HNNXBMFYSA-N 432.567 3.887 0 50 IHAA COc1cc(NC(=O)NCCc2cn(C)c3cc(F)ccc23)ccc1N1CCOC1=O 1875261748 GDEXXVPDGUJMAU-UHFFFAOYSA-N 426.448 3.647 0 50 IHAA COC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1ccc(OCCn2ccnc2)cc1 2325723688 VXBHTTIYIOPIKE-INIZCTEOSA-N 425.510 3.868 0 50 IHAA O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CCO[C@@H]2CCCC[C@H]21 2325879570 ZQFCEYLGIOHXTI-HUUCEWRRSA-N 443.388 3.905 0 50 IHAA CCOC(=O)c1cccc(COC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)c1 1116179 VGTALKYFGVQGBK-UHFFFAOYSA-N 431.488 3.855 0 50 IHAA Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccnn1COc1ccc(Cl)cc1 2805379 DZSFZUWYVXDTSJ-UHFFFAOYSA-N 441.841 3.917 0 50 IHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 2909638 FXJUIVVGWNZEIT-UHFFFAOYSA-N 442.968 3.890 0 50 IHAA COc1ccc(CN(C(=O)c2oc3ccccc3c2C)[C@@H]2CCS(=O)(=O)C2)cc1OC 4197109 WVRCLDWKEJPKFN-QGZVFWFLSA-N 443.521 3.588 0 50 IHAA Cc1[nH]c2ccccc2c1CC(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCCCc1ccncc1 11913600 QVDVFVAQXZKDNJ-HSZRJFAPSA-N 444.579 3.792 0 50 IHAA O=C(c1ccc(N2CCC(NCCCc3ccccc3)CC2)cc1)N1CCC[C@@H](CO)C1 12457339 XHJNAOAENJVBFY-HSZRJFAPSA-N 435.612 3.722 0 50 IHAA COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOCCOc1ccc(C)c(C)c1 22228844 ZHGDKRKNQDSQGW-STZFKDTASA-N 442.537 3.925 0 50 IHAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)C(=O)N(C)CC(F)(F)F 170609812 ZTJOXRSNENSKSQ-RYUDHWBXSA-N 433.858 3.702 0 50 IHAA Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N1CCC([C@@H](O)c2ncc[nH]2)CC1 170619756 RMPNRRAANYHLRD-MRXNPFEDSA-N 425.963 3.721 0 50 IHAA C[C@@H]1CN(Cc2ccc(CNC(=O)CC[C@H]3Cc4ccccc4NC3=O)cc2)C[C@@H](C)O1 229580008 FLDPUDIBDQLUPU-PWHSHALESA-N 435.568 3.503 0 50 IHAA CC[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)OC 230004415 SPEZWJOIRKUOFO-ZLGUVYLKSA-N 429.266 3.904 0 50 IHAA COCCn1c([C@@H](C)NC(=O)c2cc(-c3ccc(OC)c(OC)c3)[nH]n2)nc2ccccc21 252481353 CJOKAPFYUPGQDK-OAHLLOKOSA-N 449.511 3.581 0 50 IHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12 253408809 LCOGSGLMZHHKRF-SQJMNOBHSA-N 444.579 3.781 0 50 IHAA biogenic CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@H]4C[C@]32C(=O)O4)OCCO6)OCCO1 253499972 SPCOYRJFXKKGPF-PSZIAIALSA-N 432.557 3.667 0 50 IHAA biogenic COC(=O)C[C@H](c1ccncc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414654 ZMCWUVKBJRUGKG-HXUWFJFHSA-N 431.492 3.676 0 50 IHAA CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)Nc1n[nH]c(C)c1-c1ccc2c(c1)OCCO2 435718953 ZQDAELKQTUKPST-FQEVSTJZSA-N 446.507 3.631 0 50 IHAA C[C@@]1(c2ccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)cc2)NC(=O)NC1=O 480877499 QMYQXYJNASUHMA-NVQXNPDNSA-N 425.488 3.529 0 50 IHAA Cc1cccc(-c2nnc3n2C[C@@H](c2nc([C@@H]4CCC(=O)N(CC5CCC5)C4)no2)CC3)c1 856538984 HYAJAHGXWXKECE-UXHICEINSA-N 446.555 3.873 0 50 IHAA COc1ccc2c(=O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)c[nH]c2c1 888089020 CVCGWCIVYITPEF-VBVDBJQASA-N 433.552 3.572 0 50 IHAA CCOc1ccccc1Oc1ccccc1C(=O)NCc1ccccc1S(=O)(=O)NC 1875262739 PVPHKKIGUJIKSS-UHFFFAOYSA-N 440.521 3.716 0 50 IHAA O=C(N[C@@H]1COc2cccc(F)c21)[C@H]1CC[C@H](C(=O)N[C@H]2COc3cccc(F)c32)CC1 2325731990 OKGFTJAYDPAEKL-HTKCQZPLSA-N 442.462 3.571 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(OC)cc2)ccc1Br 793017 UKYCQPNPNGHMTD-UHFFFAOYSA-N 442.331 3.707 0 50 IHAA CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 2986154 YVJMIMUYNXPLMB-UHFFFAOYSA-N 441.958 3.514 0 50 IHAA COc1cc(COC[C@H](O)CN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC 5029106 NANKYEPWTSKDJD-JOCHJYFZSA-N 429.557 3.545 0 50 IHAA Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Br)s3)n2)cc1 8994312 DCYZLTSBWTZACF-ONEGZZNKSA-N 437.344 3.854 0 50 IHAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3cccc(F)c3)C2)c1 9392226 VESJYDMFBDEOQX-IBGZPJMESA-N 427.457 3.782 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)CCn2ccnc2C)CC1 11663980 MQXVKIOWRZXCGR-VWLOTQADSA-N 438.616 3.810 0 50 IHAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)CN1C(=O)c2ccccc2C1=O 12578204 WEUQRZHAOQBPFG-HXUWFJFHSA-N 442.519 3.607 0 50 IHAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14744791 DSOZTTRAHLJEDB-SILNSSARSA-N 438.959 3.980 0 50 IHAA COCc1c(C(=O)NCCc2ccc(F)cc2)cnn1-c1nccc(-c2cccs2)n1 14987195 QOSCWURJUCTPQV-UHFFFAOYSA-N 437.500 3.649 0 50 IHAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3)nc21 20603310 SGSJBFYPAQWMHO-UHFFFAOYSA-N 433.415 3.871 0 50 IHAA O=C(c1ccsc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 20996932 CHZDWMBOBWAJDE-KURNWNDPSA-N 449.620 3.848 0 50 IHAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCc2sccc2[C@@H]1c1cccs1 229640475 SPKUQJMVPBZLSA-STXHMFSFSA-N 428.579 3.849 0 50 IHAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CC[C@H](C)[C@@H]4CCCC[C@H]43)CC2)c1 230048886 DVNQYQOPIQXDOK-PDIWNELESA-N 428.573 3.983 0 50 IHAA CC(C)(c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)S(C)(=O)=O 1875316893 HKIFISSSPQZOMW-UHFFFAOYSA-N 438.390 3.591 0 50 IHAA C[C@@H](O)C[C@H]1CCCCN1C(=O)C(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875338717 IUMSSRJVGYZONK-DQEVTTJGSA-N 426.479 3.610 0 50 IHAA CCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc2c1=O 624829 UOHJTTYUBKMUAQ-UHFFFAOYSA-N 442.972 3.511 0 50 IHAA Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)c(C)c1 829987 RFZXCYHITRFYMH-INIZCTEOSA-N 430.298 3.845 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)cc1 1145542 TYNNLXZKHVFYKJ-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA Cc1cccc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c1 1146080 QBDXUBKJPDHSOP-KRWDZBQOSA-N 428.554 3.862 0 50 IHAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2C)c1 1180066 WISVMKWBIWZHPW-UHFFFAOYSA-N 447.520 3.873 0 50 IHAA CCc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 2985256 HNQITIZWZGQCEP-UHFFFAOYSA-N 441.018 3.718 0 50 IHAA COC(=O)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C(=O)OC)c1 9082873 ACPDIIJQNMFHOK-UHFFFAOYSA-N 432.432 3.764 0 50 IHAA COc1ccc(CN(C)C(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cc1OC 11783191 VYTXYONIALYSFW-XMMPIXPASA-N 444.959 3.987 0 50 IHAA CCN1C(=O)C[C@](CC(=O)N(C)CCc2ccccc2)(c2cccc(C(F)(F)F)c2)C1=O 11788856 NCBHALQVAPGNBC-HSZRJFAPSA-N 446.469 3.813 0 50 IHAA COC(=O)c1ccc(-c2noc(CN3CCC(N4CCc5ccccc5C4)CC3)n2)cc1 11839942 PEAGQUXQLQFKLP-UHFFFAOYSA-N 432.524 3.546 0 50 IHAA CCOC(=O)c1c(C)[nH]c(C(=O)N(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c1C 11844038 LDCHYRCWXAJAKN-FQEVSTJZSA-N 443.563 3.974 0 50 IHAA COc1ccc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2F)cc1OC 11955319 ZVVDALWAIYGVST-QGZVFWFLSA-N 449.479 3.524 0 50 IHAA C[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 11964524 QETIZIJOWULYGA-MHZLTWQESA-N 442.563 3.858 0 50 IHAA Cc1nnc(SCCNC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)s1 12209249 SGTLXQHOYBSDCY-UHFFFAOYSA-N 444.460 3.954 0 50 IHAA CC(C)n1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1 12477736 KABZBMFTNGUWND-UHFFFAOYSA-N 436.560 3.905 0 50 IHAA C[C@]1(C2CCN(Cc3cccc(F)c3F)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 14879687 NBXCJOUDHJPYCS-RUZDIDTESA-N 439.506 3.655 0 50 IHAA CC(=O)c1cccc(OCc2cc(C(=O)NCC3(N4CCCCC4)CCCC3)no2)c1 14952015 DIYJBJBSVJFSDI-UHFFFAOYSA-N 425.529 3.985 0 50 IHAA O=C1NCCN(Cc2cccs2)[C@H]1CC(=O)N(CCc1ccccc1)Cc1ccccc1 14954590 LOJIXFWEISPUBP-DEOSSOPVSA-N 447.604 3.710 0 50 IHAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc(Cl)c3)C2)c(OC)c1 20996909 FDHZYZKOJGBGBI-IRLDBZIGSA-N 445.991 3.615 0 50 IHAA OCC[C@H]1CN(Cc2ccc(Oc3ncccn3)cc2)CCN1CCCc1ccccc1 23359005 MHSVUFCHHQPMTI-DEOSSOPVSA-N 432.568 3.770 0 50 IHAA CN1C(=O)CC[C@@H](C(=O)NCC2(c3cccc(Cl)c3)CCCC2)[C@H]1c1cnn(C)c1 170627118 AKXBIOIPDSJHIC-TZIWHRDSSA-N 428.964 3.611 0 50 IHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2[C@H]2CCCN12 229885429 CZLNOORALBDGNW-XZKMEQPCSA-N 429.303 3.829 0 50 IHAA C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)[C@H]1CCCCN1C(=O)c1cccs1 252586504 QOJMGONMYUKNHN-YLJYHZDGSA-N 429.561 3.615 0 50 IHAA CC(C)S(=O)(=O)c1c(Cl)cccc1NC(=O)CCCNC(=O)c1ccsc1 408517008 LMYFCOGOSSTCSL-UHFFFAOYSA-N 428.963 3.732 0 50 IHAA Cc1ccccc1NC(=O)[C@H]1CCc2ccccc2N1C(=O)c1cn(C2CCOCC2)nn1 463715563 HNSKVGXFXSVDOT-HSZRJFAPSA-N 445.523 3.538 0 50 IHAA CCN1C(=O)C[C@H](c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)[C@H]1c1cccc(C)c1 904540180 WBBUTKSNWXQUEV-AZUAARDMSA-N 425.510 3.526 0 50 IHAA Cc1nc(C)c(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)s1 1857705155 VLGOKKAEQCYLEY-FQEVSTJZSA-N 441.597 3.999 0 50 IHAA C[C@H]1Cc2ccccc2N1C(=O)c1ccccc1OCc1ccc(S(=O)(=O)N(C)C)o1 1857800245 XHSVQQZKAPSKEC-INIZCTEOSA-N 440.521 3.700 0 50 IHAA CN1Cc2c(NC(=O)Nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)cccc2C1=O 2325898548 JSHLKFSXCOOPBR-UHFFFAOYSA-N 444.447 3.897 0 50 IHAA C[S@](=O)(=NC(=O)c1cc(F)cc(F)c1)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 2332238457 ADPYPRLLUHAERW-HSNRCERBSA-N 446.519 3.998 0 50 IHAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)ccc1OC 717120 MRTSZOJYOCPSAH-UHFFFAOYSA-N 441.455 3.556 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)cc1 873202 ZTEJLAGQZKZKOI-UHFFFAOYSA-N 440.525 3.881 0 50 IHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 1061027 WQHMGNXFLSKBIL-UHFFFAOYSA-N 437.448 3.902 0 50 IHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)no1 1114459 KTSIJYGYFLFAOE-CYBMUJFWSA-N 435.889 3.843 0 50 IHAA O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(F)cc1Cl 6456756 MIEUQNGVOBGPBL-UHFFFAOYSA-N 435.649 3.606 0 50 IHAA CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2 8400417 LJJJCHNXOVLZNF-UHFFFAOYSA-N 426.494 3.709 0 50 IHAA COc1ccc(NC2=NC(=O)C[C@H](C(=O)Nc3ccc(Br)cc3)S2)cc1 9058573 WCLXRYKKAYWDDW-OAHLLOKOSA-N 434.315 3.896 0 50 IHAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1cccc(N(C)C)c1 11667392 YZIKGQQTCFMYRA-OAQYLSRUSA-N 440.607 3.808 0 50 IHAA Cc1cc(C)n(-c2ccc(C(=O)NC[C@H]3Cc4cc(-c5cnccn5)ccc4O3)cc2)n1 11978347 QOMNQYBBKFNVGI-JOCHJYFZSA-N 425.492 3.680 0 50 IHAA CO[C@H]1CCCN(C(=O)c2cc(NC(=O)C3CCC3)c3c(c2)nc(-c2ccncc2)n3C)C1 12150012 RFNKQTOVVJZPLP-IBGZPJMESA-N 447.539 3.625 0 50 IHAA Cn1c(CCNC(=O)C2(c3ccc(Cl)cc3)CCC2)nnc1SC[C@@H]1CCCO1 12217495 WMQQDHUMFRNYMK-KRWDZBQOSA-N 434.993 3.520 0 50 IHAA O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(COc2c(F)cccc2F)on1 12386195 NUXSAJCRPOOGSU-UHFFFAOYSA-N 427.407 3.589 0 50 IHAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCC(C(=O)N2CCOCC2)CC1 12713570 JMTZYRVNROHQSV-UHFFFAOYSA-N 425.529 3.587 0 50 IHAA O=C1CC[C@@](CCC(=O)N2CCCC[C@H]2c2cccnc2)(Cc2ccc3c(c2)OCO3)N1 15068794 QZLZUWQNVPPIPT-NBGIEHNGSA-N 435.524 3.536 0 50 IHAA Cn1c(SCC(=O)NC2CC2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 16192567 ADPLQEKGYQOOKE-UHFFFAOYSA-N 441.944 3.759 0 50 IHAA O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2F)CC1 16447569 BLJVAROFGVAVRJ-UHFFFAOYSA-N 439.512 3.589 0 50 IHAA Cc1ccc(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)c(Cl)c1 67601772 JOPMBZLLGBXZJM-UHFFFAOYSA-N 439.951 3.903 0 50 IHAA O=C(Oc1ccc(Br)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 100770725 RYXUEXOADKCODB-ACXAXXDSSA-N 444.325 3.720 0 50 IHAA Fc1ccc(OCc2nc(-c3nnn4c3CO[C@H](c3ccccc3Cl)C4)no2)cc1 169769170 PGPRRPUYAKPESX-KRWDZBQOSA-N 427.823 3.971 0 50 IHAA Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(O)c(C(=O)O)c3)s2)cc1 225422072 JORHBEXGXDDULQ-DHDCSXOGSA-N 429.885 3.917 0 50 IHAA CCOc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1 245297656 WBBRMPQIPUIEHF-YASKCIBGSA-N 448.556 3.809 0 50 IHAA COc1ccc(-c2nn3ccn(Cc4nc(-c5ccccc5)oc4C)c(=O)c3c2CO)cc1 263615525 CUTLVXPZFSHEKO-UHFFFAOYSA-N 442.475 3.676 0 50 IHAA COc1ccc(NC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)c(OC)c1 263616184 HMZPKBKOGJKNFY-UHFFFAOYSA-N 432.476 3.877 0 50 IHAA COc1cc(/C=C/c2nc(N(C)C)ncc2Br)c(Br)cc1O 328598307 LBXGYRSOPSIQAX-SNAWJCMRSA-N 429.112 3.952 0 50 IHAA O=C(CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 409415200 WPFNGTUYTLJJSF-NHCUHLMSSA-N 430.508 3.562 0 50 IHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCN(C)C(=O)[C@H]3C)c12 494761661 DIGRMGDZKYGFDL-GFCCVEGCSA-N 432.402 3.520 0 50 IHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2nc(-c3ccccc3)co2)C1=O 752972931 ALZMJEYIAJNGPH-RUZDIDTESA-N 440.459 3.901 0 50 IHAA CCn1nc(C)c([C@H](C)NC(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)c1C 823593396 MREXRVKLZWUOAM-INIZCTEOSA-N 425.554 3.985 0 50 IHAA O[C@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)COc1ccc(C(F)(F)F)cc1 920057728 XDAHBXVVALONQQ-QGZVFWFLSA-N 440.425 3.984 0 50 IHAA Cc1cc(C(=O)N2CCC([C@H]3OCCC[C@@H]3N)CC2)nn1-c1ccc(Cl)cc1Cl 1775988797 JFDXTKFYRVNXTJ-FXAWDEMLSA-N 437.371 3.846 0 50 IHAA COC(=O)C[C@@H]1CC[C@@H]2CN(C(=O)c3nc(C(F)(F)F)n4c3CCCC4)CC[C@@H]2C1 1875330022 JWMXWXTYEXXOHA-RBSFLKMASA-N 427.467 3.680 0 50 IHAA CN1CCN(C(=O)C2(NC(=O)c3cc4ccc(-c5ccccc5)cc4[nH]3)CCCC2)CC1 2325726470 CPBIVQHASFTUOI-UHFFFAOYSA-N 430.552 3.652 0 50 IHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCSCC4)cc3N2)cc1 866425 MYSSZSBGYFKEBC-HOCLYGCPSA-N 426.464 3.741 0 50 IHAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1 6268999 KYPMJLPHIJGLIC-INIZCTEOSA-N 437.521 3.801 0 50 IHAA CN(Cc1ccco1)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 12133119 ZHVSSSOKOPJDNX-UHFFFAOYSA-N 443.463 3.801 0 50 IHAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1=O 12243553 ZWPKXPYLJJEFJI-HSZRJFAPSA-N 446.551 3.729 0 50 IHAA CC(C)COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCC(=O)O)cc1 12382352 HTRIXYKFHNYLAB-MOSHPQCFSA-N 444.915 3.737 0 50 IHAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)CCc2cccs2)C1 14999434 GWQVFRYKFHPOEI-TZIWHRDSSA-N 426.582 3.772 0 50 IHAA O=C(NC1CCCCCCC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCC2)c1=O 15000963 OBTAXRWYVXNKFK-FQEVSTJZSA-N 443.588 3.542 0 50 IHAA Cc1nn(C)c(C)c1CN[C@H]1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1 15005026 KVNQEAJJDJVZBD-SFHVURJKSA-N 433.581 3.504 0 50 IHAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)CN2C(=O)CSC2=O)C1 15076190 VAQMRNNQRCRKJV-KRWDZBQOSA-N 438.505 3.596 0 50 IHAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 16426813 KEBJSSFRCQBYPF-UHFFFAOYSA-N 449.576 3.754 0 50 IHAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 16488184 NHJOJSWSDXIVDU-UHFFFAOYSA-N 448.588 3.927 0 50 IHAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CCC3)c1 19644659 PPPQPAVWLQXOFR-GFCCVEGCSA-N 446.525 3.946 0 50 IHAA CCn1ncc(CN(CCc2ccccc2)S(=O)(=O)c2cnn(C(F)F)c2C)c1C 20602085 JFSMAIJVEXTHKS-UHFFFAOYSA-N 437.516 3.545 0 50 IHAA Cc1c[nH]c(=O)n1-c1ccc(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)cc1 109518800 ZYPCWKFRDGZYID-UHFFFAOYSA-N 437.503 3.802 0 50 IHAA CC(C)(C)OC(=O)NC[C@H](NC(=O)[C@H]1C[C@@H]1c1ccc2c(c1)OCCO2)C1CCCC1 170614916 FRCKNUJHOKRELR-QYZOEREBSA-N 430.545 3.761 0 50 IHAA Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(C2CCCCC2)C1=O)[C@H]1CCCCN31 208133228 HNRZMLRLNGETIV-QFQXNSOFSA-N 446.551 3.856 0 50 IHAA CC(=O)Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@H]12 252695336 YKXHUDXDHCUGIF-QDTFEQMNSA-N 428.481 3.582 0 50 IHAA biogenic O=C(N1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1)C12CCCN1CCC2 1775960536 QJDMTOLEAMDLDP-LJQANCHMSA-N 438.425 3.537 0 50 IHAA CN1CCC(CNC(=O)C[C@@H]2CCCN(c3nc4ncccc4o3)C2)(c2ccccc2)CC1 1857706653 YEVPAYXBUZCWKN-FQEVSTJZSA-N 447.583 3.609 0 50 IHAA Cc1cncc(C(=O)N2CC([C@H]3CCCCN(C(=O)c4cnc5[nH]cc(C)c5c4)C3)C2)c1 1875360635 KARQQCFWPAGBDV-SFHVURJKSA-N 431.540 3.589 0 50 IHAA CNC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)c1c2c(nn1-c1ccccc1)CCCC2 2325898383 AAMNXXIYNBLHGR-XXBNENTESA-N 434.584 3.908 0 50 IHAA CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)[C@H](C(=O)OC)CC3)cc1 947442 HUJKODRLNVCGRG-CUXKMMBLSA-N 429.494 3.788 0 50 IHAA COC(=O)c1cc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc(C(=O)OC)c1 1129131 PEPUVRCNEOPAJP-UHFFFAOYSA-N 432.432 3.764 0 50 IHAA Cc1nc(CNC(=O)[C@H]2CC(=O)c3sc(NC(=O)c4ccccc4C)nc3C2)cs1 12050930 LOGHZSZOVQLNPG-CYBMUJFWSA-N 440.550 3.530 0 50 IHAA Cc1cc(C)cc(OCC(=O)N[C@H]2CCCC[C@@H]2NC(=O)COc2cc(C)cc(C)c2)c1 12289629 DDCYIMUBXHIZFE-ZEQRLZLVSA-N 438.568 3.922 0 50 IHAA Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@H]2Sc2n[nH]c(N)n2)cc1 13153444 HOYFLSGPNXEBOT-RBUKOAKNSA-N 437.550 3.715 0 50 IHAA CCC1(CC)C[C@@H]1C(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1 14542354 HFZXUAVRSXNENS-FCHUYYIVSA-N 427.589 3.797 0 50 IHAA Cc1cc(CNC(=O)c2cc(NCC(C)C)cc(S(=O)(=O)Nc3ccccc3)c2)[nH]n1 14747158 YFLMQGUGXKJVJV-UHFFFAOYSA-N 441.557 3.517 0 50 IHAA O=C(c1cccs1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 14994377 ZFVSXRFXLGWUBW-YKNILIKBSA-N 449.620 3.848 0 50 IHAA O=C(CC1CCCC1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 23129799 QTGPNJOZFCIPQU-UHFFFAOYSA-N 437.584 3.902 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](N2CCN(C(C)C)CC2)C4)cc1 23361590 FQVABTVPOLKFGQ-FQEVSTJZSA-N 436.625 3.698 0 50 IHAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)ccc2N2CCOCC2)cc1 100630507 LXLMNQYOCCULEM-SFTDATJTSA-N 445.519 3.540 0 50 IHAA CC(C)(C)OC(=O)N1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1 149331254 SOWFLOZLSQWFTE-UHFFFAOYSA-N 438.480 3.599 0 50 IHAA in-vitro CC(C)C[C@@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O)c1nc2ccccc2n1C 252572411 ZFXYKRPAKCFLKF-WOJBJXKFSA-N 447.539 3.957 0 50 IHAA COc1ccc([C@@H]2Cn3nnc(C(=O)Nc4ccc(Br)c(C)c4)c3CO2)cc1 263619574 ZIDGYTYFZQFOFT-SFHVURJKSA-N 443.301 3.881 0 50 IHAA Cc1ccc2c(c1)CC[C@H](C(=O)N1CCC[C@H](c3n[nH]cc3NC(=O)C3CCCC3)C1)O2 476653253 CRKLNECNHDNXAB-SIKLNZKXSA-N 436.556 3.947 0 50 IHAA Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)CC1 952990349 XSDPTHGAPYWNOT-UHFFFAOYSA-N 435.568 3.959 0 50 IHAA O=C1CCc2cc([C@H](O)CCC(=O)N3CCC[C@H](Cn4cnc5ccccc54)C3)ccc2N1 1875264297 RKGIJRBGRNYDKG-MHECFPHRSA-N 446.551 3.673 0 50 IHAA C=CC(=O)N(C)c1ccc(C(=O)N[C@H]2Cc3ccccc3N(C(=O)OC(C)(C)C)C2)cc1 1875373732 MZNZYNSOCBQAMM-IBGZPJMESA-N 435.524 3.932 0 50 IHAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 2325819624 LFJIAPXLLWGEDV-IEBWSBKVSA-N 442.581 3.707 0 50 IHAA C[C@@]12CC3CC(C(=O)N4CCC[S@](=O)(=NC(=O)[C@@H]5CC=CCO5)CC4)(C1)C[C@](C)(C3)C2 2332239140 XZUJNEZMBFZOAJ-MTSFSVGBSA-N 448.629 3.555 0 50 IHAA Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(Br)c1 1076965 NANIRSWEMUQQJL-UHFFFAOYSA-N 433.331 3.887 0 50 IHAA Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 2830511 HKOOKMBWEXGDRH-AEUZFIIDSA-N 428.488 3.578 0 50 IHAA CCc1c(-c2ccccc2)n(-c2cc(C)cc(C)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 9292439 GCAJKMJYPRLGOJ-UHFFFAOYSA-N 427.508 3.522 0 50 IHAA CCN1C(=O)C[C@](CC(=O)N(C)Cc2cc(-c3ccccc3)on2)(c2ccccc2C)C1=O 12164727 TWTKUKVDTCAUGX-AREMUKBSSA-N 445.519 3.715 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cccc(C)c2)cc1 12285411 LSZBGXDVWHEHDR-UHFFFAOYSA-N 438.505 3.836 0 50 IHAA CCN(Cc1ccccc1OCCO)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 12716545 GPASWASNZDZEQE-HSZRJFAPSA-N 426.601 3.843 0 50 IHAA CN(CCc1ccccn1)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1 14975562 VBUISPOPLYAYIK-UHFFFAOYSA-N 430.537 3.978 0 50 IHAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)CN2CCCCC2=O)C1 15080370 JEZHZZFJTQESRM-FQEVSTJZSA-N 437.515 3.682 0 50 IHAA CCc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3c(F)cccc3F)n2)cc1NC(C)=O 16649250 MOCATZGXUBOVST-CYBMUJFWSA-N 440.450 3.909 0 50 IHAA O=C(Nc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169775286 NSGSYACJRXQVGZ-JOCHJYFZSA-N 448.498 3.785 0 50 IHAA CCOC(=O)c1nc(NC(=O)c2ccc(Cl)cc2)sc1I 170603855 VODWCMMEAWEPAT-UHFFFAOYSA-N 436.658 3.830 0 50 IHAA COCCOCCOc1ccc(CN2CCN([C@@H](C)c3ccc(F)cc3F)CC2)cc1 225573589 FPIHWRCOTRHVOT-IBGZPJMESA-N 434.527 3.885 0 50 IHAA COC[C@@]1(CNC(=O)c2ccccc2-c2ccccc2C(=O)OC)OCCc2ccccc21 464629937 RFGMXFZWHAWBHF-HHHXNRCGSA-N 445.515 3.985 0 50 IHAA O=C(Nc1cnc2c(F)cccc2c1)C(=O)N[C@H](CCO)c1cccc(C(F)(F)F)c1 1875300078 KKMCFLPEUZNRBU-QGZVFWFLSA-N 435.377 3.571 0 50 IHAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccn(-c2ccc(F)cn2)n1 2325842039 MYLMFVRTKDRKKR-UHFFFAOYSA-N 425.283 3.587 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2)ccc1Br 1230651 XRTUJYGLKUPLJK-UHFFFAOYSA-N 429.311 3.871 0 50 IHAA Cc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1C 3462945 QUPLTLVLYNYTQZ-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA O=C1N[C@@H](CC(=O)N(Cc2cccc(OCCN3CCCCC3)c2)C2CC2)c2ccccc21 11977676 CBNKLNLOPILWNP-VWLOTQADSA-N 447.579 3.917 0 50 IHAA O=C(NC1CCCC1)c1ccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)cc1 12098100 GXCBYDYPDKNOFI-UHFFFAOYSA-N 444.583 3.698 0 50 IHAA Cn1c(CCNC(=O)C2(c3ccc(Cl)cc3)CCC2)nnc1SCc1ccccn1 12248129 IMOOTHDTVXSMCR-UHFFFAOYSA-N 441.988 3.936 0 50 IHAA CCOCc1cc(CN2CCC(CCC(=O)NCc3cccnc3)CC2)ccc1OC 12320777 LTIYTDIDJRUEOT-UHFFFAOYSA-N 425.573 3.935 0 50 IHAA COCC1CCN(Cc2ccc(OC)c(OC[C@H](O)CN3CCCCCCC3)c2)CC1 12429482 PANQYLMODJGFKU-HSZRJFAPSA-N 434.621 3.559 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1I 13896619 RJFRPAULKNKJRW-UHFFFAOYSA-N 435.308 3.823 0 50 IHAA Cc1ccc(SC2CCN(C(=O)C[C@@H]3C(=O)NCCN3Cc3cccs3)CC2)cc1 14962447 VZYLQLRNPXFALJ-OAQYLSRUSA-N 443.638 3.530 0 50 IHAA COc1cc(Cl)ccc1OCc1cc(C(=O)N[C@H](Cn2ccnc2)C(C)(C)C)no1 15075858 BXIMZRMSYMJDHF-LJQANCHMSA-N 432.908 3.957 0 50 IHAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)c2n[nH]c(=O)c3ccccc23)cc1 20868166 RYIBVLALZRYABV-HXUWFJFHSA-N 427.508 3.861 0 50 IHAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N1CCCC[C@H]1CCn1cccn1 77387128 ZNALYRXMAILWMH-IBGZPJMESA-N 432.528 3.742 0 50 IHAA Cc1oc(-c2cccs2)nc1CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O 170592142 BKDOSGGSJQXHBD-QGZVFWFLSA-N 427.457 3.687 0 50 IHAA O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1ccc(-c2cncnc2)cc1F 481374088 PNIDPAXADZGKFB-QFIPXVFZSA-N 440.906 3.739 0 50 IHAA Cn1nc(C(=O)N=[S@@]2(=O)CCCN(C(=O)C[C@H]3CCCCC3(C)C)CC2)cc1C1CC1 2332238316 KTCUBKYBUPZKTM-WTPASJBYSA-N 448.633 3.745 0 50 IHAA O=C1N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 1244625 SILXTCBIXUXNEX-HOTGVXAUSA-N 441.734 3.715 0 50 IHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 2163636 XSJLNDKPGLAINH-UHFFFAOYSA-N 426.563 3.790 0 50 IHAA C[C@@H]1CCc2c(sc3ncnc(SCC(=O)NCc4ccc5c(c4)OCO5)c23)C1 2862198 FIKSALYFDSJOMW-GFCCVEGCSA-N 427.551 3.953 0 50 IHAA COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 2883858 JUYITCSZRPUCJB-UHFFFAOYSA-N 442.512 3.654 0 50 IHAA Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)Cc1ccc(F)cc1 11882376 FAWBHMSAPCBSLZ-OAQYLSRUSA-N 437.471 3.766 0 50 IHAA CC1=C(CCN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)C(C)(C)CCC1 14879958 MLFBBDASCIWBQS-UHFFFAOYSA-N 435.616 3.912 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1 15066458 PHHNHTVYNNNZAQ-XMMPIXPASA-N 443.565 3.774 0 50 IHAA COc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1F 169754694 KZFPEVRVFPFYAI-INIZCTEOSA-N 427.432 3.879 0 50 IHAA CS(=O)(=O)N[C@@H]1CCN(C(=O)c2ccccc2Oc2ccc(Cl)cc2Cl)C1 170629618 WIHXUZFWRDMXBZ-CYBMUJFWSA-N 429.325 3.549 0 50 IHAA O=C1N[C@H](c2cccc(Br)c2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 195531420 QFHWXDRJPSSTMX-VBQJREDUSA-N 443.219 3.553 0 50 IHAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 238997318 AERZNFQRFULWTE-WCXIOVBPSA-N 438.311 3.672 0 50 IHAA O=C(N[C@@H](CNC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccc2c(c1)OCCO2)C1[C@@H]2CCCC[C@@H]12 241776823 RSZXPNULHWQLHF-CYHRPERRSA-N 438.568 3.604 0 50 IHAA CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12 245246792 OBUYDIXKFNSQRN-QLDGJZPUSA-N 444.318 3.574 0 50 IHAA Cc1ccc(-n2nc(C)c(CC(=O)N3CCC[C@H]([C@@H]4C[C@H](N)CCO4)C3)c2C)cc1Cl 1775988735 DOVJINVLILQGGO-YYDVJCTNSA-N 445.007 3.738 0 50 IHAA O=C(CCc1ccncc1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857701167 FHOFOLIQIFGFBE-QHCPKHFHSA-N 435.568 3.639 0 50 IHAA CCc1cc(O)nc(-c2cccc(NC(=O)Nc3cccc(Cn4cccnc4=O)c3)c2)n1 2325704565 DZHOGRSSLCYHQZ-UHFFFAOYSA-N 442.479 3.661 0 50 IHAA Cc1csc(C[C@H]2CCCN(C(=O)C(=O)N3CCC[C@H]3c3cc(F)ccc3F)C2)n1 2325818514 GSODUYYYJIWKIQ-BEFAXECRSA-N 433.524 3.875 0 50 IHAA CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](C)c3ccc4nc(C5CC5)[nH]c4c3)cc2C[C@H]1C 2325862245 NVPCTKKTEPOZEN-KGLIPLIRSA-N 438.553 3.777 0 50 IHAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc(OC)c1OC 1191882 ULOXEONHUKPZND-SFHVURJKSA-N 447.944 3.797 0 50 IHAA COc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)cc1 1212525 MWPALAGUKZXTMS-QGZVFWFLSA-N 443.219 3.959 0 50 IHAA COC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)sc2c1[C@H](C(=O)OC)CC2 1778251 QZMVCWOAJDDBIM-OAHLLOKOSA-N 447.509 3.544 0 50 IHAA COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)cc1 2991578 XLIAFOWFSWGCMP-UHFFFAOYSA-N 436.599 3.538 0 50 IHAA O=C(NCc1ccccc1)c1ccc(N2C(=O)CS[C@]23C(=O)Nc2ccccc23)cc1 4126881 NZBFYGTXTLNKMW-XMMPIXPASA-N 429.501 3.502 0 50 IHAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c(OC)c1 9226219 BYFLPWJDAHJMHF-UHFFFAOYSA-N 427.530 3.744 0 50 IHAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc[n+]([O-])c2)CC1 12279768 OZDGTPMQKPEYSJ-HSZRJFAPSA-N 449.576 3.617 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)Cn2nc(C)cc2C)C1 12430213 BAJLNNAIZCWNEP-KRWDZBQOSA-N 432.952 3.819 0 50 IHAA Cc1ccsc1CN1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2ccccc2)C1 14732577 IYJHSFFSELNJJU-QFIPXVFZSA-N 428.598 3.713 0 50 IHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cn(C)c5ccccc45)CC3)C2=O)cc1 14741934 SZAJBDIRWWXGQI-UHFFFAOYSA-N 446.551 3.616 0 50 IHAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cccc(OC)c1OC)C2 14754843 BWRVWERLCQQRFY-LJQANCHMSA-N 440.588 3.584 0 50 IHAA CCN(CC)CCN(C)C(=O)c1cc(-c2cc3ccccc3s2)cc(-n2cnnn2)c1 14962210 LHDFYMKOYHRYSB-UHFFFAOYSA-N 434.569 3.958 0 50 IHAA COCc1nn2c(nnc3c(=O)n(Cc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40396094 OOMDAIHYJBPAOA-UHFFFAOYSA-N 431.883 3.954 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc(C)n2)n1 65362646 AZFYKISAFMAHSI-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA CCOc1ccc(C(=O)NCCn2ccn3nc(-c4cc(C)ccc4C)cc3c2=O)cc1 169775785 LLONSSNRPJYZMY-UHFFFAOYSA-N 430.508 3.609 0 50 IHAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@]4(O)[C@H]5C[C@H](O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5C[C@@H]4[C@H]3CN2C1 242575055 NQGYOUYEGZOZBN-WPMCEVKCSA-N 431.661 3.678 0 50 IHAA biogenic O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@]1(N[C@H]2c2ccccc2)C(=O)Nc2ccccc21 247846238 DKWSYHLLRYQTAA-PDFGSZSQSA-N 443.890 3.638 0 50 IHAA CC(C)c1c(NC(=O)N2CCN(c3cnccn3)CC2)cnn1-c1ccccc1Cl 485178498 GOOHKMTVRZXHCK-UHFFFAOYSA-N 425.924 3.793 0 50 IHAA COc1ccccc1[C@@H](NC(=O)NC[C@@H](O)c1ccc(C(F)(F)F)cc1)c1nccn1C 806350688 NKILXFGUNOGILR-IEBWSBKVSA-N 448.445 3.570 0 50 IHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)N[C@@H]1CCCc2c1[nH]c1ccc(F)cc21 1772492657 ACYAPTBUROUIIL-OEMYIYORSA-N 430.549 3.526 0 50 IHAA CS(=O)(=O)c1ccc([C@]2(NC(=O)Nc3nc4c(s3)CCCCCC4)CCOC2)cc1 2325827949 VCIZTTOQBAGPPD-NRFANRHFSA-N 449.598 3.643 0 50 IHAA CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc(Br)ccc1O 1062270 RUTHXKPXYSSRSO-UHFFFAOYSA-N 439.379 3.974 0 50 IHAA COc1cc(NC(=S)NC(=O)COc2ccccc2)ccc1NC(=O)c1cccs1 1065961 CHVHHMHAZGDFKC-UHFFFAOYSA-N 441.534 3.901 0 50 IHAA Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 1171292 VIXUTLLFLHGTCJ-UHFFFAOYSA-N 429.520 3.975 0 50 IHAA CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 9422342 VHPPODIXJOXBEV-UHFFFAOYSA-N 426.698 3.616 0 50 IHAA COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc1OC 11998178 RSTAPYNYWKPTJG-QGZVFWFLSA-N 425.872 3.548 0 50 IHAA CCN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1 12245202 XYBCAOQSBDAUJE-IBGZPJMESA-N 431.536 3.710 0 50 IHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C3(C)CC3)CC2)[C@H]1OCc1cccnc1 12246999 CDYQEVSYSPYAFK-RPWUZVMVSA-N 447.579 3.908 0 50 IHAA CCOc1ccccc1NC(=O)CCCn1nc(C)c(I)c1C 12412498 NPGKVDCPUWMQNV-UHFFFAOYSA-N 427.286 3.922 0 50 IHAA CN(C)S(=O)(=O)NC[C@@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 12702455 PTROKXMYIZYEIQ-SFHVURJKSA-N 437.993 3.740 0 50 IHAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCCC3CCCC3)cc2Cl)CC1 12750393 SFJQXBGRANIENP-UHFFFAOYSA-N 443.009 3.843 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(Cc2cnc(N3CCOCC3)s2)C1 20599840 SBBISBLIJOOZHU-XMMPIXPASA-N 443.613 3.676 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1cccc(Cl)c1 32561887 ADRHTRAKMBMTOO-OALUTQOASA-N 425.882 3.838 0 50 IHAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc2N2CCOCC2)cc1 100630500 IELBPIQZIPCVHE-OYRHEFFESA-N 447.535 3.764 0 50 IHAA COc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1OC 169754028 OPWGLFOZTAUDMB-INIZCTEOSA-N 426.904 3.756 0 50 IHAA O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@@H](C(F)(F)F)C1 195545999 CODOVNOUHLWOIS-DENIHFKCSA-N 431.458 3.908 0 50 IHAA COc1ccc(N2C[C@@H](C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)CC2=O)c(OC)c1 257199389 FHSXSNPSRYDCDL-MGPUTAFESA-N 433.508 3.732 0 50 IHAA COc1cccc(-c2cc3c(=O)n(C[C@H](O)c4ccc(Br)cc4)ccn3n2)c1 263615786 FFGVTORPIFBPRU-FQEVSTJZSA-N 440.297 3.668 0 50 IHAA O=C(c1ccc2c(c1)CCC2)N1CCn2c(Cc3cccc(Br)c3)nnc2C1 328594557 UEOCQQWHFVZHHB-UHFFFAOYSA-N 437.341 3.776 0 50 IHAA Cc1cc(-c2noc([C@@H](C)NC(=O)N[C@H](C)c3nnc4n3CCCCC4)n2)ccc1F 472209494 UTDPXOUYGQHNQN-ZIAGYGMSSA-N 427.484 3.623 0 50 IHAA O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc2[nH]c3c(c2c1)CCCC3 827968282 MNRXDOGIVBXIEO-UHFFFAOYSA-N 433.508 3.537 0 50 IHAA Cc1nc(CN2CC3(CCN(C(=O)c4ccccc4Cl)CC3)OCCC2=O)sc1C 1704335703 QXIWFECKGNPLMM-UHFFFAOYSA-N 447.988 3.837 0 50 IHAA CC(C)(C)c1nnc2sc(SCC(=O)c3ccc(Br)cc3)nn2c1=O 622866 VSMSIBVQVZFCKQ-UHFFFAOYSA-N 439.360 3.581 0 50 IHAA COc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1 694521 QLWPZZSDNGQLHY-UHFFFAOYSA-N 425.492 3.663 0 50 IHAA COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(OC)c1 1011467 ORKPWFBDNWEFJZ-ZDLGFXPLSA-N 446.456 3.527 0 50 IHAA O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 1467790 BOROGNYBUZNKBE-INIZCTEOSA-N 443.750 3.894 0 50 IHAA COc1ccc(C2(C(=O)NCCN3Cc4ccc(OC)cc4O[C@@H](C)C3)CCCC2)cc1 12038939 YTXWGICYWJKIKO-IBGZPJMESA-N 438.568 3.915 0 50 IHAA COc1cccc(CN(C)Cc2ccc(OC)c(OC[C@H](O)CN3CCCCC3)c2)c1 12430368 BIUJLWDMKAQXQP-JOCHJYFZSA-N 428.573 3.561 0 50 IHAA CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 13896699 CADDZUXAWRZZRU-UHFFFAOYSA-N 442.581 3.830 0 50 IHAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccc(O)c1)CC2 14746816 WYBDVTWNGQTLED-UHFFFAOYSA-N 447.579 3.814 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCN(C)C3 20267458 YPWGSHNYWIQSOA-UHFFFAOYSA-N 428.583 3.505 0 50 IHAA OCC[C@@H]1CN(Cc2ccc(CN3CCCCC3)s2)CCN1CCc1ccccc1 20920959 VNIUHFTZAXUMOW-HSZRJFAPSA-N 427.658 3.845 0 50 IHAA CCNc1cc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)nc(C)n1 67603638 TWNMIWLRSJJYQV-UHFFFAOYSA-N 440.935 3.796 0 50 IHAA COc1ccccc1N(CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1cccs1 241965664 UUURIPZPYCUJEO-XLAORIBOSA-N 448.610 3.893 0 50 IHAA O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(CC(F)(F)F)cc2)CC1 481061725 PTIWEJBLALAVHZ-UHFFFAOYSA-N 444.450 3.970 0 50 IHAA O=C(N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1)c1ccc(-c2noc(C(F)F)n2)cc1 499867197 ZQZRVNQWCWAWCK-KURKYZTESA-N 438.434 3.561 0 50 IHAA Cc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)OCCO3)c(-c2n[nH]c(C3CC3)n2)c1 1875252936 CNZAZUAPRCBFCQ-UHFFFAOYSA-N 446.916 3.883 0 50 IHAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)N3C[C@H]4CC[C@H]3C4)C2)cc1OC1CCCC1 2325828189 AGFPIXIWJOOROJ-SXLOBPIMSA-N 426.557 3.880 0 50 IHAA Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2ccc(Cl)cc2)n(C)c1=O 693368 ONKQPFCSYYDIFA-UHFFFAOYSA-N 431.279 3.581 0 50 IHAA Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c2c1C 952944 YCIYCLAEPCEKOT-UHFFFAOYSA-N 438.578 3.972 0 50 IHAA COc1ccccc1N(C[C@H](O)COc1ccc(C)cc1)S(=O)(=O)c1ccccc1 1111277 NBEQLLCQSXMZBR-IBGZPJMESA-N 427.522 3.639 0 50 IHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 1145282 ZPNRAHWYENPKTB-UHFFFAOYSA-N 437.732 3.915 0 50 IHAA CCOC(=O)c1c(NC(=S)Nc2cnn(CC)c2C(N)=O)sc2c1CCCCCC2 2857136 HWSPTOYRASZLFS-UHFFFAOYSA-N 449.602 3.708 0 50 IHAA CCOc1ccc(Nc2nc(N)nc(CN3CCN(c4cccc(Cl)c4)CC3)n2)cc1 9016150 YDPBHHKDFJICRG-UHFFFAOYSA-N 439.951 3.572 0 50 IHAA O=C(NCc1ccc(F)cc1)c1ccccc1OC1CCN(C(=O)c2cccnc2)CC1 11716331 IMPBWWVDIXWPIT-UHFFFAOYSA-N 433.483 3.834 0 50 IHAA CO[C@@H](C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccc(C)s2)C1)c1ccccc1 11791154 WRFWMTABNJQNKV-HSZRJFAPSA-N 449.576 3.962 0 50 IHAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(C/C=C/c1ccccc1)CC2 12148916 CNBZQMNEUZLLCA-VMLCMGRWSA-N 433.556 3.960 0 50 IHAA Cc1cnc(-n2ncc(C(=O)N(C)C[C@@H](O)c3ccccc3)c2C)nc1-c1cccs1 14967575 KTLADKIZXGLGRP-LJQANCHMSA-N 433.537 3.813 0 50 IHAA Cc1nonc1CN(C)[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 14988998 RRYZNFXVBHTZIG-SFHVURJKSA-N 449.580 3.772 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cnn(C)c2C)C4)cc1 20599038 XVZZDGHIQLUDJR-LJQANCHMSA-N 433.581 3.504 0 50 IHAA Cc1nc(N(C)C)cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 67621227 MNLWQQIJDCSAMQ-UHFFFAOYSA-N 442.873 3.877 0 50 IHAA COc1ccccc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)cc1 101683419 UTNNJKYCHLPCHX-BJLQDIEVSA-N 428.554 3.504 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3ncsc3c2)ccc1OC 170600801 MOZZPLTXIZDNDD-AWEZNQCLSA-N 447.582 3.826 0 50 IHAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCS(=O)(=O)C3)c2C(=O)OC(C)(C)C)C1 170607583 GCUPJYBUWHDRGZ-OLZOCXBDSA-N 427.588 3.592 0 50 IHAA O=C(Nc1cccc(C(=O)N2CCC(C(=O)O)CC2)c1)c1cccc(Br)c1 238042256 LTAXESOXLVTPGT-UHFFFAOYSA-N 431.286 3.638 0 50 IHAA Cc1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)c(Br)c1 439006182 GMNPNYNVFXYIPV-UHFFFAOYSA-N 439.360 3.969 0 50 IHAA COc1ccc2cccc(CC(=O)N[C@@H]3CCCN(Cc4ccc(F)cc4F)C3=O)c2c1 470243801 PPJADCBIYQBZHL-HSZRJFAPSA-N 438.474 3.977 0 50 IHAA Cc1nc2ccccc2n1CCC(=O)N1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1 55310549 KZKKXIJAPPAMKB-HSZRJFAPSA-N 431.584 3.548 0 50 IHAA COCC1(CNC(=O)c2cnc(-c3ccccc3)nc2)CCN(C(=O)OC(C)(C)C)CC1 253416751 PIGHZPUHCKWJCD-UHFFFAOYSA-N 440.544 3.537 0 50 IHAA COc1cc(CN2C(=O)CC[C@@H]3CN(Cc4ccc(C)o4)CC[C@@H]32)cc(OC)c1OC 11977334 QBJVYBAHMKPCID-QUCCMNQESA-N 428.529 3.627 0 50 IHAA Cc1ccccc1Cc1c(C(=O)N2C[C@H](C)O[C@H](C)C2)c(=O)cc(C)n1Cc1ccccn1 299761909 BNAFOLNXDPPMBC-OYRHEFFESA-N 445.563 3.749 0 50 IHAA CC(C)OC(=O)C[C@@H]1CCCN(C(=O)Cc2csc(NC(=O)Cc3cccs3)n2)C1 766158536 KLYWHRYSQROZOL-HNNXBMFYSA-N 449.598 3.509 0 50 IHAA CS(=O)(=O)N(CC(=O)N1CCCCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 5050931 CDELUVSDRAQPTL-UHFFFAOYSA-N 430.614 3.933 0 50 IHAA Nc1nnc(SCC(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)s1 11843167 WBNQXNBVQIPQJE-OAHLLOKOSA-N 438.578 3.586 0 50 IHAA COc1cccc(CCNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1 11873369 CGVJXRYRBBFFGH-UHFFFAOYSA-N 426.557 3.928 0 50 IHAA Cc1ccccc1N1CCN(C(=O)c2c(Cc3ccccc3F)n(C)c(C)cc2=O)CC1 12152921 DQVHQVFOCBGBGF-UHFFFAOYSA-N 433.527 3.694 0 50 IHAA Cc1nnsc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12440604 NDYXMCDDPQDPEQ-IBGZPJMESA-N 432.565 3.519 0 50 IHAA Cc1nc(CC(=O)N2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cs1 14967760 DIVGRGDVWWIRPJ-UHFFFAOYSA-N 442.520 3.837 0 50 IHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccccc1)CC2 14992347 ZVURMIMNMCSOSV-LNYGYFNRSA-N 429.568 3.660 0 50 IHAA COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1 146451979 HTNTZPBKKCORTP-UHFFFAOYSA-N 445.571 3.968 0 50 IHAA in-vitro O=C(Nc1cccc(C(=O)N2CCC[C@H]2Cc2cccnc2)c1)[C@H]1Cc2ccccc2O1 1875352853 RRRLUHADCGVJQW-LADGPHEKSA-N 427.504 3.871 0 50 IHAA O=C(NCc1ccc[n+]([O-])c1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302453 QZGDEBKEEHEXIA-JOCHJYFZSA-N 449.382 3.825 0 50 IHAA C[C@@H](CNC(=O)c1ccncc1)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1 12207222 NWSBPOMQJIXBCM-NRFANRHFSA-N 430.552 3.601 0 50 IHAA CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccc(F)c(Cl)c1 1061163 CIDWDAUMJRMTLZ-UHFFFAOYSA-N 439.723 3.868 0 50 IHAA CC(C)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 1134497 KHCXOAZMHGEQCY-UHFFFAOYSA-N 425.348 3.977 0 50 IHAA O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc(Br)cc1 1153205 IPPCJJQJGVOROO-ZDUSSCGKSA-N 436.689 3.882 0 50 IHAA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2Br)c(OC)c1 1162350 LLJJFFZENNXCIK-GOSISDBHSA-N 446.301 3.733 0 50 IHAA Cc1cc(Cl)ccc1OCC(=O)NC[C@@H](C)NC(=O)COc1ccc(Cl)cc1C 2132514 UPEZWASIMKESDR-OAHLLOKOSA-N 439.339 3.689 0 50 IHAA Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1 2751059 LNOFLAFCCOQEOQ-UHFFFAOYSA-N 437.344 3.695 0 50 IHAA Cc1ccc(S(=O)(=O)Oc2cccc(/C=c3/sc4nc5ccccc5n4c3=O)c2)cc1 9464759 RFXXHHHJIJRCEM-KGENOOAVSA-N 448.525 3.533 0 50 IHAA CSc1nnc(CNC(=O)Cc2c(C)nn(-c3ccccc3)c2C)n1-c1ccccc1C 11786015 SUGIDDNTOBQYLM-UHFFFAOYSA-N 446.580 3.959 0 50 IHAA CC[C@@]1(C2CCN(Cc3ccc(C)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12135824 CYGLICORLOKYFZ-SANMLTNESA-N 449.551 3.837 0 50 IHAA CCc1cc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)n(C)n1 12149574 DUDCQLULMKYOBP-MRXNPFEDSA-N 427.501 3.786 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)N4CCCC[C@H]4CO)c(C)c23)c1 12210910 UHDYMVULECXRHB-KRWDZBQOSA-N 440.569 3.650 0 50 IHAA Cc1cc(CNCc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)nn1C 12445198 RJPNYSWIWXJBIK-UHFFFAOYSA-N 448.958 3.518 0 50 IHAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(Br)c1 15016232 XULDUBFFUOOUDJ-SFHVURJKSA-N 431.286 3.829 0 50 IHAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1S2 20813317 CTRALNDVXGSNGG-UHFFFAOYSA-N 426.542 3.632 0 50 IHAA Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(-c2ccccc2)n1C 23243009 TWCSZWPHPHTDJV-UHFFFAOYSA-N 430.474 3.825 0 50 IHAA CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCc1nc(-c2cccc(F)c2)no1 225612647 TVNXOWAULKEXQH-GOSISDBHSA-N 430.867 3.600 0 50 IHAA CCN1CCN([C@H](C)CNC(=O)[C@@H]2CCCC[C@H]2c2nc3cc(Cl)ccc3[nH]2)CC1 252512105 MOKWBPUITPKYFX-BHIYHBOVSA-N 432.012 3.632 0 50 IHAA CCOC(OCC)c1nnc(SC[C@@H]2CCCN2C(=O)OCc2ccccc2)n1C 253424119 ASGXWDOZTBSHCL-KRWDZBQOSA-N 434.562 3.780 0 50 IHAA COC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1 257357906 QRYGICJJZANYBC-BZVDUPPKSA-N 434.681 3.997 0 50 IHAA C[C@@H]1Oc2ccc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)cc2NC1=O 410205350 QYULJBQHELHINY-RCDICMHDSA-N 443.459 3.601 0 50 IHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)C1=O 755523475 VAMRZKPXAPTGBD-RXFWQSSRSA-N 445.494 3.762 0 50 IHAA O=C(C1CCOCC1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952861979 HJZRPNUASXPOJZ-UHFFFAOYSA-N 448.563 3.729 0 50 IHAA O=C(N[C@@H]1CCOc2ccccc2C1)C1(S(=O)(=O)c2ccc(F)cc2)CCCCC1 1875361087 PGRBRQGOXMVNCM-LJQANCHMSA-N 431.529 3.812 0 50 IHAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(c2ncccn2)CC1 1073973 DFRQLOPPQWMLGS-UHFFFAOYSA-N 430.899 3.703 0 50 IHAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc(C)c1 8384217 AVKSKZLZMCNNSY-UHFFFAOYSA-N 448.479 3.877 0 50 IHAA CSc1ccc2cc(CN[C@H]3CCS(=O)(=O)C3)c(OCc3ccccc3F)nc2c1 11839464 UBXYZJWHOQKAOH-SFHVURJKSA-N 446.569 3.952 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)NC34CC5CC(CC(C5)C3)C4)CCC(=O)N2)cc1OC 11842050 NAHLZJNRUHZJPG-AAQGMKQJSA-N 440.584 3.760 0 50 IHAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(CC)s2)CC1 12300144 DQTGFPRWRVCAJW-INIZCTEOSA-N 429.604 3.604 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)c2cc(-c3cccn3C)n[nH]2)C1 12316644 VUNLTNCWUGZSPO-RUZDIDTESA-N 434.540 3.752 0 50 IHAA COc1ccc(CC(=O)N2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)cc1 12705093 OWWJPYVPGRMJNB-UHFFFAOYSA-N 446.551 3.918 0 50 IHAA COc1ncccc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12761548 UNNSDFCWIHNGGU-OAQYLSRUSA-N 441.547 3.763 0 50 IHAA O=C1CN(Cc2ccc(F)cc2F)C[C@H](OCc2cccnc2)CN1C1CCCCC1 14740806 MJWPMKIMSPPPEN-QFIPXVFZSA-N 429.511 3.922 0 50 IHAA Cc1ccc(CN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)o1 14743948 NPTQRKSXTLZBHS-UHFFFAOYSA-N 447.564 3.778 0 50 IHAA O=C(NCCCc1ccccc1)c1nn(Cc2ccncc2)c2c1CN(C1CCC1)CC2 14754604 XNXQOZKNIRALOZ-UHFFFAOYSA-N 429.568 3.600 0 50 IHAA CCOc1ccc(CN2CCC([C@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)cc1 14888358 JFLBPUBFPKGLLH-QHCPKHFHSA-N 427.570 3.870 0 50 IHAA Cc1c(O[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 26771617 QVTYWGMYZTWEPJ-HRAATJIYSA-N 449.503 3.560 0 50 IHAA biogenic CN(C)CC1(C(=O)NCCCN(Cc2cccnc2)C(=O)OC(C)(C)C)CCCCC1 170595775 YFHVZHPGSLCSQX-UHFFFAOYSA-N 432.609 3.837 0 50 IHAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239090925 HLKNOIIRDSUWSK-DIHZGPDVSA-N 441.483 3.672 0 50 IHAA O=C(Nc1ccc(-n2cccn2)nc1)[C@@H](c1ccc(Cl)cc1Cl)N1CCOCC1 463330750 XKLQROSDSQTMRA-LJQANCHMSA-N 432.311 3.586 0 50 IHAA O=C(c1cnc2[nH]cnc2c1)N(Cc1ccccc1)C[C@@H](O)c1cccc(OC(F)F)c1 771671516 YGQUQZUXFSMOJB-HXUWFJFHSA-N 438.434 3.935 0 50 IHAA Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1ccc(OCc2ccccc2)nc1 802907903 FYXZLNKGGOUZQG-XKZIYDEJSA-N 445.454 3.836 0 50 IHAA Cc1cc(N2CCN(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)nc(-c2ccccc2O)n1 1506397499 NUMORSDHAYATAB-QGZVFWFLSA-N 435.503 3.890 0 50 IHAA Cc1cc(C(=O)N2CCC([C@H]3OCCC[C@H]3N)CC2)nn1-c1ccc(Cl)cc1Cl 1775988800 JFDXTKFYRVNXTJ-YLJYHZDGSA-N 437.371 3.846 0 50 IHAA O=C(NCc1ccccc1-n1cc(-c2cccc(C(=O)O)n2)nn1)c1cccc(Cl)c1 1875327182 TUTJUFFVNXIQKU-UHFFFAOYSA-N 433.855 3.611 0 50 IHAA COc1ccc([C@@H](NC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)C(=O)O)cc1F 2325875839 CUVBHAMBAXBSFI-IFXJQAMLSA-N 443.500 3.603 0 50 IHAA COc1ccc(-c2csc(NC(=O)CCn3cnc4ccccc4c3=O)n2)cc1OC 669362 KEMHHUBDDKUADO-UHFFFAOYSA-N 436.493 3.566 0 50 IHAA COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 877131 HTZPJXMQTSZSKP-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA CC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1131681 IVZMMXOVGZTLSF-NSHDSACASA-N 437.370 3.871 0 50 IHAA CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1 1166847 FPENMLBUSLNFHA-CYBMUJFWSA-N 441.347 3.641 0 50 IHAA O=C(CN1C(=O)c2ccccc2C1=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 2868489 YAQDLASZTQFSSP-UHFFFAOYSA-N 449.846 3.899 0 50 IHAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc1OC 2880756 OJKXFIBOTYEMLL-UHFFFAOYSA-N 443.525 3.722 0 50 IHAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1 6292409 LKIVFNXKPJBDEH-MRXNPFEDSA-N 437.521 3.801 0 50 IHAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NCC1(c2ccccc2)CCOCC1 11770323 UDTQGZSNHZKVEK-UHFFFAOYSA-N 444.535 3.939 0 50 IHAA Cc1ccc([C@H](C)CCN2CCC([C@@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)o1 11815561 AWGZMYJXGUQGEO-VOIUYBSRSA-N 427.520 3.754 0 50 IHAA COc1cccc(CNC(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)c1OC 11966586 STTPSLMPRIZMGZ-QHCPKHFHSA-N 430.932 3.645 0 50 IHAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC 13152972 YEWYWWRBZDDFMO-NRFANRHFSA-N 437.521 3.707 0 50 IHAA c1ccc(-n2cc(CN3CCN(c4ccncc4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1 67723936 LGNAAVIOERPGGX-UHFFFAOYSA-N 439.519 3.985 0 50 IHAA COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3ccc(C(F)(F)F)c(Cl)c3)ccc12 71384654 RJLRVEJZZVFSRR-UHFFFAOYSA-N 436.777 3.801 0 50 IHAA C[C@H](Oc1cccc(Br)c1)C(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O 170592149 RCPOGZMYCQNPNM-BBATYDOGSA-N 449.276 3.649 0 50 IHAA COc1ccc(CN(C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)[C@H]2CCS(=O)(=O)C2)cc1 238923902 QEPWMNSOPZJPKQ-ZVZYQTTQSA-N 446.396 3.802 0 50 IHAA C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2F)c2cccnc2O1 475931614 TUPBSCFPJHLEEQ-ITIOGAGCSA-N 441.478 3.947 0 50 IHAA O=C(OCc1ccc(-c2ccsc2)cc1)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(F)cc1 768669014 JTTFYZKGDLYZFO-SFTDATJTSA-N 425.481 3.873 0 50 IHAA CN(C)Cc1ccc(C(N)=O)cc1NC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)n1 1875263614 HBGXTFUASQAFDN-UHFFFAOYSA-N 431.418 3.508 0 50 IHAA Cc1cnc(O)n1-c1ccc([C@@H](C)NC(=O)N=c2ccn([C@@H](C)c3ccccc3)[nH]2)cc1 2325739126 DTYGVZFFAVZVNS-MSOLQXFVSA-N 430.512 3.997 0 50 IHAA COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 655876 IZTBYZSDUIMTLV-MRXNPFEDSA-N 429.325 3.794 0 50 IHAA COc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2F)c1 1070990 MOVLUJMGIJUTJH-UHFFFAOYSA-N 430.242 3.566 0 50 IHAA Brc1ccc(-c2nnc3ccc(N4CCN(c5ccccc5)CC4)nn23)cc1 1170352 IYWTYRXXKYFSHF-UHFFFAOYSA-N 435.329 3.880 0 50 IHAA CCOC(=O)C1=C(CSc2ccc(F)cc2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 1422488 CERHCYKACCXTPT-IBGZPJMESA-N 430.457 3.518 0 50 IHAA O=C(c1ccccc1)N1CCN(c2ccccc2NC(=O)C(Cl)(Cl)Cl)CC1 2395972 MCGFBDJSJQAZHY-UHFFFAOYSA-N 426.731 3.958 0 50 IHAA O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1ccncc1 2488265 LZEQLCFQKAWLOE-UHFFFAOYSA-N 441.896 3.548 0 50 IHAA COc1ccc(C(=O)COC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1 4670424 SZBIMARYEXFDCY-DRQCUQGNSA-N 427.541 3.778 0 50 IHAA COCCN(Cc1cnc(N(C)C)s1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11879292 LNPXDUNWPGZTPK-IBGZPJMESA-N 428.646 3.537 0 50 IHAA CC(=O)Nc1ccc(NC(=O)[C@H](C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)cc1 12001109 UYQQIEKCDCYTAR-KRWDZBQOSA-N 443.507 3.962 0 50 IHAA COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2C[C@H]1CN2Cc1cccn1-c1nccs1 12078506 AGSHLOOZLWIYQV-YJBOKZPZSA-N 428.945 3.894 0 50 IHAA Cn1cc(CCN[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)cn1 12182703 HBYVNGQPUPADQS-HXUWFJFHSA-N 447.608 3.514 0 50 IHAA CCn1ccnc1CN(C)Cc1ccc(OC[C@@H](O)CN2CCCCCCC2)c(OC)c1 12314693 KPDHUBJPGWVDAG-QFIPXVFZSA-N 444.620 3.549 0 50 IHAA CC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1 12379999 JVFWQSLOLPMVLS-HYARGMPZSA-N 444.443 3.720 0 50 IHAA COc1cccc(N2CCN([C@@H]3CCC(=O)N(Cc4ccc(F)c(F)c4)CC3)CC2)c1 12573296 OCRPMKJZJUJUIB-LJQANCHMSA-N 429.511 3.677 0 50 IHAA CC(C)(C)OC(=O)NC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 14632638 KUNBFIUWYNXGCJ-OAHLLOKOSA-N 440.496 3.893 0 50 IHAA CC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NCc2ccc(C)cc2)C1 19641199 MHEFXENMIHPJHC-OAHLLOKOSA-N 444.553 3.541 0 50 IHAA COc1cc2c(cc1OC)CN([C@@H]1CCCN(Cc3cccn3-c3cccnc3)C1)CC2 20109576 AEUGCPRQRCWWGK-HSZRJFAPSA-N 432.568 3.912 0 50 IHAA COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1cccc(-c3ccccc3C)c1)CC2 20598962 OWHDTLWBFYGUGC-HXUWFJFHSA-N 447.583 3.526 0 50 IHAA CCCCOc1ccc(CN2CCN(CC(=O)Nc3ccc4nsnc4c3)CC2)cc1 22752212 WRYZJNRYRHQCCG-UHFFFAOYSA-N 439.585 3.627 0 50 IHAA Cc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)c(C)c1 23130295 XQSJAJZELPKLMF-QGZVFWFLSA-N 439.510 3.722 0 50 IHAA COc1ccccc1O[C@H](CO)[C@@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 238730472 ASSCYVPPKXZCNQ-RPWUZVMVSA-N 440.492 3.765 0 50 IHAA CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cc3cncn3Cc3ccccc3)CC2)C1 817209290 POKPABWJRPUYLJ-UHFFFAOYSA-N 438.572 3.724 0 50 IHAA CC(C)N1CC[C@H](C(=O)N2CC[C@H](C(F)(F)F)C3(CCC3)C2)[C@@H](c2cnn(C)c2)C1 1875391951 GGFPTZCGESSEAS-OTWHNJEPSA-N 426.527 3.815 0 50 IHAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1 676430 MBSMDLKJGIFUQK-UHFFFAOYSA-N 445.610 3.901 0 50 IHAA aggregator CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc12 800777 YXDOWHAOXOSSOW-UHFFFAOYSA-N 434.448 3.536 0 50 IHAA COc1cc([C@H]2CC(=O)c3cnc(NC(=O)c4ccccc4)nc3C2)cc(OC)c1OC 1148975 QNNMRNJQKZRRPT-OAHLLOKOSA-N 433.464 3.667 0 50 IHAA biogenic COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)cc(OC)c1OC 6577463 VJNHLBITQGJPFU-HNNXBMFYSA-N 445.512 3.843 0 50 IHAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)cc1 9304479 RZOAJUJFUMUUDD-UHFFFAOYSA-N 425.514 3.514 0 50 IHAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C)C1=O 11788074 XGWBIGBGJWSESP-CYFREDJKSA-N 440.927 3.729 0 50 IHAA CC[C@]1(C2CCN(C/C=C/c3ccco3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12039972 UBCOCOZEUUEKQU-FIYNHDKVSA-N 442.585 3.713 0 50 IHAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1cc(C2CC2)on1 12299305 HGUVUCWSROMICF-SFHVURJKSA-N 428.552 3.607 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1)NCc1ccccc1F 12709693 QWSLTJLJFWQPHC-QGZVFWFLSA-N 436.483 3.881 0 50 IHAA COC(=O)c1c(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)sc2c1CCC2 16346690 VYXSLCJZUMIMGO-UHFFFAOYSA-N 442.566 3.630 0 50 IHAA O=C(Nc1cccc(CCc2ccccn2)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 16381809 RDPIKNVMZNWEOD-UHFFFAOYSA-N 449.576 3.906 0 50 IHAA CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@@H](C)C(=O)NC1CCCC1 16648119 NEDPYYYKESWEAE-ZDUSSCGKSA-N 435.981 3.672 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCCc3cccs3)C2)CC1 20535462 SJWRUSXCRHYMCI-FQEVSTJZSA-N 427.614 3.893 0 50 IHAA COC(=O)c1cc(-c2cccs2)nc2c1c(=O)[nH]c(=S)n2-c1ccccc1OC 20615343 ZQRLMWSXKGLDSZ-UHFFFAOYSA-N 425.491 3.967 0 50 IHAA O=C(c1cn2c3c(cccc3c1=O)CC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1 33089059 UEDUNMVTURALCL-UHFFFAOYSA-N 427.426 3.539 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1 137712907 XHTNFIDJTKVFET-XUVXKRRUSA-N 430.888 3.612 0 50 IHAA COc1cccc(-c2nc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)no2)c1OC 169769218 KWEKYIFOTPAFOA-KRWDZBQOSA-N 439.859 3.937 0 50 IHAA O=S(=O)(c1ccc(Oc2cccc3cccnc23)cc1)N(CCO)Cc1cccnc1 170613353 SLQQALKMUHGPGF-UHFFFAOYSA-N 435.505 3.605 0 50 IHAA O=C(c1ccc2nc[nH]c2c1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857703725 XUXISHWQEBBDLZ-OAQYLSRUSA-N 446.551 3.802 0 50 IHAA O=C(c1cc(Cl)nc(Cl)c1)N1CC2(CCN(C(=O)c3cc4cnccc4o3)CC2)C1 1875383458 VNILEHYFEZUTMB-UHFFFAOYSA-N 445.306 3.908 0 50 IHAA Cc1noc2ncc(-c3nnc(N4CC[C@]5(C4)C(=O)Nc4ccccc45)n3CC(C)C)cc12 2325704236 XTZANOWCUTZDQE-XMMPIXPASA-N 443.511 3.546 0 50 IHAA O=C(N[C@H]1CCN(c2ccc(Cl)cc2Cl)C1)C(=O)N[C@H]1CCc2ccc(F)cc21 2325725577 SJQFPGFGJUJPJZ-YJBOKZPZSA-N 436.314 3.631 0 50 IHAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 913101 BXRJPUFWPKJPOD-ZFWWWQNUSA-N 441.340 3.807 0 50 IHAA CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 1853241 IJXQZQVBIPQIBC-UHFFFAOYSA-N 432.314 3.903 0 50 IHAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(F)cc1 2213229 GALULFHUQXPYFW-OAHLLOKOSA-N 437.290 3.592 0 50 IHAA CNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2 8690736 PVBRULDDFBPVHE-REQDGWNSSA-N 435.505 3.784 0 50 IHAA COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)CCc3ccccc3)CC2)cc1 12092683 WADFQFBSWUYLLR-UHFFFAOYSA-N 432.524 3.940 0 50 IHAA C[C@H](CNC(=O)c1cc(-c2ccccc2)n[nH]1)Oc1cccc(CN2CCSCC2)c1 12099117 VURLUPHQSVGIQR-GOSISDBHSA-N 436.581 3.823 0 50 IHAA O=C(c1ccc(N2CCC(NCc3cccc(F)c3F)CC2)cc1)N1CCC[C@H](CO)C1 12162461 HZRIVVRJNILXNF-SFHVURJKSA-N 443.538 3.568 0 50 IHAA Cc1ccccc1CN1CCC(N2CCC(C(=O)N(C)C[C@@H]3CCCCO3)CC2)CC1 12584665 AWFRESAIJIJBFT-VWLOTQADSA-N 427.633 3.699 0 50 IHAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cc(F)c(F)c(F)c1)C2 14542909 JQBCLMBEBJHSOX-INIZCTEOSA-N 434.506 3.984 0 50 IHAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccn2)C(Cl)(Cl)Cl)c1 22205163 ISYALRDAMSJYOY-AWEZNQCLSA-N 433.748 3.503 0 50 IHAA CN1CCC(N2CCC(CN(Cc3ccncc3)C[C@@H]3CCOC(C)(C)C3)CC2)CC1 23338586 XMSBQVQYFNNYKN-XMMPIXPASA-N 428.665 3.895 0 50 IHAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cccc4nonc34)CC2)c1 55244128 SVSBSZVERZJRJB-UHFFFAOYSA-N 436.512 3.511 0 50 IHAA COCCN(C)Cc1ccc2c(NC(=O)c3ccc(C)cc3)c(C(=O)OC)sc2n1 64023829 UFLVTEQJYMEPQY-UHFFFAOYSA-N 427.526 3.722 0 50 IHAA O=C(CCn1ccccc1=O)N(Cc1cccc(Br)c1)CC1(O)CCCCC1 170607638 DQIGVDPJSDBBHK-UHFFFAOYSA-N 447.373 3.725 0 50 IHAA CN1C(=O)CC[C@@H](C(=O)NCC2(c3cccc(Cl)c3)CCCC2)[C@@H]1c1cnn(C)c1 170627119 AKXBIOIPDSJHIC-CTNGQTDRSA-N 428.964 3.611 0 50 IHAA CCOC(=O)c1sc2nc(CN(C)C)nc(NCCCO[C@@H]3CCCCO3)c2c1C 225534758 ORBNJYUIGLSIPW-MRXNPFEDSA-N 436.578 3.583 0 50 IHAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CN(C(=O)c1ccccc1Cl)c1ccccc1 239175812 QQWSKVWZFKXLED-SPWRWSGRSA-N 432.907 3.997 0 50 IHAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCN2C[C@H]3CC[C@H]2C3)CC1 248239860 AOKGHCLTTDJXAM-ICSRJNTNSA-N 432.992 3.929 0 50 IHAA COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cc2cc(Cl)ccn2n1 253630131 KVFQAJPHCBYFQN-UHFFFAOYSA-N 433.795 3.542 0 50 IHAA O=C(NC[C@H]1CCCO1)c1ccc([C@H]2CN(Cc3ccccc3)C(=O)c3ccccc32)o1 334162877 FVGHCODMDSNXSI-KNQAVFIVSA-N 430.504 3.976 0 50 IHAA CC(C)c1cccc2c1CCN(C(=O)NCc1ccc(N3CCCS3(=O)=O)cc1)C2 473656021 FXNIEVNLFMIHKS-UHFFFAOYSA-N 427.570 3.618 0 50 IHAA C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)N1CCS(=O)(=O)c2ccccc2C1 477176428 PAWKTSOAYDCBAC-CQSZACIVSA-N 426.460 3.636 0 50 IHAA O=C(NC[C@@H]1CCc2ccccc2C1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 735278330 VISNBWNQCIQWMJ-QGZVFWFLSA-N 445.544 3.783 0 50 IHAA COc1ccccc1-n1cc([C@@H](C)NS(=O)(=O)c2ccc(-c3onc(C)c3C)o2)cn1 1506404123 FVBJNYKFQATRDZ-OAHLLOKOSA-N 442.497 3.785 0 50 IHAA CCOc1ccc(CNC(=O)[C@H]2CCC(=O)N2Cc2ccccc2Cl)cc1OCC 1775973283 OTIYUAIAVLSLFQ-LJQANCHMSA-N 430.932 3.945 0 50 IHAA Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[N@]2S(=O)(=O)c2ccc(C)cc2)cc1 1857525280 KONAWPLBZBEDLR-ZLNRFVROSA-N 427.547 3.849 0 50 IHAA CN(CCCCN(C)[C@@H]1CCc2ccccc2NC1=O)[C@@H]1CCc2ccccc2NC1=O 2325742980 JBINJVOJPNIRNB-DNQXCXABSA-N 434.584 3.537 0 50 IHAA CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cccc(F)c23)C1 2325820607 JIOVCUKELUZZKX-INIZCTEOSA-N 433.892 3.525 0 50 IHAA COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(NC(C)=O)cc4)cc3C2=O)cc1 1085690 PYRYPXPKEDHMLI-UHFFFAOYSA-N 429.432 3.707 0 50 IHAA O=C(c1ccccc1Cl)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 1156774 KDCAWPHRGXWFGT-UHFFFAOYSA-N 429.923 3.680 0 50 IHAA O=C(Nc1ccc(Br)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 1467789 BOROGNYBUZNKBE-MRXNPFEDSA-N 443.750 3.894 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)o2)sc2c1CCC2 2332793 NIYHJKFNPHAIBV-UHFFFAOYSA-N 430.511 3.589 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 2815188 HDXBZOITSLWLJM-UHFFFAOYSA-N 438.552 3.748 0 50 IHAA CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 2890728 CUUDCRJPTKBPTI-UHFFFAOYSA-N 440.974 3.864 0 50 IHAA Cc1ccc(SCCNC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 2991057 PTMLDQNIFVLWRC-UHFFFAOYSA-N 426.991 3.631 0 50 IHAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1c(F)cccc1F 11815362 UMXUZNBDVAUWSW-XMMPIXPASA-N 449.501 3.639 0 50 IHAA O=C(CC[C@]1(Cc2cccs2)CCC(=O)N1)NCc1ccccc1OC(F)(F)F 12217406 XOBDDCBDENFYPF-LJQANCHMSA-N 426.460 3.935 0 50 IHAA COCCNC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12279630 DLOFBSJEFLJYJK-UHFFFAOYSA-N 440.569 3.536 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)CCC2CCOCC2)n1CCCc1ccccc1 12301641 XWTXALRQVHTNPA-UHFFFAOYSA-N 433.618 3.558 0 50 IHAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCn2cncn2)c(C)c1C 14957855 PHPGDCNRUDYLNL-RUZDIDTESA-N 429.524 3.949 0 50 IHAA O=C1NCCN(Cc2ccc(-c3ccccc3)cc2)[C@H]1CC(=O)N1CCc2sccc2C1 14976635 JOKISLAARNXFHP-QHCPKHFHSA-N 445.588 3.691 0 50 IHAA 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12306324 JSTPLPPTIKYDRR-QGZVFWFLSA-N 440.635 3.533 0 50 IHAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2c(F)cccc2F)c1=O 15071125 VUUYKFZGYFHHCQ-UHFFFAOYSA-N 445.510 3.900 0 50 IHAA O=C1C[C@H](N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(Cl)cc1 20494896 RLPUYXILZFBOJW-MHZGPWMTSA-N 427.976 3.558 0 50 IHAA Cc1ccc(-c2noc(CCC(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)n2)cc1F 170602348 LUSIMVBIPUTVQS-OAHLLOKOSA-N 432.496 3.585 0 50 IHAA CCOc1ncccc1NC(=O)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 225452285 IUUFBTKITKOPEP-UHFFFAOYSA-N 425.407 3.894 0 50 IHAA COC(=O)[C@@H]1[C@@H](c2cc(Cl)cc(Cl)c2OC)C([N+](=O)[O-])=C2CCCCN2[C@]1(C)O 239203194 RXVZXHIEEBHUIS-ZRGWGRIASA-N 445.299 3.571 0 50 IHAA CC(C)[C@H](NC(=O)CNC(=O)Cc1cccc2ccccc12)c1ccc2c(c1)OCCO2 248178438 XGAXUTVMZMCRSZ-SANMLTNESA-N 432.520 3.783 0 50 IHAA CCCN(CC(=O)Nc1cccc(I)c1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 252679845 SAZXOMCXQUIHQK-KBAYOESNSA-N 442.341 3.755 0 50 IHAA O=C(N[C@@H]1CCCN(C(=O)c2ccccc2Cn2cncn2)C1)c1ccc2ccccc2c1 446632367 SSSYVTVXKLVYHE-HSZRJFAPSA-N 439.519 3.514 0 50 IHAA CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(I)cc2)cs1 463240114 JGJSEKZWDZIHIA-UHFFFAOYSA-N 443.310 3.914 0 50 IHAA C[C@@]12CC3CC(C(=O)N4CCC[S@](=O)(=NC(=O)[C@H]5CC=CCO5)CC4)(C1)C[C@](C)(C3)C2 2332239141 XZUJNEZMBFZOAJ-QBUKMUQDSA-N 448.629 3.555 0 50 IHAA COC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 839753 SGCSTDGBQQJJOJ-UHFFFAOYSA-N 438.505 3.692 0 50 IHAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1OC 1066472 GNPNXIYKSSKDIF-UHFFFAOYSA-N 445.519 3.919 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 1147470 LSAOBHAIROZONO-UHFFFAOYSA-N 446.550 3.914 0 50 IHAA COc1ccc(CCNC(=O)CSCC(=O)Nc2ccc3ccccc3c2)cc1OC 2425416 DROSYOUWXRYOBD-UHFFFAOYSA-N 438.549 3.888 0 50 IHAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CCc2ccccc2C1 2993490 YTUGHFBFHLJGLL-UHFFFAOYSA-N 430.545 3.734 0 50 IHAA Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)cc1C 4195495 ATHCHAZVWVEPPU-FDFHNCONSA-N 437.515 3.723 0 50 IHAA CN(Cc1cccc(OC2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1)Cc1ncc[nH]1 11785046 ZSIUZCBIYNMJFH-FQEVSTJZSA-N 440.588 3.617 0 50 IHAA COCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cn1 11844430 RTQNYYJFCWPHFG-UHFFFAOYSA-N 437.569 3.640 0 50 IHAA CC(C)C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 12030365 DHBFPTMCKFEEIY-SFHVURJKSA-N 429.568 3.741 0 50 IHAA O=C(CSc1nc(O)c2ccccc2n1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12360115 WGOKQJGRCUWLCI-UHFFFAOYSA-N 438.597 3.541 0 50 IHAA CN(C)CCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14751389 QZKMCAKQSLPZHP-JYFHCDHNSA-N 449.639 3.760 0 50 IHAA C[C@@H](CNC(=O)c1cnn2cccnc12)Oc1cccc(CN(C)Cc2ccsc2)c1 14887215 RCMFRLLGSAGJCI-KRWDZBQOSA-N 435.553 3.620 0 50 IHAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NCCCn1ncc2ccccc21 14974115 WBSVFMDCKLZWEM-UHFFFAOYSA-N 428.496 3.631 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2CC)sc(C)c1C 19643865 AJNSUTUBZZINJW-UHFFFAOYSA-N 445.570 3.946 0 50 IHAA COc1ccc(-n2cc(CNCCN3CCOCC3)c(-c3ccccc3Cl)n2)cc1 19732190 YCMGINMNBXETEF-UHFFFAOYSA-N 426.948 3.623 0 50 IHAA CCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3ccc4ccccc4c3)C2)CC1 20321941 QJVMDPQALDXIRN-FTJBHMTQSA-N 436.644 3.725 0 50 IHAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1 26829352 JGZRPRSJSQLFBO-DYZSFVSISA-N 430.585 3.962 0 50 IHAA in-vitro O=C(N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O)OCC1c2ccccc2-c2ccccc21 95642257 DBRIPJFWEWCYMW-NRFANRHFSA-N 431.444 3.950 0 50 IHAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)CCN2C[C@H]4CC[C@H]2C4)CC3)cc1 104432884 RAMBDNIBZBUKHI-CUWPLCDZSA-N 427.614 3.850 0 50 IHAA Cc1ccc(C)c(-c2cc3c(=O)n(CCNC(=O)c4ccc5ccccc5n4)ccn3n2)c1 169775789 FKPOGZGEIHVVKG-UHFFFAOYSA-N 437.503 3.758 0 50 IHAA CCOc1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)cc1 239339059 LQEIJWJNUWOURT-XAISMOLKSA-N 448.556 3.524 0 50 IHAA CN(C)C1CCN(C(C)(C)CN[C@@H]2CCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 241316688 LUARBAQIHHIECJ-YPAWHYETSA-N 436.685 3.949 0 50 IHAA C=CC(=O)Nc1cc(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)ccc1F 758282656 RTMSYIUXLTZEQS-UHFFFAOYSA-N 428.441 3.769 0 50 IHAA CNC(=O)Cc1ccc(NC(=O)c2cc(C)nc3c2cnn3Cc2ccc(C)cc2)cc1 1317787822 SRAIENLWSCFCQS-UHFFFAOYSA-N 427.508 3.637 0 50 IHAA CCc1cccc(NC(=O)CCC(=O)N[C@H]2COC[C@H]2Cc2ccnc3ccccc23)c1 1529179482 BJYMRNJTHPUFJC-YKSBVNFPSA-N 431.536 3.890 0 50 IHAA N[C@@H]1CCO[C@@H]([C@H]2CCCN(C(=O)c3nn(-c4cc(Cl)ccc4F)c4c3CCC4)C2)C1 1775988886 OFCXJLVRJBAEHO-CMPZQBNXSA-N 446.954 3.512 0 50 IHAA N=C(O)OC[C@H](OC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1 1875260839 PNURCXJRRBFTGG-INIZCTEOSA-N 441.509 3.521 0 50 IHAA O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2cccnc2)c1 1136504 JZLVIKXKHIDIRZ-UHFFFAOYSA-N 432.299 3.897 0 50 IHAA COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc(OC)c1OC 2880254 WKZOEEMGQZMQLV-UHFFFAOYSA-N 440.418 3.820 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cc(C3CC3)on2)CC1)c1ccccc1 11844361 VOMOTTBDZZTLAR-JOCHJYFZSA-N 449.511 3.552 0 50 IHAA CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 11870948 QXVLBGOSZCARLE-HKUYNNGSSA-N 446.544 3.727 0 50 IHAA C[C@H](Oc1ccccc1)C(=O)NC[C@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 11964779 BHJYHDZBNCPCRF-SIKLNZKXSA-N 426.532 3.923 0 50 IHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(CC)o3)CC2)[C@H]1OCCOC 12190549 HIPNXVHIEHRJPP-RPBOFIJWSA-N 440.584 3.988 0 50 IHAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1cc(C)nn1C 12247243 BONYZRKDJZQWDJ-CQSZACIVSA-N 441.557 3.752 0 50 IHAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(Cc2cccs2)N1 14977962 XLDIOEMRXLGTBV-YKSBVNFPSA-N 426.582 3.927 0 50 IHAA O=C(O)CCCC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 16551610 DODSWNRVNJFVFN-UHFFFAOYSA-N 429.325 3.747 0 50 IHAA CN(CCc1ccccc1)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 19955840 XCERNJCKTMMBHT-UHFFFAOYSA-N 433.596 3.852 0 50 IHAA COc1ccc(C[C@@H](C)NCc2cc(NC(=O)c3ccccn3)cc(C(=O)N(C)C)c2)cc1 20452540 VKFBGTYCQFIXGW-GOSISDBHSA-N 446.551 3.765 0 50 IHAA CC(C)(C)C(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 59741002 WRFZHIAKGWBWOQ-INIZCTEOSA-N 425.495 3.639 0 50 IHAA COc1ccc(C[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2COC(C)=O)cc1OC 96023643 PPIRSWOCXJSZIK-AXHZCLLHSA-N 430.497 3.831 0 50 IHAA biogenic,in-vitro Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)c1C 169772954 HSMUIWXJBAPOKP-ZDUSSCGKSA-N 427.302 3.934 0 50 IHAA O=S(=O)(NCc1ccco1)c1ccc(-c2nc(-c3ccc(-c4nnco4)cc3)no2)cc1 445394658 STFOEJHDHNTXGY-UHFFFAOYSA-N 449.448 3.525 0 50 IHAA O=C(COc1ccc(Cl)cc1Cl)N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl 1857800352 HDBSEKULRDHNHC-ZDUSSCGKSA-N 436.550 3.517 0 50 IHAA CCN(Cc1ccc2[nH]ccc2c1)C(=O)C[S@](=O)Cc1cc(C(C)=O)ccc1OC 1875261560 KSHYYSPBDIGTKZ-SSEXGKCCSA-N 426.538 3.677 0 50 IHAA CC(C)c1ccc(C2(O)CN(C(=O)[C@@H](O)c3ccc(Cl)c(Br)c3)C2)cc1 1875362954 ZVPBAOULGKPYBD-SFHVURJKSA-N 438.749 3.989 0 50 IHAA O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1c3ccccc3C2(C(=O)O)c2ccccc21 1221177 SAPQNNGAIHFCSH-IYZJKTGWSA-N 429.859 3.975 0 50 IHAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCN3CCCCO3)C2)cc1Cl 12386901 HLXTXKOAULXWCM-KRWDZBQOSA-N 437.968 3.723 0 50 IHAA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1C 13601931 VSKJDWYVJYLRDV-QGZVFWFLSA-N 437.290 3.634 0 50 IHAA O=C(NC[C@@H](c1ccc(F)cc1)N1CCCC1)c1cn(Cc2ccccc2Cl)nn1 15064127 ZQKAJOHWZNHXQM-NRFANRHFSA-N 427.911 3.686 0 50 IHAA CCC(=O)Nc1cccc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1 16448167 LLFQKXAJPBRBJI-UHFFFAOYSA-N 429.395 3.727 0 50 IHAA C[C@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2 20909047 RRNIDSLXLTVNCX-HNNXBMFYSA-N 439.947 3.837 0 50 IHAA O=C1C[C@@H](N2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1c1ccc(F)cc1 22783245 UYOGDSACQAGFGL-LJQANCHMSA-N 436.314 3.582 0 50 IHAA CC(C)n1c([C@@H]2CCCN(C(=O)[C@H]3CCCN3C(=O)C(F)(F)F)C2)nc2ccccc21 225414597 KAZCOCJQGQOORQ-CRAIPNDOSA-N 436.478 3.877 0 50 IHAA C[C@@H](Oc1ccccc1Cl)C(=O)NC[C@@H](CO)Cc1ccccc1Br 225444576 NGCSJTNRFFGLEI-KGLIPLIRSA-N 426.738 3.837 0 50 IHAA CCOC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1 225763771 YMQPLRAVLAFNJS-PKOBYXMFSA-N 430.501 3.731 0 50 IHAA O=C(NC1CCCC1)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCC2 239165197 NREUYICLZRUXEU-RPLLJCPNSA-N 428.554 3.761 0 50 IHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 239308774 GYTPPXNQJJLVLY-DVOMOZLQSA-N 437.949 3.966 0 50 IHAA CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC[C@@H]4CCCC[C@H]4C3)CC2)cc1 241338531 MBLJMFLIBSKYAN-ILWGZMRPSA-N 446.613 3.765 0 50 IHAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)CC1 252517590 MDRVZJZQLWPFPS-IBPRQYQWSA-N 436.600 3.584 0 50 IHAA biogenic CS(=O)(=O)c1ccc(N2CCC[C@H]2[C@H]2CCCc3ccccc32)c(S(C)(=O)=O)c1 252676232 WLCYLHFBMBHPAQ-PMACEKPBSA-N 433.595 3.583 0 50 IHAA Cc1ccc(C(=O)c2ccccc2)c(NC(=O)CCNS(=O)(=O)c2ccccc2C)c1 253425292 CHDLAXMYQOYSLV-UHFFFAOYSA-N 436.533 3.842 0 50 IHAA COc1ccc([C@@H](CC(=O)NCc2ccco2)c2c(O)c3ccccc3oc2=O)cc1O 253470828 GHXSILSRAHUUAW-QGZVFWFLSA-N 435.432 3.644 0 50 IHAA COC(=O)[C@@]12[C@H]3[C@@H]4CCC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]31)[C@]2(O)[C@]54COc1ccccc1 257358178 SADGSCBNNOBNKL-SUVMVDHRSA-N 432.560 3.780 0 50 IHAA FC(F)(F)c1cc(N2CCC[C@@H](c3ccn[nH]3)C2)nc(N2CCC[C@H](c3ccn[nH]3)C2)n1 301994758 RYOYOKKZWBEENO-CABCVRRESA-N 446.481 3.710 0 50 IHAA C[C@@]1(c2cccc(C(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)c2)NC(=O)NC1=O 493388194 RDKZXHLXFDSOQM-GJZUVCINSA-N 425.488 3.529 0 50 IHAA CCn1c(=O)c2ccccc2n2c(CN([C@@H](C)COC)[C@@H]3CCc4ccccc43)nnc12 1875341010 CFFBDEIBOHQLCR-LAUBAEHRSA-N 431.540 3.589 0 50 IHAA Cc1ncoc1C(=O)NC[C@@H](NC(=O)c1cncc2[nH]ccc12)c1ccc2ccccc2c1 1875361201 PYZRWUXBUNRZBX-OAQYLSRUSA-N 439.475 3.914 0 50 IHAA Cc1ccc(C(=O)N2CCC([S@@](C)(=O)=NC(=O)[C@H](C)C3CCC3)CC2)c(C2CC2)n1 2332239169 ZGLSYPHBQXVYBK-XHDOVSQSSA-N 431.602 3.933 0 50 IHAA CCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(C)=O)cc2)cc1Br 1136858 LIQQBDXVBWFYKN-UHFFFAOYSA-N 436.331 3.933 0 50 IHAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1 6269089 KYPMJLPHIJGLIC-MRXNPFEDSA-N 437.521 3.801 0 50 IHAA CC(C)Cc1cc(CNC(=O)[C@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)on1 12056320 NHKOZUOROXXAQD-INIZCTEOSA-N 437.462 3.947 0 50 IHAA CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)N[C@@H]1c1ccc(Cl)cc1 12412553 RPKUJCLNCUFXIG-LJQANCHMSA-N 434.323 3.954 0 50 IHAA O=C(NC[C@@H]1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2C(F)(F)F)nn1 12593019 OKKUHKXBJHYJAX-SFHVURJKSA-N 443.473 3.597 0 50 IHAA Cc1nn(C)c(C)c1CN(C(=O)c1cc(COc2cccc3cnccc23)on1)C1CC1 12755522 OUDNABOPIZMXET-UHFFFAOYSA-N 431.496 3.957 0 50 IHAA O=C(NCCO)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14748253 JYFVUMAHEFXFMQ-NZQKXSOJSA-N 436.527 3.605 0 50 IHAA O=C1C[C@H](C(=O)N2CCC[C@@H]3CN(C(=O)c4ccccc4F)CC[C@@H]32)C2(CCCCC2)O1 14956652 JHYCSAGODKWOMG-QFUCXCTJSA-N 442.531 3.545 0 50 IHAA Cc1nn(C)c(C)c1CCC(=O)NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1 14998996 NMQULLDZOGPWRM-QHCPKHFHSA-N 438.597 3.783 0 50 IHAA O=C(c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1)N1CCCCCC1 15006509 PQANJIVKZREUGK-UHFFFAOYSA-N 431.496 3.952 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)Cc2ccsc2)C1)N1CCN(Cc2ccccc2)CC1 20168263 VIIQLPCJKGJQIF-JOCHJYFZSA-N 439.625 3.654 0 50 IHAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1cccnc1)CC3 23129996 DVWKDFWCICWQSG-IBGZPJMESA-N 428.561 3.840 0 50 IHAA CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)NCC)C2=O)cc1 100578666 WJTAUHNOACYZCB-OAQYLSRUSA-N 439.581 3.546 0 50 IHAA O=C(OC[C@H]1CCCCO1)c1cc(I)ccc1Br 170593413 STBLSUYTMYFUQO-SNVBAGLBSA-N 425.060 3.780 0 50 IHAA Cc1csc([C@H](NC(=O)C2=NOC3(CCN(C(=O)OC(C)(C)C)CC3)C2)C2CC2)n1 170595799 FYCGEBMDGXMNKP-MRXNPFEDSA-N 434.562 3.565 0 50 IHAA COc1cc(NC(=O)CCNC(=O)C(C)(C)C)c(Br)cc1Br 170612199 IALLCTWFPCGREH-UHFFFAOYSA-N 436.144 3.711 0 50 IHAA O=C(O)c1ccc(F)c(S(=O)(=O)Nc2cc(-c3ccc(Br)s3)n[nH]2)c1 170658277 DEDIZLDGODZVMT-UHFFFAOYSA-N 446.279 3.539 0 50 IHAA Cc1oncc1C(=O)N1CCC([C@H](Cc2ccc(F)cc2F)N(C)C(=O)C2CC2)CC1 299755490 AMTAPMIJLVWNFS-NRFANRHFSA-N 431.483 3.593 0 50 IHAA CC(C)Oc1ccc(NC(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2=O)cc1C(N)=O 434669193 GVGZMKZKWNKLBC-QGZVFWFLSA-N 444.919 3.543 0 50 IHAA O=C(c1cccc(-c2ccoc2)c1)N1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1 486404263 HRLYYIGLHVHABA-NTKDMRAZSA-N 427.464 3.981 0 50 IHAA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1848443779 IUKLSMSEHKDIIP-IGUNPIESSA-N 431.661 3.678 0 50 IHAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1ccc(F)cc1)n2Cc1ccccc1Cl 638220 YFBLAHUBPCYABO-UHFFFAOYSA-N 430.892 3.556 0 50 IHAA COc1ccc(C)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)cc1 879286 QCVSGJXPQHNIRY-UHFFFAOYSA-N 425.510 3.541 0 50 IHAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1OC 1116077 OBXGFAOTEHBATK-UHFFFAOYSA-N 437.452 3.621 0 50 IHAA Cc1cc(C)c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c(C)c1 1141387 GAZSZELBAJZWAE-UHFFFAOYSA-N 425.348 3.779 0 50 IHAA CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 1151471 CMZPUCYJWSRIOB-UHFFFAOYSA-N 440.496 3.858 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)n1 1180667 YAJLCORBTXEFDZ-IZZDOVSWSA-N 428.901 3.891 0 50 IHAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C(N)=O)CC2)CCCC3)cc1 3670009 ZYEHFTZAVMEIKH-UHFFFAOYSA-N 425.554 3.525 0 50 IHAA O[C@]1(c2ccc(OC(F)F)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCCO2 4528729 BPFACMBHTCRBEH-QHCPKHFHSA-N 431.459 3.710 0 50 IHAA O=C(NC[C@@H](c1ccccc1)N1CCCCCC1)c1cn(Cc2c(F)cccc2F)nn1 11842680 URLDELMOTIKTEA-QHCPKHFHSA-N 439.510 3.952 0 50 IHAA CC(=O)c1ccc(OCC(=O)N(C)C[C@@H]2CCCN(CCc3ccccc3F)C2)cc1 11934646 XJFVIMYZMBHSND-FQEVSTJZSA-N 426.532 3.820 0 50 IHAA COc1cccc(C[C@@]2(C3CCN(C/C=C/c4ccccc4)CC3)NC(=O)N(C)C2=O)c1 12000430 KACBTXFKXCQERA-DICASGCDSA-N 433.552 3.584 0 50 IHAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(Cc4c(F)ccc(F)c4F)CC3)O2)cs1 12099169 UOSGBZQXRKNWJR-CQSZACIVSA-N 439.503 3.812 0 50 IHAA CN(C[C@H]1Cc2ccccc2O1)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 14881477 OHGMMTKYISHJSI-HYBUGGRVSA-N 426.944 3.774 0 50 IHAA CN(Cc1ccc(F)cc1)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 15006647 HATLAKJMLVYRSN-HXUWFJFHSA-N 427.549 3.916 0 50 IHAA CCOP(=O)(CCOCCOCCOCCP(=O)(OCC)OCC)OCC 68592458 ZWTMAYYRMOPOCM-UHFFFAOYSA-N 434.403 3.568 0 50 IHAA biogenic COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2cnc(N(C)C)nc2)cc1 170595732 LJYGOFXMNZJJDA-UHFFFAOYSA-N 429.524 3.949 0 50 IHAA C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCNC(=O)[C@@H]4Cc4nc5ccccc5o4)cc3c2C1 476853552 RHGSWLXPISBKGG-NYHFZMIOSA-N 442.519 3.617 0 50 IHAA COc1ccc(-c2cc(C(=O)NC(C)(C)C(=O)N3CCCC3)nn2-c2ccccc2)cc1 794396231 GIWSFBIDOKKYLN-UHFFFAOYSA-N 432.524 3.679 0 50 IHAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@H]2[C@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 1772492389 CBYHGQGAYKULBL-STMVPXLDSA-N 435.483 3.644 0 50 IHAA C[C@@]1(c2cccc(F)c2)C[C@H]1NC(=O)CSCC(=O)N[C@H]1C[C@]1(C)c1cccc(F)c1 2325737714 KGLVHYYMGGMFOP-XZOTUCIWSA-N 444.547 3.691 0 50 IHAA Cc1cccc(Cn2c(SCc3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 638018 MKCBXOVXKPYFOO-UHFFFAOYSA-N 440.956 3.736 0 50 IHAA COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCC2)cc(Br)c1O 896481 STQIJGUENXZKNT-INIZCTEOSA-N 439.306 3.619 0 50 IHAA O=C(CC[C@]1(Cc2cccs2)CCC(=O)N1)N[C@@H](CCn1ccnc1)c1ccccc1 12099890 VWTYABMSCRKZEZ-XUZZJYLKSA-N 436.581 3.864 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)CCC(F)(F)F)C1 12430395 PUIXPOKJARENTK-GOSISDBHSA-N 429.527 3.640 0 50 IHAA COCCCn1c(CN(C)Cc2cccc(Cl)c2)cnc1S(=O)(=O)C1CCCC1 55245517 UIMXVTDZVPANHN-UHFFFAOYSA-N 440.009 3.921 0 50 IHAA CCCCc1ccc(NC(=O)Cn2ccn3nc(-c4ccc(F)cc4)c(CO)c3c2=O)cc1 169752371 OTTYEAQHFAZLCZ-UHFFFAOYSA-N 448.498 3.776 0 50 IHAA COc1ccc(-c2noc([C@H](CCSC)N3C(=O)c4ccccc4C3=O)n2)cc1OC 225527169 JJIOHDQVDKHHCM-INIZCTEOSA-N 439.493 3.844 0 50 IHAA Cc1cccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccccc2)c1C 239073189 GRSGMORQJVKUDN-PYSZQBSGSA-N 426.516 3.961 0 50 IHAA CC(C)(C)C(=O)N1CCC[C@H](C(=O)N2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)C1 252477711 UKKOGDRAYJJVDK-JQHSSLGASA-N 426.479 3.624 0 50 IHAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1NC(=O)c1ccc(-c2nnc(S)o2)cc1 328592892 FEDHSCWQCBKDEV-IOASZLSFSA-N 432.546 3.789 0 50 IHAA Cn1cc(NC(=O)[C@@H]2CC(=O)Nc3ccc(Br)cc32)c(-c2ccccc2)n1 486449830 UZEYMLFNVQVNGL-OAHLLOKOSA-N 425.286 3.914 0 50 IHAA O=C(O)c1cnn(-c2cccc(NC(=O)[C@@H]3COc4ccc(F)cc4C3)c2)c1C(F)(F)F 1321953898 KJNWTFUBINVQNQ-LBPRGKRZSA-N 449.360 3.918 0 50 IHAA COc1cccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 1144771 SABNRPPVRIQUAY-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA COc1cc(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O 1145386 UDQHGXPQTPXHBT-VGOFMYFVSA-N 437.677 3.910 0 50 IHAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(C)(=O)=O 2853181 GBRSEZYQULCRFR-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA COc1ccc(C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 2873759 STIYFXSFMUZVIL-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2n[nH]c3ccccc23)C1 11820282 FWTGMWJIQHXWNZ-HSZRJFAPSA-N 427.451 3.869 0 50 IHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)[C@H](C)n1nc(C)cc1C)C2 11964544 MIKPYPQTKAQQGD-ICSRJNTNSA-N 447.535 3.943 0 50 IHAA Cc1cccc(CNC(=O)c2sc3ncnc(NCCCN4CCCC4=O)c3c2C)c1 12195364 KEFQGWHZTLNXLO-UHFFFAOYSA-N 437.569 3.663 0 50 IHAA COc1ccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1OC 12429615 LVISYMQHWKRDQW-UHFFFAOYSA-N 434.540 3.919 0 50 IHAA C[C@H](Cc1cccnc1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12437598 VFNNUMFQZZHJKT-HXUWFJFHSA-N 430.552 3.881 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12711663 YQYMNUYLDKOXKZ-XMMPIXPASA-N 427.472 3.625 0 50 IHAA O=C1CC[C@H](N2CCC[C@@H](c3ccccc3)C2)CCN1CCS(=O)(=O)c1ccccc1 14951805 PPWICZKTHDRNCB-PKTZIBPZSA-N 440.609 3.721 0 50 IHAA CSc1ccc(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc(NC(C)=O)c3)C2)cc1 15075816 XQTNTFPFEIQJLS-QGZVFWFLSA-N 432.567 3.651 0 50 IHAA Clc1cccc(N2CCN([C@H]3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)c1 19939940 LVPYCHKFQADOOW-QFIPXVFZSA-N 427.976 3.898 0 50 IHAA COC(=O)c1cccc(C(=O)N2CCC[C@H]3CN(C(=O)CCc4ccccc4)CC[C@@H]32)c1 43631714 OQGFKOVCUBAKLW-GOTSBHOMSA-N 434.536 3.559 0 50 IHAA CC(=O)c1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1 169621119 UAGVTSOSWGDITM-QHCPKHFHSA-N 426.476 3.851 0 50 IHAA O=C(Cc1ccccc1Br)N[C@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169754072 FIAKYJZAHVRGLG-KRWDZBQOSA-N 443.320 3.916 0 50 IHAA CN(CC(=O)Nc1nc2cc(F)c(F)cc2s1)S(=O)(=O)c1ccc2ccccc2c1 170600617 QMMJTFKXLVIPQO-UHFFFAOYSA-N 447.488 3.987 0 50 IHAA CCCCCN1C(=O)NC(=O)[C@]2(Cc3cc4cc(C)ccc4nc3N3CCCC[C@H]32)C1=O 208130757 KMGLCUSCTIDFPJ-NBGIEHNGSA-N 434.540 3.713 0 50 IHAA COC(=O)[C@@H](C)N(C(=O)c1cnc2ccccc2n1)c1ccc(Br)cc1C 225475022 FNPQPOQOKFYBIA-CYBMUJFWSA-N 428.286 3.909 0 50 IHAA Cc1ccc(-c2nn3ccn(CC(=O)Nc4cc(Cl)ccc4C)c(=O)c3c2CO)cc1 263616105 HBZCVGVZEFACEZ-UHFFFAOYSA-N 436.899 3.564 0 50 IHAA COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)c1 263618105 RGNGWEIPDFMZPO-UHFFFAOYSA-N 432.476 3.877 0 50 IHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)Cc2ccn(C)c2)cc1OCc1ccco1 299760794 PAXSBTUNRLSEEC-NRFANRHFSA-N 438.524 3.956 0 50 IHAA C[C@H](NC(=O)NCCN(C)S(=O)(=O)c1cccs1)c1ccc(Cl)cc1Cl 434981638 KZPYYVGHKGNCNX-NSHDSACASA-N 436.386 3.736 0 50 IHAA Cc1cc(C)cc([C@H](NC(=O)N[C@H](C)Cn2ncc3ccccc3c2=O)c2cccnc2)c1 1875254522 ZOBFIRUOULNBCF-NTKDMRAZSA-N 441.535 3.886 0 50 IHAA CCc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)on1 1875314983 CRVMMXPAUVWQGU-UHFFFAOYSA-N 434.543 3.754 0 50 IHAA COC(=O)c1ccc(C(=O)Nc2cc(-c3ccc(OC)cc3)ncn2)cc1Br 1875356149 HKOASYSHVWEINN-UHFFFAOYSA-N 442.269 3.954 0 50 IHAA O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CCO[C@H]2CCCC[C@@H]21 2325879569 ZQFCEYLGIOHXTI-GJZGRUSLSA-N 443.388 3.905 0 50 IHAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(c2ccccn2)CC1 815274 AOPHIEKBZTWWLW-UHFFFAOYSA-N 434.450 3.691 0 50 IHAA Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 1115321 INPXQJKPZWKHDR-UHFFFAOYSA-N 435.796 3.983 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(Br)c1 1121921 ZBJOKUQNWFMNHY-UHFFFAOYSA-N 435.702 3.646 0 50 IHAA CCOc1cc(CO)cc(I)c1OCC(=O)Nc1ccc(C)cc1 1148326 BMRXGYKRSFPDLM-UHFFFAOYSA-N 441.265 3.508 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccc(F)cc2)cc1 3005236 SNDUPGPXDNUXKD-UHFFFAOYSA-N 440.540 3.684 0 50 IHAA O=C(c1ccc2c(c1)OCO2)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 8386330 BYIOPWJBOXZSOS-UHFFFAOYSA-N 442.471 3.717 0 50 IHAA O=C(O)CCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 8993625 XSXFJBNLABDZAB-UHFFFAOYSA-N 425.916 3.916 0 50 IHAA COc1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)c(Br)c(OC)c1OC 9559794 CJIDGDANHKPZDU-VIFPVBQESA-N 436.258 3.678 0 50 IHAA CC(=O)c1ccccc1C(=O)N1CCC(CCC(=O)Nc2ccc3c(c2)OCCO3)CC1 11817888 CSOYVTFOXDUPBR-UHFFFAOYSA-N 436.508 3.932 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 11874360 WAPNFBZPRCYLGQ-MRXNPFEDSA-N 444.478 3.685 0 50 IHAA COc1cc2nc(N3CCC[C@H](O)C3)c(CNCc3cccs3)cc2c(OC)c1OC 12023633 CTQKYXNRGQPKHV-INIZCTEOSA-N 443.569 3.573 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1 12744803 LACCGIXZFWTJEX-UHFFFAOYSA-N 439.508 3.510 0 50 IHAA Cn1c(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)nnc1SC[C@@H]1CCCO1 14887207 STOQQWPLKQIZDD-FQEVSTJZSA-N 440.544 3.865 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 15070657 MZKIXUIVJQJUNW-RRPNLBNLSA-N 443.547 3.968 0 50 IHAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCOc1ccccc1 44606696 FMSITULVBBMLQK-JURCHEGFSA-N 446.584 3.799 0 50 IHAA in-vitro O=C(Nc1ccc(Cc2ccncc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 72446756 VPLLCENKBRGHCF-IBGZPJMESA-N 441.578 3.773 0 50 IHAA NC(=O)[C@@H]1CCCN1Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 170617473 SKCLCBYXPBJEKR-QHCPKHFHSA-N 435.549 3.604 0 50 IHAA O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239231183 VBTZYDDGGXNAGI-ZFGLVRGFSA-N 446.934 3.943 0 50 IHAA CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@H](NC(=O)COC[C@H]1CCOC1)CC(C)(C)O2 240744116 HUQKFXGEFMZWGM-MAUKXSAKSA-N 434.533 3.805 0 50 IHAA COc1ccc2c(=O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)cn(C)c2c1 1772492931 UUMMXSSKTYBNHN-IRMATFOQSA-N 447.579 3.582 0 50 IHAA CNS(=O)(=O)c1cccc(CNc2nc(-c3cccnc3)nc3sc(C)c(C)c23)c1 1875258567 LHNAECUTWRWMCT-UHFFFAOYSA-N 439.566 3.890 0 50 IHAA CC(C)(C)OC(=O)N(Cc1nc([C@@H]2CCOC2)nn1-c1ccnc2cccnc12)C1CC1 1875349389 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COc1cccc(OC[C@@H]2CCCN(C(=O)c3cn(Cc4c(F)cccc4F)nn3)C2)c1 12387567 XFQQEFTWRZGJQM-MRXNPFEDSA-N 442.466 3.544 0 50 IHAA COC(=O)[C@H](CSCc1ccccc1)NC(=O)CSc1nc2ccccc2s1 12417370 OCAIADAWHUKGSC-INIZCTEOSA-N 432.592 3.980 0 50 IHAA CN(Cc1ccnc2ccccc12)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1 12434708 QVGYTQROSNLZKA-UHFFFAOYSA-N 440.463 3.655 0 50 IHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCCCC3)cc2)cc1OC 13896706 BPWIQXMOHVHOCT-UHFFFAOYSA-N 446.569 3.982 0 50 IHAA Cc1ccc(N2CCN(Cc3ccc(C(=O)N[C@H](C)c4cccs4)c(=O)[nH]3)CC2)cc1 14996565 KYDMOMVPJHPYJY-GOSISDBHSA-N 436.581 3.558 0 50 IHAA Cc1cc(C)c(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)[nH]1 15004978 IVOTVHDQRFNZDV-VOTSOKGWSA-N 434.565 3.925 0 50 IHAA Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)Nc1ccccc1 16475130 NFEOECIMKHWQDR-UHFFFAOYSA-N 435.549 3.758 0 50 IHAA O=C(Nc1ccnn1C1CCN(Cc2cccc(-n3cccn3)c2)CC1)c1cccnc1 20207078 GIRLHKCJTXRGOF-UHFFFAOYSA-N 427.512 3.553 0 50 IHAA COCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cc(OC)ccc3OC)nc21 20605472 RONMWGUVKNPNCO-UHFFFAOYSA-N 441.431 3.803 0 50 IHAA CN(C)CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccccc1 111125060 DGHFTQBBIDEAGM-QAYQYMSWSA-N 430.961 3.862 0 50 IHAA COC(=O)c1nc(NC(=O)c2cc(-c3ccc(OC)cc3)nn2C)sc1CC(C)C 170622221 BZLLJKFVZHZDIX-UHFFFAOYSA-N 428.514 3.790 0 50 IHAA CCOC(=O)c1cc(S(=O)(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)c(F)cc1Cl 328595851 GRVXLAZNRKWCJD-UHFFFAOYSA-N 438.868 3.550 0 50 IHAA COCC[C@@H](Cc1cccc(Br)c1)C(=O)N1CC(=O)N(C)[C@@H]1c1ccccc1 476945436 ZVWCKEUVJQQASQ-RXVVDRJESA-N 445.357 3.644 0 50 IHAA COc1cc([C@H](C)NC(=O)c2cc(C)c(OCC(=O)N3CCCCC3)c(C)c2)ccn1 1875258895 JGEPMIOQEPYZNY-SFHVURJKSA-N 425.529 3.589 0 50 IHAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nn4c(C)cc(C)cc4=O)c3n2)cc1 2792498 WTCGJNNYCVTJPN-UHFFFAOYSA-N 439.422 3.505 0 50 IHAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccn4)cc3N2)c1 9410749 FRVAWDIEEMWVBA-AEFFLSMTSA-N 431.418 3.877 0 50 IHAA Cc1cc(C)c(CN2CCC[C@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c(-n2cccn2)c1 12459723 LFLTWMDKJNMFTP-HXUWFJFHSA-N 446.551 3.860 0 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CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1S(=O)(=O)C(F)F 225549441 AKYDNGOBAARNJY-UHFFFAOYSA-N 444.308 3.810 0 50 IHAA CCNC(=O)c1cccc(NC(=O)CN2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)c1 225570705 CATMUMGIKRAMAC-QFIPXVFZSA-N 431.540 3.992 0 50 IHAA CCOc1cc(CN2CCC[C@H](N(C)c3ccc(C)cc3)C2)nc2nc(C(F)(F)F)nn12 784380633 OMVZUPAEXAZLIO-SFHVURJKSA-N 448.493 3.951 0 50 IHAA COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1cccc(OC)c1OC 717132 NSWGSDPDMCMKIV-INIZCTEOSA-N 437.492 3.978 0 50 IHAA Cc1ccc(N([C@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1C 1073095 VEQNKWAEAKUOAD-CQSZACIVSA-N 425.348 3.859 0 50 IHAA Cc1ccccc1CNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1099357 WFJMYFTVSLROJC-UHFFFAOYSA-N 434.867 3.750 0 50 IHAA COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 1144551 GBROQVVMUSEVJV-UHFFFAOYSA-N 430.457 3.653 0 50 IHAA O=C1C[C@H](Nc2ccc(I)cc2)C(=O)N1c1ccc(Cl)cc1 1195105 YLQAOEVQRLBQMB-AWEZNQCLSA-N 426.641 3.689 0 50 IHAA O=C(Nc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1 1212102 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Cc1nc(-c2cccc(-c3noc([C@@H]4CC(=O)N(c5ccc6c(c5)CCC6)C4)n3)c2)n[nH]1 762198041 ABUNSDMPQVALBH-LJQANCHMSA-N 426.480 3.839 0 50 IHAA C[C@H](CNC(=O)OCc1ccccc1)NC(=O)c1cc(COc2ccc(F)cc2F)on1 1875320536 SWNVUPHVPRPBCJ-CQSZACIVSA-N 445.422 3.577 0 50 IHAA O=C(NC1C[C@@H]2CC[C@H](C1)N2C1CC1)N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1 2325827395 FFYKDTWOBSTRPA-XAJVHEMHSA-N 436.522 3.737 0 50 IHAA COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)ccc3C)cc2C1=O 1208868 GHEBZMSDVYXXDE-UHFFFAOYSA-N 430.416 3.755 0 50 IHAA O=C(c1ccc(I)cc1)N1CCN(c2cccc(Cl)c2)CC1 2875820 QSSAIHARADDWDZ-UHFFFAOYSA-N 426.685 3.907 0 50 IHAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cnn(C(C)C)c3)CC2)c1 12440844 VRLUJGYTBHQUPU-UHFFFAOYSA-N 426.561 3.752 0 50 IHAA CN(Cc1ccccc1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 14947823 FUFJFLPYGLNIQS-RUZDIDTESA-N 427.548 3.703 0 50 IHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)[C@@H]2CCCN(C)C2)C3)cc1 14990492 PICGRHHWTZQRLR-XLIONFOSSA-N 442.943 3.555 0 50 IHAA 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O=C(C[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2 1076386 VSZXSKKACWLDCL-MDRWGITRSA-N 427.456 3.936 0 50 IHAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 1203915 JRWMAHHGQRQNEE-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA COc1ccccc1[C@H]1CN(CC(=O)N[C@@H](C)Cc2cccnc2)Cc2ccccc2O1 12159190 YGEIJQILLAQVCE-UQBPGWFLSA-N 431.536 3.773 0 50 IHAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C(=O)C2=CCCC2)CC3)c1 12245631 UPGGLWPNMFKHAC-QFIPXVFZSA-N 449.599 3.907 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2cn3ccsc3n2)C1)NCc1ccccc1Cl 12433660 WPLMFKFILGKYTG-HNNXBMFYSA-N 430.961 3.998 0 50 IHAA Cc1nc2ccc(C(=O)N3CCC[C@H](CCC(=O)N(C)CCc4ccccn4)C3)cc2[nH]1 12446971 TUYWIXYSJDKONO-LJQANCHMSA-N 433.556 3.600 0 50 IHAA CC(=O)c1ccc(C(=O)N2CC(=O)N(CC(C)C)C[C@@H](OCc3ccccc3F)C2)cc1 14531394 LFDNTMGKZRRKMU-JOCHJYFZSA-N 440.515 3.554 0 50 IHAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)COc1ccccc1 15075307 WEPSWFZGBPFCAX-NRFANRHFSA-N 427.564 3.507 0 50 IHAA 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C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@]4(O)[C@H]5C[C@H](O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@@H]4[C@@H]3CN2C1 242575053 NQGYOUYEGZOZBN-LJOQBQGRSA-N 431.661 3.678 0 50 IHAA biogenic Cc1ccc(CNC(=O)c2nnc(CN3CCC[C@H](Cc4ccc(O)cc4)C3)s2)cc1 1875317208 RQWNMZARFBRDAQ-HXUWFJFHSA-N 436.581 3.937 0 50 IHAA Cc1nc(-c2ccccc2NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCCC2)[nH]c1C 1875326930 LSVBLSVHMOYLDM-NRFANRHFSA-N 434.544 3.663 0 50 IHAA C[C@@H]1[C@H](NC(=O)c2cc(F)cc(C(F)F)c2)CCN1C(=O)c1cc2ccccc2c(=O)o1 2325839248 MTWKYTWWTMSCSB-KZULUSFZSA-N 444.409 3.903 0 50 IHAA CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc4c5c(cccc5c3)C(=O)NC4=O)cc12 2685324 PQCFAWJGDDEELI-UHFFFAOYSA-N 448.456 3.781 0 50 IHAA CCN(CC)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 2959966 VCMASQSBJNXFNV-UHFFFAOYSA-N 425.348 3.513 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1 12076507 QXINEBYSEBPHCZ-SANMLTNESA-N 436.552 3.590 0 50 IHAA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cccc(O)c3)CC2)C1=O 14748576 PFIRBHSOPSIKAN-UHFFFAOYSA-N 435.568 3.890 0 50 IHAA O=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(N3CCCC3=O)cc2)C1 14881634 YJXZZVYMKNRLFH-VWNXMTODSA-N 445.563 3.509 0 50 IHAA COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOCCOc1ccccc1C 15800544 FISZBCROSXSURQ-ZHZULCJRSA-N 428.510 3.617 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@H](N1CCOCC1)CC3 19852939 ATHHWKXSTOKQHE-MRXNPFEDSA-N 449.498 3.715 0 50 IHAA CN1CCC(N(C)Cc2cccc(OC[C@@H]3CCCN(C(=O)c4ccccn4)C3)c2)CC1 39362620 APGGZZQGPUPJEP-JOCHJYFZSA-N 436.600 3.539 0 50 IHAA Cc1ccccc1[C@H]1CCN(CCNC(=O)CC[C@]2(Cc3cccs3)CCC(=O)N2)C1 39380866 PWFMCVIMZMUDFZ-NBGIEHNGSA-N 439.625 3.634 0 50 IHAA COc1ccc(-c2nc(CN3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)cc1OC 55061035 SRGJOWHEBFESOS-UHFFFAOYSA-N 439.487 3.651 0 50 IHAA NC(=O)[C@@H]1CCCN1Cc1ccccc1NS(=O)(=O)c1csc2ccc(Cl)cc12 170617475 LFGKRVMFVOEIEX-KRWDZBQOSA-N 449.985 3.805 0 50 IHAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccc4cccnc4c3N1[C@H]2C(=O)C(C)(C)C 245254561 AFBKHIUFLLKDFT-UUIKUFGASA-N 431.536 3.834 0 50 IHAA C[C@@H]1c2ccccc2CCN1c1nnc(-c2nnc(O)c3ccccc23)n1C[C@H]1CCCO1 461181721 TZVTYYHGXVVZQM-SJLPKXTDSA-N 442.523 3.897 0 50 IHAA C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCNC(=O)[C@H]4Cc4nc5ccccc5o4)cc3c2C1 476853551 RHGSWLXPISBKGG-IVZQSRNASA-N 442.519 3.617 0 50 IHAA CN1CCN(c2ccc(CCNC(=O)N3CCC(c4nc5ccccc5o4)CC3)cc2)CC1 1875335616 YSJXVNLRQOQVKG-UHFFFAOYSA-N 447.583 3.711 0 50 IHAA CC(C)CC(=O)N[C@H](C(=O)N[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21)c1ccccc1 2325739290 FSDZBDPGLIHOKU-RXVVDRJESA-N 448.972 3.578 0 50 IHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 669437 UPKSLQMJDYCHOU-JTQLQIEISA-N 426.252 3.973 0 50 IHAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)c1 1061762 ZNCXEMXJQBMDTN-UHFFFAOYSA-N 440.974 3.864 0 50 IHAA Cc1cc(NC(=O)Cn2nc(C)c(I)c2C)ccc1Br 1430671 YHYZKEYSSSRQRX-UHFFFAOYSA-N 448.102 3.814 0 50 IHAA COc1ccc(/C=C(/NC(=O)c2ccccc2OC)C(=O)Nc2cccc(C(=O)O)c2)cc1 2115926 UNSPQDZXMSUGOR-KGENOOAVSA-N 446.459 3.812 0 50 IHAA biogenic CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1ccc(OCc2ccccc2)cc1 2880758 WKFYFZLJYYGVJF-UHFFFAOYSA-N 446.475 3.949 0 50 IHAA CCOc1cccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccc(F)cc2)c1 9428334 GHLJODWTGTTZGZ-FQEVSTJZSA-N 443.544 3.613 0 50 IHAA Cc1cc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)n(C)n1 11820649 FENBTIWJJPGAFB-UHFFFAOYSA-N 431.584 3.987 0 50 IHAA COC[C@H]1CCCN(C(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)C1 11871794 SBPMZDQYLVOSAL-NRFANRHFSA-N 446.551 3.861 0 50 IHAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnsn2)CC1 12159983 RTBYRSXMZYICCL-FQEVSTJZSA-N 440.594 3.835 0 50 IHAA O=C(CCc1ccccn1)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12305588 FBXVPCKDSXBDBT-SFHVURJKSA-N 425.960 3.754 0 50 IHAA COc1cccc(COC(=O)c2ccc(-n3nnnc3Cc3cccc(OC)c3)cc2)c1 12371575 ARMVVQPTHPIJLT-UHFFFAOYSA-N 430.464 3.627 0 50 IHAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)CCC4=NNC(=O)CC4)C3)c2)c1 12442719 FESLBSVFOUWLOK-NRFANRHFSA-N 446.551 3.885 0 50 IHAA O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Cl)c1 97759515 SQGWDFGUZLEQRG-SFHVURJKSA-N 437.849 3.813 0 50 IHAA COc1ncccc1C(=O)OC1CCN(CCOc2cccc(Br)c2)CC1 170609424 KTXVROAFDTYPFT-UHFFFAOYSA-N 435.318 3.553 0 50 IHAA CCC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3nnc(N(C)C)o3)cc2)c1 225465123 YWTQVHKKXBGFNB-UHFFFAOYSA-N 434.905 3.850 0 50 IHAA O=C(NC1CCCCC1)c1c(N2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)sc2c1CCCCC2 225657085 SPZBOZXUDXQQSR-YKCBXCCJSA-N 442.581 3.746 0 50 IHAA COC(=O)[C@@]1(N(Cc2ccccc2)C(=O)Cc2nc(-c3ccsc3)oc2C)CCOC1 328589929 SZKXZVAESVQHDR-HSZRJFAPSA-N 440.521 3.615 0 50 IHAA Cc1cc(O)c(NC(=S)NC(=O)c2cccc(I)c2)cc1C 1183276 JFYOGRUUBLRGBI-UHFFFAOYSA-N 426.279 3.740 0 50 IHAA Cn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccnc1 2337147 DUJBMXLIDAVUGC-UHFFFAOYSA-N 440.273 3.649 0 50 IHAA Cc1cc(NC(=O)CSc2nc3c(c(=O)n2CCc2ccccc2)S[C@@H](C)C3)no1 6530337 QLBIHRUXZVEWEY-AWEZNQCLSA-N 442.566 3.550 0 50 IHAA CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(OC)c(OC)c1 9263312 BKFFRNKCWDNYTC-UHFFFAOYSA-N 440.525 3.916 0 50 IHAA COCCNC(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 11881690 IYUNRVPWNIBYDT-UHFFFAOYSA-N 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IHAA biogenic CSc1ccc2cc(CNC[C@H]3COc4ccccc4O3)c(N3CCOCC3)nc2c1 299794106 JHJRVWAXUYBJMN-IBGZPJMESA-N 437.565 3.723 0 50 IHAA FC(F)(F)c1nc(N2CCO[C@H](c3cccc(Br)c3)C2)c2nc[nH]c2n1 302891306 PONFTJZMFHCTPL-NSHDSACASA-N 428.212 3.712 0 50 IHAA O=c1c(C(F)(F)F)cc(C2CC2)nn1CCCn1nc(C2CC2)cc(C(F)(F)F)c1=O 917569397 UKJQEILUYHVZRY-UHFFFAOYSA-N 448.367 3.683 0 50 IHAA CCOc1cc(/C=C/C(N)=O)cc(I)c1OCc1cccc(F)c1 1776111344 QHBDCJPYRDOIOQ-VOTSOKGWSA-N 441.240 3.907 0 50 IHAA CC[C@]1(C(F)(F)F)CN(c2nnc(-c3ccc(OC)cc3OC)n2CC2CC2)CCO1 2325840050 NDMBGDVQVKBACW-HXUWFJFHSA-N 440.466 3.920 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 622918 IRCOATLRBMKZPF-MUMAZLPKSA-N 444.965 3.513 0 50 IHAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(OC)ccc2OC)cc1 845567 WZUJQHSSOFNAQW-HXUWFJFHSA-N 427.526 3.534 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1cc2ccccc2oc1=O 1053551 UJUPOYXFZFUIGY-UHFFFAOYSA-N 446.484 3.797 0 50 IHAA O=C(CSc1ncc(-c2ccccc2)nn1)Nc1ccc(I)cc1 1117027 LLGFUJRGYGBBEK-UHFFFAOYSA-N 448.289 3.874 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](OC)c3ccccc3)cc2)cc1 1135594 FDBASNDUCJANNZ-NRFANRHFSA-N 426.494 3.822 0 50 IHAA CCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC 2502913 ZWPLEMVRLDGJTJ-HXUWFJFHSA-N 432.542 3.943 0 50 IHAA CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1 2759899 PUXDCTHJHMWUQB-UHFFFAOYSA-N 439.249 3.828 0 50 IHAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cccc4c3OCO4)CC2)c1 11661218 YYFUJJVWTKVPRW-UHFFFAOYSA-N 438.524 3.703 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cc(C3CC3)on2)CC1)c1ccccc1 11844360 VOMOTTBDZZTLAR-QFIPXVFZSA-N 449.511 3.552 0 50 IHAA CCOc1ccccc1CN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)N1CCOCC1 11880965 OHGZCJBXFZCMNM-YADHBBJMSA-N 444.572 3.818 0 50 IHAA COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)CCCc2ccccc2)C3)nc1 11972944 DQWOJRIEYHVYMH-OAQYLSRUSA-N 430.504 3.978 0 50 IHAA CO[C@H](c1ccc2c(c1)CN(C(=O)c1ccc(-n3cnnn3)cc1)CCO2)C1CCCCC1 12098802 SJECJEIINPUPTG-DEOSSOPVSA-N 447.539 3.965 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2cccc(F)c2F)C1 14981519 ZFSFPEGPKLNWKJ-IBGZPJMESA-N 445.554 3.889 0 50 IHAA COc1ccc(/C=C/C(=O)N2C[C@@H](C)N(C(=O)/C=C/c3ccc(OC)cc3)C[C@@H]2C)cc1 17780132 QCJLCFDQRHLDBA-QSTZRFFUSA-N 434.536 3.878 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)CCn2ccc3ccccc32)n1Cc1ccccc1 19788033 DYZNMUMLKYLEEA-UHFFFAOYSA-N 436.581 3.812 0 50 IHAA CN1CCCN(C(=O)c2nc3sccn3c2CNCc2cc3ccccc3s2)CC1 19791259 NNYUWPVHCHTMBB-UHFFFAOYSA-N 439.610 3.678 0 50 IHAA CC(C)(C)C(=O)Nc1ccncc1C(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1 170595205 MVYPPLVKFOEXJS-AWEZNQCLSA-N 443.935 3.606 0 50 IHAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)C(=O)N(C)CC(F)(F)F 170609811 ZTJOXRSNENSKSQ-TXEJJXNPSA-N 433.858 3.702 0 50 IHAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2OC)CC1 170615024 REQFSQPEMMSFAC-UHFFFAOYSA-N 432.586 3.902 0 50 IHAA COc1cccc([C@H](C)N[C@H](C)C(=O)NCCC2=CCN(C(=O)OC(C)(C)C)CC2)c1 225467088 HKEUMLVRKAYWLK-ZWKOTPCHSA-N 431.577 3.808 0 50 IHAA COC(=O)c1ccc2c(=O)[nH]c(CN3CCCCC[C@@H]3C[C@@H](O)c3cccs3)nc2c1 229427957 JFWBUTWWHRXCOZ-VQIMIIECSA-N 441.553 3.640 0 50 IHAA COc1ccc([C@@H](NC(=O)CC[C@@H]2N=C(O)N(c3ccc(OC)cc3)C2=O)C(C)C)cc1 252494099 NKUGFASIDMSWML-UNMCSNQZSA-N 439.512 3.627 0 50 IHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1C1Cc2ccccc2C1 299771675 VWMWLTNLNHIUFA-GJZUVCINSA-N 440.543 3.867 0 50 IHAA Cc1cc(N2CCC[C@@H](NC(=O)c3csc(NC4CC4)n3)C2=O)ccc1Br 1447379589 FLKLUXJIWBMWLR-OAHLLOKOSA-N 449.374 3.714 0 50 IHAA O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1-c1nc2ccc(Cl)cc2[nH]1 1857531560 ROLKXKPEXIHFHU-GETUCHRZSA-N 446.894 3.629 0 50 IHAA C[C@H](CC(=O)Nc1ccccc1)NC(=O)N1CCn2c(nnc2-c2ccc(Cl)cc2)C1 1875351897 MWMPWGKMTFMELV-OAHLLOKOSA-N 438.919 3.541 0 50 IHAA CCc1ncnc(N2Cc3ccccc3C[C@@H]2CNC(=O)c2c(C)ccc3n[nH]cc23)c1F 1875358980 PIDSNDFUXCRCGG-GOSISDBHSA-N 444.514 3.724 0 50 IHAA Cc1nonc1C(=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 12056942 KDJOYHTZOGLYQX-UHFFFAOYSA-N 430.509 3.700 0 50 IHAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 12149528 GBFZMKRESOWEKO-HSZRJFAPSA-N 443.551 3.625 0 50 IHAA COc1ncccc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12761542 UNNSDFCWIHNGGU-NRFANRHFSA-N 441.547 3.763 0 50 IHAA COc1cccc(CN2CCN(Cc3nc(-c4cccs4)oc3C)C[C@H]2CCO)c1 36385797 AMRRSPNTQQKCEX-LJQANCHMSA-N 427.570 3.789 0 50 IHAA Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)nc(Nc2cccc(C(F)(F)F)c2)n1 54147114 SNDUJQSCXNOOKW-UHFFFAOYSA-N 447.440 3.678 0 50 IHAA O=C(N[C@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccc(Br)cc1 169754064 IUMTVQZRFIVOEV-KRWDZBQOSA-N 429.293 3.987 0 50 IHAA O=C(Cc1ccc(F)cc1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777542 RPPBBCSFOYIXNL-UHFFFAOYSA-N 432.459 3.540 0 50 IHAA COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)cc1)c1c(O)n2ccccc2nc1=O 205977034 KLZPYQQZRLGSLE-NRFANRHFSA-N 444.487 3.717 0 50 IHAA C[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)N1CCOCC1 229881683 KGGKQXXXUWSSQX-ZDJNHPEVSA-N 441.483 3.590 0 50 IHAA COC(=O)[C@@]12[C@H]3[C@@H]4CCC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@H](CC[C@H]6[C@]1(O)[C@]54COc1ccccc1)[C@H]32 247852335 SADGSCBNNOBNKL-MHXFVCFPSA-N 432.560 3.780 0 50 IHAA Cc1ccc(-n2nc(C(=O)N3C[C@H](C)O[C@@]4(CCO[C@@H](C)C4)C3)c3c2CCC3)c(F)c1 431270297 QIFNEPYZICRNOS-WOGXIUBCSA-N 427.520 3.607 0 50 IHAA Cc1n[nH]cc1-c1nnc(NC(=O)NC(C)(C)COc2ccc(C(F)(F)F)cn2)s1 445004841 QDRJRBUGDRLNRX-UHFFFAOYSA-N 441.439 3.630 0 50 IHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3cccnc3)C[C@@H]21 2100532971 PUTDZSOOXRSLFC-LEWJYISDSA-N 445.519 3.619 0 50 IHAA CCOC(=O)c1nc(=N[C@@H](C)Cc2c[nH]c3cc(F)c(F)cc23)c(Br)c[nH]1 2325862037 GXRNFGGRMZSZGY-VIFPVBQESA-N 439.260 3.640 0 50 IHAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@H](C)CC)cc(Br)c1O 1170937 ONBLJPMYJKPZAU-PSLIRLAXSA-N 427.295 3.523 0 50 IHAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)c(Cl)c1)c1ccccc1 3105095 WZOLLYHOWOEBTH-OAHLLOKOSA-N 448.928 3.668 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)n1 4130676 ZTYRTERFXYSEDL-UHFFFAOYSA-N 426.542 3.741 0 50 IHAA CC(=O)N1CCC(N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)CC1 12072399 ODGHDUVSUOMUIG-DEOSSOPVSA-N 431.596 3.530 0 50 IHAA O=C(NC[C@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)O1)[C@@H]1CCCO1 14879160 MZBDLDWGPWRXOH-MOPGFXCFSA-N 426.479 3.514 0 50 IHAA CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C)C1=O 14881504 WTZMXHFTCCXCPV-NRFANRHFSA-N 436.405 3.520 0 50 IHAA O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2cccc(Br)c2)CC1 17099713 RWXLGYMBQXAPMH-UHFFFAOYSA-N 435.796 3.671 0 50 IHAA CC[C@H](C(=O)NCCn1nc(C(F)(F)F)cc1C)n1nc(C(F)(F)F)c2c1CCC2 20607553 NARDEHODFMAQKT-GFCCVEGCSA-N 437.388 3.682 0 50 IHAA COc1ccccc1[C@@H]1CN(CC(=O)N[C@@H](C)Cc2cccnc2)Cc2ccccc2O1 39420648 YGEIJQILLAQVCE-DFBJGRDBSA-N 431.536 3.773 0 50 IHAA COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 97756752 JRBWYOFCHSUGOQ-FQEVSTJZSA-N 440.496 3.591 0 50 IHAA COC(=O)c1ccccc1-n1ncc(N[C@@H](C)c2ccc3c(c2)OCO3)c(Cl)c1=O 170649154 ODXZLQBRSCMAME-LBPRGKRZSA-N 427.844 3.574 0 50 IHAA C[C@@H]1CC[C@H](C(=O)OCc2ccc(Br)cc2COC(=O)[C@H]2CC[C@@H](C)O2)O1 252500080 SMVFDYNPKAIUFG-XHSVMWQWSA-N 441.318 3.671 0 50 IHAA CN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1ccccc1-n1cnc2ccccc2c1=O 299754354 CITZPTFMUNOEFX-XXBNENTESA-N 430.552 3.722 0 50 IHAA biogenic CCCCN(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 299757181 IVWMYVLONUCLRQ-UHFFFAOYSA-N 427.564 3.877 0 50 IHAA COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)[C@H]1C[C@]13CCCc1ccccc13)CC2 432007064 LXUAQZJKURPLBU-SWYRRKHMSA-N 435.520 3.899 0 50 IHAA O=C(NC1CCN(C(=O)c2ccccc2F)CC1)NC1[C@H]2CC[C@H]1Cc1ccccc1C2 478864272 IZSQSLKVYPLHJY-PMACEKPBSA-N 435.543 3.923 0 50 IHAA COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N[C@H](C)c1c(C)nn(C)c1C 1704302831 BZTZIDRGEFPTAI-GFCCVEGCSA-N 431.924 3.895 0 50 IHAA COc1ccc2nc(C(F)(F)F)[nH]c(=N[C@@H](C)c3ccc(OCCO)c(OC)c3)c2c1 1875258820 YZAROEFAVGNHKO-LBPRGKRZSA-N 437.418 3.632 0 50 IHAA c1cnc(-c2nc(NC[C@H]3CC4(CCNCC4)CO3)c3c4c(sc3n2)CCCC4)cn1 1875334593 WGSCMFXYDCSAEW-OAHLLOKOSA-N 436.585 3.598 0 50 IHAA O=C(NCc1ccccn1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 9410987 MDRYMFTVWPUVFC-KDOFPFPSSA-N 445.401 3.597 0 50 IHAA COc1ccc([C@H]2N(C(=O)c3ccccc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 9968845 MAEONWVCRHXAAP-QHCPKHFHSA-N 436.533 3.849 0 50 IHAA CCCc1nc2cccnc2n1C1CCN(C(=O)[C@@H](C)c2n[nH]c(=O)c3ccccc23)CC1 11784613 HJJPZPWEJZIOCL-INIZCTEOSA-N 444.539 3.588 0 50 IHAA CCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](OCc3ccccc3)C2)(c2ccccc2C)C1=O 12099766 OXLBUSSSXMBALD-CUNXSJBXSA-N 448.563 3.610 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCC(=O)N(Cc3ccc(F)c(F)c3)CC2)CC1 12247705 AGVGWSCDJZBCKI-IBGZPJMESA-N 429.511 3.677 0 50 IHAA Cn1ccnc1SCCNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 12446862 VFKYILSAPRQVLW-UHFFFAOYSA-N 445.976 3.768 0 50 IHAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccco3)CC2)N1CCc1ccccc1 14744812 XCMIDUAMXDXSAI-UHFFFAOYSA-N 444.535 3.716 0 50 IHAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)[C@@H]3CC(Cc4ccc5c(c4)OCO5)=NO3)c2)n1 14986505 MGRMYYLINJOPRW-DEOSSOPVSA-N 446.507 3.564 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1cccc(C(F)(F)F)c1 15835761 RHCDXODGICJOJV-UHFFFAOYSA-N 446.516 3.521 0 50 IHAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(CCO)cc3)cc2)C1 19646518 VRZIJZYLGPQGSE-IAGOWNOFSA-N 447.626 3.697 0 50 IHAA COc1cccc(CNCc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)nc3ccc(Cl)cn23)c1 20211145 SFKXCWREBLLZKP-IYBDPMFKSA-N 442.947 3.536 0 50 IHAA Cn1nc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c2ccccc21 169753020 BPUKAEJDRNTSIF-UHFFFAOYSA-N 434.931 3.969 0 50 IHAA CCOC(=O)[C@@H]1CCN(C(=O)c2cccc(CN3C(=O)CSC3=O)c2)c2ccccc21 170602925 WFOHHARRCJNGGJ-GOSISDBHSA-N 438.505 3.579 0 50 IHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(CCCC(F)(F)F)CC2)[C@H]1OCCOC 299775398 JDFCLQJCZQDODU-RTWAWAEBSA-N 442.522 3.975 0 50 IHAA O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)[C@H]1CCCCN1Cc1ccncc1 1318461813 BYAAXXZNYOMMLQ-JOCHJYFZSA-N 427.976 3.954 0 50 IHAA COc1ccc([S@](=O)N2CCC[C@H]2C(=O)Nc2ccc(OCC(F)(F)F)cc2)cc1 1857528547 QQWSWJZZAZEHBT-PBYQXAPXSA-N 442.459 3.762 0 50 IHAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1-c1nc2ccc(Cl)cc2[nH]1 1857531561 ROLKXKPEXIHFHU-SPDQCEQOSA-N 446.894 3.629 0 50 IHAA O=C(NCC1(c2ccncc2)CCCC1)c1cnc2sc(Cc3ccccc3)cn2c1=O 1875257235 CIIGUIGNRORNCS-UHFFFAOYSA-N 444.560 3.984 0 50 IHAA O=C(Nc1cncc2cc(CN3CC4(CNC4)C3)ccc12)[C@H]1CCOc2ccc(Cl)cc21 2325821185 PUBHXVXXNHSPKG-FQEVSTJZSA-N 448.954 3.798 0 50 IHAA Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 2828965 SJWBQWLPKMFBKI-PLJYQOKSSA-N 428.488 3.578 0 50 IHAA COc1cc(C=O)ccc1OCC(=O)Nc1c(C)cc(I)cc1C 2862111 FVUJTQWRTMSYBQ-UHFFFAOYSA-N 439.249 3.747 0 50 IHAA COc1cc2nc(-c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)oc(=O)c2cc1OC 2942612 CCTKIUSXPHBHMD-UHFFFAOYSA-N 428.400 3.673 0 50 IHAA O=C(Nc1ccc(I)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 3072842 HCHSUFZHGMFPEP-NSHDSACASA-N 440.668 3.936 0 50 IHAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C2=C(C)OCCO2)c1OC 11933755 AVWFZXAUXWAFKJ-JOCHJYFZSA-N 434.492 3.938 0 50 IHAA Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)C[C@H](c1ccccc1)c1ccco1)C2 14744090 SMAZMYASDMWGJS-HXUWFJFHSA-N 446.551 3.792 0 50 IHAA Cc1ccc(CN(C)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1 14998754 LZWYTGJQOOIVBO-UHFFFAOYSA-N 438.597 3.751 0 50 IHAA Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N4CCN(c5ccccc5C)CC4)C3)[nH]n2)o1 42926081 WEHXLTOWGCQJRT-HXUWFJFHSA-N 433.556 3.713 0 50 IHAA COc1cc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)cc2=O)cc(OC)c1OC 169752822 WVOFTNMZEPLZDX-UHFFFAOYSA-N 443.887 3.537 0 50 IHAA COCCn1ccc2c(OCC(=O)N3CCc4[nH]c5ccc(OC)cc5c4C3)cccc21 263585407 IFYNQKRVOQTTKO-UHFFFAOYSA-N 433.508 3.741 0 50 IHAA biogenic COc1ccccc1C(=O)N1CCN(C(=O)c2cc(C[C@H](C)c3ccccc3)no2)CC1 299771025 RCJLXQWHAAJNAB-SFHVURJKSA-N 433.508 3.628 0 50 IHAA Cc1nc([C@H](NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c2ccccc2OC(F)(F)F)no1 1875258036 VFVOOCCDQOPLIE-PDSMFRHLSA-N 449.385 3.711 0 50 IHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1OC 844978 JRGHRLVWXOQJGK-UHFFFAOYSA-N 446.385 3.955 0 50 IHAA Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1 1071998 RIFQIPVOGIMLGY-UHFFFAOYSA-N 436.566 3.808 0 50 IHAA CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1 2870583 HCMAZHZZAUZOQH-QFIPXVFZSA-N 447.457 3.767 0 50 IHAA Cc1cc(N2CCN(c3nc(N4CCOCC4)nc4ccccc34)CC2)c2ccccc2n1 4258710 LESDLCWOPPOKFO-UHFFFAOYSA-N 440.551 3.650 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1F 8610158 FIOWERHXQQVUAU-UHFFFAOYSA-N 428.489 3.692 0 50 IHAA O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2ccc(F)cc2)CC1 10054984 ITUMKZUMRMJZJL-UHFFFAOYSA-N 445.541 3.650 0 50 IHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCc1ccccc1Cl)C2)c1ccco1 11963195 GNDHULRXSFYIME-ZDUSSCGKSA-N 443.912 3.746 0 50 IHAA O=C(CCc1ccccn1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12305590 FBXVPCKDSXBDBT-GOSISDBHSA-N 425.960 3.754 0 50 IHAA Cc1ccsc1CN1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccc2)C1 14732576 IYJHSFFSELNJJU-JOCHJYFZSA-N 428.598 3.713 0 50 IHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3nccs3)CC2)N1Cc1ccccc1 14744444 KTYSIKZKZJJXKM-UHFFFAOYSA-N 447.564 3.537 0 50 IHAA CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 36007455 AFSPNXODNKPBQB-UHFFFAOYSA-N 449.985 3.743 0 50 IHAA COc1ccc(N2C(=O)C[C@H](Nc3ccc(Cc4nc5ccccc5[nH]4)cc3)C2=O)cc1 100155894 QWFAKRHXYUNBOX-QFIPXVFZSA-N 426.476 3.906 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118912569 WVULKSPCQVQLCU-UXISXXJSSA-N 449.632 3.594 0 50 IHAA COc1ccc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(C)cc3C)C4)n2)cc1OC 169758521 FGHGWNLWLQQJIP-HXUWFJFHSA-N 433.468 3.901 0 50 IHAA Cc1ccccc1[C@@H]1CN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)[C@@H](C)CO1 170640524 CMGVEGHGRCXSIE-DJJJIMSYSA-N 447.318 3.886 0 50 IHAA Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(C)ccc2C(=O)c2ccccc2)cc1 225509616 PATJDWSNCUBPLZ-UHFFFAOYSA-N 436.533 3.842 0 50 IHAA CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c12 238924119 RCJINVKJESWGOW-QAQDUYKDSA-N 429.513 3.830 0 50 IHAA biogenic COC(=O)[C@]12[C@H]3[C@@H]4CCC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@H](CC[C@H]6[C@]1(O)[C@]54COc1ccccc1)[C@H]32 257358177 SADGSCBNNOBNKL-HVIFAXCRSA-N 432.560 3.780 0 50 IHAA NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)N2CCC[C@H](c3cc4ccccc4[nH]3)C2)c1 775523759 OBEAMGUGSONDMP-ZDUSSCGKSA-N 435.908 3.628 0 50 IHAA NC(=O)c1ccc(OCCCN2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc1 1704299923 VCGPGWCFBHABNH-MHZLTWQESA-N 442.563 3.991 0 50 IHAA CC(C)c1ccc(-c2nc(CC(=O)N[C@]3(C(N)=O)CCOc4ccccc43)cs2)cc1 1875264736 HDMIFDZTPBNSJM-XMMPIXPASA-N 435.549 3.756 0 50 IHAA CCc1ccc(CNC(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c(F)c1 1875301392 ICLQXMSQQFMORG-GOSISDBHSA-N 439.409 3.891 0 50 IHAA CCc1c(C)sc(NC(=S)NNC(=S)Nc2ccc(F)cc2F)c1C(=O)OC 2853391 QCHQFBQVJYQVDT-UHFFFAOYSA-N 444.554 3.872 0 50 IHAA CC(C)CNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 2975686 GUGLQFUMNGJVQK-UHFFFAOYSA-N 429.369 3.957 0 50 IHAA CCN(CC)C(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 2998753 MHKAVFYJAOUDIR-UHFFFAOYSA-N 431.396 3.641 0 50 IHAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3cc(CC(C)C)nc(C)n3)C2)cc1OC 11715960 ATMLQFMZOQNGHA-SFHVURJKSA-N 425.529 3.736 0 50 IHAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(C[C@H](C)CCC=C(C)C)CC2 12053847 SKFACZDQCYOVSO-LJQANCHMSA-N 441.572 3.621 0 50 IHAA COCCNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cc(C)ccc1C 12242390 LFXOUVWYSKQJCK-UGKGYDQZSA-N 438.597 3.678 0 50 IHAA Cn1c2c(cc(-c3ccccc3Cl)c1=O)CN(C(=O)CSc1ccccn1)CC2 14746230 VWSRLJXBJVXKBY-UHFFFAOYSA-N 425.941 3.778 0 50 IHAA NC(=O)c1ccc(Cl)c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18007787 VEFLTSBQTBQFBM-JQBYJRRVSA-N 428.875 3.836 0 50 IHAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 19359930 OUQYUAHKJVNISO-XMMPIXPASA-N 443.522 3.865 0 50 IHAA Cc1cccc(-c2oc(C)nc2C(=O)Nc2cnn(Cc3nc(C(C)(F)F)co3)n2)c1 116890808 PBTWPEDVIMHJEO-UHFFFAOYSA-N 428.399 3.950 0 50 IHAA in-vitro C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@H]3Cc4ccccc43)ccc2Cl)C1 252515586 LYIOOPDGRUXPSP-MAUKXSAKSA-N 432.973 3.830 0 50 IHAA COC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 253630269 UFLGBWVTNSPCFH-GVWLRFCXSA-N 442.984 3.527 0 50 IHAA O=C1CC/C(=C(/O)Nc2ccc(Oc3ccccc3)cc2)N=[N+]1[C@H]1CCS(=O)(=O)C1 334159190 YUTMJEAJZSJRLG-INIZCTEOSA-O 428.490 3.590 0 50 IHAA O=C(NC[C@H]1CCCO1)Nc1ccc(NC(=O)N(CCO)[C@H]2CCc3ccccc32)cc1 443904477 GBASOUFNHINNKY-IRLDBZIGSA-N 438.528 3.501 0 50 IHAA C[C@@]1(c2cccc(C(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)c2)NC(=O)NC1=O 493388195 RDKZXHLXFDSOQM-NVQXNPDNSA-N 425.488 3.529 0 50 IHAA O=C(NC[C@H]1CCCN1C(=O)[C@@H]1C[C@]12CCc1ccccc12)[C@@H]1C[C@]12CCc1ccccc12 772819753 VHZZGEUIRPGMQV-WKNYQELXSA-N 440.587 3.902 0 50 IHAA Cc1cc([C@@H](OC(=O)C[C@H]2CCS(=O)(=O)C2)C(F)(F)F)ccc1Br 792139497 QANVFSOPXRMPFV-QMTHXVAHSA-N 429.254 3.729 0 50 IHAA CC(=O)Oc1cc(-c2nc3ccccc3c(=O)o2)cc(-c2nc3ccccc3c(=O)o2)c1 832882 MESVXXFKBONCOI-UHFFFAOYSA-N 426.384 3.949 0 50 IHAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 1147823 WIJJFFFODLVYCY-UHFFFAOYSA-N 441.484 3.618 0 50 IHAA CCOc1ccc(N([C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 1161414 LGIMCBFURJHBGV-CYBMUJFWSA-N 430.448 3.897 0 50 IHAA O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1773689 VBRXLRRLQYJRBK-UHFFFAOYSA-N 446.916 3.729 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cnccn1 2264518 RGPWGKYHDOYKQL-UHFFFAOYSA-N 433.335 3.557 0 50 IHAA CCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCC(=O)O)Nc1ccccc1-2 9601860 KUQTVJNFPMJKGE-LJQANCHMSA-N 440.481 3.626 0 50 IHAA O=C(CSCCSCC(=O)Nc1ccc(Cl)cn1)Nc1ccc(Cl)cn1 9805704 DFWVULANNMKMPE-UHFFFAOYSA-N 431.370 3.827 0 50 IHAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC3)n1 11786867 BYEXBPYTMBDDQJ-LAUBAEHRSA-N 441.959 3.756 0 50 IHAA CC[C@@H]1CN(CC(=O)N[C@@H](CCn2ccnc2)c2ccccc2)Cc2cc(OC)ccc2O1 11882460 ZPTQZFPBKZKEIH-VWNXMTODSA-N 448.567 3.813 0 50 IHAA COc1cc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2F)cc(OC)c1OC 11934496 VLDXHWXPIYVRSQ-QGZVFWFLSA-N 425.460 3.845 0 50 IHAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1CC1(c2ccccc2)CCOCC1 12039258 MMRQXSHZZFODLC-QHCPKHFHSA-N 440.559 3.924 0 50 IHAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)Cn1c(=O)oc2ccccc21 12112159 FYDDCNLDUCVPPF-SFHVURJKSA-N 430.508 3.919 0 50 IHAA CC(=O)O[C@@H]1[C@H](c2ccoc(=O)c2)[C@]2(C)CC[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]43C)[C@]23O[C@H]13 26976823 BNZAGRNEEMGADQ-WWZQYRDNSA-N 442.552 3.800 0 50 IHAA CC(=O)Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@H]12 137433189 YKXHUDXDHCUGIF-XCHBFRLNSA-N 428.481 3.582 0 50 IHAA biogenic C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H]3Cc4ccccc43)ccc2Cl)C1 170627057 LYIOOPDGRUXPSP-QAPCUYQASA-N 432.973 3.830 0 50 IHAA CCC[C@H]1CCc2nc(NC(=O)[C@@](C)(O)Cn3ccc4sccc4c3=O)sc2C1 225443638 JCRSPHFXJZBRLU-ZSEKCTLFSA-N 431.583 3.814 0 50 IHAA CCN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@H]2C1 245325971 IIWDOUYSHMKYQW-XXBNENTESA-N 438.915 3.516 0 50 IHAA C[C@H](NC(=O)c1cccc(OCc2cn3ccccc3n2)c1)C1(N2CCOCC2)CCCC1 461554072 HIHZRUSBWNFOJC-FQEVSTJZSA-N 448.567 3.677 0 50 IHAA Cc1ccc(C)c(OCCc2nnc(NC(=O)[C@H]3CC(=O)N(C4CCCC4)C3)s2)c1 1506425773 DIWLHAXYXXBPAJ-INIZCTEOSA-N 428.558 3.506 0 50 IHAA Cc1ncc2c(n1)[C@]1(CCCN(Cc3cc4ccccc4nc3N3CCOCC3)C1)CC2 1704315945 FVOQPIVDQOLQIR-AREMUKBSSA-N 429.568 3.650 0 50 IHAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@H]2[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 1772492410 HDZKDZSVQGOTFN-STMVPXLDSA-N 435.483 3.644 0 50 IHAA CC(C)[C@H]1CC[C@H](C(=O)NC2CC3(CCCN(c4ccc(S(C)(=O)=O)cn4)C3)C2)CC1 1875337599 ANWQXAOWDVXNSP-LYQXOPIESA-N 447.645 3.813 0 50 IHAA O=C(NC1CCCCC1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389364 MGIIWWCLXRWJAY-MRXNPFEDSA-N 434.466 3.768 0 50 IHAA CCc1cc(O)nc(-c2ccc(N3CC[C@H](N(C)Cc4ccc(F)c(F)c4)C3)nc2)n1 2325871702 VSWITKKPORMWEM-SFHVURJKSA-N 425.483 3.796 0 50 IHAA CCOC1CC2(C1)C[C@@H]2C(=O)N1CCC([S@@](C)(=O)=NC(=O)[C@H]2CCC(C)(C)C2)CC1 2332239025 UGVZGUIKRDRHEJ-OPLDVAGZSA-N 438.634 3.633 0 50 IHAA CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(C)c(C)c2c1=O 1058086 OLRFGEMGMJJNEY-UHFFFAOYSA-N 431.539 3.597 0 50 IHAA Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(Br)cc1 1143621 VJDHIBIBYDRWEO-UHFFFAOYSA-N 431.359 3.696 0 50 IHAA COc1ccc(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 2979543 WBHFDUUHVGURFX-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA COc1ccc(NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Br)cc3)S2)cc1 9058574 WCLXRYKKAYWDDW-HNNXBMFYSA-N 434.315 3.896 0 50 IHAA COC(=O)CCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12074217 AJGOFJMNQQAAER-LJQANCHMSA-N 433.508 3.965 0 50 IHAA CSc1ccc(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc(NC(C)=O)c3)C2)cc1 15075818 XQTNTFPFEIQJLS-KRWDZBQOSA-N 432.567 3.651 0 50 IHAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCNC(=O)[C@@H]1c1ccc(F)cc1 15077183 GWUZMCPLKBUZHZ-FQEVSTJZSA-N 443.862 3.844 0 50 IHAA O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCOCC1 15919264 WFNGHWRGBPTGQL-UHFFFAOYSA-N 449.370 3.793 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)CCc2ccccc2)n1CCCc1ccccc1 20598685 VLVBLXSZILDTQI-UHFFFAOYSA-N 425.598 3.984 0 50 IHAA COC(=O)c1ccc(CNC(=O)CN2Cc3ccccc3O[C@@H](c3ccccc3F)C2)cc1 39485461 FSGKFVDRLDUJQL-XMMPIXPASA-N 448.494 3.864 0 50 IHAA CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(=N)N(c3ccc(CC)cc3)C2=O)cc1 170623896 MDKVWEDSOGHXPJ-GOSISDBHSA-N 425.510 3.838 0 50 IHAA Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)[C@@H](C)c1ccccc1Br 195733113 ANGWYLVJCFDYSZ-ZDUSSCGKSA-N 446.388 3.543 0 50 IHAA C[C@@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2n1C 248025084 JFMBNMQKKYSBCK-CQSZACIVSA-N 446.960 3.648 0 50 IHAA Cc1nc(COc2ccc(F)cc2)sc1C(=O)N(C)c1ncc(Br)cn1 408517007 KZHLGTLTRYXFCX-UHFFFAOYSA-N 437.294 3.999 0 50 IHAA O=C(CN(Cc1ccco1)c1cccc(Cl)c1)NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53 427993175 DEMKSBZJSNUIQE-HFCIYWKRSA-N 438.955 3.565 0 50 IHAA Cc1nnsc1C(=O)N1CCC(c2nc(-c3ccccc3Br)no2)CC1 490127443 VQDPYLNCWKICQK-UHFFFAOYSA-N 434.319 3.679 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N[C@@H](C)[C@H](O)c2cccc(F)c2)CC1 771740523 IKRYBTGKVFIEJK-QKKBWIMNSA-N 448.922 3.578 0 50 IHAA Cc1ccc(C(=O)N2[C@H]3CC[C@@H]2C[C@]3(Cc2ccccc2)C(=O)NCc2cnn(C)c2)s1 1704326416 CWXHNOHVXLVMFN-KJWPAHLWSA-N 448.592 3.712 0 50 IHAA Cc1cc(Cl)nc(C(=O)N=[S@@](C)(=O)C2CCN(c3cc(C4CC4)ncn3)CC2)c1 2325886345 ORZDWVCUSOKHKJ-LJAQVGFWSA-N 433.965 3.618 0 50 IHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCSCC4)cc3N2)cc1 866424 MYSSZSBGYFKEBC-ZBFHGGJFSA-N 426.464 3.741 0 50 IHAA O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1)c1ccccc1 1129407 DWRQCSXZWHWKGL-UHFFFAOYSA-N 449.532 3.976 0 50 IHAA Cc1cc(Cl)ccc1OCC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C 2992941 WESQTIBNYLYDFV-UHFFFAOYSA-N 429.951 3.830 0 50 IHAA CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1 3635189 PWJQFTBYRJJKDM-FPAXGFGJSA-N 439.467 3.721 0 50 IHAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl 12353429 DELYYEJQJQLFLO-UHFFFAOYSA-N 443.706 3.936 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(C/C=C/c2ccc(F)cc2)CC1 12385344 YVGUVSCZMBJVRB-ONEGZZNKSA-N 442.531 3.767 0 50 IHAA COc1ccc(CN2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)cc1Cn1cccn1 12448234 ZUMDMKOWPBVQGO-QFIPXVFZSA-N 434.540 3.788 0 50 IHAA CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccncc2)cc1)c1cccc(Cl)c1 13679093 LYEOBOKZYQQEHV-UHFFFAOYSA-N 429.929 3.631 0 50 IHAA Fc1cccc(Cl)c1Cn1ccc(NC(=S)N2CCN(Cc3cccnc3)CC2)n1 13960295 PLMRFXWLPWTZLL-UHFFFAOYSA-N 444.967 3.634 0 50 IHAA CC(C)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@@H](C(=O)NCC[C@H]2CCCN2C)C1 14753666 QUJOUXWSRXSBKP-FTBPSBKWSA-N 441.660 3.749 0 50 IHAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N[C@H]3CCCCNC3=O)CC2)c1 14991685 FDVIQKCVOMKRIZ-VWLOTQADSA-N 448.611 3.875 0 50 IHAA C[C@H](Cc1ccccc1F)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N(C)C)c1 14994093 HALFDGHQOHGZNZ-QGZVFWFLSA-N 434.515 3.896 0 50 IHAA O=C(NCCc1cccc(Cl)c1)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O 15004078 SEKFDRVHQAFZBH-UHFFFAOYSA-N 441.959 3.872 0 50 IHAA COc1ccc(SCc2nn(CN3CCOCC3)c(=S)n2-c2ccccc2)cc1 19596971 UMSKOHLPVBPRHO-UHFFFAOYSA-N 428.583 3.994 0 50 IHAA CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(Cc2cccc(OC)c2)CC1 19731091 BUWRJXDALLBIOF-UHFFFAOYSA-N 449.599 3.533 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1C 101229940 HQIUIXICPTTWCQ-DHNNRRLOSA-N 431.488 3.879 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc2)cc1 101683674 SHDNQLRHMXRFRM-NPPFBWRTSA-N 428.554 3.585 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)Cc4ccccc4Cl)ccn3n2)cc1C 169775955 NUZAZNBDOBGHCA-UHFFFAOYSA-N 434.927 3.792 0 50 IHAA C[C@@H]1CN([C@@H](CNC(=O)C2=NO[C@@H](c3ccccc3)C2)c2c(F)cccc2Cl)CCO1 229550936 BTDBEUWKXACCRQ-GQWLDOHISA-N 445.922 3.875 0 50 IHAA CN1CC[C@H]2CCN(c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)[C@H]2C1 241588189 PAONISKTPOCKSH-FPOVZHCZSA-N 449.624 3.721 0 50 IHAA COc1cccc(C[C@H](C2CCN(C(=O)c3ocnc3C)CC2)N(C)Cc2ccccn2)c1 299780130 IHPKIBSPAOUCGS-XMMPIXPASA-N 448.567 3.982 0 50 IHAA CC(=O)Nc1sc(NC(=O)c2ccc(N3CCOCC3)cc2)nc1-c1cccs1 334163211 WVWTXUYSKDCQQT-UHFFFAOYSA-N 428.539 3.919 0 50 IHAA O=C(Nc1cc(F)c(F)cc1N1CCOCC1)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@H]21 492970662 CNTSUNKYYNOSFT-KGVIQGDOSA-N 443.494 3.838 0 50 IHAA COc1ccc([C@@H](CC(=O)N[C@H]2CN3CCC2CC3)c2ccc3cccnc3c2O)cc1 1848442990 RCNLCTIRAOUICE-PKTZIBPZSA-N 431.536 3.681 0 50 IHAA Cc1cccc(S(=O)(=O)CCCN2CCC(c3c[nH]c4ccc(C(N)=O)cc34)CC2)c1 1875260878 WQSWAVVAGWYWNN-UHFFFAOYSA-N 439.581 3.619 0 50 IHAA O=C1[C@H](NC(=O)N2CCC[C@H]2CC(F)(F)F)CCN1c1cccc(OC(F)(F)F)c1 1875264110 HKVMWXVCYYWGDC-GXTWGEPZSA-N 439.356 3.817 0 50 IHAA CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1 645830 NVYZHSRSMHSDDZ-UHFFFAOYSA-N 446.579 3.617 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2c(F)cccc2Cl)cc1 1163605 HILJSCCUHOSHGR-UHFFFAOYSA-N 438.952 3.991 0 50 IHAA COc1cc(C(=O)NCCOc2cc(C)cc(C)c2)c(Br)c(OC)c1OC 1748274 KIKHOMUPJRRQNU-UHFFFAOYSA-N 438.318 3.901 0 50 IHAA Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3cccs3)N4)nc21 2802456 YUUSYKXMQBOZFY-GWCFXTLKSA-N 445.434 3.596 0 50 IHAA Cc1cc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)ccc1Br 2978527 ZTZBWHWMQJIWDW-UHFFFAOYSA-N 425.348 3.779 0 50 IHAA C[C@H](c1ccon1)N(C)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 11997767 YWBQBTDBNCZZII-CMJOXMDJSA-N 443.931 3.877 0 50 IHAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)[C@H]2CC(=O)Nc3ccccc32)CC1 12706189 DXYNLQNPXQKXGB-NRFANRHFSA-N 434.536 3.917 0 50 IHAA O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 19733058 LBNNWMALJNOMGV-XBGMYJNYSA-N 444.362 3.956 0 50 IHAA CCc1nn2c(ncc3c(=O)n(NC(=O)c4cccnc4)ccc32)c1-c1ccc(Cl)cc1 40397543 OJLWMLLTDPLKIC-UHFFFAOYSA-N 444.882 3.706 0 50 IHAA COc1ccc([C@@H]2CCCN2C(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)c(OC)c1 252548752 QKAMARBHKQRDQI-UXHICEINSA-N 437.496 3.548 0 50 IHAA O=C1[C@@H](N2CCn3c(nnc3-c3ccccc3)C2)CCN1c1ccccc1C(F)(F)F 473052046 ZDKBRTJFKPNSHE-SFHVURJKSA-N 427.430 3.585 0 50 IHAA O=C(c1ccc(NCc2ccncc2)cc1)N1C[C@H](O)[C@H](Cc2ccnc3ccccc23)C1 1704339317 QQXCKIBQJKXVRT-GJZUVCINSA-N 438.531 3.918 0 50 IHAA O=C(O)C1([C@H]2CCCN(Cc3cn4cc(Br)ccc4n3)C2)CC(F)(F)C1 2325829639 OMIITGVGAVNAAW-LBPRGKRZSA-N 428.277 3.809 0 50 IHAA CC(C)(COCc1ccccc1)C(=O)N1CCC([S@@](C)(=O)=NC(=O)C2CC=CC2)CC1 2332239053 UTHGNPPWKVGZGV-WJOKGBTCSA-N 446.613 3.811 0 50 IHAA CC(C)Oc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1 2533326 UVFVKMOMHPOSNK-BOPFTXTBSA-N 442.338 3.915 0 50 IHAA CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)cc1 2826346 BWTDAOYNMHAKIX-UHFFFAOYSA-N 438.480 3.528 0 50 IHAA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(F)cc1 9264561 DNECQTZHPOGPCP-UHFFFAOYSA-N 425.533 3.545 0 50 IHAA COCCN(Cc1cnc(SC)nc1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11816304 FHKDYRXWCUZBPA-IBGZPJMESA-N 426.630 3.526 0 50 IHAA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C1CCSCC1)CC2 14743642 NRKIHBMNGAPZRW-UHFFFAOYSA-N 430.618 3.622 0 50 IHAA O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCCCC1 16475622 XAMLNUHLIXBMLF-UHFFFAOYSA-N 442.459 3.898 0 50 IHAA CCOC(=O)[C@@H](c1ccc(Cl)cc1Cl)N(C(=O)C(=O)c1cnn(CC)c1)C1CC1 225430682 IRFKLTTUTFXNLX-QGZVFWFLSA-N 438.311 3.688 0 50 IHAA CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238950604 YXDXKAPCDRCRNK-ULQDDVLXSA-N 429.513 3.910 0 50 IHAA biogenic COC(=O)[C@H](CNC(=O)c1ccc(OC(C)C)cc1)Oc1ccc(Br)cc1 253422957 MBDZGLSNNKQGJD-SFHVURJKSA-N 436.302 3.587 0 50 IHAA COCc1c(C(=O)N(C)[C@H](C)c2nc(C)cs2)cnn1-c1nccc(-c2ccco2)n1 299760274 PLVDQVAGJNYFFW-CQSZACIVSA-N 438.513 3.667 0 50 IHAA COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090244 NEYARKUZANTOKD-IBGZPJMESA-N 447.491 3.783 0 50 IHAA O=C(N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)N1CCc2c(F)cccc2C1 1875301625 NGYJMPOORKZUSS-GOSISDBHSA-N 437.393 3.598 0 50 IHAA CC1(CC(=O)N2CCC([S@@](C)(=O)=NC(=O)[C@@H]3C[C@H]3C3CCOCC3)CC2)CCCC1 1875392468 DNJVKKUEXVFGRZ-FHFCDEBKSA-N 438.634 3.635 0 50 IHAA O=S(=O)(NCc1ccc(Br)cc1)N1CCC[C@H]1c1cc(F)ccc1F 2325818533 HTDHKBQVDODCJT-KRWDZBQOSA-N 431.302 3.899 0 50 IHAA CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)n2C)cc1 1181784 RYYQRDLQHOJMQP-UHFFFAOYSA-N 425.514 3.570 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@H]1c1cccs1 13591021 TVELGFXONBTXQH-QJEYFVJQSA-N 436.558 3.525 0 50 IHAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(Cc3ccsc3)CC2=O)cc1 14732537 IVTQBXZTIDDNCT-QHCPKHFHSA-N 437.565 3.582 0 50 IHAA COc1ccc(OC[C@@H]2CCCN(C(=O)CC[C@@]3(Cc4ccco4)CCC(=O)N3)C2)cc1 14967716 VCNLPQOCVUPGEM-KBMIEXCESA-N 440.540 3.577 0 50 IHAA C[C@@H]1CN(CCC(=O)NCCc2nc3ccccc3n2C)Cc2cc(Cl)ccc2O1 14999228 NJTFKTPJOVRBRZ-MRXNPFEDSA-N 426.948 3.559 0 50 IHAA CCn1ncc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1C 15063128 BVYMZUNJAVTZQI-UHFFFAOYSA-N 433.556 3.580 0 50 IHAA CCCN1CCC(N[C@@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3ccc(Cl)cc3)C2)CC1 20452256 NMATWXCHJCEVKO-PKTZIBPZSA-N 435.056 3.615 0 50 IHAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1ccc(C)c(C)c1)CC2 20598438 YWIHBJJYPBAPQE-IBGZPJMESA-N 449.551 3.616 0 50 IHAA CN1CCN(C[C@H]2C[C@@H](C(=O)N3CCCCC3)CN(Cc3ccc4ccccc4c3)C2)CC1 23354138 BIZHAUSMBHEGLR-SHQCIBLASA-N 448.655 3.538 0 50 IHAA O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1 103250354 AIDVIFPYWYKRCE-UHFFFAOYSA-N 426.281 3.963 0 50 IHAA Cc1[nH]c2ccc(C(=O)N3CCN([C@@H]4CCCN(Cc5ccccc5)C4=O)CC3)cc2c1C 170593343 ZTFQXOLGCOWGON-RUZDIDTESA-N 444.579 3.734 0 50 IHAA O=C(Cc1cc2ccccc2[nH]c1=O)N1CCC(O)(c2ccccc2C(F)(F)F)CC1 225498801 WIIBROZLUUBBMO-UHFFFAOYSA-N 430.426 3.600 0 50 IHAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 226926186 YJXMFLMYMIYCIG-JFIYKMOQSA-N 425.554 3.915 0 50 IHAA CCc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1 245294792 AHHPOYJXGWZWQZ-KYCQWFEFSA-N 432.557 3.972 0 50 IHAA COc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)N(C)C)cc1 245343651 VEBAWMVXUXDVKE-LQWHRVPQSA-N 431.945 3.597 0 50 IHAA C[C@@H](NC(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)C1(N2CCOCC2)CCCC1 461618055 WTSNHMVSZJSZGG-OAHLLOKOSA-N 437.371 3.942 0 50 IHAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(Cc1nc(C(C)C)cs1)C2 1857687583 ZOOGDZYUTPYZFT-SELNLUPBSA-N 435.634 3.523 0 50 IHAA NC(=O)[C@H]1CCCN(c2ccccc2CNC(=O)N2CCC[C@@H]2/C=C/c2ccccc2)C1 1875258533 IFQRZWLXYAROSA-GZDQNMDPSA-N 432.568 3.776 0 50 IHAA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2I)NC(=O)N1C 728159 BJKCPFJYELHPRI-INIZCTEOSA-N 440.281 3.747 0 50 IHAA CCCCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1I 2757962 VVNRVVBIBBZNGU-INIZCTEOSA-N 442.297 3.995 0 50 IHAA Cc1nonc1CN(C)Cc1cccc(O[C@H](C)CNC(=O)c2cccc(Cl)c2)c1 11974814 IZNNCXQWQVUXKK-OAHLLOKOSA-N 428.920 3.861 0 50 IHAA COc1cc(C[C@]2(CCC(=O)NCC3C4CC5CC(C4)CC3C5)CCC(=O)N2)ccc1F 12097235 UPPMGDDNBCAREW-YHCAVRNUSA-N 442.575 3.994 0 50 IHAA O=C(NCc1cccnc1)c1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1 12151856 NEHIZILROGCNOT-UHFFFAOYSA-N 426.564 3.737 0 50 IHAA COc1cccc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)CCN3CCCO3)c2)c1 12315957 JESWBFJNCRCHSU-HSZRJFAPSA-N 437.540 3.709 0 50 IHAA COc1cccc(CN2C[C@@H]3C[C@@H](c4cnc(N5CCCC5)s4)N4CCC[C@@]34C2=O)c1 12430415 VPRSAIUQWPVAMX-WXVUKLJWSA-N 438.597 3.690 0 50 IHAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1c(F)cccc1F)C2 14536518 VVJANBLDPKMJRU-UHFFFAOYSA-N 439.510 3.701 0 50 IHAA O=C(c1cc(F)ccc1F)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccncc2)C1 14541468 GKETXJCVHAYTNT-HXUWFJFHSA-N 443.494 3.562 0 50 IHAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](NCc1ccc(Cl)s1)CC2 14748883 DJIHDNBMRMQRAF-INIZCTEOSA-N 428.989 3.995 0 50 IHAA CC(C)Cn1cc(C(=O)NCCCc2ccccc2)c(=O)c(C(=O)N2CCCCCC2)c1 15005613 SGDWXRGUEZNGJP-UHFFFAOYSA-N 437.584 3.883 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)COc3ccccc3Cl)C2)CC1 55243805 YOEJGZHZHHOVLG-LJQANCHMSA-N 443.975 3.541 0 50 IHAA O=C1C[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 100068115 LBNNWMALJNOMGV-HXRGIAOBSA-N 444.362 3.956 0 50 IHAA CC(C)[C@@H](NC(=O)CNC(=O)Cc1cccc2ccccc12)c1ccc2c(c1)OCCO2 248178437 XGAXUTVMZMCRSZ-AREMUKBSSA-N 432.520 3.783 0 50 IHAA CSc1ccc(-c2ccc(C(=O)O)c(N3CCC(N4CCC[C@@H](CO)C4)CC3)n2)cc1 299794806 KOXHISODUGVMKF-QGZVFWFLSA-N 441.597 3.842 0 50 IHAA CCCCc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)ccc12 334160897 VURQDAYVZPVYMN-KNQAVFIVSA-N 426.557 3.895 0 50 IHAA CCCCn1c(=O)nc(O)c2c1nc(CNc1cnn(-c3ccccc3C)c1CC)n2CC 447886870 WNFSVOSYCSUNCX-UHFFFAOYSA-N 449.559 3.787 0 50 IHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](CC(N)=O)C3)c12 472195970 WEZDLCWMGMEVOS-ZDUSSCGKSA-N 446.429 3.945 0 50 IHAA Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704298167 GOYWROBTYUDODE-AREMUKBSSA-N 428.536 3.579 0 50 IHAA C[C@@H](C(=O)Oc1cccc(C(=O)N2CCc3ccccc3C2)c1)n1c(=O)oc2ccccc21 2325703567 UPFSUFNYGHJSKG-KRWDZBQOSA-N 442.471 3.960 0 50 IHAA Cc1nn(-c2ccccc2)c(C)c1CN1CCC[C@@]12CCCN([C@H]1CC[C@H](O)CC1)C2=O 2356164866 JWCNSQQUVXKJBJ-KJOQGJGQSA-N 436.600 3.750 0 50 IHAA O=C1C[C@H](N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Br)c1 810647 CMJWEJCUEKBDFQ-SFHVURJKSA-N 448.748 3.557 0 50 IHAA Cc1ccc(C(=O)N2[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N[C@H]3CCCC[C@H]32)cc1 1432843 NECZLXZYJJPSMS-PWRODBHTSA-N 439.943 3.929 0 50 IHAA O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1Br 2802008 UEUOBSNPGADJPP-UHFFFAOYSA-N 440.135 3.762 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCC(C)C 8440950 KBVXSXCPHXDCBZ-HTAPYJJXSA-N 439.556 3.864 0 50 IHAA O=C(O)c1cccc(COc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c1 9271618 SHFPZAOOSSWHCY-BKUYFWCQSA-N 428.469 3.734 0 50 IHAA CCn1cc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c(C)n1 11662543 ZXUOSMSLIMWWBZ-UHFFFAOYSA-N 436.560 3.653 0 50 IHAA C[C@H](NC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1)c1ccccc1 11813820 CYSUXYAHJQUWMN-HNNXBMFYSA-N 436.961 3.634 0 50 IHAA CCN1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 12131624 FESXOTOJFWSPHA-KRWDZBQOSA-N 434.519 3.560 0 50 IHAA COc1cc(CNCCOc2ccccc2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12594084 AGSFPQOBDIHKKN-QHCPKHFHSA-N 442.600 3.868 0 50 IHAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1ccc(F)c(F)c1 12725814 WVSHETRISRVUJK-FQEVSTJZSA-N 447.545 3.949 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cnc(N(C)C)s3)C2)c(OC)c1 14981366 YCKHEYLPZRZNLJ-KRWDZBQOSA-N 446.617 3.535 0 50 IHAA CCCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1 65362139 XJMXSEMRRDWMML-LJQANCHMSA-N 432.528 3.834 0 50 IHAA CCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cc(Cl)ccc4C)CC3)C2=O)cc1 100155309 KDHJCUBDYLLNSU-OAQYLSRUSA-N 427.932 3.501 0 50 IHAA Cc1cccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 169758949 KNPMMDRSOVKUIL-HSZRJFAPSA-N 444.535 3.954 0 50 IHAA CC(=O)[C@@H]1[C@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 245311323 NLLYAYVSSXMHDM-FCBCXNLDSA-N 442.446 3.981 0 50 IHAA CSc1cc(C(=O)N2CCC3(CC2)CN(C(=O)c2ccc(F)cc2Cl)C3)ccn1 1875383518 XBDBMBQMNHXQPO-UHFFFAOYSA-N 433.936 3.974 0 50 IHAA CC(C)Sc1cc(Br)ccc1CN[C@H](CCc1cnn(C)c1)C(=O)O 2325824056 NPAWOMLCYKZFGT-MRXNPFEDSA-N 426.380 3.859 0 50 IHAA COc1ccc(C(=O)NC(=S)Nc2ccc(C)c(F)c2)cc1I 1062420 ZGQGNRVMZKLEQX-UHFFFAOYSA-N 444.269 3.874 0 50 IHAA CC(=O)Oc1c(C)cc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1C 2533666 XKDRKQOMBGXQJG-LICLKQGHSA-N 425.897 3.561 0 50 IHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2CCOC2)CC1 11787129 XQGIBBGZEMNWDI-NHCUHLMSSA-N 426.582 3.707 0 50 IHAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)Cc2cn3ccsc3n2)C1 11820392 XEJUJAZSZXHWCN-HSZRJFAPSA-N 441.553 3.579 0 50 IHAA O=C1CC[C@H](CCNCc2ccc(F)cc2)N1CC1(N2CCOCC2)CCCCCC1 11871015 NPVUGPYTTVOOFA-HSZRJFAPSA-N 431.596 3.722 0 50 IHAA CCOc1ccc2nc(N3CCC[C@H](C(=O)NCCCc4cccnc4)C3)nc(C)c2c1 12034259 ZTYGWTKHVBYVNP-FQEVSTJZSA-N 433.556 3.697 0 50 IHAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 14538005 QBNXKXFJAPUYBH-UHFFFAOYSA-N 447.579 3.814 0 50 IHAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3C)o1 14749054 LBXILSICKVYDBD-IBGZPJMESA-N 438.572 3.838 0 50 IHAA Cc1cc(C(=O)NCCCOc2cccc(CN(C)C3CCCCC3)c2)c(=O)[nH]c1C 14885945 LKKIWGQPICHJMZ-UHFFFAOYSA-N 425.573 3.955 0 50 IHAA Cc1ccc(C[C@@]2(CCC(=O)N(C)Cc3ccc(-n4cccn4)cc3)CCC(=O)N2)cc1 14888773 LQXDQRIWNKINRH-SANMLTNESA-N 430.552 3.811 0 50 IHAA CC[C@H]1CN(CCC(=O)NCCCn2ncc3ccccc32)Cc2cc(OC)ccc2O1 14987992 MVRBAZTUOADQHH-NRFANRHFSA-N 436.556 3.615 0 50 IHAA CN(C)C(=O)N1CCC(C(=O)Nc2nnc(SCCCc3ccccc3)s2)CC1 59759902 DNOQRNARCZSGAF-UHFFFAOYSA-N 433.603 3.595 0 50 IHAA COc1cc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)cc(OC)c1OC 169766310 HITUXCHLXNNFOF-OAQYLSRUSA-N 439.512 3.757 0 50 IHAA Cc1ccccc1CC(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777547 BLLPYUIZPMQFIG-UHFFFAOYSA-N 428.496 3.710 0 50 IHAA COc1ccc([C@H](CNC(=O)[C@@H](C)n2ccc3ccccc3c2=O)N2CCCCC2)cc1 225747546 XFVOTQLUMXBOJM-DVECYGJZSA-N 433.552 3.915 0 50 IHAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCC2 239173979 PASIKBWVDYKATA-RPLLJCPNSA-N 428.554 3.761 0 50 IHAA COC(=O)C1=C(CN2CCC[C@@H](C(F)(F)F)C2)N(C2CC2)C(=O)N[C@H]1c1ccccc1 252444134 APGKZKXGMIMOIY-BEFAXECRSA-N 437.462 3.617 0 50 IHAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(sc(=Cc3sccc3C)c2=O)=N1 254818152 FCBUCTYPTWVZRX-SFHVURJKSA-N 444.603 3.618 0 50 IHAA CN1CCC(N2CC[C@@H](NC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)C2)CC1 299829039 JUQPOKSQDHYBAJ-OAQYLSRUSA-N 427.976 3.817 0 50 IHAA C=CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)cc1 917679508 NAWZSBHOMHVZIB-UHFFFAOYSA-N 432.307 3.716 0 50 IHAA Cc1ccc(F)cc1CN1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857676052 NRUHKMNEERARSW-HSZRJFAPSA-N 430.495 3.544 0 50 IHAA O=C(Nc1cccc(C(=O)N2CCC[C@@H]2Cc2cccnc2)c1)[C@H]1Cc2ccccc2O1 1875352852 RRRLUHADCGVJQW-ISKFKSNPSA-N 427.504 3.871 0 50 IHAA Cc1cc(C)c2c(CC(=O)N3CCCCNC(=O)C[C@H]4CCCCN4CCC3)coc2c1 2100533856 IJRZOHZQXZUJKZ-JOCHJYFZSA-N 439.600 3.965 0 50 IHAA Cn1c(=O)c2c(nc(SCc3c(F)cccc3Cl)n2Cc2ccccc2)n(C)c1=O 629296 OGGOKIXWIHZOMM-UHFFFAOYSA-N 444.919 3.567 0 50 IHAA COc1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)cc(Br)c1OC 680566 DBNNENNAUXOZGR-DHDCSXOGSA-N 431.311 3.545 0 50 IHAA COc1cccc2c1OCCCN(C(=O)C1CCN(c3nc(C)c4ccccc4n3)CC1)C2 11813087 QTNOAFALTQBPTH-UHFFFAOYSA-N 446.551 3.975 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 12298789 UXTDYLJTGKLMIM-SANMLTNESA-N 435.568 3.913 0 50 IHAA O=C(NCCCN1CCCC1=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12754276 ZJUHJKLHJTXONM-UHFFFAOYSA-N 449.595 3.515 0 50 IHAA O=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 12897996 XMYMUEJXVCUOMX-UTKZUKDTSA-N 438.483 3.881 0 50 IHAA biogenic CN(C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1)C1CCCCC1 14952951 MVBCIIPWYDSVSK-UHFFFAOYSA-N 428.982 3.548 0 50 IHAA CCN(CC)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 15067943 WGVOVLDVVGTBPH-UHFFFAOYSA-N 438.572 3.616 0 50 IHAA COC(=O)c1c(-c2ccc(OC)cc2OC)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 19643373 CTJJDFGIBRGKMS-GJZGRUSLSA-N 445.493 3.824 0 50 IHAA Cc1ccc2c(c1)c1nnc(SCCN3CCOCC3)nc1n2CCc1ccccc1 20463727 YKRGIPWODNBVKW-UHFFFAOYSA-N 433.581 3.955 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@H](NCc1c(F)cccc1F)CC3 20911696 OFAREUYSSQPBQC-OAHLLOKOSA-N 438.503 3.827 0 50 IHAA Cc1cc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c2c3c(c(=O)oc2c1)CCCC3 238901382 LTYQOLVSUIPHPB-ULQDDVLXSA-N 441.524 3.755 0 50 IHAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1C 239174051 PETUBCLFDBJPKL-FQCPSNFCSA-N 440.543 3.906 0 50 IHAA C[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)C(=O)c1ccccc1 239439055 ZJKKXFCDMACDCE-MPIFPGCRSA-N 441.483 3.672 0 50 IHAA Cc1ccc(Cn2cc(C(=O)N3CCC4(CC3)CNC(=O)C4)c(-c3ccc(C)cc3)n2)cc1 465355538 FZZARTXRNOLLAM-UHFFFAOYSA-N 442.563 3.958 0 50 IHAA Cc1c(Br)cnn1CC(=O)Nc1nc(-c2ccccn2)nc2sccc12 1438181901 POAMFGCLONQSOM-UHFFFAOYSA-N 429.303 3.659 0 50 IHAA O=C(c1cccn2cnnc12)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857705718 SHMKFJMWEDPTFT-JOCHJYFZSA-N 447.583 3.831 0 50 IHAA C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3cccc(CN4CCCC4=O)c3)n2)C1 1875256223 YVTRIEUGOYASSU-CALCHBBNSA-N 426.586 3.996 0 50 IHAA C[C@@H](CNC(=O)C(=O)N(CCCO)[C@@H]1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 1875259806 RFKPSRXWSAPRJA-HRAATJIYSA-N 448.485 3.824 0 50 IHAA O=C(O)c1cccnc1S[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 809595 JTVGEXRBWIHXCH-GFCCVEGCSA-N 430.791 3.876 0 50 IHAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 1176444 QNVJEYMUDVBBPY-NRFANRHFSA-N 447.874 3.973 0 50 IHAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 1189486 KPQDYORAWUMBPS-JOCHJYFZSA-N 432.480 3.739 0 50 IHAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 2860430 AOLMLTWVHLCDRD-UHFFFAOYSA-N 430.505 3.971 0 50 IHAA O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccc2c(c1)OCO2 2866516 PBJSNMKMAPCLFR-UHFFFAOYSA-N 442.471 3.948 0 50 IHAA CC(C)Oc1ccc(-c2nc3s/c(=C/c4cccc(Br)c4)c(=O)n3n2)cc1 6238465 UVFVKMOMHPOSNK-GZTJUZNOSA-N 442.338 3.915 0 50 IHAA O=C(c1ccccn1)[C@H]1CCCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)C1 12452918 DGYZWRGAEYZQIQ-AWEZNQCLSA-N 427.407 3.662 0 50 IHAA CCOC(=O)c1sc(N(C(=O)/C=C/c2cnn(C)c2C)C2CC2)nc1C(F)(F)F 13961482 WKUMYWWCSPYTDX-VMPITWQZSA-N 428.436 3.589 0 50 IHAA CC(C)n1c([C@@H]2CCCN(C(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)C2)nc2ccccc21 225414556 KAZCOCJQGQOORQ-QAPCUYQASA-N 436.478 3.877 0 50 IHAA CCCn1c(CNc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nc2ccccc21 241515678 OGZJWKCXUPXNFI-UHFFFAOYSA-N 448.976 3.733 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 244947572 DMTOWFDANFMRDL-DNVJHFABSA-N 442.471 3.914 0 50 IHAA Cc1nc2c(N3CCCOc4cccc(c4)CC[C@H]4CCCCN4C(=O)C3)ncnc2o1 1857698675 CRNCSIRWTKQXJX-LJQANCHMSA-N 435.528 3.529 0 50 IHAA COC(=O)N1CC[C@H](CNC(=O)N2C[C@@H](c3ccccc3)O[C@H](c3ccc(F)cc3)C2)C1 1875257507 ZZUFSRQZYCIWTD-WTNAPCKOSA-N 441.503 3.738 0 50 IHAA O=C(O)c1cncc(-n2cc(CN(Cc3ccc(F)cc3)C(=O)CC3CCCC3)nn2)c1 1875326152 CIFSHQZMDHECQX-UHFFFAOYSA-N 437.475 3.609 0 50 IHAA COc1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc(OC)c1OC 643502 ZJHMYKJHAGVBPM-UHFFFAOYSA-N 434.492 3.937 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc2OC)cc1 1137929 JKKSHVFXVLQDAK-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 1151076 FDFGTTHJQRYWDG-UHFFFAOYSA-N 444.553 3.744 0 50 IHAA Cc1ccc(OCC(=O)N2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cc1 11813601 CNZAQECDESBEDR-UHFFFAOYSA-N 436.487 3.825 0 50 IHAA O=C(CCN1Cc2ccccc2C1=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F 12201407 XUQMXKZKINLJPG-FQEVSTJZSA-N 436.462 3.690 0 50 IHAA C[C@H]1CN(c2ccccc2)CCN1C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12314428 PFPIURLXLJLFSY-FQEVSTJZSA-N 447.579 3.817 0 50 IHAA COC(=O)c1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)c4cc5ccccc5[nH]4)CC[C@@H]32)cc1 14880119 NWGWYMRGVFSOIA-OFNKIYASSA-N 445.519 3.721 0 50 IHAA Cc1cc(=O)c(C(=O)N(C)Cc2ccsc2)c(CCc2ccccc2)n1CCN(C)C 14967088 IFIZAZSDUHXWLK-UHFFFAOYSA-N 437.609 3.837 0 50 IHAA CCOC(=O)CN(C)C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1 15001336 KXNRXDQGGCJAGS-UHFFFAOYSA-N 439.541 3.520 0 50 IHAA CC(=O)c1cc(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cs1 19939021 PTRGUEZQEVYGLQ-HXUWFJFHSA-N 440.613 3.687 0 50 IHAA Cc1ccc(-c2ccccc2CN2CCN(C3CCN(C(C)C)CC3)[C@H](CCO)C2)o1 39445479 XIXPQVDDKOCDKJ-XMMPIXPASA-N 425.617 3.996 0 50 IHAA CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1 200552794 AWNXKZVIZARMME-UHFFFAOYSA-N 425.924 3.861 0 50 IHAA in-vitro CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1sccc1C(=O)NCc1ccco1)[C@H]2C(=O)O 239105308 IEZTXZCSFNOOQM-KNCCTNLNSA-N 428.510 3.903 0 50 IHAA COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 240534491 GOBNOUVKZBLXIK-SFTDATJTSA-N 441.524 3.636 0 50 IHAA O=C1CCOC2(CCN(C(=O)c3cccnc3)CC2)CN1Cc1cccc(C(F)(F)F)c1 1704307882 LJFWDZAQCBFOLK-UHFFFAOYSA-N 447.457 3.524 0 50 IHAA O=C(c1n[nH]c2ccccc12)N1CCN(c2nnc(-c3ccco3)cc2C(F)(F)F)CC1 1875254058 BIGOQNUKTPSDNM-UHFFFAOYSA-N 442.401 3.594 0 50 IHAA COC(=O)c1nc(N2CCN(c3cccc(Br)c3)CC2)c2sccc2n1 2325863218 AOIKOTGLIUHILK-UHFFFAOYSA-N 433.331 3.567 0 50 IHAA COC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1 2187541 IIRJHLPJPLJDDW-UHFFFAOYSA-N 438.465 3.675 0 50 IHAA COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12 3191089 OGMUPLWFNQRDCA-UHFFFAOYSA-N 431.539 3.732 0 50 IHAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1 11697942 PYWABZLLCWKEJW-UHFFFAOYSA-N 428.418 3.596 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)Cc2cccc(F)c2)C1 12314722 HDBPSSGTSUGVFE-JOCHJYFZSA-N 441.591 3.679 0 50 IHAA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)cc1 12382372 SLUMTOOKYCXLDS-MTJSOVHGSA-N 443.532 3.586 0 50 IHAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CCN(c2nc3ccccc3o2)CC1 12593242 JQLNFPZOFOSHAE-UHFFFAOYSA-N 438.491 3.583 0 50 IHAA O=C(NCCCn1ccnc1)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 12846128 YSSHHCWKAKAHJL-SJORKVTESA-N 436.413 3.699 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cccs1 17296812 TVELGFXONBTXQH-SCFUYMPZSA-N 436.558 3.525 0 50 IHAA COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 17355313 NPSCRWGIIAFLPG-FQEVSTJZSA-N 428.485 3.551 0 50 IHAA CN(Cc1ccccc1Cl)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 55169133 WJSNXWRFBXEDKS-IBGZPJMESA-N 437.993 3.531 0 50 IHAA COc1ccccc1/C=C/c1nn2c(CN3CCN(c4ccccc4)CC3)nnc2s1 65361792 BBDXBKLIPJSXFO-VAWYXSNFSA-N 432.553 3.687 0 50 IHAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cc(CC(C)C)[nH]n3)CC2)c1 67726771 UFHZRAOTKFPFGL-UHFFFAOYSA-N 440.588 3.896 0 50 IHAA Cc1ccc(-c2ncc[nH]2)cc1NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 225437493 QAUNMTRPUCZXIM-UHFFFAOYSA-N 440.569 3.990 0 50 IHAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccnc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229981595 CGDNNSCPXPIDBQ-YTFSRNRJSA-N 429.476 3.922 0 50 IHAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)c1 239046647 FVJQOGODHOAVTE-SMUKYFJDSA-N 440.543 3.906 0 50 IHAA Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NC(C)(C)CCS(C)(=O)=O)cc12 464347308 ANYQGMSFMZLMPP-UHFFFAOYSA-N 439.990 3.992 0 50 IHAA C=CC(=O)Nc1cc(NC(=O)[C@@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)ccc1F 751448790 RFMDLGNOQMBLRD-CQSZACIVSA-N 449.404 3.956 0 50 IHAA CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCC([C@@H]2CCCCCN2C(=O)C2CC2)CC1 1875259160 YWKKBUNRDWCJSQ-CVMULMBHSA-N 437.584 3.583 0 50 IHAA C[C@@H]1CN(C(=O)CCc2cccc(CCC(=O)N3C[C@@H](C)OCC3(C)C)c2)C(C)(C)CO1 2325709758 HLXZCNNSWKHMFS-WOJBJXKFSA-N 444.616 3.604 0 50 IHAA Cc1cncc(CC(=O)N2CCC[C@H]([C@H]3CCN(C(=O)c4cnc5ccccc5c4)C3)C2)c1 2325817930 GDEGJENIBPWGEL-GOTSBHOMSA-N 442.563 3.882 0 50 IHAA O=C(N[C@H](Cc1cccnc1)C(=O)Nc1cccc(-c2ccc(O)nc2)c1)c1ccccc1 2325854231 TVLUSPWAFVXGMJ-HSZRJFAPSA-N 438.487 3.829 0 50 IHAA COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 1166223 SEWMUCCBKCKPKI-QGZVFWFLSA-N 444.553 3.562 0 50 IHAA CC1(C)COP(=O)([C@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OC1 2810207 QWZTWQSSRYKZTE-NSHDSACASA-N 436.681 3.927 0 50 IHAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2)CC1 4030222 IANLJNDSNUCKNG-UHFFFAOYSA-N 427.504 3.565 0 50 IHAA Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@H]1CCCCCN1C 11995562 ZCPZDANLZJWIPS-JOCHJYFZSA-N 447.539 3.788 0 50 IHAA COc1ccccc1/C=C/CN1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc3c(c2)OCO3)C1 12080276 OOKPQDWASDKIGB-LWDDDRBXSA-N 434.536 3.950 0 50 IHAA CSc1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3cncs3)C2)cc1 12130402 YYNRONHJTOWKGC-UHFFFAOYSA-N 438.578 3.697 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CCCN2CCCC2=O)C1 12440574 MCTGWYJYDYJJKJ-KRWDZBQOSA-N 449.979 3.709 0 50 IHAA COc1cc(CNCCC2CCN(C)CC2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12576134 SCWQIZADCVDEJY-XMMPIXPASA-N 447.664 3.521 0 50 IHAA COc1cccc(C[C@]2(C3CCN(Cc4cc(C)c(C)cc4C)CC3)NC(=O)N(C)C2=O)c1 14889581 PDEVUFQDERKBPW-HHHXNRCGSA-N 449.595 3.996 0 50 IHAA O=C(N1CCc2ccccc21)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 16488606 YQGTUXKJTARJFZ-UHFFFAOYSA-N 446.572 3.998 0 50 IHAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N3CCc4ccccc43)n2)cc1NC(=O)C(C)C 16648514 SJCNKPZHTIQLOB-GOSISDBHSA-N 444.535 3.964 0 50 IHAA Cc1nc([C@@H](C)N(C)C(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(C)s1 19838987 DYPVAZNPJULPQU-GFCCVEGCSA-N 428.514 3.615 0 50 IHAA CN(CCc1cn[nH]c1)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 20149063 KUZCBORHXDHVSI-UHFFFAOYSA-N 428.968 3.792 0 50 IHAA Cc1cc(C)cc(C(=O)N2CCC3(CC2)NC(c2cccc(Br)c2)=NO3)c1 169754950 PESUHPRMPPGUKM-UHFFFAOYSA-N 428.330 3.980 0 50 IHAA Cc1nc2ccccn2c1CN(C)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 299771580 UHRBOCFTTLWXKH-XMMPIXPASA-N 438.959 3.926 0 50 IHAA CS(=O)(=O)c1ccc(N[C@@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1 302118099 COUINUTVECLSOT-GOSISDBHSA-N 426.460 3.712 0 50 IHAA O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCC[C@@H]1c1ncc[nH]1 302984724 DSGAZFRCODIVHA-QGZVFWFLSA-N 430.555 3.568 0 50 IHAA O=S(=O)(c1cccc2ncccc12)N(C[C@H]1CCCO1)c1ccc(Br)cn1 408518420 GMTSWTAQVCVEEA-OAHLLOKOSA-N 448.342 3.767 0 50 IHAA C[C@@H]1CCN(c2cc(C(=O)N3C[C@@H](CC(=O)N(C)C)c4cc(Cl)ccc43)ccn2)C1 437700628 CJRYCFUVHVAEPA-NVXWUHKLSA-N 426.948 3.804 0 50 IHAA CCC(CC)(CNC(=O)C1(Nc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 776682242 VCWFQLKCAIJXDM-UHFFFAOYSA-N 447.576 3.875 0 50 IHAA O=C(N1CC[C@@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1)C12CCCN1CCC2 952892597 IEZFPXVJNUEOGE-LJQANCHMSA-N 438.425 3.537 0 50 IHAA C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 1857533486 WVULKSPCQVQLCU-CXRZKSQYSA-N 449.632 3.594 0 50 IHAA CCCc1nnc(N2C[C@H](C(=O)NCC3(c4ccccc4F)CCCC3)CC2=O)s1 1857735594 GHVFCQRMNSOQQE-OAHLLOKOSA-N 430.549 3.611 0 50 IHAA N=c1ccc2c(COC(=O)C3(c4cccc(C(F)(F)F)c4)CCOCC3)cc(O)nc2[nH]1 1875256294 HYJPLKGLUIGLGL-UHFFFAOYSA-N 447.413 3.558 0 50 IHAA O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc3ccccc3cc2Cl)CC1 2325819714 NZTRJQAFIXNKLU-UHFFFAOYSA-N 432.904 3.779 0 50 IHAA CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1 1156263 YJLPHGDNQDPVFS-UHFFFAOYSA-N 426.538 3.758 0 50 IHAA Cc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)c1 1446521 LPHFDCPXOZBHPF-UHFFFAOYSA-N 431.539 3.887 0 50 IHAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1 1759710 NEVCHRJYFQUKMZ-RCCKNPSSSA-N 449.532 3.860 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](CCC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O 2539579 HOIIDGIJEPOSLL-INIZCTEOSA-N 426.469 3.756 0 50 IHAA biogenic COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 2818777 YAGRZJNHVFSXSX-UHFFFAOYSA-N 434.477 3.692 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 8837267 WVULKSPCQVQLCU-BUXLTGKBSA-N 449.632 3.594 0 50 IHAA endogenous,in-man COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OC)c(Br)c2)C1=O 9260949 XRLVWWSTGMHDKB-KEXZDQNZSA-N 434.695 3.709 0 50 IHAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CCn2nc(C)cc2C)C3)c1 12048956 DSTAKUUHUAENJG-UHFFFAOYSA-N 435.524 3.995 0 50 IHAA O=C(c1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 14878694 UVYBHHVIIPASBI-CZNRWDAFSA-N 443.591 3.787 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(C)n2)n1 65364370 UCAREWKEJSXJDG-UHFFFAOYSA-N 444.461 3.569 0 50 IHAA CCOc1ccccc1C(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169780614 OVNJFHYTUNKBQL-UHFFFAOYSA-N 444.495 3.871 0 50 IHAA O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2c(Cl)cccc2Cl)cc1Cl 226603863 BUZQCKCFWQUQOB-TUVASFSCSA-N 426.687 3.558 0 50 IHAA C[C@@H]1CC[C@@H](C(=O)OCc2cc(Br)ccc2COC(=O)[C@H]2CC[C@@H](C)O2)O1 252500077 SMVFDYNPKAIUFG-HLNSBACISA-N 441.318 3.671 0 50 IHAA CC1(C)CC[C@H](NC(=O)N2CCC[C@H](N3CCCS3(=O)=O)C2)[C@H](c2ccccc2)C1 1313192918 ITHWURZEWXKSFO-ACRUOGEOSA-N 433.618 3.558 0 50 IHAA C[C@@H](CC(=O)NCCc1nc2c(s1)COCC2)c1ccc(F)c(Br)c1 1472132711 FBFQQUBBXYLNRA-NSHDSACASA-N 427.339 3.970 0 50 IHAA Cc1nc(-c2cccnc2)ncc1C(=O)N1CCCN(c2nc3ccccc3s2)CC1 1506403794 NXSIKLIXNBRUIH-UHFFFAOYSA-N 430.537 3.809 0 50 IHAA CS(=O)(=O)Nc1ccsc1C(=O)NCc1ccc(CN2CCc3ccccc32)cc1 1875254446 CHNZSKMVDJLQOQ-UHFFFAOYSA-N 441.578 3.612 0 50 IHAA C=CC(=O)N[C@H]1CCCO[C@@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1 1875383318 ORLIGENCSZBUTM-PGRDOPGGSA-N 443.931 3.697 0 50 IHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 636674 WEMDJERCOAOLQJ-UHFFFAOYSA-N 442.968 3.890 0 50 IHAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Br 1172211 XOWKJQRIIPAILL-UHFFFAOYSA-N 436.331 3.933 0 50 IHAA CN(CCCNC(=O)CSc1ccccc1)CCCNC(=O)CSc1ccccc1 8417629 XIYLEKVMDQALJW-UHFFFAOYSA-N 445.654 3.515 0 50 IHAA COc1cc(C[C@@]2(CCC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CCC(=O)N2)ccc1F 12156361 XYBUGXMRQPHXFY-DFBJGRDBSA-N 442.506 3.961 0 50 IHAA COc1cc(CN2CCC(C(=O)NCc3ccccc3Cl)CC2)cc(OC)c1OC 13943032 VLEUGTOKOLUCKC-UHFFFAOYSA-N 432.948 3.894 0 50 IHAA Fc1ccc(OCc2nc(-c3nnn4c3CO[C@@H](c3ccccc3Cl)C4)no2)cc1 169769168 PGPRRPUYAKPESX-QGZVFWFLSA-N 427.823 3.971 0 50 IHAA COc1ccc(-c2nn3ccn(Cc4ccccc4OC(F)(F)F)c(=O)c3c2CO)cc1 263615616 DHNINXNEYMIUAM-UHFFFAOYSA-N 445.397 3.611 0 50 IHAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN([C@H](C)CCn1cccn1)C2 299787917 TYXZYNBSYUSTIC-SQUSKLHYSA-N 429.568 3.753 0 50 IHAA Cc1sc(NC(=O)c2cccc(CN3C(=O)CNC3=O)c2)nc1-c1ccc2c(c1)CCC2 464096865 SKYWGOCUHIKWDW-UHFFFAOYSA-N 446.532 3.911 0 50 IHAA O=C(c1cscn1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857703611 PBKRWHZDWUXHLZ-IBGZPJMESA-N 427.570 3.772 0 50 IHAA NC(=O)[C@H]1CCN(C(=O)c2cc3ccccc3c(OCC(F)(F)F)n2)c2ccccc21 1875253837 FLSZMFZZPHOYER-INIZCTEOSA-N 429.398 3.795 0 50 IHAA O=C(N=c1cc(-c2ccc(Cl)cc2)o[nH]1)NCCN=c1ccc(-c2ccccc2)n[nH]1 1875353400 RLZHCMUZUHWGIC-UHFFFAOYSA-N 434.887 3.529 0 50 IHAA CC(C)(Cc1cn([C@H]2CCCN(C(=O)c3cnc(-c4ccco4)s3)CC2)nn1)C(=O)O 1875355311 GRJSAETVNJLNDL-HNNXBMFYSA-N 443.529 3.515 0 50 IHAA C[C@]1(c2cccc(F)c2)C[C@@H]1NC(=O)CSCC(=O)N[C@@H]1C[C@]1(C)c1cccc(F)c1 2325737713 KGLVHYYMGGMFOP-WNXIRNOKSA-N 444.547 3.691 0 50 IHAA O=C(Oc1ccc2ncncc2c1)C1CCC(C(=O)Oc2ccc3ncncc3c2)CC1 2325737783 PVXLQWKENXATRQ-UHFFFAOYSA-N 428.448 3.890 0 50 IHAA CC(C)N(C(=O)C(F)(F)C(F)(F)C(=O)N(c1cccnc1)C(C)C)c1cccnc1 2325749392 RHMMJSHIQJYSGC-UHFFFAOYSA-N 426.414 3.930 0 50 IHAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CC[C@@H](C)N[C@H]3C)c2)c1 2325850195 ORUQGJYMUOZQFL-VWKPWSFCSA-N 438.528 3.766 0 50 IHAA O=C(c1cnc(-c2ccccn2)nc1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 2356144422 XCCCIUOADVAOPW-UHFFFAOYSA-N 425.492 3.724 0 50 IHAA COc1ccc(C(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 1058702 TYXCBPBRGJTDII-FQEVSTJZSA-N 438.553 3.926 0 50 IHAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1 1173255 CKHVAZBCJLVHHY-UHFFFAOYSA-N 437.315 3.761 0 50 IHAA FC(F)(F)c1cc(C2CC2)n(CCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)n1 2802857 BMLKGKSPQNCUSA-UHFFFAOYSA-N 438.417 3.799 0 50 IHAA Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Br)c1)C[C@H](C)O2 9287046 OPVGFAYLXKJGCK-HNNXBMFYSA-N 431.330 3.968 0 50 IHAA CC(=O)Nc1cc(C(=O)NCc2cccc(F)c2F)cc2ncn(CCc3ccccn3)c12 11790996 NQCLTJHAHFIZNK-UHFFFAOYSA-N 449.461 3.841 0 50 IHAA Cc1nc(N2CCC[C@H]2C(=O)NCc2cccc(-n3cccn3)c2)nc2ccc(F)cc12 12149559 XAHYEHYJZIOZHQ-QFIPXVFZSA-N 430.487 3.548 0 50 IHAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(CCc2ccccc2)CC3)cc1 14749830 ZTLWQQAPPUGPOV-UHFFFAOYSA-N 449.595 3.988 0 50 IHAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN([C@@H](C)CSC)CC3)C2=O)cc1 14750307 RJGOXDAOFAHJNO-SFHVURJKSA-N 433.618 3.702 0 50 IHAA O=C(NCCc1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2)C1CCCCC1 20210572 WWOOMAKCJIOTLL-UHFFFAOYSA-N 449.521 3.594 0 50 IHAA COc1ccc(C2=NO[C@@H](C(=O)Nc3ncn(Cc4ccc(Cl)cc4Cl)n3)C2)cc1 20601990 JUPWFTBLRAPIRE-GOSISDBHSA-N 446.294 3.774 0 50 IHAA O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239025489 BRUQSFDXZJCSQY-ZFGLVRGFSA-N 446.934 3.943 0 50 IHAA COc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)C(=O)c1ccccc1C 239309986 HZMFNTWEHUTWIU-KHTMQFLISA-N 442.515 3.661 0 50 IHAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)c(OC)c1 239415265 UBZIBLXCIWQIKU-XPWALMASSA-N 448.450 3.894 0 50 IHAA Cc1ccccc1C(=O)N1CCC(C(=O)O[C@H](C)C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)CC1 248158674 NHMVATQGINAGPQ-DFVPKCKXSA-N 440.584 3.720 0 50 IHAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)NCCc1ccccc1)N(S(=O)(=O)c1ccccc1)C[C@]32C 253390753 RKUMCBUNWKLRSI-ZBCONREDSA-N 438.593 3.615 0 50 IHAA CN(C)C1(CNC(=O)c2c[nH]nc2-c2cccc(OC(F)F)c2)Cc2ccccc2C1 464078125 WSRWOZFKCOKBLH-UHFFFAOYSA-N 426.467 3.507 0 50 IHAA Cc1noc(C)c1S(=O)(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857699074 GXWUUCZSJARRAX-OAQYLSRUSA-N 447.601 3.552 0 50 IHAA O=C(CCc1ccccc1)N1CCC(C(=O)N2CCC[C@H]2CN2CCCCCC2)CC1 1875265139 LMGIDMNKRCZPTK-DEOSSOPVSA-N 425.617 3.725 0 50 IHAA COC(=O)NCc1ccc(Nc2cc(-n3nc(C)c(Br)c3C)ncn2)cc1 1875309332 IIKFRSZYVPSKCN-UHFFFAOYSA-N 431.294 3.641 0 50 IHAA Cc1ccc(-c2nn(-c3ccccc3Cl)cc2CNCCCn2ccc(O)nc2=O)cc1 2325825124 FNYHCQGXOZWFKX-UHFFFAOYSA-N 449.942 3.943 0 50 IHAA Cc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1 2988344 JDNRAQWZJGNNGX-UHFFFAOYSA-N 444.578 3.833 0 50 IHAA CCC(CC)CN1CCC([C@]2(C)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)CC1 12039433 NKCFBDNHBFXYGP-DEOSSOPVSA-N 431.577 3.663 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCCc1ccc(F)cc1)CC3 12247816 MTZVDOYWHWAHRH-GOSISDBHSA-N 434.540 3.730 0 50 IHAA CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 12291654 OXYQSKGJXKRNST-TXPKVOOTSA-N 442.821 3.843 0 50 IHAA COc1ccccc1CCN1CCC(CN(C)C(=O)c2cccc(OC)c2OC)CC1 12299317 UBAIPYWPHCLLQS-UHFFFAOYSA-N 426.557 3.739 0 50 IHAA Cc1cnc(-n2ncc(C(=O)N(C)CCCN(C)C)c2C(C)C)nc1-c1ccc(F)cc1 12451883 ZGRFXTHYPHZDPS-UHFFFAOYSA-N 438.551 3.924 0 50 IHAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc2ccccc12)NCCc1ccccc1Cl 12589849 JCRZSFOROVKOIF-QHCPKHFHSA-N 435.955 3.543 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCc2cn3ccccc3n2)C1 15078492 XLVITAXRTXXTFP-RUZDIDTESA-N 437.515 3.821 0 50 IHAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 15821928 PAHHHLFIIVNDKB-UHFFFAOYSA-N 432.904 3.991 0 50 IHAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 16212919 LMIPLAQURCUKQZ-OAHLLOKOSA-N 426.494 3.608 0 50 IHAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1 17096255 OBUSWCIEJFNAOC-AWEZNQCLSA-N 428.963 3.561 0 50 IHAA O=C(N[C@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19800066 NCLSRMNJNUCELB-AAEUAGOBSA-N 430.557 3.644 0 50 IHAA COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C(C)C)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 25581095 BHFXHZDHXBBNKM-WFXMLNOXSA-N 436.430 3.923 0 50 IHAA CC(C)(C)OC(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O 38940879 XSJLVJKSNJBYAP-UHFFFAOYSA-N 440.496 3.847 0 50 IHAA COc1ccc(CO[C@H]2[C@H]3OC(C)(C)O[C@@H]3[C@@H](COCc3ccccc3)O[C@H]2OC)cc1 101083785 BAIZHVCQJXUTMV-URYYLNOGSA-N 444.524 3.689 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(C)cc2)cc1 101435427 VKKCAAJURTUPKM-NPPFBWRTSA-N 428.554 3.504 0 50 IHAA COC(=O)[C@@H](CCSC)NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O 209313519 GSDAULLTINYRGA-GOSISDBHSA-N 445.537 3.808 0 50 IHAA Cc1c(C)c2cc(Cl)c(OCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)cc2oc1=O 334160894 SMAAEEZQLDVJIR-APWZRJJASA-N 432.948 3.823 0 50 IHAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCC[C@H]3c3nc(-c4ccncc4)no3)c2)n1 952972610 QPHYVOKLPFVNDI-NRFANRHFSA-N 428.496 3.971 0 50 IHAA CC(C)=CCN1CCC[C@@]2(CCc3c2nc(-c2cccnc2)[nH]c3=NCc2ncc[nH]2)C1 1875245400 YCBXJAYTQCEVTL-RUZDIDTESA-N 429.572 3.542 0 50 IHAA CCn1c(-c2ccc(Cl)cc2)nn(CN2CC[C@](C(N)=O)(c3ccccc3)C2)c1=S 1875302827 IIZLXFYPPVYVKF-JOCHJYFZSA-N 441.988 3.841 0 50 IHAA COc1cccc2c1C1(CCN(C(=O)c3cnc(-c4cccnc4)nc3C)CC1)OCC2 2356170956 GCPYMIDWIFJEPN-UHFFFAOYSA-N 430.508 3.560 0 50 IHAA COc1cc(C(=O)Nc2ccc(I)cc2C)cc(OC)c1OC 622461 KZFYYRGOIUAVOJ-UHFFFAOYSA-N 427.238 3.878 0 50 IHAA COc1cc(C2=N/C(=C/c3ccccc3OC(=O)c3ccco3)C(=O)O2)cc(OC)c1OC 881391 ZZLGQHNDAXKDJP-LFIBNONCSA-N 449.415 3.869 0 50 IHAA CCOc1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 1110759 UKTJQLLTGKNAGA-UHFFFAOYSA-N 441.347 3.561 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccccc2Cl)cc1 1129255 NZSLTBJDWXQBTQ-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA Cc1cc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)ccc1Br 3017032 YJOHMYQLWUMWPN-UHFFFAOYSA-N 429.380 3.530 0 50 IHAA COc1cccc(CCNC(=O)c2sc3ncnc(NC[C@@H]4CCCO4)c3c2C)c1 11869306 OMXDYHAYHBCOFK-KRWDZBQOSA-N 426.542 3.572 0 50 IHAA CCOC(=O)c1cc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)n(C)n1 12410691 DSKIQGHHYKTSLH-UHFFFAOYSA-N 436.299 3.709 0 50 IHAA O=C(CC[C@@H]1CCCN(c2ccc3ccccc3n2)C1)N1CCN(c2ccccn2)CC1 12596292 ULTUYGKTZCMTBN-NRFANRHFSA-N 429.568 3.975 0 50 IHAA Cc1cc(C)cc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)c1 20782119 SNIQEMCFNDJKCO-OAQYLSRUSA-N 431.584 3.763 0 50 IHAA Cc1c(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)c(=O)n(-c2ccccc2)n1C 55153035 YJUQAVOIBDXEDA-SFHVURJKSA-N 433.581 3.853 0 50 IHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101929435 LPNOYEFPIFIARZ-MOXQZVSFSA-N 448.906 3.696 0 50 IHAA Cc1ccc(-c2ncc(C(=O)Nc3cc(N4CCCS4(=O)=O)ccc3O)s2)c(C)c1 116196863 KTQDKPPKZMQWAP-UHFFFAOYSA-N 443.550 3.925 0 50 IHAA Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239302500 FJFUIZSRDOWKSF-SQXIKUFJSA-N 437.721 3.545 0 50 IHAA CC1(C)C[C@H](NC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(F)cc2O1 482258849 COAANXQKUZGPJF-NRFANRHFSA-N 427.520 3.760 0 50 IHAA COc1cccc(CN(CCc2c[nH]c3ccccc23)C(=O)[C@@H]2CCCN(C(N)=O)C2)c1 952972666 PXJGDPYKFDDJBF-HXUWFJFHSA-N 434.540 3.539 0 50 IHAA CC(C)C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 1070297 BRGYEVNDARHPQX-UHFFFAOYSA-N 444.988 3.771 0 50 IHAA COc1ccc(CN(C)C(=O)CC[C@@]2(Cc3ccsc3)CCC(=O)N2)c2cccnc12 11782405 ZRYXIJXARBWPDD-XMMPIXPASA-N 437.565 3.935 0 50 IHAA COc1cccc([C@@H](C)NC(=O)CC[C@@]2(Cc3cc(OC)ccc3F)CCC(=O)N2)c1 11973053 SNGYAJBQOOUBEB-GYCJOSAFSA-N 428.504 3.692 0 50 IHAA Cc1cc(=O)c(C(=O)N(C)[C@H](C)c2ccco2)c(CCc2ccccc2)n1CCN(C)C 12326756 AKVHRUHGYACPLE-HXUWFJFHSA-N 435.568 3.930 0 50 IHAA COc1cc(CNCCOc2ccccc2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12594088 AGSFPQOBDIHKKN-HSZRJFAPSA-N 442.600 3.868 0 50 IHAA O=C(Cn1cccn1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 14994884 RKMCVXABMYVDQY-QHCPKHFHSA-N 437.515 3.852 0 50 IHAA Cc1cc(C(F)(F)F)nc(CNC(=O)[C@@H]2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1 15074665 QYFODRFMJRDNRT-CQSZACIVSA-N 440.853 3.512 0 50 IHAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cn2nc(C)nc2C)O3)s1 19639057 NOWFKINSTVXGJF-MRXNPFEDSA-N 444.944 3.599 0 50 IHAA CCn1ncc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1C 23231805 GNXJFAFXXXITRA-XMMPIXPASA-N 437.632 3.548 0 50 IHAA CC(C)CN1C[C@H](NCc2c(F)cccc2F)C[C@H]1C(=O)NCCc1ccccc1F 23338441 FRMMOZFCLNTKJE-JPYJTQIMSA-N 433.518 3.651 0 50 IHAA Cc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc(-n2cnc(C)c2C)n1 72117423 DSWRAAJTOZPUHC-UHFFFAOYSA-N 444.461 3.569 0 50 IHAA O=C(CS[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)Nc1ccc(Br)cc1 100271371 CPKBLHYIIVQGLW-HNNXBMFYSA-N 437.290 3.592 0 50 IHAA CCn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21 100498495 ZPWGTUXEOPRRHC-UHFFFAOYSA-N 434.233 3.584 0 50 IHAA O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 136634105 VARXRXVMXBPTGE-PWRODBHTSA-N 432.407 3.575 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C(C)C)[C@@H](O)c2ccccc2)ccc1C 225727754 AQONACAUCWPLRP-YADHBBJMSA-N 432.586 3.514 0 50 IHAA CC(=O)OC[C@]12CC[C@@H]3[C@H](C[C@H](OC(C)=O)[C@H]4CC(=O)CC[C@@]43C)[C@H]1C[C@@H](OC(C)=O)C2 254834726 IHYPOAFAUZNFQR-CLYQZSFASA-N 448.556 3.615 0 50 IHAA CSCC(=O)NCc1nc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)oc1C 299764231 YNAAWAXUQNZEQT-UHFFFAOYSA-N 449.529 3.569 0 50 IHAA O=C1OC[C@]2(Cc3ccccc3)CN(Cc3cnc4c(-c5ccccc5)cnn4c3)CCN12 1857677897 PZMAVHRESQRUBH-SANMLTNESA-N 439.519 3.646 0 50 IHAA O=C(NCCn1c(O)nc2ccccc21)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2 1875263630 PCEVCPGKQBQCDL-UHFFFAOYSA-N 438.871 3.592 0 50 IHAA C[C@](NC(=O)c1cc(=O)c(OCc2ccc(F)cc2)co1)(C(=O)O)c1ccccc1Cl 2325851495 AFTIKUOYQUSLPF-JOCHJYFZSA-N 445.830 3.741 0 50 IHAA Cc1cc(F)cc(C(=O)N2CCC[S@](=O)(=NC(=O)[C@]3(C)CCc4ccccc43)CC2)c1 2332238379 PYPCGKKAGLNGRA-WBBHLRKXSA-N 442.556 3.879 0 50 IHAA CCc1cccc(C(=O)N2CCC[S@](=O)(=NC(=O)[C@H](C)Cc3ccccc3F)CC2)n1 2332238655 HCESMCNARURBSF-AUMHUTNHSA-N 445.560 3.502 0 50 IHAA COc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 869449 NFJPECHACBUDGT-UHFFFAOYSA-N 442.512 3.654 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1 1079255 NBMKQMCGFPLLRK-UHFFFAOYSA-N 436.489 3.682 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2)c2ccccc2)cc1 1167575 KZTLYZHDUHHGPP-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 2392280 SMLJSDLXJRGOKW-UHFFFAOYSA-N 440.496 3.847 0 50 IHAA in-vitro CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1 4195793 PQDLRMDJYZIBPF-OAHLLOKOSA-N 446.429 3.830 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(Cl)ccc2OC)c1 9490939 PMSCWKPMRFSMMD-UHFFFAOYSA-N 426.922 3.640 0 50 IHAA COc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(C)cc4C(=O)O)cc3C2=O)cc1 12354023 ZXYGVNWMYLPLHX-UHFFFAOYSA-N 430.416 3.755 0 50 IHAA CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@H](NCc1nc3ccccc3s1)CC2 14754953 KOQSNKLPKGBFQN-GOSISDBHSA-N 445.592 3.742 0 50 IHAA CC(=O)Nc1cc(C(=O)N(C)CC[C@H]2CCCCO2)cc2ncn(CCc3ccccn3)c12 14969747 HRQHOHSAESIKAY-OAQYLSRUSA-N 449.555 3.664 0 50 IHAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2 14997463 GCKUVMYEOLEGOO-GOSISDBHSA-N 437.975 3.800 0 50 IHAA CCOC(=O)c1cc(C)nc(N2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3C)C2)n1 15072347 BCPVSOFJWMCZGI-GOSISDBHSA-N 440.544 3.914 0 50 IHAA CN(c1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1)S(C)(=O)=O 19831999 DVJDXLQARYGDAZ-UHFFFAOYSA-N 449.576 3.893 0 50 IHAA O=C(NCC1(N2CCOCC2)CCCCCC1)c1cn(Cc2cccc3ccccc23)nn1 19841959 ITWRJHFXSQYNSD-UHFFFAOYSA-N 447.583 3.635 0 50 IHAA O=C1N[C@@](NCc2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(OC(F)(F)F)cc1 19848503 VZMWBSBMXYGPSI-MRXNPFEDSA-N 433.308 3.690 0 50 IHAA Cc1ncn(-c2cc(N3CCN(C(=O)Nc4ccc5ccccc5c4)CC3)ncn2)c1C 82230477 QIPITVYWEVFVQT-UHFFFAOYSA-N 427.512 3.786 0 50 IHAA COc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c(OC)c1 169755696 UUDLWHGXOBDXJM-MRXNPFEDSA-N 426.904 3.756 0 50 IHAA CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@]12NC(=O)N(Cc1cccc3cccnc13)C2=O 170647404 XFASOVMXYUSYLI-UUOWRZLLSA-N 438.528 3.740 0 50 IHAA COc1ccc2c(C)c(CCC(=O)Nc3cc(N4CCNC4=O)ccc3C)c(=O)oc2c1 225610237 QGVWEJPYWFNGRK-UHFFFAOYSA-N 435.480 3.519 0 50 IHAA Cc1ccccc1[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 759298978 PIUHYBPQADVPAF-DNQXCXABSA-N 440.499 3.763 0 50 IHAA Cc1ccccc1[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1443967093 OUMQQBSKUFMXBQ-OIBXWCBGSA-N 426.532 3.542 0 50 IHAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)N2CC=C(c3ccccc3)CC2)C1 1857705832 XMVZJMVMMCXAIK-CMTIAEDTSA-N 437.628 3.515 0 50 IHAA CC(C)N1CC[C@H](C(=O)N2CC[C@@H](C(F)(F)F)C3(CCC3)C2)[C@H](c2cnn(C)c2)C1 1875391949 GGFPTZCGESSEAS-GBESFXJTSA-N 426.527 3.815 0 50 IHAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)n2)cc1 1158530 VJYWMVSGWJHIMF-UHFFFAOYSA-N 429.523 3.963 0 50 IHAA COC(=O)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(=O)OC)cc3)c2)cc1 1178274 FLBAYEZXYBKUPH-UHFFFAOYSA-N 434.400 3.698 0 50 IHAA CCOc1ccccc1/C=c1/sc2nc(-c3ccc(Br)cc3)nn2c1=O 2533580 ZIBHGHYRCSPPGB-LFIBNONCSA-N 428.311 3.527 0 50 IHAA Cc1ccc(OCCN(C)C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)cc1 11713471 KZBKMQMHRQVPLJ-UHFFFAOYSA-N 436.552 3.926 0 50 IHAA CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1cccc(O)c1)CC2 14533344 JLCFSSUROXAVIE-UHFFFAOYSA-N 435.524 3.575 0 50 IHAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccnc1)CC2 14733668 PTOXNMUYTODNKP-UHFFFAOYSA-N 432.568 3.504 0 50 IHAA CN(Cc1cccc(F)c1)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 55168148 ZEDLWAVNPSFHLP-HXUWFJFHSA-N 427.549 3.916 0 50 IHAA CCC(=O)[C@@H]1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)C1 55242729 XFWUMGRBHDSPKI-HXUWFJFHSA-N 435.634 3.838 0 50 IHAA O=C(c1ccc(F)c(F)c1)N1CCC2(CC1)NC(c1cccc(Br)c1)=NO2 169754952 LEQJCLBEPZGNOU-UHFFFAOYSA-N 436.256 3.641 0 50 IHAA Cc1ccc(N2C[C@H](c3noc(C4CCN(C(=O)c5ccccc5)CC4)n3)CC2=O)cc1 169762101 VFKDTGWLAFJDNY-HXUWFJFHSA-N 430.508 3.918 0 50 IHAA Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239090998 HONXHCHJQHOCID-SMUKYFJDSA-N 440.543 3.906 0 50 IHAA O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 253414142 WPFNGTUYTLJJSF-RTWAWAEBSA-N 430.508 3.562 0 50 IHAA biogenic CN1CCC(N2CCC(CCNC(=O)Nc3ccc4c(cnn4C(F)F)c3)CC2)CC1 1875264525 MMQFLOZORFOGAN-UHFFFAOYSA-N 434.535 3.749 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 2753673 JDDOBOUNWINRQY-UHFFFAOYSA-N 428.418 3.695 0 50 IHAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc(C)cc(C)c2)sc(C(=O)OC)c1C 2857577 YHINMXTUPCPRGZ-UHFFFAOYSA-N 434.539 3.763 0 50 IHAA CC(=O)Nc1ccc(NC(=O)[C@@H](C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)cc1 12001115 UYQQIEKCDCYTAR-QGZVFWFLSA-N 443.507 3.962 0 50 IHAA CO[C@@H](c1ccc2c(c1)CN(C(=O)c1ccc(-n3cnnn3)cc1)CCO2)C1CCCCC1 12098803 SJECJEIINPUPTG-XMMPIXPASA-N 447.539 3.965 0 50 IHAA Cc1nc2ccccc2n1CCC(=O)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 12304823 GCIKEXSJQLINDE-UHFFFAOYSA-N 436.560 3.780 0 50 IHAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)NCc1cccc(-n2cccn2)c1 12589669 IDERHKNESYADAX-UHFFFAOYSA-N 440.507 3.771 0 50 IHAA O=c1c(CNCCc2nc3ccccc3[nH]2)cc2ccc(F)cc2n1Cc1ccccn1 19218811 XQQVWRCRJGAINY-UHFFFAOYSA-N 427.483 3.793 0 50 IHAA COc1cccc(CN2C[C@H](NCc3cc(C)ccc3C)C[C@H]2C(=O)NC(C)C)c1OC 39551411 OCUGOFIMQVMRIC-PKTZIBPZSA-N 439.600 3.578 0 50 IHAA Cc1cccc(N2CCC(NS(=O)(=O)c3cnc4onc(-c5ccccc5)c4c3)CC2)n1 225393252 JUYOWTJEZLLYBS-UHFFFAOYSA-N 449.536 3.541 0 50 IHAA C[C@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc(OCc3cccnc3)c2)no1 225508566 LLFGCRDSXLFUCR-VWLOTQADSA-N 442.475 3.574 0 50 IHAA Cc1ccc(NC(=O)[C@@H]2CC[C@H](CNC(=O)OC(C)(C)C)O2)c(OCC(F)(F)F)c1 252501286 UDMACDZSRLMCCX-HIFRSBDPSA-N 432.439 3.947 0 50 IHAA CC[C@H](C)c1ccccc1OCC(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1 485612400 ZDQACGPHHASTGI-ZDUSSCGKSA-N 428.480 3.798 0 50 IHAA O=C(c1cc(=NCc2ccccc2)cc[nH]1)N1CCC([C@@H](O)c2cc(F)ccc2F)CC1 1299214981 CDRIPEOYEYDYDY-XMMPIXPASA-N 437.490 3.980 0 50 IHAA Cc1ccc(-n2nc(C)c(CC(=O)N3CCC[C@H]([C@H]4C[C@H](N)CCO4)C3)c2C)cc1Cl 1775988733 DOVJINVLILQGGO-YCRNBWNJSA-N 445.007 3.738 0 50 IHAA O=C(c1ccn2ncnc2c1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857705497 JWUQIMWDHMQWQO-QHCPKHFHSA-N 447.583 3.831 0 50 IHAA O=C(N1CCc2ccc([C@@H](O)CN[C@@H]3CCCc4ccc(F)cc43)cc2C1)C(F)(F)F 1875309566 CMQJGDIYHQSXIE-RTWAWAEBSA-N 436.449 3.973 0 50 IHAA COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H]3CCc4ccc(C)cc43)CC2=O)cc1Cl 2325722624 JXWCFHPFXRGRBA-YJBOKZPZSA-N 428.916 3.822 0 50 IHAA CCSC[C@H](C)N(C)c1nnc(CC)n1CCc1ccc(OCC(F)(F)F)nc1 2325843001 PNYLLMQUNGMALY-AWEZNQCLSA-N 431.528 3.997 0 50 IHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NCCc3ccccc3)cc2)c1C 1080478 KRQPVTBTEFGZPF-UHFFFAOYSA-N 430.555 3.621 0 50 IHAA COC(=O)Cc1c(C)c2ccc(OCc3cc(OC)c(OC)c(OC)c3)c(C)c2oc1=O 1156115 ICKBMHJVMQHFRB-UHFFFAOYSA-N 442.464 3.730 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 2301850 HQQROBVFRQLKCY-FQWPPLDYSA-N 446.572 3.922 0 50 IHAA CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(C(=O)OC)c1C 2845675 OADUNMJQSVXQRF-UHFFFAOYSA-N 437.342 3.968 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(F)cc2)cc1 2880158 VGJLULFTJGXRCQ-UHFFFAOYSA-N 434.533 3.678 0 50 IHAA O=C(CCc1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@H]2C(=O)N1CCc2ccccc2C1 11967860 CXLLDBZOOAZJPZ-QFIPXVFZSA-N 446.547 3.562 0 50 IHAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)C1 12218951 SLSHNPASUAGRFB-SFHVURJKSA-N 438.601 3.872 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1ccc(OC)cc1 19646881 TZYQMIZJZDRMII-UHFFFAOYSA-N 448.346 3.862 0 50 IHAA CC(C)(C)c1ccc(NC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)cc1 44921804 VBWPMBAHXZXZDX-UHFFFAOYSA-N 445.567 3.506 0 50 IHAA O=C(O)COCCN1CCN(CCCCOc2ccc(-c3ccc(F)cc3F)cc2)CC1 45068914 GYQAHJOHIGXPHL-UHFFFAOYSA-N 448.510 3.510 0 50 IHAA O=C(Cc1ccc(OC(F)(F)F)cc1)NCc1nnc2ccc(-c3ccc(F)cc3)nn12 169778402 BXRHHVRVSKUQND-UHFFFAOYSA-N 445.376 3.688 0 50 IHAA CCOC(=O)C1=C(COc2ccc(NC(=O)OC(C)(C)C)cc2Cl)NC(=O)N[C@@H]1C 170611068 NYDBNSMOZOAVOM-LLVKDONJSA-N 439.896 3.584 0 50 IHAA CCOc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239121241 JNZQZRHVKSSGPE-PPMYUTJDSA-N 428.488 3.895 0 50 IHAA CN(Cc1cc(Br)cs1)C(=O)CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC(C)(C)C)C2 253431969 ZBZHIBLBCPZZPN-BPUTZDHNSA-N 443.407 3.664 0 50 IHAA COc1ccc(C(=O)[C@@H](NCCCN(C)c2ccccc2)c2oc(C)cc(=O)c2O)cc1 1776111919 XQGXWYUWMHSVMK-JOCHJYFZSA-N 436.508 3.703 0 50 IHAA CCc1oc2ccccc2c1CN(C)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 2325715277 AXYNWPVEBQYEAI-UHFFFAOYSA-N 432.524 3.864 0 50 IHAA C[C@H](C(=O)N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1 2325827570 KFPHRCLDMVIXSI-YJYMSZOUSA-N 443.872 3.997 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1Br 836009 FXTDLLVNLZOGPR-UHFFFAOYSA-N 438.328 3.959 0 50 IHAA COc1cccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 1462248 UPTKTRUCQNJEQM-DLBZAZTESA-N 427.309 3.614 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc(C)c(C)c2c1=O 2195608 XBWCCNGTRURSQA-UHFFFAOYSA-N 430.555 3.784 0 50 IHAA Cc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)C[C@H]2C)c1 9251922 OGJFGQHRTRRBOW-GOSISDBHSA-N 441.959 3.891 0 50 IHAA CC[C@@H]1CCCCN1C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 11661644 MPEWLIGEGFKERL-MRXNPFEDSA-N 428.982 3.548 0 50 IHAA COc1cccc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)c4ccccc4)C3)CCC(=O)N2)c1 11882445 FUAZVCVCKMGZRE-WXVAWEFUSA-N 448.563 3.788 0 50 IHAA CN1CCC(N2CCC(CN(Cc3ccncc3)C(=O)c3c(F)cccc3F)CC2)CC1 12434613 TWWQEKPMQJAFTC-UHFFFAOYSA-N 442.554 3.808 0 50 IHAA CCC(=O)N1CCN(c2ccc(C(=O)c3ccc(OC)c(Br)c3)cc2F)CC1 15686428 ICIFXQKKCGHBFI-UHFFFAOYSA-N 449.320 3.886 0 50 IHAA Cc1ccccc1[C@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)C1 751154017 SMCMDWJLCMRHNG-IDISGSTGSA-N 441.531 3.931 0 50 IHAA NC(=O)c1ccc(CNC(=O)c2cc3ccccc3n2CCOc2ccccc2Cl)cn1 1875253493 PQWDZFBIUIFJSZ-UHFFFAOYSA-N 448.910 3.798 0 50 IHAA Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 999350 NLFJLMOIXJFXNH-UHFFFAOYSA-N 428.418 3.729 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2OC)cc1 1150219 SGQVVBDIVYZINS-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA Cc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1198656 WQLQFXZJQOKMGZ-UHFFFAOYSA-N 426.513 3.954 0 50 IHAA O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NC1CCCCCC1 1210912 NJZLLLMTSANZTD-UHFFFAOYSA-N 433.508 3.764 0 50 IHAA COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccncc3)n1N)oc1ccccc12 2865612 WVHXCNCWJBVSCE-UHFFFAOYSA-N 446.492 3.693 0 50 IHAA COC(=O)CCC(=O)Nc1ccc(-c2ccc(NC(=O)CCC(=O)OC)c(C)c2)cc1C 6143129 YPLGVOQEPGHVLN-UHFFFAOYSA-N 440.496 3.754 0 50 IHAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cccc(F)c3)C2)c1 9392228 VESJYDMFBDEOQX-LJQANCHMSA-N 427.457 3.782 0 50 IHAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cn1nccc1C)C2 12028201 YGYPLWZVGRKVLL-UHFFFAOYSA-N 434.521 3.898 0 50 IHAA Cc1cc(=O)c(C(=O)NCc2ccon2)c2n1-c1ccccc1S[C@H](c1ccccn1)C2 12079007 NAOHHJXQPULKMO-QFIPXVFZSA-N 444.516 3.848 0 50 IHAA Cc1cc(=O)c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c(CC2CCCC2)n1C 14995525 FJVIRIYNGGQYLL-XMMPIXPASA-N 447.623 3.742 0 50 IHAA OCC[C@@H]1CN(C2CCN(c3ccccc3F)CC2)CCN1CCCc1ccccc1 20255048 MBTPYOJVLTYDPO-XMMPIXPASA-N 425.592 3.796 0 50 IHAA CCC(=O)[C@H]1CCCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)C1 55242732 XFWUMGRBHDSPKI-FQEVSTJZSA-N 435.634 3.838 0 50 IHAA CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C)c(C)c4)ccn3n2)cc1 169775904 SRMGGFSIMZTSQE-UHFFFAOYSA-N 430.508 3.609 0 50 IHAA CO[C@@H]1C[C@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)c2cnc(C)n2-c2ccccc2)C1 1875254763 HIIXBRLREPNDNE-TZIWHRDSSA-N 428.496 3.568 0 50 IHAA Cc1ccc(C)n1NC(=O)c1ccc(OS(=O)(=O)c2cnc(-c3ccccc3)nc2)cc1 1875264962 KUUOODZVUZYDIW-UHFFFAOYSA-N 448.504 3.714 0 50 IHAA CN(C)c1nc2c(C(=O)N3CC4(CNC(=O)OC(C)(C)C)CCC3CC4)cccc2o1 2325824768 PQMOPJHAZVYCPM-UHFFFAOYSA-N 428.533 3.803 0 50 IHAA COc1ccc(C)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 642105 GQDDSCSRELCBIV-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA COc1ccc(OC)c(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1 707346 DGOANQMJLNHLKM-UHFFFAOYSA-N 428.400 3.673 0 50 IHAA COCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2868555 ROANGUROGXMNMF-UHFFFAOYSA-N 445.368 3.650 0 50 IHAA Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc(=O)c2c1 8612367 FCCZHERWVMITOT-MRXNPFEDSA-N 440.521 3.917 0 50 IHAA O=C1/C(=c2\sc3nc4ccccc4n3c2=O)c2ccccc2N1Cc1ccc(F)cc1 9045240 DRAIIRKTMOUFEV-MRCUWXFGSA-N 427.460 3.513 0 50 IHAA COc1ccc(CCNC(=O)c2cc(COc3ccccc3SC)on2)c(OC)c1 12571837 QHTHXRZOHXHQKY-UHFFFAOYSA-N 428.510 3.965 0 50 IHAA COC(=O)c1ccc(CN2CC[C@H]3[C@H](CCCN3C(=O)[C@H](OC)c3ccccc3)C2)cc1 14957261 SJVYLDOMOSAZMX-TZRRMPRUSA-N 436.552 3.674 0 50 IHAA COCCN(C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1C1CC1)C(C)C 15004278 JVMKJANROSXCSD-UHFFFAOYSA-N 435.528 3.712 0 50 IHAA CCN1C(=O)/C(=C\c2cn(C)nc2C)N=C1SCC(=O)Nc1cccc2ccccc12 17098514 XDAGMSJYSWXVGF-UDWIEESQSA-N 433.537 3.813 0 50 IHAA CC(=O)Oc1ccc2c(c1N)Oc1c(ccc(OC(C)=O)c1N)C2c1ccccc1C(=O)O 27644350 JASWSQSPRZOJQD-UHFFFAOYSA-N 448.431 3.686 0 50 IHAA in-vitro Cc1cnc(C)c(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)n1 55252763 BFJNZLDQUZGCQB-UHFFFAOYSA-N 440.551 3.979 0 50 IHAA Cc1nnc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@@H](C)[C@H]2C)o1 230142802 APHNVLSREYDQGY-PBFPGSCMSA-N 427.530 3.816 0 50 IHAA COc1cccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2)c1OC 242178853 XBLGRBRFPSMUDF-RBUKOAKNSA-N 426.513 3.837 0 50 IHAA COc1ccc(NC(=O)[C@]2(N3CCC3=O)CC[C@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 254410552 HARNOLVNZSGSSF-DYLHXGEVSA-N 434.536 3.829 0 50 IHAA Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2ccco2)CC(=O)N(Cc2ccccc2)C1=O 299768436 VJCHGTRKMYZKKU-AREMUKBSSA-N 430.504 3.834 0 50 IHAA CC[C@@H]1[C@H](C(=O)N2CCCC[C@H]2c2nnc3n2CCCC3)CCN1C(=O)OC(C)(C)C 408516909 AKHVSLFAGOVJTP-KURKYZTESA-N 431.581 3.704 0 50 IHAA COc1ccc2cc(C(=O)N[C@@H](c3ccccc3)c3nccn3C)sc(=O)c2c1OC 824519536 YBQJXHRMBBORCJ-IBGZPJMESA-N 435.505 3.532 0 50 IHAA O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1cccc(OCC(=O)N2CCCCC2)c1 952990397 VDWVLQKLZNWXTO-NRFANRHFSA-N 438.524 3.888 0 50 IHAA C[C@H]1CCN(C(=O)c2cccc3c[nH]nc23)C[C@@H]1CNC(=O)c1ccc2cnsc2c1 2325823837 GBMWIYIBKYDZLY-KSSFIOAISA-N 433.537 3.701 0 50 IHAA CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1 1108740 HMAWYTAGZBJCCL-CYBMUJFWSA-N 441.347 3.543 0 50 IHAA O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 1176445 QNVJEYMUDVBBPY-OAQYLSRUSA-N 447.874 3.973 0 50 IHAA COc1ccccc1CN1C[C@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)CCC1=O 12440168 GTZIPFVVKIZZMI-JOCHJYFZSA-N 434.536 3.555 0 50 IHAA CC(=O)N1CCC(N2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)CC1 12593243 QVSHFMIKVGYQBN-UHFFFAOYSA-N 448.007 3.867 0 50 IHAA COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1 12744936 POCNLDJHLSBTQV-QHCPKHFHSA-N 448.523 3.695 0 50 IHAA CCc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(F)cccc3F)n2)cc1NC(C)=O 16649248 MOCATZGXUBOVST-ZDUSSCGKSA-N 440.450 3.909 0 50 IHAA CCc1nn2c(ncc3c(=O)n(-c4nc(SC)n[nH]4)ccc32)c1-c1ccc(Cl)cc1 19821309 PBPUNFAFFUCLJL-UHFFFAOYSA-N 437.916 3.756 0 50 IHAA CCCCN(Cc1ccccc1)Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)[nH]1 59322871 MTHJKCLKGGDSIK-UHFFFAOYSA-N 447.535 3.836 0 50 IHAA CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1 84602267 GACOFEKSDCOVMV-RRYXBOBMSA-N 442.552 3.765 0 50 IHAA biogenic,in-vitro COc1ccc2c(C)c(CCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c(=O)oc2c1C 170613383 BNENPFSHOGSPLL-NQIIRXRSSA-N 426.557 3.732 0 50 IHAA Cc1cccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)c2ccccc2Cl)c1 238997298 ADMBSTHGQDPLIL-NJDAHSKKSA-N 439.943 3.929 0 50 IHAA CCOC(=O)[C@H](C(C)=O)[C@@H](c1ccc(OCCC(C)C)cc1)[C@H](C(C)=O)C(=O)OCC 245231256 ACWPHFJHVAZJCZ-KOUNCHBCSA-N 434.529 3.732 0 50 IHAA biogenic CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1CC(=O)N1CCC(C(=O)NCc2ccccc2)CC1 253433655 ZTQSUIMTSVFBAV-LEWJYISDSA-N 443.588 3.625 0 50 IHAA COc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2ccccc2OC2CCCC2)cc1OC 1529098339 APKDAPLLHDJBKO-JWQCQUIFSA-N 427.541 3.960 0 50 IHAA Cc1ccc(C)c(C(=O)NCCC[C@H](NC(=O)c2c(C)ncnc2C)c2ccccc2)n1 1875327075 YJZFHQZOEUULQQ-NRFANRHFSA-N 431.540 3.787 0 50 IHAA COc1ccccc1[C@@H](CCNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2 779475 SCMWEHBRSYGKHV-IBGZPJMESA-N 425.506 3.924 0 50 IHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 999410 BUTVTMFODWBBTQ-PBHICJAKSA-N 436.438 3.759 0 50 IHAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 8454155 ZOENROBWNOOKRU-OAHLLOKOSA-N 435.929 3.943 0 50 IHAA CCn1cc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)cn1 11873163 HWLMXJHBKFZPHU-UHFFFAOYSA-N 432.568 3.919 0 50 IHAA COc1cc(C[C@]2(CCC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CCC(=O)N2)ccc1F 12156366 XYBUGXMRQPHXFY-UQBPGWFLSA-N 442.506 3.961 0 50 IHAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)o1 12200664 VZOLBBZQSUFHAJ-HXUWFJFHSA-N 438.524 3.727 0 50 IHAA CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(Cc2cccn2-c2cccnc2)C1 12320666 UXKCPFWRSLIUIR-JOCHJYFZSA-N 431.584 3.961 0 50 IHAA COC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc2c1CC[C@@H](C)C2 19643962 PCKFIIKIZCYNNC-CQSZACIVSA-N 445.610 3.884 0 50 IHAA O=C(NCc1cccnc1)C1CCN(C2CCN(Cc3cc4ccccc4[nH]3)CC2)CC1 23431062 VSFCXJANEXZKNS-UHFFFAOYSA-N 431.584 3.556 0 50 IHAA NC1(C(=O)N2CC(=O)N(c3cccc(-c4ccccc4)c3)C[C@@H]2Cc2ccccc2)CC1 91595745 MQULDFTZTCOLME-DEOSSOPVSA-N 425.532 3.631 0 50 IHAA COc1cccc(NC(=O)COc2ccc(C(=O)NCCN3CCCC(C)(C)C3)cc2)c1 225529103 YDWCDPFNCZPTTI-UHFFFAOYSA-N 439.556 3.565 0 50 IHAA CCCOC(=O)c1ccc(NC(=O)c2nc(C)n(-c3ccc(OC(F)F)cc3)n2)cc1 261490628 QFYJWMPVHVAGSL-UHFFFAOYSA-N 430.411 3.996 0 50 IHAA Cc1ccc(-n2cnc3c2CCN(C(=O)c2cc(N4CCNC4=O)ccc2Cl)C3)cc1 489415923 RXLKCTVNHDEGOF-UHFFFAOYSA-N 435.915 3.562 0 50 IHAA O=C(N[C@@H](c1ccccc1)[C@@H]1CCOC1)C(=O)N1CC(Cc2ccccc2C(F)(F)F)C1 1875257689 JKLRBYSNPLEIPK-CTNGQTDRSA-N 446.469 3.600 0 50 IHAA O=C(CCc1ccsc1Br)N1CCN(C(=O)c2ccc(F)cc2)CC1 2325819503 HAJXNSHXEWEJHX-UHFFFAOYSA-N 425.323 3.567 0 50 IHAA O=C(c1cc(-c2ccc(O)cc2)[nH]n1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 2356138782 ICAVRRMISMYCQJ-UHFFFAOYSA-N 428.492 3.968 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(SC)c2)CC1 1050309 JEIDSMXUZPKQHK-UHFFFAOYSA-N 434.583 3.765 0 50 IHAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc2ncc(Br)cn2n1 1067953 LHXKBHZKAMWGQH-UHFFFAOYSA-N 443.280 3.745 0 50 IHAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NC2CCCCCC2)cc1)c1ccccc1 1139462 GGFMLJSWVJEBFY-GOSISDBHSA-N 430.570 3.944 0 50 IHAA CCCCOc1ccc(Br)cc1[C@H]1NC(=S)NC(C)=C1C(=O)OCC 2818545 OOHGBNTZKMEMRD-MRXNPFEDSA-N 427.364 3.984 0 50 IHAA Cc1cc(C)nc(N(CC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)C(N)=O)n1 2848535 DBEXVIIXCRBPAO-UHFFFAOYSA-N 442.479 3.939 0 50 IHAA O=C(COc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 2884411 RUCIIMFETWKYLL-UHFFFAOYSA-N 439.899 3.913 0 50 IHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 8425384 HATDRLMQIGREGQ-GOSISDBHSA-N 431.876 3.632 0 50 IHAA COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)c1c(OC)cccc1OC)C2 12098906 NFDXFMFHDBWJQG-UHFFFAOYSA-N 449.507 3.821 0 50 IHAA CCOCCCN[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 15005901 WLMSUBDVKVUOBI-LJQANCHMSA-N 425.598 3.964 0 50 IHAA CCn1c(C)cc(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c1C 19852017 CCNRTEYFUKEPMD-UHFFFAOYSA-N 439.585 3.513 0 50 IHAA Cc1c(Cl)cccc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757875 QWBULVIHPSUUHH-LJQANCHMSA-N 446.290 3.818 0 50 IHAA O=C([C@@H]1CSC(c2ccccc2O)=N1)N1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@@H]21 849131031 TXYQKYYLEXXXKS-GMISPTPDSA-N 447.604 3.623 0 50 IHAA N[C@@H]1CCCO[C@H]1C1CCN(C(=O)c2nn(-c3cccc(Cl)c3F)c3c2CCC3)CC1 1775989010 YTDPUBCPYJCJDR-VGSWGCGISA-N 446.954 3.512 0 50 IHAA COc1cc(OC)cc(C2(O)CCN(C(=O)c3ccccc3-n3ccc(C4CC4)n3)CC2)c1 1875341548 XMHYOGPKJDBBEY-UHFFFAOYSA-N 447.535 3.891 0 50 IHAA O=C1N(c2cccc(Cl)c2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 1096631 PNTDTKMOCWCINB-HOTGVXAUSA-N 430.835 3.971 0 50 IHAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1 8672244 LRGVFCRZKXPVPQ-GOSISDBHSA-N 431.583 3.883 0 50 IHAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2cccc(C)c2C)c(C)o1 11790067 BFSLPRDQQOOXPX-UHFFFAOYSA-N 427.526 3.958 0 50 IHAA CN(C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)C1CCOCC1 12003334 CIJLFJLXUSWECN-HHHXNRCGSA-N 446.547 3.540 0 50 IHAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2csc(SC)n2)C1 12112118 OTCPRJTTZKJAST-NRFANRHFSA-N 434.583 3.902 0 50 IHAA C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 12126698 OXPAAAUIWFDOHR-MRXNPFEDSA-N 448.552 3.544 0 50 IHAA O=C(c1ccc(N2CCC(NCc3cc4cc(F)ccc4[nH]3)CC2)cc1)N1CCOCC1 12156959 XJSCRTUAJVBJHV-UHFFFAOYSA-N 436.531 3.538 0 50 IHAA COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3csc(C(C)C)n3)o2)c1 12432608 HUDYEFLKFGFGQQ-UHFFFAOYSA-N 430.530 3.507 0 50 IHAA CCN(CC)[C@@H]1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1 12434876 GCAWPDFFMKKBCR-HSZRJFAPSA-N 436.600 3.681 0 50 IHAA Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)s1 14530387 IRIYQOSJEUUIBY-HXUWFJFHSA-N 427.570 3.654 0 50 IHAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(Cc3ccsc3)CC2=O)cc1 14732538 IVTQBXZTIDDNCT-HSZRJFAPSA-N 437.565 3.582 0 50 IHAA Cc1cnc(-n2ncc(C(=O)NC[C@H](C)O)c2-c2cccs2)nc1-c1ccc(F)cc1 14974974 RAXRQPJHYKXOFD-AWEZNQCLSA-N 437.500 3.616 0 50 IHAA O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCCN(C2CCN(Cc3ccco3)CC2)C1 77370123 SMUOUZVGEZLTNR-FQEVSTJZSA-N 433.556 3.780 0 50 IHAA O=C1C[C@@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 95399203 JCCUCNSTZNBEPR-LJQANCHMSA-N 426.879 3.867 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1C 101227404 HJDBUJZAZMPQSI-HTUUBCJYSA-N 429.472 3.655 0 50 IHAA CCOc1ccccc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)cc1 101671052 XLOIMEALIHJEKD-ZJOUEHCJSA-N 442.581 3.894 0 50 IHAA COC(=O)[C@H]1CN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)C[C@@H]1c1ccc(F)cc1F 170595325 NAXWCXHFPWRZBS-RTWAWAEBSA-N 441.474 3.832 0 50 IHAA CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCC(=O)N1CCC[C@@H]1c1ccccc1Cl 170595326 CHJXAZSUQAPUHA-RTBURBONSA-N 449.979 3.909 0 50 IHAA C[C@@H](C(=O)Nc1ccccc1N1CCCC1=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1 229532865 NKUMNROOTGMRFJ-HRAATJIYSA-N 427.932 3.867 0 50 IHAA O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCC(c3ncc4n3CCCC4)CC2)C1 469146648 UFYCLLLFPYURFB-HXUWFJFHSA-N 438.547 3.617 0 50 IHAA Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704298173 GOYWROBTYUDODE-SANMLTNESA-N 428.536 3.579 0 50 IHAA Cc1cc(C(=O)N2CCC[C@H]([C@H]3C[C@@H](N)CCO3)C2)nn1-c1ccc(Cl)cc1Cl 1775988793 IZXSUURWSZMAFV-DKICVRJWSA-N 437.371 3.846 0 50 IHAA NC(=O)[C@H]1CCCN(c2ccccc2CNC(=O)N2CCC[C@H]2/C=C/c2ccccc2)C1 1875258534 IFQRZWLXYAROSA-PNVKXUSSSA-N 432.568 3.776 0 50 IHAA COc1cccc(-n2nc(-c3ccc(N4CCCCC4)cc3)nc2CCc2nc[nH]n2)c1 1875340935 ZUTRDBONFIPYGV-UHFFFAOYSA-N 429.528 3.837 0 50 IHAA COc1cc(Br)c2[nH]c(=N[C@H]3C[C@H](OC(C)(C)C)C34CCC4)[nH]c(=N)c2c1 2325839852 HEHGFMMFVSGECJ-GJZGRUSLSA-N 435.366 3.774 0 50 IHAA COc1cccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc2)c1 1149260 LWIQSZXNXGLAAT-UHFFFAOYSA-N 432.448 3.807 0 50 IHAA Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2n1 2770246 NXUSKIPWOYJPSL-UHFFFAOYSA-N 439.300 3.748 0 50 IHAA CCOc1ccc(-n2nc(CO)c(C(=O)NCC(c3ccccc3)c3ccccc3)n2)cc1 8613638 JSACVOTWXXSDKE-UHFFFAOYSA-N 442.519 3.720 0 50 IHAA O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2cn3ccccc3n2)CC1 12194703 AJGHUVFRJOLZGW-UHFFFAOYSA-N 447.474 3.791 0 50 IHAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)c2n[nH]c4c2CCC4)C3)cc1OC 12246242 ZUSIXQQLJMVLDN-UHFFFAOYSA-N 449.507 3.626 0 50 IHAA COCCn1c(CN2CCCC[C@H]2c2nccs2)cnc1S(=O)(=O)CC(C)(C)C 12306326 JSTPLPPTIKYDRR-KRWDZBQOSA-N 440.635 3.533 0 50 IHAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NCc2cc(F)cc(F)c2)c1 12590676 BLHOUGAFKRJHHZ-UHFFFAOYSA-N 444.478 3.683 0 50 IHAA COc1ccc(OC)c(C(=O)NC[C@@H]2Cc3cc(-c4cnccn4)cc(Cl)c3O2)c1 14884854 WLSYMOYQHZRDJA-INIZCTEOSA-N 425.872 3.548 0 50 IHAA Cc1cccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 15821737 MYOQUYRJMPUYIQ-UHFFFAOYSA-N 449.576 3.539 0 50 IHAA CC[C@H](C(=O)NCc1cccc(C)c1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 15943070 HESDVRWXDBTULR-OAQYLSRUSA-N 429.524 3.775 0 50 IHAA COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CSc1ccccc1F 27646411 WXWNDRIOPFNYII-AJGRXUDCSA-N 442.593 3.930 0 50 IHAA in-vitro C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H]3c3ccsc3)cc2)C[C@@H](C)O1 229719884 XQUPNPJLIVFUQG-QINHECLXSA-N 434.583 3.523 0 50 IHAA CC[C@H](C)[C@H](NC(=O)CC[C@@H]1N=C(O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 252506993 WEXKBKYARZFHRP-ZRCAFCQKSA-N 433.512 3.876 0 50 IHAA COC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@]13O[C@]12[C@H]1C=C[C@H]3C1 257356520 ISHMZMOCWJFPSR-APFKREODSA-N 432.665 3.773 0 50 IHAA Cc1c[nH]c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)n1 299755488 AHGNJAOZZLMCRF-UHFFFAOYSA-N 433.556 3.551 0 50 IHAA CCOc1cc(-c2nn3c([C@H]4CCCN(C)C4)nnc3s2)cc(OCC)c1OCC 823362659 QBBTWLNYPJMLRH-AWEZNQCLSA-N 431.562 3.858 0 50 IHAA Cc1ccc(F)c2[nH]c(C(=O)N3CCNC(=O)[C@H]3c3ccc(OC(F)(F)F)cc3)cc12 1296362946 OCPRGWYSZCVNFX-GOSISDBHSA-N 435.377 3.827 0 50 IHAA O=C(NC1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1)c1ccc[nH]1 2325748906 RVZDATPMVCFFKJ-UHFFFAOYSA-N 428.536 3.672 0 50 IHAA COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c(OC)c1 692549 DVMLFUNQUVLSAD-UHFFFAOYSA-N 432.432 3.765 0 50 IHAA COc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1Cl 821389 FGTWPSHTHPUDHN-UHFFFAOYSA-N 447.738 3.516 0 50 IHAA CSc1nnc2c(n1)O[C@@H](c1ccc(I)o1)Nc1ccccc1-2 1199598 YFRNFCNXGDSRFI-ZDUSSCGKSA-N 438.250 3.961 0 50 IHAA COCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 2907557 PTNANGOACPRZMY-UHFFFAOYSA-N 438.549 3.767 0 50 IHAA CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 9262768 PHHSGWCWJLOQLQ-WOJGMQOQSA-N 430.457 3.908 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cccc4nonc34)C2)c(OC)c1 11946861 NYXZAQJNSVEDAW-QGZVFWFLSA-N 438.528 3.549 0 50 IHAA COc1ccc(-c2cc([C@@H]3CCCCCN3S(=O)(=O)N3CCCC3)no2)cc1OC 12187875 GPSPBICCCVTNEJ-SFHVURJKSA-N 435.546 3.617 0 50 IHAA COc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3ccccc3Cl)n2)cc1 12706685 GMZBMEULHSKNRT-UHFFFAOYSA-N 426.904 3.743 0 50 IHAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CNCc1nccs1 14954191 XPLGQPBFBOMPIG-UHFFFAOYSA-N 425.539 3.919 0 50 IHAA Cc1ccccc1N1CCN(C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 19908956 MVWWYUZPHVDEHS-DEOSSOPVSA-N 430.548 3.788 0 50 IHAA Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3C[C@H](C)O[C@]4(CCOC4)C3)cc12 225442327 BIZQSWZVWNCHPZ-RCDICMHDSA-N 429.517 3.614 0 50 IHAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5)C4)cc3)C(=O)[C@H]2C1 239274944 AZDCWFCABWWOPR-CTOYSFNJSA-N 446.503 3.571 0 50 IHAA Cc1cc(S(=O)(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)c(Cl)cc1F 253420913 NRJOBQPKUYMTTN-UHFFFAOYSA-N 425.913 3.678 0 50 IHAA O=C(NC[C@H]1CCCO1)c1ccc([C@@H]2CN(Cc3ccccc3)C(=O)c3ccccc32)o1 334162875 FVGHCODMDSNXSI-DENIHFKCSA-N 430.504 3.976 0 50 IHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCO[C@]5(CCc6ccccc65)C4)c3)cc21 475245567 XLTOLSPPWXUPPV-AREMUKBSSA-N 440.503 3.655 0 50 IHAA C[C@H](Oc1ccc(F)cc1Cl)C(=O)Nc1cccc(CN2CCC[C@@H](C(N)=O)C2)c1 1875258041 BBLRZTRDAWOHEQ-GOEBONIOSA-N 433.911 3.582 0 50 IHAA O=C(N[C@H]1CCCC[C@@]12CCCN(C(=O)c1ccnc(O)c1)C2)c1cncc2ccccc12 1875358727 HNACZHJFWSJRMP-NVQXNPDNSA-N 444.535 3.930 0 50 IHAA CCCc1cc(=O)n2[nH]c(=N[C@H](C)c3ccc(OCC(F)(F)F)c(OC)c3)sc2n1 2325704381 LAFNVPRSBLXPTE-LLVKDONJSA-N 442.463 3.648 0 50 IHAA O=C(Nc1ccccc1)Nc1ccc(C(=O)N[C@@H]2c3cccc(O)c3C[C@@H]2C(=O)O)cc1 2325821014 UCQXDGPOPJQAQB-PZJWPPBQSA-N 431.448 3.764 0 50 IHAA Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)c(Br)o2)cc1Br 2325828982 XFZIQIRREWTUCD-UHFFFAOYSA-N 437.109 3.540 0 50 IHAA O=c1c2c3c(sc2ncn1CCn1cnc2sc4c(c2c1=O)CCCC4)CCCC3 783692 UJVRHTGFSZEVGW-UHFFFAOYSA-N 438.578 3.687 0 50 IHAA CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc(Br)cc1 1064452 XQPRXLUAPNJTED-UHFFFAOYSA-N 437.359 3.587 0 50 IHAA COc1ccc(C(=O)COC(=O)[C@H](NC(=O)c2ccc(Br)cc2)C(C)C)cc1 2079184 YSGZUVSZKSTKNE-LJQANCHMSA-N 448.313 3.638 0 50 IHAA CCN(CC)C(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 8687370 NTLJAYXNYZANSA-GZTJUZNOSA-N 445.313 3.817 0 50 IHAA CCN(CC)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1-c1ccco1 12160499 NAAALFKBVNWODU-UHFFFAOYSA-N 431.452 3.800 0 50 IHAA COc1cc(/C=C/CN2CCC3(CC2)C[C@@H]3C(=O)N(C)Cc2cscn2)ccc1O 12192068 FLRWCJSFOQWDJZ-GNAXCBTBSA-N 427.570 3.631 0 50 IHAA O=C(N1CCc2ccccc21)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 13882234 RGMHFOMZFDJPBL-XFKLWTPLSA-N 427.346 3.925 0 50 IHAA O=C(O)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2OC[C@H]2CCCCO2)c1 170601021 DLENAGDCUFNLNX-MRXNPFEDSA-N 425.890 3.787 0 50 IHAA COc1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1O 199701478 RNGOFAFWPOOZJT-OAQYLSRUSA-N 433.460 3.935 0 50 IHAA Cc1cccc(Oc2ccc(NC(=O)COC(=O)CN3CC(=O)Nc4ccccc43)cc2)c1 733611688 JICOCDPLLGQXSQ-UHFFFAOYSA-N 445.475 3.728 0 50 IHAA O=S1(=O)CC[C@H](NCc2cc3cc4c(cc3nc2OCC2CCCCC2)CCC4)C1 828395501 HTBJHNZYDGKZMP-QFIPXVFZSA-N 428.598 3.959 0 50 IHAA C[C@@H](CN(C)C(=O)c1ccc(S(C)(=O)=O)cc1N)Oc1ccc(Cl)c(Cl)c1 1447701726 HTYULVUMEWJNGM-NSHDSACASA-N 431.341 3.519 0 50 IHAA O=C(O)[C@H]1CN(Cc2ccccc2OCCCCN2CCCCC2)CC12CCOCC2 1857691017 XUOBXEFYPANGNP-JOCHJYFZSA-N 430.589 3.645 0 50 IHAA Cc1ccncc1C(=O)N(Cc1cn([C@@H](Cc2ccc(Cl)cc2)C(=O)O)nn1)C(C)C 1875356726 VVKWEQUDTIOXGO-FQEVSTJZSA-N 441.919 3.554 0 50 IHAA Cc1sc(S(N)(=O)=O)cc1NC(=O)N[C@H]1C[C@H](c2ccc(Br)cc2)C1 2325737594 MERUVOHWEUAHII-AULYBMBSSA-N 444.376 3.534 0 50 IHAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 1128719 RPTGDLIAHUFWMD-UHFFFAOYSA-N 449.576 3.783 0 50 IHAA CN(C(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 1157116 FVSMCUCAYZGBAY-UHFFFAOYSA-N 437.359 3.900 0 50 IHAA CC[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc(Cl)cn1 1432407 ZUDLOIYSKQSZHT-INIZCTEOSA-N 443.960 3.626 0 50 IHAA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc(OC)c1OC 2502854 GHQBJWWIMAZMHI-IBGZPJMESA-N 448.541 3.562 0 50 IHAA O=C(CC[C@@]1(Cc2ccsc2)CCC(=O)N1)N[C@H](CCn1ccnc1)c1ccccc1 11790008 RGTPPVHBFNUVHJ-QPPBQGQZSA-N 436.581 3.864 0 50 IHAA COc1cc(OC)cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccccc4F)CC3)O2)c1 11839366 SEGRTPDOLDVHEL-FQEVSTJZSA-N 442.531 3.787 0 50 IHAA CCN1CCCC[C@H]1C(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1 12131143 VGXJEKVECLZGNP-VWLOTQADSA-N 433.596 3.840 0 50 IHAA O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)N1CCc2c(Cl)cccc2C1 12760256 ALBMFAFUNZJNPP-UHFFFAOYSA-N 425.872 3.560 0 50 IHAA CC[C@@H](COC)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 14993708 PUITVPYFABXGKL-IBGZPJMESA-N 431.540 3.850 0 50 IHAA COc1ccc(CN2CCN(Cc3cnn(-c4ccccc4)c3)C[C@@H]2CCO)c(C)c1C 19770815 IXTPRDXDGMZNLX-VWLOTQADSA-N 434.584 3.567 0 50 IHAA COc1cc(CN2CCN(Cc3ccc(OC(C)C)cc3)C[C@@H]2CCO)cc(OC)c1 19840635 FYWAUZBYVZFDBN-QFIPXVFZSA-N 428.573 3.560 0 50 IHAA CC(=O)Nc1cccc2c1CCN(Cc1cc(I)c(O)cc1C)C2 170591096 KWMWYRXXJYHNDT-UHFFFAOYSA-N 436.293 3.822 0 50 IHAA COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C(C)C)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 238881776 BHFXHZDHXBBNKM-WAOWUJCRSA-N 436.430 3.923 0 50 IHAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H]4CN(C(=O)c5ccco5)CC[C@@H]43)cc2)n1 299803074 WAUDOTZOZOBZSS-PKTZIBPZSA-N 446.551 3.908 0 50 IHAA Cc1cc(N2CC[C@@H](N3CCc4c(cccc4NC(=O)Nc4ccccc4)C3)C2=O)n(C)n1 441379337 FVGAKYLHRFFXGN-JOCHJYFZSA-N 444.539 3.536 0 50 IHAA Cc1ccc(F)c(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)c1 1857684841 GREKOKHYSALHEC-QFIPXVFZSA-N 430.495 3.544 0 50 IHAA O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCC[S@@](=O)c1ccccc1F 1875259041 SEZVVWZKDHAENC-JCOAXYOVSA-N 438.524 3.611 0 50 IHAA CC[C@H](C(=O)N1C[C@@H]2C[C@H](C1)CS(=O)(=NC(=O)c1conc1C)C2)C1CCC(C)CC1 2332238417 SXOLBCGSCVNMHJ-OTAUBUNWSA-N 449.617 3.922 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)cc1 1115268 IAGKACUXHXQANG-HNNXBMFYSA-N 440.525 3.863 0 50 IHAA COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C1=O 2814352 FGZQPYUYFJBLEC-VCHYOVAHSA-N 431.441 3.623 0 50 IHAA COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2 8430681 MFZGDPMBRLJGNN-UHFFFAOYSA-N 425.432 3.892 0 50 IHAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1C 12124235 URRPBPJIIBMMDK-UHFFFAOYSA-N 428.496 3.704 0 50 IHAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnccn2)CC1 12451033 GLAGREJTNWMYCC-QFIPXVFZSA-N 434.565 3.774 0 50 IHAA COc1ccc(C(=O)[C@H]2CCCN(Cc3cc(OC)c(OC)cc3OC)C2)c(OC)c1 12717605 DTJFMMFCJDFVRV-INIZCTEOSA-N 429.513 3.825 0 50 IHAA COC[C@H](Cc1ccc(OC)c(OC)c1)[C@H](COC)Cc1cc(OC)c2c(c1)OCO2 15272057 RCFGIEPQSDGMJJ-OALUTQOASA-N 432.513 3.752 0 50 IHAA biogenic,in-vitro O=C(N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749039 DBRIPJFWEWCYMW-OAQYLSRUSA-N 431.444 3.950 0 50 IHAA O=C(COc1ccnc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 170617543 LEUVBAUETAQBGO-UHFFFAOYSA-N 431.296 3.717 0 50 IHAA CN1CCC(N(C)[C@H]2CCCC[C@H]2N(C)C(=O)Nc2ccc3c(c2)OCCCO3)CC1 222018672 ZDXUAGUOJWLTHN-LEWJYISDSA-N 430.593 3.649 0 50 IHAA C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 252458422 GRIWLCJIIVCHKX-PXNSSMCTSA-N 435.524 3.749 0 50 IHAA C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@H]3Cc4ccccc43)ccc2Cl)C1 252515585 LYIOOPDGRUXPSP-CRAIPNDOSA-N 432.973 3.830 0 50 IHAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H](OC(C)=O)[C@@](O)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 257347271 CDKRMWAXMJVXDE-GXAPIWIVSA-N 432.557 3.743 0 50 IHAA COCCn1ccc2c(OCC(=O)Nc3ccc(OC)c(-c4nnc(C)o4)c3)cccc21 263587382 GHAGTKVEUKGANR-UHFFFAOYSA-N 436.468 3.672 0 50 IHAA C=CC(=O)Nc1ccc(C(=O)N2CCO[C@@H](c3ccc(F)c(Br)c3)C2)cc1 1466969777 WKDNXCHGFAYMAB-GOSISDBHSA-N 433.277 3.926 0 50 IHAA COc1ccccc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1 1003242 NLTHBNQDXUQATI-UHFFFAOYSA-N 445.342 3.829 0 50 IHAA aggregator CCOC(=O)c1oc2cc(OCC(=O)OC(C)C)ccc2c(=O)c1-c1ccccc1OC 1132322 RQXBMEWWPGBQOE-UHFFFAOYSA-N 440.448 3.976 0 50 IHAA biogenic O=C(N[C@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccccc1 1232190 DUZVCSGZLCPXQU-OAHLLOKOSA-N 446.743 3.798 0 50 IHAA COc1cc(C=O)ccc1OCCOCCOc1ccc(I)cc1 2985135 XHLNPBYITMRODZ-UHFFFAOYSA-N 442.249 3.587 0 50 IHAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)cc2)n1 11874215 SDCRMKQUNWVCAR-UHFFFAOYSA-N 446.555 3.571 0 50 IHAA CCN1CCN(c2nc3cc4c(cc3cc2CNCCc2cccc(F)c2)OCO4)CC1 11908965 BQFAICBXLWVBAT-UHFFFAOYSA-N 436.531 3.577 0 50 IHAA Cc1ccc(CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccnc3)C2=O)cc1 11963812 HQKNLTHGBBFLLA-MHZLTWQESA-N 441.531 3.636 0 50 IHAA O=C(c1cn(Cc2ccccc2C(F)(F)F)nn1)N1CCCC[C@@H]1CCn1ccnc1 12316226 TZDDHUYMIVOTHY-QGZVFWFLSA-N 432.450 3.627 0 50 IHAA COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCOCC2)cc1 22687042 JXEOYUOTNHXNDL-NRFANRHFSA-N 441.915 3.807 0 50 IHAA CCCc1cc(=O)n(CC(=O)Nc2cc(OC)cc(OC)c2)c(-c2ccc(F)cc2)n1 169756987 FVIKJOVTRSHOPF-UHFFFAOYSA-N 425.460 3.658 0 50 IHAA C[C@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc(CN3CCCCC3)c2)no1 225508301 MZWFLMNXPMEZHA-VWLOTQADSA-N 432.524 3.586 0 50 IHAA O=C(NCc1nc(-c2cccc(Br)c2)no1)c1ccn(-c2cccc(F)c2)n1 225731927 DZUAXAIVERZNOT-UHFFFAOYSA-N 442.248 3.754 0 50 IHAA Cc1ccccc1-n1cc(C(=O)NCc2ccc(N(C)C(=O)c3ccncc3)cc2)cn1 736038830 ALLOPNMQJDEDJD-UHFFFAOYSA-N 425.492 3.782 0 50 IHAA CCOc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1OCC 916771601 ZCVMCGLZGRGCFP-UHFFFAOYSA-N 432.325 3.838 0 50 IHAA CC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@H]3C2(F)F)CC[C@H]1N=c1[nH]c2cc(F)ccc2o1 1875336318 CLVPUVJGSGMMSK-IGLGKYHUSA-N 433.474 3.965 0 50 IHAA COc1ccc(OCCSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1 2869137 JYTQTKUGXBYSDU-AWEZNQCLSA-N 430.505 3.625 0 50 IHAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)cc1 3635187 PWJQFTBYRJJKDM-KWMZMRFFSA-N 439.467 3.721 0 50 IHAA COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1 6577986 YKHBVEZGZNNKDE-UHFFFAOYSA-N 439.585 3.746 0 50 IHAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)c1ccc(F)c(F)c1)C2 12453686 YXURIXBTHDAXFL-UHFFFAOYSA-N 441.503 3.787 0 50 IHAA O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1cccc(I)c1 12654487 JWQQXPSXLPMUOD-UHFFFAOYSA-N 439.640 3.925 0 50 IHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H]1CCc3ccccc3C1)CC2 14537069 DCTXCCAETXPBBV-DEOSSOPVSA-N 446.595 3.690 0 50 IHAA CCCC[C@@H]1CN(CCNC(=O)c2ccc(OC)c(OC)c2OC)Cc2ccccc2O1 14958594 XRHODQOGWOJNBI-LJQANCHMSA-N 442.556 3.896 0 50 IHAA O=C(Nc1cccc(O)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 16607204 PZDTXRYDBFLBNK-UHFFFAOYSA-N 429.325 3.738 0 50 IHAA CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2C)cc1 17095903 LOOFOEAMUOHASA-UHFFFAOYSA-N 428.514 3.629 0 50 IHAA CSc1ccc(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1 19787789 QBUPCONSUIJSQC-UHFFFAOYSA-N 435.387 3.894 0 50 IHAA O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 22932062 NYMLSZLJZLIMED-XBGMYJNYSA-N 444.362 3.956 0 50 IHAA CN(C)CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccccc1 111125065 DGHFTQBBIDEAGM-JQBIEYAESA-N 430.961 3.862 0 50 IHAA Cn1ccc2c(C(=O)N[C@@H]3CCN([C@H](C(=O)OC(C)(C)C)c4ccccc4)C3=O)cccc21 170608630 FSRHMXXJQWOWNX-IRLDBZIGSA-N 447.535 3.592 0 50 IHAA CCc1nc(C(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)nn1-c1ccccc1Cl 170672292 HVKZBPDAPBWLOR-UHFFFAOYSA-N 436.859 3.619 0 50 IHAA Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239309012 HDGXAMFZBUFNBI-PYSZQBSGSA-N 428.488 3.779 0 50 IHAA 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(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 253499122 PBLXVDNSLUFVHF-RLFMLFOQSA-N 446.628 3.944 0 50 IHAA biogenic O=C(NCCn1ccnc1)[C@H]1CC12CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2 299795731 NFJFPBYWGDUISC-DHIUTWEWSA-N 434.584 3.602 0 50 IHAA O=C(Cc1ccccc1)OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 658079 VAFYDXBWCNHHKH-HDLCADABSA-N 437.495 3.665 0 50 IHAA CCOC(=O)c1ccc(Nc2nc(NC)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 754072 NWULPBVMKBPWEX-UHFFFAOYSA-N 439.316 3.706 0 50 IHAA biogenic COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC)c(OC)c1 867174 AHMXTIPWSTVECW-LJQANCHMSA-N 447.944 3.797 0 50 IHAA COCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccccc1F 2851481 RQXXZWXBQKMNEL-QGZVFWFLSA-N 432.245 3.886 0 50 IHAA CC[C@H]1CN(C(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)c2ccccc2O1 9406033 MLICKRJYGNCCEM-FQEVSTJZSA-N 437.540 3.821 0 50 IHAA CCOC(=O)C[C@H]1CCCCN1C(=O)c1cc(COc2ccc(OC)cc2Cl)on1 12442876 XYJDNKJAFHMTAS-CQSZACIVSA-N 436.892 3.864 0 50 IHAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3cnc(N(C)C)s3)C2)cc(OC)c1 14953656 ZTORBCGENKERTP-INIZCTEOSA-N 432.590 3.857 0 50 IHAA Cc1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Cl 16312954 BQIWQNITYBCUGE-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA CCOc1cc(CN2CCN(C(=O)COc3ccc4ccccc4c3)CC2)ccc1OC 19831706 VLSUKXOHKMYFDH-UHFFFAOYSA-N 434.536 3.970 0 50 IHAA Cn1nccc1C(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 20272090 GGWGZRDLPVKLFF-UHFFFAOYSA-N 440.429 3.924 0 50 IHAA O=C(O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 22051782 ALIFRMFPRBTNNH-WFXMLNOXSA-N 441.638 3.814 0 50 IHAA in-vitro O=C(NCc1nc(-c2ccncc2)cs1)c1cc(=O)c2cc(Br)ccc2[nH]1 170626265 SQLZASKHRUPFJV-UHFFFAOYSA-N 441.310 3.739 0 50 IHAA CN1CCCN(C(=O)CCNC(=O)c2ccc(Br)cc2)c2cc(F)ccc21 170636557 LKPNIMDNLURHQG-UHFFFAOYSA-N 434.309 3.581 0 50 IHAA CC(C)CNC(=O)c1sc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1-c1ccccc1 888088875 VQVKLTLPNCINHM-MJGOQNOKSA-N 448.592 3.981 0 50 IHAA C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)cc2)C[C@@H](C)O1 1351858712 IOIITVSPLJTVJZ-SORVUCRQSA-N 448.972 3.880 0 50 IHAA Cc1cc(-c2cc(S(=O)(=O)NC[C@H]3CCN(Cc4ccccc4)C3)c(C)s2)n[nH]1 1506431484 MDYZJPRNOLESGY-GOSISDBHSA-N 430.599 3.555 0 50 IHAA NC(=O)[C@@H]1CCCN(c2ccccc2CNC(=O)N2CCC[C@H]2/C=C/c2ccccc2)C1 1875258536 IFQRZWLXYAROSA-WBWJIJALSA-N 432.568 3.776 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2cccc(-c3nc(Cc4ccno4)no3)c2)cc1 2325735928 ARNUTBYSIUCOER-UHFFFAOYSA-N 426.454 3.515 0 50 IHAA O=C([C@H]1CCC[C@@H](C(=O)N2CCOC3(CCCCC3)C2)C1)N1CCOC2(CCCCC2)C1 2325736978 RGAHAWBBKMLPOP-SZPZYZBQSA-N 446.632 3.916 0 50 IHAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(C(=O)O)c1 1107617 KFHWVDRBZXSMKV-UHFFFAOYSA-N 434.271 3.928 0 50 IHAA COC(=O)c1sc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c(C(=O)OC)c1C 1113027 QEGKEFIWLNLHHG-LLVKDONJSA-N 425.890 3.998 0 50 IHAA CSc1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 1119074 CICOJQZPHMNPIP-UHFFFAOYSA-N 429.361 3.576 0 50 IHAA O[C@H](COc1ccc(F)cc1)CN(Cc1ccccc1)C[C@@H](O)COc1ccc(F)cc1 2075167 WXLXXHNBLHFYHB-ZRZAMGCNSA-N 443.490 3.647 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc(Cl)cc1 3017861 DRBDBMVZMCNZRL-UHFFFAOYSA-N 436.961 3.911 0 50 IHAA C[C@H](CCC(=O)NCC(=O)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 3914812 GHCZAUBVMUEKKP-GYPHWSFCSA-N 449.632 3.594 0 50 IHAA endogenous,in-man Cc1cc(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c(C2CC2)n1Cc1ccc(F)cc1 11782660 DTJYBRXQQZCGCD-UHFFFAOYSA-N 446.526 3.579 0 50 IHAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)COc2ccc(Cl)cc2C)CC3)n1 12211925 UGGWDTNDLAQPIU-FQEVSTJZSA-N 441.959 3.676 0 50 IHAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1 12706934 XUMGPXSFRLQSTP-ZDADTQBUSA-N 445.519 3.812 0 50 IHAA CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1ccc(O)cc1)CC2 14745347 VFUORKBYIPDRAB-UHFFFAOYSA-N 435.524 3.575 0 50 IHAA CCOc1ccc(CN2CCN(Cc3[nH]c4ccc(OC)cc4c3C)C[C@@H]2CCO)cc1 22851222 CRQIKGNLEOGTIN-NRFANRHFSA-N 437.584 3.952 0 50 IHAA COc1ccc([C@@H](N)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1 136853344 QECIBWAUSHWNEP-DHIUTWEWSA-N 426.538 3.732 0 50 IHAA O=C1[C@H](NCc2cc(Br)c3c(c2)OCCCO3)CCN1c1ccccc1F 170626138 ZMFRJYUECVPTSV-MRXNPFEDSA-N 435.293 3.645 0 50 IHAA CN(C)CCn1ncc(C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)c1-c1ccccc1 225473438 VGBWATQHQAFLQA-UHFFFAOYSA-N 448.567 3.591 0 50 IHAA Cc1cc(C)c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)[nH]1 299781796 FBCUNRBYMMPPAE-QFIPXVFZSA-N 449.595 3.738 0 50 IHAA COC(=O)[C@@H](NC(=O)CCOc1cccc(Cl)c1)c1ccc(O)c(Br)c1 2325824029 MRJZDAFLLLJFNI-KRWDZBQOSA-N 442.693 3.608 0 50 IHAA COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1OC 893169 ZGQSSFHSPCVRBU-UHFFFAOYSA-N 430.504 3.969 0 50 IHAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1 1112668 OQLZDZYROKXYFY-UHFFFAOYSA-N 447.923 3.577 0 50 IHAA Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)COc2ccccc2C)c2ccccc2)cc1 2250897 NQMLVCYHYURMMV-AREMUKBSSA-N 431.488 3.966 0 50 IHAA CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc2ccccc2s1 2768231 PTHBUJGHUVWRGL-KRWDZBQOSA-N 425.510 3.623 0 50 IHAA CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3 8593519 RCBKTQHCOLHUBO-UHFFFAOYSA-N 439.581 3.741 0 50 IHAA C[C@H]1C(=O)N2CCCc3cc(S(=O)(=O)Nc4ccc(Br)cc4F)cc1c32 8599658 UGUMGOPMJPXLDN-SNVBAGLBSA-N 439.306 3.785 0 50 IHAA COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)c(C)c1 9190132 FEBURFLTDSFADT-UHFFFAOYSA-N 431.587 3.803 0 50 IHAA O=C(CC[C@H]1CCCN(Cc2ccc(F)cc2F)C1)N1CCN(c2ccccn2)CC1 12193674 LSNPBWDDAXMFFB-LJQANCHMSA-N 428.527 3.701 0 50 IHAA COc1ccc(F)c(CN2CCC[C@]3(CCN(C(=O)CCc4[nH]nc(C)c4C)C3)C2)c1 12433488 OLZWOUAGYVMYDM-DEOSSOPVSA-N 428.552 3.622 0 50 IHAA COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cc(C5CC5)on4)C3)C2)c1OC 12479099 HMEPTHXZWOTOHN-DEOSSOPVSA-N 425.529 3.698 0 50 IHAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)CCO)cnc2n1CCC(C)C 14742966 GNGZGYPZIWUWEZ-HNNXBMFYSA-N 442.516 3.897 0 50 IHAA O=C(NC1CCCC1)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc2c1CCC2 17097115 PSSBOJMQGNBQBN-YCWMGOOZSA-N 430.570 3.985 0 50 IHAA O=C1C[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Cl)c1 19335897 SQGWDFGUZLEQRG-GOSISDBHSA-N 437.849 3.813 0 50 IHAA CCOC(=O)c1cc(CC)sc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)O)C1=O 19878576 CRRJBMRWQSJCDD-OAHLLOKOSA-N 433.507 3.610 0 50 IHAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100916950 ODSWUCHDWZJBHK-KODHJQJWSA-N 438.277 3.980 0 50 IHAA O=C(Nc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758948 AGCVETOJFAJMED-QFIPXVFZSA-N 430.508 3.646 0 50 IHAA COC(=O)C1(N2C[C@H](c3cc(F)cc(F)c3)N(C(=O)OC(C)(C)C)CC2=O)CCCC1 214469914 WKEPYHBEQGCEFL-QGZVFWFLSA-N 438.471 3.571 0 50 IHAA COC(=O)[C@H](C)N(C(=O)c1cnc2ccccc2n1)c1ccc(Br)cc1C 225474985 FNPQPOQOKFYBIA-ZDUSSCGKSA-N 428.286 3.909 0 50 IHAA C[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239174143 PJJUWMMKBOAFBP-PNKFLCTNSA-N 448.906 3.705 0 50 IHAA C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCC[C@H]1c1ccc2c(c1)OCCO2 240626690 HINGKRMEOHQUMK-LPHOPBHVSA-N 435.524 3.747 0 50 IHAA CCOC(=O)[C@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1C(=O)OC 951726555 BFAXUWOZMRIINB-DEOSSOPVSA-N 435.480 3.823 0 50 IHAA CC(C)CC(=O)N1C[C@@H]2c3cccc4c3OC[C@]2(CNC(=O)CCc2cccc(c2)O4)C1 1875242688 ZSUDGJIFSASYCX-RLWLMLJZSA-N 434.536 3.892 0 50 IHAA C=CC(=O)Nc1ccc(O)c(C(=O)N(C)[C@H]2CCc3cc(Br)ccc3C2)c1 1875371819 MSKKQBFUUIYTFM-KRWDZBQOSA-N 429.314 3.909 0 50 IHAA CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 715404 AARQWRFIMPKGQF-UHFFFAOYSA-N 426.498 3.545 0 50 IHAA Cc1ccccc1CNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1150009 JLTWIHYGMGCYGK-UHFFFAOYSA-N 434.867 3.750 0 50 IHAA CCOC(=O)C1=C(CNc2ccc(C)c(Cl)c2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 1422881 QGBIPJSKHPRBEM-HXUWFJFHSA-N 443.887 3.660 0 50 IHAA COC(=O)[C@@](NC(=O)c1ccco1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 2192045 ZUAIOGAODNMFMT-AWEZNQCLSA-N 442.724 3.721 0 50 IHAA COc1cc(COC[C@@H](O)CN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC 5029114 NANKYEPWTSKDJD-QFIPXVFZSA-N 429.557 3.545 0 50 IHAA COc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)Cc2cccc(Cl)c2)C3)nn1 11788000 QGLXGKZUQSMHOJ-KRWDZBQOSA-N 427.863 3.607 0 50 IHAA CC(C)(C)c1cc(C(F)(F)F)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1 12381568 LBOGHFRAQUFPJZ-UHFFFAOYSA-N 436.843 3.957 0 50 IHAA CCOC(=O)C[C@@H]1CCCCN1C(=O)c1cc(COc2ccc(OC)cc2Cl)on1 12442874 XYJDNKJAFHMTAS-AWEZNQCLSA-N 436.892 3.864 0 50 IHAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3c[nH]c4ccccc34)CC2)C1=O 14749854 KMCAMMJQCHOTAP-UHFFFAOYSA-N 446.551 3.613 0 50 IHAA Cc1nc(CN(C)C(=O)C[C@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)cs1 14878914 LVELDJXFWFWFSY-HSZRJFAPSA-N 443.544 3.579 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 37245810 WVULKSPCQVQLCU-IXMPEZJOSA-N 449.632 3.594 0 50 IHAA CC(C)C[C@H]1COCCN1C(=O)N[C@@H](C)c1cc2c(cc1Br)OCCO2 170626637 OOSBQEAIZQFNQH-KBPBESRZSA-N 427.339 3.738 0 50 IHAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC2(CC1)CC(=O)NC(=O)C2 952967662 KROLQFLZQXSQKV-UHFFFAOYSA-N 446.503 3.979 0 50 IHAA Cc1nccn1C[C@@H](C)CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 1875256947 JZSOWTWDTMTTTN-INIZCTEOSA-N 448.493 3.714 0 50 IHAA Cc1cnc(O)n1-c1ccc([C@H](C)NC(=O)N=c2ccn([C@H](C)c3ccccc3)[nH]2)cc1 2325739129 DTYGVZFFAVZVNS-ZWKOTPCHSA-N 430.512 3.997 0 50 IHAA C[C@H](CC1CCCC1)C(=O)N1CCC[S@](=O)(=NC(=O)c2cccc3c2OCC3)CC1 2332238567 CYTHUPRQMSSOJN-BJLXPSRBSA-N 432.586 3.678 0 50 IHAA COC(=O)Cc1c(C)c2ccc(OCC(=O)Nc3ccc(Cl)cc3F)cc2oc1=O 950438 DGVTXUQQTJRDRH-UHFFFAOYSA-N 433.819 3.627 0 50 IHAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1 2223590 JQOXTOYBTSNIKV-UHFFFAOYSA-N 426.523 3.783 0 50 IHAA COc1cc2c(cc1NC(=O)CSc1nnc(-c3cccnc3)n1N)oc1ccccc12 3384754 FKHQWAIFHNSCQY-UHFFFAOYSA-N 446.492 3.693 0 50 IHAA COc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc(OC)c1 8642095 MCQZGNRSHJGRLZ-UHFFFAOYSA-N 445.566 3.622 0 50 IHAA O=C(Cn1cccn1)N1CCC[C@@H](COc2ccc(CN3CCc4ccccc4C3)cc2)C1 12207164 RMWXLZXGRBAZJR-HSZRJFAPSA-N 444.579 3.759 0 50 IHAA CCOC(=O)c1n[nH]cc1CN1CCC[C@H](CCC(=O)Nc2cc(Cl)ccc2OC)C1 12447258 QYSBLHSPBOEQNM-OAHLLOKOSA-N 448.951 3.879 0 50 IHAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CN2C(=O)CSC2=O)C1 15076188 VAQMRNNQRCRKJV-QGZVFWFLSA-N 438.505 3.596 0 50 IHAA CCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1 65362138 XJMXSEMRRDWMML-IBGZPJMESA-N 432.528 3.834 0 50 IHAA CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 140801653 XPIHPLVWOUDMPF-UHFFFAOYSA-N 445.405 3.776 0 50 IHAA COc1ccc(Br)c(NC(=O)NCc2ccccc2CN2CCC[C@H]2CO)c1 170609712 IMQKRNKITVAVOY-KRWDZBQOSA-N 448.361 3.736 0 50 IHAA O=C(CCc1nc(O)c2ccccc2n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 299754345 BYQRZZAKUKCZOI-LSYVANFTSA-N 432.568 3.690 0 50 IHAA biogenic CC(=O)N[C@H](C(=O)N[C@@H](C)CCOCc1ccccc1)c1cccc(Br)c1 1436599625 RBSBZTQLZCKGLZ-YWZLYKJASA-N 433.346 3.738 0 50 IHAA COC(=O)c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1 641794 SNKICBVDGCGPKE-UHFFFAOYSA-N 432.432 3.764 0 50 IHAA O=C(C1=NN(c2ccccc2)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12)c1ccccc1 100742711 POFLBRDUUZVHIQ-TZIWHRDSSA-N 429.863 3.957 0 50 IHAA aggregator O=C(c1ccc(OC[C@H]2CCCO2)c(Br)c1)N1CCN(c2ccccc2)CC1 10011962 SGZAJIWAYBBKKA-LJQANCHMSA-N 445.357 3.969 0 50 IHAA CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21 38428932 AWDJJMXJUOHGLC-UHFFFAOYSA-N 439.545 3.756 0 50 IHAA investigational O=C(Nc1ccc(Cl)cc1O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239310045 HZWBMLJUKVSVCQ-XYNCURNNSA-N 434.879 3.855 0 50 IHAA COCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3nc4ccccc4n3C)cccc21 263587260 DXPJWQOFYKYSDC-QFIPXVFZSA-N 432.524 3.917 0 50 IHAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1Br 1170603 WLBMTWWPXONQFS-UHFFFAOYSA-N 446.345 3.769 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@@H]1c1cccc(OC)c1OC 1215856 MAISDXXPGFINCW-HXUWFJFHSA-N 438.505 3.664 0 50 IHAA C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 12126703 OXPAAAUIWFDOHR-INIZCTEOSA-N 448.552 3.544 0 50 IHAA COC(=O)c1ccccc1NC(=O)N(C)C[C@H]1CCCN(CCc2ccc(OC)cc2)C1 12298006 VBCZCZGXELLFNP-HXUWFJFHSA-N 439.556 3.900 0 50 IHAA COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)c3ccccc3Cl)CC2=O)c1 14534029 FJNSLFOZOBEEKO-FQEVSTJZSA-N 442.943 3.628 0 50 IHAA COc1ccccc1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(C)c(Cl)cc1OC 14971283 QAMVDKFIADVOND-LPHOPBHVSA-N 428.916 3.615 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3ccccc3SC)C2)CC1 15064888 RBTJDKFDMKMRGQ-LJQANCHMSA-N 425.598 3.844 0 50 IHAA O=C(N[C@H](NC[C@H]1CCCO1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 16790646 NCLSRMNJNUCELB-YPMHNXCESA-N 430.557 3.644 0 50 IHAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1N1CCOCC1)c1ccc(Cl)cc1 19811400 FQUMUROXHFNPAT-FGZHOGPDSA-N 428.941 3.900 0 50 IHAA CN(C(=O)CN(C)S(=O)(=O)c1cccnc1)[C@H](c1ccc(Cl)cc1)C1CCCC1 225592746 MAOAZHBPLSVJSW-NRFANRHFSA-N 435.977 3.745 0 50 IHAA CCOC(=O)c1csc(NS(=O)(=O)c2cc(Cl)c(Br)cc2F)n1 225606583 OXZLFGAGKQNYEP-UHFFFAOYSA-N 443.703 3.676 0 50 IHAA CN(Cc1ccco1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12195289 MYNGWZGQLUJBRE-NRFANRHFSA-N 434.414 3.506 0 50 IHAA COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccncc2)cc1 2838463 BKPGPBDSPNINLR-UHFFFAOYSA-N 431.521 3.746 0 50 IHAA COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c1 8671768 BEMTWUCUQDFRTC-UHFFFAOYSA-N 434.496 3.872 0 50 IHAA O=C(NCCc1cscn1)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 11661096 HKJFBLRXQGXCRD-GOSISDBHSA-N 433.581 3.664 0 50 IHAA C[C@@H](NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 12381085 CWQLNBKLFKBGNE-OZHVRZOASA-N 446.478 3.845 0 50 IHAA Cc1csc(CNC(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)n1 12744410 RKVRPBDBCJSTPA-UHFFFAOYSA-N 433.581 3.930 0 50 IHAA COC(=O)c1cc(-c2cnn(C)c2C)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645075 DGFQDJZNOMNVEN-UHFFFAOYSA-N 430.390 3.669 0 50 IHAA Cc1ccc(C(=O)NCCCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 14983170 AJPDYEPDKXUKHY-UHFFFAOYSA-N 444.579 3.911 0 50 IHAA Cc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 40392006 GBHOKEMQIYZQFV-UHFFFAOYSA-N 448.845 3.591 0 50 IHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1ccc(F)cc1 55132222 QDZKTBDYPSIITP-DVECYGJZSA-N 447.510 3.797 0 50 IHAA CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65362289 GYEVWAWVXGSPDO-SFHVURJKSA-N 432.528 3.834 0 50 IHAA COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@@H]2N2CCCN12 138560959 ZAUDIALSROPSAO-YQVWRLOYSA-N 432.307 3.538 0 50 IHAA COc1ccc(-c2noc([C@@H](CCSC)N3C(=O)c4ccccc4C3=O)n2)cc1OC 225527139 JJIOHDQVDKHHCM-MRXNPFEDSA-N 439.493 3.844 0 50 IHAA CCCOC(=O)c1ccc(S(=O)(=O)Nc2cc(OC)c(C(=O)OC)cc2Cl)cc1 328590516 LBMXJFHHSPTJGH-UHFFFAOYSA-N 441.889 3.503 0 50 IHAA C[C@H](NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cccc(N2CCNC2=O)c1 1875310851 FDBDHTDWAKOFEY-LBPRGKRZSA-N 427.302 3.951 0 50 IHAA COc1cc(Cc2nc([C@H](OC)C3CC3)nn2-c2ccnc3cccnc23)cc(OC)c1 1875348620 WYZVLOXGBGSPKD-HSZRJFAPSA-N 431.496 3.916 0 50 IHAA COCCOc1ccnc(CNC(=O)c2cc(Nc3nc(C)cc(C)n3)ccc2Cl)c1 1875351015 IIEHFUSJBYWYGW-UHFFFAOYSA-N 441.919 3.841 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCCCN[C@H](c2ccccc2)CC(=O)NCCC1 2356162110 XYNOWHKGFMRNIQ-NRFANRHFSA-N 443.975 3.812 0 50 IHAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC)c(OCc2ccccc2)c1 627494 AVGKYJLSMDHHLE-UHFFFAOYSA-N 437.492 3.855 0 50 IHAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccc(Cl)cc1 983558 ONGWFDGCOBIJQY-UHFFFAOYSA-N 444.940 3.514 0 50 IHAA COc1ccc(C(=O)Nc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1 1123895 JSNHVPQVGAUQQT-UHFFFAOYSA-N 434.492 3.937 0 50 IHAA O=S1(=O)c2cccc3cccc(c23)N1CCN1c2cccc3cccc(c23)S1(=O)=O 1423866 UQTHDQHZZUWXMX-UHFFFAOYSA-N 436.514 3.711 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2cccn2-c2ncccn2)C1 11838265 GFYXSHWUESURDR-XMMPIXPASA-N 440.494 3.934 0 50 IHAA Nc1nnc(SCC(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)s1 11843168 WBNQXNBVQIPQJE-HNNXBMFYSA-N 438.578 3.586 0 50 IHAA CC1(C)C[C@H](NC(=O)COc2ccccc2)C[C@](C)(CNC(=O)COc2ccccc2)C1 12384366 ACZFMLYUNUPEFO-FNZWTVRRSA-N 438.568 3.962 0 50 IHAA COc1ccc(CN2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)cc1Cn1cccn1 12448233 ZUMDMKOWPBVQGO-JOCHJYFZSA-N 434.540 3.788 0 50 IHAA O=C(NC[C@@H]1CCC2(CCN(Cc3cccc4nccnc34)CC2)O1)c1cccc(F)c1 14884830 BGSSZVSBECELLG-NRFANRHFSA-N 434.515 3.713 0 50 IHAA COc1ccc(Br)cc1[C@H]1NC(=S)NC(C)=C1C(=O)OCc1ccccc1 16266288 FHSZHOCTDMSCST-GOSISDBHSA-N 447.354 3.994 0 50 IHAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)N2CCCC2)c1C 16447650 ADCSPDRLLGITPF-UHFFFAOYSA-N 430.526 3.659 0 50 IHAA O=C(c1cnc2scc(-c3ccccc3)n2c1=O)N1CCN(c2ccc(F)cc2)CC1 16626819 SAVLDQPKOMZLAV-UHFFFAOYSA-N 434.496 3.525 0 50 IHAA CC(C)C(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc4ccccc24)C3=O)CC1 19148327 KEMNTVYNDBIUAG-UHFFFAOYSA-N 441.531 3.941 0 50 IHAA COc1cc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccccc4)n[nH]3)C2)cc(OC)c1OC 169753310 JALMMHKWBPHBAN-GOSISDBHSA-N 436.512 3.501 0 50 IHAA O=C(c1cc(F)ccc1Cl)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778014 FQXAKZZFLOUYCA-OAHLLOKOSA-N 438.850 3.875 0 50 IHAA COc1ccc([C@@H]2Cn3nnc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3CO2)cc1 263617441 NVAPHNGAEBLPJE-SFHVURJKSA-N 432.402 3.507 0 50 IHAA COCCCn1c(C)cc(O)c([C@@H](CC(=O)OC)c2ccc(-c3ccccc3)o2)c1=O 824396633 YTNIQCRBTVIUPO-SFHVURJKSA-N 425.481 3.854 0 50 IHAA biogenic COc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3)CC2)c1 1350657208 DGFXDPRNWMJWOH-OAHLLOKOSA-N 448.350 3.704 0 50 IHAA COc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2nc(-c3cccs3)oc2C)cc1OC 1529099509 ZGIHAUXWBLINMK-TZIWHRDSSA-N 430.526 3.663 0 50 IHAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)N(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 1775964969 NZMFZCHYSHRHRP-PUHATCMVSA-N 427.566 3.713 0 50 IHAA O=C(NCc1ccc(-c2cc[nH]n2)cc1)N[C@H](CO)c1ccc(Br)c(F)c1 1875263195 UAMGCMDFYQLXTQ-GOSISDBHSA-N 433.281 3.511 0 50 IHAA Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 1100386 HPQBSIGGILODDH-UHFFFAOYSA-N 426.494 3.527 0 50 IHAA COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1 2067632 LNEDIUFANOOVFW-UHFFFAOYSA-N 428.554 3.897 0 50 IHAA CCc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCOCC2)cc1 9232074 BQOCEFGANUTMQS-UHFFFAOYSA-N 436.581 3.566 0 50 IHAA CCn1cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)c2ccc(C)nc21 12391773 BJHBXKTZDUXPHX-UHFFFAOYSA-N 425.916 3.502 0 50 IHAA CC(C)Oc1ccc(CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)cc1CO 12592680 WDJJYDMZQLHFKE-NRFANRHFSA-N 445.648 3.511 0 50 IHAA CCc1nnc(SCC(=O)N2CCC[C@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)o1 12597568 IFQHVEXZDMOXOQ-ZDUSSCGKSA-N 427.448 3.864 0 50 IHAA CCOC(=O)C[C@H]1COCCN1C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1 12836006 YLQWJOIIVYQKAY-FQEVSTJZSA-N 436.508 3.797 0 50 IHAA O=C(NCC[C@H]1CCCCO1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12836216 VHPLRIWCSJYSTA-OAQYLSRUSA-N 434.584 3.924 0 50 IHAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)[nH]c(=O)n2)n1 13659365 QXHVBAAMXAXLBM-DEOSSOPVSA-N 441.535 3.941 0 50 IHAA CCOC(=O)C[C@@H]1COCCN1Cc1cn(-c2ccccc2)nc1-c1cccc(OC)c1 14980866 TVVNYXCCCZGYHJ-JOCHJYFZSA-N 435.524 3.702 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc(Cl)c(Cl)c1 16225441 SUOQRPUVTNAGBG-UHFFFAOYSA-N 439.430 3.942 0 50 IHAA C[C@@H](Oc1ccc(Br)cc1)c1nnc(SCC(=O)NC2CCCC2)n1C 17103220 SZIILPLQZACWFU-GFCCVEGCSA-N 439.379 3.869 0 50 IHAA CN(Cc1ccc(-n2cccn2)cc1)Cc1c(C(=O)N2CCCCC2)nc2sccn12 19835525 PAFGWEJUASUKJY-UHFFFAOYSA-N 434.569 3.840 0 50 IHAA CSCCCN1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 23251404 GEIATZWXLDREKB-HSZRJFAPSA-N 435.609 3.780 0 50 IHAA O=C(CC[C@H]1CCCN(C2CSCCSC2)C1)N1CCN(Cc2ccccc2)CC1 23379887 OZFVJXCLMSUIEZ-JOCHJYFZSA-N 447.714 3.672 0 50 IHAA O=C(CCS[C@H]1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 101160288 FSFSHPBONCXJNS-INIZCTEOSA-N 433.327 3.843 0 50 IHAA O=S(=O)(c1ccccc1)[C@@H]1[C@H]2C[C@@H]([C@H]3[C@@H]2[C@H]2C=C[C@H]3C2)[C@H]1S(=O)(=O)c1ccccc1 216501102 FHKWNLUZJPLAQO-MENGWQEQSA-N 440.586 3.759 0 50 IHAA COc1ccccc1C(=O)N1[C@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N[C@@H]2CCCC[C@H]21 239174311 PTBCTVVKUYENGB-YPAWHYETSA-N 449.551 3.593 0 50 IHAA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2cc(OC)c(O)c(OC)c2)C[C@]1(C)CO 249695791 RJBFNYQXOPAVHY-KUWBRRTOSA-N 448.991 3.987 0 50 IHAA CCOc1ccc(C2(CNC(=O)c3cn(CC)nc3C(F)(F)F)CCOCC2)cc1 436139280 YBEPFMOAJKPYMC-UHFFFAOYSA-N 425.451 3.799 0 50 IHAA Cc1ccccc1C1(C(=O)N[C@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CCOCC1 487998757 XJRDTLXFFDCTOX-FQEVSTJZSA-N 430.907 3.757 0 50 IHAA CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1ccc2ccccc2n1 729986058 UKPMPMHBOKWVCL-AREMUKBSSA-N 443.503 3.913 0 50 IHAA Cc1ccc(CNC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)[C@@H](O)c2cccc(F)c2)cc1 771740164 RKYRDRRPJVUHOF-ZPMCFJSWSA-N 429.536 3.586 0 50 IHAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1ccccc1Cl)n2CCc1ccccc1 629649 UUHOKBCMHLMXRK-UHFFFAOYSA-N 426.929 3.612 0 50 IHAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 1134987 CPGFMGRORFHTGJ-NRFANRHFSA-N 432.432 3.504 0 50 IHAA COC(=O)c1ccc(CNC(=O)c2cc(COc3ccc(Cl)cc3OC)on2)cc1 11710536 GJVFQCBPXRCXQN-UHFFFAOYSA-N 430.844 3.632 0 50 IHAA CCCC[C@@H]1CN(CCNC(=O)c2cn(C)c3ccccc3c2=O)Cc2ccccc2O1 11870403 NJELUENFERWZCM-HXUWFJFHSA-N 433.552 3.722 0 50 IHAA COc1cccc(Cn2c(=O)c(CNCCn3nc(C)cc3C)cc3ccc(F)cc32)c1 12005037 VXAWZYKIXHEXAB-UHFFFAOYSA-N 434.515 3.801 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2cc(C)ccc2C)CC1 12076428 DWCICXFMNAVFOF-UHFFFAOYSA-N 426.557 3.732 0 50 IHAA CCC[C@]1(C2CCN(Cc3c[nH]c4ccccc34)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12154845 XSWRQTSYYFUEJP-CJFMBICVSA-N 438.572 3.650 0 50 IHAA O=C(NCCCn1ccnc1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12205280 CGBKTUAVHBRAMX-UHFFFAOYSA-N 432.568 3.789 0 50 IHAA O=C(NCc1csc(Cc2ccccc2)n1)c1cc(Cc2ccc3c(c2)OCO3)no1 12212450 DVNHXEPNAQWFFP-UHFFFAOYSA-N 433.489 3.971 0 50 IHAA CC(=O)NC[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 12441479 WEGHHFAQFURQOA-IBGZPJMESA-N 432.524 3.616 0 50 IHAA Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1 12596277 ZCQCVJMYMJVTIB-CYBMUJFWSA-N 449.882 3.684 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)Cc2ccc(N3CCNC3=O)cc2)C1 15074402 GFPFJMKMBQLRNC-QFIPXVFZSA-N 443.551 3.774 0 50 IHAA CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccc(OC2CCCC2)cc1 17097077 HPYWWMOTYSLPPM-UHFFFAOYSA-N 430.559 3.869 0 50 IHAA COc1ccc(C2=NO[C@H](C(=O)Nc3ncn(Cc4ccc(Cl)cc4Cl)n3)C2)cc1 20601991 JUPWFTBLRAPIRE-SFHVURJKSA-N 446.294 3.774 0 50 IHAA CC(=O)N1c2cc(S(=O)(=O)NCc3ccc(C)cc3)c(Br)cc2C[C@@H]1C 40450618 QIGCTMDKYRQLNE-ZDUSSCGKSA-N 437.359 3.534 0 50 IHAA O=C(Cc1ccc(Cl)cc1)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169777998 JKVKUOFIBCWXSZ-GOSISDBHSA-N 434.887 3.665 0 50 IHAA C[C@H](Cc1nc(-c2ccccc2)no1)NC(=O)N[C@H](c1cccc(F)c1)c1nccn1C 1875253882 VCXZNBRQGDISEV-FOIQADDNSA-N 434.475 3.629 0 50 IHAA NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 1875257653 KRVXEXAELBNAOW-QGQQZZQASA-N 444.522 3.550 0 50 IHAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCCC1 1088530 BRXQFJVEGMFRHP-UHFFFAOYSA-N 427.353 3.807 0 50 IHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(Cl)cc1 1174538 ZMWYKAKDNIEBDJ-UHFFFAOYSA-N 446.931 3.986 0 50 IHAA COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3cc(OC)c(Cl)cc3OC)c2c1 1424300 SOJJUXMOURVOBY-UHFFFAOYSA-N 438.933 3.677 0 50 IHAA CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(O)c(I)c1 9296040 FMGYRWDWGVUNTM-UVTDQMKNSA-N 436.274 3.601 0 50 IHAA COc1ccc(S(=O)(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3ccoc3)c2)cc1 11839981 CWFGCMXNGXJNNO-SFHVURJKSA-N 444.553 3.666 0 50 IHAA COc1cccc(CN2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCc2ccccc2)c1 14534196 OKRCHTHPXKLRIV-UHFFFAOYSA-N 435.568 3.945 0 50 IHAA COc1cc(-c2nc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)no2)cc(OC)c1OC 169755211 QNMMDFIUJTWIMG-ZDUSSCGKSA-N 429.860 3.936 0 50 IHAA CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@H](NC(=O)COC[C@@H]1CCOC1)CC(C)(C)O2 240744117 HUQKFXGEFMZWGM-QAPCUYQASA-N 434.533 3.805 0 50 IHAA C[C@@H](C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1 252457157 GEOGMSHZSONSMG-JEWRLFTDSA-N 427.511 3.740 0 50 IHAA CN(C)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1 299758555 MTNZWQJYYRWGII-QGZVFWFLSA-N 446.580 3.589 0 50 IHAA Cc1nnc(-c2ccc(C(=O)N[C@@H]3CC(=O)N(Cc4ccccc4C(F)(F)F)C3)cc2)o1 466364277 JZYKIFYDPCRNOO-QGZVFWFLSA-N 444.413 3.595 0 50 IHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)ccc2Cl)n1 827692083 MHGBPOXZAIBOHN-MBZVMHRFSA-N 425.872 3.757 0 50 IHAA CCOc1ccc(-n2nc(C(=O)Nc3cccc(Br)c3)c(=O)cc2C)cc1 1857797984 HVGOGBGKUOEASV-UHFFFAOYSA-N 428.286 3.954 0 50 IHAA Cc1cccc(OCC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1 779544 IQUXAKGGSUDROU-UHFFFAOYSA-N 428.532 3.877 0 50 IHAA COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(Cl)c1Cl 1119435 WXQHYBLEIWRVNP-QGZVFWFLSA-N 431.283 3.916 0 50 IHAA CCCCOC(=O)c1ccc(NC(=S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)cc1 2951953 XLJJRNYNLRQETM-AWEZNQCLSA-N 440.780 3.762 0 50 IHAA CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)Oc1ccccc1 9260723 FVXWKDUHBXHBLS-AWEZNQCLSA-N 426.498 3.867 0 50 IHAA CC(=O)Nc1cc(C(=O)N[C@H](C)c2nc(C)cs2)cc2ncn(CCc3ccccn3)c12 12054042 ZPDQROFORZRKBG-OAHLLOKOSA-N 448.552 3.888 0 50 IHAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 12125219 QOSFIYYHBIALKD-MSOLQXFVSA-N 441.553 3.805 0 50 IHAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)O 13941019 JKNFLIHXIBJZHL-UHFFFAOYSA-N 443.706 3.936 0 50 IHAA CC1(C)C[C@@H](NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)CCO1 14970552 JJBDGDMTSYKAPE-IBGZPJMESA-N 443.551 3.993 0 50 IHAA O=C(NCc1cccs1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 14985083 WWZCKOFLFFEXFT-UHFFFAOYSA-N 445.504 3.927 0 50 IHAA COc1ccccc1C1=NO[C@H](C(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)C1 20602007 KTZBKXZQOOEOCK-SFHVURJKSA-N 446.294 3.774 0 50 IHAA O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239231180 VBTZYDDGGXNAGI-BLTUZGSGSA-N 446.934 3.943 0 50 IHAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3cn(-c4ccccc4)nn3)c12 755419490 GEUJLMGIUQPJGX-UHFFFAOYSA-N 429.509 3.516 0 50 IHAA O=C1CO[C@H](COc2ccc(F)cc2)CN1C1CCN(Cc2ccc(Cl)cc2)CC1 1857686701 CMVDMAQOJUQCEO-QFIPXVFZSA-N 432.923 3.750 0 50 IHAA CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N[C@@H](C)c3cccnc3)c2c1C 1875256671 KBQSROJZWWYQQQ-HNNXBMFYSA-N 441.557 3.577 0 50 IHAA C=CC(=O)N1CCC(C(=O)N[C@H]2c3ccccc3N(C(=O)OC(C)(C)C)C2(C)C)CC1 1875372001 TVGAOYRJFHAVTG-FQEVSTJZSA-N 427.545 3.802 0 50 IHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCCN2CCCC[C@@H]2CC(=O)NCCC1 2100533306 JSSKVJLGCZQSPC-OAQYLSRUSA-N 438.572 3.637 0 50 IHAA O=C(Nc1cccc(C(=O)NCC(F)(F)F)c1)N[C@H](CN1CCCC1)c1ccccc1 2325700296 WWNMKSCFOHPDEY-LJQANCHMSA-N 434.462 3.937 0 50 IHAA Cc1c(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)cnn1-c1cccc(Cl)c1 2325722910 PZGHTDDXVMOHHE-UHFFFAOYSA-N 449.942 3.925 0 50 IHAA CCOc1cc(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc(OCC)c1OCC 9113720 KCZWIDOHVCWNCT-UHFFFAOYSA-N 445.541 3.968 0 50 IHAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1 12073384 AZMANKSJKFZLFG-INIZCTEOSA-N 447.956 3.772 0 50 IHAA O=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)NC[C@H](c1ccc(F)cc1)N1CCCC1 12159929 XRBQKRAVTGVJJZ-ZJSXRUAMSA-N 443.588 3.812 0 50 IHAA O=C(/C=C/c1cccnc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12304417 RUGVPLFKQHHTQH-NRXURXQESA-N 445.607 3.982 0 50 IHAA COc1cc(CN(C)CCc2ccccn2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12307671 JXZFHQPCCJEHFK-DEOSSOPVSA-N 441.616 3.769 0 50 IHAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)COc2ccccc2)C1 14999677 DEHSQPXMHROPMC-ICSRJNTNSA-N 427.570 3.841 0 50 IHAA COc1ccc(CN2CCN(Cc3ccc(OC)c(Br)c3)CC2)c(OC)c1 19781923 YAIIHJCDOWVJHZ-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA Cc1cc(N2CCN(C(=O)c3cc(C4CC4)nc4c3cnn4C)CC2)nc2ccccc12 20606935 SMJNVFBFBYZHHR-UHFFFAOYSA-N 426.524 3.665 0 50 IHAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccccc1Cl)CC2 20910012 NKRDJWULRSUHKF-FQEVSTJZSA-N 427.936 3.710 0 50 IHAA O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1nnc(Cc2ccccc2)s1 71281217 TVOWOIQHNNOESX-UHFFFAOYSA-N 437.912 3.645 0 50 IHAA CCN(CC)c1ccc(C(=O)NCc2nnc3c(-c4nc(C(C)C)no4)cccn23)cc1 169776127 NDNWWNRYGQTHBW-UHFFFAOYSA-N 433.516 3.679 0 50 IHAA CC(=O)NC1(c2noc(CCc3nc(-c4cc(F)ccc4F)no3)n2)CCCCCC1 170595964 PDXLJHFTKNLLKG-UHFFFAOYSA-N 431.443 3.869 0 50 IHAA Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3C[C@@H](C)O[C@]4(CCOC4)C3)cc12 225442287 BIZQSWZVWNCHPZ-JLCFBVMHSA-N 429.517 3.614 0 50 IHAA O=C(O)CCN(Cc1cccc(F)c1F)C(=O)COc1ccc(Br)cc1 238142587 CURRPWLNWURGGV-UHFFFAOYSA-N 428.229 3.610 0 50 IHAA CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 238899931 HHJIRPBCFIQOJU-VDABOFBKSA-N 427.541 3.975 0 50 IHAA biogenic COc1cccc(N2CCN(C(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)CC2)c1 245257068 WENNGVHBAPYLTQ-WGSAOQKQSA-N 431.577 3.675 0 50 IHAA C[C@H]1c2nnc(C3CCCC3)n2CCN1C(=O)NCc1nccn1CCc1ccccc1 498898004 AEVMUEJPYSOOJU-SFHVURJKSA-N 433.560 3.661 0 50 IHAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cn(CC(N)=O)c4ccccc34)nc2-c2ccccc2)o1 1776111620 HPRUGWSUPQYYLT-UHFFFAOYSA-N 440.459 3.818 0 50 IHAA C[C@H]1CN(S(=O)(=O)[C@H]2CCc3cc(Br)ccc3C2)CCN1c1ccccc1 1875354972 WCFUKGATEJCDSM-KKSFZXQISA-N 449.414 3.847 0 50 IHAA CN(C)C[C@H](CNC(=O)C[C@H](NC(=O)c1ccc(O)cc1)c1ccccc1)c1ccccc1 2325748047 HFOWROKYFSTFKB-ZCYQVOJMSA-N 445.563 3.715 0 50 IHAA O=C(c1nn2c(c1Br)NCCC2)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822952 YBAJBKICIINVSH-UHFFFAOYSA-N 439.741 3.798 0 50 IHAA Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 1068770 NHGOSYBQFIDVTB-UHFFFAOYSA-N 436.343 3.533 0 50 IHAA biogenic Cc1ccc(N([C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1C 2883149 IOLGOLFCDMSUEG-HXUWFJFHSA-N 428.598 3.939 0 50 IHAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 3477461 JDDWVGOTISBPAJ-UHFFFAOYSA-N 431.473 3.845 0 50 IHAA CC(C)=CCN1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 11782304 CLCZSLFTTQQQLL-MHZLTWQESA-N 446.595 3.836 0 50 IHAA Cc1cnc(-n2ncc(C(=O)NCCc3ccccn3)c2C2CC2)nc1-c1cccs1 11784223 BBQSSSDRMWIQMT-UHFFFAOYSA-N 430.537 3.944 0 50 IHAA O=C1CC[C@@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2ccc3c(c2)OCO3)N1 12038808 XAXONPAMMSTNFE-AVRWGWEMSA-N 438.499 3.542 0 50 IHAA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O 12040175 RPWIEDCSLJALIC-QFIPXVFZSA-N 433.936 3.557 0 50 IHAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)CCc2c(C)noc2C)CC1 12073558 XLHRUBJMFQHTOX-UHFFFAOYSA-N 435.528 3.845 0 50 IHAA COc1cccc(CC2=NO[C@@H](C(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)C2)c1 12099338 HKOAFLWBDPITQA-FDDCHVKYSA-N 426.488 3.839 0 50 IHAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(C(=O)c1ccsc1)CC2 12135669 COLCGRGGBAUROY-NRFANRHFSA-N 438.593 3.855 0 50 IHAA COC(=O)c1ccc(CNC(=O)CN2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1 39485460 FSGKFVDRLDUJQL-DEOSSOPVSA-N 448.494 3.864 0 50 IHAA COc1ccc(OC2CCN(C(C)=O)CC2)c(C(=O)NCc2csc(C(C)C)n2)c1 77351970 YVTCJXFLDYJVFS-UHFFFAOYSA-N 431.558 3.595 0 50 IHAA Cc1ccc(-n2nnnc2S[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)cc1 463027393 GYMHCQWNQHTKBV-QGZVFWFLSA-N 431.468 3.860 0 50 IHAA COc1ccccc1C1CCN(C(=O)c2cc3c(s2)C2(CCNCC2)OCC3)CC1 1857694317 KWDUBHORTRYMJG-UHFFFAOYSA-N 426.582 3.928 0 50 IHAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1nc3ccccc3s1)C2 1857695133 VJBQLXSYUGMSQJ-IEGUWTFLSA-N 429.586 3.557 0 50 IHAA CC(C)(C)OC(=O)N[C@](C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1857778090 BFTCRWQLNBKRDH-XMMPIXPASA-N 440.496 3.893 0 50 IHAA Cn1ncc(C(=O)NC[C@H]2[C@@H](C3CC3)CCN2C(=O)OC(C)(C)C)c1Cc1ccccc1 2325825193 IFIOMCBMEGURKB-KNQAVFIVSA-N 438.572 3.776 0 50 IHAA O=C(NS(=O)(=O)c1cc(Cl)cc(Br)c1)c1cncc(C(F)F)c1 2325827618 LGPAHIVEMYNIQA-UHFFFAOYSA-N 425.638 3.554 0 50 IHAA Cc1cc(F)cc(C(=O)N2CCC[S@](=O)(=NC(=O)[C@@]3(C)CCc4ccccc43)CC2)c1 2332238378 PYPCGKKAGLNGRA-QXNWPYRLSA-N 442.556 3.879 0 50 IHAA COc1cccc2c1NC(=O)C[C@@H]2C(=O)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 2356144109 JNHNHNSIWMGAGT-IBGZPJMESA-N 445.519 3.693 0 50 IHAA CCc1ccc(N2C[C@H](C(=O)Nc3ccc(I)cc3)CC2=O)cc1 837558 CAZXMQJJUZJTJN-CQSZACIVSA-N 434.277 3.845 0 50 IHAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c(OC)c1 915170 NNMXJERWDAAKOW-AREMUKBSSA-N 431.488 3.754 0 50 IHAA CCc1ccc(O)c(NC(=S)NC(=O)c2ccccc2I)c1 1180948 CFEUKMRBXHEIEO-UHFFFAOYSA-N 426.279 3.686 0 50 IHAA CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2C)cc1Br 2998825 WFIKDGALMZRONE-UHFFFAOYSA-N 437.315 3.981 0 50 IHAA COc1ccccc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 10007611 FOQFTQRCXLODNP-UHFFFAOYSA-N 438.549 3.558 0 50 IHAA CCN1CCC[C@@H]1CN(CC1CCN(CCOC)CC1)C(=O)c1cc2sccc2[nH]1 11769697 SPMCMHFKJFYLJJ-LJQANCHMSA-N 432.634 3.514 0 50 IHAA COc1ccc(CN(C)C(=O)CC[C@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cc1OC 11783192 VYTXYONIALYSFW-DEOSSOPVSA-N 444.959 3.987 0 50 IHAA O=C(c1ccco1)N1CCCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)CC1 12030262 GQXFQYZWQJMAJI-UHFFFAOYSA-N 434.418 3.620 0 50 IHAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccccc2-n2cccn2)O3)n1 12129291 KTXIOWFJIBDJGR-HXUWFJFHSA-N 425.492 3.680 0 50 IHAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)Cc2cc(C)[nH]n2)c1 12301182 YYMYQBUDBPXOSG-UHFFFAOYSA-N 426.561 3.785 0 50 IHAA CN(CCC12CC3CC(CC(C3)C1)C2)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1 12302246 WDSSQGFHUUCWPN-FCSDKFEESA-N 435.634 3.504 0 50 IHAA O=c1c2c3c(sc2ncn1CCc1cccc(F)c1)C[C@H](N1CCSCC1)CC3 15000355 GUCJCHZNSLNUDC-QGZVFWFLSA-N 429.586 3.746 0 50 IHAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c(C)c1 17100725 OYPVISZIAWUTDJ-SFHVURJKSA-N 436.599 3.976 0 50 IHAA CN(Cc1cccc(Cl)c1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 55211223 BADOCOJWBSENKZ-FQEVSTJZSA-N 437.993 3.531 0 50 IHAA CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2C1 144077884 KKISLZKMBSCLSS-UHFFFAOYSA-N 434.588 3.804 0 50 IHAA in-vitro CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc3ncsc3c2)ccc1OC 170600802 MOZZPLTXIZDNDD-CQSZACIVSA-N 447.582 3.826 0 50 IHAA CCCON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188265 QZCCUIFTKHYFJX-YUGWGPBPSA-N 427.926 3.775 0 50 IHAA CC(C)(C)OC(=O)NCCn1nc(-c2cccc(Cl)c2)c2nc3ccccn3c(=O)c21 261508025 OZSWWYKEHWCAMT-UHFFFAOYSA-N 439.903 3.889 0 50 IHAA O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3C[C@H]4CCC(=O)c5cccc3c54)ccc21 464457504 FRFBWBMTGLRBJU-OAHLLOKOSA-N 443.480 3.784 0 50 IHAA CC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@@H]3C2(F)F)CC[C@@H]1N=c1[nH]c2cc(F)ccc2o1 1875336317 CLVPUVJGSGMMSK-FGPSYQPNSA-N 433.474 3.965 0 50 IHAA Cc1cc(C(=O)N2C[C@H](NC(=O)c3c[nH]nc3-c3ccccc3)CC3(CCC3)C2)cnc1F 1875389165 DZUFINPCGMFIEX-LJQANCHMSA-N 447.514 3.734 0 50 IHAA Cc1cc2occ(CC(=O)N3CCC[S@](=O)(=NC(=O)[C@@H]4C[C@@H]4F)CC3)c2cc1C(C)C 2332239075 VLGDHEWBAXLTGS-JQNAMAILSA-N 448.560 3.992 0 50 IHAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1 1049806 GYDVTOBBMXXBDX-UHFFFAOYSA-N 448.508 3.671 0 50 IHAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccs2)CC1 1061655 ITPFIUKWWZRGET-UHFFFAOYSA-N 436.990 3.587 0 50 IHAA C[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cccc(Cl)c1 1425723 DXTCNGZILVGYAE-CQSZACIVSA-N 428.945 3.841 0 50 IHAA aggregator COC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 2346506 KTENBXQFCAFJKA-WVNKMUIRSA-N 442.540 3.738 0 50 IHAA Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Br)c1)C[C@@H](C)O2 9287048 OPVGFAYLXKJGCK-OAHLLOKOSA-N 431.330 3.968 0 50 IHAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccn4)cc3N2)c1 9411003 FRVAWDIEEMWVBA-WMZOPIPTSA-N 431.418 3.877 0 50 IHAA O=C(CCC1CCN(C(=O)Cc2ccccc2F)CC1)Nc1ccc2c(c1)OCCO2 11878750 KFKDKQCINZQDLY-UHFFFAOYSA-N 426.488 3.797 0 50 IHAA CCCOc1cccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)c1 12291666 IVOIDBVVNSDLPP-BBTUJRGHSA-N 436.430 3.888 0 50 IHAA Cn1c(CCNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SC[C@H]1CCCO1 14882464 XWZXICURTVVLPG-QGZVFWFLSA-N 449.580 3.704 0 50 IHAA CC(C)c1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1nccc(-c2ccccc2F)n1 15000432 GVDDYZXYYPQRKV-UHFFFAOYSA-N 436.535 3.758 0 50 IHAA COc1cc(CC(=O)N[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc(OC)c1OC 19883518 URWWFRMMBGUGSP-MRXNPFEDSA-N 441.553 3.650 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 20602374 OQGQHYIOJVJBDK-SRKIZSPNSA-N 436.533 3.515 0 50 IHAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2 20774403 KGTPHYMIAPHWCQ-LJQANCHMSA-N 443.498 3.725 0 50 IHAA COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)[nH]c2=O)c1F 116751840 RKWZHFVZKOVXSK-UHFFFAOYSA-N 426.341 3.866 0 50 IHAA CS(=O)(=O)[C@@H]1CCCCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)C1 225530260 APESYZCYFIBXLO-CQSZACIVSA-N 440.974 3.693 0 50 IHAA COc1cc([C@H](CC(=O)Nc2ccc(F)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471759 ZCHPPASPAROHJN-INIZCTEOSA-N 441.411 3.691 0 50 IHAA COc1ccc(-c2ncc(C(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)s2)cc1 463306883 NOODIUOZJGKTBS-UHFFFAOYSA-N 425.485 3.556 0 50 IHAA CCCc1c(C(=O)N2CCC(OCC(=O)OCC)CC2)nnn1-c1cccc(C(C)C)c1 1875261751 NWAQMNTWYZQSCL-UHFFFAOYSA-N 442.560 3.528 0 50 IHAA O=C([C@@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)N1CCc2cncnc2CC1 1875264692 DCHWQJBNMLPZDL-BVAGGSTKSA-N 440.547 3.584 0 50 IHAA Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)NC(=O)[C@@H](C)c3ccccc3)c2)cc1 1875326810 NIGHBQAZLWWRQP-SFHVURJKSA-N 436.533 3.534 0 50 IHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3n2)cc1 848557 QKSADCKBSWCNCC-UHFFFAOYSA-N 440.809 3.550 0 50 IHAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@H]1CCO[C@@H](c2ccccc2)C1 462253137 GUQFTLJRIWCFNY-FCHUYYIVSA-N 443.507 3.586 0 50 IHAA Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C)(C)O[C@@]2(CCOC2)C1 478424109 ZMZPCNWYOOXHPP-QFIPXVFZSA-N 432.517 3.858 0 50 IHAA Cc1c(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)cnn1Cc1ccccc1 195593086 PVXCTNTVMJBCQE-QHCPKHFHSA-N 430.552 3.958 0 50 IHAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)CCn2nc(C)cc2C)C1 11818302 MZEOPXOQISUHTG-QHCPKHFHSA-N 431.964 3.958 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCC(c2n[nH]c(=O)n2-c2ccc(C)cc2)CC1 169780733 AXZXZMPKHJXRMM-UHFFFAOYSA-N 426.904 3.551 0 50 IHAA O=C1CN(S(=O)(=O)c2c(Cl)ccc(F)c2F)c2cc(Br)ccc2N1 225400959 NJNBJUFUUSSBBZ-UHFFFAOYSA-N 437.649 3.528 0 50 IHAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1 1875328975 VSJZABYIPBZDRT-UHFFFAOYSA-N 440.463 3.804 0 50 IHAA C=CC(=O)N1CCCc2cc(C(=O)Nc3ccc(Oc4cccc(C(N)=O)c4)nc3)ccc21 1875371466 BUKLDIOTPWIVEY-UHFFFAOYSA-N 442.475 3.690 0 50 IHAA CO[C@@H](C(=O)NS(=O)(=O)c1c(C)cc(Br)cc1C)c1ccc(Cl)cc1 2325842451 ZDXRESSQQYZMGM-OAHLLOKOSA-N 446.750 3.912 0 50 IHAA CNC(=O)Cc1csc(CCNC(=O)c2cccc(COc3ccc(C)cc3C)c2)n1 2325895051 TZTBJYOQAHPMKR-UHFFFAOYSA-N 437.565 3.600 0 50 IHAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4C)c3n2)cc1 672173 HCTQBKDUMUBVQR-UHFFFAOYSA-N 428.418 3.695 0 50 IHAA CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1OC 791370 ZLLMJRVPQVSRGN-OAQYLSRUSA-N 435.484 3.622 0 50 IHAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@@H](c2ccc(Br)cc2)NC(=O)N1 844390 ARKGEXWCKXUIQY-LLVKDONJSA-N 442.524 3.990 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)ccc1Br 1058762 JHZSLKSZALWPEA-UHFFFAOYSA-N 446.754 3.780 0 50 IHAA COC(=O)C1=CN(CC(C)C)C=C(C(=O)OC)C1c1ccc(OC)c(Br)c1 1140644 JIZDQTRBCUVBQX-UHFFFAOYSA-N 438.318 3.627 0 50 IHAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1206422 XRCYHIDUXVJCNB-KRXBUXKQSA-N 441.336 3.666 0 50 IHAA Cc1nn(C)c(Cl)c1CN1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1 12583896 GTAVAURNSXYNJW-UHFFFAOYSA-N 430.915 3.807 0 50 IHAA O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc3ccccc3c2)C1 14746486 GWSYBRHRONCOCK-RCXJIHSJSA-N 435.612 3.669 0 50 IHAA O=C(Cc1ccsc1)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 14986314 BSYRBTMNDAIMAH-UHFFFAOYSA-N 435.578 3.934 0 50 IHAA COC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1I 16265682 UEMAIEVRWDLYNO-XNTDXEJSSA-N 441.652 3.889 0 50 IHAA COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]2N2CCCN12 19171464 ZAUDIALSROPSAO-SCTDSRPQSA-N 432.307 3.538 0 50 IHAA COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCOCC2)cc1 19743748 MWHATJZRYLPKPP-WIOPSUGQSA-N 437.584 3.637 0 50 IHAA Cc1ccc(Nc2ccc(N3CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)nn2)nc1 72139263 AVGGDVNYPJAQCD-UHFFFAOYSA-N 425.443 3.556 0 50 IHAA O=C1C[C@@H](Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 100119009 YLJPENAOLAPXTQ-HXUWFJFHSA-N 443.488 3.879 0 50 IHAA O=C(Cc1cccc(Cl)c1)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778076 CHVIKJLEAGSTPQ-GOSISDBHSA-N 434.887 3.665 0 50 IHAA CC(=O)c1cccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccccc2)c1 239347352 MTRDJRREEWGBFT-FMWSTDPOSA-N 440.499 3.547 0 50 IHAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 245228797 FSGDLKDCMCTAEZ-ZMSDIMECSA-N 434.360 3.933 0 50 IHAA O=C1CC[C@@H]2CN(C(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)c3cccc1c32 793831797 RVNJGZJZKDUZHN-QRQLOZEOSA-N 441.487 3.685 0 50 IHAA CN(C)S(=O)(=O)c1ccc(COc2ccc(NC(=O)CCc3ccccc3)cc2)o1 1857800182 QWHNZQHWSQLUCM-UHFFFAOYSA-N 428.510 3.680 0 50 IHAA C[C@@H]1CCc2c(sc3nc(CN4CCCN(c5cncc(F)c5)CC4)nc(N)c23)C1 2325721747 HXIJZAKDCHUZAL-CQSZACIVSA-N 426.565 3.645 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2 1056630 XELFYNSJCCHXCC-UHFFFAOYSA-N 425.466 3.538 0 50 IHAA aggregator Cc1nnc2sc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)nn12 1115742 XMQJJQUOOJXILI-UHFFFAOYSA-N 444.314 3.941 0 50 IHAA Cc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)c(C)c1 1133193 WEZZIXKASJFSOL-UHFFFAOYSA-N 425.295 3.738 0 50 IHAA Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccccc1 2835238 VJCHUHLZAQBCES-UHFFFAOYSA-N 443.960 3.703 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1ccc(OCc2ccccc2)cc1 2869528 PWEVYUBNQHLJDF-UHFFFAOYSA-N 446.475 3.949 0 50 IHAA COc1cccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1 8767010 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C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 252441161 IQDIERHFZVCNRZ-KHRPZLCCSA-N 429.645 3.886 0 50 IHAA CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1)c1nccnc1C 328595338 RMTWWRKZRYORBC-AWEZNQCLSA-N 436.965 3.526 0 50 IHAA NC(=O)c1ccc(-c2noc(-c3ccc(NC(=O)c4cc(F)cc(F)c4)cc3O)n2)cc1 436890455 BOVKFVMDOOKEME-UHFFFAOYSA-N 436.374 3.739 0 50 IHAA CCn1nc(C)c(C(=O)Nc2ccc(OC)c(NC(=O)c3ccc(Cl)cc3F)c2)n1 815068428 PMEFUQXZASANAQ-UHFFFAOYSA-N 431.855 3.912 0 50 IHAA CO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)N(C(=O)OCc2ccccc2)C1 1436530850 RTYHPZKEMRSFLE-YHYVQYDKSA-N 444.478 3.885 0 50 IHAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NC2(c3ccc(Cl)cc3)CC2)C1 1857687323 QOTKCGBTWJNAHA-JCTONOIOSA-N 446.035 3.658 0 50 IHAA C[C@@H](NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1)c1nc(Cc2ccccc2)no1 1875332341 XGMBHMZABCTHNL-QGZVFWFLSA-N 430.512 3.735 0 50 IHAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 812073 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O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(Cc3c(F)cccc3Cl)CC2)N1 12038156 TUZUFNARAYTXSL-QHCPKHFHSA-N 429.923 3.902 0 50 IHAA Cc1n[nH]c(C)c1CN(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 12314719 OWAVHXBIFSFGBA-UHFFFAOYSA-N 444.583 3.929 0 50 IHAA CC1(C)C[C@@H](NC(=O)COc2ccccc2)C[C@](C)(CNC(=O)COc2ccccc2)C1 12384367 ACZFMLYUNUPEFO-IBVKSMDESA-N 438.568 3.962 0 50 IHAA Cc1cc(I)ccc1NC(=O)c1ccc(CN2CCOCC2)cc1 16276233 RDRWLZOXQDOXBB-UHFFFAOYSA-N 436.293 3.684 0 50 IHAA Cc1ccnc(-n2cc(S(=O)(=O)N3CCCCC[C@H]3C[C@@H](O)c3ccccc3)cn2)c1 222139911 NUXYFCRFKKCRCF-RBBKRZOGSA-N 440.569 3.633 0 50 IHAA FC(F)(F)c1ccc([C@@H](CNC(=S)NCc2cccs2)N2CCOCC2)cc1 749773411 FDTAXFNGZZFCEV-QGZVFWFLSA-N 429.533 3.805 0 50 IHAA CCOc1cc(CN2CCC[C@@H](N(C)c3ccc(C)cc3)C2)nc2nc(C(F)(F)F)nn12 784380617 OMVZUPAEXAZLIO-GOSISDBHSA-N 448.493 3.951 0 50 IHAA O=C1CC[C@@H](CN(Cc2ccncc2)C(=O)c2ccc(OCc3ccccc3F)cc2)N1 1506428744 SLYAGOTUGXMGFB-NRFANRHFSA-N 433.483 3.721 0 50 IHAA O=C(c1ccncc1F)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857706752 PNOAPUBCSYEHKL-FQEVSTJZSA-N 439.531 3.849 0 50 IHAA CN1CCC2(CC1)C[C@H](NC(=O)Nc1nncc(-c3ccccc3)n1)c1ccccc1O2 1875252400 NQUGYIPLNIVKFO-IBGZPJMESA-N 430.512 3.648 0 50 IHAA O=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)c2ccc(C(F)(F)F)nc2)CCCN1 2356162310 HGMJGKQELYBDHO-IBGZPJMESA-N 448.489 3.564 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 1128421 BELONIFYWSJTAX-UHFFFAOYSA-N 438.505 3.941 0 50 IHAA Cc1c(O[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2099125 QVTYWGMYZTWEPJ-IERDGZPVSA-N 449.503 3.560 0 50 IHAA biogenic COc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1F 2350331 ZDKRIBYZAMGSTF-UHFFFAOYSA-N 434.519 3.673 0 50 IHAA aggregator O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1CCC1=CCCCC1 8934973 AAOMDFGCHMRHNN-UHFFFAOYSA-N 446.551 3.997 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)Cc1ccccc1OC 11768982 CMEADWSDHRLMPE-UHFFFAOYSA-N 428.548 3.764 0 50 IHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cccc(C)c2)C3)o1 11785881 AYXVALOHRQTYFP-UHFFFAOYSA-N 433.508 3.566 0 50 IHAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCCC[C@H]3CO)cc(NC(C)=O)c21 11841448 IAEHYVCXWFQXOF-KRWDZBQOSA-N 438.503 3.808 0 50 IHAA COc1ccc(CN2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)c(OC)c1OC 11880343 YUFRGBAYYAZQPT-QHCPKHFHSA-N 436.508 3.584 0 50 IHAA CN1C(=O)COc2ccc(-c3csc(NC(=O)COc4ccc(Cl)cc4)n3)cc21 11904268 XTFHESJRLFKIGQ-UHFFFAOYSA-N 429.885 3.836 0 50 IHAA COCCN1CCC(CN(Cc2ccc3cccc(OC)c3n2)C[C@@H]2CCCO2)CC1 12447930 WJMGXOVQWVDMDF-QHCPKHFHSA-N 427.589 3.583 0 50 IHAA COc1cc(CN(C)Cc2c(C)n[nH]c2C)ccc1OC[C@H](O)CN(C)C1CCCCC1 12593497 GBRJUWDRSTZZQI-JOCHJYFZSA-N 444.620 3.671 0 50 IHAA CSCC[C@H](NC(C)=O)C(=O)NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 14954410 DBPZNIXVRBOKAX-WMZOPIPTSA-N 439.002 3.746 0 50 IHAA Cc1cccn2cc(CN3CCN(C(=O)C4(c5ccc(Cl)cc5)CC4)CCC3=O)nc12 14986903 GICSCERBOAXICY-UHFFFAOYSA-N 436.943 3.589 0 50 IHAA O=C(Cn1cccn1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14994886 RKMCVXABMYVDQY-HSZRJFAPSA-N 437.515 3.852 0 50 IHAA COc1cc(CN(C)CCC2CCOCC2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 15063289 YEMBQXWSPHPQAL-DEOSSOPVSA-N 448.648 3.948 0 50 IHAA COc1cc(CNCc2cc3ccc(F)cc3n(Cc3cccnc3)c2=O)cc(OC)c1 20539537 VKEURTVITZUJRW-UHFFFAOYSA-N 433.483 3.891 0 50 IHAA Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nn2)nc1 72139989 ZOWXNARAZSLTPJ-UHFFFAOYSA-N 442.445 3.905 0 50 IHAA COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC 96177816 VSOUDUXMPUHJEU-UHFFFAOYSA-N 447.520 3.918 0 50 IHAA in-vitro CC(C)n1nnnc1-c1ccccc1NC(=O)N1CC(OC(=O)Nc2cccc(F)c2)C1 252494588 NZEUMAPVWGUQGN-UHFFFAOYSA-N 439.451 3.525 0 50 IHAA Cc1ccccc1[C@]1(CC(=O)N(C)Cc2ccco2)CC(=O)N(Cc2ccccc2)C1=O 299768440 VJCHGTRKMYZKKU-SANMLTNESA-N 430.504 3.834 0 50 IHAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(Cc1ccncc1)C[C@H]32 1857725617 GAJCFNRCEUNRCR-KCWPFWIISA-N 441.531 3.915 0 50 IHAA Cc1ccc(CN2CCSCC2)cc1NC(=O)c1nnn(-c2ccc(F)cc2)c1C 1875252883 NANKAWCATXLUGK-UHFFFAOYSA-N 425.533 3.824 0 50 IHAA CCc1nn(C)c(Cl)c1C(=O)N1CC[C@@H](NC(=O)c2cccc3sncc23)[C@H](C)C1 1875326288 OUZWZGFQGOVUQM-MLGOLLRUSA-N 445.976 3.526 0 50 IHAA CC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)Cc1cccnc1)c1c(F)cccc1F 1875334174 CCTFILWLTQXKAW-NZQKXSOJSA-N 437.490 3.897 0 50 IHAA O=C([C@@H]1C[C@@H]1F)N1C[C@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360433 HTKWRXOVEXCTFR-KYVQNOJUSA-N 443.526 3.869 0 50 IHAA COc1cccc(NC(=O)CCCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1 2341605 DFMZCOHJHKVVTK-UHFFFAOYSA-N 427.457 3.732 0 50 IHAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)c(OC)c1 11967874 YXNLNZDJFQFHTB-KRWDZBQOSA-N 425.872 3.548 0 50 IHAA O=C(CCC1CCN(C(=O)CCN2CCCCO2)CC1)Nc1ccc(F)c(Cl)c1 12597353 JXTICSSKERIWST-UHFFFAOYSA-N 425.932 3.854 0 50 IHAA Cc1c(C(=O)N(C)C2CCN(C)CC2)cnn1-c1nccc(-c2cc3ccccc3o2)n1 14884592 LECPVZHWKPSYPD-UHFFFAOYSA-N 430.512 3.550 0 50 IHAA COCCN(Cc1ccc2c(NC(=O)c3ccoc3)c(C(=O)OC)sc2n1)C(C)C 15001283 RGJIDQBUKHIZMW-UHFFFAOYSA-N 431.514 3.785 0 50 IHAA CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(F)c(Cl)c1 16248262 YPPFMOWFEYRNIM-UHFFFAOYSA-N 438.952 3.726 0 50 IHAA CN1CCN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22795474 QOQJWBKETRHUSO-MRXNPFEDSA-N 429.933 3.747 0 50 IHAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@@H](N1CCN(C2CCCCC2)CC1)C3 23340028 HTYZBNLKHQDLFX-LJQANCHMSA-N 428.646 3.922 0 50 IHAA C[C@@H](c1ccccc1)[C@](C)(O)C(=O)OCCCOC(=O)[C@@](C)(O)[C@H](C)c1ccccc1 221827099 KNIKKEJWUBPJRE-JHFSOIRNSA-N 428.525 3.572 0 50 IHAA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-n3cccc3)nc2)[C@H](c2cccnc2)C1 225738731 NXFOBEHZNOLSCX-FQEVSTJZSA-N 433.512 3.702 0 50 IHAA COc1ccc([C@@H](NC(=O)CC[C@H]2N=C(O)N(c3ccccc3)C2=O)C(C)C)cc1OC 252480696 CDLHOXWTIHKOIK-GCJKJVERSA-N 439.512 3.627 0 50 IHAA O=C(/C=C/c1cc(Br)c2c(c1)OCCO2)N1CCN(c2ccccc2F)CC1 303941255 FGWQRSQJPMAUKY-AATRIKPKSA-N 447.304 3.721 0 50 IHAA Cc1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](N)CCO3)C2)nn1-c1ccc(Cl)cc1Cl 1775988794 IZXSUURWSZMAFV-NBQZKYEYSA-N 437.371 3.846 0 50 IHAA C[C@@H](CSc1ccc(F)cc1)C(=O)N=[S@@]1(=O)CCCN(C(=O)C2CCC2)CC1 2332238465 AGTADERGCQNGNY-OHZJNBGDSA-N 426.579 3.581 0 50 IHAA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(F)cc1 815864 ZIVRNGFRXNNCNE-UHFFFAOYSA-N 441.455 3.556 0 50 IHAA CSc1nc(S)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 2870561 VQUCEMABVAKWBR-UHFFFAOYSA-N 434.612 3.938 0 50 IHAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)cc1 3190294 RDCPOBPBJLVOAN-FQEVSTJZSA-N 425.529 3.617 0 50 IHAA COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)COc1ccccc1 12243714 RFXIWQAFRQKKLP-UHFFFAOYSA-N 427.526 3.941 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2cccnc2)C4)cc1 12247289 HJOAAVFRXWWKGY-HXUWFJFHSA-N 430.577 3.899 0 50 IHAA COc1ccc(F)c(CN2CCC[C@H](CNS(=O)(=O)c3cccc4cccnc34)C2)c1 12373034 YBYTZWUFGGJAOD-QGZVFWFLSA-N 443.544 3.573 0 50 IHAA Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)n(-c3ccccc3)c2n1 12446346 VLEJJSNNTDBNKZ-UHFFFAOYSA-N 442.519 3.926 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCCCCC3)cnc21 14534791 DUZLQUZVYZMDQL-OAHLLOKOSA-N 428.533 3.953 0 50 IHAA Cc1ccc(C[C@]2(CCC(=O)N(C)Cc3ccc(-n4cccn4)cc3)CCC(=O)N2)cc1 14888770 LQXDQRIWNKINRH-AREMUKBSSA-N 430.552 3.811 0 50 IHAA COc1ccc(CN2CCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3C)CCC2=O)cc1 14954332 UBCYYFGYYZTIFH-KRWDZBQOSA-N 430.932 3.685 0 50 IHAA CN(C)Cc1cc(-c2ncccn2)ccc1OCC(=O)NCc1ccc(C(F)(F)F)cc1 14955992 HJTGZCWNFPXRLC-UHFFFAOYSA-N 444.457 3.919 0 50 IHAA CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2ccc(C(C)=O)cc2)CC1 15074760 KNYDOZRZHUGHRL-UHFFFAOYSA-N 447.583 3.731 0 50 IHAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 16189143 KSJPMGOCCPAJJI-UHFFFAOYSA-N 443.547 3.996 0 50 IHAA CSc1ccc(-c2ccc(=O)n(CC(=O)Nc3nc(-c4ccncc4)cs3)n2)cc1 61717672 PZNUQSMWBFBVRU-UHFFFAOYSA-N 435.534 3.789 0 50 IHAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)c(Cl)c1)S(C)(=O)=O 67622731 RMWMRWMDELDNTE-UHFFFAOYSA-N 449.960 3.614 0 50 IHAA C[C@]1(C(=O)c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN21 100689537 CBDNGZBGXXDVRS-GRSOWLQASA-N 435.483 3.838 0 50 IHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 101190003 UVAZWQPBCIEZCG-XPWALMASSA-N 446.434 3.802 0 50 IHAA CC(C)c1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757867 NIZYVYBMTXXANV-OAQYLSRUSA-N 439.899 3.979 0 50 IHAA CC(=O)N1CCN(Cc2ccccc2NC(=O)c2sc(-c3ccc(C)o3)nc2C)CC1 170602424 UCHLOSHFCZRKQM-UHFFFAOYSA-N 438.553 3.936 0 50 IHAA C[C@H](NS(=O)(=O)c1ccc(Oc2cccc3cccnc23)cc1)C(=O)NC(C)(C)C 170613342 FTVZXCOKTHMQPM-HNNXBMFYSA-N 427.526 3.609 0 50 IHAA Cc1cc(C(=O)N[C@H]2C[C@H](C)S(=O)(=O)c3sccc32)c(C)n1Cc1ccccn1 461621384 UMANMKVRDVGXLE-LIRRHRJNSA-N 429.567 3.647 0 50 IHAA Cc1ccc([C@@H](CN2CCOCC2)NC(=O)Cc2sc(SC(F)F)nc2C)cc1 792857199 KCKPCCLMAUJNJJ-MRXNPFEDSA-N 441.569 3.807 0 50 IHAA Cc1oc(C(C)C)cc1C(=O)N=[S@]1(=O)CCCN(C(=O)[C@]23C[C@H]2COC32CCC2)CC1 1875392595 JSLUKUWVUDZUGF-OFUOLHIWSA-N 448.585 3.511 0 50 IHAA O=C1COc2cc(Br)cc(NS(=O)(=O)c3sccc3C3CC3)c2N1 2325866258 FVSWHJBHSZFVJD-UHFFFAOYSA-N 429.317 3.520 0 50 IHAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@H](c2ccc(Br)cc2)NC(=O)N1 844391 ARKGEXWCKXUIQY-NSHDSACASA-N 442.524 3.990 0 50 IHAA Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(NC(=O)COc3ccccc3)s2)cc1 1128748 LHYNBHXMVYSWBV-CQSZACIVSA-N 428.539 3.983 0 50 IHAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)CCCC2=O)c1 2871190 SRWJYBGDDXXOLY-UHFFFAOYSA-N 449.290 3.781 0 50 IHAA CC(=O)c1ccc(OCC(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)cc1 11761657 KHFHQEJPSUYBDM-UHFFFAOYSA-N 426.532 3.820 0 50 IHAA Cc1ccc(C(=O)NC[C@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)s1 12164245 FCVCBKWZWGSVOJ-GOSISDBHSA-N 427.547 3.861 0 50 IHAA CC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)Nc2cccc(C)c2)C1 17097012 RLORXDREZNPTOZ-CQSZACIVSA-N 430.526 3.863 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCC)c(OCC)c1 18190264 GZQJIBCKPWZDCC-OAQYLSRUSA-N 426.538 3.977 0 50 IHAA CCc1ccc(C(=O)N2CCCC23CCCCCC3)cc1S(=O)(=O)N1CCOCC1 170591773 DMTNCMRGHNRGEB-UHFFFAOYSA-N 434.602 3.599 0 50 IHAA COc1cc(Br)c(NC(=O)N2CCNC(=O)C[C@@H]2c2ccccc2)cc1OC 170595116 DMIQYCJWVHARJE-MRXNPFEDSA-N 448.317 3.561 0 50 IHAA COc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239212574 SYUJAWVNBGZCNK-BSZKWMGISA-N 429.472 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CC(C)(C)CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 14745506 SVOZOJFILJYECQ-UHFFFAOYSA-N 434.584 3.969 0 50 IHAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1N1CCOCC1)c1ccc(Cl)cc1 19811392 FQUMUROXHFNPAT-YADHBBJMSA-N 428.941 3.900 0 50 IHAA COCCNC(=O)[C@@H]1C[C@H](NCCC2=C(C)CCCC2(C)C)CN1Cc1ccccc1 19957868 GUUWRFSNDIJLNW-UPVQGACJSA-N 427.633 3.898 0 50 IHAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 45067876 JUICZQJITVKXJM-KRWDZBQOSA-N 449.598 3.915 0 50 IHAA Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3C[C@@H](C)O[C@@]4(CCOC4)C3)cc12 225442366 BIZQSWZVWNCHPZ-PEBXRYMYSA-N 429.517 3.614 0 50 IHAA CC(C)[C@@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)c1nc2ccccc2n1C(C)C 252533141 FYVVVLPHKKOYKC-HSZRJFAPSA-N 431.540 3.920 0 50 IHAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OC[C@H]4CCCO4)c3C)C2)cc(OC)c1OC 1422006 OGMHQPXXLYTHDT-GDBMZVCRSA-N 443.496 3.597 0 50 IHAA CCOc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OS(C)(=O)=O 2825101 ATKNQRAKZFLSKB-OQLLNIDSSA-N 439.848 3.561 0 50 IHAA 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Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)c1C 1779487 LTWQBEBHVVIGHY-UHFFFAOYSA-N 429.498 3.890 0 50 IHAA COc1ccc(N(C[C@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)cc1 1834072 AJLVQLUPJMYMMW-JOCHJYFZSA-N 448.629 3.865 0 50 IHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)cc1 2856867 RZXXVKUZARLSPQ-QFIPXVFZSA-N 434.517 3.980 0 50 IHAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 9860966 ZUUITSHWOUYTIC-HRZAVBMWSA-N 429.859 3.975 0 50 IHAA Cc1c(C(=O)N2CCC(=O)N(Cc3cn4cccc(C)c4n3)CC2)[nH]c2ccc(Cl)cc12 12047900 IPMYSBOUWUXGHQ-UHFFFAOYSA-N 449.942 3.961 0 50 IHAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1 12411287 JYLAVTHXZBREAH-OAQYLSRUSA-N 442.943 3.744 0 50 IHAA O=C(NCCN1CCCCC1=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12581289 YFAGEPGOLRJIJK-UHFFFAOYSA-N 449.595 3.515 0 50 IHAA Cc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 14165720 MXODLRCZUNBGBI-UHFFFAOYSA-N 426.513 3.688 0 50 IHAA O=C(c1cncs1)N1CCc2c(cc(-c3ccccc3F)c(=O)n2Cc2ccncc2)C1 14741008 PYKRFMKHESFCAT-UHFFFAOYSA-N 446.507 3.753 0 50 IHAA CCC1(CC)C[C@@H]1C(=O)N1CCOc2ccc(CN3CCC(C(=O)OC)CC3)cc2C1 14879340 JKFDYFJYJKQLEK-OAQYLSRUSA-N 428.573 3.619 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)sc2c1CCCC2 18179837 FYOLBIGMMBETTH-UHFFFAOYSA-N 443.554 3.715 0 50 IHAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC1 20997324 ORDNBALEHJLBIG-UHFFFAOYSA-N 447.579 3.872 0 50 IHAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCN(Cc4ccccc4)CC3)c2C1=O 64053613 UINPDVMPIHIRPC-KRWDZBQOSA-N 432.549 3.823 0 50 IHAA CCOC(=O)c1c(-c2cccs2)csc1NS(=O)(=O)c1c[nH]c(C(=O)OC)c1 170609218 LMPCAQVZWDWVSQ-UHFFFAOYSA-N 440.524 3.569 0 50 IHAA O=C(Nc1cc(Cl)ccn1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 303544923 KQKFDYPGDRPOBU-UHFFFAOYSA-N 447.866 3.793 0 50 IHAA O=C(O)[C@@H](c1ccccc1)N1CC[C@H](NC(=O)C2(c3cccc(Cl)c3)CCCC2)C1=O 473706929 RXZHZPKJRWZWAH-VQTJNVASSA-N 440.927 3.695 0 50 IHAA C[C@H]1Oc2c(cccc2C(=O)NC2(c3cccc(C(F)(F)F)c3)CCOCC2)NC1=O 486896746 HYEBKOLWGYFASC-CYBMUJFWSA-N 434.414 3.861 0 50 IHAA Cc1nc(C(=O)N2C[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)nn1-c1n[nH]c(C(F)(F)F)n1 487265966 OKJSZTUTIJOXMD-BZUAXINKSA-N 445.449 3.511 0 50 IHAA Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1CN[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1 742392799 SEAWFGJAQPXGPJ-ZLENFMNRSA-N 426.870 3.952 0 50 IHAA CCc1cccc2c(C(=O)[C@@H](OC(=O)[C@H](O)Cc3cnn(C)c3)c3ccccc3)c[nH]c12 786853322 JPWNUAZJJMAYPY-QPPBQGQZSA-N 431.492 3.535 0 50 IHAA Cc1nc(CNC(=O)[C@@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)c2n1CCCC2 1875254850 NXEZVOAXAIXARV-DEOSSOPVSA-N 444.535 3.912 0 50 IHAA COc1ccc(CCNC(=O)c2cccc(C(=O)NCCc3ccc(OC)cc3)c2)cc1 656274 CFOKAVXMWWDRRK-UHFFFAOYSA-N 432.520 3.649 0 50 IHAA COc1ccc(CN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 707689 AJYDNWVASUCXNO-QFIPXVFZSA-N 432.451 3.809 0 50 IHAA COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC 1188637 IHGSVBFXLXGZDN-LJQANCHMSA-N 447.944 3.797 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c(F)c(F)c(F)c(F)c1F 2742433 KQVCVLQUOWNCRN-UHFFFAOYSA-N 449.382 3.892 0 50 IHAA CCN1CCN(c2c(Cl)cccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 9010363 SPUIUHXVHIKDSZ-UHFFFAOYSA-N 433.936 3.760 0 50 IHAA CC[C@H](O)C1CCN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3c(C)cccn23)CC1 11817615 KAXCXABWGKVTDU-DEOSSOPVSA-N 448.611 3.940 0 50 IHAA COCCN(Cc1cnc(SC)nc1)CC1CCN(Cc2ccccc2OC)CC1 11873941 FWCCRALGFVKTNU-UHFFFAOYSA-N 430.618 3.568 0 50 IHAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC[C@@H]4CCCO4)c3C)C2)cc(OC)c1OC 12444627 OGMHQPXXLYTHDT-HOCLYGCPSA-N 443.496 3.597 0 50 IHAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(Cc2cccc(OCCO)c2)C1 12711055 NBGRHOQHVSXXFF-RUZDIDTESA-N 427.541 3.672 0 50 IHAA O=C(COc1ccccc1Cl)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 55119629 GUPPQHOZYUNTRT-HXUWFJFHSA-N 431.939 3.671 0 50 IHAA COc1cccc([C@@H](NC(=O)Cn2c(S)nnc2-c2cccc(C)c2)c2ccccn2)c1 170598381 PSMCQHYMRJHEAE-JOCHJYFZSA-N 445.548 3.852 0 50 IHAA CCCCc1cc(=O)oc2c(C)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238901050 KQUTXXWSXHOINZ-QAQDUYKDSA-N 429.513 3.830 0 50 IHAA biogenic CCOc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccccc2)cc1 239322012 JAYOWXMHJKMQHD-FOZARLDVSA-N 442.515 3.743 0 50 IHAA Cc1ccc(-n2nc(C(=O)N3C[C@H](C)O[C@]4(CCO[C@H](C)C4)C3)c3c2CCC3)c(F)c1 431270295 QIFNEPYZICRNOS-KCYKTTMJSA-N 427.520 3.607 0 50 IHAA Cc1cccc(-c2nnc3n2C[C@H](c2nc([C@@H]4CCC(=O)N(CC5CCC5)C4)no2)CC3)c1 856538988 HYAJAHGXWXKECE-WOJBJXKFSA-N 446.555 3.873 0 50 IHAA Cc1nc(O)nc(O)c1CC(=O)NCC1(c2ccc(Br)cc2)CCCCC1 1293919738 MITPYQRLXKHTHN-UHFFFAOYSA-N 434.334 3.520 0 50 IHAA O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(CCOc2ccc3c(c2)CCC3)CC1 1875257863 PNABLKFFKMXFGU-UHFFFAOYSA-N 445.563 3.986 0 50 IHAA OCCn1cc(-c2nc(CCCc3ccccn3)n(Cc3cc(F)cc(Cl)c3)n2)cn1 1875348325 NHPXLJIZORIKJC-UHFFFAOYSA-N 440.910 3.545 0 50 IHAA C=CC(=O)N1CCC[C@@H](C(=O)N[C@H]2c3ccccc3N(C(=O)OC(C)(C)C)C2(C)C)C1 1875371709 JURGQNNFTXXNAF-UZLBHIALSA-N 427.545 3.802 0 50 IHAA Cc1c(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cnn1C 2325820228 IHHATQSFLMTJEM-NSISKUIASA-N 446.979 3.880 0 50 IHAA Cc1cc2nc(-c3ccccc3)cc(C(=O)N3CC[C@@H](C(=O)O)C[C@@H]3C(=O)O)c2cc1C 2325823178 IQSDMSYFELTTEF-VGOFRKELSA-N 432.476 3.909 0 50 IHAA Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N[C@@H](CCc3cn[nH]c3)C(=O)O)cc12 2325823919 ISISVVJJNIEUAG-INIZCTEOSA-N 443.916 3.588 0 50 IHAA Cc1cc(Cl)nc(C(=O)N=[S@](C)(=O)C2CCN(c3cc(C4CC4)ncn3)CC2)c1 2325886344 ORZDWVCUSOKHKJ-GDLZYMKVSA-N 433.965 3.618 0 50 IHAA Cc1cc2occ(CC(=O)N3CCC[S@](=O)(=NC(=O)[C@H]4C[C@@H]4F)CC3)c2cc1C(C)C 2332239077 VLGDHEWBAXLTGS-ZBMLAXNMSA-N 448.560 3.992 0 50 IHAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)c1 1111078 JTKFIRJHPKPPRW-CQSZACIVSA-N 425.348 3.859 0 50 IHAA COc1ccc(S(=O)(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1 1147259 ZHRYBHCFGGMZFJ-UHFFFAOYSA-N 442.493 3.766 0 50 IHAA O[C@@H](COc1ccc(F)cc1)CN(Cc1ccccc1)C[C@@H](O)COc1ccc(F)cc1 2075169 WXLXXHNBLHFYHB-DHIUTWEWSA-N 443.490 3.647 0 50 IHAA C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 8234364 IUKLSMSEHKDIIP-BZMYINFQSA-N 431.661 3.678 0 50 IHAA biogenic,in-vitro CC[C@@H](Sc1nc2[nH]nc(C)c2c(=N)n1-c1ccccc1Cl)C(=O)N(CC)CC 8583600 AFXJCUFNEDDTMR-OAHLLOKOSA-N 432.981 3.929 0 50 IHAA C[C@H]1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21 8590399 XLDBDHIJYCTTHA-INIZCTEOSA-N 442.947 3.868 0 50 IHAA Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C 790661 MDBDHVBWWBNOTF-UHFFFAOYSA-N 429.498 3.727 0 50 IHAA COC(=O)CCCC(=O)NCc1nc(NCc2ccc(F)cc2)c2ccc(Cl)cc2n1 14995883 PNYDFZMWJGXOBD-UHFFFAOYSA-N 444.894 3.994 0 50 IHAA CN1C[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c2ccccc2C1=O 495099399 QCEVXNSIQYPSRO-NFBKMPQASA-N 440.503 3.538 0 50 IHAA CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cnn(C(F)F)c2C)c(C)n1 20608171 FYQTYNZZHFUULW-UHFFFAOYSA-N 441.479 3.642 0 50 IHAA CC(=O)OC[C@]12CC[C@@H]3[C@H](C[C@H](OC(C)=O)[C@H]4CC(=O)CC[C@@]43C)[C@H]1C[C@H](OC(C)=O)C2 254834728 IHYPOAFAUZNFQR-KUTBYEMUSA-N 448.556 3.615 0 50 IHAA COc1ccccc1CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 14185948 HESNEKVKNDANHS-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA Cc1ccc(Sc2ccc(NC(=O)COC(=O)c3nc4ncccn4n3)cc2)cc1C 1875337343 SAMUULPAPLZPEH-UHFFFAOYSA-N 433.493 3.688 0 50 IHAA C[C@H]1CN(C(=O)CCc2cccc(CCC(=O)N3C[C@H](C)OCC3(C)C)c2)C(C)(C)CO1 2325709757 HLXZCNNSWKHMFS-PMACEKPBSA-N 444.616 3.604 0 50 IHAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO[C@@H]3CCCC[C@H]13)C(=O)OC2 2325861612 VHAMARVTINNJHB-ANHZTSRFSA-N 443.540 3.722 0 50 IHAA COc1cc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)c3cc(C(C)C)oc3C)CC2)ccn1 2332238843 NXPBWNAWPKEQII-WJOKGBTCSA-N 447.557 3.658 0 50 IHAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 677187 SAPJOCQDGPEISH-UHFFFAOYSA-N 441.347 3.543 0 50 IHAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC1CCCC1 816938 HIHVGDIAVVORJY-UHFFFAOYSA-N 426.460 3.960 0 50 IHAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 913109 BXRJPUFWPKJPOD-UKRRQHHQSA-N 441.340 3.807 0 50 IHAA CC[C@@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1ccc(Br)cc1 1019436 ZBFDLRRSWNRJNQ-MRXNPFEDSA-N 432.347 3.993 0 50 IHAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(F)cc3)[C@@H](c3ccco3)C2)c1 1077214 OBQSILNMLBMLTI-LJQANCHMSA-N 427.457 3.782 0 50 IHAA O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)c1ccc(Br)cc1 1920992 NRCHEJOXMMXDQG-UHFFFAOYSA-N 445.096 3.912 0 50 IHAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1nc2c(s1)CCCC2 11813605 IZRCXRPCAFGULY-JOCHJYFZSA-N 431.989 3.963 0 50 IHAA O=C(CC[C@@]1(Cc2cccs2)CCC(=O)N1)N[C@H](CCn1ccnc1)c1ccccc1 12099891 VWTYABMSCRKZEZ-QPPBQGQZSA-N 436.581 3.864 0 50 IHAA COCCN[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 14975801 FUGOGFDXOLXVDE-HNNXBMFYSA-N 425.579 3.814 0 50 IHAA Cc1ccc(C)c(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NCCN(C)C)c1 15069718 MBPHUVIZWXAGDG-GOTSBHOMSA-N 429.605 3.856 0 50 IHAA COCCc1ncc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 55342957 XVYKCJHPNKVASA-JOCHJYFZSA-N 447.539 3.846 0 50 IHAA C[C@H]1CN(Cc2ccc(CNC(=O)CC[C@H]3Cc4ccccc4NC3=O)cc2)C[C@@H](C)O1 229580016 FLDPUDIBDQLUPU-YYDVJCTNSA-N 435.568 3.503 0 50 IHAA COc1ccc(C(=O)N2[C@H](CC(=O)Nc3cc(C)cc(C)c3)C(=O)N[C@H]3CCCC[C@H]32)cc1 239403010 RJUCJJZVFJESCM-YTFSRNRJSA-N 449.551 3.593 0 50 IHAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 254478424 FPDXMWHJGOCDQJ-QIGKIJSQSA-N 436.633 3.927 0 50 IHAA COc1ccc([C@H]2Cn3cnc(C(=O)NCc4ccccc4Br)c3CO2)cc1 263615041 AGHFCHAQZIVKAR-LJQANCHMSA-N 442.313 3.856 0 50 IHAA NS(=O)(=O)c1ccc(Oc2ccc(NS(=O)(=O)/C=C/c3ccc(F)cc3)cc2)cc1 747615591 BJRXFJXXNGZAMX-BUHFOSPRSA-N 448.497 3.678 0 50 IHAA COc1cc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526459 HYNJFZITQOKUOJ-UHFFFAOYSA-N 434.404 3.821 0 50 IHAA CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCC([C@H]2CCCCCN2C(=O)C2CC2)CC1 1875259161 YWKKBUNRDWCJSQ-UDJLBMROSA-N 437.584 3.583 0 50 IHAA Cc1nc(CN2CCC(CNC(=O)c3c(F)cc(OC(F)F)cc3F)CC2)oc1C 1875259356 OKMQOAJWVSFMQP-UHFFFAOYSA-N 429.414 3.813 0 50 IHAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 839174 RXQHBVQGPPRMBY-UHFFFAOYSA-N 429.498 3.672 0 50 IHAA CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 6491952 AORGFGOBXWQWRF-WOJGMQOQSA-N 441.461 3.563 0 50 IHAA O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc(Br)cc1 9971462 ANZOTWKXNPMISJ-UHFFFAOYSA-N 433.254 3.609 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](N2CCN(C(C)C)CC2)C4)cc1 23361588 FQVABTVPOLKFGQ-HXUWFJFHSA-N 436.625 3.698 0 50 IHAA O=C(COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1)Nc1cccc2c1N=S=N2 252486069 DNUJLPZOFKUAPJ-XKQJLSEDSA-N 438.513 3.522 0 50 IHAA Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 884723 GEYHFOJLPMQBCO-SJLPKXTDSA-N 432.450 3.858 0 50 IHAA Cc1ccc(Cn2cc(-n3c(S)nnc3CCn3nc(C(F)(F)F)cc3C)cn2)cc1 2808582 FZCWIRYEXURHQW-UHFFFAOYSA-N 447.490 3.876 0 50 IHAA CCC1(CC)C[C@H]1C(=O)N1CCOc2ccc(CN3CCC(C(=O)OC)CC3)cc2C1 14879341 JKFDYFJYJKQLEK-NRFANRHFSA-N 428.573 3.619 0 50 IHAA Cc1c(C(=O)N2CCCN(C=O)CC2)sc2ncnc(NCCC3=CCCCC3)c12 12132019 YVWRNGOQHMMTEX-UHFFFAOYSA-N 427.574 3.606 0 50 IHAA COc1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc(OC)c1 12836452 DTCBPVUTUSTIRQ-UHFFFAOYSA-N 434.540 3.919 0 50 IHAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1ccccn1)CC3 14976424 ZIZWMCKQMHPMJI-GOSISDBHSA-N 428.561 3.840 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1/C=C\c1ccccc1 19912868 MIRIQQBJBUKFJZ-PKQRJNJBSA-N 448.519 3.603 0 50 IHAA CCN1c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2C(=O)N2CCCCC[C@@H]21 169765966 UTUTVMSCZFWSRK-XMMPIXPASA-N 438.616 3.959 0 50 IHAA COc1ccc([C@@H](C)NC(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)cc1 1857689157 HIWDMQPUMVZJGJ-CQSZACIVSA-N 430.526 3.790 0 50 IHAA O=C(c1ccc(-c2cccc(F)c2)cc1)N1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1 12244796 MWVPPEGVKUBRDF-UHFFFAOYSA-N 447.514 3.798 0 50 IHAA CCOC(=O)c1sc([C@H](C)NC(=O)N2C[C@@H](C)N(Cc3ccccc3)C[C@H]2C)nc1C 499776197 WOCJTUSZSAIMHM-NUJGCVRESA-N 444.601 3.994 0 50 IHAA COc1cccc(F)c1N1CCN(C(=O)c2n[nH]c3cc(OC(F)(F)F)ccc23)CC1 1875262149 TVLSZCZIMKKUTD-UHFFFAOYSA-N 438.381 3.572 0 50 IHAA COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC(=O)Nc2ccccc21 1875257397 ISFOLNORTIJLNH-QVKFZJNVSA-N 439.512 3.503 0 50 IHAA C[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1 1875263943 BXXGBPTXRISNOS-SCLBCKFNSA-N 437.441 3.790 0 50 IHAA C=CC(=O)N1CCC(C(=O)N[C@@H]2c3ccccc3N(C(=O)OC(C)(C)C)C2(C)C)CC1 1875372002 TVGAOYRJFHAVTG-HXUWFJFHSA-N 427.545 3.802 0 50 IHAA Cn1cc(C[N@]2C[C@H]2COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cn1 1875385146 NIRGQLVOWACELD-YUDQIZAISA-N 426.520 3.767 0 50 IHAA Cn1nc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)c2ccccc21 1311313531 FLPKKCQJATUQEI-NRFANRHFSA-N 427.508 3.623 0 50 IHAA CCOc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1 1806336 QTFJTJFBEOYLEW-WJDWOHSUSA-N 428.311 3.527 0 50 IHAA COC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 2852562 OOUKUYXMCYECCK-UHFFFAOYSA-N 438.505 3.692 0 50 IHAA COC(=O)c1sc2cc(NC(=S)NCCCN3CCCC3=O)ccc2c1Cl 2855883 YWZTXOCAMAUWMZ-UHFFFAOYSA-N 425.963 3.640 0 50 IHAA CC(C)Oc1ccc(Cc2nnc(SCC(N)=O)n2Cc2ccccc2)cc1Cl 2883065 XXQPXQKRPAFAMR-UHFFFAOYSA-N 430.961 3.935 0 50 IHAA CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nnc(C)s1 9016128 RHOJAIZTIREOJL-UHFFFAOYSA-N 428.499 3.990 0 50 IHAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCCc1ccncc1)CC3 11787076 MXPJZFFGCFQSSY-HXUWFJFHSA-N 442.588 3.883 0 50 IHAA C[C@@H](NC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1)c1cccs1 11816190 QNBXEFFPHMQXRE-CYBMUJFWSA-N 442.990 3.695 0 50 IHAA Cc1cc(C(=O)N2CCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)n(C)n1 12439886 RDCSSVYVNSRTAD-UHFFFAOYSA-N 442.523 3.763 0 50 IHAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3cnc(SC)nc3)C2)cc(OC)c1 12715511 XOVGVMZRBWCTLA-MRXNPFEDSA-N 430.574 3.847 0 50 IHAA Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCn3cnc4ccccc43)C2)CC1 15062622 IOBYFHFHVGHMEO-QFIPXVFZSA-N 431.584 3.548 0 50 IHAA COC(=O)c1ccccc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)n1C 16381658 JAGKTJAUMSDMOE-UHFFFAOYSA-N 440.569 3.800 0 50 IHAA CCc1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 20599651 KUVSASPVOWNYHP-FQEVSTJZSA-N 431.584 3.709 0 50 IHAA c1ccc(Cn2cc(CN3CCN(CC4CC4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1 20600282 WBIXHXGAOKPSRA-UHFFFAOYSA-N 430.552 3.855 0 50 IHAA CCCN1CCC(N2C[C@@H](NCc3cccc4ccccc34)C[C@H]2C(=O)NC(C)C)CC1 23358493 WKQLSYVKKRLUNS-OZXSUGGESA-N 436.644 3.771 0 50 IHAA COc1ccccc1O[C@H](CO)[C@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 238730474 ASSCYVPPKXZCNQ-DNQXCXABSA-N 440.492 3.765 0 50 IHAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 239274968 AZZQOIYZQRYBDE-ILRDRHFLSA-N 425.506 3.977 0 50 IHAA COc1cnc(N2CCO[C@@H](c3ccccc3)C2)nc1N1CCO[C@H](c2ccccc2)C1 252511698 JUIAFSQAENKTHE-XZOQPEGZSA-N 432.524 3.641 0 50 IHAA O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(NC(=O)N2CCCCC2)c(F)c1 1875255935 IGPZERKLAFADQW-GOSISDBHSA-N 438.503 3.658 0 50 IHAA CC(C)(C)OC(=O)c1cc2c(NC[C@H](c3cccc(F)c3)N3CCOCC3)ncnc2[nH]1 1875337315 WVMWDXJCFDXENK-LJQANCHMSA-N 441.507 3.538 0 50 IHAA Cc1noc(C)c1CNS(=O)(=O)c1cnc(-c2ccc(Br)cc2)s1 2325879141 KABLLLRACPEGQS-UHFFFAOYSA-N 428.333 3.656 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)cc1 797258 LWHGPELTPFWRJL-UHFFFAOYSA-N 438.933 3.800 0 50 IHAA O=C(COc1ccc(Br)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 1115049 SEHSOGJDBCUNFS-UHFFFAOYSA-N 427.701 3.969 0 50 IHAA COc1ccccc1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 1118003 UZAHZCMYVKECMR-UHFFFAOYSA-N 430.570 3.643 0 50 IHAA CCCC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 1124897 BJCPBYSFYAUTDL-UHFFFAOYSA-N 439.537 3.838 0 50 IHAA Cc1nn([C@H](C)C(=O)NCCCN2CCCC[C@@H]2C)c(=O)c2c1sc1ccccc12 6799183 RIQISVHBIQROHC-DOTOQJQBSA-N 426.586 3.861 0 50 IHAA CN1CCC[C@@H](C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)C1 12199715 UUMWIRAFOYIUMO-HXUWFJFHSA-N 425.539 3.760 0 50 IHAA CC(=O)N1CCC(N2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)CC1 12372978 ICVCQGBPLWZNFZ-UHFFFAOYSA-N 448.007 3.820 0 50 IHAA CC(=O)c1cccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 12380204 DXDWRZOEJFTKBU-UHFFFAOYSA-N 448.850 3.966 0 50 IHAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN([C@@H]1CCc3ccccc3C1)CC2 14532993 QAVRSDKFGGLHOR-XMMPIXPASA-N 446.595 3.894 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)C[C@H](NCCc3ccc(Cl)cc3Cl)C2=O)cc1 15318913 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O=C(CC[C@H]1CCCN(Cc2ccc3ccccc3n2)C1)N1CCN(c2ccccn2)CC1 12308882 UDTUBQARCGIMDY-JOCHJYFZSA-N 443.595 3.971 0 50 IHAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)c2cn3ccsc3n2)C1 12447402 MQYKBTGKEQYUIV-JOCHJYFZSA-N 427.526 3.650 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)N(CC)CC)cc3c2c1 13465073 UHOQZPWVIXHMAA-UHFFFAOYSA-N 438.571 3.647 0 50 IHAA CN(C[C@H]1Cc2ccccc2O1)C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 14881479 OHGMMTKYISHJSI-YKSBVNFPSA-N 426.944 3.774 0 50 IHAA COc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3C2CCN(CCc3ccccc3)CC2)cc1Cl 14997329 MLDKMGUCXZMVQU-GMAHTHKFSA-N 439.987 3.845 0 50 IHAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1 15671201 SILVEKHYMGSOIW-UHFFFAOYSA-N 433.478 3.757 0 50 IHAA O=C1c2ccccc2C(=O)N1CC(=O)n1cnnc1SCc1cccc2ccccc12 22033795 BAFRDSVFSCPQKH-UHFFFAOYSA-N 428.473 3.660 0 50 IHAA COc1ccc(C2(C(=O)N3CCc4nnc(Cc5ccccc5)n4CC3)CCCC2)cc1 23231814 PTZIFVMUMOARGQ-UHFFFAOYSA-N 430.552 3.774 0 50 IHAA COc1cccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c1 55107724 YKKPQIQCKYUUCF-NRFANRHFSA-N 439.585 3.785 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc2)cc1 101683678 SHDNQLRHMXRFRM-SPEDKVCISA-N 428.554 3.585 0 50 IHAA Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)[C@H]3CCCCCN3C4=O)CC2)cc1 169766521 TUSXJTLUYGZEJX-XMMPIXPASA-N 432.568 3.750 0 50 IHAA CC(C)S(=O)(=O)c1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)O2 225398414 XPIPSAGDMVLQOM-GFCCVEGCSA-N 429.947 3.646 0 50 IHAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1nc(C(C)(C)C)cs1)C=C2 253394856 AGRAIFUHCVGEEL-UHFFFAOYSA-N 429.542 3.842 0 50 IHAA biogenic O=C([C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)N1CCC(c2nc3ccccc3o2)CC1 299758921 LSFXGBODCYSNAX-QFIPXVFZSA-N 433.464 3.650 0 50 IHAA CCCN1CCC[C@@H](CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)oc2C)C1 670434332 PMKBOQUCJKCFQX-ZDUSSCGKSA-N 435.468 3.662 0 50 IHAA COc1ccc(OCC(=O)Nc2ccccc2NC(=O)COc2ccc(OC)cc2)cc1 671520 QILDFGHCYIQAAE-UHFFFAOYSA-N 436.464 3.739 0 50 IHAA O=C(Nc1cccc(O)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 866125 RTSYHHHTVIJSDH-UHFFFAOYSA-N 439.331 3.582 0 50 IHAA COc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1171543 KLQQKSPZOMDOKP-UHFFFAOYSA-N 444.940 3.860 0 50 IHAA CCCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1 2699676 RFJQUXVEMDLAAQ-JTMDUIFQSA-N 431.517 3.971 0 50 IHAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)Cc1ccccc1Cl)CC2 11782453 HHLZEGGHKXMAQX-FQEVSTJZSA-N 425.960 3.655 0 50 IHAA COc1cccc(CCNC(=O)c2sc3ncnc(NC[C@H]4CCCO4)c3c2C)c1 11869309 OMXDYHAYHBCOFK-QGZVFWFLSA-N 426.542 3.572 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)NCc3ncccc3C)CCC(=O)N2)c2ccccc12 12247606 IJAXNASBMIIWJX-AREMUKBSSA-N 431.536 3.840 0 50 IHAA CC(=O)Nc1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1 12292514 ZOLOYFZKAOCEKE-UHFFFAOYSA-N 436.512 3.987 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 12468095 CDYNYQKRVDTUKK-ROUUACIJSA-N 432.450 3.824 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccccc1Cl 13388819 FWONLKRRGYFTSN-UHFFFAOYSA-N 433.382 3.668 0 50 IHAA O=C(NCCc1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2)c1ccoc1 14990397 SWJQUTSWIUWJQW-UHFFFAOYSA-N 441.535 3.569 0 50 IHAA COc1ccc(-c2noc(CN3CCC[C@@H](C(=O)c4cccs4)C3)n2)c(OC)c1OC 15064099 XYPPFHNFSCECST-CQSZACIVSA-N 443.525 3.919 0 50 IHAA CC(C)CNC(=O)c1cn([C@@H]2CCCN(C(=O)c3ccc(Oc4ccccc4)o3)C2)nn1 15072045 BITLWYYBHSTWOC-QGZVFWFLSA-N 437.500 3.527 0 50 IHAA O=C(CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1)OCc1ccccc1 22229349 QVPDWKWMGQDIBK-PTGBLXJZSA-N 428.488 3.707 0 50 IHAA CCN(CC)C(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)CC1 59759604 BVBHUUPMWGEUJG-UHFFFAOYSA-N 428.577 3.861 0 50 IHAA COc1cc(C(=O)NCCn2cccc2-c2nc(-c3ccccc3)no2)cc(OC)c1OC 169780174 HSWRKMHUXLRMPP-UHFFFAOYSA-N 448.479 3.661 0 50 IHAA COc1cccc(OC[C@@H]2CCCN(C(=O)CN3Cc4cc(C)ccc4O[C@@H](C)C3)C2)c1 216016246 RWZQDGVQZIPSSQ-LEWJYISDSA-N 438.568 3.904 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 239412579 SWRWWTDDKKIXBK-ZRGHVXQMSA-N 429.472 3.655 0 50 IHAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)CN(Cc1ccccc1)C(=O)CO2 263615290 BPYVYKLASPJPOZ-UHFFFAOYSA-N 430.460 3.631 0 50 IHAA CCOC(=O)c1sc([C@H](C)NC(=O)N2C[C@H](C)N(Cc3ccccc3)C[C@H]2C)nc1C 499776194 WOCJTUSZSAIMHM-JZXOWHBKSA-N 444.601 3.994 0 50 IHAA COc1ccccc1N1C[C@H](C(=O)Nc2ccc(N3CCCC3)c3ncccc23)CC1=O 952984624 XJDDBKODMYMARW-QGZVFWFLSA-N 430.508 3.835 0 50 IHAA C[C@]1(c2cccc(CNC(=O)N3Cc4ccccc4-c4ccccc4C3)c2)NC(=O)NC1=O 1338277015 OTJUXWBVONWDSV-AREMUKBSSA-N 440.503 3.634 0 50 IHAA O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 800003 JVDQEZUNXHLRKI-UHFFFAOYSA-N 427.353 3.711 0 50 IHAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 938240 OLIWNRXGLPCXCF-UHFFFAOYSA-N 437.612 3.828 0 50 IHAA aggregator O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 1122741 XVXQZOCGWOXFAR-UHFFFAOYSA-N 434.477 3.665 0 50 IHAA Cc1cnn(CCc2nnc(S)n2-c2cnn(Cc3ccc(Cl)cc3Cl)c2)c1 2808743 MCLYKNQBIYGKJA-UHFFFAOYSA-N 434.356 3.855 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1Cl 2861058 ONJYAKLCWDOGTO-UHFFFAOYSA-N 440.993 3.756 0 50 IHAA Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1 9721052 UEVIKLYDERGHRC-UHFFFAOYSA-N 443.950 3.989 0 50 IHAA COCCN(Cc1nc2ccccc2n1C)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11936287 UGYNNHVLDNMQLM-NRFANRHFSA-N 432.612 3.901 0 50 IHAA CCn1ccnc1CN(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12300614 MQWOHUJPWHTIFC-UHFFFAOYSA-N 433.556 3.614 0 50 IHAA O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC([C@@H](O)c2ccccn2)CC1 12448755 VMIBTSSSLIMMDA-HXUWFJFHSA-N 429.423 3.513 0 50 IHAA COc1ccc(C[C@]2(CCC(=O)NCCc3c[nH]c4ccccc34)CCC(=O)N2)cc1OC 15066864 QYZLHIJUIXYISW-SANMLTNESA-N 449.551 3.516 0 50 IHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 18244616 WZAMISKCAKJUTA-PMACEKPBSA-N 436.895 3.840 0 50 IHAA C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 30727228 IQDIERHFZVCNRZ-YUYPDVIUSA-N 429.645 3.886 0 50 IHAA biogenic,in-vitro O=C(CSC(=S)N1CCOCC1)N1N=C(c2cccs2)C[C@H]1c1ccccc1 39959680 GCWSFTRKSPNNTC-KRWDZBQOSA-N 431.608 3.776 0 50 IHAA COc1cccc2c(=O)c(C)c(C(=O)N[C@@H](C)Cc3ccccc3Br)[nH]c12 170610342 FWQVSKWPBDGDOD-LBPRGKRZSA-N 429.314 3.969 0 50 IHAA O=C(CCS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCCCC[C@@H]1c1ccco1 170637996 CEOTXAKDFKQZIY-GOSISDBHSA-N 433.526 3.749 0 50 IHAA C[C@@H](NC(=O)c1nnn(-c2ccc(F)cc2)c1C1CC1)c1ccc(Br)cn1 225434831 DXDNZEIPBQAFHV-LLVKDONJSA-N 430.281 3.932 0 50 IHAA C[C@H](Oc1ccccc1Cl)C(=O)NC[C@@H](CO)Cc1ccccc1Br 225444505 NGCSJTNRFFGLEI-KBPBESRZSA-N 426.738 3.837 0 50 IHAA Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3 225578076 HYMRRCKKOZNMCN-VBKZILBWSA-N 447.568 3.950 0 50 IHAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 239338874 LIZVVNFAFNWMLU-WCXIOVBPSA-N 438.311 3.672 0 50 IHAA COc1cc(NC(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)c(OC)cc1Cl 263618505 UCUCEIBYSAWOGH-SFHVURJKSA-N 432.839 3.612 0 50 IHAA O=C(c1cccc(-n2cncn2)c1)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1 482348036 YMMVZUHBRMBGMC-NTKDMRAZSA-N 426.480 3.511 0 50 IHAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)N[C@H](C)Cc3ccncc3)cc2)C1 492908723 AQJNGRYBQMFZKM-FGTMMUONSA-N 430.574 3.501 0 50 IHAA O=C1C[C@H]2CCCCN2CCCN(C(=O)CCc2nc3ccccc3s2)CCCCN1 2100532960 ORFVXRYBGWZKQQ-LJQANCHMSA-N 442.629 3.602 0 50 IHAA CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccnc2)nc1C 1130875 DKMRAOISBGKHAY-QGZVFWFLSA-N 447.472 3.879 0 50 IHAA CCCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5O[C@@H]4C)c(=O)n3n2)cc1 2699681 RFJQUXVEMDLAAQ-XWCAUFEOSA-N 431.517 3.971 0 50 IHAA O=C(Cc1ccc(N2CCC(NCCc3ccncc3)CC2)cc1)NCc1ccccc1 11786807 RYKJARMYVRYNSX-UHFFFAOYSA-N 428.580 3.742 0 50 IHAA O=C1CC[C@@H](CCNCc2ccc(F)cc2)N1CC1(N2CCOCC2)CCCCCC1 11871012 NPVUGPYTTVOOFA-QHCPKHFHSA-N 431.596 3.722 0 50 IHAA O=C(CCc1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@@H]2C(=O)N1CCc2ccccc2C1 11967851 CXLLDBZOOAZJPZ-JOCHJYFZSA-N 446.547 3.562 0 50 IHAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2Cl)CC1 12057916 JOXJYWLNLWYNGQ-IBGZPJMESA-N 435.996 3.628 0 50 IHAA C/C=C(\C)CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 14543797 ULDCOIWOQLPOFH-WSVFEZOKSA-N 432.568 3.889 0 50 IHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(Cc1cn(C)c3ccccc13)CC2 14755412 RLHMDMVROFYDCI-UHFFFAOYSA-N 429.524 3.553 0 50 IHAA CC(C)Cc1ccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1 14987000 RIBMITBEQXHAGL-UHFFFAOYSA-N 449.574 3.533 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2cn(C)nc2-c2ccccc2)C[C@@H]1CCO 19840262 GVXIPHFHZWKCAH-DEOSSOPVSA-N 434.584 3.555 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1 137799619 ARZHICNHPZMVIN-YTFSRNRJSA-N 430.460 3.755 0 50 IHAA CC(C)[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O)c1nc2ccccc2n1C 252553195 VHODNOAERZQJJW-GHTZIAJQSA-N 433.512 3.567 0 50 IHAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC1CCN(S(=O)(=O)C2CC2)CC1 1875261397 BKLMEYJBLDNAIX-UHFFFAOYSA-N 449.576 3.897 0 50 IHAA COc1cccc([C@H](O)CNC(=O)[C@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)c1 1875261908 SKIZMRLKUPEIOO-DNQXCXABSA-N 446.503 3.613 0 50 IHAA CC(=O)Nc1ncc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)s1 2325820405 TVSYZBGJTJBFRS-UHFFFAOYSA-N 434.370 3.852 0 50 IHAA O=C(Nc1ccc(I)cc1)[C@H]1CCCN1C(=O)Oc1ccccc1 1196070 DYVYOJKDUTUKMU-MRXNPFEDSA-N 436.249 3.893 0 50 IHAA COc1cccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccccc2)c1 2813052 DJSPKHAVJGFXDL-UHFFFAOYSA-N 438.505 3.732 0 50 IHAA O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CC1 9720594 DOADJNBGZGUIJW-UHFFFAOYSA-N 431.316 3.602 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Cc3cccs3)C2)c(OC)c1 12000899 GGBVJDUAWVGPHQ-KRWDZBQOSA-N 430.570 3.643 0 50 IHAA COC[C@H]1CCCN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3c(C)cccn23)C1 12317820 DSDIRFAGJKYVRG-QFIPXVFZSA-N 434.584 3.816 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cnn(C(C)C)c2)CC1)c1ccccc1 12467384 CKHWLDQCZFFKSZ-QHCPKHFHSA-N 436.560 3.824 0 50 IHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1CCCc1ccccc1 14990811 NWTWUJQZEGPPPI-OFNKIYASSA-N 433.552 3.763 0 50 IHAA O[C@@H](COc1cccc(CNCCOc2ccccc2)c1)CN1CCc2ccccc2C1 15074056 ARPHLMHKFPDYRY-RUZDIDTESA-N 432.564 3.653 0 50 IHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1Cc1ccccc1Cl 32590279 QLEZRUJRNKLBIH-UGKGYDQZSA-N 448.032 3.557 0 50 IHAA C[C@]1(F)[C@H](O)O[C@H](COC(=O)c2ccc(Cl)cc2)[C@H]1OC(=O)c1ccc(Cl)cc1 95644294 VMHGRJLDOZXGNA-XNFNUYLZSA-N 443.254 3.821 0 50 IHAA CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2 100196802 SXEPUCNUHGLCHC-VBKZILBWSA-N 445.412 3.841 0 50 IHAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 104272287 KQSZOQSYWIEUIS-VPBXCIAMSA-N 447.494 3.951 0 50 IHAA Cc1ccc(N2C[C@@H](c3noc(C4CCN(C(=O)c5ccccc5)CC4)n3)CC2=O)cc1 169762100 VFKDTGWLAFJDNY-FQEVSTJZSA-N 430.508 3.918 0 50 IHAA CC(C)C[C@H](C(=O)N[C@H](C)Cc1nc2ccccc2s1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 239667597 BQNWWMSIFUQHFF-YWTNHNAXSA-N 439.581 3.709 0 50 IHAA O=C(NCCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@H]2CCCC[C@H]2N1c1ncccn1 252512196 NZHOKSXVOVXFFI-QRQLOZEOSA-N 434.462 3.872 0 50 IHAA O=C(NC[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42)Nc1ccnc(Oc2ccc(F)cc2F)c1 433730289 RXTASFKMQJAJCQ-QAAVZJOGSA-N 439.462 3.783 0 50 IHAA O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cccc(F)c1 2859118 WLQQVPZYWSAGCR-UHFFFAOYSA-N 426.513 3.918 0 50 IHAA Cc1nc([C@H](C)NC(=O)[C@H]2CC(=O)c3sc(NC(=O)c4ccsc4)nc3C2)cs1 11964122 RJIZVZOZHDIXNY-JOYOIKCWSA-N 446.579 3.844 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2c(C)nc3sccn23)C1 12442122 QOLAEMUDAKRYFA-QFIPXVFZSA-N 429.517 3.872 0 50 IHAA COc1cc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC 13124814 DKFPBRIHJBERSA-NRFANRHFSA-N 425.510 3.981 0 50 IHAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)C1 17096254 OBUSWCIEJFNAOC-CQSZACIVSA-N 428.963 3.561 0 50 IHAA COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)c1 20608143 VRMACXGJIJYJLK-CWTRNNRKSA-N 433.302 3.837 0 50 IHAA COc1cc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc(Cl)c3)C2)cc(OC)c1 32517907 IGGUDEMCSKXWCI-OFNKIYASSA-N 445.991 3.615 0 50 IHAA Cc1cccn2c(CNC[C@H]3CCN(Cc4ccccc4)C3)c(C(=O)N3CCCCC3)nc12 55244978 QQOMIJDJEPOXSH-HSZRJFAPSA-N 445.611 3.881 0 50 IHAA COc1ccc(C(=O)COc2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239135299 KZYGSDRQJMDQRQ-VGXLOUMRSA-N 429.472 3.514 0 50 IHAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@H]1CCO[C@H](c2ccccc2)C1 462253139 GUQFTLJRIWCFNY-VXKWHMMOSA-N 443.507 3.586 0 50 IHAA CNCCc1cc2c(c(OC)c1Cc1nc3ccccc3nc1-c1ccc(N)cc1)OCO2 1857526792 YHEABGHQSQDBQT-UHFFFAOYSA-N 442.519 3.969 0 50 IHAA Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2CCC[C@]3(CNC(=O)O3)C2)cc1 1875264880 GYYSXOYCRXDJMX-QFIPXVFZSA-N 429.904 3.954 0 50 IHAA CCc1cncc(C(=O)N2CC[C@@]3(CCCCN(C(=O)c4n[nH]c5ccccc45)C3)C2)c1 1875322206 LUEGJGVNDIZCBS-RUZDIDTESA-N 431.540 3.679 0 50 IHAA NC(=O)[C@H](NC(=O)c1ccccc1-n1cc([C@@H]2CC3CCC2CC3)nn1)c1ccc(F)cc1 2325851098 PMFUJOCCOOIBSW-KFRGIWLWSA-N 447.514 3.657 0 50 IHAA O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NC1CCCCCC1 5041704 FNTMMDHGNVOLOM-UHFFFAOYSA-N 428.598 3.979 0 50 IHAA COc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)c1 9310972 KTDIMRVTHIPIQN-KRWDZBQOSA-N 443.219 3.959 0 50 IHAA O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 11667899 KITADCQFHSHRKB-FQEVSTJZSA-N 447.457 3.895 0 50 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CCOC(=O)c1cccc(OC[C@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 241213335 KOERXQFXIBCHEW-IRLDBZIGSA-N 441.524 3.601 0 50 IHAA CC(C)c1noc([C@@H](C)NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)n1 670444418 ZJNOGWVITVLZGD-MRVPVSSYSA-N 436.437 3.968 0 50 IHAA CC[C@@H](Cn1c(C(=O)NC(C)C)nnc1N1CCC(c2c[nH]c3ccccc23)CC1)OC 1305802868 JPZQTTDUQBFFKZ-SFHVURJKSA-N 438.576 3.707 0 50 IHAA O=C(C1=Cc2ccccc2O[C@@H]1C(F)(F)F)N1CCCN(C(=O)c2ccc(F)cc2)CC1 1464864700 XITSMEIKHYAZKB-FQEVSTJZSA-N 448.416 3.907 0 50 IHAA O=C1CN(C(=O)c2ccccc2-c2nc(-c3ccccc3)no2)C[C@H](Cc2ccccc2)N1 1772710788 WOBUKSKSMOVQFL-FQEVSTJZSA-N 438.487 3.587 0 50 IHAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 1775964901 KTIFYUULOKILQA-HJNYFJLDSA-N 431.529 3.544 0 50 IHAA C[C@H]1CN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC[S@]1=O 1875259916 JDCJNRYJDAAEIG-JGTBNHKDSA-N 444.354 3.652 0 50 IHAA COc1cccc2c1CC[C@@]2(NC(=O)C(F)(F)c1cccc(Br)c1)C(=O)O 2325823331 NQGJLOMEMOBAPR-SFHVURJKSA-N 440.240 3.592 0 50 IHAA 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0 50 IHAA Cn1ncc2c1ncn1nc(-c3ccc(COc4ccc(Br)cc4)o3)nc21 2800722 VTFQHQGVILSXIN-UHFFFAOYSA-N 425.246 3.613 0 50 IHAA CN(C)S(=O)(=O)c1cc(C(=O)NCCc2c[nH]c3ccccc23)c(Cl)cc1Cl 2836909 WTKYZMIYAZEVSV-UHFFFAOYSA-N 440.352 3.698 0 50 IHAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc[n+]([O-])cc2)O3)s1 12135042 QPRDEHOAKQAPAH-INIZCTEOSA-N 428.897 3.638 0 50 IHAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCN(C5CCCC5)CC4)c3C3CC3)n2)o1 12279857 BWIKJWGVHZEUCH-UHFFFAOYSA-N 446.555 3.809 0 50 IHAA COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cc1 12431938 ADCMQRPHFSMGJJ-UHFFFAOYSA-N 448.523 3.768 0 50 IHAA Cc1cc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2CC(C)C)n(C)n1 14956582 DBPSUKUSWOHMRR-UHFFFAOYSA-N 432.981 3.852 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H](NCCc1cccnc1)CC3 14981237 OWKKHXTXBPIQQG-SFHVURJKSA-N 434.540 3.730 0 50 IHAA Cc1nn(CCCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1Br 17095742 BCYABLOQKCDELZ-UHFFFAOYSA-N 428.396 3.865 0 50 IHAA CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCc1ccc(OC)c(OC)c1 19792124 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C[C@@H](Sc1n[nH]c(=O)n1-c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1 2863233 DRHNEDCOYPDCHW-QGZVFWFLSA-N 430.533 3.947 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 2979914 CKFRAKMQZQLGKP-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA CCCCOC(=O)c1cc(I)c(O)c(I)c1 4742719 AKPGOBAFPMFHET-UHFFFAOYSA-N 446.022 3.558 0 50 IHAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC(C)C)cc1 8681007 BNAKCOFGWNUYBR-NRFANRHFSA-N 439.512 3.916 0 50 IHAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3cnn(Cc4ccccc4)c3)C2)cc1OC 12025808 DCAOTVXELNSXQD-FQEVSTJZSA-N 433.508 3.684 0 50 IHAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3cccnc3SC)C2)c1 12432795 SDXZWWNLRGVPMU-KRWDZBQOSA-N 427.570 3.761 0 50 IHAA COC[C@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14746397 LXCJTLBVFSXFPN-NRFANRHFSA-N 435.568 3.563 0 50 IHAA CC(C)n1cc(C(=O)N[C@H](C)c2ccco2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1 14883023 CFCAXNQUUAWIJA-QGZVFWFLSA-N 433.508 3.712 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)NC1CCCCC1 15913900 OZCYFWKSVUNURE-UHFFFAOYSA-N 441.597 3.568 0 50 IHAA CCc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 20599650 KUVSASPVOWNYHP-HXUWFJFHSA-N 431.584 3.709 0 50 IHAA Cc1c(NCC(=O)N2CCSc3ccccc32)cccc1C(=O)N1CCSCC1 170605781 YFMUPZUNDMCUJU-UHFFFAOYSA-N 427.595 3.735 0 50 IHAA CN(CCCOc1cccc(S(C)(=O)=O)c1)C[C@@H]1CO[C@@H](c2ccc(Cl)cc2)O1 222028510 AHIFEZGNBDOXHT-TZIWHRDSSA-N 439.961 3.558 0 50 IHAA Cc1sc2ncn(C[C@H]3CCCO3)c(=O)c2c1C(=O)NCCc1c(F)cccc1Cl 227156020 FDUIGRQJZOBTMI-CYBMUJFWSA-N 449.935 3.710 0 50 IHAA Cc1ccc2c(c1)CC[C@@H](C(=O)N1CCC[C@@H](c3n[nH]cc3NC(=O)C3CCCC3)C1)O2 476653249 CRKLNECNHDNXAB-KNQAVFIVSA-N 436.556 3.947 0 50 IHAA CCCOc1cc(S(=O)(=O)Oc2ccc(NC(C)=O)cc2)ccc1Br 1775974590 WQKZDHGHVDYBQJ-UHFFFAOYSA-N 428.304 3.964 0 50 IHAA O=C(O)c1ccccc1CN1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857704271 LIDZYJZEBFWJPY-QFIPXVFZSA-N 436.552 3.983 0 50 IHAA O=C(N=S1(=O)CCC2(CC1)C[C@H](Nc1ncnc3sccc13)CCO2)C1CCCC1 2332238442 YAMTUXAALLUYLM-CCMXZFFHSA-N 448.614 4.000 0 50 IHAA COc1ccc(Cc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 1120952 YSEQVVPFMASJDI-UHFFFAOYSA-N 425.539 3.755 0 50 IHAA Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2ccccc2o1 1122749 NNWKQLTXMSTIAV-UHFFFAOYSA-N 433.537 3.669 0 50 IHAA O=C(CNC(=O)C1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 1153255 POKVWKRHVSNHLD-UHFFFAOYSA-N 449.960 3.776 0 50 IHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(I)c2)NC(=S)N1 1202829 QGGWJYWJFUVXSN-MRXNPFEDSA-N 449.317 3.723 0 50 IHAA Cn1cnnc1SCC(=O)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 1444511 CAQSMSPGFRTBJB-UHFFFAOYSA-N 435.431 3.817 0 50 IHAA CCCCc1ccc(NC(=O)Cn2cnc3sc(C(=O)OCC)c(C)c3c2=O)cc1 1911916 IOMIHRRMHJTJHX-UHFFFAOYSA-N 427.526 3.924 0 50 IHAA CC(C)[C@H](NC(=O)c1ccccc1NC(=O)C(Cl)(Cl)Cl)C(=O)NC(C)(C)C 2812916 OQANTGFENHBJFP-ZDUSSCGKSA-N 436.767 3.664 0 50 IHAA CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 2905325 MIABFBGYKBIRFF-NSHDSACASA-N 426.753 3.530 0 50 IHAA COc1ccc(I)cc1S(=O)(=O)Oc1cccc2cccnc12 2978401 XRIURSODFNKUDE-UHFFFAOYSA-N 441.246 3.616 0 50 IHAA Cc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(Sc4nncn4C)o3)N3CCC[C@@]23C1=O 12058610 CCQRMUBZCQZSGY-JXQFQVJHSA-N 449.580 3.806 0 50 IHAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(CC[C@@H](C)c2ccc(C)o2)CCO3)CC1 12128774 BXZQGPXUBKHBQI-LJQANCHMSA-N 425.573 3.640 0 50 IHAA Cc1cccc(C)c1OCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)COc1c(C)cccc1C 12289650 GAXHQXXEYNUXTJ-FGZHOGPDSA-N 438.568 3.922 0 50 IHAA Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(CCN3CCCC3=O)CC2)no1 12441160 XRPAHINFOUSMSP-UHFFFAOYSA-N 425.529 3.735 0 50 IHAA O[C@H](COc1cccc(CNCCOc2ccccc2)c1)CN1CCc2ccccc2C1 15074057 ARPHLMHKFPDYRY-VWLOTQADSA-N 432.564 3.653 0 50 IHAA S=C(NNC(=S)Nc1ccc(Cl)cc1)NNC(=S)Nc1ccc(Cl)cc1 15637084 GWCQBRAXTJESRH-UHFFFAOYSA-N 445.426 3.561 0 50 IHAA CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccco1 16225299 YGWRZDZRJJRFQM-OAQYLSRUSA-N 433.508 3.789 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2C)CN1Cc1cccc2ccccc12 19836376 UWJNFRSZRDDFPL-ZCYQVOJMSA-N 431.580 3.944 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@@H](NCc1cc(F)cc(F)c1)CC3 20256347 CXTQSVBMTSCSLQ-SFHVURJKSA-N 438.503 3.827 0 50 IHAA CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CN2CCN(c3ccccc3)CC2)cc1 20869103 JLTOALWBELDSHP-HHHXNRCGSA-N 445.607 3.881 0 50 IHAA COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)c1 239184769 QXSLRTUWBUCMBW-HAGYDGCBSA-N 444.487 3.514 0 50 IHAA CC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 245254632 BMQUXFUCWHHGEN-ANULTFPQSA-N 449.938 3.962 0 50 IHAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCCN21 252518059 YPCHADOSNDGCAG-RNLGNXJRSA-N 437.499 3.579 0 50 IHAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)C(=O)Nc2ccc(Cl)c(-n3nnnc3C3CC3)c2)C1 467387432 GRLMZPMGZKDDMQ-OYHNWAKOSA-N 442.951 3.559 0 50 IHAA O=C(O)c1[nH]c2ccccc2c1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1776003454 QMUJEWPFZFPELX-UHFFFAOYSA-N 431.414 3.776 0 50 IHAA O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 1875255674 NZVHGZKQUNOGJN-GCJKJVERSA-N 448.485 3.840 0 50 IHAA O=C(N=c1nc(-c2cccc(C(F)(F)F)c2)[nH]s1)c1cncc(OCC(F)F)c1 1875316178 YXFUYZHVXFYTGE-UHFFFAOYSA-N 430.358 3.937 0 50 IHAA O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnnn2-c2ccccc2)C1=O 632075 FYUUWXOXAAEYEL-KRWDZBQOSA-N 427.917 3.629 0 50 IHAA COc1ccc(NC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 1050998 YCIUOYMMIBSCFH-UHFFFAOYSA-N 442.589 3.592 0 50 IHAA COc1ccccc1CNC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 1150250 AUEDCWDGZGIMQP-UHFFFAOYSA-N 438.549 3.900 0 50 IHAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)c1=O 11997209 XUVXKTXHJWMWDV-REWPJTCUSA-N 447.579 3.563 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cc(C)oc2C)CC1)c1ccccc1 12090435 JWJGUHAVRFDKJH-JOCHJYFZSA-N 436.512 3.896 0 50 IHAA O=C(N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1)C1(c2ccccc2)CC1 169778038 XIAVYFWFZBNSNS-IBGZPJMESA-N 426.480 3.500 0 50 IHAA Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 253402986 GVIAIERXTZLYCE-FQEVSTJZSA-N 436.899 3.874 0 50 IHAA CC[C@H]1CN(CC(=O)N2CCC([C@H](O)c3ccccc3)CC2)Cc2cc(OC)ccc2O1 299766156 BUPJFLBGAHWHQM-BKMJKUGQSA-N 438.568 3.640 0 50 IHAA O=C(Nc1nc2cccnc2[nH]1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 426623750 QWYNKZGWKBWSSM-UHFFFAOYSA-N 427.873 3.664 0 50 IHAA O=C1CN(C(=O)c2ccc(NC(=O)[C@@H]3[C@H]4[C@H]5C[C@@H]6[C@H]7[C@@H](C[C@H]64)[C@@H]3[C@@H]75)cc2)c2ccccc2N1 483325717 OOHVOPDPTHUPDE-ZTOZXREQSA-N 439.515 3.618 0 50 IHAA O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc2nc(C(F)(F)F)cn2c1 769906868 CXSXPYDFOBGKML-UHFFFAOYSA-N 439.397 3.930 0 50 IHAA Cc1nc(CC(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)cs1 1857703213 MXHBIVNXLLFXQQ-OAQYLSRUSA-N 441.597 3.619 0 50 IHAA COC(=O)[C@H]1CN(S(=O)(=O)c2cc(C)c(Br)c(C)c2)Cc2ccccc21 2325818896 DCINMGMAGQARPS-KRWDZBQOSA-N 438.343 3.527 0 50 IHAA C[S@@](=O)(=NC(=O)c1cc(F)cc(F)c1)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 2332238458 ADPYPRLLUHAERW-ICYRDHFCSA-N 446.519 3.998 0 50 IHAA COC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(C)c1-c1ccccc1 937588 PXGVETCIFZARKR-UHFFFAOYSA-N 434.473 3.745 0 50 IHAA COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(OC)c1OC 1157053 LVAMNLMXYAQHCH-YBEGLDIGSA-N 446.456 3.527 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Cl)cc(OC)c1OC 1171606 NLZMXJLHWJTMSU-GOSISDBHSA-N 432.929 3.850 0 50 IHAA CCOc1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc(OCC)c1OCC 9288308 BCRMWZKTFMALNP-UHFFFAOYSA-N 447.484 3.939 0 50 IHAA COC(=O)c1cc(CNC(=O)c2ccccc2F)cc(NC(=O)c2ccccc2OC)c1 11973913 AETRQHJPTCHHOI-UHFFFAOYSA-N 436.439 3.803 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H](C)Oc2ccccc2)CC1 12314458 IKUXBPCBBNNFIO-LJQANCHMSA-N 425.525 3.877 0 50 IHAA CCN(CC)CCN(CC)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12319048 NQKLCAIDDNHTCQ-UHFFFAOYSA-N 438.616 3.929 0 50 IHAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)C[C@H]1NC(=O)c2ccccc21 14975724 AHUVPTDHCJLDMC-HSZRJFAPSA-N 439.987 3.928 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)CCc2ccco2)C1)N1CCN(Cc2ccccc2)CC1 19537799 RTRVBCSASROHCL-HSZRJFAPSA-N 437.584 3.575 0 50 IHAA O=C1C[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Br)c1 19757135 CMJWEJCUEKBDFQ-GOSISDBHSA-N 448.748 3.557 0 50 IHAA COc1ccc(C(=O)N2CCN(Cc3nc(-c4cccc(F)c4F)oc3C)CC2)cc1 19953717 TWYKULBWUAARSW-UHFFFAOYSA-N 427.451 3.895 0 50 IHAA CCOC(=O)N1CCN(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 20109861 OZJWNKADMFMNNX-OJNXCIKNSA-N 442.600 3.668 0 50 IHAA COc1cccc(CN2CCN([C@@H]3CCC(=O)N(Cc4ccc(F)c(F)c4)CC3)CC2)c1 20454117 FPETURCWGLEBAZ-OAQYLSRUSA-N 443.538 3.672 0 50 IHAA CC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25691591 GLTFEOBFYYHUIV-YADHBBJMSA-N 438.524 3.672 0 50 IHAA COC(=O)CCNC(=O)CCc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3 170625504 BHPIDOULGQIMAL-UHFFFAOYSA-N 441.524 3.741 0 50 IHAA biogenic Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3C[C@H](C)O[C@@]4(CCOC4)C3)cc12 225442400 BIZQSWZVWNCHPZ-FPTDNZKUSA-N 429.517 3.614 0 50 IHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccncc2Cl)CC1 225502296 YCERKDDRHGVCME-HSZRJFAPSA-N 448.954 3.551 0 50 IHAA Cc1cc2c(cc1C)[C@H](C(=O)N1CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC1)CO2 473929155 BZENWNUGYAMHDK-OXQOHEQNSA-N 448.519 3.620 0 50 IHAA O=C(N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21)c1cncc(C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)c1 486664782 MPIXSMZZIFUQEL-HPRPSTAPSA-N 449.554 3.998 0 50 IHAA COCCCn1c(C)cc(O)c([C@H](CC(=O)OC)c2ccc(-c3ccccc3)o2)c1=O 824396632 YTNIQCRBTVIUPO-GOSISDBHSA-N 425.481 3.854 0 50 IHAA biogenic CC1(C)[C@H](c2ccccc2)CCN1C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccn1 1476532284 RTLGVCVQKXHACY-IBGZPJMESA-N 428.558 3.666 0 50 IHAA C[C@@H]1CCCN(CCCOc2cccc(-c3nccn3C3CCS(=O)(=O)CC3)c2)C1 1857730387 OMSSLTKIMOXWAZ-LJQANCHMSA-N 431.602 3.801 0 50 IHAA COc1ccc(C)cc1-n1cnc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)c1 1875263198 UUSLSCGSBJWFQI-UHFFFAOYSA-N 432.455 3.791 0 50 IHAA COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c(OC)c1 652300 CITYLGQXKKEMEX-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 4068300 VOYOVBPKEBHSSK-UHFFFAOYSA-N 438.797 3.678 0 50 IHAA O=C([C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1 4199663 XBHJAHLNBMXZEM-DEOSSOPVSA-N 440.609 3.710 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc(Cl)c2)cc1 6064613 LTYYYZDURMWPGK-UHFFFAOYSA-N 431.901 3.578 0 50 IHAA COc1cc(CN(C)Cc2cccnc2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 11667830 VDNMKOPFWGPFJC-QHCPKHFHSA-N 427.589 3.726 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2scc3c2OCCO3)C1 11702388 PRQMNMMOILQFGM-QHCPKHFHSA-N 429.538 3.856 0 50 IHAA CN1CCC(N2CCC(Oc3cccc(C(=O)NCc4ccccc4F)c3)CC2)CC1 12075830 OIZQWMKTUXLUKX-UHFFFAOYSA-N 425.548 3.693 0 50 IHAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(C[C@H]1CC=CCC1)CC2 14880722 YHFIQEDVKMJJBA-SFHVURJKSA-N 440.515 3.567 0 50 IHAA Cc1c(C(=O)N2CCCN(C=O)CC2)sc2ncnc(N[C@H](C)c3cccs3)c12 14998739 VVLFQZMXVFXSOE-CQSZACIVSA-N 429.571 3.539 0 50 IHAA COc1ccc(CCN(C)[C@H]2CCCN(Cc3c(C)nc4sccn34)C2)cc1OC 22926608 MMOFLNSPFIHGHM-IBGZPJMESA-N 428.602 3.860 0 50 IHAA Cc1cnc(C)c(N2CCN(Cc3nc(-c4cc5c(cc4Cl)OCO5)oc3C)CC2)n1 55182553 KAJKDYWWLUTQGG-UHFFFAOYSA-N 441.919 3.761 0 50 IHAA COc1ccc(C(=O)N2CCN(Cc3nc(-c4cc(F)cc(F)c4)oc3C)CC2)cc1 55212043 FLQQPKPZGNTJOI-UHFFFAOYSA-N 427.451 3.895 0 50 IHAA O=C(c1coc(CN2CCN(c3ccccc3F)CC2)n1)N1CCC[C@H]1c1nccs1 55575285 PIWSCXOWOLRHRG-IBGZPJMESA-N 441.532 3.570 0 50 IHAA CC(C)(C)C(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 59741004 WRFZHIAKGWBWOQ-MRXNPFEDSA-N 425.495 3.639 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 101228796 LLAXYEMFDRGWOT-HTUUBCJYSA-N 431.488 3.879 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N(c4ccccc4C)O[C@H]3C2=O)cc1 229968996 KRTFUMFAYMRUBY-BHDDXSALSA-N 446.459 3.816 0 50 IHAA CC[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@]2(O)CCCC[C@H]2C1 238901731 MICDTNYKBXNWCV-VAQYAFAPSA-N 439.552 3.983 0 50 IHAA biogenic C[C@H]1CN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2F)c2cccnc2O1 1875329392 TUPBSCFPJHLEEQ-XBKQCJCOSA-N 441.478 3.947 0 50 IHAA CN(c1ccccc1C(=O)Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1)S(C)(=O)=O 2325748260 BEQVXEHDGLJIFS-UHFFFAOYSA-N 447.520 3.787 0 50 IHAA CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc2ccccc12 2855192 REPJFEQJGKBKMC-OAQYLSRUSA-N 436.533 3.873 0 50 IHAA COc1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2cccc(Cl)c2)C3)nn1 11788001 QGLXGKZUQSMHOJ-QGZVFWFLSA-N 427.863 3.607 0 50 IHAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N(Cc1ccncc1)C[C@H]1CCCO1 12447940 BWJKPKWZSPHDQZ-HXUWFJFHSA-N 445.523 3.677 0 50 IHAA COc1cccc(OC)c1C(=O)NCc1nnc(SCc2ccncc2)n1CC(C)C 12454420 XKJCVKYILFAYAL-UHFFFAOYSA-N 441.557 3.569 0 50 IHAA COc1ccc(CN2C[C@@H]3C[C@@H](c4cnn(-c5ccccc5)c4)N4CCC[C@@]34C2=O)cc1 12467205 XCQDZSGGNPWLEA-CVJWPJSTSA-N 428.536 3.819 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN(C[C@H]3CCOC(C)(C)C3)CC2)c(Cl)c1 14955296 RBDRSSKWIYFRBC-KRWDZBQOSA-N 438.996 3.765 0 50 IHAA COc1cc(CN(C)CCC2CCOCC2)ccc1OC[C@H](O)CN(C)C1CCCCC1 15063290 YEMBQXWSPHPQAL-XMMPIXPASA-N 448.648 3.948 0 50 IHAA COc1ccc(CNC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)c(OC)c1 169759662 OCQCMSMBWWNEKY-NRFANRHFSA-N 427.888 3.755 0 50 IHAA Cc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C 239274791 ARPHJUDYPUBJMP-VRBHOOSESA-N 441.527 3.873 0 50 IHAA COC(=O)[C@]12[C@H]3[C@@H]4CCC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@H](CC[C@@H]6[C@]1(O)[C@]54COc1ccccc1)[C@H]32 257358176 SADGSCBNNOBNKL-HTTCQXFESA-N 432.560 3.780 0 50 IHAA O=C(CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)N[C@H]1CCCc2c1[nH]c1ccccc21 409415199 WPFNGTUYTLJJSF-LEWJYISDSA-N 430.508 3.562 0 50 IHAA COc1ccc(-c2ncc(C(=O)N3CCN(C(=O)c4c(F)cccc4F)CC3)s2)cc1 463481580 FCOQWUBAVFCNII-UHFFFAOYSA-N 443.475 3.695 0 50 IHAA Cc1cc(C)cc(OCCN(C)C(=O)CNc2ccc(CCC(=O)N3CCCC3)cc2)c1 476380190 PSEIPILSIJOGQJ-UHFFFAOYSA-N 437.584 3.808 0 50 IHAA C[C@H]1c2c(F)cccc2CCN1C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 737700923 SJXLMOBPSSCFQM-QMTYFTJSSA-N 445.494 3.892 0 50 IHAA O=C(N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1cc(Br)cs1)c1cscn1 2325874429 MMTDAUOXVJANLD-CZUORRHYSA-N 448.367 3.793 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 637427 HSIDBBWQXCRULK-UHFFFAOYSA-N 445.324 3.575 0 50 IHAA CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccc(Br)cc1 687152 JXRGGZNLTCPQGA-QGZVFWFLSA-N 431.286 3.786 0 50 IHAA CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Br 972715 ZALACTCHGZKVHN-UHFFFAOYSA-N 436.258 3.673 0 50 IHAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)cc1 1205951 UWRHOZJWLCVYPR-CJLVFECKSA-N 430.460 3.891 0 50 IHAA biogenic CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1 2763325 ICDXZSWVVOXLRX-UHFFFAOYSA-N 446.941 3.850 0 50 IHAA O=C(CN1CCOc2ccccc2C1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11666788 YNFLOQPXWZNQJM-HHHXNRCGSA-N 438.531 3.932 0 50 IHAA COc1ccc(NC(=O)CC[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(C)c1 11817625 OOZCNYRLQIFUKE-QGZVFWFLSA-N 434.533 3.962 0 50 IHAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)Cc1cccc(C(F)(F)F)c1)CC2 11913156 KGQUANFVRBGRGO-HXUWFJFHSA-N 445.485 3.631 0 50 IHAA CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)[C@@H](C)c2nccs2)c1=O 11983051 PHWNZSGJPJIIQK-INIZCTEOSA-N 444.601 3.857 0 50 IHAA COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1 12443833 BLAPSKKTRPSITL-UHFFFAOYSA-N 432.524 3.688 0 50 IHAA COc1cc2c(cc1OC)CN([C@H]1CCCN(C(=O)CCC(=O)c3ccccc3)C1)CC2 12717309 XBLNFCDRJMRJOR-QFIPXVFZSA-N 436.552 3.716 0 50 IHAA O=C(Nc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)c1ccccc1 19638235 ORGFGDIQJJXIEF-UHFFFAOYSA-N 443.503 3.626 0 50 IHAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccn(C)n3)nc21 20603756 KFRUTRKIDZMJGN-UHFFFAOYSA-N 433.415 3.871 0 50 IHAA Cc1ccc(C(=O)c2c(NS(=O)(=O)c3cnc(Cl)c(C)c3)nc3n2CCC3)cc1 170595634 HVHMRZRJDWQHHL-UHFFFAOYSA-N 430.917 3.526 0 50 IHAA COCCCCN(C(=O)[C@H](C)OC[C@@H]1CCCCO1)c1ccc(Br)cn1 253430876 XWSVILGBEVRMLN-RDJZCZTQSA-N 429.355 3.578 0 50 IHAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499348 FKBKGSILHZSWAK-KNPSMPPGSA-N 426.490 3.993 0 50 IHAA biogenic Cc1ccc(-c2nn3ccn(Cc4noc(-c5ccc(C)c(C)c5)n4)c(=O)c3c2CO)cc1 263617326 NETBBXKVNGMAOJ-UHFFFAOYSA-N 441.491 3.679 0 50 IHAA O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)N1CCC(O)(Cc2ccc(F)cc2)CC1 483269590 MMOJFOGZMKQDSR-FGZHOGPDSA-N 430.495 3.964 0 50 IHAA COC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](C)C(=O)N1CCc2ccccc21 1875264266 FBXRSCKYUMETOM-KRWDZBQOSA-N 428.488 3.848 0 50 IHAA COC(=O)c1ccccc1-c1ccccc1C(=O)N[C@H](C)C(=O)N1CCc2ccccc21 1875264267 FBXRSCKYUMETOM-QGZVFWFLSA-N 428.488 3.848 0 50 IHAA COC[C@@]1(C2CC2)CCCN1C(=O)C1CCC(C(=O)N2CCC[C@@]2(COC)C2CC2)CC1 2325746116 JEXQRGKYLWNNBI-VUQMRDPMSA-N 446.632 3.628 0 50 IHAA COc1cccc2c1CC[C@]2(NC(=O)C(F)(F)c1cccc(Br)c1)C(=O)O 2325823330 NQGJLOMEMOBAPR-GOSISDBHSA-N 440.240 3.592 0 50 IHAA COc1cc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccco3)OC2=O)cc(OC)c1OC 655837 YGDQGNZOVYIWBT-LFIBNONCSA-N 449.415 3.869 0 50 IHAA COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1 715767 NEVIIVZKSNITKA-NBVRZTHBSA-N 429.314 3.851 0 50 IHAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 1050427 VTXQDCXYPRVSQC-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA O=S(=O)(NCCSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1 2329282 KAVWGELJHCDZRB-UHFFFAOYSA-N 426.523 3.598 0 50 IHAA CCN(CC)CCCNC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2915589 QDJZBUAEVIYMDK-UHFFFAOYSA-N 425.480 3.938 0 50 IHAA Cc1ccc(CCNC(=O)c2cc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1 8611815 XHJUGOCXLKUXND-UHFFFAOYSA-N 439.581 3.634 0 50 IHAA COCCn1c(CN(C)Cc2cccs2)cnc1S(=O)(=O)C1CCCCCC1 12433596 YFEUJXKRJNMTSQ-UHFFFAOYSA-N 425.620 3.720 0 50 IHAA Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N3CCCCC3)c(C)cc2C)cc1 13426586 LTRAKMVHMGUBFI-UHFFFAOYSA-N 436.599 3.612 0 50 IHAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(C[C@@H](C)c2ccccc2)CC3)c(C)c1 14882103 IDVGXIWVSYIIIZ-OAQYLSRUSA-N 431.584 3.529 0 50 IHAA CC(C)n1cc(C(=O)N[C@@H](C)c2ccco2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1 14883022 CFCAXNQUUAWIJA-KRWDZBQOSA-N 433.508 3.712 0 50 IHAA CC(=O)N(C)[C@@H](C(=O)NC[C@H](c1ccccc1)C(C)(C)CO)c1c(F)cccc1Cl 170595822 NEDRJUTVJWFCSY-DYESRHJHSA-N 434.939 3.917 0 50 IHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccccc1 253412489 RDWFCTPDCNFCGV-BBVWWWHTSA-N 446.595 3.976 0 50 IHAA biogenic O=C1CN(S(=O)(=O)CC2CCCC2)CCCOc2cccc(c2)CC[C@@H]2CCCCN12 1857698822 JSSXBKLREOTLRB-QFIPXVFZSA-N 448.629 3.605 0 50 IHAA O=[S@](CCn1cc(Br)cn1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 1875257641 IBFVDERYHBLJHC-AREMUKBSSA-N 449.252 3.663 0 50 IHAA O=C(Nc1cccc(-c2nnc3n2CCC3)c1)c1ccc(S(=O)(=O)C2CCCC2)cc1 1875258003 WAYVGEWRKAVJOY-UHFFFAOYSA-N 436.537 3.860 0 50 IHAA CCOC(=O)c1sc2nc(CN(C)Cc3cnc4ccc(Cl)cn34)nc(N)c2c1C 1875335160 UOYZBWXKBYGRQX-UHFFFAOYSA-N 444.948 3.692 0 50 IHAA O=C(N[C@@H]1CCCC[C@@]12CCCN(C(=O)c1ccnc(O)c1)C2)c1cncc2ccccc12 1875358726 HNACZHJFWSJRMP-GJZUVCINSA-N 444.535 3.930 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2ncc(-c3ccccc3)nn2)sc2c1CCC2 1117045 YUTMYKGGDISPDU-UHFFFAOYSA-N 440.550 3.996 0 50 IHAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSc2ccccn2)cc1 6328238 OQOMACJVOOVHQR-UHFFFAOYSA-N 441.578 3.570 0 50 IHAA CC(C)N(Cc1cnn(C)c1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11938516 ABZKZUPJETXUPH-UHFFFAOYSA-N 447.583 3.909 0 50 IHAA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3ccccc3)CC2)cc1C 11998025 UBQISDYGSWTETD-RUZDIDTESA-N 447.623 3.950 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)N4CCCC[C@@H]4CO)c(C)c23)c1 12210904 UHDYMVULECXRHB-QGZVFWFLSA-N 440.569 3.650 0 50 IHAA Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 12655827 FIOUEZUYVXQUQS-JCMHNJIXSA-N 440.455 3.563 0 50 IHAA O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 13633067 HDOYQBXCHJQPKK-UHFFFAOYSA-N 439.537 3.595 0 50 IHAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)c3cncs3)C2)cc1)Cc1ccon1 14974514 LAOUMSSOMRPTHR-SFHVURJKSA-N 426.542 3.694 0 50 IHAA CCCCC(=O)N[C@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl 19800003 AXEDSBMOGCCINF-CQSZACIVSA-N 442.796 3.993 0 50 IHAA C[C@@H](C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 101268751 JLASOBDJYBSCOP-VDNWNZSNSA-N 428.554 3.938 0 50 IHAA COc1ccc(OCC(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1 169753453 IFLVSBQRCFOHOT-GOSISDBHSA-N 440.931 3.903 0 50 IHAA O=C(c1ccccc1)C1CCN(C(=O)c2nnn(-c3ccccc3)c2-n2cccc2)CC1 206649588 AXEAPDRULYDCNX-UHFFFAOYSA-N 425.492 3.793 0 50 IHAA COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 238881530 APARKEVXSWZVIP-YPAWHYETSA-N 446.434 3.663 0 50 IHAA COc1ccc(CCNC2CCN(c3nc(C)c4ccc(OC)cc4n3)CC2)c(OC)c1 299767626 MKOSQRWKMXFIRM-UHFFFAOYSA-N 436.556 3.765 0 50 IHAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)Cc1cccc3ccccc13)CC2 299786423 LNQRBRJLQKYVTO-XMMPIXPASA-N 427.548 3.765 0 50 IHAA O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1 428395813 FOHYIAYPXSXVKE-OAHLLOKOSA-N 442.976 3.735 0 50 IHAA O=C1c2cccc3cccc(c23)C(=O)N1CCCc1nc([C@H]2COc3ccccc3O2)no1 445480321 JHBUALKGPOBYOB-HXUWFJFHSA-N 441.443 3.964 0 50 IHAA O=C(Cc1ccc(Br)cc1)Nc1ccc(C(=O)N2CCc3nc[nH]c3C2)cc1 2325763471 YXHWGQRZPICCQK-UHFFFAOYSA-N 439.313 3.552 0 50 IHAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)c2cc(-c3ccccc3)on2)CCCN1 2356160991 AZLHDKZNGMLNOY-JOCHJYFZSA-N 446.551 3.805 0 50 IHAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCOc2ccccc2Cl)cc1 2824274 NJGWQUKRIPGLGO-UHFFFAOYSA-N 438.977 3.960 0 50 IHAA COc1ccc(OC)c(CNC(=O)[C@@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)c1 11782922 UBMUTYUJNZVZLF-GOSISDBHSA-N 434.540 3.797 0 50 IHAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3ccc4nsnc4c3)CC2)N1 14888008 UGMAKDIQMQVENU-XMMPIXPASA-N 449.580 3.504 0 50 IHAA CCn1c(CN2CCOCC2)nnc1Sc1c(-c2ccccc2)c2ccccc2[nH]c1=O 16651091 IEUALNIITBWIJR-UHFFFAOYSA-N 447.564 3.790 0 50 IHAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1 72446772 SHEZVALZENTGAD-UHFFFAOYSA-N 448.596 3.861 0 50 IHAA O=C1NCCN(C(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1Cc1nc2ccccc2o1 170599046 JSWBSAVMTHKXGU-NRFANRHFSA-N 427.460 3.803 0 50 IHAA COc1ccc(CN(CCc2ccccn2)c2ccc3nnc(C(F)(F)F)n3n2)cc1 225462342 KJSFAPWVEANPTE-UHFFFAOYSA-N 428.418 3.796 0 50 IHAA CCOCCCn1c(Cn2ccc3ccccc32)nnc1N1CCC(C)(COC)CC1 241371380 MNCFOPFGKVOSEU-UHFFFAOYSA-N 425.577 3.961 0 50 IHAA CC(C)c1ccc(N2C(=O)N[C@H](CCC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1 409415134 UNRDOZKYCUNGRA-JOCHJYFZSA-N 432.524 3.855 0 50 IHAA Cc1cc(-c2cc(S(=O)(=O)N3CCC(OCc4cccnc4)CC3)c(C)s2)n[nH]1 1506405002 WSOYWGDUBXYJBX-UHFFFAOYSA-N 432.571 3.520 0 50 IHAA Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)NC(=O)c3cccc(Cl)c3)c2)cc1 1875327121 RNDOVWCYQAOBCO-UHFFFAOYSA-N 442.924 3.697 0 50 IHAA CC(=O)N[C@@H](CC(=O)N[C@H](Cc1ccccc1)Cc1cccnc1)c1c(F)cccc1F 1875334175 CCTFILWLTQXKAW-OFNKIYASSA-N 437.490 3.897 0 50 IHAA COc1ccc(NC(=O)C2(NC(=O)[C@@H]3CC[C@@H](N)c4ccccc43)CCCC2)cc1OC 2325843882 SHDODGGXLVDYEI-WOJBJXKFSA-N 437.540 3.649 0 50 IHAA COC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1cccs1 633290 MYAULMJJNAXFME-CNSVBDKNSA-N 446.553 3.623 0 50 IHAA COCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 2918779 OCDIZPFFEOLNLC-UHFFFAOYSA-N 449.252 3.615 0 50 IHAA CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCC(C)CC2)CC1 8603292 SBIQNXARFOINKF-UHFFFAOYSA-N 443.613 3.747 0 50 IHAA Cc1ccc(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)NC3=O)CC2)c(C)c1 11880203 NODAEFGTXZBPBD-DEOSSOPVSA-N 425.960 3.990 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2cc(CC(C)C)nn2C)C1 12057602 QKEXWRUQLFCHSJ-XMMPIXPASA-N 429.536 3.786 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C)cc2)CC1)c1ccccc1 12613249 JMHPCTFBLOUZFE-QHCPKHFHSA-N 432.524 3.995 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2cccc3cnccc23)CC1 12715326 LVLRCIMNETXNBP-UHFFFAOYSA-N 449.551 3.663 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13542524 GHCZAUBVMUEKKP-XROMFQGDSA-N 449.632 3.594 0 50 IHAA endogenous,in-man Cc1cccc(C)c1N(CC(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O 15823192 CIQUIMJUQRIYKO-UHFFFAOYSA-N 426.991 3.631 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)sc(C)c1-c1ccc(F)cc1 136728887 URUDGDDQSSVEET-MUIFIZLQSA-N 447.484 3.856 0 50 IHAA CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(C(=O)c2ccco2)CC1 169681415 LLEKRQUQGDDCLN-GOSISDBHSA-N 439.556 3.755 0 50 IHAA CS(=O)(=O)c1ccc(OCCCn2cc(C(F)(F)F)nc2-c2cccnc2)cc1 225653588 UOHSORCSBBYXAU-UHFFFAOYSA-N 425.432 3.837 0 50 IHAA COc1cccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)c1 239203430 SJLOWJZQCCYZGS-MAMHMVEESA-N 429.472 3.514 0 50 IHAA O=C(c1ccc2c(c1)OCCO2)N(CCc1ccc(Cl)cc1)C[C@H](O)C(F)(F)F 253419128 IQKGHDKNQTWXDX-SFHVURJKSA-N 429.822 3.719 0 50 IHAA CCN(CC)CCn1ccc2cc(NC(=O)C(=O)N(C)[C@@H]3C[C@@H]3c3ccccc3)ccc21 1875264822 WGXDEMVSQQYEQY-ISKFKSNPSA-N 432.568 3.936 0 50 IHAA Cc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 629079 MDXLDKCBVRAXLR-OAQYLSRUSA-N 435.505 3.540 0 50 IHAA COc1ccccc1NC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1 9330668 OLHLTRCPPXWSJF-UHFFFAOYSA-N 428.539 3.849 0 50 IHAA O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1I 9554042 KSIRVZZOMFBKET-UHFFFAOYSA-N 440.350 3.864 0 50 IHAA O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9720794 ZCXSSFIKVIAKNL-UHFFFAOYSA-N 445.343 3.850 0 50 IHAA COc1ccc(C(=O)N2CCC[C@H](c3nc(C)ncc3Cc3ccccc3)C2)c(OC)n1 12028801 ZHTVWNWNIBPPFL-IBGZPJMESA-N 432.524 3.808 0 50 IHAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)CCN2CCCCO2)CC1 12706015 WFBTVFRFGDOYQS-UHFFFAOYSA-N 431.621 3.809 0 50 IHAA CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N(CC)Cc2ccccc2)c1=O 14970130 GXEJUZJGERXPFY-UHFFFAOYSA-N 435.524 3.682 0 50 IHAA COc1ccc(CNCCOc2ccccc2)cc1OC[C@@H](O)CN1CCCCCCC1 15070127 LMAFYZGXKPAGMU-QHCPKHFHSA-N 442.600 3.870 0 50 IHAA CN(Cc1ccccc1F)C(=O)CN1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 170601549 NTRJVVMAPKABKO-UHFFFAOYSA-N 440.437 3.666 0 50 IHAA COc1cccc2sc(NC(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)nc12 225579832 ISYXAVFHASVPEE-IYBDPMFKSA-N 448.504 3.835 0 50 IHAA CN1CC[C@@H]2CCN(c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)[C@H]2C1 241588188 PAONISKTPOCKSH-CTNGQTDRSA-N 449.624 3.721 0 50 IHAA CCOC(=O)c1cc(C(F)(F)F)sc1NS(=O)(=O)c1ccc2c(c1)OCCO2 408518636 REBDMSKGEYUMQR-UHFFFAOYSA-N 437.417 3.516 0 50 IHAA Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@H]1CC(C)(C)Oc2cc(F)ccc21 484873910 BNXCMDNCCNVDIV-IBGZPJMESA-N 432.517 3.706 0 50 IHAA C[C@@]1(c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccccc34)cc2)NC(=O)NC1=O 918584853 MHYSURRJZTWAOO-VWLOTQADSA-N 437.459 3.604 0 50 IHAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccc(-n4cccn4)nc3)c12 1857532480 MYZJINIYSRUYDN-UHFFFAOYSA-N 429.509 3.516 0 50 IHAA CC(=O)c1csc(C(=O)NC[C@H]2CCCCN(C(=O)c3cc(C(C)=O)cs3)C2)c1 1875259770 YAEQKOIHRARXMO-OAHLLOKOSA-N 432.567 3.887 0 50 IHAA O=C(O)CCCCCCN1C(=O)C[C@@H](N2CCC(c3cc4ccccc4[nH]3)CC2)C1=O 1875261393 YSQZKACDESCQDL-OAQYLSRUSA-N 425.529 3.510 0 50 IHAA O=C1C[C@@H](Nc2ncnc3sc(I)cc23)CN1c1ccccc1 1875328883 PZFAWXUZKXRPSB-SNVBAGLBSA-N 436.278 3.513 0 50 IHAA O=C(c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCOCC1 870079 BKAGGJSADOSULL-UHFFFAOYSA-N 436.533 3.555 0 50 IHAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCCc1cccnc1)CC3 12217519 MPSOFFFFJDSBLP-HXUWFJFHSA-N 442.588 3.883 0 50 IHAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(NC(C)=O)cc3)C2)c1 12228911 JXLDVVOUOBIKEQ-IBGZPJMESA-N 437.540 3.602 0 50 IHAA O=C(/C=C/c1ccccc1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1ccsc1)C2 12450280 MWCHZMMWECGKQN-FYCOFBDGSA-N 437.546 3.918 0 50 IHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N5CCCCC5)ncnc4c23)CO1 19798841 FPNVFBMQMMHNBH-UHFFFAOYSA-N 439.585 3.918 0 50 IHAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1[C@@H]4[C@@H]5[C@@H]6[C@@H]4[C@]14c1ccccc1CC[C@@]64[C@H]53)C2 248339196 SIOJNJDNFFYJBS-PROYKXDRSA-N 441.575 3.684 0 50 IHAA COc1cccc(-n2c(C)nnc2SCC(=O)N2CC(Cc3ccc(F)c(F)c3)C2)c1 443676761 QNSAXCWICVSELP-UHFFFAOYSA-N 444.507 3.656 0 50 IHAA C[C@H](NC(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)C1(N2CCOCC2)CCCC1 461618054 WTSNHMVSZJSZGG-HNNXBMFYSA-N 437.371 3.942 0 50 IHAA C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1 477066805 NOVVJBHBSKTOIH-AWEZNQCLSA-N 426.460 3.636 0 50 IHAA O=C1CC[C@@H]2CN(C(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)c3cccc1c32 793831796 RVNJGZJZKDUZHN-NEWSRXKRSA-N 441.487 3.685 0 50 IHAA C[C@]12CCCC(=O)N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 1776004165 ODTGYVZLWMXZFT-NRFANRHFSA-N 437.297 3.938 0 50 IHAA O=C(C[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O)N[C@H](c1ccccc1)c1ccc(F)cc1 1875253088 VPGKKYKNLIZKCM-IFMALSPDSA-N 435.430 3.686 0 50 IHAA CO[C@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)c2cnc(C)n2-c2ccccc2)C1 1875254760 HIIXBRLREPNDNE-FPOVZHCZSA-N 428.496 3.568 0 50 IHAA Cc1ccc(C(=O)N[C@@H](CC(=O)N2CCc3ccc(C(N)=O)cc3C2)c2ccccc2)cc1 2325873930 ZFERDKPNEJMVJV-DEOSSOPVSA-N 441.531 3.540 0 50 IHAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 938164 QNJPVBJRDQQXSQ-UHFFFAOYSA-N 431.564 3.700 0 50 IHAA COc1ccc(C)cc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccccc1 2981959 BHAGOJLSFGCRDQ-UHFFFAOYSA-N 432.586 3.996 0 50 IHAA C[C@H](NC(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O)c1nc2ccccc2[nH]1 11788939 JCMDOVRTGZJMCU-HNNXBMFYSA-N 447.539 3.613 0 50 IHAA O=C(/C=C/c1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1ccsc1)C2 12450283 MWCHZMMWECGKQN-MOEXGYKKSA-N 437.546 3.918 0 50 IHAA CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@H](NCc1cnc3ccccc3c1)C2 14742337 QCMIXASDVBUNPT-FQEVSTJZSA-N 443.551 3.964 0 50 IHAA Cc1cccc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc(-c3cccnc3)nc12 17094837 KTKBDHCSMMCZLW-UHFFFAOYSA-N 426.476 3.796 0 50 IHAA Cc1ccc(C(=O)NCCn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1C 169755720 YVKVHCFLTQDFMB-UHFFFAOYSA-N 430.464 3.981 0 50 IHAA C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 242273657 YESPYEMTMVMGDU-PZTGFMGMSA-N 432.536 3.551 0 50 IHAA Cc1nc2c(c(C(F)(F)F)n1)C[C@H](c1nc(-c3cccc(N4CCC4=O)c3)no1)CC2 438928180 HJQFLZPWBZRDSF-CYBMUJFWSA-N 429.402 3.863 0 50 IHAA CC[C@@H](C)[C@H](NC(=O)CCCn1c(O)nc2ccccc2c1=O)c1nc2ccccc2[nH]1 886024146 FUDWHBRHYYDKGZ-VFNWGFHPSA-N 433.512 3.662 0 50 IHAA O=S(=O)(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(F)c(Cl)c1 888093126 ZHORNVZJPWWRKY-UHFFFAOYSA-N 432.226 3.937 0 50 IHAA O=C(NC[C@H]1C[C@@]12CCOC2)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861486 RKGOVMKSVHQJPU-ATIYNZHBSA-N 439.519 3.698 0 50 IHAA O=C(N=[S@@]1(=O)CCCN(C(=O)c2onc3c2CCCC3)CC1)C1CC2(CCCCC2)C1 2332238735 JQDWMPCKMMLFOY-WJOKGBTCSA-N 447.601 3.754 0 50 IHAA CCOc1ccc2nc(CN3CCC[C@@]34CCCN([C@H]3CC[C@H](O)CC3)C4=O)ccc2c1 2356164822 IHNZNVVCCBRDOT-MCEYFSPLSA-N 437.584 3.894 0 50 IHAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1 1093349 ZPOHHNZHTBGPNJ-MDZDMXLPSA-N 433.493 3.857 0 50 IHAA O=C(NCc1ccc2c(c1)OCO2)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 2857151 QDKWQOVHUQNINE-HSZRJFAPSA-N 436.489 3.713 0 50 IHAA aggregator CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(C(=O)Cc2ccccc2Cl)C1 11665362 WXESSQYXDQEMPG-LJQANCHMSA-N 427.976 3.997 0 50 IHAA CCC(=O)NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1 11910761 JUHPQLNVSOKWBV-UHFFFAOYSA-N 427.496 3.500 0 50 IHAA COc1cc(CN2CCC3(CC[C@@H](CNC(=O)c4csc(C)n4)O3)CC2)ccc1F 11911338 YTXPFDPOAWMTEV-KRWDZBQOSA-N 433.549 3.543 0 50 IHAA C[C@@H](CNC(=O)c1cc(-c2ccccc2)n[nH]1)Oc1cccc(CN2CCSCC2)c1 12099116 VURLUPHQSVGIQR-SFHVURJKSA-N 436.581 3.823 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(O)c(OC)c3)C2)c(OC)c1 12193443 ZSIJFRUOOYVOJC-SFHVURJKSA-N 442.556 3.727 0 50 IHAA COCCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2cccs2)n1Cc1ccccc1 12439505 AOGGAXBAXBDJQS-QGZVFWFLSA-N 433.599 3.606 0 50 IHAA CC(=O)n1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(-c2ccc(F)cc2)n1 12446773 KLXUJSHYJJEBIU-JMIUGGIZSA-N 432.480 3.736 0 50 IHAA Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(Cl)c2)C4)cn1 14987448 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COCCC(=O)Nc1cc(C(=O)NCCc2ccco2)cc2nc(-c3ccccc3)n(C)c12 12212752 TYWJDDRYELOCDA-UHFFFAOYSA-N 446.507 3.781 0 50 IHAA O[C@@H]1CN(Cc2sc3ccccc3c2Cl)CC[C@H]1N1CCN(c2ccccn2)CC1 12713715 YWOFLDYFUIFTFI-RTBURBONSA-N 443.016 3.707 0 50 IHAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(Cc1cc3ccccc3[nH]1)CC2 14743507 RXMMCOMYPNHYBV-UHFFFAOYSA-N 446.580 3.719 0 50 IHAA COc1ccc(-c2nc(CN3CCN(Cc4cccc(F)c4)C(=O)C3)c(C)o2)cc1OC 14955055 WQJKYKLITRYIKC-UHFFFAOYSA-N 439.487 3.651 0 50 IHAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN([C@@H](C)CC(F)(F)F)C3)cc1 20541216 IZHQUBBRCFRJRU-HNNXBMFYSA-N 438.494 3.535 0 50 IHAA Cc1cc(C)n(-c2ccc(N3CCN(C(=O)Nc4ccc5ccccc5c4)CC3)nn2)n1 65365303 PAGNYKWGDZCKDP-UHFFFAOYSA-N 427.512 3.786 0 50 IHAA CCOc1cccc(N2C(=O)C[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)c1 100153976 GVHBMBDKVBXHMC-HXUWFJFHSA-N 447.457 3.558 0 50 IHAA COc1cc(C(=O)N[C@H]2CCCN(c3cc(-c4ccccc4)n[nH]3)C2)cc(OC)c1OC 169753311 JALMMHKWBPHBAN-SFHVURJKSA-N 436.512 3.501 0 50 IHAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C(=O)[C@H](O)[C@]3(C)[C@H]1[C@H]2C 257347294 DGRJLOFFNWNGJO-GBKSRUDASA-N 446.628 3.944 0 50 IHAA O=C1[C@H](Nc2ncc(Br)cn2)CCCN1Cc1cccc(C(F)(F)F)c1 302042495 OBXYRIYWDPGTQU-CQSZACIVSA-N 429.240 3.861 0 50 IHAA C[C@]1(c2ccc(-c3noc(-c4cc(Cc5ccccc5)ccc4O)n3)cc2)NC(=O)NC1=O 436998201 OVMYQRYNKUJXLR-RUZDIDTESA-N 440.459 3.755 0 50 IHAA CC[C@H](NC(=O)Nc1ccc(O[C@@H]2CCN(C)C2=O)cc1C)c1ccc2c(c1)OCCO2 439910102 QLOAPSJROVKSMF-GHTZIAJQSA-N 439.512 3.649 0 50 IHAA COc1ccc(-c2nc(CC(=O)N3CCC[C@@H](Cc4nccn4C)C3)cs2)cc1OC 483248855 HAEZSYUHGIOUKT-INIZCTEOSA-N 440.569 3.585 0 50 IHAA O=C(NC[C@@H]1Cc2ccccc2CN1C(=O)c1cccnc1F)c1cncc2ccccc12 1875389586 UGJYJFZBHOFFFZ-FQEVSTJZSA-N 440.478 3.766 0 50 IHAA CCOc1ccc2nc(CN3CCC[C@]34CCCN([C@H]3CC[C@H](O)CC3)C4=O)ccc2c1 2356164823 IHNZNVVCCBRDOT-XLGIIRLISA-N 437.584 3.894 0 50 IHAA O=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1cccc(Cl)c1 8614866 VTLVBTWMYMLOMN-UHFFFAOYSA-N 426.929 3.560 0 50 IHAA CN1C(=O)[C@@H]([C@H](c2cccs2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 248026089 LQPOTKSFVBZUEB-MZADTFQBSA-N 444.512 3.783 0 50 IHAA CCOC(=O)CC1(S(=O)(=O)c2ccc(F)cc2)CCN(Cc2ccc(C)s2)CC1 39420880 XWZDKELYSODQHV-UHFFFAOYSA-N 439.574 3.957 0 50 IHAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1cc3ccccc3[nH]1)C2 20778289 SIKCCFUDYXMPRZ-UHFFFAOYSA-N 442.567 3.904 0 50 IHAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(Cc1cc3ccccc3s1)CC2 299763911 YVDPEFWKRWMMPQ-UHFFFAOYSA-N 426.538 3.695 0 50 IHAA COc1ccccc1-n1cc(CN2CCC[C@@](CO)(Cc3ccc(F)cc3F)C2)cn1 11768804 VKWPJFGBVKWBOT-XMMPIXPASA-N 427.495 3.976 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(C(=O)CCCc3ccc(F)cc3)C2)CC1 11814551 XZLXJHSZMKTGHC-NRFANRHFSA-N 431.596 3.720 0 50 IHAA O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@@H](C(F)(F)F)C1 11996558 RYUCKNKFMZQXEV-UONOGXRCSA-N 438.899 3.542 0 50 IHAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(N4CCCC4=O)c2)O3)n1 12510297 LRESWRPCUCORSH-QFIPXVFZSA-N 442.519 3.621 0 50 IHAA 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3.934 0 50 IHAA C=CC(=O)N1CCC[C@H](C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 2325889307 JSGPOEUXNYRQSL-HNNXBMFYSA-N 438.355 3.595 0 50 IHAA NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCN(CCc2ccc3c(c2)CCO3)C1 597532 HXGBXQDTNZMWGS-VWLOTQADSA-N 426.560 3.958 0 50 IHAA biogenic,in-man CCOc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OCC)c1OCC 669108 IGIDWOILAYBUGE-UHFFFAOYSA-N 439.512 3.933 0 50 IHAA Cc1c(CN(C)C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cnn1C 674061 PJWUAFNNTFUQEE-UHFFFAOYSA-N 434.447 3.791 0 50 IHAA CCOC(=O)COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OCC 871744 LVFIWYFABXEQIE-UHFFFAOYSA-N 428.510 3.871 0 50 IHAA COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1014995 DULFIBLRLNUHID-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 1103664 JFZQIAPIVLSNQV-UHFFFAOYSA-N 426.498 3.565 0 50 IHAA COc1ccc(-c2csc(NC(=S)NC(=O)c3c(OC)cccc3OC)n2)cc1 1113549 PDIMDTMYJBVCSM-UHFFFAOYSA-N 429.523 3.963 0 50 IHAA COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 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431.464 3.991 0 50 IHAA COc1cc(NS(=O)(=O)c2ccc(Br)c(OC)c2)c(OC)cc1Cl 476253445 KHALUOGLLNLHPN-UHFFFAOYSA-N 436.711 3.929 0 50 IHAA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1cc(C(=O)N(C)C)ccc1C 493669226 MPXSRDSROZZXGN-MBSDFSHPSA-N 448.523 3.607 0 50 IHAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 1776003700 ADSRXNREIVEWQC-UHFFFAOYSA-N 426.325 3.900 0 50 IHAA O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 1875255675 NZVHGZKQUNOGJN-PGRDOPGGSA-N 448.485 3.840 0 50 IHAA C[C@H](CNC(=O)c1ccccc1Cn1cc(-c2ccc(N)cc2)nn1)Oc1ccccc1F 1875332401 QLOCRPLUFNZHKC-QGZVFWFLSA-N 445.498 3.912 0 50 IHAA CCCc1cc(=O)n2[nH]c(=N[C@@H](C)c3ccc(OCC(F)(F)F)c(OC)c3)sc2n1 2325704382 LAFNVPRSBLXPTE-NSHDSACASA-N 442.463 3.648 0 50 IHAA O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1 2325723215 XIXVQVMHMGKQMV-UHFFFAOYSA-N 434.442 3.794 0 50 IHAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccccc2F)CC1 720112 NSFVUNGTIDFZJL-UHFFFAOYSA-N 431.261 3.657 0 50 IHAA 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HMRPXKBYYUEQGE-UHFFFAOYSA-N 447.627 3.736 0 50 IHAA CC1(C)[C@H]2CC=C(CCNC(=O)CC[C@]3(Cc4ccc5c(c4)OCO5)CCC(=O)N3)[C@@H]1C2 14975392 VFKSZEKVFVSAMO-CUVVAGTFSA-N 438.568 3.886 0 50 IHAA CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N(C)Cc2nc3ccccc3s2)c1 14987873 KJQCAQKAVBOABP-UHFFFAOYSA-N 440.569 3.839 0 50 IHAA O=C(Cc1cccs1)N1CC[C@H]2[C@H](CCCN2C(=O)c2cc3ccccc3oc2=O)C1 14997960 XQCNGMIYBRHYJF-XLIONFOSSA-N 436.533 3.550 0 50 IHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1 16188666 SCODYZRJMLTJFY-UHFFFAOYSA-N 436.533 3.719 0 50 IHAA CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)cc1 16448260 SFBALCGKDHCHLV-UHFFFAOYSA-N 434.989 3.583 0 50 IHAA O=C1C[C@@H](N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Br)cc1 19832312 DWLSSGQHFBTHTQ-GOSISDBHSA-N 448.748 3.557 0 50 IHAA Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(-c4cc5ccccc5cc4O)nc3c12 20572944 AUXQODYSYCLFJK-UHFFFAOYSA-N 442.523 3.554 0 50 IHAA CC(C)CN1C[C@H](OCc2ccccn2)CN(C(=O)c2ccc(-c3ccco3)cc2)CC1=O 20779313 KYDKSXSVOULLJO-QHCPKHFHSA-N 447.535 3.867 0 50 IHAA Cc1cc(C)cc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)c1 20782122 SNIQEMCFNDJKCO-NRFANRHFSA-N 431.584 3.763 0 50 IHAA COc1ccc(NC2CCN([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1 100188794 VOXDPCCVKHNSMP-FQEVSTJZSA-N 431.895 3.696 0 50 IHAA CCCCc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CCCN4CCCC[C@H]34)ccc12 209547290 VURQDAYVZPVYMN-DENIHFKCSA-N 426.557 3.895 0 50 IHAA COc1ccc(CN2C[C@H](O)[C@H](Cc3ccnc4ccccc34)C2)cc1CN1CCCC1 1529117906 DMTAUMGVXTYPAG-GJZUVCINSA-N 431.580 3.875 0 50 IHAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3ccccc3O)nc2-c2ccc(O)c(OC)c2)o1 1857526437 GOFCALNMFQAITL-UHFFFAOYSA-N 436.420 3.636 0 50 IHAA CC(C)OCCn1nc(-c2nccs2)nc1-c1ccc2nc(C(C)(C)CO)[nH]c2c1 1875341269 NBWBUPOKFLKQHS-UHFFFAOYSA-N 426.546 3.640 0 50 IHAA O=C(N[C@@H](CNC(=O)[C@@H]1CCCc2c[nH]nc21)c1ccc2ccccc2c1)c1cccnc1 1875360579 IXIROEVPHWXOEH-PKTZIBPZSA-N 439.519 3.665 0 50 IHAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 1051575 YDOALASKYZYXEP-CQSZACIVSA-N 425.348 3.859 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 1171324 RHFRFZBXSCJFJB-UHFFFAOYSA-N 447.738 3.516 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2560681 MJZDTTZGQUEOBL-FQEVSTJZSA-N 440.496 3.893 0 50 IHAA biogenic CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 2884375 RUIVGAGVWYCKOK-UHFFFAOYSA-N 428.485 3.809 0 50 IHAA CCOC(=O)c1ccc(CN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)o1 11872763 HTVPOUSOPZURBY-HNNXBMFYSA-N 448.903 3.509 0 50 IHAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2ccccc2OC)ccc1F 11910026 FLQMIICJJLACFJ-HXUWFJFHSA-N 426.532 3.804 0 50 IHAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)c3cn(CCCc4ccccc4)nn3)c2)n1 11934950 FJUXDVJJTNBAOO-UHFFFAOYSA-N 428.540 3.986 0 50 IHAA Cc1cc(CNC(=O)c2c(Cc3ccccc3C)n(Cc3ccncc3)c(C)cc2=O)on1 12243791 OQTNMYBQNSLZKB-UHFFFAOYSA-N 442.519 3.726 0 50 IHAA Cc1nc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccccc3)C2)cs1 14537277 RMPAVBCZZNVJNL-FQEVSTJZSA-N 427.570 3.654 0 50 IHAA O=C(c1scc2c1OCCO2)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 55309424 XCHIYDBQCPQHBS-GOSISDBHSA-N 447.988 3.600 0 50 IHAA C[C@H](CNC(=O)c1cc2ncccn2n1)Oc1cccc(CN(C)Cc2cccs2)c1 59322743 JJFWCQDNAMPTHM-QGZVFWFLSA-N 435.553 3.620 0 50 IHAA O=C(CCCc1nnc(-c2ccccc2)o1)N[C@H](CO)c1ccccc1OC(F)(F)F 225438783 ZEFKSAYMXLPJBQ-MRXNPFEDSA-N 435.402 3.808 0 50 IHAA C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 247994099 OLQMBSNWSZNTKR-YXTQBTIXSA-N 444.572 3.707 0 50 IHAA CS(=O)(=O)N1CCc2c(cccc2NC(=O)Nc2cc(C3CCCCCC3)[nH]n2)C1 494751730 NIAANPIJKTVFBG-UHFFFAOYSA-N 431.562 3.809 0 50 IHAA COCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1 730512240 GSXKMBMDNQSIJZ-LJQANCHMSA-N 449.429 3.997 0 50 IHAA Cc1c(Cl)cccc1NC(=O)CCNC(=O)NC1CCC(O)(c2cccnc2)CC1 771311424 MJITVXZRAXNVOE-UHFFFAOYSA-N 430.936 3.502 0 50 IHAA NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)N2CCC[C@@H](c3cc4ccccc4[nH]3)C2)c1 775523754 OBEAMGUGSONDMP-CYBMUJFWSA-N 435.908 3.628 0 50 IHAA Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)OCc1cc(C2CC2)n[nH]1 1875336023 QFFOMMDSLPAKMP-UHFFFAOYSA-N 429.473 3.892 0 50 IHAA O=C(N[C@@H](C(=O)O)c1ccccc1Cl)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 2325876360 SKXRSXBADYCSAS-QGZVFWFLSA-N 441.837 3.912 0 50 IHAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc2c(c1)OCCO2 1065745 MXLTYTADTZIAMY-UHFFFAOYSA-N 449.532 3.734 0 50 IHAA COCCCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 2853943 URDDHBKHPCJGME-NRFANRHFSA-N 435.476 3.778 0 50 IHAA CC(C)(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 2958488 FONYMRJOBHHPQP-UHFFFAOYSA-N 439.375 3.555 0 50 IHAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)C1=O 6491934 PUJCMJCEVHFCPZ-XDHOZWIPSA-N 427.478 3.874 0 50 IHAA COc1ccccc1N1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1 9933521 CJKYQHIVFJTXOD-UHFFFAOYSA-N 432.362 3.917 0 50 IHAA CSCc1ccc(C(=O)N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)o1 11665358 BCIGXOBKOZSOOH-GOSISDBHSA-N 429.586 3.871 0 50 IHAA COc1cc(CN(C)Cc2cccnc2)ccc1OC[C@H](O)CN(C)C1CCCCC1 11667829 VDNMKOPFWGPFJC-HSZRJFAPSA-N 427.589 3.726 0 50 IHAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(S(=O)(=O)c2cc(C)sc2C)CC1 11818729 YYKKHJFYZJPJNW-KRWDZBQOSA-N 429.604 3.658 0 50 IHAA COCC(=O)N1CCC(Oc2ccccc2C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 11843353 APNZZDKHPUXWDD-UGKGYDQZSA-N 440.584 3.815 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)CC1 12575071 DAQQDTWTAPTRDF-HXUWFJFHSA-N 438.616 3.672 0 50 IHAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)cc1Cl 15077213 PIJQHRVVZZTHBD-AWEZNQCLSA-N 430.936 3.832 0 50 IHAA CCCCC(=O)N[C@@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl 19800001 AXEDSBMOGCCINF-AWEZNQCLSA-N 442.796 3.993 0 50 IHAA Cn1cc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5Cl)c(=O)c34)C2)cn1 19850740 FGQATDHMLDYELV-MRXNPFEDSA-N 439.972 3.540 0 50 IHAA COc1ccc(CCNC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc1OC 169779602 WOXKFTPHMKHAJI-JOCHJYFZSA-N 441.915 3.798 0 50 IHAA Cc1c(NS(=O)(=O)c2ccc(C(=O)O)c(C(F)(F)F)c2)cnn1-c1ccccc1 170690605 VWXIFHIFQPWPHF-UHFFFAOYSA-N 425.388 3.699 0 50 IHAA O=C1CCc2cc(S(=O)(=O)N3CCSc4cccc(Br)c43)ccc2N1 225412279 GVQFPSIFDVYFPX-UHFFFAOYSA-N 439.356 3.635 0 50 IHAA Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)N1CCc2c(Cl)cc(Cl)cc2[C@@H]1C 433066499 JSYIECYFZLADIE-JTQLQIEISA-N 431.341 3.905 0 50 IHAA C[C@@H](NC(=O)CN(C)c1nc2ccccc2s1)c1cc(F)ccc1N1CCC(O)CC1 761574627 RJNLOBXYLAWNCR-OAHLLOKOSA-N 442.560 3.710 0 50 IHAA COc1ccc(CCNC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1Br 2325822733 LLCCWKGTBBWXFX-UHFFFAOYSA-N 432.293 3.970 0 50 IHAA CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 678150 JNUFRBFEBGAIFZ-UHFFFAOYSA-N 449.576 3.615 0 50 IHAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCCC(=O)Nc2ccccc2)n1C 2886315 BNOSXXLSYUNFHO-AWEZNQCLSA-N 427.505 3.566 0 50 IHAA CC(C)CNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 2987531 NPNSQDKTWNIARD-UHFFFAOYSA-N 429.369 3.957 0 50 IHAA CCc1cc(CNCc2ccc(OC[C@@H](O)CN3CCCCCCC3)c(OC)c2)on1 12053872 LTPSWLNGINQFJW-NRFANRHFSA-N 431.577 3.541 0 50 IHAA CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 12322307 VBJUVLGWRXVTCM-UHFFFAOYSA-N 435.549 3.688 0 50 IHAA CCc1ccccc1NC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1ccccc1CC 13144119 MCGIMKMNMDEYAU-BGYRXZFFSA-N 442.581 3.830 0 50 IHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C/C=C/c1ccco1)C2 14537413 SRGBGOKAHRWUAV-UXBLZVDNSA-N 445.567 3.530 0 50 IHAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc1 15767769 HRJFIRGBPYILHM-DEDYPNTBSA-N 444.443 3.612 0 50 IHAA Cc1ccc(C)c(N2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c1 16475089 BMINLVMURFZXRO-JOCHJYFZSA-N 431.536 3.586 0 50 IHAA CN(Cc1ccccc1)C1(CNCc2cnc(N3CCOCC3)s2)Cc2ccccc2C1 20914478 QSOILJYIPXVEOO-UHFFFAOYSA-N 448.636 3.739 0 50 IHAA COC(=O)c1ccc(N2CCN(Cc3nc(-c4ccc(F)c(OC)c4)oc3C)CC2)cc1 55182521 QDEIMFNJHMISJW-UHFFFAOYSA-N 439.487 3.907 0 50 IHAA O=C(Oc1ccc(Br)cc1)C1CCC(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1 100770729 RYXUEXOADKCODB-RPJSYZBDSA-N 444.325 3.720 0 50 IHAA O=C(CCCn1cnc2ccccc2c1=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1 334160296 AIRCRLRXNCTRSM-XMMPIXPASA-N 437.503 3.959 0 50 IHAA CC(C)Cc1ccc([C@H](NC(=O)C(=O)N(CCO)Cc2cccnc2Cl)C(C)C)cc1 785494884 CDOVEVHTZFRLHC-OAQYLSRUSA-N 445.991 3.768 0 50 IHAA COc1cccc(CC2CCN(C(=O)Nc3ccc(C)c(N4C(=O)CNC4=O)c3)CC2)c1 1466797302 PDVKTOUSDMHJFC-UHFFFAOYSA-N 436.512 3.546 0 50 IHAA CCCOc1cc(S(=O)(=O)Oc2ccccc2NC(C)=O)ccc1Br 1775978182 OFLQKDDZZGALHE-UHFFFAOYSA-N 428.304 3.964 0 50 IHAA O=C1CCCN(C(=O)[C@H]2CC[C@@H](O)CC2)CCOc2cccc(c2)CC[C@H]2CCCCN12 1857699294 LJOAVOYVEOOXNT-ZLNRFVROSA-N 442.600 3.553 0 50 IHAA CCC(=O)N1CSC[C@H]1C(=O)N(CC(=O)Nc1c(C)cccc1Cl)[C@@H](C)CC 1875359746 OTTOJNOSNXSIAU-HOCLYGCPSA-N 425.982 3.526 0 50 IHAA Cc1cc(C(=O)N[C@H]2CN(C(=O)[C@@H](C)Oc3cccc(Cl)c3)C[C@H]2C)n(C(C)(C)C)n1 2325829910 WBOSZAWWYIMXKY-OGWOLHLISA-N 446.979 3.644 0 50 IHAA O=C(c1cccc(-n2ccnc2O)c1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)no1 2325875119 HAWQFTCDILFRFX-IBGZPJMESA-N 433.443 3.668 0 50 IHAA Cc1cc(C)c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)c1 1145526 IUQNHMBRAPEPQA-UHFFFAOYSA-N 425.348 3.779 0 50 IHAA CCOc1ccc(N([C@H](C)C(=O)NCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 1150128 UIGWQJLPGVBGKG-CYBMUJFWSA-N 445.368 3.863 0 50 IHAA O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)Nc1ccc(Oc2ccccc2)cc1 1161990 FPVFKBQQYCSTDR-UHFFFAOYSA-N 447.476 3.914 0 50 IHAA CCOc1ccccc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(SC)cc1 2869146 RJRLJUDLCRLBIO-UHFFFAOYSA-N 436.599 3.917 0 50 IHAA O=C(NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)c1cc[n+]([O-])cc1 12005075 CABOFJFSONLXQK-LJQANCHMSA-N 430.382 3.619 0 50 IHAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CCN(C(C)=O)CC2)CC1 13595619 RRPRNJKYHVQHAI-UHFFFAOYSA-N 440.506 3.904 0 50 IHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)[C@H]2CCCN(C)C2)C3)cc1 14990501 PICGRHHWTZQRLR-FXAWDEMLSA-N 442.943 3.555 0 50 IHAA Fc1ccccc1N1CCN([C@H]2CCCN(Cc3cccn3-c3nccs3)C2)CC1 20514959 IKYNYHFYNFKVDH-IBGZPJMESA-N 425.577 3.860 0 50 IHAA CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@H]1c1ccccc1 36358280 ZBOFSXWQFDNKRP-DNQXCXABSA-N 437.503 3.876 0 50 IHAA CCOc1ccc(NC(=O)C[C@@H](C)c2c[nH]c3ccccc23)cc1S(=O)(=O)N(C)C 170615744 PRRDMMFBLAUBOK-OAHLLOKOSA-N 429.542 3.949 0 50 IHAA COc1ccc(Cl)c(NS(=O)(=O)c2cnn(-c3cc(Cl)ccc3OC)c2)c1 225408825 KQPUQQPWAMXZPH-UHFFFAOYSA-N 428.297 3.997 0 50 IHAA CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 254478421 FPDXMWHJGOCDQJ-FICOXHBUSA-N 436.633 3.927 0 50 IHAA Cc1nc2c(c(C(F)(F)F)n1)C[C@@H](c1nc(-c3cccc(N4CCC4=O)c3)no1)CC2 438928181 HJQFLZPWBZRDSF-ZDUSSCGKSA-N 429.402 3.863 0 50 IHAA Cc1cc(OC(F)F)c(C(=O)N2CCNC(=O)[C@@H]2c2ccc(Br)cc2)s1 484804616 QXVWALGTCFMYHH-ZDUSSCGKSA-N 445.285 3.734 0 50 IHAA CNc1nc2c(c(C(=O)N3CCCC3)n1)CN(Cc1cccc(-c3ccc(C)o3)c1)CC2 824091040 KRIICIGRGISDLQ-UHFFFAOYSA-N 431.540 3.881 0 50 IHAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCc1ccnc(N2CCOCC2)c1 914494265 LKDSDYKFPIZONK-NFAVZRQZSA-N 448.405 3.658 0 50 IHAA COc1cc(-c2onc(N(C)C)c2C(=O)N(C)CCCN2CCCCCC2)ccc1F 1704327400 SJVAGZOYGINRKH-UHFFFAOYSA-N 432.540 3.893 0 50 IHAA C[C@H](NC(=O)c1ccccc1-n1cc(C(=O)NCc2ccccc2)nn1)C12CCC(CC1)C2 1875343761 TZWQYNWWPJEWIR-IXQXIYAPSA-N 443.551 3.896 0 50 IHAA C[C@@H]1CN(c2ccccc2F)CCN1c1nnc(CC(F)(F)F)n1C[C@H]1CCCCO1 1875354609 KQMSWPYLRCMSQI-HZPDHXFCSA-N 441.473 3.806 0 50 IHAA Cc1ccc([C@H]2CCCCN2C(=O)c2cccc(-c3nnc(CS(C)(=O)=O)o3)c2)cc1 2325727191 CSHDXKGUCSUALK-HXUWFJFHSA-N 439.537 3.957 0 50 IHAA CS(=O)(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 2325818415 LVFVBKQULJRERK-NRFANRHFSA-N 430.913 3.592 0 50 IHAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(N4CCNS4(=O)=O)cc3)ccc21 2325826634 HQKNALCPKIDOEG-UHFFFAOYSA-N 427.570 3.942 0 50 IHAA CCO[C@@H](C(=O)N1CCC[S@](=O)(=NC(=O)Cc2cccc3ccccc23)CC1)C(C)C 2332238231 HVPRPWPJKSXCFA-SLGOVJDISA-N 444.597 3.670 0 50 IHAA CCc1ccc(NC(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1 661192 AIPHQBSHNPWPCN-UHFFFAOYSA-N 426.513 3.766 0 50 IHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)ncn1 689015 QWQKZWFWRCFYAO-UHFFFAOYSA-N 433.877 3.583 0 50 IHAA CN(C)C(=O)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 825908 AGZFVIIRGDFLJB-VIFPVBQESA-N 436.508 3.671 0 50 IHAA COCCNC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 2858941 ZIEDAYMNFAXLTR-UHFFFAOYSA-N 437.359 3.697 0 50 IHAA COC(=O)c1ccccc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 12193276 KKMMHPGCZLCSIN-MRXNPFEDSA-N 444.478 3.700 0 50 IHAA COc1cc(CN2C(=O)CC[C@@H]3CN(Cc4ccsc4)CC[C@@H]32)cc(OC)c1OC 12280119 FGUMKIUKAKXYLY-MOPGFXCFSA-N 430.570 3.787 0 50 IHAA Cc1cccc(-n2ccnc2CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c1 12307275 HASHDAHYTBHTLJ-QFIPXVFZSA-N 437.632 3.726 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1 12431367 JZXQTHRXASXZHB-LJQANCHMSA-N 440.975 3.716 0 50 IHAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCCC[C@@H]1c1cccnc1 12448488 TYMAPNGKKOWPQC-JOCHJYFZSA-N 430.468 3.597 0 50 IHAA O=C(c1ccc(-n2cccn2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1 12454690 AWXOEUNJRLOVPA-QPPBQGQZSA-N 446.526 3.707 0 50 IHAA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(OCCN(C)C)cc3)C2)c(OC)c1 12762594 CYLIEGYCQGEHQM-FQEVSTJZSA-N 426.557 3.739 0 50 IHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1csc(C)n1)CC2 14537843 XVMICKOUOISLPE-UHFFFAOYSA-N 438.553 3.656 0 50 IHAA O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCOCC1)Nc1ccc2c(c1)CCC2 14984329 USISLZJTZXKPBL-AZGAKELHSA-N 448.611 3.512 0 50 IHAA COC(=O)c1sccc1NC(=O)N1CCN(Cc2cccc(Br)c2)CC1 17101956 LQCQOJFRBLNHMV-UHFFFAOYSA-N 438.347 3.647 0 50 IHAA CCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)cnc1S(=O)(=O)CC 19218086 DZUDDHPBJSEXCI-UHFFFAOYSA-N 439.025 3.761 0 50 IHAA COc1ccccc1C(=O)Nc1ccnn1C1CCN([C@@H](C)Cn2nc(C)cc2C)CC1 20419234 ZGIJMYKYGQNJPU-IBGZPJMESA-N 436.560 3.683 0 50 IHAA CC(C)C(=O)NCCc1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 20601224 GYZMKASIXVTVOW-UHFFFAOYSA-N 441.963 3.565 0 50 IHAA O=C1[C@H]2[C@@H](c3cccnc3)N[C@@H](c3cccnc3)[C@H]1[C@@H](c1cccnc1)N[C@H]2c1cccnc1 209848790 LDJCBJLZNMUUBF-DVCHKDAUSA-N 448.530 3.540 0 50 IHAA CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 248378084 IOPQGWWDHDCOJZ-UAFMIMERSA-N 426.394 3.810 0 50 IHAA Cc1ccc2nc(CSCC(=O)N(C)[C@@H](CNC(=O)OC(C)(C)C)C3CC3)cn2c1 252549515 RKFAFOAJHREPQP-SFHVURJKSA-N 432.590 3.638 0 50 IHAA CCc1cc(N2CCN(Cc3cn(-c4ccccc4)nc3-c3ccncc3)CC2)ncn1 823557268 ISDCSPDSRVRFDO-UHFFFAOYSA-N 425.540 3.609 0 50 IHAA Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)NS(=O)(=O)c1cccc2cnccc12 2325725950 BYJNHUYZKNOKTC-UHFFFAOYSA-N 427.869 3.970 0 50 IHAA COC(=O)[C@H](NC(=O)Cn1ccc2ccc(Br)cc21)[C@H]1CCc2ccccc21 2325861574 UEXHBDHVZAUKBC-GHTZIAJQSA-N 441.325 3.792 0 50 IHAA O=C(Nc1cccc(N2CCCNC2=O)c1)c1cc2cc(C(F)(F)F)ccc2c(=O)o1 2325873462 IADUJTGXRFTIGF-UHFFFAOYSA-N 431.370 3.984 0 50 IHAA CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F 786588 LVYGRGZAUYVYHS-UHFFFAOYSA-N 426.513 3.821 0 50 IHAA O=S(=O)(c1ccc(F)cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 1113637 OFCDWRYKIDJIDX-UHFFFAOYSA-N 448.523 3.947 0 50 IHAA O=S(=O)(NC1CCCC1)c1ccc(-c2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 1136208 GTIYDKVTMORNIK-UHFFFAOYSA-N 448.610 3.795 0 50 IHAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(I)c1OC 1193464 OAZCWAYUIWHZBN-XFFZJAGNSA-N 441.246 3.714 0 50 IHAA O=S1(=O)C[C@@H]2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3F)S[C@H]2C1 8685128 DEVCPJJPBHURQL-RDJZCZTQSA-N 428.913 3.893 0 50 IHAA CCOC(=O)C1CCN(C(=O)c2cc(COc3ccc(OC)c4ccccc34)on2)CC1 11767065 UYVBSDGNSBVXOI-UHFFFAOYSA-N 438.480 3.831 0 50 IHAA CCCN(C[C@@H]1CCCO1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 11910498 BKDQEMRSRXKORD-SQJMNOBHSA-N 444.547 3.573 0 50 IHAA COCCn1c(C)cc(=O)c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1CC1CCCC1 12279517 XEXIJYVSOYRAMP-FCHUYYIVSA-N 443.632 3.530 0 50 IHAA Cc1cccc(C)c1OCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)COc1c(C)cccc1C 12289646 GAXHQXXEYNUXTJ-VXKWHMMOSA-N 438.568 3.922 0 50 IHAA CCc1ccc(-n2c(-c3ccc(C)cc3)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 12413453 XTKIJGQDDVORHU-UHFFFAOYSA-N 427.508 3.522 0 50 IHAA COc1ccccc1C(=O)N(CCCN(C)C)CC1CCN(C2Cc3ccccc3C2)CC1 12709887 VEXMSSWNBHQVPX-UHFFFAOYSA-N 449.639 3.969 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3ccc(OC)c(C)c3OC)C2)CC1 19227141 QKYJEHJWRMHQLK-JOCHJYFZSA-N 439.600 3.807 0 50 IHAA CCS(=O)(=O)c1ncc(CN2CCc3c([nH]c4ccccc34)C2)n1Cc1ccccc1 23339917 UCSKHWKWAZAVLL-UHFFFAOYSA-N 434.565 3.765 0 50 IHAA CCc1cccc(C)c1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757863 BIZMBILVWRRZMF-OAQYLSRUSA-N 439.899 3.727 0 50 IHAA COC(=O)c1sc(SC)nc1NS(=O)(=O)Cc1cccc(C(F)(F)F)c1 253415802 YGIKTGJPNVGQDK-UHFFFAOYSA-N 426.463 3.612 0 50 IHAA CC(=O)O[C@H](C(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257350083 UQDCTELYBPUWFG-YPHOOMMCSA-N 448.556 3.772 0 50 IHAA COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)c1 478539294 DRDNSAUKEILSIP-WTIAFYNJSA-N 434.517 3.564 0 50 IHAA CCN1CCN(Cc2cc(C)cc(CNCc3csc(-c4cnccn4)n3)c2C)CC1 952966405 UZURQMKHBDJAFN-UHFFFAOYSA-N 436.629 3.644 0 50 IHAA COCCN(C(=O)[C@H](O)CNCC1CCCCC1)[C@H](C)c1cccc(C(F)(F)F)c1 1875308567 LLLUMNFGQGTLJI-OXQOHEQNSA-N 430.511 3.772 0 50 IHAA O=C(CCC(=O)c1cccs1)N[C@H]1C[C@H](NC(=O)[C@@H]2CCc3ccccc32)C12CCC2 2325825827 DKCDTRXZGWBVFL-COPCDDAFSA-N 436.577 3.985 0 50 IHAA O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1ccc(Br)o1 692958 VIEAQDZDAXVVRY-UHFFFAOYSA-N 427.210 3.970 0 50 IHAA C[C@H]1CCc2c(sc3ncnc(SCC(=O)NCc4ccc5c(c4)OCO5)c23)C1 781907 FIKSALYFDSJOMW-LBPRGKRZSA-N 427.551 3.953 0 50 IHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 1056507 BZMZRUBTOULTAK-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2sc3c(c2C(N)=O)CCCC3)cc1 2688836 CAOIKVCYBDFTHC-NRFANRHFSA-N 437.521 3.678 0 50 IHAA aggregator Cc1ccnn1Cc1nnc(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)o1 2809119 DPGLCVUKSBLMDU-UHFFFAOYSA-N 429.836 3.608 0 50 IHAA COC(=O)C(C)(C)[C@@H]1c2c(ccc3ccccc23)OC(=O)[C@H]1C(=O)NCc1ccccc1 2841584 YNDZCVDCPKJDSR-FGZHOGPDSA-N 431.488 3.974 0 50 IHAA O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2Cl)c1 6171744 WKLJLNCCXTTWRY-UHFFFAOYSA-N 444.896 3.769 0 50 IHAA O=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)cc1 8424379 VUHUMWPLMVQDLQ-GMAHTHKFSA-N 445.471 3.714 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1 11701985 RCGBLABTQUAJBX-VWLOTQADSA-N 441.499 3.902 0 50 IHAA COc1cccc(CNC(=O)CC[C@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)c1OC 11966592 STTPSLMPRIZMGZ-HSZRJFAPSA-N 430.932 3.645 0 50 IHAA C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)N1CCOCC1 12384138 KGGKQXXXUWSSQX-GDKKVTFASA-N 441.483 3.590 0 50 IHAA CC[C@H]1CN(CCC(=O)NCc2n[nH]c(-c3ccccc3)n2)Cc2ccc(Cl)cc2O1 20537539 WILSOSZTVMLSNU-IBGZPJMESA-N 439.947 3.805 0 50 IHAA CCOC(=O)c1n[nH]cc1CN(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 20905900 UUXGYHVIAJVYQC-OAQYLSRUSA-N 445.652 3.529 0 50 IHAA Cc1ccc(C)c(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccccc3)C2)c1 39557883 CHHCLIWXWQKDLA-UIOOFZCWSA-N 428.580 3.748 0 50 IHAA CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238950603 YXDXKAPCDRCRNK-BRWVUGGUSA-N 429.513 3.910 0 50 IHAA biogenic COC(=O)[C@@H]1CCc2c(nn(CCCc3cccc(F)c3)c2I)C1 252490514 KVYDTFIFBBIGGB-CYBMUJFWSA-N 442.272 3.538 0 50 IHAA COc1ccc2c(c1)CCC[C@@H]2CNC(=O)c1ccc(Br)cc1-n1cncn1 463541323 IHTVKKXUBBJBID-OAHLLOKOSA-N 441.329 3.888 0 50 IHAA CC(C)c1ccc(-c2nc(CC(=O)N[C@@]3(C(N)=O)CCOc4ccccc43)cs2)cc1 1875264735 HDMIFDZTPBNSJM-DEOSSOPVSA-N 435.549 3.756 0 50 IHAA Cc1ccc([C@H](C)CC(=O)N(C)CC2(NC(=O)c3scc4c3OCCO4)CC2)cc1 2325829330 GQANPPAZDQQENK-MRXNPFEDSA-N 428.554 3.742 0 50 IHAA Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)c1 978131 YYOBSRMDODDHNV-MRXNPFEDSA-N 430.298 3.845 0 50 IHAA COc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1OC 1073064 XJWWZABWCPGZSM-UHFFFAOYSA-N 431.341 3.522 0 50 IHAA COC(=O)c1ccc(Nc2nnc(-c3ccc(C(=O)NCCO)cc3)c3ccccc23)cc1 2298450 QEDJXTLJGQTACA-UHFFFAOYSA-N 442.475 3.549 0 50 IHAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2CCOC2)CC1 11787127 XQGIBBGZEMNWDI-RTWAWAEBSA-N 426.582 3.707 0 50 IHAA CC[C@@H](O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1 11937124 ANPWNWZIXYMHEQ-RUZDIDTESA-N 437.584 3.748 0 50 IHAA CC(C)Cn1c(CNC(=O)[C@H]2Cc3ccccc3O2)nnc1SCc1ccccc1F 12149917 ULCFRUOGEDRQPD-HXUWFJFHSA-N 440.544 3.985 0 50 IHAA CO[C@H]1CCCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1 12456434 SLEBBLOPUACUHD-WNCULLNHSA-N 446.547 3.540 0 50 IHAA COC(=O)CCCC(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 12706466 NHWZMTRVNRZERR-UHFFFAOYSA-N 442.600 3.830 0 50 IHAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccccn1)CC2 14531784 PMMRRJWEEVCJDX-UHFFFAOYSA-N 432.568 3.504 0 50 IHAA CN(CCCN1CCOCC1)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 20906446 IEJFZKYNYPBASO-UHFFFAOYSA-N 427.932 3.866 0 50 IHAA CCN1CCN(C2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)CC1 20998096 NXSGNWBELSAAAQ-UHFFFAOYSA-N 445.611 3.852 0 50 IHAA COCc1nn2c(ncc3c(=O)n(Cc4cccnc4)ccc32)c1-c1ccc(Cl)cc1 40397885 GVHGNMGUXPRTBN-UHFFFAOYSA-N 431.883 3.954 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc5ccccc45)CC3)nc(C)n2)n1 65362084 ZFUOYATZPQXDGZ-UHFFFAOYSA-N 426.524 3.703 0 50 IHAA C[C@@H](O)CN1CCC(CN(C)C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1 221824829 NERBRKIFTSIMGM-YSAUCHIOSA-N 441.454 3.662 0 50 IHAA CCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3ccccc3Sc3ccccc3)C2=O)C1 239331373 KNPYMOWDLIKHOY-PXNSSMCTSA-N 438.549 3.745 0 50 IHAA Cc1nn([C@@H](C)C(=O)NCCCN2CCCC[C@H]2C)c(=O)c2c1sc1ccccc12 245339228 RIQISVHBIQROHC-WBVHZDCISA-N 426.586 3.861 0 50 IHAA O=C(N[C@H]1[C@@H]2c3ccccc3CC[C@H]21)c1cncc(C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)c1 486664786 MPIXSMZZIFUQEL-XLKYERIQSA-N 449.554 3.998 0 50 IHAA O=C1CC[C@H]2CN(C(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)c3cccc1c32 793831798 RVNJGZJZKDUZHN-YTQUADARSA-N 441.487 3.685 0 50 IHAA Cc1cc(C)c2c(CC(=O)Nc3ccc(OCC(=O)N4CCOCC4)cc3)coc2c1C 952979366 GTZNMKVNYMLIBC-UHFFFAOYSA-N 436.508 3.777 0 50 IHAA CC1CCN(S(=O)(=O)CC(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)CC1 2325820225 HZRNCWDGXGLHKK-UHFFFAOYSA-N 433.401 3.637 0 50 IHAA C[C@H]1Cc2cc(C(=O)N3CCC[S@@](=O)(=NC(=O)c4cccc(Cl)c4)CC3)ccc2O1 2332238650 GULKRXJNAIAUMN-JGVYIQDASA-N 446.956 3.818 0 50 IHAA CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 662099 IEWARMMOBNYPRJ-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 683051 YGUQSEAHSPBQTF-KRWDZBQOSA-N 440.525 3.609 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1OC 840695 CJTAANZBDCSDLK-UHFFFAOYSA-N 446.569 3.575 0 50 IHAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(I)c2)NC(=O)N1 863166 IIHWHXKZEASIPH-QGZVFWFLSA-N 448.260 3.663 0 50 IHAA Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 884725 GEYHFOJLPMQBCO-WMZOPIPTSA-N 432.450 3.858 0 50 IHAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O 942103 IVTYVSVHGVAERO-UHFFFAOYSA-N 434.473 3.827 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)cc1Cl 1065553 SYUVVAHJUZVLOG-UHFFFAOYSA-N 426.897 3.527 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)c2ccc(C)cc2)cc1 1144178 XMTPBHCPHRJSNS-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCc1ccc(Cl)cc1 1165207 NAZCMRQHLIOMKE-UHFFFAOYSA-N 448.862 3.614 0 50 IHAA COc1cccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 2979854 NGCSTPJKJFPEAN-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA CCc1ccccc1NC(=O)C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1ccccc1CC 6142098 MCGIMKMNMDEYAU-PMACEKPBSA-N 442.581 3.830 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1cc(Cl)c(Cl)cc1Cl 16248307 WLKZLAWPRMBQOX-UHFFFAOYSA-N 435.760 3.772 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(Cc3cccc(-n4cccn4)c3)C2)CC1 19837433 AZWGTWNJOKAOTG-DEOSSOPVSA-N 431.584 3.668 0 50 IHAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cc3ccccc3o1)CC2 20911272 NDCZFCSYQIBNFF-LJQANCHMSA-N 443.551 3.893 0 50 IHAA COc1cc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c2ccccc2n1 55383925 IYMSHHGPROEBOX-NRFANRHFSA-N 430.552 3.670 0 50 IHAA Cc1cc(C(=O)N2Cc3ccccc3[C@H](CNC(=O)Cc3ccc(C)c(C)c3)C2)cc(O)n1 1875359222 YMKRZSPMKMDHIB-HSZRJFAPSA-N 443.547 3.811 0 50 IHAA Fc1cccnc1N1CCCN(c2nc3ccccc3c(=NCc3ccccc3)[nH]2)CC1 2325866746 YQILOJYWFLJNEP-UHFFFAOYSA-N 428.515 3.915 0 50 IHAA COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1OC 1078146 OEXKMFRBWVFHMG-UHFFFAOYSA-N 431.341 3.522 0 50 IHAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3n2)cc1 2753599 UCSZGPXDFDKRMR-UHFFFAOYSA-N 428.418 3.695 0 50 IHAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c1 2952094 DSJWWYGLZBFEEN-AWEZNQCLSA-N 442.796 3.849 0 50 IHAA O=C(O)CCCC(=O)NCCCCCCCCCCCCNC(=O)CCCC(=O)O 4760040 LRXGECPRPVMKPB-UHFFFAOYSA-N 428.570 3.630 0 50 IHAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 11556098 SPKXXSUJSZHXRC-UHFFFAOYSA-N 441.578 3.773 0 50 IHAA O=C(Cn1cc(NC(=O)c2ccccc2F)cn1)N[C@H](c1ccccc1)c1ccncc1 11785769 JVJZDSZHROVATO-HSZRJFAPSA-N 429.455 3.575 0 50 IHAA COc1cc(CNC(=O)[C@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)cc(OC)c1 12035454 BQKQESVJNTVUSQ-IBGZPJMESA-N 434.540 3.797 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2cccnc2)C4)cc1 12247288 HJOAAVFRXWWKGY-FQEVSTJZSA-N 430.577 3.899 0 50 IHAA Cn1c(=O)c2cc(C(=O)Nc3ccc(-c4cc5ccccc5o4)cc3)ccc2n(C)c1=O 12428035 SQFVCQRYQJBTFZ-UHFFFAOYSA-N 425.444 3.903 0 50 IHAA CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 13949186 RUWBFJZXXNFKJE-IAGOWNOFSA-N 436.599 3.716 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NC[C@H]3CC=CCC3)cnc21 14536047 SBBOUNBWORLWKS-JKSUJKDBSA-N 426.517 3.586 0 50 IHAA O=C(NC[C@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)O1)[C@H]1CCCO1 14879162 MZBDLDWGPWRXOH-RTBURBONSA-N 426.479 3.514 0 50 IHAA COc1ccc(-c2nn(-c3ccccc3F)cc2CNCCSc2nc(C)n[nH]2)cc1 19839148 UVYKYFFUATUXJT-UHFFFAOYSA-N 438.532 3.995 0 50 IHAA COc1cc2c(cc1OC)CN([C@H]1CCCN(Cc3cnn(-c4ccccc4)c3)C1)CC2 20909958 RHCKTJODJIEDFU-DEOSSOPVSA-N 432.568 3.912 0 50 IHAA O=C(CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1)N1CCCCC1 22589827 ZMYIUIGFNRDIBG-UHFFFAOYSA-N 435.549 3.760 0 50 IHAA COc1ccc(S(=O)(=O)NC[C@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1 39445065 WWMWWGCOHBQQFD-OAHLLOKOSA-N 426.941 3.678 0 50 IHAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC3CCN(C)CC3)ccc2Cl)c1C 65363091 AOYNDGSGPNJRBN-UHFFFAOYSA-N 435.977 3.582 0 50 IHAA Oc1cc(I)ccc1-c1ccc(I)cc1O 113614330 QLPSDVPSDROOIG-UHFFFAOYSA-N 438.002 3.974 0 50 IHAA CCc1c(C)nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(OC)c(OC)c2)c1=O 169756967 UMQSGHGHJLTEPG-UHFFFAOYSA-N 425.460 3.576 0 50 IHAA Cc1cccc(Cl)c1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757907 IOVMBWWQDDWLRU-LJQANCHMSA-N 446.290 3.818 0 50 IHAA Cc1ccc([C@H]2C[C@H]2C(=O)N2CCC(O)(c3scnc3Br)CC2)s1 225489108 RSTUPQXNTUQBMX-NWDGAFQWSA-N 427.389 3.889 0 50 IHAA O=C(N1CCC[C@@H](c2nnc3ccccn23)C1)C1(c2cccc(Br)c2)CC1 497639471 VUHPWQXEGMKBMC-OAHLLOKOSA-N 425.330 3.930 0 50 IHAA Cc1ccc(C(=O)NC(C)C)cc1NC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1 952972607 HJBKFNGYXVWVSA-UHFFFAOYSA-N 437.540 3.777 0 50 IHAA C[C@@H](CNC(=O)C(=O)N(CCCO)[C@H]1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 1875259809 RFKPSRXWSAPRJA-KKSFZXQISA-N 448.485 3.824 0 50 IHAA Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)NC(=O)CCC(C)C)c(Cl)c2)cc1 1875326535 KOPYTAUNYGFCBQ-UHFFFAOYSA-N 436.961 3.820 0 50 IHAA CC(C)c1ccc([C@H](NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C(=O)O)cc1 2325875910 FMIWZLHMUKUAGU-YWZLYKJASA-N 432.879 3.898 0 50 IHAA CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 12382623 KYDSUHSDDRLAEF-UHFFFAOYSA-N 437.521 3.878 0 50 IHAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(=O)[nH]cnc32)cc1 12462131 GMBIVPHMCZJZKM-UHFFFAOYSA-N 425.901 3.801 0 50 IHAA biogenic,in-vitro O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)NC[C@H]1OCCc2ccccc21 12464568 FYQNIXCGKBYCDO-JOCHJYFZSA-N 430.508 3.699 0 50 IHAA Cc1ccsc1C(=O)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1 15001145 IYBPOZCRUYDATH-QGZVFWFLSA-N 428.583 3.897 0 50 IHAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)CC[C@@]3(Cc4ccco4)CCC(=O)N3)c2)n1 15008880 VGKMCKCYEBXOTE-RUZDIDTESA-N 434.540 3.712 0 50 IHAA CCN1C[C@@H](CNC2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)CC1=O 15071348 LFNFGSRZDNBRDV-HXUWFJFHSA-N 426.605 3.632 0 50 IHAA O=C1CCc2ccccc2N1CCCc1nc(-c2nc(Br)ccc2F)no1 225515398 CZFVKDKKAZGISR-UHFFFAOYSA-N 431.265 3.945 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)nc2Br)cc1F 225693399 HVZGXWMAIYSPGS-UHFFFAOYSA-N 429.189 3.811 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C(C)C)[C@@H](O)c2ccccc2)ccc1C 225727779 AQONACAUCWPLRP-VXKWHMMOSA-N 432.586 3.514 0 50 IHAA COc1ccc([C@H](NC(=O)CC[C@@H]2N=C(O)N(c3ccccc3)C2=O)C(C)C)cc1OC 252480697 CDLHOXWTIHKOIK-PGRDOPGGSA-N 439.512 3.627 0 50 IHAA O=C(C[C@H]1N=C(O)N(Cc2ccccc2Cl)C1=O)Nc1nc(-c2cccnc2)cs1 252537012 KDVGEMIJIKCXPY-OAHLLOKOSA-N 441.900 3.512 0 50 IHAA CN(C)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1 299758552 MTNZWQJYYRWGII-KRWDZBQOSA-N 446.580 3.589 0 50 IHAA C[C@H](NC(=O)c1cccc(OCC(=O)N2CCCCC2)c1)c1nc(-c2ccccc2)no1 670438221 CONSIEDOVNVJGH-KRWDZBQOSA-N 434.496 3.619 0 50 IHAA O=C(O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)CC1 1875263926 SSERSWAYCVTMRL-GOSISDBHSA-N 442.462 3.960 0 50 IHAA C[C@@H](NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cccc(N2CCNC2=O)c1 1875310850 FDBDHTDWAKOFEY-GFCCVEGCSA-N 427.302 3.951 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1OC 665791 YDLCRQOGYDXCBH-INIZCTEOSA-N 440.521 3.996 0 50 IHAA Cc1ccccc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1 1062929 BHXRRDHXJFDYJH-UHFFFAOYSA-N 426.590 3.891 0 50 IHAA O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCCC2 1119938 UGIPXELUWRIPDG-LJQANCHMSA-N 449.532 3.730 0 50 IHAA Nc1cc(=O)nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1 2769153 JZESGBVOPLCXNA-UHFFFAOYSA-N 435.534 3.669 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)c1cccs1 2862348 RPQUAINZBSMDCK-UHFFFAOYSA-N 427.551 3.511 0 50 IHAA aggregator COC(=O)N[C@@H](S[C@H](NC(=O)OC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 3122238 DDXIKMIMFZIUPE-IMJSIDKUSA-N 442.963 3.824 0 50 IHAA Cc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1C 6858188 QOKPJGCVWDCHML-UHFFFAOYSA-N 425.295 3.738 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2ccc(F)c(F)c2)C1 11816791 ZXLQBEQASZOQFQ-LJQANCHMSA-N 445.554 3.889 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2csc3nc(C)cn23)CC1 12432014 JMVZNGQMUWEABL-UHFFFAOYSA-N 441.553 3.741 0 50 IHAA O=C(NCCc1ccccn1)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 12448821 WGKOFQKMQIUOOV-FQEVSTJZSA-N 427.552 3.603 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2ccc(F)cc2F)C1 12459252 BYJZSAIESOYMPZ-LJQANCHMSA-N 445.554 3.889 0 50 IHAA O=S(=O)(Nc1ccccc1I)c1ccc(Br)cc1 12521090 SSYCNKSMKQYZNW-UHFFFAOYSA-N 438.084 3.855 0 50 IHAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3cnccn3)C2)cc1Cl 12704385 JNUAFFSKZHGZNW-INIZCTEOSA-N 430.936 3.729 0 50 IHAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12705446 PQHBGNOYRJKECW-HSZRJFAPSA-N 428.580 3.780 0 50 IHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1Cc1cc(F)ccc1F 55100350 ZYHBBZNSBKVMSF-UTKZUKDTSA-N 441.478 3.609 0 50 IHAA Nc1ccc2c(c1)c(=O)c1c2c2c(=O)c3cc(N)ccc3c2c2c(=O)c3cc(N)ccc3c12 147661223 NMNXBGPROABUNG-UHFFFAOYSA-N 429.435 3.746 0 50 IHAA O=C(N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccc(Br)o1 169780773 PSPRWQWMRFBOET-AWEZNQCLSA-N 433.281 3.970 0 50 IHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN12 229886580 FLDJJCYEBBLJOE-HCXYKTFWSA-N 428.410 3.541 0 50 IHAA CCOc1cc(Cc2noc(C3(O)Cc4ccccc4C3)n2)ccc1OCC(F)(F)F 1326063718 ZCMLPJBUPFWXLE-UHFFFAOYSA-N 434.414 3.987 0 50 IHAA O=C(c1ccccc1Cl)N1[C@H]2CC[C@@H]1C[C@]2(Cc1ccccc1)C(=O)N1CCOCC1 1704311255 BGSJFKMTQBZETR-WPWBMXPQSA-N 438.955 3.805 0 50 IHAA Cc1ccc(C(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1S(=O)(=O)NC1CCCC1 1875264448 GLSGGCXTUWFVEA-INIZCTEOSA-N 441.553 3.593 0 50 IHAA CCC[C@H](C)NS(=O)(=O)Cc1cccc(NC(=O)NC2(c3ncc(C)[nH]3)CCC2)c1 2325853788 BLQIEYSERYOORP-HNNXBMFYSA-N 433.578 3.527 0 50 IHAA CC(C)c1nc(=N[C@@H]2CCOC3(CCS(=O)(=NC(=O)CC(C)(C)C)CC3)C2)s[nH]1 2332238365 OSIRPRPQKLGFSA-BFKYYYSJSA-N 442.651 3.638 0 50 IHAA O=C1C[C@@H](C(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)c2ccc(F)cc2N1 2356154014 DQCJCSCAAOHCAA-LJQANCHMSA-N 433.483 3.823 0 50 IHAA COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccncc3)n2)cc1 2885215 MOBOICBBXAVHFX-UHFFFAOYSA-N 444.495 3.603 0 50 IHAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CCC[C@H](CN2CCCCC2)C1 11873737 XGQZSOCSKVNIKE-HXUWFJFHSA-N 449.599 3.993 0 50 IHAA O=C(/C=C/c1cccnc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12304418 RUGVPLFKQHHTQH-PCUWGRHASA-N 445.607 3.982 0 50 IHAA O=C(c1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)C1 12430052 GBJUHJUESGUAJM-GOSISDBHSA-N 436.489 3.558 0 50 IHAA COc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c(OC)c1OC 12712457 XHIYFIYYKLMTKJ-KRWDZBQOSA-N 443.450 3.984 0 50 IHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cc5ccccc5[nH]4)CC3)C2=O)cc1 14748823 YLALOYMTLFYYJB-UHFFFAOYSA-N 432.524 3.605 0 50 IHAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(F)c1)CC2 14987275 OBZMPLULMLOMHK-LJQANCHMSA-N 425.508 3.586 0 50 IHAA COc1cccc(CN2CCN(Cc3nc(-c4ccc(OC)c(C)c4)oc3C)CC2=O)c1 55254276 PZOQJIHZJINJJS-UHFFFAOYSA-N 435.524 3.820 0 50 IHAA Cc1nc2c(cc1C(=O)Nc1ccc(Cl)cc1)c(=O)[nH]c(=O)n2CCc1ccccc1 67630469 KVMVNVGFKIPGHL-UHFFFAOYSA-N 434.883 3.542 0 50 IHAA Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O 95627831 NGYNBSHYFOFVLS-LBPRGKRZSA-N 441.912 3.663 0 50 IHAA investigational Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)NCc3nc(-c4ccncc4)cs3)C2)c1 110505214 GXJJCPKPNJEQFR-LJQANCHMSA-N 434.565 3.991 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)COc4ccc(Cl)cc4)C3)[nH]n2)cc1 169753673 BFPQBTXQSRLIOD-GOSISDBHSA-N 440.931 3.903 0 50 IHAA Cc1cccc(Cn2nc(C)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1 206525209 KZVIZFHCMVWFNT-UHFFFAOYSA-N 429.509 3.936 0 50 IHAA Cc1cc(C(=O)Nc2ccc3c(c2)CN(C(=O)OC(C)(C)C)CCO3)c2cnn(C)c2n1 239352510 ACLLZIVTANNPMD-UHFFFAOYSA-N 437.500 3.659 0 50 IHAA C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 242522389 IQDIERHFZVCNRZ-XHSWOHASSA-N 429.645 3.886 0 50 IHAA biogenic COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)c5ccccc5)CC4)c3CO2)cc1 263615839 FKXHHRFWQGASGM-QHCPKHFHSA-N 445.519 3.898 0 50 IHAA O=C(OCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)c1nnc(O)c2ccccc12 952963098 WEVOPJVVDJBZKJ-AWEZNQCLSA-N 448.504 3.508 0 50 IHAA COC(=O)c1c(NC(=O)COc2ccc3ccccc3c2)sc(C(=O)N(C)C)c1C 2764862 LJUYYMQTZHTJCL-UHFFFAOYSA-N 426.494 3.716 0 50 IHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 2982680 PRVPYLYFNQQOIA-UHFFFAOYSA-N 440.590 3.932 0 50 IHAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(CC[C@@H](C)O)CC1 12037629 JHKUGBWXJHEUQL-GJZUVCINSA-N 425.617 3.624 0 50 IHAA COc1cc(CN(C)Cc2cc(C)no2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12710446 CAVYOSBUPGKWCT-NRFANRHFSA-N 431.577 3.628 0 50 IHAA Cc1ccc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)s1 14961501 VADVFWCJGDJPIK-HSZRJFAPSA-N 433.577 3.730 0 50 IHAA COc1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=N)NC3=O)cc2OC)cc1 15800382 YGUSKYFTMSHLDN-BOPFTXTBSA-N 434.901 3.954 0 50 IHAA CCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 16382549 RMBBEAVWBBTNGD-QFIPXVFZSA-N 439.581 3.983 0 50 IHAA COc1ccc(C(=O)COc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239212575 SYUJAWVNBGZCNK-IFQWMDHTSA-N 429.472 3.514 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1C 239309531 HQIUIXICPTTWCQ-BZRIBIQUSA-N 431.488 3.879 0 50 IHAA C[C@H](N[C@@H]1[C@H](C)CCN(C(=O)OC(C)(C)C)[C@@H]1C)C(=O)N[C@H]1CCOc2ccccc21 253417258 BDHHDZHTZOLZIQ-AJBNAHFZSA-N 431.577 3.639 0 50 IHAA O=C([C@H]1Cc2cc(Br)ccc2O1)N1CCC(n2c(O)nc3ccccc32)CC1 471631680 ADXXLTOMHOOIRK-LJQANCHMSA-N 442.313 3.672 0 50 IHAA Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccc(CN(C)C)cc3)o2)c1C 952977939 AGXASOBUJSJHLT-LJQANCHMSA-N 428.558 3.874 0 50 IHAA Cc1cc(C)n(Cc2cccc(C(=O)N3C[C@@H](O)[C@H](Cc4ccnc5ccccc45)C3)c2)n1 1529145380 IEPDWAPBURFCOU-ZEQKJWHPSA-N 440.547 3.772 0 50 IHAA NC(=O)[C@H]1CC[C@H](c2ccccc2)N1C(=O)c1cc(-c2ccccc2)n(-c2ccccn2)n1 1875256252 SXKXHWVSMWBSCZ-FGZHOGPDSA-N 437.503 3.766 0 50 IHAA COc1ccc(NC(=O)C2(NC(=O)[C@H]3CC[C@@H](N)c4ccccc43)CCCC2)cc1OC 2325843881 SHDODGGXLVDYEI-VQTJNVASSA-N 437.540 3.649 0 50 IHAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1 672629 DDFRBBOBODSUEO-UHFFFAOYSA-N 427.320 3.715 0 50 IHAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 888570 FPHCRTRCAZGANY-UHFFFAOYSA-N 445.504 3.847 0 50 IHAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1C 1077500 KXXLKJFDSXTIRU-CQSZACIVSA-N 425.348 3.859 0 50 IHAA O=C(NCc1c[nH]nc1-c1ccc(F)cc1)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 11664343 HIIMIXMWVJMVKJ-HXUWFJFHSA-N 434.515 3.703 0 50 IHAA CN(C)C(=O)N1CCC(C(=O)N2CCC[C@@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)CC1 12076687 YKSGZJMQJBTVCR-HXUWFJFHSA-N 427.589 3.799 0 50 IHAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(-n4cccn4)c3)N3CCC[C@@]23C1=O 12315977 YKAMDUIZPAERAT-KJOQGJGQSA-N 428.536 3.819 0 50 IHAA COc1cc(Cl)cc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)c1OC 12448533 HJNIFFSXHRAOPF-NVVBAYIOSA-N 427.932 3.690 0 50 IHAA O=C(CC[C@@H]1CCCN(Cc2c(F)ccc(F)c2F)C1)N1CCN(c2ccccn2)CC1 12714098 UZSFGNQUFLPCBE-SFHVURJKSA-N 446.517 3.840 0 50 IHAA Cc1c(NS(=O)(=O)Cc2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 16652244 IUOUEXJDVDBLST-UHFFFAOYSA-N 426.325 3.733 0 50 IHAA CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1Cc1ccccc1F 19742846 FKWVQGRFUJKNMH-QUCCMNQESA-N 426.517 3.603 0 50 IHAA O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1cccc2nsnc12 22752349 CWTPMWXWEWXIHD-UHFFFAOYSA-N 436.368 3.754 0 50 IHAA CSc1cccc(NC(=O)N2CCN(c3ccc(Nc4cccc(C)n4)nn3)CC2)c1 65365447 HLEGWLBBNANPAE-UHFFFAOYSA-N 435.557 4.000 0 50 IHAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)N(C(N)=O)CCC4)C2)c1 427951475 QHWRWXIMFBSJOD-IBGZPJMESA-N 434.540 3.626 0 50 IHAA COc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2cccc(OC(F)(F)F)c2)cc1OC 1529197735 VJQUHVTVDYNNQS-WOJBJXKFSA-N 427.419 3.537 0 50 IHAA NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 1875257651 KRVXEXAELBNAOW-IITNATTFSA-N 444.522 3.550 0 50 IHAA O=c1c2cc(Cl)c(Br)cc2ncn1C[C@H](O)CNc1ccc(Cl)cc1 638914 LYOWLFIGVUWFEX-GFCCVEGCSA-N 443.128 3.939 0 50 IHAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 824327 JPPYNKKFVWUTAE-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA COc1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1 1115277 YSZPPWYXFGRYDQ-UHFFFAOYSA-N 443.550 3.856 0 50 IHAA COc1ccc(C(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 2875729 MRHOSBSQTFLJNL-ZDUSSCGKSA-N 444.944 3.943 0 50 IHAA COc1cccc([C@@H](C)NC(=O)CC[C@]2(Cc3cc(OC)ccc3F)CCC(=O)N2)c1 11973061 SNGYAJBQOOUBEB-VOIUYBSRSA-N 428.504 3.692 0 50 IHAA CC(C)n1cc(C(=O)NCCCc2ccncc2)c(=O)c(C(=O)NC2CCCCCC2)c1 12135288 RPGFDSOGKVUXIE-UHFFFAOYSA-N 438.572 3.639 0 50 IHAA Cc1cc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCCO4)cc3C2)c2ccc(F)cc2n1 12750126 ZLPWZWGGPTWZPX-QHCPKHFHSA-N 433.483 3.998 0 50 IHAA COc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1 101733351 UKBBZJKUTHAHCL-NPPFBWRTSA-N 428.554 3.504 0 50 IHAA O=C(CCn1ccc2ccc(Cl)cc21)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2 334161898 KQGMSZKYPIKAKJ-LJQANCHMSA-N 436.899 3.880 0 50 IHAA O=S(=O)(Nc1cc(Cl)cnc1Br)c1ccc(OCC(F)F)cc1 408518761 YHLPAMGKSPQNFO-UHFFFAOYSA-N 427.654 3.942 0 50 IHAA OC[C@@]12CN(Cc3ccc(-c4ccccc4Cl)o3)C[C@@H]1CN(Cc1ccns1)C2 1772712482 PXGIPVGLOKVZKM-ZHRRBRCNSA-N 429.973 3.983 0 50 IHAA CCCCn1nc(C2CCCC2)nc1[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 2100473441 LXPRRVCOZYCTRR-RTWAWAEBSA-N 428.533 3.682 0 50 IHAA COc1cc(CNc2ccc3c(c2)OCCO3)ccc1OCC(=O)NC1CCCCC1 623906 YGKVQFIHURHCER-UHFFFAOYSA-N 426.513 3.906 0 50 IHAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC5(CC4)OCCO5)c3n2)cc1 1069068 WIXWIQYEKYWTFS-UHFFFAOYSA-N 428.439 3.621 0 50 IHAA COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 8767680 SGXKYBLBOXPOPS-HSZRJFAPSA-N 446.507 3.665 0 50 IHAA O=S(=O)(Cc1ccccc1)NC[C@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1 11933018 CYMWACIKCKHKLK-HXUWFJFHSA-N 430.618 3.789 0 50 IHAA CCOC(=O)c1n[nH]cc1CN1CCC[C@H](CCC(=O)NCc2ccccc2Cl)C1 12194497 OZFPLJSNSXBYHU-MRXNPFEDSA-N 432.952 3.548 0 50 IHAA Cc1nn(C)c(C)c1CNCc1cc2cc3c(cc2n(Cc2cccc(F)c2)c1=O)OCO3 12201083 FXLTVIUSNKPQDV-UHFFFAOYSA-N 448.498 3.558 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(=O)(=O)c2sccc2C)CC1 12466358 HVSDLKULSLTOBR-UHFFFAOYSA-N 437.583 3.642 0 50 IHAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(=O)N2CCOCC2)CC1 12476958 ZYRLZQMITJQSIT-UHFFFAOYSA-N 437.462 3.740 0 50 IHAA CC(C)(C)C(=O)N1CCC(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)CC1 12865123 DYHOBIDLIVQRAW-UHFFFAOYSA-N 436.965 3.994 0 50 IHAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)COc2ccccc2)C1 14999671 DEHSQPXMHROPMC-QUCCMNQESA-N 427.570 3.841 0 50 IHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccccc3)C2)cc1 15070184 KCKHCHINMAQFEC-RPWUZVMVSA-N 439.625 3.595 0 50 IHAA COC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccc(C)cc2)CN1Cc1ccccc1C(F)(F)F 39489575 HGLRKUWXRARDDT-FPOVZHCZSA-N 448.485 3.879 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCCc3ccc(F)cc3)C2)CC1 55384173 KMRPCXWRPVVPOU-HSZRJFAPSA-N 439.575 3.970 0 50 IHAA c1ccc(COC2CCN(Cc3ccc4c(c3)CN(Cc3cc[nH]n3)CCO4)CC2)cc1 299771060 YUFOKDQYVAVFHP-UHFFFAOYSA-N 432.568 3.986 0 50 IHAA CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-n2ncc3ccccc32)c(Cl)c1 1875263667 WFUCHFGRWYOQLU-HXUWFJFHSA-N 432.911 3.766 0 50 IHAA CCc1cccc(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@H](C)Cc3ccccc3F)CC2)n1 2332238656 HCESMCNARURBSF-INZIPBBXSA-N 445.560 3.502 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 653043 NTFRFTCORCOJPW-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA O=C(COc1ccc2cc(Br)ccc2c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 655444 JMPFJANCNWEEDH-QGZVFWFLSA-N 449.198 3.788 0 50 IHAA O=C(NCCc1cccc(C(F)(F)F)c1)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12027111 POXNRYHFHIMNAJ-GOSISDBHSA-N 436.449 3.985 0 50 IHAA COC(=O)CCS(=O)(=O)/C(=C/c1ccc(-c2ccccc2F)s1)c1ncccn1 328589739 OSNAASZUDMOVEC-QGOAFFKASA-N 432.498 3.820 0 50 IHAA CC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)Nc2cccc(OC)c2)C1 19644650 BARZRAMDVNLFJJ-CYBMUJFWSA-N 446.525 3.564 0 50 IHAA CCN1CCC[C@H]1CN1CC(O)=C(c2nc(-c3ccc(OC)c(OC)c3)cs2)C1=N 245257269 YGIADBNFBPDFDB-HNNXBMFYSA-N 428.558 3.874 0 50 IHAA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@]21C)OCCO5 257359084 YIMYGERTFGJMJP-NEJKQHAOSA-N 432.557 3.556 0 50 IHAA Cc1ccc(C)c(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Br)cc2F)c1 630600 NGSAEKYVPGVHFR-LBPRGKRZSA-N 429.311 3.511 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)c4ccccc4)cc3F)CC2)cc1 1215458 SBASWPCZLRVBOI-UHFFFAOYSA-N 438.524 3.876 0 50 IHAA Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)CN3CCCCCC3)cc2)n1 11842158 DEYQGKKEZMVIQY-QHCPKHFHSA-N 437.588 3.685 0 50 IHAA CC(C)C[C@@]1(C2CCN(Cc3cccnc3)CC2)NC(=O)N(CCc2cccs2)C1=O 12099947 WYLITNMTOCHAEF-DEOSSOPVSA-N 440.613 3.935 0 50 IHAA Cc1ccc2c(C)nc(N3CCC(C(=O)NCC[C@@H]4COc5ccccc5O4)CC3)nc2c1 12281184 DSWZTPWQYMYCEN-HXUWFJFHSA-N 446.551 3.809 0 50 IHAA COC(=O)c1ccccc1NC(=O)N(C)C[C@@H]1CCCN(CCc2ccc(OC)cc2)C1 12298005 VBCZCZGXELLFNP-FQEVSTJZSA-N 439.556 3.900 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccc(C(F)(F)F)cc1)CC2 14749611 FUZUIAFROKJQSZ-KRWDZBQOSA-N 446.473 3.951 0 50 IHAA CCOCCCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 15003527 GCBNRQYAPRRVRN-UHFFFAOYSA-N 431.540 3.852 0 50 IHAA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)NCc2ccco2)c1 15350589 UFFCRSXQFDXNJN-UHFFFAOYSA-N 435.299 3.773 0 50 IHAA CCS(=O)(=O)c1ncc(CN2CC[C@H](c3ccc(F)cc3)C2)n1Cc1ccccc1 19791417 BKEYFOTXTQTTAX-FQEVSTJZSA-N 427.545 3.854 0 50 IHAA O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccc(I)cc1 2755862 WFHSGAYEFAWZTL-UHFFFAOYSA-N 447.166 3.844 0 50 IHAA CC(C)Cc1ccc([C@H](Nc2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)C(C)C)cc1 468715199 OFKJWMKTRBIQPS-HSZRJFAPSA-N 443.613 3.960 0 50 IHAA COc1cccc(CN2CCC[C@@]3(CCc4cnc(C)nc43)C2)c1OCCn1ccnc1 1704312949 CIJRGSZNMJWXEC-RUZDIDTESA-N 433.556 3.549 0 50 IHAA COc1ccc(OCc2cc(C(=O)N3CCN[C@@H](c4cccc(OC)c4)C3)c(C)o2)cc1 1875316609 CGFYCHWVFCRRRB-XMMPIXPASA-N 436.508 3.971 0 50 IHAA COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl 803343 MTZHITQQGUZEOH-UHFFFAOYSA-N 431.901 3.578 0 50 IHAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2I)NC(=O)N1 951719 BLFKPOMAVXVYPH-KRWDZBQOSA-N 448.260 3.663 0 50 IHAA COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 1144194 BXDWZXDDIHDNMY-UHFFFAOYSA-N 440.525 3.787 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)CCN2CCCO2)C1)Nc1ccc(C(F)(F)F)cc1 12028556 HAHGIOWPXQVFAY-INIZCTEOSA-N 427.467 3.690 0 50 IHAA COc1cc(CNC(=O)[C@@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)cc(OC)c1 12035451 BQKQESVJNTVUSQ-LJQANCHMSA-N 434.540 3.797 0 50 IHAA COC(=O)CCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12074221 AJGOFJMNQQAAER-IBGZPJMESA-N 433.508 3.965 0 50 IHAA COCC1CCN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3c(C)cccn23)CC1 12317465 QXLQSDXYGJXBRE-UHFFFAOYSA-N 434.584 3.816 0 50 IHAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](CC(C)C)C(=O)N2CCCC2)cc1 12382116 GADHUUVGXAZAAN-QFIPXVFZSA-N 437.540 3.714 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2ccccc2Cl)CC1 12577364 UHWHFOBNPCHQKP-UHFFFAOYSA-N 432.948 3.768 0 50 IHAA COc1ccc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc1 14991811 REYZXQMDRDTAER-HXUWFJFHSA-N 438.553 3.536 0 50 IHAA CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1 17096672 VUYFDKGJZNHDHM-UHFFFAOYSA-N 429.753 3.888 0 50 IHAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2n[nH]c(=O)c3ccccc23)cc1 20868162 RYIBVLALZRYABV-FQEVSTJZSA-N 427.508 3.861 0 50 IHAA COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)N[S@](=O)c1ccc(C)cc1 22204329 ATVYPGKTMJLHSB-UGDMGKLASA-N 436.533 3.644 0 50 IHAA COc1cc(OC)c2nc(Cl)c([C@H]3CC(c4ccco4)=NN3S(C)(=O)=O)cc2c1 170612554 OPQFHXSYHDQWFX-OAHLLOKOSA-N 435.889 3.609 0 50 IHAA Cc1c(C(=O)NC[C@H]2CCCN3CCCC[C@H]23)cnn1-c1ccc(Br)cc1 225407303 ZENVVZXTOQNRNR-OXQOHEQNSA-N 431.378 3.938 0 50 IHAA biogenic CN1O[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]1c1coc2ccccc2c1=O 252427624 ADZJARQMKWNYLU-SCTDSRPQSA-N 445.258 3.576 0 50 IHAA COC(=O)c1cn(C[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588715 XQJSQAKYWWWQEX-IBGZPJMESA-N 442.475 3.785 0 50 IHAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)Cc1cccc3ccccc13)CC2 299786417 LNQRBRJLQKYVTO-DEOSSOPVSA-N 427.548 3.765 0 50 IHAA O=C(Nc1ccc(F)c(-n2nnnc2C2CC2)c1)N1CCC[C@]2(C1)OCc1ccccc12 481218289 MHNNVOFMSNANJA-HSZRJFAPSA-N 434.475 3.732 0 50 IHAA O=C(NCc1ccc(-c2ccc3c(c2)CCO3)cc1)NC[C@@]1(O)[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41 495151360 PEBRSDHJEDTFCS-FCQZOIESSA-N 442.559 3.597 0 50 IHAA COc1ccc(F)cc1[C@@H](C(=O)O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 1506398427 CLKBLBLDGZPHRV-SFHVURJKSA-N 427.394 3.962 0 50 IHAA O=C1[C@@H](NC(=O)N2CC[C@H]2c2ccccc2F)CCN1c1cccc(OC(F)(F)F)c1 1875301389 HQXMXTDSQYQMBX-ROUUACIJSA-N 437.393 3.986 0 50 IHAA COc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)C[C@]2(O)C(F)(F)F)cc1OC 1114750 XSORVDYFGCTEAZ-SFHVURJKSA-N 428.794 3.858 0 50 IHAA CCOC(=O)c1cc(CC)sc1N1C(=O)C[C@H](Sc2ccccc2C(=O)O)C1=O 1795219 CRRJBMRWQSJCDD-HNNXBMFYSA-N 433.507 3.610 0 50 IHAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCCCO)cc1 8722293 JXCGEXLXGLBLAF-LTGZKZEYSA-N 430.932 3.788 0 50 IHAA O=C(N[C@@H](C(=O)NC1=NCCS1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 9909546 ROKYQAIEUGWJDW-CTEACUEPSA-N 431.989 3.874 0 50 IHAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)COc2ccccc2OC)CC1 12719076 ALZRZNARFLDFJI-UHFFFAOYSA-N 425.525 3.879 0 50 IHAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 15671200 WGEQXNORVUPYCS-UHFFFAOYSA-N 433.478 3.757 0 50 IHAA COC(=O)c1c(NC(=S)N2CCN(Cc3ccccc3)CC2)sc2c1CCCC2 17096654 MJHGYZJORHRGEQ-UHFFFAOYSA-N 429.611 3.928 0 50 IHAA Cc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)cc1C 17987018 JIDICQFXFCGUHH-BOWFFMLLSA-N 425.525 3.763 0 50 IHAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccccc1Cl)CC2 20454919 VRVZJJVBVVSONK-GOSISDBHSA-N 437.975 3.800 0 50 IHAA COC(=O)c1sc2nc(CN(C)[C@H]3CCOC3)ccc2c1NC(=O)c1cccc(F)c1 64610008 RJGIWVDWOHZOEQ-INIZCTEOSA-N 443.500 3.695 0 50 IHAA Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H](CN)Cc2ccc(F)c(F)c2)oc1Cl 211049786 AXTAPYRUEKNRBA-SNVBAGLBSA-N 429.254 3.565 0 50 IHAA CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1C 892722568 ZLIKVPPWFFHEGL-INIZCTEOSA-N 429.542 3.769 0 50 IHAA CC(C)n1nnc2c(N3CCC(N(C)Cc4cccc(C(F)(F)F)c4)CC3)ncnc21 1875311985 FGHWKAHRGIHXIS-UHFFFAOYSA-N 433.482 3.922 0 50 IHAA CC1(C)CCN(C(=O)c2cc3ccccc3[nH]2)C[C@H]1CNC(=O)[C@@H]1CCCc2n[nH]cc21 1875360129 ZLRFSKWGHFEERC-QZTJIDSGSA-N 433.556 3.616 0 50 IHAA CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)[C@@H](C(=O)OC)CC3)cc1 947444 HUJKODRLNVCGRG-BLMSOEDDSA-N 429.494 3.788 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(F)cc2)cc1 1174192 NYMXDBALAVUABP-UHFFFAOYSA-N 426.513 3.954 0 50 IHAA O=C1N[C@](NC2CCCCC2)(C(F)(F)F)C(=O)N1c1ccc(OC(F)(F)F)cc1 2192300 HKROOWLNNBAHNU-HNNXBMFYSA-N 425.329 3.822 0 50 IHAA CCOc1cc(C(=O)Nc2ccccc2N2CCN(C)CC2)cc(OCC)c1OCC 2871265 JKCYTUYSNBOOIE-UHFFFAOYSA-N 427.545 3.887 0 50 IHAA COCCN1CCC(CN(Cc2ccncc2)Cc2cc(F)ccc2-n2cccn2)CC1 11664988 RALZCSFHRWCRQW-UHFFFAOYSA-N 437.563 3.767 0 50 IHAA Cc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1C 14185983 NVTFRGVDKZNUPL-UHFFFAOYSA-N 426.991 3.631 0 50 IHAA O=C(NCCc1nnc2n1CCN(Cc1ccc3ccccc3c1)CC2)C1CCCCC1 14878606 PNMDIZKFEWTVSG-UHFFFAOYSA-N 431.584 3.729 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)on3)o2)sc2c1CCCC2 16448231 UZASATZCZDVSDX-UHFFFAOYSA-N 448.526 3.881 0 50 IHAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 138557170 YOZPXADXKLIWKS-RCCFBDPRSA-N 435.833 3.894 0 50 IHAA COc1cccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1OC 169769216 KWEKYIFOTPAFOA-QGZVFWFLSA-N 439.859 3.937 0 50 IHAA O=C(c1ccc2c(c1)OCCO2)N(CCc1ccc(Cl)cc1)C[C@@H](O)C(F)(F)F 253419127 IQKGHDKNQTWXDX-GOSISDBHSA-N 429.822 3.719 0 50 IHAA Fc1ccc(N2CCN(Cc3ccc4c(c3)CN([C@H]3CCSC3)CCO4)CC2)cc1 299793916 ILNDXMRAIIGSPL-QHCPKHFHSA-N 427.589 3.848 0 50 IHAA C[C@@]1(c2cccc(-c3noc(-c4cc(Cc5ccccc5)ccc4O)n3)c2)NC(=O)NC1=O 436919987 NQWVKDFEUIDIPI-VWLOTQADSA-N 440.459 3.755 0 50 IHAA COC[C@]1(CNC(=O)c2ccccc2-c2ccccc2C(=O)OC)OCCc2ccccc21 464629938 RFGMXFZWHAWBHF-MHZLTWQESA-N 445.515 3.985 0 50 IHAA Cc1sc(NC(=O)c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)nc1-c1ccc2c(c1)CCC2 480904814 IITFFCUVZVHCKO-XMMPIXPASA-N 446.532 3.914 0 50 IHAA C[C@]1(C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)Cc2ccccc2C(=O)O1 726538445 VCCUALNBOCOYJE-MZNJEOGPSA-N 435.455 3.754 0 50 IHAA C[C@@H](NC(=O)c1cnc2ncc(Br)cc2c1)c1ccc(N2CCOC2=O)cc1 780479313 DGKBVZPFQSYIEU-GFCCVEGCSA-N 441.285 3.840 0 50 IHAA O=C(O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)C2CCN(CC(F)(F)F)CC2)CC1 1875253119 KIIWYTNVFJYHOK-LJQANCHMSA-N 444.469 3.897 0 50 IHAA Cn1cc(C(=O)NS(=O)(=O)[C@@H](Cc2ccccc2)c2ccccc2)c(-c2ccncc2)n1 1875255125 LYIWRXBHWVPCCO-QFIPXVFZSA-N 446.532 3.526 0 50 IHAA Cc1nnnn1-c1cc(C(=O)Nc2cccc(Oc3cnccn3)c2)cc(C(F)(F)F)c1 2325726880 YJUPMXPKUKRAFS-UHFFFAOYSA-N 441.373 3.824 0 50 IHAA CCc1cnc(C)nc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1[C@H]2Cc1cccc(OC)c1 2356161314 PHGFHQZLPNUNDZ-DPLHUUCSSA-N 430.552 3.925 0 50 IHAA Cc1cccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)c1 634503 LCUVSTFIRXFLIX-UHFFFAOYSA-N 426.929 3.726 0 50 IHAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Br)cc1)S(C)(=O)=O 786706 DANZGUAZWCCMFZ-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA COc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)c(OC)c1 881891 HSQGPQCOMJAAMU-UHFFFAOYSA-N 425.304 3.602 0 50 IHAA CCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc1N 887595 LZUIBSIZKSJKTC-UHFFFAOYSA-N 434.827 3.639 0 50 IHAA COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1 1070797 QITYXUJWOGEUQT-FQEVSTJZSA-N 437.496 3.604 0 50 IHAA CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1114765 HCBZWOWAMQLZKX-UHFFFAOYSA-N 434.867 3.802 0 50 IHAA CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1 1166845 FPENMLBUSLNFHA-ZDUSSCGKSA-N 441.347 3.641 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 1171041 RWVRTWJNSVQERX-UHFFFAOYSA-N 444.940 3.860 0 50 IHAA Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)ccc12 2550113 BDAWXYPXXHNZFN-LBPRGKRZSA-N 426.494 3.547 0 50 IHAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)CSc2ccncc2)C1 11936976 PRMBHELMPAICBP-QHCPKHFHSA-N 428.554 3.597 0 50 IHAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cn2ccc(C)n2)O3)s1 12080115 AGOIQHQRUMXVBE-INIZCTEOSA-N 429.929 3.896 0 50 IHAA CC(C)(O)C(=O)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12242312 PFEKHAQXLUFBDP-QGZVFWFLSA-N 425.451 3.841 0 50 IHAA COc1cccc(CNc2ncnc3sc(C(=O)NC[C@@H]4CCCO4)c(C)c23)c1OC 12281295 MBOIXLGLQSRBST-HNNXBMFYSA-N 442.541 3.538 0 50 IHAA CCCCn1c(CN(C)Cc2cnn(-c3ccccc3C)c2)cnc1S(=O)(=O)CC 12316360 OCXZXHXZZLYMPB-UHFFFAOYSA-N 429.590 3.603 0 50 IHAA COc1ccc(CNCCCc2cccnc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12434846 PERIIMWQPZOLHK-VWLOTQADSA-N 449.595 3.684 0 50 IHAA CCn1cc(C(=O)N2CCC(Oc3ccc(C(=O)NCCc4ccccc4)cc3)CC2)cn1 12439551 JTHHOXBJEMHIDE-UHFFFAOYSA-N 446.551 3.559 0 50 IHAA O=C1CN(Cc2ccc(F)cc2F)C[C@@H](OCc2cccnc2)CN1C1CCCCC1 14740805 MJWPMKIMSPPPEN-JOCHJYFZSA-N 429.511 3.922 0 50 IHAA CCc1nccn1CCC(=O)N1CCC[C@H](CCC(=O)Nc2ccc(OC)cc2C)C1 15070991 GJAJATFKUYJFMV-LJQANCHMSA-N 426.561 3.810 0 50 IHAA CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)c(OCC)cc2Br)NC(=O)N1 16448767 JWCQQSQMRKOZNI-KRWDZBQOSA-N 441.322 3.828 0 50 IHAA COc1ccc(CN2CCN(C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 20066051 WXIZYRMWFYFBOF-QFIPXVFZSA-N 429.564 3.982 0 50 IHAA CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25691581 GLTFEOBFYYHUIV-FCHUYYIVSA-N 438.524 3.672 0 50 IHAA CNC(=O)[C@@H]1C[C@@H](NCc2cccc(Oc3ccccc3)c2)CN1C1Cc2ccccc2C1 32509011 XLOPMWOJVRAOFI-KCWPFWIISA-N 441.575 3.925 0 50 IHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCCc1ccccn1 299758409 MUPUXWYFGLLNQV-OAQYLSRUSA-N 444.535 3.646 0 50 IHAA C[C@H](NC(=O)c1cc(Br)cnc1OCC1CC1)c1ccc2c(c1)CC(=O)N2C 796114495 LAXXZSQKVHYBEE-LBPRGKRZSA-N 444.329 3.643 0 50 IHAA O=C(CCSc1ccc2c(c1)OCCO2)N[C@H]1CCCN(Cc2ccccc2F)C1 828012966 CDOPORPVURPMHC-SFHVURJKSA-N 430.545 3.860 0 50 IHAA O=C(c1cccn2cnnc12)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857705719 SHMKFJMWEDPTFT-QFIPXVFZSA-N 447.583 3.831 0 50 IHAA CC(C)(C)OC(=O)c1cc2c(NC[C@@H](c3cccc(F)c3)N3CCOCC3)ncnc2[nH]1 1875337314 WVMWDXJCFDXENK-IBGZPJMESA-N 441.507 3.538 0 50 IHAA Cc1cc(S(=O)(=O)NC(=O)/C=C/c2cccc3cccnc23)sc1Br 2325748887 JVZGKEGZZNUJKQ-BQYQJAHWSA-N 437.340 3.886 0 50 IHAA CCC1(C(=O)N2CCC([S@@](C)(=O)=NC(=O)c3csc4cc(C)ccc34)CC2)COC1 2332238542 BPXPBYBRTKQPKS-SSEXGKCCSA-N 448.610 3.865 0 50 IHAA O=C(NCc1ccc2c(c1)OCO2)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 813596 QDKWQOVHUQNINE-QHCPKHFHSA-N 436.489 3.713 0 50 IHAA aggregator COc1ccc(NC(=S)N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1OC 2951989 ADSCIOFMDNPRCP-AWEZNQCLSA-N 442.796 3.849 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc2F)cc1 2970904 GBHSXJKRGOCIAB-UHFFFAOYSA-N 438.524 3.914 0 50 IHAA COc1ccc(NC(=O)c2c(NC(=O)CNC(C)(C)C)sc3c2CCC3)c(OC)c1 3001186 PHTWGWSDSHRIHN-UHFFFAOYSA-N 431.558 3.833 0 50 IHAA COc1ccc(C(=O)COC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1 4670423 SZBIMARYEXFDCY-TVHGACNRSA-N 427.541 3.778 0 50 IHAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)CCN2CCCO2)C1 11816571 GBKIKCUXBIIPOZ-HXUWFJFHSA-N 425.504 3.697 0 50 IHAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)CCc1ccccc1Cl)CC2 12246838 CHLAMCRGFKRTKL-HXUWFJFHSA-N 425.960 3.655 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc3nc(C)cc(C)n3n2)C1 12386728 XHVXPOKLEGFURF-XMMPIXPASA-N 438.503 3.513 0 50 IHAA CCOC(=O)c1sc(NC(=O)Cn2nc(C)c(Cl)c2C)c(C(=O)OCC)c1C 12413653 HLUQHLHKASLTPI-UHFFFAOYSA-N 427.910 3.515 0 50 IHAA Cc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)o1 14531253 NIDCXZSICRPGHF-UHFFFAOYSA-N 438.572 3.871 0 50 IHAA CC(=O)c1ccc(C(=O)N2CC(=O)N(CC(C)C)C[C@H](OCc3ccccc3F)C2)cc1 14531395 LFDNTMGKZRRKMU-QFIPXVFZSA-N 440.515 3.554 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(C(=O)/C=C/c3ccc(F)cc3F)C2)CC1 15068527 URCCVCVCEOACFP-RUJXFNLJSA-N 433.543 3.549 0 50 IHAA Cc1cccn2c(CN(C)C[C@@H]3CCCCO3)c(C(=O)N(C)CCc3ccccc3)nc12 15072213 BTZWDUNIPABVAZ-QFIPXVFZSA-N 434.584 3.958 0 50 IHAA Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCCc1ccccc1 15943874 IBXQMQDDPQVRJZ-UHFFFAOYSA-N 432.929 3.577 0 50 IHAA CCc1nn2c(nnc3c(=O)n(Cc4ccccc4OC)ccc32)c1-c1ccc(F)cc1 40391645 DKBJJYUIBBCZRI-UHFFFAOYSA-N 429.455 3.865 0 50 IHAA O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12)c1ccccc1 100742712 POFLBRDUUZVHIQ-FPOVZHCZSA-N 429.863 3.957 0 50 IHAA aggregator CCNC(=O)N(C)c1cccc(NC(=O)CCC(=O)N2CCSc3ccccc32)c1 225432218 IMTZPTVCJKUFKZ-UHFFFAOYSA-N 426.542 3.710 0 50 IHAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 226888107 NWCVKNREMOYHHI-YTFSRNRJSA-N 430.460 3.755 0 50 IHAA C[C@@H]1CN([C@H](CNC(=O)C2=NO[C@@H](c3ccccc3)C2)c2c(F)cccc2Cl)CCO1 252458357 BTDBEUWKXACCRQ-IPHXSNPTSA-N 445.922 3.875 0 50 IHAA COc1ccccc1C1=NN(C(=O)c2ccco2)[C@H](c2ccccc2NS(C)(=O)=O)C1 252503533 VESKGZDOYHDQKM-IBGZPJMESA-N 439.493 3.651 0 50 IHAA Cc1cccn2cc(CN3C(=O)CC[C@H]3CCNCc3cc4c(cc3Cl)OCO4)nc12 299763965 ZOHPRKMUUYZIKV-SFHVURJKSA-N 440.931 3.696 0 50 IHAA O=C(O)c1ccc2c(c1)CN(C(=O)c1cccc(NC(=O)[C@H]3Cc4ccccc4O3)c1)CC2 431795002 CZIGUUNXCLPIBT-HSZRJFAPSA-N 442.471 3.526 0 50 IHAA Cc1ccnc(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)Nc3ccc(Br)cc32)c1 488211352 OSTBASKRNWBUEZ-OAHLLOKOSA-N 440.301 3.711 0 50 IHAA C[C@@]1(C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)Cc2ccccc2C(=O)O1 726538448 VCCUALNBOCOYJE-OSPHWJPCSA-N 435.455 3.754 0 50 IHAA Cc1c(C(=O)N2C[C@H](Cc3ccccn3)[C@@H](O)C2)c(-c2ccccc2)nn1-c1ccccc1 1616077013 XGAIUJJAMXMZSY-URXFXBBRSA-N 438.531 3.918 0 50 IHAA COc1ccccc1C(=O)N/C(=C/c1ccc(F)cc1)C(=O)Nc1cccc(C(=O)O)c1 657718 ITMAVTKBNCFQEP-DEDYPNTBSA-N 434.423 3.942 0 50 IHAA CC(C)C[C@@H](C(=O)O)N1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O 2545950 MPIWMZZNSZSFPD-VXKWHMMOSA-N 436.508 3.625 0 50 IHAA CCOC(=O)[C@@H]1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)[C@H]2c2ccccc2)C1 8017912 LRMBMBPGFKLKDE-YKSBVNFPSA-N 446.551 3.998 0 50 IHAA CCc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3F)n2C)cc1 9262775 BORNGMBRPLHXCG-UHFFFAOYSA-N 441.532 3.819 0 50 IHAA O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 10742312 RXDOEYAJPIIHBZ-GOSISDBHSA-N 429.923 3.680 0 50 IHAA CC(=O)c1ccc(-c2nnc(CCC(=O)N3CCN(c4ccc(C)cc4)C[C@H]3C)o2)s1 11938569 IGHOYYOHWNEEBR-MRXNPFEDSA-N 438.553 3.979 0 50 IHAA Cn1c(SCCN2CCCCC2)nnc1C1CCN(Cc2ccc3c(c2)OCO3)CC1 12279501 WWCAPSNCMVPXMW-UHFFFAOYSA-N 443.617 3.501 0 50 IHAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(C(=O)N2CCCC2)CC1 12300222 LNYWFUKDXIBAIQ-UHFFFAOYSA-N 431.920 3.867 0 50 IHAA CC(C)N1CCC(N2CCN(Cc3ccc(OC4CCCC4)cc3)C[C@H]2CCO)CC1 104469274 ZAFFDEJQLXOYHV-XMMPIXPASA-N 429.649 3.749 0 50 IHAA COc1ccc(CC(=O)N2CCCN(c3cc(-c4ccc(C)c(C)c4)n[nH]3)CC2)cc1OC 169753111 HMHBCGQMXROPQR-UHFFFAOYSA-N 448.567 3.992 0 50 IHAA Cc1ccccc1N1CCN(C(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)CC1 169780753 AWSDHXYJMUJPBR-XMMPIXPASA-N 432.568 3.750 0 50 IHAA COc1ccccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@H](c2cccc(F)c2)C1 170625893 XDKUHSFUKFRIRN-NRFANRHFSA-N 425.485 3.837 0 50 IHAA CCC[C@@H]1CCc2nc(NC(=O)[C@](C)(O)Cn3ccc4sccc4c3=O)sc2C1 225443520 JCRSPHFXJZBRLU-LRTDBIEQSA-N 431.583 3.814 0 50 IHAA CC(=O)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239229115 USQQQIOFMAIXEB-BECHRVIWSA-N 427.456 3.666 0 50 IHAA C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](C[C@H](O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O 253380224 IUKLSMSEHKDIIP-XVTCLIQQSA-N 431.661 3.678 0 50 IHAA biogenic O=C(Nc1ccc(I)cn1)c1ccc(-c2noc(C(F)F)n2)cc1 253417744 HCFZQKJFVCPCFF-UHFFFAOYSA-N 442.163 3.926 0 50 IHAA C[C@@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCOCC1)c1cc2ccccc2s1 463207835 VOSVWKQLAWMJQI-YLJYHZDGSA-N 437.565 3.732 0 50 IHAA O=S(=O)(c1ccccc1)N(C1CC1)C1CCN(Cc2ccc(-c3cc[nH]n3)s2)CC1 828388619 NQJYGTGRVZIYKX-UHFFFAOYSA-N 442.610 3.956 0 50 IHAA Cc1[nH]nc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)c1-c1ccc2c(c1)OCCO2 1324168626 LTGZOZBBNJAHFR-UHFFFAOYSA-N 442.479 3.867 0 50 IHAA CN(C)C[C@@H](CNC(=O)C[C@H](NC(=O)c1ccc(O)cc1)c1ccccc1)c1ccccc1 2325748045 HFOWROKYFSTFKB-NOZRDPDXSA-N 445.563 3.715 0 50 IHAA O=C1C=C(N2CCO[C@H](c3cc(F)c(Cl)cc3Cl)C2)C(=O)N1Cc1ccccc1 2325862933 OEYYBWKFQKYQRP-IBGZPJMESA-N 435.282 3.959 0 50 IHAA O=C(Nc1ccc(I)cc1C(=O)N1CCCC1)c1ccc(F)cc1 2825708 KGFCMVBXOVMHCP-UHFFFAOYSA-N 438.240 3.919 0 50 IHAA CCCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 11910497 BKDQEMRSRXKORD-BWKNWUBXSA-N 444.547 3.573 0 50 IHAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1ccccc1N1CCOCC1 11932984 DJVKNALHXXSGNU-UHFFFAOYSA-N 439.575 3.689 0 50 IHAA CC[C@H](Nc1ncnc2sc(C(=O)N3CCN(C=O)CC3)c(C)c12)c1cccs1 12038437 RJNXRGHRHIHRBU-AWEZNQCLSA-N 429.571 3.539 0 50 IHAA CCOC(=O)N1CCC(N2C(=O)CC[C@H]2CCNCc2cccc(C(F)(F)F)c2)CC1 12511482 LGLQMXUQLQYDEV-SFHVURJKSA-N 441.494 3.797 0 50 IHAA Cc1nn(C)cc1/C=C1/N=C(SCC(=O)NCc2ccccc2)N(c2ccccc2)C1=O 13959456 GDUGBABVLCFCKF-FYJGNVAPSA-N 445.548 3.522 0 50 IHAA Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)sc2ncnc(NCCN(C)C)c12 14978501 JAMBFGXRQRNEKN-UHFFFAOYSA-N 437.491 3.922 0 50 IHAA CSc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1C(=O)N1CCCCC1 16651579 JRVXEUUGQBTEFF-UHFFFAOYSA-N 447.582 3.794 0 50 IHAA COc1cccc(CN2CCN([C@@H]3CCC(=O)N(Cc4cccc(F)c4)CC3)CC2)c1 20452788 YLIZMLADJMCGLB-HSZRJFAPSA-N 425.548 3.533 0 50 IHAA CO[C@@H]1CCCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1 55575748 GANDASARPSYVPU-HXUWFJFHSA-N 438.959 3.797 0 50 IHAA Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@@H](c1ccccc1OC(C)C)CC(=O)N2 65365501 SMMPKJJDKFLNFM-GOSISDBHSA-N 432.528 3.832 0 50 IHAA C[C@@H](NS(=O)(=O)c1ccc(Oc2cccc3cccnc23)cc1)C(=O)NC(C)(C)C 170613344 FTVZXCOKTHMQPM-OAHLLOKOSA-N 427.526 3.609 0 50 IHAA Cc1c(Cl)cccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)C(F)(F)F 245312348 UOFDCAXNIFHUFR-XTPYWUFDSA-N 438.833 3.554 0 50 IHAA C=CC(=O)N[C@@H]1CCCO[C@@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1 1875383319 ORLIGENCSZBUTM-XMSQKQJNSA-N 443.931 3.697 0 50 IHAA CCN1CCN(c2cc(CNc3ccnc4cc(Br)cnc34)ccn2)CC1 2325740525 STQYITOHQZNVIB-UHFFFAOYSA-N 427.350 3.541 0 50 IHAA CN1CCc2cc(-c3nc(C(=O)NC[C@@H]4CC(=O)N(Cc5ccccc5)C4)cs3)ccc21 2325741600 NHEJJPYEIGERRL-SFHVURJKSA-N 446.576 3.581 0 50 IHAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO[C@@H]3CCCC[C@@H]13)C(=O)OC2 2325861615 VHAMARVTINNJHB-YMTIGLRYSA-N 443.540 3.722 0 50 IHAA C[S@](=O)(=NC(=O)[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)C1CCN(C(=O)c2ccc(F)cc2)CC1 2332238948 QZLKSTJBVYQSGL-GCOYASRNSA-N 440.540 3.641 0 50 IHAA COc1ccc(CCNC(=O)CSc2nc3ccc(NC(C)=O)cc3s2)cc1OC 660360 QAUYDXAOLJDNKD-UHFFFAOYSA-N 445.566 3.723 0 50 IHAA COc1ccc(C)cc1N(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c1ccccc1 1173328 OBKJXNGRHVUUHD-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4ncccc4C)ccc3O2)c(OC)c1OC 12054537 RZRFDRKJIXPJBU-GOSISDBHSA-N 434.492 3.816 0 50 IHAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(CC)s2)CC1 12300146 DQTGFPRWRVCAJW-MRXNPFEDSA-N 429.604 3.604 0 50 IHAA COc1cccc(N2CCN([C@H]3CCC(=O)N(Cc4ccc(F)c(F)c4)CC3)CC2)c1 12573284 OCRPMKJZJUJUIB-IBGZPJMESA-N 429.511 3.677 0 50 IHAA CCN1CCC[C@@H]1CNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12586551 SBFHMYGIYNKXIQ-XMMPIXPASA-N 435.612 3.987 0 50 IHAA Cc1cccc(-c2ncc(CN3CCC[C@@H](CCC(=O)N(C)C4CCN(C)CC4)C3)cn2)c1 23145009 MZENPEUZBWFCOF-QFIPXVFZSA-N 449.643 3.997 0 50 IHAA Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCC[C@@H](c4ccn[nH]4)C3)cc2)c1 170618168 UXJRJCLZHMAVCB-LJQANCHMSA-N 439.537 3.814 0 50 IHAA Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(C2CCCCC2)C1=O)[C@@H]1CCCCN31 208133270 HNRZMLRLNGETIV-HFZDXXHNSA-N 446.551 3.856 0 50 IHAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247945907 QVQWILUXLJHDTC-CZYKHXBRSA-N 428.419 3.817 0 50 IHAA CC(C)Cc1ccc([C@@H](Nc2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)C(C)C)cc1 468715201 OFKJWMKTRBIQPS-QHCPKHFHSA-N 443.613 3.960 0 50 IHAA CC(C)c1cc2c(O)nc(CSCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)nc2s1 886025309 HYGYETZFYMPEBZ-SZNDQCEHSA-N 435.615 3.907 0 50 IHAA Cc1ccccc1[C@H]1C[C@H](NC(=O)C(=O)NCc2nccn2CCCc2ccccc2)C1 1875259145 SQORZPLRYXGZOL-HZCBDIJESA-N 430.552 3.503 0 50 IHAA O=C([C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C1(F)F)N1CCC([C@@H]2CCCN(c3ccncn3)CC2)CC1 1875338216 PXYMUQOIOHUJSH-CUNINHPHSA-N 430.543 3.859 0 50 IHAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1 8607679 PXXFOYMHNDPVKJ-HNNXBMFYSA-N 449.488 3.519 0 50 IHAA Cn1cc(CN2CCN(c3ncccn3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 55089570 IWUJNGBMTQSLIS-UHFFFAOYSA-N 426.524 3.992 0 50 IHAA Cc1ccc(C(=O)N2[C@H]3CCCC[C@H]3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 101487482 NECZLXZYJJPSMS-QHAWAJNXSA-N 439.943 3.929 0 50 IHAA CN1CCN(c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)CC1 67602220 KOECDDYQIDLFGZ-UHFFFAOYSA-N 426.992 3.943 0 50 IHAA COC(=O)CC[C@H]1CN(CC(c2ccccc2)c2ccccc2)CC[C@H]1N1CCOCC1 12038434 LKBYAPXSYRBZRB-AZGAKELHSA-N 436.596 3.794 0 50 IHAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3N2)cc1 884711 KJZRTLWCOAHVFA-AEFFLSMTSA-N 432.450 3.824 0 50 IHAA CC1CCN(C(=O)c2ccc(NS(=O)(=O)CCCOCc3ccccc3)cc2)CC1 328595887 IYDOZOYCOPLFJM-UHFFFAOYSA-N 430.570 3.907 0 50 IHAA O=C(c1ccn(COc2cccc(Cl)c2)n1)N1CCN(Cc2ccccc2F)CC1 20028696 GLSIDUSGLIBTPA-UHFFFAOYSA-N 428.895 3.670 0 50 IHAA NC(=O)c1ccc(NS(=O)(=O)Cc2cc(Cl)ccc2F)cc1N1CCCCC1 170617482 CTZLXKLJHGPFBC-UHFFFAOYSA-N 425.913 3.510 0 50 IHAA O=C(OCc1cc2c(cc1Br)OCCO2)c1cccc(N2CCOC2=O)c1 170649689 HCDCWZAALILXME-UHFFFAOYSA-N 434.242 3.534 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@H](NCCc1ccccn1)CC3 12245601 JYIRKAYNSBPUSM-LJQANCHMSA-N 434.540 3.730 0 50 IHAA O=Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cc1 12593047 CANIWYJRCUYEFG-UHFFFAOYSA-N 435.459 3.956 0 50 IHAA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2cc(OC)c(O)c(OC)c2)C[C@@]1(C)CO 12761597 RJBFNYQXOPAVHY-OUOWLKGYSA-N 448.991 3.987 0 50 IHAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(OCCN(C)C)cc3)C2)c(OC)c1 12762588 CYLIEGYCQGEHQM-HXUWFJFHSA-N 426.557 3.739 0 50 IHAA O=C(c1cn(Cc2ccc(Cl)cc2)nn1)N1CCC(O)(c2ccc(Cl)cc2)CC1 14949741 QMBNPEKXZCPHHH-UHFFFAOYSA-N 431.323 3.757 0 50 IHAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC[C@H]1CCCO1 14983472 DEOXZXFYDSVGBN-GOSISDBHSA-N 425.554 3.699 0 50 IHAA O=C(c1cccc(C(F)(F)F)c1)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1 169770368 KFCQWSRLRGEHFN-UHFFFAOYSA-N 448.420 3.797 0 50 IHAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O)c1cccs1 2874725 CWJDRJYSHRJXQF-UHFFFAOYSA-N 425.293 3.834 0 50 IHAA C[C@H](NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)[C@@H]1COc2ccccc21 1875253123 LGDOCXBBNLCIBM-YWZLYKJASA-N 431.517 3.641 0 50 IHAA CCc1nn(C)c(Cl)c1C(=O)N1CC[C@H](NC(=O)c2cccc3sncc23)[C@H](C)C1 1875326290 OUZWZGFQGOVUQM-WBMJQRKESA-N 445.976 3.526 0 50 IHAA CCC(C)(C)C(=O)N=[S@@]1(=O)CCCN(C(=O)C[C@H]2OCc3cc(Cl)ccc32)CC1 1875392433 BQYMFYOEDWDXLF-LDLUVENISA-N 440.993 3.965 0 50 IHAA CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC(=O)C45CC6CC(CC(C6)C4)C5)ccc(c23)C1 3806280 NOYWFOMURUDNSC-PSZKWNCASA-N 435.564 3.964 0 50 IHAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N[C@H]1CCCN(C2Cc3ccccc3C2)C1 12705453 PQHBGNOYRJKECW-QHCPKHFHSA-N 428.580 3.780 0 50 IHAA COc1cc(CNCCC2CCN(C)CC2)ccc1OC[C@H](O)CN1CCCCCCC1 14959733 XXHCVZDYJHWHCI-XMMPIXPASA-N 447.664 3.523 0 50 IHAA C=Cc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 14976934 ZRVPBAXWJAVJLI-QFIPXVFZSA-N 432.568 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434.540 3.888 0 50 IHAA COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(OC)c1 839744 DBMJXYNCYYLTLZ-UHFFFAOYSA-N 440.521 3.922 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)C)cc2)c1 4291151 IIHZTCNFOLAISD-UHFFFAOYSA-N 434.558 3.867 0 50 IHAA CC(C)c1nc2cccnc2n1C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 11839149 SFLFNQRBTXFEPU-UHFFFAOYSA-N 442.570 3.585 0 50 IHAA O=C(CCc1ccc2c(c1)OCO2)NC[C@@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1 12021698 WHYDGWWQUMYCDH-KRWDZBQOSA-N 437.883 3.578 0 50 IHAA Cc1cc(C)c(CN2CCC[C@@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c(-n2cccn2)c1 12459722 LFLTWMDKJNMFTP-FQEVSTJZSA-N 446.551 3.860 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2ccc(OC)c(Cn3cncn3)c2)C1 14952771 OMVPDXYGXRGOAM-SANMLTNESA-N 448.567 3.723 0 50 IHAA Cc1ccc(CNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 16292394 SPFLNLYPPIRUEN-UHFFFAOYSA-N 438.549 3.656 0 50 IHAA CCNC(=O)[C@@H]1C[C@H](NCc2cc(OC)cc(OC)c2)CN1Cc1cccc2ccccc12 39557895 QHGYDBCPZFQMAM-NVQXNPDNSA-N 447.579 3.726 0 50 IHAA 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3.686 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)o1 668331 NZMUKOZYCRSZOS-UHFFFAOYSA-N 428.289 3.552 0 50 IHAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1OC 672514 SOWVRVOCMZOUNK-UHFFFAOYSA-N 448.541 3.529 0 50 IHAA CCOc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1 2239123 ZRKUXBWFMBPENX-UHFFFAOYSA-N 430.556 3.924 0 50 IHAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C(=O)c2scc3c2OCCO3)C1 12712646 BXPHUTNWXCYGGO-QHCPKHFHSA-N 445.537 3.774 0 50 IHAA O=C1CN(Cc2cccc3nccnc23)C[C@H](OCc2cccnc2)CN1C1CCCCC1 14533931 MITPGFWVBYAMTI-QHCPKHFHSA-N 445.567 3.587 0 50 IHAA COc1cccc(N2C[C@@H]3C[C@@H](C4=Cc5cc(OC)ccc5OC4)N4CCC[C@@]34C2=O)c1 14968646 CUIXMALJMCEFNR-CZZAQMAHSA-N 432.520 3.750 0 50 IHAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)CN2CCCCC2=O)C1 15080366 JEZHZZFJTQESRM-HXUWFJFHSA-N 437.515 3.682 0 50 IHAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2cc(C)ccc2C(C)C)c1 16487857 TUAPUXWSARXQSP-UHFFFAOYSA-N 439.556 3.674 0 50 IHAA COc1ccc(-c2nnsc2C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 36355044 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CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)CSc2ccncc2)C1 11936975 PRMBHELMPAICBP-HSZRJFAPSA-N 428.554 3.597 0 50 IHAA C/C(=C\c1ccccc1)CN1CCc2nnc([C@@H](NC(=O)c3ccccn3)C(C)C)n2CC1 12055205 QXAMPUZGJJTYOK-ARHOYUFESA-N 444.583 3.762 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3cnn(-c4ccc(F)cc4)c3)C2)CC1 12072883 NIZQJCSUMWPVPF-HXUWFJFHSA-N 441.595 3.556 0 50 IHAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N(C)CCc2ccccc2)c1 12245146 HZKCAGUWDSEVOA-UHFFFAOYSA-N 431.536 3.674 0 50 IHAA CN1CCC(N2CCC[C@@H](NC(=O)c3cccc4c3C(=O)c3cc(Cl)ccc3-4)C2)CC1 12594843 MVVUBVPCFJMPAZ-QGZVFWFLSA-N 437.971 3.840 0 50 IHAA Cc1cc(C)c(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3ccccc3)C2)[nH]1 14882214 OPGAXCJCUSWFPQ-MDZDMXLPSA-N 428.536 3.863 0 50 IHAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(F)ccc3F)n2)ccc1C 16625402 XWUSXVQBWCYJTO-ZDUSSCGKSA-N 426.423 3.655 0 50 IHAA CCOC(=O)c1cnn(-c2ccc(C)cc2C)c1CNCc1cnn(-c2ccccc2)n1 20778430 YYDHURDRSPTMIE-UHFFFAOYSA-N 430.512 3.536 0 50 IHAA 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CCCc1noc2nc(C3CC3)cc(C(=O)N(CC(=O)O)Cc3cnc(CC)s3)c12 1875348771 CEGFTIIOCMMERA-UHFFFAOYSA-N 428.514 3.799 0 50 IHAA Cc1cccnc1C(F)(F)C(=O)N(Cc1ccccn1)c1ccc(N2CCOCC2)cc1 2325743672 CPGUQXVTMKVHBQ-UHFFFAOYSA-N 438.478 3.947 0 50 IHAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccnc1 1078390 VKWPILKTHLHRPZ-QFIPXVFZSA-N 437.293 3.852 0 50 IHAA COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 1166224 SEWMUCCBKCKPKI-KRWDZBQOSA-N 444.553 3.562 0 50 IHAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)c(Cl)c1)c1ccccc1 3105093 WZOLLYHOWOEBTH-HNNXBMFYSA-N 448.928 3.668 0 50 IHAA Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccccn1 6154216 GDUYHENRGNXABY-UHFFFAOYSA-N 442.595 3.521 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 11879121 KEXRVOOCYCXZQR-CVDCTZTESA-N 442.600 3.907 0 50 IHAA COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3cccnc3)C2)cc(OC)c1 11936985 NDFYAUAJISXFNT-IBGZPJMESA-N 425.529 3.689 0 50 IHAA Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2ccsc2)CC(=O)N(Cc2cccnc2)C1=O 12041007 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COc1cccc(Cc2cnc(NC(=O)c3cnn4cc(Br)cnc34)s2)c1 769705786 NFULPXXRWSEMGT-UHFFFAOYSA-N 444.314 3.800 0 50 IHAA CS(=O)(=O)Cc1ccc(N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)nc1 1704310832 UPRSHJGEJVMALA-DEOSSOPVSA-N 434.565 3.568 0 50 IHAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCc2ccc(OC)cc2)cc1 636712 WFHLBVKAICZZKL-UHFFFAOYSA-N 437.492 3.855 0 50 IHAA CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(C)cc2)cc1 803350 FDJCZAAMPJEUPQ-UHFFFAOYSA-N 430.551 3.822 0 50 IHAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)sc2c1CCCC2 951876 AQDQIUZAGKIBPL-UHFFFAOYSA-N 445.566 3.831 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccccc2Cl)cc1 1014091 NTYOIIPHEWXAJG-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(C)cc2)cc1 1123029 CBQOBFYTTRQDAF-UHFFFAOYSA-N 430.570 3.848 0 50 IHAA COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cc(OC)ccc1OC 1140649 XMXJHJXFLZFTAT-UHFFFAOYSA-N 445.418 3.700 0 50 IHAA CCOc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 1167540 SVSYYZLFVCNHFC-ZDUSSCGKSA-N 426.922 3.541 0 50 IHAA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C1CCCCC1 2264954 IXPYPUSWCUVHEF-UHFFFAOYSA-N 425.554 3.862 0 50 IHAA Cc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccc(F)cc3)c2C)cc1 8830341 QGMWGFSCUCAHKN-UHFFFAOYSA-N 433.530 3.717 0 50 IHAA COCc1ccc(C(=O)N2CCC[C@@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)o1 11878957 LJXKTQSJOFHHAD-INIZCTEOSA-N 430.501 3.714 0 50 IHAA Cc1[nH]c2ccccc2c1CN1CCC([C@]2(CCc3ccccc3)NC(=O)NC2=O)CC1 12040641 AZAILIVAOOYECV-SANMLTNESA-N 430.552 3.899 0 50 IHAA O=C(CC1CCCC1)NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F 12151851 KXSLLNKYKVXWOT-KRWDZBQOSA-N 432.565 3.917 0 50 IHAA CCCCn1c(CN2CCC([C@H](O)CC)CC2)cnc1S(=O)(=O)CCCC(C)C 12201158 AATNAKRFVPGDMM-OAQYLSRUSA-N 427.655 3.876 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1 15066459 PHHNHTVYNNNZAQ-DEOSSOPVSA-N 443.565 3.774 0 50 IHAA COc1ccc(-c2noc(CN(Cc3c(C)nn(C)c3C)C(C)C)n2)c(OC)c1OC 19794779 WJLCWBAERDDAGG-UHFFFAOYSA-N 429.521 3.523 0 50 IHAA CC(=O)O[C@@H]1[C@H](c2ccoc(=O)c2)[C@]2(C)CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]43C)[C@]23O[C@H]13 26976831 BNZAGRNEEMGADQ-PIIRHEABSA-N 442.552 3.800 0 50 IHAA CC(C)c1ccc([C@@H](NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)C(C)C)cc1 170613487 WTPRDCXICULYEX-QFIPXVFZSA-N 427.570 3.752 0 50 IHAA C[C@H](O)CN1CCC(CN(C)C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1 221824888 NERBRKIFTSIMGM-RMSHUQCMSA-N 441.454 3.662 0 50 IHAA C[C@@H]1CN(c2nc3ccccc3nc2N2CCC[C@@H](c3nnc4ccccn34)C2)C[C@@H](C)O1 301882091 MPTDVXZAQGYNEK-GUDVDZBRSA-N 443.555 3.670 0 50 IHAA Cc1cc(C(=O)NC[C@@H](c2ccccc2)N2CCc3sccc3C2)n2nc(C)cc2n1 917170971 KAAUWSDTSTZMAN-NRFANRHFSA-N 431.565 3.937 0 50 IHAA C[C@@H](Oc1ccc(F)cc1Cl)C(=O)Nc1cccc(CN2CCC[C@@H](C(N)=O)C2)c1 1875258040 BBLRZTRDAWOHEQ-GDBMZVCRSA-N 433.911 3.582 0 50 IHAA O=C([C@@H]1C[C@H]1c1ccc(Br)cc1)N1CCCN(Cc2ccccc2)S1(=O)=O 2325819827 RCHIPJHIIQQUEE-RBUKOAKNSA-N 449.370 3.532 0 50 IHAA O=C(COc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 1211814 RCVKPERXWXTZSO-QGZVFWFLSA-N 443.219 3.715 0 50 IHAA Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)c1C 6768352 ZJTVHARAPPLVBB-UHFFFAOYSA-N 430.570 3.874 0 50 IHAA O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1sc2ccccc2c1Cl 9715589 ISOONBWHOUDBBS-UHFFFAOYSA-N 436.942 3.828 0 50 IHAA CN(C)CCN(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C(=O)CC1CCCC1 12040523 FELSAULYWLLWEZ-UHFFFAOYSA-N 426.561 3.500 0 50 IHAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)C1 12218950 SLSHNPASUAGRFB-GOSISDBHSA-N 438.601 3.872 0 50 IHAA CCCn1cc(CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)c(C)n1 23192549 BZKZYKSXEJYMDQ-UHFFFAOYSA-N 440.588 3.890 0 50 IHAA CCN(CCCOC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)CC(F)(F)F 170597480 HOACAZYPLLGYDL-UHFFFAOYSA-N 447.457 3.876 0 50 IHAA Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N(C)CCCn1cccn1 1506400974 HKKXYLFEHAUQQY-UHFFFAOYSA-N 434.465 3.638 0 50 IHAA CN(C)C(=O)CCC(=O)N1CCC2(CC1)OCCc1cc(OC3CCCCC3)ccc12 1857676928 MPYCQEBPQTZUTF-UHFFFAOYSA-N 428.573 3.657 0 50 IHAA Cc1ccc(C[C@H](CNC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)cc1 1875263044 CQYKUYWFAADVNT-DNQXCXABSA-N 444.531 3.916 0 50 IHAA COc1ccc(OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 829743 UAACSBSZRODFGA-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA COc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc(OC)c1OC 874133 DZZZQXUNJJDXFW-UHFFFAOYSA-N 448.932 3.892 0 50 IHAA Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1C 1177135 YXEAJUDGEHRSSL-HSZRJFAPSA-N 441.483 3.937 0 50 IHAA C[C@]1(C(=O)c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 4542979 CBDNGZBGXXDVRS-OJXRJRMYSA-N 435.483 3.838 0 50 IHAA CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 4764089 YYSYPZWUKZYOPJ-NQIIRXRSSA-N 426.513 3.576 0 50 IHAA OC1CCN(Cc2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)CC1 12031554 YPSSFOZPKHCDND-UHFFFAOYSA-N 446.551 3.620 0 50 IHAA CC(C)C[C@]1(C2CCN(Cc3cccnc3)CC2)NC(=O)N(CCc2cccs2)C1=O 12099949 WYLITNMTOCHAEF-XMMPIXPASA-N 440.613 3.935 0 50 IHAA CCN1C(=O)C[C@@](CC(=O)N(C)Cc2cc(-c3ccccc3)on2)(c2ccccc2C)C1=O 12164721 TWTKUKVDTCAUGX-SANMLTNESA-N 445.519 3.715 0 50 IHAA Cn1c(CCNC(=O)C2(c3ccc(Cl)cc3)CCC2)nnc1SC[C@H]1CCCO1 12217496 WMQQDHUMFRNYMK-QGZVFWFLSA-N 434.993 3.520 0 50 IHAA O=C1/C(=c2\sc3nc4ccccc4n3c2=O)c2ccccc2N1Cc1ccccc1F 13799771 PIKKTRFDKUIBIE-MRCUWXFGSA-N 427.460 3.513 0 50 IHAA Cc1cc(OCCN2CCN(Cc3ccccc3)CC2)ccc1I 20499994 FQGNATXHHIJEMC-UHFFFAOYSA-N 436.337 3.796 0 50 IHAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cccc(O)c2)CN1Cc1ccccc1 32561827 LGHIKXVZWBUHHB-OZXSUGGESA-N 447.554 3.623 0 50 IHAA COc1ccc2c(c1)NC(=O)[C@H]2CC(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1 102052427 GGKVVBUBRXIYGX-RXVVDRJESA-N 443.503 3.611 0 50 IHAA C[C@](O)(CNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F)c1ccc(F)cc1F 252515041 GEEZRRSRBUBAPW-CDXJDZJCSA-N 442.428 3.599 0 50 IHAA Cc1c(C(=O)N2C[C@@H](O)[C@H](Cc3ccccn3)C2)c(-c2ccccc2)nn1-c1ccccc1 1529092703 XGAIUJJAMXMZSY-ZJSXRUAMSA-N 438.531 3.918 0 50 IHAA CNC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2Cc1cc2c(cc1OC)OCCCO2 1704311235 AOHJLYOFUVSKET-PSUQPPDWSA-N 436.552 3.568 0 50 IHAA COc1cc(-c2nc(-c3ccccc3C(=O)O)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526540 LDYVZQDMUKUZHY-UHFFFAOYSA-N 434.404 3.790 0 50 IHAA Cc1nsnc1C(=O)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857699833 ZRSHXWOKVXWVML-HXUWFJFHSA-N 428.602 3.949 0 50 IHAA COC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCN(c2cccc(Cl)c2C)CC1 1875254187 UJNUNIDJZIXQRV-FQEVSTJZSA-N 429.948 3.654 0 50 IHAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)N[C@H](c1ccccc1OC(F)F)C(F)(F)F 1875330589 UQXNICSFRMVOPR-NQBHXWOUSA-N 439.381 3.856 0 50 IHAA O=C(N[C@H]1CCN(c2ccc(Cl)cc2Cl)C1)C(=O)N[C@@H]1CCc2ccc(F)cc21 2325725575 SJQFPGFGJUJPJZ-MAUKXSAKSA-N 436.314 3.631 0 50 IHAA Cc1cnn(C2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)CC2)c1 2325727892 AYDIOZMHMXXLOG-UHFFFAOYSA-N 442.516 3.609 0 50 IHAA Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 884721 GEYHFOJLPMQBCO-FUHWJXTLSA-N 432.450 3.858 0 50 IHAA COc1ccc(N2C(=O)C[C@@H](Nc3ccc(Cc4nc5ccccc5[nH]4)cc3)C2=O)cc1 1109359 QWFAKRHXYUNBOX-JOCHJYFZSA-N 426.476 3.906 0 50 IHAA Cc1ccccc1OCc1nc2ccccc2c(=O)n1NC(=O)C(Cl)(Cl)Cl 1167473 CBMRELGJVLSOET-UHFFFAOYSA-N 426.687 3.724 0 50 IHAA C[C@@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2 11881588 QHFDSGIEBYSPAJ-GOSISDBHSA-N 431.540 3.716 0 50 IHAA C[C@H](CNC(=O)c1ccncc1)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1 12207229 NWSBPOMQJIXBCM-OAQYLSRUSA-N 430.552 3.601 0 50 IHAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)CN(C)Cc2ccncc2)C1 12305254 AYMZPYNLFJRNHY-LJQANCHMSA-N 426.536 3.618 0 50 IHAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cccnc4)CC3)C2=O)cc1 14746715 QJKXRYSHKFMVOU-UHFFFAOYSA-N 436.556 3.545 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2cccs2)C1)N1CCN(Cc2ccccc2)CC1 15074582 OTGOITZSIWSVQR-NRFANRHFSA-N 425.598 3.725 0 50 IHAA Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 19908953 MVWWYUZPHVDEHS-XMMPIXPASA-N 430.548 3.788 0 50 IHAA Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)c1C 169772953 HSMUIWXJBAPOKP-CYBMUJFWSA-N 427.302 3.934 0 50 IHAA C[C@H](NCc1cc(Br)cc(Br)c1N)c1nnc2n1CCCC2 170596334 WOUZWQZZOZWTFB-VIFPVBQESA-N 429.160 3.572 0 50 IHAA O=C(CCCCCn1nnc2ccccc2c1=O)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 253413772 VQGMSODATXEYQM-JOCHJYFZSA-N 444.539 3.982 0 50 IHAA COC(=O)[C@H](CC(C)C)NC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(=O)cc(C)oc12 824159251 UQMSRYWIJFCXJE-SFHVURJKSA-N 441.480 3.616 0 50 IHAA biogenic O=C(NCc1ccc(-c2cc[nH]n2)cc1)c1ccc(=O)n(-c2cccc(Br)c2)c1 1875263520 NKBDWRIXOQIGGY-UHFFFAOYSA-N 449.308 3.920 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc2c(c1)OCCO2 2839710 MCRYSWCMCYRSEL-UHFFFAOYSA-N 438.505 3.530 0 50 IHAA CCOC(=O)c1c(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)sc(C)c1C 9358523 YQUUXBMQTLZANH-UHFFFAOYSA-N 436.489 3.930 0 50 IHAA COc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2CC(C)C)c(OC)c1 12152835 KKWBWBXOUZDQSS-UHFFFAOYSA-N 441.557 3.569 0 50 IHAA COc1ccc(CN2C[C@@H]3C[C@@H](c4cccn4-c4cccnc4)N4CCC[C@@]34C2=O)cc1 12448449 JOMGEZHOFNDBGJ-RJWMVNQGSA-N 428.536 3.819 0 50 IHAA CSC[C@@H](C)N1CCC2(CC1)C(=O)N(C1Cc3ccccc3C1)C(=O)N2CC(C)C 14740680 POTAUBNZOKARDF-GOSISDBHSA-N 429.630 3.660 0 50 IHAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N[C@H](C)Cc3ccsc3)c2=O)CC1 14973268 RGBZXLCNPDPEPC-QGZVFWFLSA-N 429.586 3.724 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)NCc3nc(C)cs3)CCC(=O)N2)c2ccccc12 15001941 UFGPUUWONMIXFI-XMMPIXPASA-N 437.565 3.901 0 50 IHAA Cc1cccc(-c2ncc(CN3CCC[C@H](CCC(=O)N(C)C4CCN(C)CC4)C3)cn2)c1 23145013 MZENPEUZBWFCOF-JOCHJYFZSA-N 449.643 3.997 0 50 IHAA O=C(NCCCc1ccccc1)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760343 OPOGQFDDYVMWBB-UHFFFAOYSA-N 440.547 3.786 0 50 IHAA CC[C@H](C)c1ccccc1OCC(=O)Nc1cnccc1N1CCN(C(=O)OC)CC1 253427735 OBCSEIBAHPQLJU-KRWDZBQOSA-N 426.517 3.501 0 50 IHAA COCc1c(C(=O)NCCc2ccncc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 299761964 CKRXIUSUDLONRP-UHFFFAOYSA-N 448.552 3.522 0 50 IHAA Cc1ccc(CNC(=O)c2nnc(CN3CCC[C@@H](Cc4ccc(O)cc4)C3)s2)cc1 1875317205 RQWNMZARFBRDAQ-FQEVSTJZSA-N 436.581 3.937 0 50 IHAA CC(C)n1nc(-c2ccccc2)cc1NC(=O)Cc1csc(S[C@@H](C)C(N)=O)n1 2325852409 DRGVQXWHLVYRMA-ZDUSSCGKSA-N 429.571 3.735 0 50 IHAA CCOc1ccccc1NC(=S)NC(=O)c1cccc(I)c1 678994 YQTPPWRZGAUNPK-UHFFFAOYSA-N 426.279 3.817 0 50 IHAA O=C(Nc1nc(NC(=O)c2ccccc2)nc(NC(=O)c2ccccc2)n1)c1ccccc1 1512284 HQUANQXUGDDCMT-UHFFFAOYSA-N 438.447 3.629 0 50 IHAA CCCCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1I 2757963 VVNRVVBIBBZNGU-MRXNPFEDSA-N 442.297 3.995 0 50 IHAA CCCCCNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 2856892 XXZAIZBCLKNFGH-UHFFFAOYSA-N 434.558 3.514 0 50 IHAA COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(Br)c2)cc1 8440552 RFFJGOJEJUPZMQ-SFHVURJKSA-N 431.286 3.829 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nc3c(C)c(Br)cnc3[nH]2)cc1 8583731 JEHBGPIUBMZYEI-UHFFFAOYSA-N 449.330 3.936 0 50 IHAA O=C1N[C@@H](CC(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccc(F)c(F)c3)C2)c2ccccc21 11789774 RYXGTXZXFKJKCG-VFNWGFHPSA-N 436.462 3.936 0 50 IHAA CCn1cc(CNC(=O)c2ccc(OC3CCN(C4CCCC4)CC3)c(OC)c2)cn1 11814329 NLLHGLKGPTZDNE-UHFFFAOYSA-N 426.561 3.627 0 50 IHAA O=C(NCCc1cccnc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12128427 PSTRYTYPFPPPDC-UHFFFAOYSA-N 436.519 3.673 0 50 IHAA COCc1nc2cccnc2n1C1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 12191135 FQAVWHPEDSCZTH-HNNXBMFYSA-N 428.920 3.862 0 50 IHAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCCc3cccnc3)c2C2CC2)n1 12243673 QSCOKEQPMOZOJP-UHFFFAOYSA-N 440.507 3.583 0 50 IHAA Cc1noc(C)c1S(=O)(=O)NC[C@@H](C)Oc1cccc(CN(C)Cc2ccsc2)c1 12456462 UTEXDPBWSYUYLB-OAHLLOKOSA-N 449.598 3.731 0 50 IHAA COc1cc(-c2nc(CN3CCN(c4cc(C)nc(C)c4)CC3)c(C)o2)cc2c1OCO2 15077837 QOBHKXDTXYPYJD-UHFFFAOYSA-N 436.512 3.721 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc(C(=O)Nc2ccccc2OC)c1C 16400377 BJKJKXHRRVLZJF-HNNXBMFYSA-N 432.498 3.612 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(F)cc2)cc1 16448165 COBJMKQBZBMKFK-UHFFFAOYSA-N 434.533 3.822 0 50 IHAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)c(OCC)cc2Br)NC(=O)N1 16448765 JWCQQSQMRKOZNI-QGZVFWFLSA-N 441.322 3.828 0 50 IHAA O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1nc(C2CCCCC2)no1 20509459 CKSUXBDSEFTLTP-UHFFFAOYSA-N 432.524 3.795 0 50 IHAA O=C(N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccc(Br)cc1 169754063 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CCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1cnn(Cc3ccccc3)c1)CC2 14745297 CQQKKRSAZSFSTG-UHFFFAOYSA-N 449.555 3.549 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](NCCc1cccnc1)CC3 14981238 OWKKHXTXBPIQQG-GOSISDBHSA-N 434.540 3.730 0 50 IHAA Cc1cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc(N2CCCCC2)n1 64799784 SIIXVPOUEYMSRK-UHFFFAOYSA-N 433.478 3.757 0 50 IHAA O=C1C[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 100148912 GVFAWVNSPIJDPQ-HXRGIAOBSA-N 443.469 3.668 0 50 IHAA COc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 100896285 LRZXJSHYAOFDMH-UHFFFAOYSA-N 429.519 3.854 0 50 IHAA Cc1ccc(-c2cnc(CCC(=O)N[C@@H]3CC(=O)N([C@H]4C[C@H]4c4ccccc4)C3)o2)cc1 252670718 LNIRKGOQIGTSCS-FSSWDIPSSA-N 429.520 3.856 0 50 IHAA COC(=O)c1cn(C[C@@H](c2ccc(F)cc2)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588090 OYPQDIATDZRQQE-SFHVURJKSA-N 430.439 3.915 0 50 IHAA Cc1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2nnc(-c4ccccc4)[nH]2)C3)nc1 299765346 AGBVTJSRLXYIHQ-LJQANCHMSA-N 425.492 3.505 0 50 IHAA O=C(Cn1nc(C(F)(F)F)c2cnccc21)NC1(c2ccc3c(c2)OCCO3)CCCC1 447778854 QZPOSKUMLZSMBK-UHFFFAOYSA-N 446.429 3.807 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 765178584 YLFGBYJFDPBQPS-QLWBXOBMSA-N 441.572 3.757 0 50 IHAA CCc1cccc(NC(=O)CCC(=O)N[C@H]2COC[C@@H]2Cc2ccnc3ccccc23)c1 1615734013 BJYMRNJTHPUFJC-RDPSFJRHSA-N 431.536 3.890 0 50 IHAA O=S(=O)(NC1=NCCC1)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391240 RKITZDZAZZFPTA-UHFFFAOYSA-N 435.431 3.863 0 50 IHAA Cc1nc2cc(C(=O)Nc3cccc(CS(=O)(=O)c4ccc(F)cc4F)c3)cnc2[nH]1 2325733644 ZZACCHQURRJIEW-UHFFFAOYSA-N 442.447 3.771 0 50 IHAA CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2)c(C(=O)OC)c1C 673355 PGRRUGLDCFVYDW-UHFFFAOYSA-N 438.933 3.996 0 50 IHAA CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 2828541 NXPFQYOEATXNML-UHFFFAOYSA-N 444.538 3.791 0 50 IHAA COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(CCc4ccccc4)C(=O)[C@]34CCCN14)CO2 11843030 MYKDAKUACWNMOS-DPPGTGKWSA-N 430.548 3.779 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2ccc(Sc3nncn3C)o2)C1 12075234 WSRFZMXQBKCPKA-HSZRJFAPSA-N 440.569 3.947 0 50 IHAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(Sc3nncn3C)o2)CC1 12431097 HXNLSNXREKKEDL-UHFFFAOYSA-N 440.569 3.947 0 50 IHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@H]2CCCc3ccccc32)c1=O 12450409 CTSQGBQCNXPDSF-DEOSSOPVSA-N 443.547 3.648 0 50 IHAA O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1 13895186 PROYNXVBTGKBIR-MFOYZWKCSA-N 431.853 3.723 0 50 IHAA COc1cc(SC)ccc1C(=O)Nc1cc(C)c(OCC(=O)N2CCOCC2)c(C)c1 15913856 PUXVOVLUVJDLGI-UHFFFAOYSA-N 444.553 3.524 0 50 IHAA COC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc2c1CC[C@H](C)C2 19643960 PCKFIIKIZCYNNC-AWEZNQCLSA-N 445.610 3.884 0 50 IHAA COCCN1CCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1 23358151 KUGQDJREVLTKSU-UHFFFAOYSA-N 438.547 3.759 0 50 IHAA CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@@H]1c1ccccc1 36358281 ZBOFSXWQFDNKRP-RPWUZVMVSA-N 437.503 3.876 0 50 IHAA O=S(=O)(CC1CC1)c1ncc(CN2CC=C(c3ccccc3)CC2)n1C[C@H]1CCCO1 55100461 CSASUQDGVCRBSB-HSZRJFAPSA-N 441.597 3.535 0 50 IHAA O=C(c1ccc(F)cc1F)N1CCC2(CC1)NC(c1ccc(Br)cc1)=NO2 169755046 SLYKDISKVQYORD-UHFFFAOYSA-N 436.256 3.641 0 50 IHAA CCN(CC)Cc1ccc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 170596687 BEKJBJSRSMKBFB-HSZRJFAPSA-N 429.992 3.985 0 50 IHAA O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1[N+](=O)[O-] 170620205 XQHJFELMXZHIHL-KRWDZBQOSA-N 446.257 3.900 0 50 IHAA Cc1cn(C(C)C)nc1NC(=O)C(=O)Nc1ccccc1CN(C)C(=O)c1cccs1 241446990 NQGDDNZDCHOYST-UHFFFAOYSA-N 439.541 3.683 0 50 IHAA O=C(NC[C@@H]1CCCN(C[C@@H](O)COc2cccc3[nH]ccc23)C1)OCc1ccccc1 796469495 WCYGMWKSLXXOMY-LEWJYISDSA-N 437.540 3.546 0 50 IHAA O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)[C@H](O)c2ccc(Cl)cc2F)CC1 813420790 NMTXGVFRGYVUAL-GOSISDBHSA-N 425.287 3.541 0 50 IHAA O=C(NC[C@@H](c1cccc(Cl)c1)N1CCOCC1)c1c(C2CC2)nc2sccn12 1875264460 VAQWASRZGQRTAU-KRWDZBQOSA-N 430.961 3.730 0 50 IHAA COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2NC(=O)c2ccco2)C(C)C)cc1 784738 UDXDJYPBCCWPAA-NRFANRHFSA-N 435.480 3.934 0 50 IHAA COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2C)cc1 1196902 IIUUXMZFCBEOOK-UHFFFAOYSA-N 440.477 3.755 0 50 IHAA COC(=O)c1c(NC(=O)CCCOc2ccccc2C)sc2c1[C@@H](C(=O)OC)CC2 1772515 ZYYPTDUSLBSKBM-AWEZNQCLSA-N 431.510 3.844 0 50 IHAA CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)c2ccccc2O1 9406032 MLICKRJYGNCCEM-HXUWFJFHSA-N 437.540 3.821 0 50 IHAA O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(Oc2ccccc2)cc1 9435525 PQAYESICRPUVCI-UHFFFAOYSA-N 430.464 3.976 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](C)Cc3cccnc3)CCC(=O)N2)c2ccccc12 12247506 OZYKBNVCYTZMGX-UZTOHYMASA-N 445.563 3.962 0 50 IHAA COCC[C@H]1CCCCN1Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C 12315118 LMOVAJNWXDOAOM-OAQYLSRUSA-N 433.618 3.904 0 50 IHAA CC(C)n1cc(C(=O)N(CCN(C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)cn1 12472899 GORUTORTTMGREQ-FQEVSTJZSA-N 429.584 3.519 0 50 IHAA C[C@@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 14882249 DSLCARDMFCIFDQ-LJQANCHMSA-N 444.583 3.692 0 50 IHAA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)NCCc3ccccc3)C2)cc1OC 15078961 UIXYGVNKNYJVGR-JOCHJYFZSA-N 425.573 3.595 0 50 IHAA CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccn3)c3nc4ccccc4n32)cc1 20103529 GPCLVCRWSFUZRI-QFIPXVFZSA-N 439.475 3.751 0 50 IHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)c2c1 20213149 RMJOESYRLXWRKA-UHFFFAOYSA-N 439.943 3.765 0 50 IHAA Cc1cc(NCCCN2CCOCC2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 21799177 REPNGSNYUXHFNO-UHFFFAOYSA-N 437.441 3.997 0 50 IHAA Cc1ccc(NC(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)c(Cl)c1 82230384 HHBLSDNXSXRMGU-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5ccc(O)c(C(=O)O)c5)o4)c(=O)n3c2c1 88365232 OMBMHKMLWIDTMY-GRSHGNNSSA-N 432.457 3.738 0 50 IHAA NC(=O)[C@H]1CCCN1Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 170617472 SKCLCBYXPBJEKR-HSZRJFAPSA-N 435.549 3.604 0 50 IHAA COc1ccc(OC)c(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 248130977 KFBNDKHZJHBIAG-MGZPOFJBSA-N 444.487 3.514 0 50 IHAA CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1)c1nccnc1C 328595339 RMTWWRKZRYORBC-CQSZACIVSA-N 436.965 3.526 0 50 IHAA O=C(CCn1c(=O)nc(O)c2ccccc21)N1Cc2ccccc2C[C@@H]1c1ccccc1 464217677 UBEUMXYUQFKWJN-HSZRJFAPSA-N 425.488 3.818 0 50 IHAA O=C(Cc1cc(Cl)cc(Br)c1)N[C@@H](CO)[C@@H](O)c1ccc(Cl)cc1 2325851410 YXGFSKVOVBQLEH-RDJZCZTQSA-N 433.129 3.509 0 50 IHAA O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 793004 ZSKYDDTXKZCVCZ-UHFFFAOYSA-N 449.743 3.920 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1 1150981 VARORDOPDJULLJ-UHFFFAOYSA-N 436.961 3.993 0 50 IHAA COCCCn1c(CN(C)Cc2sccc2C)cnc1S(=O)(=O)C1CCCC1 12300608 WLPOPIKMDKQEES-UHFFFAOYSA-N 425.620 3.638 0 50 IHAA Cc1ncsc1CCC(=O)N1CCC(n2nccc2NC(=O)Cc2ccccc2)CC1 12385821 CBWQRRONUGEJER-UHFFFAOYSA-N 437.569 3.626 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)CCN2CCCCO2)CC1 12711363 DHLIISCYKUZEIB-VWLOTQADSA-N 443.632 3.632 0 50 IHAA COc1ccc(C(=O)N(C)CC2CCN(CCc3ccccc3F)CC2)c(OC)c1OC 12711694 UVKXBEOVXQFGCO-UHFFFAOYSA-N 444.547 3.878 0 50 IHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN([C@@H](C)CSC)CC3)cc1 14752579 LXBMMYBYDKTINB-IBGZPJMESA-N 447.645 3.744 0 50 IHAA O=C1C[C@@H](C(=O)N2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc21 15008996 DSIXIIUANROHAJ-LJQANCHMSA-N 430.426 3.637 0 50 IHAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2OC)cc1 15767666 NNDNIZGHYVNSFH-LTGZKZEYSA-N 430.460 3.891 0 50 IHAA biogenic CC[C@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)Nc2cccc(C)c2)C1 17097013 RLORXDREZNPTOZ-AWEZNQCLSA-N 430.526 3.863 0 50 IHAA CC(C)OC(=O)c1c(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CCCC2 20607857 AQGQSLJJONOEMO-HUUCEWRRSA-N 446.569 3.696 0 50 IHAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccccc1 25691165 XBCAGYLUHKWBLO-UEXGIBASSA-N 426.513 3.576 0 50 IHAA CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cc(C)cc(C)c4)ccn3n2)cc1 169775906 HQLPLGVZGMILKB-UHFFFAOYSA-N 430.508 3.609 0 50 IHAA COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3nccn3-c3ccccc3)c2)cc1 170614299 BZJIWQKGFUTGHC-UHFFFAOYSA-N 448.504 3.934 0 50 IHAA COc1cc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2ccc(C)s2)c(OC)cc1Cl 220976459 DUWCUYSWSYIJHP-GOSISDBHSA-N 445.932 3.899 0 50 IHAA CCOc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239030805 CIWFEOSWQPEVPL-CSCWZEDUSA-N 428.488 3.895 0 50 IHAA CC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239212565 SYHZFNWVMRIJCN-BECHRVIWSA-N 427.456 3.666 0 50 IHAA O=C([C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1)N1CCC(c2nc3ccccc3o2)CC1 299758918 LSFXGBODCYSNAX-JOCHJYFZSA-N 433.464 3.650 0 50 IHAA Cc1cc(CN[C@@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)c(CN2CCN(C)CC2)c1 952873369 VPVRQXQOSUAQPU-NENXAUHQSA-N 425.661 3.860 0 50 IHAA CC1(C)CC[C@H](NC(=O)N2CCC[C@H](N3CCCS3(=O)=O)C2)[C@@H](c2ccccc2)C1 1313192920 ITHWURZEWXKSFO-HBMCJLEFSA-N 433.618 3.558 0 50 IHAA O=C1CO[C@@H](COc2ccc(F)cc2)CN1C1CCN(Cc2ccc(Cl)cc2)CC1 1857686700 CMVDMAQOJUQCEO-JOCHJYFZSA-N 432.923 3.750 0 50 IHAA Cc1nc(-c2cccc(C(=O)N3CCC[C@]4(CCc5c(O)nc(C6CC6)nc54)C3)c2)no1 1857706481 VFRVOQGVLZSMTN-DEOSSOPVSA-N 431.496 3.538 0 50 IHAA c1ccc(CCSCc2nnc3sc(COc4ccc5c(c4)OCO5)nn23)cc1 1857795475 MWEWPFUPQMIXNI-UHFFFAOYSA-N 426.523 3.969 0 50 IHAA O=C(NC[C@H](O)c1ccccc1C(F)(F)F)c1ncccc1-n1ncc2ccccc21 1875252232 DCBAQDJWXSYUAH-IBGZPJMESA-N 426.398 3.903 0 50 IHAA COc1ccc([S@@](=O)N2CCC[C@H]2C(=O)Nc2ccc(OCC(F)(F)F)cc2)cc1 1875313606 QQWSWJZZAZEHBT-YVGXBJCXSA-N 442.459 3.762 0 50 IHAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1162285 POYUURKSEGRBRI-UHFFFAOYSA-N 446.569 3.974 0 50 IHAA COc1cc(/C=c2\sc3nc4c(C)cc(C)cc4n3c2=O)cc(Br)c1O 2076864 GVKFYUUKRPNKQT-NVNXTCNLSA-N 431.311 3.550 0 50 IHAA CCCCOc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 2819386 YHFCZZIBKTVTLM-HNNXBMFYSA-N 443.363 3.602 0 50 IHAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 2881302 GGDNWKFISDCHLU-UHFFFAOYSA-N 445.504 3.627 0 50 IHAA O=C(CNC(=O)OCc1ccccc1)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 2998944 LKIUHDYNLAURBY-UHFFFAOYSA-N 427.840 3.767 0 50 IHAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCSCC4)c(C)c23)c1OC 11995836 WYEBUVVYPFXSHQ-UHFFFAOYSA-N 444.582 3.818 0 50 IHAA Cc1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2ccco2)n1 12210640 WOFUGWACRKVPIU-KRWDZBQOSA-N 428.374 3.659 0 50 IHAA COc1ccccc1CCc1nnc(CCC(=O)N2CCC(CN3CCCCC3)CC2)o1 12582566 XKZXADNSFMSDGL-UHFFFAOYSA-N 440.588 3.521 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1ccc(OC)cc1OC 12585817 UDXJNUNVDWFIJP-UHFFFAOYSA-N 444.547 3.844 0 50 IHAA O=c1c2cnc3nc(-c4ccncc4)nn3c2ccn1CCc1c[nH]c2ccc(Cl)cc12 13731596 KUBJPAWDGPKNHK-UHFFFAOYSA-N 441.882 3.879 0 50 IHAA Cc1nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc(-n2cnc(C)c2C)n1 82230463 SJKCQQWMOVWQQF-UHFFFAOYSA-N 444.461 3.569 0 50 IHAA CCCCCN1C(=O)NC(=O)[C@@]2(Cc3cc4cc(C)ccc4nc3N3CCCC[C@H]32)C1=O 208130797 KMGLCUSCTIDFPJ-CPJSRVTESA-N 434.540 3.713 0 50 IHAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NC[C@@H]1C[C@H]3C=C[C@H]1C3)C(=O)OC2 225408552 WWRIQEBNPBEGOP-UUJXRSEOSA-N 425.525 3.977 0 50 IHAA biogenic COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccc(C)cc2)c1 245226320 QJZWTKQQZUCRIR-FOZARLDVSA-N 442.515 3.661 0 50 IHAA Cc1cccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccccc2)c1C 245239230 GRSGMORQJVKUDN-BSZKWMGISA-N 426.516 3.961 0 50 IHAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(-c2ccc(Cl)cc2)cs1 253414876 YWHPZDLQXMFJMT-HNNXBMFYSA-N 426.885 3.543 0 50 IHAA biogenic C[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCCCC1=O 788617537 WBSOZOOJRYQAEV-QGZVFWFLSA-N 445.519 3.804 0 50 IHAA COc1ccc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c(Cl)c1OC 1857741510 WDBUTCVQYXYXGX-GWJPWWOOSA-N 428.916 3.632 0 50 IHAA O=C(Nc1ccccc1Cn1ccnc1)C(=O)N1CC[C@H]1c1cccc(Br)c1 2325732866 PPAVZUYTAUBDQR-IBGZPJMESA-N 439.313 3.606 0 50 IHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCC3)n2)cc1OC 919840 FPLGFAUCDWOGEK-UHFFFAOYSA-N 427.448 3.894 0 50 IHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 999547 IZYULJPASQYGFY-UHFFFAOYSA-N 432.406 3.631 0 50 IHAA COc1ccc(N(C(=O)COc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 1177275 CJIXBWWWARSVTD-UHFFFAOYSA-N 441.505 3.813 0 50 IHAA Cc1ccc(CONC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)cc1 2790016 PICFLQCSHATPQX-UHFFFAOYSA-N 443.352 3.948 0 50 IHAA CCOc1ccc(NC(=O)N2CCN(c3ccc(Nc4cccc(C)n4)nn3)CC2)cc1 11697248 IJSFBDQFUXPEPF-UHFFFAOYSA-N 433.516 3.676 0 50 IHAA COCc1c(C(=O)N(C)C[C@H](O)c2ccccc2)c(=O)cc(C)n1CCCc1ccccc1 11841548 MZFFTLWPQWIRJQ-VWLOTQADSA-N 448.563 3.742 0 50 IHAA O=C(NCc1ccccn1)C1CCN(C2CCN(Cc3cccc(Cl)c3)CC2)CC1 12435154 HIKDXLJCVXNTAX-UHFFFAOYSA-N 426.992 3.728 0 50 IHAA CCn1ncc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1C 12455805 SJGKQGVLANVULV-IBGZPJMESA-N 428.577 3.537 0 50 IHAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2N2CCOCC2)cc1 13153757 IELBPIQZIPCVHE-NHCUHLMSSA-N 447.535 3.764 0 50 IHAA COc1cc(-c2ccc(NC(=O)[C@@H]3CCCO3)c(OC)c2)ccc1NC(=O)[C@@H]1CCCO1 13967505 JNBCHAYFNOVUOZ-PMACEKPBSA-N 440.496 3.606 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)CCc2ccco2)C1)N1CCN(Cc2ccccc2)CC1 19537797 RTRVBCSASROHCL-QHCPKHFHSA-N 437.584 3.575 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)CC[C@@H]1N=C(O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 252506991 WEXKBKYARZFHRP-PAXLWEDBSA-N 433.512 3.876 0 50 IHAA Cc1nc(O)c(Br)cc1C(=O)N(Cc1ccccc1)C[C@@H](O)c1ccco1 797047709 RJRIXQFXGQAQPG-QGZVFWFLSA-N 431.286 3.827 0 50 IHAA Cc1ncc2c(n1)[C@@]1(CCCN(Cc3cc4ccccc4nc3N3CCOCC3)C1)CC2 1704315946 FVOQPIVDQOLQIR-SANMLTNESA-N 429.568 3.650 0 50 IHAA O=C(c1ccc2c(c1)OCO2)N1CCC2(CCc3c(O)nc(-c4ccccc4)nc32)CC1 1857724764 BRQYQLWGSZTYKG-UHFFFAOYSA-N 429.476 3.698 0 50 IHAA O=C(Cc1ccc(O)cc1)NC1CCN(Cc2cncc(OCc3ccccc3)c2)CC1 1875263190 NIWOIOZZUQKPDZ-UHFFFAOYSA-N 431.536 3.690 0 50 IHAA CC1(C)C[C@]1(CN1CCC(=O)N(CCn2c(=O)oc3ccccc32)C1=O)c1ccccc1 1875329361 RXEUYZLMRHCBSS-VWLOTQADSA-N 433.508 3.617 0 50 IHAA O=S(=O)(N1CCC(C(F)(F)F)CC1)N(CCc1ccccc1)Cc1cccnc1 1875329662 CALIVTOKZBCKQL-UHFFFAOYSA-N 427.492 3.645 0 50 IHAA Cc1ccc(-n2nc(Br)cc2C(=O)N=[S@@](C)(=O)c2ccc(N)cc2)cc1 2325876746 ACNVTRYMIIITKW-SANMLTNESA-N 433.331 3.823 0 50 IHAA Cc1cc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br 1172164 YDDGCUZRYLLPAN-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA O=C(Nc1cccc(N2CCC(NC[C@H]3COc4ccccc4O3)CC2)c1)c1cccnc1 11912767 ZWZHNXFHSTZZHB-QHCPKHFHSA-N 444.535 3.732 0 50 IHAA CO[C@@H](C(=O)N1CCc2c(cnc(C)c2CNC(=O)Cc2ccsc2)C1)c1ccccc1 12248172 AZBZFOSVZRWQIG-XMMPIXPASA-N 449.576 3.583 0 50 IHAA Cn1c(CCNC(=O)C2(c3ccc(Cl)cc3)CC2)nnc1SCc1ccccn1 12511994 ASZUHIXWYSUJAM-UHFFFAOYSA-N 427.961 3.546 0 50 IHAA CSC[C@H](C)N1CCC2(CC1)C(=O)N(CCCc1ccncc1)C(=O)N2CCC(C)C 14744762 KAUSXTLTHPNAPY-FQEVSTJZSA-N 446.661 3.911 0 50 IHAA CC[C@H](Nc1ncnc2sc(C(=O)N3CCCN(C=O)CC3)c(C)c12)c1cccs1 14971564 YNUPDDDUDHRYAT-HNNXBMFYSA-N 443.598 3.929 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3N3CCCN23)cc1 19169205 OXUAIQLLSKQZEX-OTWHNJEPSA-N 432.307 3.538 0 50 IHAA O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1cc(C(F)(F)F)ccc1Cl 20607333 DMFNOZGKHJYLRN-UHFFFAOYSA-N 447.804 3.893 0 50 IHAA COc1cc2c(cc1OC)CN([C@@H]1CCCN(Cc3cnn(-c4ccccc4)c3)C1)CC2 20909954 RHCKTJODJIEDFU-XMMPIXPASA-N 432.568 3.912 0 50 IHAA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1OC 39489687 VGFNABJRSOVLHS-LJQANCHMSA-N 441.528 3.603 0 50 IHAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230001922 APARKEVXSWZVIP-BHDDXSALSA-N 446.434 3.663 0 50 IHAA CCc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccccc2)cc1 239165234 NSUNHNZFLSVMNS-MRIDXKINSA-N 426.516 3.906 0 50 IHAA Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2cc(C)ccc2NS(C)(=O)=O)c1 461032037 CIPYVBRPXGMRQZ-UHFFFAOYSA-N 444.582 3.900 0 50 IHAA COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)c1 478539295 DRDNSAUKEILSIP-WWPVKYPJSA-N 434.517 3.564 0 50 IHAA COc1ccc([C@H](CNC(=O)c2ncc(C(N)=O)cc2Cl)c2c[nH]c3ccccc23)cc1 1320058184 OKHNNCRHWPSGGE-SFHVURJKSA-N 448.910 3.886 0 50 IHAA C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(Br)cc1F 630629 XZBKVEDTSZAPGB-SECBINFHSA-N 435.702 3.547 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OC)cc2)c(OC)c1 983194 KFPHNZCUIPRPFN-UHFFFAOYSA-N 442.493 3.766 0 50 IHAA COc1ccc(NC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1OC 1144472 BPIUDBJWDSIIFK-UHFFFAOYSA-N 434.242 3.834 0 50 IHAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl 2706998 GILBFFGEKJRDCL-LBPRGKRZSA-N 440.780 3.618 0 50 IHAA COc1ccc(OCCSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)cc1 2869138 JYTQTKUGXBYSDU-CQSZACIVSA-N 430.505 3.625 0 50 IHAA Cc1nc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1I 6767163 LJIVKOVTQMONFH-UHFFFAOYSA-N 431.686 3.775 0 50 IHAA COc1ccc(CCC(=O)NC[C@@H]2Cc3cc(-c4nc(C)cnc4C)ccc3O2)cc1OC 11982906 MQZCIKAYFMTZCL-NRFANRHFSA-N 447.535 3.830 0 50 IHAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2 12048770 ZEIJLTAMXMDZSG-LJQANCHMSA-N 431.458 3.702 0 50 IHAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)n1 12152567 DAMZOGGKUQBBDA-QFIPXVFZSA-N 449.551 3.529 0 50 IHAA COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCC[C@H]3c3ccccn3)o2)c1 12434875 DISPYEQNOBYSAL-FQEVSTJZSA-N 436.512 3.759 0 50 IHAA CC(C)(C)OC(=O)N1CC[C@H](COc2cnc(Cl)c(I)c2)C1 38534077 YNHFHKOVLUOVIG-JTQLQIEISA-N 438.693 3.975 0 50 IHAA in-vitro Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)c(C)c1 169772945 ILSNORWHXJXFDI-CYBMUJFWSA-N 427.302 3.934 0 50 IHAA O=C(c1cc(F)ccc1F)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169780651 KSSXXLTYEHWWQP-UHFFFAOYSA-N 436.422 3.751 0 50 IHAA COc1cccc(C(=O)COc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c1 239203431 SJLOWJZQCCYZGS-PYSZQBSGSA-N 429.472 3.514 0 50 IHAA CC(=O)c1ccc2c(c1)CCN(C(=O)c1cccc(-c3cnc4nc(O)n(C)c4c3)c1)CC2 475244359 SQADQJXOVBEULF-UHFFFAOYSA-N 440.503 3.785 0 50 IHAA CCN(Cc1ccc2[nH]ccc2c1)C(=O)C[S@@](=O)Cc1cc(C(C)=O)ccc1OC 1875261559 KSHYYSPBDIGTKZ-PMERELPUSA-N 426.538 3.677 0 50 IHAA O=C1CCc2cc([C@@H](O)CCC(=O)N3CCC[C@H](Cn4cnc5ccccc54)C3)ccc2N1 1875264298 RKGIJRBGRNYDKG-UUOWRZLLSA-N 446.551 3.673 0 50 IHAA COc1ccc(/C=C2\N=C(c3ccccc3I)OC2=O)cc1OC 1307075 KPCVSSVRAMWPAX-ZROIWOOFSA-N 435.217 3.653 0 50 IHAA COc1ccc(Cl)cc1C(=O)NCCCCNC(=O)c1cc(Cl)ccc1OC 2086085 YDYHPCKUEJYTHX-UHFFFAOYSA-N 425.312 3.951 0 50 IHAA CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1 2838273 IHEVJXJYANAFOP-SJORKVTESA-N 437.569 3.759 0 50 IHAA O=C(Nc1ccc2c(c1)CN(C(=O)c1ccc[n+]([O-])c1)CC2)c1ccc(C(F)(F)F)cc1 11953433 CHESVNKDJAWBCS-UHFFFAOYSA-N 441.409 3.790 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)NCc3ccc(Cl)s3)CCC(=O)N2)cc1OC 11998045 RSADRJXEEXGQHO-OAQYLSRUSA-N 436.961 3.707 0 50 IHAA COC(=O)CCCC(=O)N(Cc1cccnc1)CC1CCN(Cc2ccccc2C)CC1 12308214 GPTCWCMKUPSJKO-UHFFFAOYSA-N 437.584 3.974 0 50 IHAA COCC[C@@H]1CCCCN1Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1 12447571 CXSLHXCHSLKWLQ-NRFANRHFSA-N 433.618 3.699 0 50 IHAA O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cccc(I)c1 13844327 VSPLFNCQOWCLSF-UHFFFAOYSA-N 440.350 3.864 0 50 IHAA COc1ccc(OC)c2nc(N3CCOCC3)c(CNCCc3c[nH]c4ccccc34)cc12 19885450 GTSQBMIKSQHAAT-UHFFFAOYSA-N 446.551 3.902 0 50 IHAA Cc1ccsc1C(=O)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H]1CCCO1 20599270 OHURZKIPBZGHGJ-JOCHJYFZSA-N 444.597 3.589 0 50 IHAA Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 34298009 HBUGOFLVIGUDIA-UHFFFAOYSA-N 431.899 3.849 0 50 IHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1=O 101981304 YUWYRWSBYUNSSP-HRFSGMKKSA-N 449.595 3.882 0 50 IHAA O=C(c1ccc(Cl)s1)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169750940 BPBPYQOQBGJFGM-ZDUSSCGKSA-N 426.889 3.797 0 50 IHAA COC(=O)[C@@H](C)N(C(=O)c1cc(-n2cccn2)ccn1)c1ccc(Br)cc1C 225475110 MVZOLINKDWFKKU-CQSZACIVSA-N 443.301 3.547 0 50 IHAA CC(=O)c1cccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccccc2)c1 239347355 MTRDJRREEWGBFT-RXOWOHSCSA-N 440.499 3.547 0 50 IHAA COCCOc1nc(OCc2ccc(OC)cc2)cc(OCc2ccc(OC)cc2)n1 261507713 LNNPVGRCLUSTLS-UHFFFAOYSA-N 426.469 3.677 0 50 IHAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)o1 952968973 GOIWWKQLKNBFBA-OAQYLSRUSA-N 444.491 3.725 0 50 IHAA O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 1772768853 UWIJVELUZWBFEU-UHFFFAOYSA-N 443.482 3.658 0 50 IHAA CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-n2ncc3ccccc32)c(Cl)c1 1875263666 WFUCHFGRWYOQLU-FQEVSTJZSA-N 432.911 3.766 0 50 IHAA Cn1ncc(C(=O)N[C@H]2COc3ccc(Br)cc3C2)c1Cc1ccccc1 2325840573 GQQINKHOGWVIIV-QGZVFWFLSA-N 426.314 3.507 0 50 IHAA CCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 1150124 UIGWQJLPGVBGKG-ZDUSSCGKSA-N 445.368 3.863 0 50 IHAA COc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)c3ccccc3)cc2C1=O 1178870 HJFQTWVAUDIKFP-HNNXBMFYSA-N 429.428 3.924 0 50 IHAA Cc1c(Cl)cccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 1184964 JSZWVWVDQSIWET-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA CC(C)(C)OC(=O)NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2569793 PKAUMAVONPSDRW-LJQANCHMSA-N 426.469 3.503 0 50 IHAA biogenic CCCCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 2819387 YHFCZZIBKTVTLM-OAHLLOKOSA-N 443.363 3.602 0 50 IHAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccc5cccnc5c4)CC3)O2)cs1 11840430 WLZFWGSYMWVXQF-HXUWFJFHSA-N 436.581 3.943 0 50 IHAA COc1cccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCc3ccccc3F)C2)c1OC 11868133 QWIZIWMFEBXBAD-KNQAVFIVSA-N 426.532 3.899 0 50 IHAA CN(Cc1cc2cc(F)ccc2[nH]1)Cc1ccccc1OC[C@H](O)CN1CCSCC1 12297708 LRRQOVAYFKDRNX-JOCHJYFZSA-N 443.588 3.728 0 50 IHAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1 13949220 IAXIVAWACQTDAH-IRXDYDNUSA-N 436.599 3.771 0 50 IHAA O=C1CC[C@](CCC(=O)N2CCC([C@@H](O)c3cccs3)CC2)(Cc2ccccc2)N1 14981174 HDRNBLWUXIYFER-RPWUZVMVSA-N 426.582 3.692 0 50 IHAA COc1ccc(-n2cc(CNCCN3CCC[C@H](O)C3)c(-c3ccccc3Cl)n2)cc1 20534321 SYWSXJJABHATIE-FQEVSTJZSA-N 440.975 3.748 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@@H](C)c2ccccc2OC)n1Cc1ccccc1 55099094 NAIHBRFRULGRMB-SFHVURJKSA-N 427.570 3.927 0 50 IHAA CN(Cc1ccccc1Cl)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 55169135 WJSNXWRFBXEDKS-LJQANCHMSA-N 437.993 3.531 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2ccc(Oc3ncccn3)cc2)C[C@H]1CCO 104378424 SJXXEGSJSMKKHN-HSZRJFAPSA-N 448.567 3.736 0 50 IHAA COc1ccc([C@@H](CNC(=O)[C@@H](C)n2ccc3ccccc3c2=O)N2CCCCC2)cc1 225747573 XFVOTQLUMXBOJM-NTKDMRAZSA-N 433.552 3.915 0 50 IHAA CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1 226807831 IZFKBBWLZQVYJB-YTFSRNRJSA-N 445.450 3.835 0 50 IHAA CC[C@H]1CN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)[C@@H](CC)CN1CC(C)(C)O 230286523 UBLUOPBACAMGHG-GOTSBHOMSA-N 426.605 3.634 0 50 IHAA Cc1ccc(C)c(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccccc2)c1 239025625 BXAVQEOUINVEDR-IFQWMDHTSA-N 426.516 3.961 0 50 IHAA COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)N[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 239306268 GQKYRYULAUMKPA-CGTJXYLNSA-N 425.529 3.928 0 50 IHAA COc1ccc(C(=O)Nc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)cc1-c1ccccn1 476381545 PPHVIKDUWLYDKL-SFHVURJKSA-N 445.519 3.854 0 50 IHAA COc1cc(CNC(=O)Nc2cc(C)cc(I)c2)cc(OC)c1O 490547689 QLGMBLNHMSFAQI-UHFFFAOYSA-N 442.253 3.644 0 50 IHAA C=CC(=O)Nc1cc(NC(=O)[C@@H]2CC(=O)Nc3ccc(Br)cc32)ccc1F 1875365557 AARXCYIUZVEEGR-CYBMUJFWSA-N 432.249 3.777 0 50 IHAA O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(Br)c(-c2nn[nH]n2)c1 2325871578 QROOSPJLBZZYLI-UHFFFAOYSA-N 426.196 3.829 0 50 IHAA CCc1ccc(N2CCN(S(=O)(=O)c3cc(Br)ccc3OC)CC2)cc1 1110005 UOZAFIIBUOXWJU-UHFFFAOYSA-N 439.375 3.531 0 50 IHAA CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12 2125880 PRJMUHABANULGT-OPFPJEHXSA-N 435.904 3.783 0 50 IHAA biogenic CC(=O)n1cc(/C=c2\sc3nc4c(C)c(C)ccc4n3c2=O)c(-c2ccc(F)cc2)n1 8846333 ICKFSSKLAKFBAH-GRSHGNNSSA-N 432.480 3.736 0 50 IHAA Cn1c(CCNC(=O)C2CCCCC2)nc2cc(NC(=O)COc3ccccc3)ccc21 9123985 QTFRGLVDXNULBZ-UHFFFAOYSA-N 434.540 3.830 0 50 IHAA COc1ccc(C(=O)CCC(=O)NC[C@H]2Cc3cc(F)cc(-c4ccccn4)c3O2)cc1 11838696 QMPCQMCJSBMWEC-HXUWFJFHSA-N 434.467 3.979 0 50 IHAA CC(=O)c1cc(C(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)[nH]n1 11936545 YSQZDYXIHLELHJ-QGZVFWFLSA-N 436.478 3.658 0 50 IHAA O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 12343596 QOJSVKWYSAWWOF-UHFFFAOYSA-N 440.632 3.961 0 50 IHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 14536266 OANRBQCXHVSNEX-UHFFFAOYSA-N 446.551 3.995 0 50 IHAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2Cl)CC1 16447956 CYKIHLANFAQLID-UHFFFAOYSA-N 431.920 3.668 0 50 IHAA O=C(CCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 20607762 MBGDNYYWDPRRQT-UHFFFAOYSA-N 434.880 3.641 0 50 IHAA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 245327301 OCUFAWVLMNSZOB-HAGHYFMRSA-N 442.437 3.849 0 50 IHAA COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(c3nnc(O)o3)CC2)c1 328590319 VEBDVIKRBAPTQM-UHFFFAOYSA-N 445.479 3.656 0 50 IHAA O=C(c1ccncc1)N1CC[C@]2(C1)C(=O)N(CCCOc1ccccc1)c1ccccc12 1940193696 JUNLHBUZZDFDLY-AREMUKBSSA-N 427.504 3.681 0 50 IHAA COc1ccc(-c2noc([C@H](C)OC(=O)c3cc(-c4ccc5c(c4)OCO5)[nH]n3)n2)cc1 2325750042 YXVJZDHESFBPBE-LBPRGKRZSA-N 434.408 3.782 0 50 IHAA Cc1ccc(C(=O)OCCN(Cc2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1 1065952 VBQCGUBZPNCRCK-UHFFFAOYSA-N 434.517 3.803 0 50 IHAA O[C@H](CNc1ccc(F)cc1)COc1ccc(OC[C@H](O)CNc2ccc(F)cc2)cc1 1227688 MUXRNHFHEDCPRX-FGZHOGPDSA-N 444.478 3.668 0 50 IHAA COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 2836564 JYXTZGAKHTXPRL-UHFFFAOYSA-N 445.357 3.669 0 50 IHAA C[C@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C[C@H](C)O1 6350067 KJXSCSFXAYSUQS-KBPBESRZSA-N 432.933 3.698 0 50 IHAA COc1ccc(/C=C/C(=O)n2cnc3ccccc32)cc1S(=O)(=O)N1CCCCC1 11617283 UVARDGDFZAIKSY-ZRDIBKRKSA-N 425.510 3.573 0 50 IHAA C[C@H](Cc1ccccn1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12319930 HVHKWCDLXQIZOV-HXUWFJFHSA-N 430.552 3.881 0 50 IHAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1ccccc1 14743611 LYTIHONHMBMDAJ-IBGZPJMESA-N 449.551 3.523 0 50 IHAA O=C(NC1CCCCC1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 14993524 ISRXNKSYFUADPZ-UHFFFAOYSA-N 431.496 3.998 0 50 IHAA O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N(Cc1ccccc1)c1ccccc1 20607485 MQIVBBGYKQYACZ-UHFFFAOYSA-N 435.487 3.816 0 50 IHAA COc1cc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc(OC)c1O 22077906 VPDRKCLGIJXKKB-QHCPKHFHSA-N 445.523 3.915 0 50 IHAA O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)O)NC1c2ccccc2Oc2ccccc21 71770849 UCGUJYWDGWXJFG-LJQANCHMSA-N 446.459 3.768 0 50 IHAA biogenic CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(=O)c2cc(Br)ccc2[nH]1 170626250 AMXLFTYUSJRMQP-UHFFFAOYSA-N 429.270 3.682 0 50 IHAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 225503613 OEJDKONUCJPKQQ-DEOSSOPVSA-N 449.501 3.780 0 50 IHAA CCNC(=O)c1cccc(NC(=O)CN2CCCC[C@@H]2c2nc(-c3ccccc3)c[nH]2)c1 225570678 CATMUMGIKRAMAC-JOCHJYFZSA-N 431.540 3.992 0 50 IHAA Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239309011 HDGXAMFZBUFNBI-MAMHMVEESA-N 428.488 3.779 0 50 IHAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4c(ccc5cccnc45)C=C[C@H]3[C@@H]2C1=O 245312296 SZVXYWDZONQOJK-OZIGNCPNSA-N 431.536 3.835 0 50 IHAA COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)cc1 248144955 RWNHVTYCERGCSB-GSPCLOLRSA-N 440.455 3.687 0 50 IHAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C(=O)[C@@H](O)[C@]23C)O[C@]12CC[C@@H](C)CO2 257355886 DGRJLOFFNWNGJO-OIFYJYHQSA-N 446.628 3.944 0 50 IHAA C[C@@H](NC(=O)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)c1ccc2c(c1)OCO2 446497218 LITCGHKKPQDACW-PIGZYNQJSA-N 433.390 3.702 0 50 IHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)C1=O 755523464 VAMRZKPXAPTGBD-FNZWTVRRSA-N 445.494 3.762 0 50 IHAA O=C(NC[C@H]1CCCN1C(=O)[C@@H]1C[C@]12CCc1ccccc12)[C@@H]1C[C@@]12CCc1ccccc12 772819752 VHZZGEUIRPGMQV-UBYPIRCJSA-N 440.587 3.902 0 50 IHAA Cc1oc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCC[C@H](c2cc[nH]n2)C1 1506416573 HHZADHINPZJBQJ-NSHDSACASA-N 430.408 3.553 0 50 IHAA O=C(O)Cc1ccc(OC[C@@H](O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 1857783581 ZNMSOXXVZIUCMA-SFHVURJKSA-N 447.487 3.592 0 50 IHAA Cc1nn2c(nc(N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)c3ccccc32)c1Cl 1875254346 HNUAZVQERSIRPZ-UHFFFAOYSA-N 445.914 3.683 0 50 IHAA O=C(N[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1)C(=O)N[C@@H]1CCc2ccc(F)cc21 2325725574 SJQFPGFGJUJPJZ-CRAIPNDOSA-N 436.314 3.631 0 50 IHAA O=C(N[C@@H](CO)c1cc(Cl)cc(Br)c1)c1ccccc1NC(=O)C1CC1 2325823805 FOYQOXVZAQVZJL-KRWDZBQOSA-N 437.721 3.914 0 50 IHAA CC(C)c1ccc([C@H](NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C(=O)O)cc1 2325875909 FMIWZLHMUKUAGU-QRWLVFNGSA-N 432.879 3.898 0 50 IHAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 630834 LOWVWPVZZYOTRR-YWFITGJYSA-N 438.574 3.557 0 50 IHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Cl 687847 QVSFGDPFPSVIDT-UHFFFAOYSA-N 436.839 3.627 0 50 IHAA CCCS(=O)(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)C[C@@H]1c1ccc(C)cc1 1053059 JIANQYICAZESMO-OAQYLSRUSA-N 449.598 3.648 0 50 IHAA CCCn1ncc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1C 12024643 NNRLVMIAMBUBEK-FQEVSTJZSA-N 442.604 3.927 0 50 IHAA CSc1nc(C(=O)N2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC2)cs1 12325694 FHIXTDCUAOINOA-UHFFFAOYSA-N 429.489 3.759 0 50 IHAA CCc1csc(CCNC(=O)[C@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)n1 12459001 FOICMFTXEHDXHO-HNNXBMFYSA-N 439.503 3.822 0 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434.533 3.678 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2c(F)cccc2Cl)c1 9892540 INPBLBMFLZEDDY-UHFFFAOYSA-N 428.913 3.699 0 50 IHAA Cn1cc(CCN[C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)cn1 12182708 HBYVNGQPUPADQS-FQEVSTJZSA-N 447.608 3.514 0 50 IHAA COC(=O)[C@H]1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1ccccn1)CC2 12242665 BAZKYNPIPFKSKX-XMMPIXPASA-N 443.547 3.791 0 50 IHAA O=C(CCc1nc(-c2ccccc2)no1)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1 12447900 RPNNHBYTFSSOJI-IBGZPJMESA-N 434.496 3.544 0 50 IHAA O=C(c1cccc(F)c1)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 12863662 IMIFPQPQQPBLAZ-UHFFFAOYSA-N 429.923 3.680 0 50 IHAA CCCOc1ccc(-c2nc3s/c(=C/c4ccc(OCC)c(OC)c4)c(=O)n3n2)cc1 16730730 FVVYEGLQNJIAPX-XSFVSMFZSA-N 437.521 3.562 0 50 IHAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)c1 19299839 DXIDIPQPDSAOAE-LJQANCHMSA-N 429.586 3.862 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCCc3cccs3)C2)CC1 20535459 SJWRUSXCRHYMCI-HXUWFJFHSA-N 427.614 3.893 0 50 IHAA OCCN1CCN(c2cc(-c3ccccc3)nc3c(-c4ccc(Cl)cc4)cnn23)CC1 20566072 GKIKIUKKCFXAHS-UHFFFAOYSA-N 433.943 3.831 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5o4)CC3)C2=O)cc1 100156137 YFTZORKELJVXCX-FQEVSTJZSA-N 447.491 3.516 0 50 IHAA O=C(c1ccc2ccccc2n1)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169750936 ITTJEOOFUBZOEH-SFHVURJKSA-N 437.463 3.631 0 50 IHAA CCOc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239030808 CIWFEOSWQPEVPL-PPMYUTJDSA-N 428.488 3.895 0 50 IHAA COc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC 263618979 WJCWRYHJOUDNNP-MRXNPFEDSA-N 439.468 3.748 0 50 IHAA CC(C)[C@H]1CN2C[C@@H](NC(=O)c3ccccc3-c3nc(-c4ccccc4)no3)C[C@H]2CO1 1857736298 OBKBCFUKIQKVDN-CNNODRBYSA-N 432.524 3.631 0 50 IHAA O=C(c1ccc(S(=O)(=O)Cc2cccnc2)cc1)N1CC(Cc2ccc(F)cc2F)C1 1875262188 MEHQGVRRTBQUFD-UHFFFAOYSA-N 442.487 3.648 0 50 IHAA NC(=O)[C@@H](OC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1)C1CCOCC1 1875262871 WOXUHNUYVSWCEZ-SFTDATJTSA-N 433.957 3.986 0 50 IHAA Cc1nn(C(C)(C)C)cc1C(=O)NC1CC2(CCN(C(=O)c3cc(F)c(F)c(F)c3)C2)C1 1875326619 QKFVBOUKDPLGPG-UHFFFAOYSA-N 448.489 3.789 0 50 IHAA C=CC(=O)Nc1ccc(O)c(C(=O)N[C@]23CCC[C@@H]2N(C(=O)OC(C)(C)C)CCC3)c1 1875371615 GZZHJTVKKGZBPM-MBSDFSHPSA-N 429.517 3.569 0 50 IHAA COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1143980 WGEJILSLFVNWJZ-UHFFFAOYSA-N 432.542 3.632 0 50 IHAA O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9152985 MCSRKPZXYPONIA-CQSZACIVSA-N 426.471 3.686 0 50 IHAA Cc1ccc(CN(C)Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)o1 12300649 FSSMYOLLQDCSEL-UHFFFAOYSA-N 449.599 3.958 0 50 IHAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3ccccc3)CN(Cc3ccncc3)C2)cn1 14742401 YUHFYAFGQDOFII-LOSJGSFVSA-N 444.579 3.661 0 50 IHAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1=O 14990740 FCMLVANVTSIVJG-INIZCTEOSA-N 437.927 3.595 0 50 IHAA O=C(NCCN1CCOCC1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 16225817 LBZISERLBLBJDN-UHFFFAOYSA-N 440.341 3.726 0 50 IHAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1C(F)(F)F 19912653 SILRDXJUZXFPSM-UHFFFAOYSA-N 426.192 3.817 0 50 IHAA Cc1ccc2c(c1)Oc1ncccc1C(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1 221272871 WCQHQNPZNBZAAQ-UHFFFAOYSA-N 446.482 3.630 0 50 IHAA COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(O)c(OC)c2)cc1 239203518 SNTJTEVKGUJQCL-BUUDZMLXSA-N 440.540 3.716 0 50 IHAA C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCC[C@H]1c1cccs1 242317069 YXBFPFFDICREKE-BBRMVZONSA-N 442.006 3.816 0 50 IHAA CCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1 242687716 USGSRDHVSHUHRI-WWMYMODYSA-N 431.945 3.963 0 50 IHAA NC(=O)c1cn(CC(=O)N(Cc2ccccc2)C[C@@H](O)c2cccs2)c2ccccc12 755765828 ZFPDFBJXEZTJIB-OAQYLSRUSA-N 433.533 3.564 0 50 IHAA OC[C@@]12CN(Cc3ccc(-c4ccccc4Cl)o3)C[C@H]1CN(Cc1ccns1)C2 1772712349 PXGIPVGLOKVZKM-AOMKIAJQSA-N 429.973 3.983 0 50 IHAA COc1ccc(Nc2nc(COC(=O)c3cnn(-c4ccccc4)c(=O)c3)cs2)cc1 1875351988 PBWWZBXWQNJANT-UHFFFAOYSA-N 434.477 3.798 0 50 IHAA C[C@H](C(=O)Oc1cccc(C(=O)N2CCc3ccccc3C2)c1)n1c(=O)oc2ccccc21 2325703568 UPFSUFNYGHJSKG-QGZVFWFLSA-N 442.471 3.960 0 50 IHAA COc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl 644607 MKEUMVCQTLTLEL-UHFFFAOYSA-N 431.341 3.522 0 50 IHAA CSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 822521 AIGZTBAEIUTKPW-SFHVURJKSA-N 442.298 3.632 0 50 IHAA biogenic Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)c(C)c1 1128676 CMCMVIIDIIBJHY-QGZVFWFLSA-N 437.569 3.962 0 50 IHAA Cn1c(=O)c2c(c3ccccc31)OC(=O)C[C@H]2c1cccc(I)c1 1431770 QBKMNOILNHIRBZ-AWEZNQCLSA-N 431.229 3.584 0 50 IHAA CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc2ccccc2s1 2768232 PTHBUJGHUVWRGL-QGZVFWFLSA-N 425.510 3.623 0 50 IHAA COc1cccc(CCC(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2cc(C)c(Cl)cc2OC)c1 11998646 JWAZOAKZEIOCPE-JXFKEZNVSA-N 428.916 3.615 0 50 IHAA CC(C)OCCN[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 12185073 UWGHLJKOKOXVHY-LJQANCHMSA-N 425.598 3.963 0 50 IHAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3ccncc3)CC2)O1)c1cccc(C(F)(F)F)c1 14882032 HDAILLMNYAVDIJ-IBGZPJMESA-N 447.457 3.684 0 50 IHAA Cc1cc(S(=O)(=O)N2CCC[C@@H](CNC(=O)c3cc4ccccc4[nH]3)C2)c(C)s1 23368088 WGUIIMPVXFKGTN-INIZCTEOSA-N 431.583 3.677 0 50 IHAA CCC(=O)c1cc2c(cc1N[N+](=O)c1cc3c(cc1C(=O)CC)OCCO3)OCCO2 137714230 ZADIJKHRGUXMKB-UHFFFAOYSA-O 427.433 3.852 0 50 IHAA CCn1ccnc1CN(C(=O)C1=CCCCO1)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 225668980 FACXNKPKNPOQCL-IBGZPJMESA-N 444.576 3.716 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O)c1nc2ccccc2[nH]1 252550331 SJJPFWCDFGSICB-UQIDSAAFSA-N 433.512 3.947 0 50 IHAA O=c1c2cc(-c3ccc(F)cc3)nn2ccn1C[C@@H](O)c1cccc(Br)c1 263618794 VPHXJHSYFMUYKD-LJQANCHMSA-N 428.261 3.798 0 50 IHAA Cc1cc2nc(-c3ccccc3)cc(C(=O)N3CC[C@H](C(=O)O)C[C@@H]3C(=O)O)c2cc1C 2325823176 IQSDMSYFELTTEF-HTAPYJJXSA-N 432.476 3.909 0 50 IHAA COC(=O)[C@@H](NC(=O)Cn1ccc2ccc(Br)cc21)[C@H]1CCc2ccccc21 2325861576 UEXHBDHVZAUKBC-RXVVDRJESA-N 441.325 3.792 0 50 IHAA CC(C)n1cc(-c2cn(CCCCNC(=O)C(F)(F)/C=C/c3ccccc3)nn2)cn1 2325870685 KNBGHGXCRRPNDA-ZHACJKMWSA-N 428.487 3.968 0 50 IHAA CCCN1CCC[C@]2(CCCN2Cc2cccc(OCCCCN3CCOCC3)c2)C1=O 2356166647 GZGAQCNDEONTQU-SANMLTNESA-N 443.632 3.545 0 50 IHAA CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3cc(Br)ccc3OC)N2C1=O 1019866 GSDZNLHIGOLTGL-HIFRSBDPSA-N 439.331 3.669 0 50 IHAA COc1cccc(C2=NN(C(=O)c3cccc(Br)c3)[C@](O)(C(F)(F)F)C2)c1 1214800 KBMQLBIFPDEPEX-QGZVFWFLSA-N 443.219 3.959 0 50 IHAA CCOC(=O)C1=C(CSc2ccc(OC)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1 1425277 DJBZTOJXXNHEIN-FQEVSTJZSA-N 428.510 3.667 0 50 IHAA COC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccccc2)C1=O 11788041 UNYLTXSCLNMVQM-CUNXSJBXSA-N 448.563 3.610 0 50 IHAA COc1ccc(F)c(C[C@]2(CCC(=O)N(CC3CCC3)C[C@@H]3CCCO3)CCC(=O)N2)c1 12099398 JHFHUHQXHYOUTM-SQJMNOBHSA-N 446.563 3.614 0 50 IHAA Cc1cccn2c(CNCC[C@H]3COc4ccccc4O3)c(C(=O)N3CCCCC3)nc12 12317881 SXBZJFIHKBEDLU-IBGZPJMESA-N 434.540 3.589 0 50 IHAA CSc1cccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 13896717 STBSFLJYIYRRJV-UHFFFAOYSA-N 443.388 3.884 0 50 IHAA Cc1nc(CN(C)[C@@H]2CCc3c(c(C(=O)N(C)C)nn3CC3CCCCC3)C2)cs1 14749576 PSSJQBVQBSHVRT-LJQANCHMSA-N 429.634 3.919 0 50 IHAA Cc1c(C(=O)N2CCC(CO)CC2)cnn1-c1nccc(-c2ccccc2C(F)(F)F)n1 14999922 BHUWIUCIEHIZNI-UHFFFAOYSA-N 445.445 3.501 0 50 IHAA CN(C)CCNC(=O)c1ccc(OC2CCN(Cc3ccccc3F)CC2)c(Cl)c1 15073841 KYFHUGMDUSKQPT-UHFFFAOYSA-N 433.955 3.814 0 50 IHAA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)c1ccc(Br)cc1 101068779 LIFATXNFJKGQBZ-LSOMNZGLSA-N 438.277 3.980 0 50 IHAA COc1nc(C(=O)N2C[C@@H](OC)C[C@H]2c2nc(-c3cccnc3)c[nH]2)cc2ccccc12 170682956 PXRKLPTWLVTWBH-UWJYYQICSA-N 429.480 3.631 0 50 IHAA Cc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 238937276 UWTGYNAKLDLHOU-FIAZIHOUSA-N 439.552 3.901 0 50 IHAA biogenic NC(=O)c1cncc(C(=O)OCc2nc3ccccc3n2C23CC4CC(CC(C4)C2)C3)c1 1875258709 ZCIVMVQDZALWSC-UHFFFAOYSA-N 430.508 3.813 0 50 IHAA COc1ccc([C@H](C)Nc2cccc(CN3CCOC3=O)c2)cc1CN1CCOCC1 2325726207 ZYKSMTOTZZMRRW-SFHVURJKSA-N 425.529 3.653 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C)cc2)cc1OC 678032 PRGIYNXKFJSQIG-UHFFFAOYSA-N 446.569 3.610 0 50 IHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCC1 1171944 MOHSXLAQPBTNPZ-UHFFFAOYSA-N 427.353 3.807 0 50 IHAA CCN(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 2891247 YVVHLGJGVZZAFM-UHFFFAOYSA-N 429.325 3.845 0 50 IHAA CCOC(=O)N[C@](Nc1ccc(OC(F)(F)Cl)cc1)(C(=O)OCC)C(F)(F)F 3672610 DPXDMGABDLXUHY-CYBMUJFWSA-N 434.745 3.834 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1N(C)S(=O)(=O)c1ccccc1 8682800 PSDRQKWWPSGGPT-UHFFFAOYSA-N 436.599 3.612 0 50 IHAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)nc1C 11402625 LNJXRYVUCSWMBN-UHFFFAOYSA-N 431.543 3.637 0 50 IHAA COCCNc1ncnc2sc(C(=O)NCC3(c4ccccc4)CCOCC3)c(C)c12 11782999 NLAOFQODFMZNKK-UHFFFAOYSA-N 440.569 3.536 0 50 IHAA Cc1noc(C)c1CCC(=O)N(CCN(C)C)C[C@H]1CCCN(Cc2ccccc2F)C1 12055792 RWRYEUNHQTWVBH-NRFANRHFSA-N 444.595 3.666 0 50 IHAA Cc1ccccc1CSc1nnc(CN(C)Cc2cn(C)nc2C)n1C[C@H]1CCCO1 12281385 BZHLDKJGJHZLCZ-OAQYLSRUSA-N 440.617 3.732 0 50 IHAA O=C(c1ccc(N2CCC(NCCC3=CCCCC3)CC2)cc1)N1CCC[C@H](CO)C1 12453759 VMZNNHVLFRNJST-QFIPXVFZSA-N 425.617 3.980 0 50 IHAA COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)N1CCC(c3nc4ccccc4o3)CC1)C2 15004014 PRIDTNGVOJJUKN-KRWDZBQOSA-N 435.524 3.826 0 50 IHAA CC(=O)Nc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2C)cc1 18106259 YCVQALPGPCHFTO-UHFFFAOYSA-N 448.504 3.658 0 50 IHAA Cc1ccc(-n2c(N(C)C)nc(CN3CCC(N4CCO[C@@H](C)C4)CC3)c2Cl)cc1 170616040 PFTPLVAVOBPUBM-SFHVURJKSA-N 432.012 3.585 0 50 IHAA CCN(CC)C(=O)c1cn([C@H]2CC[C@@H](NC(=O)c3ccccc3C(F)(F)F)CC2)nn1 244794829 QUPKOQOMZURHCU-GASCZTMLSA-N 437.466 3.693 0 50 IHAA CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)cc1 263617137 MFKUUUDPQDLJTA-UHFFFAOYSA-N 429.476 3.819 0 50 IHAA Cc1cccn2cc(CN3CCN(C(=O)c4cccc(C(F)(F)F)c4)CCC3=O)nc12 299772798 ARRBZOVSDFVBBV-UHFFFAOYSA-N 430.430 3.536 0 50 IHAA N[C@@H]1CCO[C@@H]([C@@H]2CCCN(C(=O)c3nn(-c4cc(Cl)ccc4F)c4c3CCC4)C2)C1 1775988887 OFCXJLVRJBAEHO-IUSZMWJPSA-N 446.954 3.512 0 50 IHAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc3c(c2)CC(C)(C)O3)c1 1875256041 ANSITQFRKWJJIQ-OAQYLSRUSA-N 437.496 3.684 0 50 IHAA COC(=O)[C@@H](OC(=O)c1cnnn1-c1cccc(Cl)c1Cl)c1ccc(OC)cc1 1875328460 SMRKPVPJJZGYAH-KRWDZBQOSA-N 436.251 3.654 0 50 IHAA Cc1nc(C)c(-c2n[nH]c(=NC(=O)c3ccc(CN4CCc5ccccc5C4)o3)o2)s1 2100537967 ZDOKIGLPBRXRTL-UHFFFAOYSA-N 435.509 3.635 0 50 IHAA Cc1csc(C)c1S(=O)(=O)N=[S@]1(=O)CCCN(C(=O)[C@H](C)C2CCCC2)CC1 2332238422 UMCSUVSTVIHREQ-RXAIFQJESA-N 446.660 3.580 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1sc2ccccc2c1Cl 795384 DNCLXGYDBZLQRH-UHFFFAOYSA-N 436.942 3.828 0 50 IHAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)N2CCCCC2)C(C)C)cc1 846191 FQFMJUFDHSWLAX-JOCHJYFZSA-N 437.540 3.714 0 50 IHAA COC(=O)c1ccc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 1080805 SQYRCLZZARAUTO-UHFFFAOYSA-N 427.460 3.879 0 50 IHAA Cc1ccc(Cl)cc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(C)(=O)=O 1172562 KQPIGSNOPGVTQW-UHFFFAOYSA-N 434.989 3.896 0 50 IHAA Cc1[nH]c2ccccc2c1CC(=O)N1CCC2(CC1)C[C@H]2C(=O)NCCCc1ccncc1 11913601 QVDVFVAQXZKDNJ-QHCPKHFHSA-N 444.579 3.792 0 50 IHAA Cc1nc([C@@H](C)NC(=O)[C@H]2CC(=O)c3sc(NC(=O)c4ccsc4)nc3C2)cs1 11964118 RJIZVZOZHDIXNY-BXKDBHETSA-N 446.579 3.844 0 50 IHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(Cc1ccc3c(c1)OCO3)CC2 14541846 FMBIEVIAGHPBEQ-UHFFFAOYSA-N 447.535 3.980 0 50 IHAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(C/C=C/C(C)C)CC3)o1 14883213 ARQPRWHVKWWJIA-YJJPMGAVSA-N 443.592 3.605 0 50 IHAA COC(=O)c1cc(CNC(=O)Cc2ccc(Cl)cc2)cc(NC(=O)c2ccco2)c1 14957024 RWBAREBCNFSHLD-UHFFFAOYSA-N 426.856 3.831 0 50 IHAA Cc1c(Cl)cccc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O 15227901 XCVYSAOCGDRTIX-UHFFFAOYSA-N 447.409 3.976 0 50 IHAA CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 101134475 UROYZANJRMCQNS-WFXMLNOXSA-N 426.513 3.576 0 50 IHAA COCCN1C(=S)N[C@H]2c3cc(C)ccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1 251217373 GIERONPOSZFJQV-DXIQSLLYSA-N 445.972 3.890 0 50 IHAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C(=O)[C@H](O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 257347296 DGRJLOFFNWNGJO-SUYNTWIUSA-N 446.628 3.944 0 50 IHAA CN1C[C@H](C(=O)N[C@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c2ccccc2C1=O 495099400 QCEVXNSIQYPSRO-NZQKXSOJSA-N 440.503 3.538 0 50 IHAA Cn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CC1)OCCc1sc(C(=O)O)cc12 1857698841 KJLUQOWWRWTPFX-UHFFFAOYSA-N 437.521 3.551 0 50 IHAA O=C(c1cc(F)ccc1Cl)N1CCO[C@@H](CN2CCC(O)CC2)[C@@H]1c1ccccc1 1857739098 JNZZPSBLDQXKJL-VXKWHMMOSA-N 432.923 3.518 0 50 IHAA O=C(NC[C@@H](O)c1ccccc1C(F)(F)F)c1ncccc1-n1ncc2ccccc21 1875252233 DCBAQDJWXSYUAH-LJQANCHMSA-N 426.398 3.903 0 50 IHAA C[C@@H](NC(=O)c1c[nH]nc1-c1ccc(F)c(Cl)c1)c1ccc(NS(C)(=O)=O)cc1 1875263532 TVEPRMPIMIGZNA-LLVKDONJSA-N 436.896 3.732 0 50 IHAA O=C(c1ccc(Cl)nc1Cl)N1CC2(CCN(C(=O)c3cccc4ncccc34)C2)C1 1875383272 NCMUGESALQZFNT-UHFFFAOYSA-N 441.318 3.925 0 50 IHAA COc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 835659 ZGNWKRLGYCHTLT-UHFFFAOYSA-N 426.494 3.538 0 50 IHAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccco2)cc1 2992003 TUSUOBIRGVLMEJ-UHFFFAOYSA-N 444.578 3.909 0 50 IHAA COc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 2993030 KVEXRMGLTMVGBA-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA COc1ccc(N2C(=N)S/C(=C\c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1 3858969 XORDZCZUUCETFG-BILQUMLASA-N 445.456 3.894 0 50 IHAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1 4647266 QKYQRUVNWDITQN-LJQANCHMSA-N 439.566 3.641 0 50 IHAA CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 4764102 YYSYPZWUKZYOPJ-GHTZIAJQSA-N 426.513 3.576 0 50 IHAA O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC12CCN(C(=O)c1cc(-c3ccccc3)n[nH]1)CC2 11789912 QRUKCACXDZYCDT-SFHVURJKSA-N 444.491 3.686 0 50 IHAA O=C(c1nc2sccn2c1CN(CCO)Cc1ccccc1)N1CCCCCCC1 11935207 FKEDVQQIFIMSMO-UHFFFAOYSA-N 426.586 3.797 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@@H](C)c2nc(C)cs2)n1CCc1ccccc1 12441609 PWVCXZKLSJZYCC-KRWDZBQOSA-N 432.615 3.877 0 50 IHAA CSCC[C@H](C)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 12572442 LEZHRKYKDBWMBU-INIZCTEOSA-N 428.042 3.616 0 50 IHAA COc1ccc(CCNC(=O)c2ccsc2NC(=O)c2c(C)noc2C)cc1OC 16400548 AVKPFCFDFFNTIC-UHFFFAOYSA-N 429.498 3.595 0 50 IHAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(CCO)cc3)cc2)C1 19646528 VRZIJZYLGPQGSE-IRXDYDNUSA-N 447.626 3.697 0 50 IHAA O=C(CCc1nc(-c2ccccc2)no1)N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1 19800372 URDRZQTUHWIVRS-KRWDZBQOSA-N 445.445 3.868 0 50 IHAA COc1ccc(CN2CCN(Cc3cccn3-c3ccccn3)C[C@@H]2CCO)c(C)c1C 20207837 CYTCEHJHAJONCB-QHCPKHFHSA-N 434.584 3.567 0 50 IHAA CN1CCN(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2Cl)CC1 20600446 WKXHOMYEEQOYFN-RUZDIDTESA-N 436.987 3.933 0 50 IHAA COc1ccc(-c2cc(C(=O)N[C@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC 206414050 KCEXMQXOFIDLNK-GOSISDBHSA-N 440.521 3.855 0 50 IHAA COc1ccccc1N(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)C(=O)c1ccccc1C 239309987 HZMFNTWEHUTWIU-KNNWPQOTSA-N 442.515 3.661 0 50 IHAA NC(=O)N1CCc2ccc(NC(=O)c3cc(NCc4ccccc4)nc4ccccc34)cc21 429590704 HYUWBKCZSABXNH-UHFFFAOYSA-N 437.503 4.540 0 50 IHAA COCC[C@H](Cc1cccc(Br)c1)C(=O)N1CC(=O)N(C)[C@@H]1c1ccccc1 476945435 ZVWCKEUVJQQASQ-NQIIRXRSSA-N 445.357 3.644 0 50 IHAA O=S(=O)(Nc1cc(C(F)(F)F)c2cn[nH]c2c1)c1ccnn1CCc1ccccc1 1875335898 KPSUTMGXFRUBAA-UHFFFAOYSA-N 435.431 3.822 0 50 IHAA COc1csc(C(=O)N2CCCCN(C(=O)OC(C)(C)C)CC(F)(F)C2)c1OC 2325861643 WGBWUNVDUCAOIA-UHFFFAOYSA-N 434.505 3.874 0 50 IHAA O=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2 1100448 UFSXTLOZKIJTNN-UHFFFAOYSA-N 438.534 3.985 0 50 IHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)no1 1114462 KTSIJYGYFLFAOE-ZDUSSCGKSA-N 435.889 3.843 0 50 IHAA CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(C)cc2)n1C 1145727 YZNHBZMDBXMYDA-INIZCTEOSA-N 437.569 3.908 0 50 IHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)cc2)cc1 1202055 WCFKCBSATXCJEZ-UHFFFAOYSA-N 438.549 3.876 0 50 IHAA COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 2064864 IAVRRDOGEUWCFM-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA CCNc1nc(NCC)n2nc(SCC(=O)c3ccc(Cl)cc3Cl)nc2n1 4528835 HDYSHTZMSGUEQK-UHFFFAOYSA-N 426.333 3.665 0 50 IHAA O=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(SC(F)F)cc1 100618910 YICWZNQWROIGLS-SFHVURJKSA-N 433.480 3.582 0 50 IHAA Cc1ccc(-c2cccc3c2O[C@H](CNC(=O)C2(N4CCOCC4)CCCCC2)C3)nc1 23340271 JNGYCYKAZBTEIK-NRFANRHFSA-N 435.568 3.512 0 50 IHAA O=C(Nc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239433472 XSYDMVWXURZHAF-HWSANJIQSA-N 446.934 3.943 0 50 IHAA CCOc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 239203154 RVGFAGRWRVUULT-IBYGHAPXSA-N 434.536 3.636 0 50 IHAA CCc1cc(=O)oc2cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 238923862 PRJMUHABANULGT-UMVBOHGHSA-N 435.904 3.783 0 50 IHAA biogenic O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCCC[C@H]1c1ccccn1 12448773 RYCIXSWJWXMUOJ-QFIPXVFZSA-N 430.468 3.597 0 50 IHAA Cc1nc(CC(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)cs1 1857703211 MXHBIVNXLLFXQQ-NRFANRHFSA-N 441.597 3.619 0 50 IHAA CC(C)c1c(C(=O)N2CCN(c3ncncc3Cl)CC2)cnn1-c1ccc(F)cc1 225384663 YMYKAJBLKBZRDV-UHFFFAOYSA-N 428.899 3.541 0 50 IHAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(F)c2)n2nc(CCCO)nc2N1 8437153 HHZPPIPHIGKKIS-FQEVSTJZSA-N 441.894 3.923 0 50 IHAA COc1ccc(OCCOC(=O)/C(=C/c2cccc(F)c2)n2nnnc2C)c2ccccc12 1875260967 JZJDXDCYEXTTFH-QNGOZBTKSA-N 448.454 3.903 0 50 IHAA O=C(N[C@H]1COc2cccc(F)c21)[C@H]1CC[C@H](C(=O)N[C@H]2COc3cccc(F)c32)CC1 2325731991 OKGFTJAYDPAEKL-USJZOSNVSA-N 442.462 3.571 0 50 IHAA CC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1 675545 ZGXVAIQZJFNNRB-UHFFFAOYSA-N 438.290 3.929 0 50 IHAA CCC(=O)N(CCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 842630 OOLKYWSTWDQFQK-GOSISDBHSA-N 429.314 3.562 0 50 IHAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@H](c2cccc(Br)c2)NC(=O)N1 844415 OTVUPJMAODWPOW-NSHDSACASA-N 442.524 3.990 0 50 IHAA O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)N1c1ccc(I)cc1 947622 OULWSPOQBCSJTL-UHFFFAOYSA-N 442.615 3.866 0 50 IHAA O=c1ccc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)ccc2o1 1070121 VDSOFKKUZRZHSS-UHFFFAOYSA-N 439.320 3.611 0 50 IHAA aggregator CCn1cc(S(=O)(=O)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)c(C)n1 2792337 ITMQKMHRANEXOW-UHFFFAOYSA-N 425.917 3.666 0 50 IHAA COCc1cc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)ccc1OC 11813757 GJSZXVMFQHZDAT-MCEYFSPLSA-N 436.552 3.788 0 50 IHAA CC(=O)c1cc(C(=O)N(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)[nH]n1 11936544 YSQZDYXIHLELHJ-KRWDZBQOSA-N 436.478 3.658 0 50 IHAA CN(C)CCCN1C(=O)CC[C@@H]2CN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC[C@@H]21 12184391 NWMZOEBCXABSFE-VWNXMTODSA-N 437.559 3.898 0 50 IHAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1 12278400 BKQLOWCZRANMED-HSZRJFAPSA-N 449.576 3.617 0 50 IHAA COc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC 13124815 DKFPBRIHJBERSA-OAQYLSRUSA-N 425.510 3.981 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@@H](NCc1ccc(F)cc1F)CC3 15003160 WCEJHJFTYKXLCI-KRWDZBQOSA-N 438.503 3.827 0 50 IHAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc(C#N)c1Cl 33965187 GTIKSQYSAKETQA-IBGZPJMESA-N 432.904 3.588 0 50 IHAA COCc1nn2c(ncc3c(=O)n(Cc4ccccn4)ccc32)c1-c1ccc(Cl)cc1 40397883 FQZNPGPGAXHSBX-UHFFFAOYSA-N 431.883 3.954 0 50 IHAA CCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(C[C@@H](C)c3ccccc3)s2)CC1 59759583 KBMHEOHJSCPACC-MRXNPFEDSA-N 429.590 3.997 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O 169722828 FSCCIFFKRBHSLF-OAHLLOKOSA-N 440.496 3.893 0 50 IHAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 226815393 UIBYGIRRCNPPCR-YTFSRNRJSA-N 430.460 3.842 0 50 IHAA O=C(Nc1cn2c(Br)cccc2n1)[C@@H](c1ccccc1)N1CCCCC1=O 253630175 VGMSTPNAXBYHTG-LJQANCHMSA-N 427.302 3.789 0 50 IHAA C[C@H](NC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)c1ccc2c(c1)OCO2 446497217 LITCGHKKPQDACW-GTNSWQLSSA-N 433.390 3.702 0 50 IHAA O=C(N[C@@H]1CN(Cc2nnc(-c3cccc(F)c3)o2)CC[C@@H]1c1ccccc1)C(F)(F)F 1460461882 NWDYHSOCZFUUSA-QZTJIDSGSA-N 448.420 3.912 0 50 IHAA O=C1CN(C(=O)c2cc(-c3cccc(O)c3)on2)CCN1Cc1ccc(C(F)(F)F)cc1 1470853744 SBTZTEUZLIHBPL-UHFFFAOYSA-N 445.397 3.551 0 50 IHAA O=C(NCCS(=O)(=O)Cc1ccccc1)N1CC[C@H](Cc2ccc(C(F)F)cc2)C1 1875260586 PONXHXPKXOFFCV-LJQANCHMSA-N 436.524 3.813 0 50 IHAA COC(=O)C[C@@H]1CC[C@H]2CN(C(=O)c3nc(C(F)(F)F)n4c3CCCC4)CC[C@@H]2C1 1875330020 JWMXWXTYEXXOHA-KFWWJZLASA-N 427.467 3.680 0 50 IHAA CC(C)n1c([C@H]2CCCN(C(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)C2)nc2ccccc21 225414480 KAZCOCJQGQOORQ-YJBOKZPZSA-N 436.478 3.877 0 50 IHAA CCn1nc(C)c(CNCc2ccccc2OC[C@H](O)CN2CCc3ccccc3C2)c1C 23214368 UCDDAZQQPPCDFQ-RUZDIDTESA-N 448.611 3.608 0 50 IHAA Cc1cc(C)nc(CNC(=O)CCc2nnc(Cc3ccc(-c4ccccc4)cc3)o2)n1 20855048 NTOHTVOSYZEUPK-UHFFFAOYSA-N 427.508 3.983 0 50 IHAA Cc1cc(=O)c(C2=NCCS[C@@H](c3cccc(I)c3)C2)c(O)o1 409414636 ZCHSAECIOQBFNF-OAHLLOKOSA-N 441.290 3.926 0 50 IHAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)cc3n2)cc1 672138 ZWAHQSXXIMZXTQ-UHFFFAOYSA-N 428.418 3.695 0 50 IHAA COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1 19644877 HQAHSUWSYCDQCH-UHFFFAOYSA-N 446.550 3.914 0 50 IHAA COCC(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OC[C@H]2CCCN(C)C2)C1 299775060 JHSLRMWZVRHRTE-SFHVURJKSA-N 444.597 3.812 0 50 IHAA O=C(N[C@H](CCn1cncn1)c1ccccc1)c1cn(Cc2cccc3ccccc23)nn1 11774228 OOYLENJFFLPPCD-HSZRJFAPSA-N 437.507 3.633 0 50 IHAA O=C(CC[C@@H]1CCCN(Cc2cnc(N3CCOCC3)s2)C1)Nc1ccccc1F 11813384 FVGCWRDIYGIUMS-KRWDZBQOSA-N 432.565 3.750 0 50 IHAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cccc(F)c2F)c1=O 11999074 BPYCJNANMYQGGS-UHFFFAOYSA-N 445.510 3.900 0 50 IHAA CC(C)(O)C(=O)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12242311 PFEKHAQXLUFBDP-KRWDZBQOSA-N 425.451 3.841 0 50 IHAA CCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)n(-c2ccccc2)c1=O 13635543 LNTWHGRJNXJVRO-UHFFFAOYSA-N 438.534 3.841 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@H]3CC=CCC3)cnc21 14536048 SBBOUNBWORLWKS-HOTGVXAUSA-N 426.517 3.586 0 50 IHAA CCOC(=O)[C@H]1CCCN(Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)C1 15073353 QLGWGJSIPJBRBY-KRWDZBQOSA-N 432.590 3.577 0 50 IHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 18244614 WZAMISKCAKJUTA-WOJBJXKFSA-N 436.895 3.840 0 50 IHAA COCc1cc(=O)c(O)c(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccc(O)c(OC)c2)o1 1857526466 IEOIDXXTBYTYSH-UHFFFAOYSA-N 436.420 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O=C(N[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F)N[C@H](CCO)C1CCOCC1 482397817 NJPZUJIWFXPSSR-CABCVRRESA-N 428.373 3.786 0 50 IHAA N[C@@H]1CCO[C@H]([C@H]2CCCN(C(=O)c3nn(-c4cc(Cl)ccc4F)c4c3CCC4)C2)C1 1775988889 OFCXJLVRJBAEHO-PXARDIRTSA-N 446.954 3.512 0 50 IHAA COC(=O)c1ccc(-n2cc(C)cn2)c(NS(=O)(=O)c2cc(C)ccc2OC(C)C)c1 1875336186 USZOQQDEYPVPEV-UHFFFAOYSA-N 443.525 3.864 0 50 IHAA C[C@@H]1CN(c2ccccc2F)CCN1c1nnc(CC(F)(F)F)n1C[C@@H]1CCCCO1 1875354607 KQMSWPYLRCMSQI-CVEARBPZSA-N 441.473 3.806 0 50 IHAA Cn1cc(N(C(=O)c2ccccc2)[C@H](C(=O)NCc2ccccc2)c2ccccn2)cn1 2325827230 ZPJIULCEASUWNC-QHCPKHFHSA-N 425.492 3.520 0 50 IHAA CCOc1c(OC)cccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21 812707 GGXUYGKSUYAIBQ-HXUWFJFHSA-N 435.484 3.622 0 50 IHAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4C)c3N2)cc1 884604 MKDBPYVBBMZOHP-QZTJIDSGSA-N 432.450 3.824 0 50 IHAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1C(F)(F)F 2877691 FACUURTUYRVGAK-UHFFFAOYSA-N 442.459 3.898 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2979335 OGQHXQYSIZCMFX-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA Cc1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1C 2990631 XVMBTODLADOQAU-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c1N 8606956 DBNCGVUIKJAOTN-UHFFFAOYSA-N 434.374 3.782 0 50 IHAA CN(C)S(=O)(=O)NC[C@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 12702461 PTROKXMYIZYEIQ-GOSISDBHSA-N 437.993 3.740 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2sccc2C)C1 12835851 JKKPGVYOPRJAET-HXUWFJFHSA-N 429.630 3.981 0 50 IHAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(CCCc1ccccc1)C2 14539835 QRUBARHKJPRAKL-UHFFFAOYSA-N 432.568 3.833 0 50 IHAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cn3cccc(C)c3n2)C1 15063408 JLLLNCPWHGRXBS-RUZDIDTESA-N 435.524 3.680 0 50 IHAA COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4ccc5c(c4)OCO5)ccc23)cc1 19962649 NEZWNOGQFFALLM-UHFFFAOYSA-N 426.432 3.746 0 50 IHAA COC(=O)[C@@H](NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)c1ccccc1 20211314 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IHAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1 1115461 GXQCEXOSXALNDA-UHFFFAOYSA-N 425.466 3.676 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)c2scc3c2OCCO3)C1 11702401 PRQMNMMOILQFGM-HSZRJFAPSA-N 429.538 3.856 0 50 IHAA CN(Cc1ccc2nsnc2c1)Cc1ccccc1OC[C@H](O)CN1CCCCC1 11879007 ABGWFNRSEHWNHW-HXUWFJFHSA-N 426.586 3.549 0 50 IHAA CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cc(CN3CCCCC3)cs1)CCO2 12450576 UDGYIEVVONNMGK-VWLOTQADSA-N 443.657 3.898 0 50 IHAA CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccc(F)cc2)c1 13687801 GHLJODWTGTTZGZ-HXUWFJFHSA-N 443.544 3.613 0 50 IHAA COc1ccc([C@@H](NCC2(OC)CCOCC2)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1 170606849 PGZCZZJPYAIFMH-NHCUHLMSSA-N 434.577 3.921 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239425777 VFVQIDHBAPXDDK-HNVLXTKVSA-N 441.483 3.592 0 50 IHAA C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@@H]1C[C@H](C(=O)OC(C)(C)C)C[C@H]1O 252527923 DRYPBXVOCZPFQD-NEULZYRMSA-N 432.344 3.606 0 50 IHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4Cc5ccc(O)cc5C5(CC5)C4)c3)cc21 462852394 LOWQJPKVMFJFHQ-UHFFFAOYSA-N 426.476 3.734 0 50 IHAA C[C@H](Cn1ncc2ccccc2c1=O)NC(=O)N1CCC[C@]2(CCCc3ccccc32)C1 480092983 DSPVNMQIFDNHJN-NIYFSFCBSA-N 430.552 3.865 0 50 IHAA COCC1(CC(=O)N2CC[C@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)CC1 952893944 OUWYEIFBIDWRSN-IBGZPJMESA-N 427.398 3.725 0 50 IHAA CC(C)C[C@](C)(NC(=O)[C@@H](C)n1cnc2c(N)ncnc21)c1cccc(Br)c1 1467755691 PZZCJLTYJIFXLB-XCLFUZPHSA-N 445.365 3.810 0 50 IHAA C[C@]1(c2cccc(CNC(=O)N[C@H]3CC[C@@H](c4ccc(Cl)cc4)C3)c2)NC(=O)NC1=O 1477730665 DESLKNRZARBGEC-BVZALQNUSA-N 440.931 3.530 0 50 IHAA O=C([C@@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1)N1CCc2cncnc2CC1 1875264695 DCHWQJBNMLPZDL-ZEQKJWHPSA-N 440.547 3.584 0 50 IHAA O=C(Nc1ccc(C(=O)NC[C@@H]2CCCO2)c(Cl)c1)N[C@@H]1CCc2cc(O)ccc2C1 1875265074 GSHRTHKKOYZCTQ-APWZRJJASA-N 443.931 3.633 0 50 IHAA Cn1cc(C(=O)NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c([C@H]2C[C@H]3CC[C@H]2C3)n1 2325829043 YYUMVTJUTMDKIN-GVXVVHGQSA-N 445.438 3.600 0 50 IHAA O=C(O)c1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c1 1232193 IUIOKZXRORJDBN-HNNXBMFYSA-N 446.743 3.798 0 50 IHAA COCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 2755674 FCSWWZMUINPGIF-TZMCWYRMSA-N 447.255 3.682 0 50 IHAA COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)ccc1OCC(=O)O 2819343 KSXZVUFCPFTZBR-UNOMPAQXSA-N 443.477 3.582 0 50 IHAA CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1 2870584 HCMAZHZZAUZOQH-JOCHJYFZSA-N 447.457 3.767 0 50 IHAA CCN(CC)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 2961315 WQHOJNSZBPRPCL-UHFFFAOYSA-N 439.375 3.508 0 50 IHAA O=C(CN1C(=O)S/C(=C/c2c[nH]c3ccccc23)C1=O)N1CCN(c2ccccc2)CC1 8672187 JPHPOLLZIGHVIP-KGENOOAVSA-N 446.532 3.553 0 50 IHAA O=C(CN1CCOc2ccccc2C1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11666785 YNFLOQPXWZNQJM-MHZLTWQESA-N 438.531 3.932 0 50 IHAA CN(C[C@@H]1CCCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 11813583 PFAAEQZZUGVWGH-UUOWRZLLSA-N 446.975 3.697 0 50 IHAA CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1 12380159 FSQVMWQWUYXZNR-UHFFFAOYSA-N 438.461 3.641 0 50 IHAA O=C(CCc1nnc(CCc2ccccc2)o1)N[C@H](CCn1ccnc1)c1ccccc1 12445668 HOUXNBSSYJKZQW-JOCHJYFZSA-N 429.524 3.932 0 50 IHAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1cccs1 13894300 MGRXXQOFNZKEHB-UNOMPAQXSA-N 434.498 3.746 0 50 IHAA O=C(NCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 14356540 IADCWOYVAWHOME-UHFFFAOYSA-N 440.341 3.726 0 50 IHAA CC(C)CN(C)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14960734 VACPHFOLVRYNNS-FQEVSTJZSA-N 445.604 3.598 0 50 IHAA COc1cc(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@@H](CCO)C2)c(Cl)cc1O 22919116 GBXPZNRZQWBBIY-FQEVSTJZSA-N 448.991 3.748 0 50 IHAA COc1ccc2nc(NC(=O)Cn3nc(-c4ccccc4Cl)ccc3=O)sc2c1 71279143 GDYYYAZNUPVRTL-UHFFFAOYSA-N 426.885 3.821 0 50 IHAA COCCOc1ccccc1C(=O)NCc1cccc(-c2nc(-c3ccncc3)no2)c1 170610177 JDLKQXUSJRBJRA-UHFFFAOYSA-N 430.464 3.754 0 50 IHAA COc1ccc([C@H]2Cn3nnc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3CO2)cc1 263617440 NVAPHNGAEBLPJE-GOSISDBHSA-N 432.402 3.507 0 50 IHAA CC(C)N1CC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@H](CCC(=O)O)C1 1076096074 UPJVBEABNZBXMJ-XLIONFOSSA-N 427.511 3.791 0 50 IHAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(Cc5ccco5)c4n3)c(O)c(C)c2oc1=O 1857526441 HCNQOQFDSCWPHV-UHFFFAOYSA-N 445.431 3.543 0 50 IHAA CN(C)c1nc(Cl)c(-c2nc(-c3cnn(C)c3)nn2Cc2cc(F)ccc2F)s1 1875341044 DEPJKCGLVLYFHN-UHFFFAOYSA-N 435.891 3.848 0 50 IHAA C[C@@](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)(C(N)=O)c1ccccc1 2325708510 CQDCROIJDIPBJL-QHCPKHFHSA-N 432.505 3.959 0 50 IHAA CCOc1cc(C(=O)NS(=O)(=O)Oc2ccccc2)cc(-c2ccccc2)c1OC 2325815754 YQAPMVHDKRBFMD-UHFFFAOYSA-N 427.478 3.815 0 50 IHAA Cc1c(C(=O)OCc2nc3ccc(Cl)nc3[nH]2)nnn1-c1ccccc1Br 2325871048 ZTORJXAFJGAPLN-UHFFFAOYSA-N 447.680 3.620 0 50 IHAA Cc1cc(Cl)ccc1C(=O)N=[S@@](C)(=O)C1CCN(C(=O)C2(C)CCOCC2)CC1 2332239081 VRHDGARJFMKUQY-LJAQVGFWSA-N 440.993 3.694 0 50 IHAA COC(=O)c1ccccc1OC(=O)c1cccc(C(=O)Oc2ccccc2C(=O)OC)c1 1176420 MYYXAWBXWUCZOC-UHFFFAOYSA-N 434.400 3.698 0 50 IHAA CCOC(=O)c1sc(NC(=S)Nc2ccc3c(c2)OCO3)c(C(=O)OCC)c1C 2851802 QWONPBJWLPENBT-UHFFFAOYSA-N 436.511 3.948 0 50 IHAA Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)c(C)c1 2861071 TYGSSQZYMODCNR-UHFFFAOYSA-N 425.348 3.634 0 50 IHAA CC(C)Cn1c(CN2CCn3cccc3[C@@H]2C)cnc1S(=O)(=O)Cc1ccccc1 11819214 HROIFBMFWUIFKJ-IBGZPJMESA-N 426.586 3.891 0 50 IHAA O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1cccc(F)c1 12376469 HLSMQVVKIBZAGN-UHFFFAOYSA-N 429.451 3.709 0 50 IHAA biogenic,in-vitro CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F 12430822 CIXNDPRINDYQIF-LJQANCHMSA-N 447.545 3.949 0 50 IHAA COc1cc(CNCc2csc(C)n2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12707483 YDGYKZZLLFRJIK-OAQYLSRUSA-N 433.618 3.754 0 50 IHAA Cc1n[nH]c(C)c1CCN(C)C(=O)CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 14991130 LYKBQNNDSMPGKW-XMMPIXPASA-N 436.531 3.802 0 50 IHAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCOc1ccccc1 44606693 FMSITULVBBMLQK-DPTPRMIHSA-N 446.584 3.799 0 50 IHAA in-vitro Cc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1Cl 169757821 RSWNHISZAVLKCL-LJQANCHMSA-N 446.290 3.818 0 50 IHAA O=C1C[C@H](C(=O)NCc2cccc(-c3nc(-c4ccncc4)no3)c2)c2ccc(F)cc2N1 170610172 FILBKQIFSSNYSL-IBGZPJMESA-N 443.438 3.680 0 50 IHAA COCCCN1Cc2cccc(NS(=O)(=O)Cc3cccc(Br)c3)c2C1 225400280 SSCQXKYAUSAAHM-UHFFFAOYSA-N 439.375 3.743 0 50 IHAA O=c1c2ccccc2nc(SCCCN2CCOCC2)n1-c1ccc(F)c(Cl)c1 253425865 UKWDIZZTQHCPSA-UHFFFAOYSA-N 433.936 3.993 0 50 IHAA O=C(CCn1c(=O)nc(O)c2ccccc21)N1Cc2ccccc2C[C@H]1c1ccccc1 464217678 UBEUMXYUQFKWJN-QHCPKHFHSA-N 425.488 3.818 0 50 IHAA CCOC(=O)c1sc2ncn([C@H](C)C(=O)OCc3ccccc3Cl)c(=O)c2c1C 921169 JOMBHXZDOMRMFP-GFCCVEGCSA-N 434.901 3.901 0 50 IHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc(Br)c1O 1110250 CDHGSBFWOGVDBV-QGZVFWFLSA-N 446.301 3.738 0 50 IHAA COc1cccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)c1 9371530 ICSNGXRQDZCWLO-UHFFFAOYSA-N 434.286 3.993 0 50 IHAA CC(=O)c1ccc(OCc2cc(C(=O)N(Cc3ccncc3)C[C@@H]3CCCO3)no2)cc1 12306768 MXXQOXURDFEULC-NRFANRHFSA-N 435.480 3.673 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2nc(C)cs2)n1CCc1ccccc1 12441611 PWVCXZKLSJZYCC-QGZVFWFLSA-N 432.615 3.877 0 50 IHAA CC(C)n1cc(C(=O)NCc2cc(-c3ccccc3)on2)c(=O)c(C(=O)NC(C)(C)C)c1 14957309 MXQPFFWRNFMORA-UHFFFAOYSA-N 436.512 3.543 0 50 IHAA COc1ccc(NC(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1Cl 33326838 RVDDMJNCLNDDOU-UHFFFAOYSA-N 444.967 3.791 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCCc3ccc(F)cc3)C2)CC1 55384178 KMRPCXWRPVVPOU-QHCPKHFHSA-N 439.575 3.970 0 50 IHAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2cccc(C(C)C)c2)C2=C1C(=O)OC2 169758186 JIWFPPGJVXPNGN-HSZRJFAPSA-N 449.507 3.725 0 50 IHAA Cn1ccc2c(C(=O)N[C@@H]3CCN([C@@H](C(=O)OC(C)(C)C)c4ccccc4)C3=O)cccc21 170608629 FSRHMXXJQWOWNX-IFMALSPDSA-N 447.535 3.592 0 50 IHAA CSCC[C@H](C(=O)N(C)c1nc2ccccc2s1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 248045070 LZUWOZFMXDXUCZ-IIAWOOMASA-N 431.583 3.556 0 50 IHAA Cc1nc(CC(=O)NCc2nnc(SCc3ccccc3F)n2CC(C)C)cs1 299775132 HMQOYYAJOXHDBV-UHFFFAOYSA-N 433.578 3.989 0 50 IHAA C[C@H]1CN(c2nc3ccccc3nc2N2CCC[C@@H](c3nnc4ccccn34)C2)C[C@@H](C)O1 301882090 MPTDVXZAQGYNEK-CEXWTWQISA-N 443.555 3.670 0 50 IHAA COCc1nc(C(=O)NS(=O)(=O)Cc2c(C)cccc2C)c(-c2ccccc2)s1 816334927 RUDRGADPKCXXBL-UHFFFAOYSA-N 430.551 3.833 0 50 IHAA C[C@@H](NC(=O)c1ccc2cnccc2n1)c1ccccc1NS(=O)(=O)c1cccs1 1295153828 IMPDGSQTDZYQOF-CQSZACIVSA-N 438.534 3.983 0 50 IHAA O=C(O)[C@@H]1CN(Cc2ccc(OCCCCN3CCCCC3)cc2)CC12CCOCC2 1857688186 WSVUDBVXVFLNAQ-QHCPKHFHSA-N 430.589 3.645 0 50 IHAA Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1-c1ccc(Br)cc1 646408 VMXAXKLZBIVCMJ-UHFFFAOYSA-N 432.343 3.818 0 50 IHAA COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(C(=O)OC(C)C)cc2)CC1=O 1072247 PSQQZBWYZUUPFB-OAHLLOKOSA-N 430.888 3.905 0 50 IHAA O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccccc1F 1119446 HGTWDOZWXZQNTB-UHFFFAOYSA-N 431.514 3.986 0 50 IHAA Cn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccco1 2220049 NREGSTCHUWPDIL-UHFFFAOYSA-N 429.246 3.847 0 50 IHAA Cc1nn(C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)c(C)c1Br 2709714 RSLLZHICSMCZKH-SFHVURJKSA-N 429.314 3.933 0 50 IHAA COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(-n3nc(O)c(C)c3C)n2)cc1 4082720 CHBYZRJINZCOBD-UHFFFAOYSA-N 433.472 3.884 0 50 IHAA Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCc2ccccc21 8588017 MIMPCXYJQSQTNH-QFIPXVFZSA-N 434.927 3.902 0 50 IHAA COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)c3nonc3C)CC2)cc1OC 11789520 ZZGAUTABTNIVPJ-UHFFFAOYSA-N 447.495 3.889 0 50 IHAA COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(OC(F)F)cc3)CC2)c1 12075718 HARJHYFWSFGVDX-UHFFFAOYSA-N 434.483 3.708 0 50 IHAA CC(=O)c1cc(C(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)cs1 12439647 BTGUSVLXJSVWAC-SFHVURJKSA-N 427.570 3.679 0 50 IHAA CNC(=O)[C@@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1cccc(Cl)c1 23362963 ADRHTRAKMBMTOO-MOPGFXCFSA-N 425.882 3.838 0 50 IHAA CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)sc2c1CCCC2 36007367 YYBNCSUUEDHUJF-UHFFFAOYSA-N 445.560 3.703 0 50 IHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 229881434 DURIVYJWBKVZRM-OKYOBFRVSA-N 429.303 3.829 0 50 IHAA COc1ccc(C(=O)COc2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239135296 KZYGSDRQJMDQRQ-KCQAWASRSA-N 429.472 3.514 0 50 IHAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2C=CC=NN12 254402839 KQSZOQSYWIEUIS-RCTAOEEJSA-N 447.494 3.951 0 50 IHAA COc1cc(C)c(Br)cc1S(=O)(=O)Nc1nnc(-c2ccoc2C)o1 444062396 LFKRQLSUZSPYDB-UHFFFAOYSA-N 428.264 3.518 0 50 IHAA O=C(NC[C@@H]1CC(=O)N(C2CCCC2)C1)c1ccccc1-c1nc(-c2ccccc2)no1 828247855 BVMBAFQSCHGDAF-KRWDZBQOSA-N 430.508 3.925 0 50 IHAA O=C(N1CCC(O)CC1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1ccc(Cl)cn1 1704331082 KFESZIZUYJQGFJ-IZIIKQMZSA-N 425.960 3.689 0 50 IHAA CC(C)c1nccc(C(=O)N2CCC3(CC2)CN(CCC2CCCCC2)C(=O)CCO3)n1 1857725965 CDVKMNFLILFKNR-UHFFFAOYSA-N 442.604 3.794 0 50 IHAA CCN(C)CCNC(=O)c1ccc(NCc2ccc3c(c2)CCC(=O)N3C)cc1Cl 1875254089 YWUIECBVDLFJHF-UHFFFAOYSA-N 428.964 3.543 0 50 IHAA O=C(Nc1ccc(CN2CCN(C3CC3)CC2)cn1)c1csc(-c2ccc(F)cc2)n1 1875264900 CCJOKDUYAIPDIB-UHFFFAOYSA-N 437.544 3.877 0 50 IHAA O=C(c1nc(N2CCOCC2)ncc1Cl)N1CCc2sccc2[C@@H]1c1cccs1 2325725581 ALNZKADQXJTGPE-GOSISDBHSA-N 446.985 3.878 0 50 IHAA COc1cc(Br)c2[nH]c(=N[C@@H]3C[C@@H](OC(C)(C)C)C34CCC4)[nH]c(=N)c2c1 2325839853 HEHGFMMFVSGECJ-HUUCEWRRSA-N 435.366 3.774 0 50 IHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 1051573 YDOALASKYZYXEP-AWEZNQCLSA-N 425.348 3.859 0 50 IHAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)cc2)c1 1071239 PBFXUYBRLMOIDU-UHFFFAOYSA-N 438.549 3.842 0 50 IHAA COc1cccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c1 2793040 WZPKCIJKEPJMEF-UHFFFAOYSA-N 445.342 3.829 0 50 IHAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl 3130658 MAMSWEAFBKFVQI-CQSZACIVSA-N 440.780 3.618 0 50 IHAA CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)Oc1ccccc1 9260719 FVXWKDUHBXHBLS-CQSZACIVSA-N 426.498 3.867 0 50 IHAA COc1ccc(Cc2n[nH]c(SCC(=O)Nc3cccc(Br)c3)n2)cc1 9302492 DZPDPIDFDMKEAR-UHFFFAOYSA-N 433.331 3.897 0 50 IHAA COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1)[C@H](C(=O)NCc1ccccc1)C2 9482373 TYFWEWXRNZDFBZ-QFIPXVFZSA-N 445.519 3.979 0 50 IHAA O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9892644 WZBIAKQPEQGCSX-UHFFFAOYSA-N 430.423 3.884 0 50 IHAA CCCN(C[C@@H]1CCCO1)C(=O)c1cc(OC)ccc1OC1CCN(C(=O)C2CC2)CC1 11813681 BORNGBSBZXFFLT-NRFANRHFSA-N 444.572 3.506 0 50 IHAA CCOc1ccc(CN(CCc2ccc(OC)cc2)CC2CCN(C)CC2)cc1CO 12054333 RXCBNSGNILZCOB-UHFFFAOYSA-N 426.601 3.973 0 50 IHAA Cc1ccsc1C(=O)NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1 15001142 IYBPOZCRUYDATH-KRWDZBQOSA-N 428.583 3.897 0 50 IHAA Cc1nn(C)cc1CN[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 15072006 GYSYFNUZHMVEHR-HXUWFJFHSA-N 447.608 3.780 0 50 IHAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(=O)NCc1cccnc1 17095464 DFRQAJMUXISSOO-IAGOWNOFSA-N 427.526 3.549 0 50 IHAA CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccccc3C)n2CC)n1 19643869 HISQHEPHTKWADL-UHFFFAOYSA-N 445.570 3.566 0 50 IHAA COc1ccc(CC(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1OC 169754705 YMIDQZICHLCFOK-UHFFFAOYSA-N 439.487 3.917 0 50 IHAA O=C1C[C@@H](C(=O)NCc2cccc(-c3nc(-c4ccncc4)no3)c2)c2ccc(F)cc2N1 170610171 FILBKQIFSSNYSL-LJQANCHMSA-N 443.438 3.680 0 50 IHAA CNC(=O)[C@@H]1CN(C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c2ccccc2O1 222024622 MWWLQPMNWPWWOS-UOHKRCFCSA-N 447.373 3.651 0 50 IHAA Cc1ccc2c(C)nc(N3CCC[C@@H](C(=O)NC45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)C3)nc2c1 244633354 GBLWCEAUQSPTHO-YYHHMYROSA-N 434.584 3.663 0 50 IHAA CCN1CCN([C@H](C)CNC(=O)[C@H]2CCCC[C@H]2c2nc3cc(Cl)ccc3[nH]2)CC1 252512106 MOKWBPUITPKYFX-QRQLOZEOSA-N 432.012 3.632 0 50 IHAA Cc1ccc(C)c(-n2cnc3cc(C(=O)N[C@H](CO)C[C@@H](O)c4ccccc4)ccc32)c1 788522047 VDQAEZGTLPXDGL-SQJMNOBHSA-N 429.520 3.857 0 50 IHAA Cn1ccnc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCc1ccc2[nH]ccc2c1 791301520 SDSFKZZLPSIEPI-HXUWFJFHSA-N 437.544 3.655 0 50 IHAA O=C(CCOCC(F)F)N1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952892307 GTGYBTDNQWMQOZ-KRWDZBQOSA-N 437.340 3.580 0 50 IHAA C[C@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1875258476 PEEXZRMMNSNAQL-AWEZNQCLSA-N 442.468 3.816 0 50 IHAA COCCN(C(=O)[C@H](O)CNCC1CCCCC1)[C@@H](C)c1cccc(C(F)(F)F)c1 1875308566 LLLUMNFGQGTLJI-OXJNMPFZSA-N 430.511 3.772 0 50 IHAA CN(C)CC(=O)Nc1cccc(CNC(=O)N(C)[C@H]2C[C@H](Oc3ccccc3)C2(C)C)c1 2325727404 AFZGFYSFIWEGAI-VXKWHMMOSA-N 438.572 3.574 0 50 IHAA CCO[C@@H](C(=O)N1CCC[S@@](=O)(=NC(=O)Cc2cccc3ccccc23)CC1)C(C)C 2332238230 HVPRPWPJKSXCFA-IPBJYNAHSA-N 444.597 3.670 0 50 IHAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1 809573 NMEGAGRGALCQLO-UHFFFAOYSA-N 443.503 3.938 0 50 IHAA Cc1nc(O)nc(C)c1CCC(=O)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 2356146143 UFONBKWQMMATKN-SANMLTNESA-N 443.551 3.695 0 50 IHAA Cc1cc(C)cc(N([C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)c1 2876292 SHOMDBMFDVZLNF-FQEVSTJZSA-N 428.598 3.939 0 50 IHAA O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nnc(Cc2ccc(Cl)cc2)s1 2878071 NBHLLHVNIRZATB-UHFFFAOYSA-N 435.958 3.726 0 50 IHAA Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccccc2)c2c(C)n[nH]c2n1 460468597 FFAMXTUSKURXQP-NRFANRHFSA-N 427.508 3.579 0 50 IHAA O=C(Nc1nnc(CSc2ccccc2)s1)C1CCN(C(=O)c2ccco2)CC1 9191010 CWVGUNWWLBYPDR-UHFFFAOYSA-N 428.539 3.914 0 50 IHAA Cc1ncsc1CCCNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12201703 KKVFMCRBOSKIOH-UHFFFAOYSA-N 427.570 3.594 0 50 IHAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 100651991 LWLFJFSXWLTJNX-LATRNWQMSA-N 435.863 3.691 0 50 IHAA COc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 23340341 CYZYKKXNTYZMBQ-SFHVURJKSA-N 437.515 3.727 0 50 IHAA COc1cccc(CNC(=O)CC[C@H]2CCCN(Cc3cccn3-c3ncccn3)C2)c1 23311399 HYBLEOCWJQADML-HXUWFJFHSA-N 433.556 3.585 0 50 IHAA COc1cccc(C(=O)N2CCN(C(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)CC2)c1 482919868 UYAQLYGEPJGPLK-HXUWFJFHSA-N 441.503 3.604 0 50 IHAA COC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645186 GNHUVZUKAQJOMW-UHFFFAOYSA-N 444.417 3.978 0 50 IHAA Cc1cccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C 239433691 YHXASPCDONLQAN-PNPOHOSWSA-N 440.543 3.906 0 50 IHAA Cc1oncc1C(=O)N1CCC([C@@H](Cc2ccc(F)cc2F)N(C)C(=O)C2CC2)CC1 299755493 AMTAPMIJLVWNFS-OAQYLSRUSA-N 431.483 3.593 0 50 IHAA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2CN2CCC[C@H](C(N)=O)C2)s1 170617464 SRFAHFWJMSBSKR-INIZCTEOSA-N 435.615 3.544 0 50 IHAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCNC(=O)[C@H]3c3ccccc3F)ccc21 784578526 QBYGSRIBZYIQOT-DHIUTWEWSA-N 444.462 3.593 0 50 IHAA COC(=O)c1cc(CNC(=O)c2cccc(OC)c2)cc(NC(=O)Cc2ccsc2)c1 12056233 MMEKAYCGOSVXKL-UHFFFAOYSA-N 438.505 3.655 0 50 IHAA CC[C@H]1CCCCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190096 LXZOSDZAHHXIIS-OFVILXPXSA-N 437.515 3.599 0 50 IHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2CCCO2)CC1 12281541 AGFJPJMGHFYIED-NHCUHLMSSA-N 426.582 3.849 0 50 IHAA O[C@@H](COc1ccccc1CNCc1ccc(C(F)(F)F)cc1)CN1CCSCC1 12459490 OVDJKJVZRQDXBM-HXUWFJFHSA-N 440.531 3.784 0 50 IHAA Cc1csc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc(-n3cnnn3)c2)c1 14972934 LEEWQDLDWOXQJK-UHFFFAOYSA-N 448.527 3.801 0 50 IHAA O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cccc(Cl)c1Cl 16361237 ILKYZGIVHAWJKD-UHFFFAOYSA-N 430.313 3.658 0 50 IHAA O=C(O)[C@@H]1CN(Cc2nc(Cc3cccc(Br)c3)no2)Cc2ccccc21 1857531442 VIGNRAYXPHEOOH-QGZVFWFLSA-N 428.286 3.607 0 50 IHAA CCCc1nnc(N2C[C@@H](C(=O)NCC3(c4ccccc4F)CCCC3)CC2=O)s1 1857735593 GHVFCQRMNSOQQE-HNNXBMFYSA-N 430.549 3.611 0 50 IHAA NC(=O)[C@@H](OC(=O)c1ccc(OCc2ccccn2)cc1)c1ccc(Br)cc1 1875260927 PXHVLDIPKNNHCA-IBGZPJMESA-N 441.281 3.807 0 50 IHAA O=S(=O)(c1ccccc1)N1C[C@@H]2[C@H](CCN2c2nc(C(F)(F)F)nc3ccccc23)C1 1775988565 WXMMKDGWAOQGJV-RDTXWAMCSA-N 448.470 3.548 0 50 IHAA COC(=O)c1ccccc1CCNC(=O)CN(C)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239269 BZGCXTUUCWJSGH-VWLOTQADSA-N 434.511 3.992 0 50 IHAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 652602 PZIXSCBZBXMPEG-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA CC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1 1196250 PUBUOTFILXLRAK-UHFFFAOYSA-N 438.461 3.641 0 50 IHAA COc1ccc(NC(=O)CSC2=N[C@@H](c3ccccc3)CC(=O)N2)cc1Br 2746289 GJPPHSQMFGQIII-OAHLLOKOSA-N 448.342 3.747 0 50 IHAA COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 2843073 PQOHBKRUUVOGQJ-UHFFFAOYSA-N 438.549 3.801 0 50 IHAA O=C(c1ccc(N2CCC(NCc3cccc(Cl)c3)CC2)cc1)N1CCC[C@H](CO)C1 11838411 DVKCTFGHGSYEDH-FQEVSTJZSA-N 442.003 3.943 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 11843227 AGEOEANSJWTEIN-XMMPIXPASA-N 427.472 3.966 0 50 IHAA O=C(CCc1ccccn1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12434630 AJQXBIZZCLHNJC-HHHXNRCGSA-N 447.623 3.901 0 50 IHAA Cc1ccnn1CCC(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 14971442 UUKRETOUTBWGNO-QHCPKHFHSA-N 442.579 3.641 0 50 IHAA CCc1c(C)sc(NC(=O)COCC(=O)O)c1C(=O)Nc1cccc(C(F)(F)F)c1 19640217 MFEZOGFWIQTTJI-UHFFFAOYSA-N 444.431 3.930 0 50 IHAA O=C(Nc1nnc(SCc2ccccc2)s1)[C@H](c1ccccc1)N1CCOCC1 20226822 URJUJTAGGQBDOF-SFHVURJKSA-N 426.567 3.842 0 50 IHAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1ccc(Br)cc1 138564764 ZTLSBLCLYFIIBS-RCCFBDPRSA-N 446.732 3.638 0 50 IHAA COCCN(CCCNC(=O)c1ccc2ccccc2n1)C(=O)c1ccc2ccccc2n1 170598431 VYJKEUIIQPKPKA-UHFFFAOYSA-N 442.519 3.692 0 50 IHAA COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc1ncc(C)s1)C2 888090756 RLVUKLCJNHFBFW-HNNXBMFYSA-N 433.530 3.769 0 50 IHAA C[C@@H]1CC=C(C(=O)N=S2(=O)CCC3(CC2)C[C@@H](NC(=O)CC(C)(C)C)CCO3)CC1 2332238280 KCFBPRFDMCQKCJ-OCKHPJKUSA-N 438.634 3.991 0 50 IHAA O=C(Nc1ccc(I)cc1)OCn1c(=O)sc2ccccc21 625632 YZQSLVSOQDAVSD-UHFFFAOYSA-N 426.235 3.874 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)c2ccccc2)cc1 877003 VTWKXLOAUULKIG-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA CCn1cc(Br)c(C(=O)NC(=S)Nc2ccccc2Br)n1 1002752 KAQUHFLMCRZQGK-UHFFFAOYSA-N 432.141 3.555 0 50 IHAA COc1cc(C(C)=O)ccc1OC(=O)c1cc2cc(Br)cc(OC)c2oc1=O 1070151 PULIUDUIJJPHKL-UHFFFAOYSA-N 447.237 3.995 0 50 IHAA Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C2=O)cc1 1075347 KOEASSKUJYGXOS-UHFFFAOYSA-N 443.478 3.897 0 50 IHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1148669 PEMGZGSMGKGYDH-UHFFFAOYSA-N 436.839 3.627 0 50 IHAA O=C(N[C@H](c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1)OCc1ccccc1 12336404 UGNVJLOMZYWKCH-NRFANRHFSA-N 425.462 3.814 0 50 IHAA COc1ncccc1C(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12586086 JKQACDHXTKLWKI-DEOSSOPVSA-N 449.595 3.591 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2ccccc2-n2cccn2)C1)NCc1ccccc1F 15076979 AIRITFNVRYJIKZ-IBGZPJMESA-N 434.515 3.960 0 50 IHAA COc1cc(C(=O)O[C@H]2CCN(CCCC(=O)c3ccc(F)cc3)C2)cc(OC)c1OC 71769295 HQQZFTYLAGVMLP-IBGZPJMESA-N 445.487 3.746 0 50 IHAA O=C(NCc1cc(F)cc(F)c1)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760232 TXEZRHPVUJHBRY-UHFFFAOYSA-N 448.473 3.631 0 50 IHAA NC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2O)o1 436577429 RWKPLLCQWLBPSB-UHFFFAOYSA-N 448.262 3.573 0 50 IHAA Cc1cc(CNC(=O)c2ccccc2NC(=O)c2cccc(Br)c2)n(C)n1 803463859 HTLAKXRTJZHKBK-UHFFFAOYSA-N 427.302 3.673 0 50 IHAA O=S(=O)(c1ccccc1)N1C[C@H]2CCN(c3nc(C(F)(F)F)nc4ccccc34)[C@H]2C1 1775988563 WXMMKDGWAOQGJV-KDOFPFPSSA-N 448.470 3.548 0 50 IHAA C[C@@]12CCCC(=O)N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 1776004166 ODTGYVZLWMXZFT-OAQYLSRUSA-N 437.297 3.938 0 50 IHAA COc1ccc2[nH]c(=NCCc3c(Br)cncc3Br)sc2n1 1875356917 RPVSFBNAXPBZFS-UHFFFAOYSA-N 444.152 3.696 0 50 IHAA O=C([C@@H]1CCC[C@@H](C(=O)N2CCOC3(CCCCC3)C2)C1)N1CCOC2(CCCCC2)C1 2325736977 RGAHAWBBKMLPOP-FGZHOGPDSA-N 446.632 3.916 0 50 IHAA O=C1Cc2cccc(NS(=O)(=O)c3cc(Br)cc(Br)c3)c2N1 2325866561 PQZQUOBOFAEFOY-UHFFFAOYSA-N 446.120 3.507 0 50 IHAA Cc1ccc(CN(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 920770 BYWQPIJCMMLVQP-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1I 1070937 HDCLGYFMZBLSMW-UHFFFAOYSA-N 426.279 3.735 0 50 IHAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 1175823 QQSWGMATYULSBR-UHFFFAOYSA-N 443.407 3.785 0 50 IHAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC[C@@H]1COc2ccccc2O1 11782978 UXTWHOISLFYLGE-AJTFRIOCSA-N 444.531 3.768 0 50 IHAA CN(Cc1nc2ccc(F)cc2[nH]1)Cc1c(C(=O)N2CCCCC2)nc2sccn12 11817406 IWJQRTGFFLUYAX-UHFFFAOYSA-N 426.521 3.669 0 50 IHAA O=C(CCC1CCN(C(=O)C2CCOCC2)CC1)N1CCC(Cc2ccccc2)CC1 12073098 ZTTZYQRUEXFSFK-UHFFFAOYSA-N 426.601 3.913 0 50 IHAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCC[C@@H]1CCCO 12315057 AZQXOVZIGGRBDL-HSZRJFAPSA-N 437.584 3.892 0 50 IHAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cn(Cc2ccccc2C(F)(F)F)nn1 14957321 DYGLOOYQTXOVAR-UHFFFAOYSA-N 440.429 3.803 0 50 IHAA Cc1ccccc1-c1cccc(CN(C)CCn2cc(C(=O)NCc3ccncc3)nn2)c1 14981336 CTOWZBFYKAFQEV-UHFFFAOYSA-N 440.551 3.711 0 50 IHAA CCOC(=O)N1CCC(N2CCC[C@](CCOc3ccccc3)(C(=O)OCC)C2)CC1 15075626 KUJFSNRAMUNKSR-XMMPIXPASA-N 432.561 3.722 0 50 IHAA COC(=O)c1c(NC(=S)N2CCN(Cc3cccc(OC)c3)CC2)sc(C)c1C 16347030 IAXPZRJMRAONAY-UHFFFAOYSA-N 433.599 3.675 0 50 IHAA NS(=O)(=O)c1ccc(CCNCc2ccccc2OCc2ccc(Cl)cc2)cc1 19922733 SCFCLHZZHVEZKS-UHFFFAOYSA-N 430.957 3.899 0 50 IHAA COc1cccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1OC 169753203 DFVPOBCEYPOMAF-UHFFFAOYSA-N 426.904 3.710 0 50 IHAA Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N[C@H]1C[C@@H]1c1c(F)cccc1Cl 170636936 BGIMDOJRPHIVDF-WFASDCNBSA-N 446.935 3.907 0 50 IHAA Cc1ccc(C)c(OCC(=O)NC[C@@]2(C)CCN(C(=O)COc3cc(C)ccc3C)C2)c1 225669567 GEGDKLJENTUJBG-AREMUKBSSA-N 438.568 3.733 0 50 IHAA COc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)c(OC)c1 239433001 XBURRTUYWLXGOK-CXWWUJLYSA-N 444.487 3.514 0 50 IHAA CCOC(=O)c1cc(C(F)(F)F)sc1NS(=O)(=O)c1c(C)nn(CC)c1C 328594194 YGBKTIHATPTOFQ-UHFFFAOYSA-N 425.454 3.578 0 50 IHAA COc1ccc(-n2cccn2)c(CN2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1 824629379 MSMFRGOUUUWZKX-UHFFFAOYSA-N 430.552 3.678 0 50 IHAA O[C@@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)COc1ccc(C(F)(F)F)cc1 920057727 XDAHBXVVALONQQ-KRWDZBQOSA-N 440.425 3.984 0 50 IHAA COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(Cl)c1Cl 640122 WOIYGNDTQIIFNM-UHFFFAOYSA-N 442.324 3.601 0 50 IHAA COc1ccc(NC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)c(OC)c1 1077412 UUONDLGPUSANBE-UHFFFAOYSA-N 434.242 3.834 0 50 IHAA O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 1099972 GVPHITJWXBKKFD-UHFFFAOYSA-N 429.923 3.680 0 50 IHAA O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nnc(SCc2ccccc2)s1 1127234 RLPWJFBFYKMQTA-UHFFFAOYSA-N 438.534 3.845 0 50 IHAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)ccc1Cl 1142899 UKOGMZOOYGRFRY-UHFFFAOYSA-N 435.354 3.579 0 50 IHAA COC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)s1 2836341 QTNPJHLLVZFNPX-UHFFFAOYSA-N 442.522 3.616 0 50 IHAA CCOc1cc(C=O)cc(I)c1OCc1cccc(C(=O)O)c1 8451881 WHHSZMMGBZZPKS-UHFFFAOYSA-N 426.206 3.780 0 50 IHAA COc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2ccccc2c1Br 10078258 RXRUCNVEPNABMD-UHFFFAOYSA-N 435.299 3.511 0 50 IHAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(Cc1cccc(OC)c1)CC2 14534686 WBJRLETYNIECAK-UHFFFAOYSA-N 435.524 3.684 0 50 IHAA CC(C)CN1CC[C@@H](N2CCOCC2)[C@@H](CCC(=O)NCc2cccc3ccccc23)C1 14879261 UXOZCHATCPFGBG-AZGAKELHSA-N 437.628 3.915 0 50 IHAA O=C(NCCOc1cccnc1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 14981076 FHNJUILSNBOUNS-UHFFFAOYSA-N 445.563 3.976 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN(Cc3cnn(C(C)C)c3)CC2)c(Cl)c1 15064809 HZKBXODGWVFBER-UHFFFAOYSA-N 434.968 3.537 0 50 IHAA CC(=O)N1c2cc(S(=O)(=O)NCc3ccc(C)cc3)c(Br)cc2C[C@H]1C 40450619 QIGCTMDKYRQLNE-CYBMUJFWSA-N 437.359 3.534 0 50 IHAA CCC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2ccc(NC(=O)C(C)C)cc2)c1 225525868 AVMANCLPCKCFTO-UHFFFAOYSA-N 436.917 3.646 0 50 IHAA CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)[C@@H](c2ccncc2)C1 225844839 VROGBAUUGAIZAG-LJQANCHMSA-N 432.471 3.592 0 50 IHAA COc1ccc([C@@H]2CC(c3cc(OC)ccc3OC)=NN2C(=O)CCCC(=O)O)cc1 225849242 HHGJPNYGJXQAHA-FQEVSTJZSA-N 426.469 3.645 0 50 IHAA CCOc1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)CC2)cc1 239203153 RVGFAGRWRVUULT-BBXUTRNXSA-N 434.536 3.636 0 50 IHAA O=C(NCc1ccc2c(c1)CN(C(=O)c1cccc3nc[nH]c13)C2)c1cccc2nc[nH]c12 470977515 WURZWOAIJCJDOD-UHFFFAOYSA-N 436.475 3.525 0 50 IHAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)NCCc1nnc2n1CCC2 477813504 IYHJMUANZFUZAW-UHFFFAOYSA-N 440.345 3.693 0 50 IHAA O=C(N1CCc2ccc([C@H](O)CN[C@@H]3CCCc4ccc(F)cc43)cc2C1)C(F)(F)F 1875309565 CMQJGDIYHQSXIE-NHCUHLMSSA-N 436.449 3.973 0 50 IHAA C[C@@H](C(=O)OCc1ccccc1)S(=O)(=O)NC(=O)c1sc2ccccc2c1Cl 2325733088 UJGNTFKRLQGOHO-LBPRGKRZSA-N 437.926 3.746 0 50 IHAA CSc1cc(C(=O)N=[S@]2(=O)CCCN(C(=O)[C@@H](C)c3cccs3)CC2)ccn1 2325886370 SMFDEFGBEKRTTK-POXGOYDTSA-N 437.612 3.509 0 50 IHAA Cc1ccc(C(=O)N2CCC([S@](C)(=O)=NC(=O)[C@H](C)C3CCC3)CC2)c(C2CC2)n1 2332239168 ZGLSYPHBQXVYBK-JTBPQFFMSA-N 431.602 3.933 0 50 IHAA COc1cc(OC)c([C@H]2SCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 864524 MEANQVUBEIWDGE-GOSISDBHSA-N 429.947 3.802 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)n1 945480 VJKGSIAOXMUVOT-UHFFFAOYSA-N 436.415 3.857 0 50 IHAA CCOc1nnc(-c2ccc(C)c(S(=O)(=O)NCc3cccnc3)c2)c2ccccc12 1128449 FECUUXMORFWCSM-UHFFFAOYSA-N 434.521 3.877 0 50 IHAA COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1 2881067 HJPDVZAGQSPUJU-UHFFFAOYSA-N 449.912 3.829 0 50 IHAA CN(CCN1CCCCC1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11667628 UFMUAYJOZGCNJL-UHFFFAOYSA-N 436.600 3.683 0 50 IHAA COc1ccc([C@@H](C)NC(=O)c2cn(CC3CCCCC3)cc(C(=O)N(C)C)c2=O)cc1 11999079 WWMNVXVTHPMACU-QGZVFWFLSA-N 439.556 3.630 0 50 IHAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1cccnc1)C2 12078815 WHXMJEFAWXWROO-QRQCRPRQSA-N 435.549 3.695 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCC(=O)N(Cc3ccc(F)c(F)c3)CC2)CC1 12247706 AGVGWSCDJZBCKI-LJQANCHMSA-N 429.511 3.677 0 50 IHAA O=C(NCc1ccnc2ccccc12)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12449445 OCRCRMOIBVFKPJ-UHFFFAOYSA-N 429.520 3.945 0 50 IHAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 12581150 DSFVTXRNXYHMOT-SANMLTNESA-N 435.568 3.994 0 50 IHAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c(C)c1 17100723 OYPVISZIAWUTDJ-GOSISDBHSA-N 436.599 3.976 0 50 IHAA CC(C)(C)OC(=O)NC[C@H]1CCCC[C@]12NC(=O)N(Cc1cccc3cccnc13)C2=O 170647406 XFASOVMXYUSYLI-KOSHJBKYSA-N 438.528 3.740 0 50 IHAA NC(=O)[C@@H]1CCCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)C1 239869310 CYEBBBMBHFTKCX-NOZRDPDXSA-N 440.547 3.715 0 50 IHAA CC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCCOc2cccnc2)[C@H](c2ccccc2)C1 253427596 ARFRRCVFPKJAQZ-LEWJYISDSA-N 425.529 3.760 0 50 IHAA COc1ccc2nc(NC(=O)[C@H]3C[C@@H](OC)CN3C(=O)OCc3ccccc3)sc2c1 1349315873 HYQYDXIYCJYIDP-SJLPKXTDSA-N 441.509 3.670 0 50 IHAA CC1(C)CN(C(=O)OCc2ccccc2)[C@H]1C(=O)Nc1cccc(-c2ccc(O)nn2)c1 2325854352 YZWRUSAJWZISQA-NRFANRHFSA-N 432.480 3.835 0 50 IHAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)CCc3ccc(OC)c(OC)c3)cc21 1216678 NQYAIYNPMAUCPU-UHFFFAOYSA-N 428.460 3.555 0 50 IHAA C[C@@H]1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21 8590396 XLDBDHIJYCTTHA-MRXNPFEDSA-N 442.947 3.868 0 50 IHAA CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccccc4F)CC3)ccc21 8609371 NWPWLLRXNQSBOD-UHFFFAOYSA-N 444.532 3.729 0 50 IHAA O=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)NC[C@@H](c1ccc(F)cc1)N1CCCC1 12159936 XRBQKRAVTGVJJZ-XUZZJYLKSA-N 443.588 3.812 0 50 IHAA CCOc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1 12218453 JGEZQMAXGOVZOY-KNQAVFIVSA-N 436.581 3.975 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Br)c2)c1 13940030 XFXVIFJXUJZETQ-UHFFFAOYSA-N 441.347 3.741 0 50 IHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2ccco2)CC3)cc1 14532303 RAGHUEUAXSVQAR-UHFFFAOYSA-N 439.556 3.786 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2ccccc2-n2cccn2)C1)NCc1ccccc1F 15076981 AIRITFNVRYJIKZ-LJQANCHMSA-N 434.515 3.960 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c3ccccc23)CN1Cc1ccccc1Cl 23374493 MNGJIAKUZZOEEV-CVDCTZTESA-N 437.971 3.981 0 50 IHAA COc1cccc(N2CCN(Cc3nc(-c4cc(OC)ccc4OC)oc3C)CC2=O)c1 55243817 RGRRPXUCJQGNRM-UHFFFAOYSA-N 437.496 3.525 0 50 IHAA O=C(Cc1cc(Cl)c2c(c1)OCCO2)N[C@H]1C(=O)Nc2c1ccc(Cl)c2Cl 253395270 RVANFVFOQJVRHU-MRXNPFEDSA-N 427.671 3.770 0 50 IHAA O=C(CCc1nc(O)c2ccccc2n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 299754346 BYQRZZAKUKCZOI-NVNZTLJMSA-N 432.568 3.690 0 50 IHAA biogenic C[C@]1(C(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)Cc2ccccc2C(=O)O1 726538444 VCCUALNBOCOYJE-BXKMTCNYSA-N 435.455 3.754 0 50 IHAA Cc1nnc(CN2C[C@@H]3CN(Cc4ccns4)C[C@]3(CCc3ccccc3)C2)s1 1772804906 GVIPJLVNSXKEDD-SIKLNZKXSA-N 425.627 3.870 0 50 IHAA O=C1[C@@H](NC(=O)N2CC[C@@H]2c2ccccc2F)CCN1c1cccc(OC(F)(F)F)c1 1875301390 HQXMXTDSQYQMBX-ZWKOTPCHSA-N 437.393 3.986 0 50 IHAA C=CC(=O)N1CCC(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)CC1 1875370589 UXUXNAAVSAMFJE-GOSISDBHSA-N 438.355 3.738 0 50 IHAA COc1ccccc1Nc1ncccc1C(=O)N1CCc2c(sc3ncnc(N)c23)C1 2325722628 PJNOHUWGLNJTON-UHFFFAOYSA-N 432.509 3.619 0 50 IHAA Nc1ncnc2sc3c(c12)CCN(C(=O)c1ccc(Cl)nc1Nc1cccnc1)C3 2325879552 ZCWNORHZXAEIKC-UHFFFAOYSA-N 437.916 3.659 0 50 IHAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12 707843 MRQCQNCTUKDNRE-KWMZMRFFSA-N 437.451 3.525 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1Cl 797739 UGGJSAKECRFASP-UHFFFAOYSA-N 447.738 3.516 0 50 IHAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1112989 WXKAJEDFUINKBE-UHFFFAOYSA-N 437.930 3.923 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1 1119722 JYIUQBYLMBQABQ-UHFFFAOYSA-N 426.494 3.822 0 50 IHAA CCOc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 2980133 GCKBRIHCTDANIV-UHFFFAOYSA-N 438.549 3.905 0 50 IHAA Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c(C)c1 3048105 DNGCFMDJZXRIDP-UHFFFAOYSA-N 428.510 3.631 0 50 IHAA COc1ccc(C[C@]2(CCC(=O)NC34CC5CC(CC(C5)C3)C4)CCC(=O)N2)cc1OC 11842051 NAHLZJNRUHZJPG-CTCZGSPCSA-N 440.584 3.760 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)N(C)Cc4ccon4)c(C)c23)c1 12160410 PWOPJSCQPMWDFP-UHFFFAOYSA-N 437.525 3.923 0 50 IHAA CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cccc(OC(F)(F)F)c1)C2 14732367 WGKDPJVUBGPMQC-INIZCTEOSA-N 436.478 3.685 0 50 IHAA O=C(N[C@@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19800067 NCLSRMNJNUCELB-WCQYABFASA-N 430.557 3.644 0 50 IHAA O=C(NCCCN1CCOCC1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 19894421 BFVRTWKUCXHWJI-UHFFFAOYSA-N 441.535 3.515 0 50 IHAA COc1cc(/C=c2/sc3nc(-c4ccccc4)nn3c2=O)ccc1OCc1ccccc1 26687326 VLZNLQLVRJDZQG-PXLXIMEGSA-N 441.512 3.953 0 50 IHAA CO[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)CC[C@H]1C 170603463 GKVOPNLZNXLSGD-DNVCBOLYSA-N 436.961 3.662 0 50 IHAA CNS(=O)(=O)c1ccc2c(c1)N(C(=O)COc1cc(Cl)c(Cl)cc1Cl)CC2 170639113 HHUKTVRCOQKBSZ-UHFFFAOYSA-N 449.743 3.523 0 50 IHAA Cc1sc2ncn(C[C@H]3CCCO3)c(=O)c2c1C(=O)Nc1ccccc1Br 227156045 UDSWNLQQMASHQR-GFCCVEGCSA-N 448.342 3.960 0 50 IHAA CC(=O)N(c1nc(Cn2cnc3snc(C)c3c2=O)cs1)c1ccc(C)cc1C 241383214 MTIXCDJDMISUHF-UHFFFAOYSA-N 425.539 3.968 0 50 IHAA COc1cccc(CNCc2cc3ccc(F)cc3n(Cc3ccccn3)c2=O)c1OC 299774089 GGNBWGOSELWQRS-UHFFFAOYSA-N 433.483 3.891 0 50 IHAA COc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 1104360 XLUBJAPNKGPJRX-IRXDYDNUSA-N 443.377 3.779 0 50 IHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(I)cc2)NC(=O)N1 1132315 RGCHYOBVMJTHAL-MRXNPFEDSA-N 433.249 3.558 0 50 IHAA Cc1nn(Cn2ccc(C(=O)Nc3ccccc3OC(F)F)n2)c(C)c1Br 2795585 SXXKNCMSROEBAW-UHFFFAOYSA-N 440.248 3.818 0 50 IHAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCc2ccccc2C1 2882035 BZAMGVNWTBAIJH-UHFFFAOYSA-N 442.581 3.570 0 50 IHAA CC[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccccc1 9302497 MIYBOWCHVYBRFE-KDOFPFPSSA-N 441.532 3.955 0 50 IHAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCCc3ccccc3)nc2s1 10381720 YURYBAACIURVHS-UHFFFAOYSA-N 439.562 3.859 0 50 IHAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2 12048773 ZEIJLTAMXMDZSG-IBGZPJMESA-N 431.458 3.702 0 50 IHAA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([C@@H](C)O)c3ccccc32)cc1 12383203 HIQQVVDOGSFVSV-XLGDECSMSA-N 425.484 3.627 0 50 IHAA COC(=O)[C@@H]1CCCN1C1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2)CC1 14985739 SQLHRSGBGKQYMX-QHCPKHFHSA-N 437.540 3.554 0 50 IHAA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2ccccc2OCCO)C[C@@]1(C)CO 20204409 JHYAODPNTQGTLI-QDSKXPNFSA-N 432.992 3.635 0 50 IHAA COc1ccc(-c2cc(N3CC[C@@H](NC(=O)c4cccc(OC(F)(F)F)c4)C3)[nH]n2)cc1 169754314 XCRVFKLTEBLYPX-MRXNPFEDSA-N 446.429 3.993 0 50 IHAA CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(Cl)cc4)ccn3n2)cc1 169781165 NJXPIJOTHFPPPY-UHFFFAOYSA-N 436.899 3.645 0 50 IHAA CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245312814 XMPMGJJQSQPGEC-UAFMIMERSA-N 437.293 3.554 0 50 IHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2nc(-c3ccccc3)co2)C1=O 752972939 ALZMJEYIAJNGPH-VWLOTQADSA-N 440.459 3.901 0 50 IHAA O=C(c1ccc2nc[nH]c2c1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857703724 XUXISHWQEBBDLZ-NRFANRHFSA-N 446.551 3.802 0 50 IHAA O=C(O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)CC1 1875263927 SSERSWAYCVTMRL-SFHVURJKSA-N 442.462 3.960 0 50 IHAA CC(C)(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2)c1nc2ccc(Cl)cc2o1 1875329560 CRUBUNDMGWITQM-UHFFFAOYSA-N 433.917 3.925 0 50 IHAA O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)OCc1c(F)cccc1Cl 1115756 BZWVEHHNMFTRQO-UHFFFAOYSA-N 426.680 3.808 0 50 IHAA CN(CCCC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccccc1 2863085 CNSJOTMNLBJXTM-UHFFFAOYSA-N 429.311 3.628 0 50 IHAA CCOC(=O)Cc1csc(NC(=O)COc2cc(C)c(Br)cc2C)n1 2880829 QBKWAFXSGVZYLD-UHFFFAOYSA-N 427.320 3.646 0 50 IHAA O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccccc1 9434147 OKJDRKGINMJLQZ-UHFFFAOYSA-N 437.517 3.667 0 50 IHAA Cc1ccc(OCC(=O)N2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1 12227374 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CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@H](C(=O)c3ccc(OC)c(F)c3)C2)c1C 11815377 GDGYIHFZBOXEDI-INIZCTEOSA-N 430.476 3.691 0 50 IHAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccc(OC)c(OC)c2)CC1 12027819 XMENQJBVQYWBEM-GOSISDBHSA-N 434.533 3.840 0 50 IHAA COCc1ccc(C(=O)N2CCC[C@@H](N(C)CCc3ccc(OC)c(OC)c3)C2)s1 15065681 VEZLERFEJLCRJP-GOSISDBHSA-N 432.586 3.691 0 50 IHAA CSc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1C(=O)N1CCOCC1 16625546 BTLHBKVQSUFICY-UHFFFAOYSA-N 434.583 3.805 0 50 IHAA Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CCc3ccccc3C2)c1 20902071 GRMHMNJYUQIVHR-DEOSSOPVSA-N 428.536 3.553 0 50 IHAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 22170624 APGWPBDTOCJJKF-UHFFFAOYSA-N 444.553 3.930 0 50 IHAA COC(=O)c1ccccc1-n1ncc(N[C@H](C)c2ccc3c(c2)OCO3)c(Cl)c1=O 170649156 ODXZLQBRSCMAME-GFCCVEGCSA-N 427.844 3.574 0 50 IHAA CSCC[C@@H](NC(=O)Cc1c(-c2ccc(F)cc2)n[nH]c1C)c1nnc2ccccn12 206231966 QWJWKJAZSGZWKO-GOSISDBHSA-N 438.532 3.720 0 50 IHAA COC(=O)[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1c1ccc(=O)oc1 257346919 FCBMOZHERSIGKF-MLOOWJPISA-N 444.568 3.641 0 50 IHAA CN1CCN(CCOc2ccccc2CN2CCC[C@@H](c3nc4ccccc4o3)C2)CC1 952966997 YFWQXFAHADYSFU-JOCHJYFZSA-N 434.584 3.834 0 50 IHAA CN(Cc1cc(-c2ccccn2)no1)C(=O)c1c(N2CCOCC2)noc1-c1ccccc1 1704332461 XGHGNKNOFFGVSW-UHFFFAOYSA-N 445.479 3.500 0 50 IHAA CCn1cc(/N=c2\scc(-c3cnn(C)c3)n2Cc2ccc(-n3ccnc3)c(F)c2)cn1 1775988621 NPXPPNBWZZBEHM-QYQHSDTDSA-N 448.531 3.772 0 50 IHAA CCCn1/c(=N\C(=O)c2nc(=NCc3ccco3)[nH]cc2Cl)n(CC)c2ccccc21 1875351106 LCMUPZAWWAAORX-QYQHSDTDSA-N 438.919 3.684 0 50 IHAA COc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 1104359 XLUBJAPNKGPJRX-DLBZAZTESA-N 443.377 3.779 0 50 IHAA Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 1144734 GMKTUPHAAHQFCI-QGZVFWFLSA-N 437.569 3.962 0 50 IHAA CCOC(=O)c1c(C)[nH]c(C(=O)N(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c1C 11844039 LDCHYRCWXAJAKN-HXUWFJFHSA-N 443.563 3.974 0 50 IHAA CC(C)N(C)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12247473 UFJNIUCGDIVDFQ-UHFFFAOYSA-N 438.572 3.615 0 50 IHAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)CCc2ccccn2)c1=O 12338186 XEAQTHWVQMIOBH-UHFFFAOYSA-N 438.572 3.593 0 50 IHAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCn2cncn2)c(C)c1C 14957851 PHPGDCNRUDYLNL-VWLOTQADSA-N 429.524 3.949 0 50 IHAA COc1ccccc1CN1CCN([C@@H]2CCC(=O)N(Cc3ccc(F)cc3F)CC2)CC1 23338635 OHPUWWUGECQOEN-JOCHJYFZSA-N 443.538 3.672 0 50 IHAA O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101716359 SZQNGLVSIAVHAP-CWMMHYCISA-N 440.499 3.783 0 50 IHAA O=C(CCc1ccccc1)NCCn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1 169754445 FOKIWYQZLZDGTA-UHFFFAOYSA-N 430.464 3.683 0 50 IHAA c1ccc(-c2noc(-c3ccn4c(CN5CCN(c6ccccc6)CC5)nnc4c3)n2)cc1 169777114 MHHNWYJOYQITQZ-UHFFFAOYSA-N 437.507 3.769 0 50 IHAA CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)[C@@H](O)c1ccccc1 252536361 IGQUPIFQSDQYJO-CZAAIQMYSA-N 445.357 3.676 0 50 IHAA CC(C)(C)[C@H]1N=C(O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O 328593113 BJVCPPJUVVUHBJ-DYVFJYSZSA-N 430.555 3.658 0 50 IHAA O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1cccc(C(=O)NC[C@H]2[C@H]3c4ccccc4C[C@H]32)n1 488704595 RNQLRSCPVMYOAQ-DKKJSPGLSA-N 449.554 3.713 0 50 IHAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cc(Cl)ccc1Cl 916750413 QRAZJVOEXQHVDA-ZDUSSCGKSA-N 439.361 3.738 0 50 IHAA Cc1cc(C)cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)c1 3017162 DQKRYOYMIDEDFL-UHFFFAOYSA-N 438.553 3.706 0 50 IHAA aggregator CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccs1 8425011 MJUWUIAGAQUSGK-FYXHJSOBSA-N 444.965 3.513 0 50 IHAA CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)C1 9140735 GTYYCVUKBXVNFJ-SFHVURJKSA-N 435.476 3.641 0 50 IHAA CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)NCc2cc(C(F)(F)F)ccc2F)c1=O 11782881 ASUPPCVJAPFJAN-GFCCVEGCSA-N 441.425 3.657 0 50 IHAA O=C(C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1)c1ccco1 11933330 NRRGBZRTCSTFSZ-FQEVSTJZSA-N 428.504 3.521 0 50 IHAA CN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1cn(Cc2ccccc2Cl)nn1 11934716 MBOPFHPMFNFANK-UHFFFAOYSA-N 437.975 3.964 0 50 IHAA COCC1CCN(Cc2ccc(OC[C@H](O)CN3CCCCCCC3)c(OC)c2)CC1 12387137 USVOPFRUDFYODP-HSZRJFAPSA-N 434.621 3.559 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(OC)c(OC)cc1Cl 15015639 LPACSARIQFCCLV-LJQANCHMSA-N 432.929 3.850 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN([C@@H](C)Cc3ccc(O)cc3)CC2)c(Cl)c1 15076133 NPVNGULFUJIERO-KRWDZBQOSA-N 446.975 3.896 0 50 IHAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cnc(N(C)C)s2)CC1 23339170 OEHRJJPCSTWGRW-UHFFFAOYSA-N 440.573 3.504 0 50 IHAA COCCc1ncc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 55342958 XVYKCJHPNKVASA-QFIPXVFZSA-N 447.539 3.846 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(C)cc2)cc1 101435430 VKKCAAJURTUPKM-SPEDKVCISA-N 428.554 3.504 0 50 IHAA CCNC(=O)c1cc(NS(=O)(=O)Cc2cccc(Br)c2)nc2ccccc12 225399718 JJTVFWVYPPMBBW-UHFFFAOYSA-N 448.342 3.689 0 50 IHAA CSc1ccc(-c2ccc(C(=O)O)c(N3CCC(N4CCC[C@H](CO)C4)CC3)n2)cc1 299794794 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MIEOURKUEXNGPC-UHFFFAOYSA-N 427.339 3.716 0 50 IHAA COc1ccc(CCNC(=O)COc2cc(C(=O)c3ccccc3)ccc2OC)cc1OC 1165431 BSESNTIIQUHADI-UHFFFAOYSA-N 449.503 3.681 0 50 IHAA Cc1nc2ccccn2c1CN(C)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1 11933250 DREVBEBISZCRLM-UHFFFAOYSA-N 428.418 3.574 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CCn2ccnc2C)C1 12445777 PWUAFKUVKLHFPN-KRWDZBQOSA-N 432.952 3.901 0 50 IHAA COc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2cccc(-n3cccn3)c2)C1 12757292 TTWBRIJJYOULPG-NRFANRHFSA-N 432.568 3.908 0 50 IHAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C(=O)c2ccc(CN(C)C)o2)C1 15065719 IEDKTYWFEHAQCS-DEOSSOPVSA-N 428.529 3.596 0 50 IHAA CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)c3ccc4nccnc4c3)C2)cs1 15069840 GIXGXIGGGHKMJW-UTKZUKDTSA-N 448.548 3.661 0 50 IHAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3cnc(N4CCOCC4)s3)C2)c1 19299841 DXIDIPQPDSAOAE-IBGZPJMESA-N 429.586 3.862 0 50 IHAA COc1ccc(-c2cc(N3CCCN(C(=O)C4(c5ccc(OC)cc5)CC4)CC3)[nH]n2)cc1 169753176 YBFBPSVPQQDQIL-UHFFFAOYSA-N 446.551 3.864 0 50 IHAA CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2cc(Br)cnc2N(C)C)c1 170626407 FWJXEJLTXCAKET-UHFFFAOYSA-N 425.714 3.518 0 50 IHAA Cc1cccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C 239433693 YHXASPCDONLQAN-TZIRWMJISA-N 440.543 3.906 0 50 IHAA COC(=O)[C@@]12[C@H]3[C@@H]4CCC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@H](CC[C@@H]6[C@]1(O)[C@]54COc1ccccc1)[C@H]32 247852328 SADGSCBNNOBNKL-CJYAABSTSA-N 432.560 3.780 0 50 IHAA O=C(NCCn1ccnc1)[C@@H]1CC12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 299763832 FDVBBXOGTITYGQ-DEOSSOPVSA-N 442.563 3.538 0 50 IHAA O=C(CCCn1cncn1)N1CCN(c2cccc(OCc3ccccc3Cl)c2)CC1 328591526 UZENWRIUUIRTEJ-UHFFFAOYSA-N 439.947 3.640 0 50 IHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](CC(N)=O)C3)c12 472195968 WEZDLCWMGMEVOS-CYBMUJFWSA-N 446.429 3.945 0 50 IHAA Cc1noc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1-c1ccccc1 1506424311 IWXSLYPBZNSNEV-GOSISDBHSA-N 429.473 3.581 0 50 IHAA COc1ccc(C(=O)NC2CC3(CCN(C(=O)c4cn5c(C)cccc5n4)CC3)C2)c(C)c1 1875327426 WFLTVNDLTGPTDX-UHFFFAOYSA-N 446.551 3.775 0 50 IHAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 4196648 HDMKUPXHGNTSEK-UHFFFAOYSA-N 429.542 3.852 0 50 IHAA Cc1cnc(-c2cccnc2)nc1[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1 11786991 HTHPQOCWGSKAEB-SFHVURJKSA-N 426.476 3.973 0 50 IHAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCc3ccccc3C2)c1=O 14982220 CDVZJPKLHIWGBJ-UHFFFAOYSA-N 433.552 3.692 0 50 IHAA Cc1cccnc1CCNCc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1 20255795 GQULDTNWCJQIHK-RUZDIDTESA-N 431.580 3.520 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)Cc4ccc(Cl)cc4)ccn3n2)cc1C 169775943 NOPMGMAHFUGUMO-UHFFFAOYSA-N 434.927 3.792 0 50 IHAA O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)C1CCC(Cn2cnnn2)CC1 170622293 HQOALPUZJSMWJZ-UHFFFAOYSA-N 426.424 3.627 0 50 IHAA CCOc1ccccc1C(=O)NCC(=O)N1CCCC[C@@H]1c1ncc(-c2ccccc2)[nH]1 473224234 DWGHGXPBLNLJBC-OAQYLSRUSA-N 432.524 3.959 0 50 IHAA COc1ccccc1C(=O)N1CCC[C@@H]1COc1ccc2c(c1)CCOC21CCNCC1 1857677775 CSJLMFADTHJCRT-HXUWFJFHSA-N 436.552 3.530 0 50 IHAA COc1cc(CN)ccc1Oc1ccc(C(=O)NCc2sc(C)nc2C)cc1OC 1857688207 XIVJAARNMAJKLS-UHFFFAOYSA-N 427.526 3.958 0 50 IHAA Cc1ccc(N2CCc3c(cccc3NC(=O)c3ccc(-c4ccccn4)nc3O)C2)nn1 1875254877 HMVKOQOIWPCAPO-UHFFFAOYSA-N 438.491 3.763 0 50 IHAA Cc1csc(C[C@@H]2CCCN(C(=O)C(=O)N3CCC[C@@H]3c3cc(F)ccc3F)C2)n1 2325818516 GSODUYYYJIWKIQ-HNAYVOBHSA-N 433.524 3.875 0 50 IHAA Cn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2Cc2ccccc2Cl)n(C)c1=O 629285 LFHCHLJHMPRBKS-UHFFFAOYSA-N 444.919 3.567 0 50 IHAA COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 806981 DVMZYDOSKQZIPR-UHFFFAOYSA-N 435.480 3.512 0 50 IHAA CCN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 1064959 FTFWNKJTLFWIOA-UHFFFAOYSA-N 431.739 3.752 0 50 IHAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1 9305594 UDYKJKNWXWGNRK-UHFFFAOYSA-N 445.548 3.938 0 50 IHAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3cnn(-c4ccccc4F)c3)N3CCC[C@@]23C1=O 11662052 IQAUFFCNCXHHOZ-CHZKFRDHSA-N 446.526 3.958 0 50 IHAA COc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 12371190 VENKHIVCVFHPFO-UHFFFAOYSA-N 429.826 3.733 0 50 IHAA O=C(NC[C@H]1CCCN(CCc2ccccc2)C1)c1cn(Cc2cccc(Cl)c2)nn1 12706713 UBVNXTGHGMBZAN-OAQYLSRUSA-N 437.975 3.664 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](N(C)Cc1nc3ccccc3s1)CC2 14532736 GSQYJGJWXUSULY-MRXNPFEDSA-N 449.580 3.884 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCCc1cccc(Cl)c1)CC2 14746903 RSYALYNUHAWARY-SFHVURJKSA-N 426.948 3.628 0 50 IHAA Cn1c(CCNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SC[C@@H]1CCCO1 14882463 XWZXICURTVVLPG-KRWDZBQOSA-N 449.580 3.704 0 50 IHAA Cc1cccn2c(CN(C)C[C@H]3CCCCO3)c(C(=O)N(C)CCc3ccccc3)nc12 15072215 BTZWDUNIPABVAZ-JOCHJYFZSA-N 434.584 3.958 0 50 IHAA O=C(C1=CCCCC1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccs2)CC1 19744923 KFHQRMXTNWZVIE-OAQYLSRUSA-N 427.614 3.521 0 50 IHAA COc1ccc(CN2CCN(Cc3c[nH]nc3-c3ccccc3)C[C@H]2CCO)c(C)c1C 104488672 MBBYZTWOBHBYSX-XMMPIXPASA-N 434.584 3.771 0 50 IHAA O=c1ccc(-c2ccc3c(c2)OCCCO3)nn1C[C@H](O)c1ccc(C(F)(F)F)cc1 170599635 AMRBVQVCGUHJJS-SFHVURJKSA-N 432.398 3.824 0 50 IHAA COC(=O)c1c(Br)cc(Br)c(NC(=O)COCC2CC2)c1C 225696842 ISZZMQRAXJYTQU-UHFFFAOYSA-N 435.112 3.672 0 50 IHAA CC(C)(C)C(=O)N1CCC[C@H](C(=O)N2C[C@@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)C1 252477712 UKKOGDRAYJJVDK-SZMVWBNQSA-N 426.479 3.624 0 50 IHAA Cn1cc(S(=O)(=O)Nc2ccnc3c(Cl)cc(Br)cc23)nc1Cl 253433444 XAAPRYAFCMDMDP-UHFFFAOYSA-N 436.118 3.838 0 50 IHAA Cc1c(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cnn1-c1ccc(Cl)cc1 460442957 IBEZUBTZAGPAMY-UHFFFAOYSA-N 444.944 3.871 0 50 IHAA CS(=O)(=O)c1ccc(C2(C(=O)NCc3ccc4nsnc4c3)CCCCC2)cc1 670444971 KZNAKGFJFHXSED-UHFFFAOYSA-N 429.567 3.613 0 50 IHAA COC(=O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)c2cnc3c(Cl)cccc3c2C)CC1 1875317068 MQVKNDPJNIRKMP-IEBWSBKVSA-N 430.932 3.875 0 50 IHAA CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1 1108741 HMAWYTAGZBJCCL-ZDUSSCGKSA-N 441.347 3.543 0 50 IHAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Br)cc2)c1 1144767 CCKYUFUTIXZTQB-GOSISDBHSA-N 446.301 3.733 0 50 IHAA O=C(O)CN1C(=O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 2379499 DPMUPDRNDYUXBP-UHFFFAOYSA-N 428.444 3.873 0 50 IHAA in-vitro COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(SC)c3)C2)cc1C 2881848 NERKJZSHQJZEOA-INIZCTEOSA-N 434.583 3.765 0 50 IHAA CC(C)Cc1cc(C(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)no1 13596009 DIYRDLPUSYTFCV-IBGZPJMESA-N 426.561 3.602 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc3nonc23)CC1)c1ccccc1 15073464 UZAWSSGBJXUBMP-QHCPKHFHSA-N 446.511 3.583 0 50 IHAA C[C@H]1CN(C(=O)c2nc3sccn3c2CN2CCc3c(Cl)cccc3C2)C[C@@H](C)O1 20909305 HMBMNMHYNXBZCP-GASCZTMLSA-N 444.988 3.857 0 50 IHAA O=C(NC1CCCC1)c1ccc(OC2CCN([C@H]3CN4CCC3CC4)CC2)c(Cl)c1 23374646 KAEYKELXYNKSPK-QFIPXVFZSA-N 432.008 3.950 0 50 IHAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(C)cc4)c3)C(=O)[C@@H]12 100887280 SPTFARCWAQRHJU-WJFJTQNHSA-N 429.472 3.736 0 50 IHAA O=C1[C@H]2[C@H](C(=O)N1c1nn(Cc3c(Cl)cccc3Cl)cc1Cl)[C@H]1CC[C@H]2O1 239025583 BUZQCKCFWQUQOB-KBUPBQIOSA-N 426.687 3.558 0 50 IHAA C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 252458423 GRIWLCJIIVCHKX-XLIONFOSSA-N 435.524 3.749 0 50 IHAA Cc1cc(O)cc(=O)n1CCCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252496577 PLYYJXHJEUESFG-QFIPXVFZSA-N 430.508 3.619 0 50 IHAA Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4cc(F)c(O)c(F)c4)CC3)n2)cc1 436634715 IQIZWTQATHCBIM-CQSZACIVSA-N 428.439 3.548 0 50 IHAA N[C@@H]1CCO[C@H]([C@H]2CCCN(C(=O)c3nn(-c4cccc(Cl)c4F)c4c3CCC4)C2)C1 1775988788 ISBOCBLBHGOZHY-MDOVXXIYSA-N 446.954 3.512 0 50 IHAA O=C(COc1ccc(Cl)cc1)NC1CCC(NC[C@@]2(O)CCc3cc(F)ccc32)CC1 1875324806 BPRMHKZMQCZTLA-IMQCZEGASA-N 446.950 3.709 0 50 IHAA C[C@@H](CC(=O)Nc1ccccc1)NC(=O)N1CCn2c(nnc2-c2ccc(Cl)cc2)C1 1875351896 MWMPWGKMTFMELV-HNNXBMFYSA-N 438.919 3.541 0 50 IHAA CS(C)(=O)=Nc1nc(C(=O)NC2(c3ccc(OC(F)F)cc3)CCOCC2)cs1 2325829454 KLZYGMZDULYRBB-UHFFFAOYSA-N 445.513 3.539 0 50 IHAA Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1Cl 1161202 LPTSMQROCMUOHO-UHFFFAOYSA-N 431.739 3.670 0 50 IHAA Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc(=O)c2c1 2430327 MSWVLJZVHOGYTI-UHFFFAOYSA-N 440.521 3.837 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1 4977856 RUGQHVBSJUAZKF-GAWOJFTKSA-N 430.614 3.871 0 50 IHAA COc1ccc(CC(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 11662368 GQGSCKSWTYWROS-SFHVURJKSA-N 430.495 3.851 0 50 IHAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3c(C)nn(C)c3Cl)CC2)c1 12076516 KXNDDIZBNCIFNX-UHFFFAOYSA-N 446.979 3.670 0 50 IHAA CCOC(=O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)cc(C(=O)OCC)c1 14253467 MDJGETFDNACEPL-UHFFFAOYSA-N 427.478 3.994 0 50 IHAA Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2cccc3ncccc23)CC(=O)N(C2CC2)C1=O 14882569 KOSYMCWPFZRBTN-HHHXNRCGSA-N 441.531 3.751 0 50 IHAA COCCN(Cc1cccn1-c1ncccn1)CC1CCN(Cc2ccccc2F)CC1 14963597 HNVWCHNNXGQRHZ-UHFFFAOYSA-N 437.563 3.767 0 50 IHAA COc1cccc(OC)c1C(=O)NCCc1nnc(SCc2cccc(Cl)c2)n1C 14992025 CKBTYVSKZLAWOD-UHFFFAOYSA-N 446.960 3.751 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(OC)c(OC)c1 17095913 OCZCJYLTQJFDSA-UHFFFAOYSA-N 428.514 3.722 0 50 IHAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(=O)[nH]c4)C3)cc2)c1 19741052 BBAJTTIPGWOYFE-HXUWFJFHSA-N 431.492 3.541 0 50 IHAA O=C(O)[C@@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 72139177 FEHOYYCHUGPMJK-XMMPIXPASA-N 443.547 3.799 0 50 IHAA COc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2ccc(Br)cc2)cc1C1CC1 478586490 XBDFDMWVTGKDFX-IBGZPJMESA-N 429.314 3.648 0 50 IHAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)N[C@@H](C)Cc3ccncc3)cc2)C1 492908724 AQJNGRYBQMFZKM-KSZLIROESA-N 430.574 3.501 0 50 IHAA COc1ccc([C@@H](CC(=O)N[C@@H]2CN3CCC2CC3)c2ccc3cccnc3c2O)cc1 1848442988 RCNLCTIRAOUICE-DHIUTWEWSA-N 431.536 3.681 0 50 IHAA COc1ccc(-c2cn(C3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nn2)cc1F 1857531490 DSBYMRIKXDGNKG-UHFFFAOYSA-N 444.894 3.989 0 50 IHAA C[C@H](NC(=O)c1cnn(C)c1Cc1ccccc1)c1csc(NC(=O)C(C)(C)C)n1 2325825534 UDWMDEGLRFPNHQ-AWEZNQCLSA-N 425.558 3.943 0 50 IHAA COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 857964 KPEFNALRHDDADY-UHFFFAOYSA-N 446.569 3.656 0 50 IHAA CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccc(Cl)c2)n1C 1111642 XHZBMLBQWCQDKX-UHFFFAOYSA-N 443.960 3.692 0 50 IHAA 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CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)C2=C(C)OCCO2)CC1 15064056 IPRJFXXYLHCLMJ-UHFFFAOYSA-N 441.446 3.698 0 50 IHAA O=C(Nc1nnc(CCc2ccccc2)s1)C1CCN(C(=O)c2cccs2)CC1 16648318 FNQYJSHSXGRZSJ-UHFFFAOYSA-N 426.567 3.876 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1C1Cc2ccccc2C1 39544017 XLOPMWOJVRAOFI-HOFKKMOUSA-N 441.575 3.925 0 50 IHAA CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1 101865303 LKKKXZITSOMFOR-SFYKDHMMSA-N 442.581 3.894 0 50 IHAA CS(=O)(=O)c1ccc(-c2nnc(N3C[C@H]4CCC[C@@H]4C3)n2CCc2ccccc2)cc1 239527564 ATBXRIXRJDKPBO-NHCUHLMSSA-N 436.581 3.828 0 50 IHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@H]2CCCN21 248342655 YPHXLCSUUWHSJE-GFTAFNIFSA-N 449.938 3.696 0 50 IHAA COc1ccc(CO[C@@H]2[C@H](OC)O[C@H](COCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]32)cc1 257355521 BAIZHVCQJXUTMV-QWQGWLCTSA-N 444.524 3.689 0 50 IHAA CC[C@H](C)N1CC(=O)N([C@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)C1=O 328595592 YTNSGKQSTCEADN-HOCLYGCPSA-N 436.350 3.624 0 50 IHAA COc1ccc2cc(C(=O)NCCc3c[nH]c4ccc(F)cc34)sc(=O)c2c1OC 824519465 JXWKGGASWQSNNY-UHFFFAOYSA-N 426.469 3.872 0 50 IHAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cn(CC(=O)O)c4ncccc34)nc2-c2ccccc2)o1 1776111456 YMTZWPFEVKWVIE-UHFFFAOYSA-N 442.431 3.812 0 50 IHAA O=C1OCCN1Cc1cccc(NC(=O)N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)c1 1875264762 FMVZUSZWCFHPCW-FQEVSTJZSA-N 434.496 3.596 0 50 IHAA CC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)c1 797257 MGYJWWMJBPSBDO-UHFFFAOYSA-N 438.461 3.641 0 50 IHAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Br)cc2)ccc1O 984875 FCUKADKOILOYTH-SFHVURJKSA-N 446.301 3.820 0 50 IHAA CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 1128587 LMHXEPDFQWBALU-UHFFFAOYSA-N 447.923 3.751 0 50 IHAA CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1(Sc1ccccc1)Sc1ccccc1 6461762 ANJDKLFQCVWTQW-INIZCTEOSA-N 432.592 3.673 0 50 IHAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCN(Cc4ccsc4)CC3)c2C1=O 11787256 OBMODHQDFCETMB-HNNXBMFYSA-N 438.578 3.884 0 50 IHAA Cc1cc(C)n(-c2ccc(C(=O)NC[C@@H]3Cc4cc(-c5cnccn5)ccc4O3)cc2)n1 11978342 QOMNQYBBKFNVGI-QFIPXVFZSA-N 425.492 3.680 0 50 IHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cccnc2C)O3)n1 12131845 GGEKPFIFMCDGKC-OAHLLOKOSA-N 426.929 3.956 0 50 IHAA C/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)CC1 12211325 NYYQLOLVVOHSGQ-YMQJMOIJSA-N 445.563 3.687 0 50 IHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N(C)[C@H](C)c2cccs2)c1=O 12217466 DGHNSFCTQATFPC-QGZVFWFLSA-N 437.565 3.735 0 50 IHAA O=C(c1cn(CCc2ccccc2)nn1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 12585649 RROZYDNSGPPKKR-UHFFFAOYSA-N 444.457 3.663 0 50 IHAA Cc1cccc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)n1 12709126 XNXHVNWZOHCFHM-UHFFFAOYSA-N 434.628 3.663 0 50 IHAA Cc1nc(CC(=O)N2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)cs1 12760062 WWYZAROWDNATEP-INIZCTEOSA-N 431.989 3.734 0 50 IHAA CN1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc3c2Cl)CC1 13634461 HYKHOZGAMSNBGG-UHFFFAOYSA-N 441.816 3.595 0 50 IHAA COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)COc3ccccc3)C2)cc(OC)c1 15074588 NQAIBWMBECNDAC-GOSISDBHSA-N 426.513 3.740 0 50 IHAA CCc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)NCCOC)CC2)cc1 15078503 YZQKWLMXRCYHBX-UHFFFAOYSA-N 426.557 3.677 0 50 IHAA Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(C(C)C)cc4)CC3)cc(=O)oc2c1 20407840 LRGHLAFNUSZIDV-UHFFFAOYSA-N 433.552 3.981 0 50 IHAA C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)N1CCOCC1 100150383 KGGKQXXXUWSSQX-XCRWMPKNSA-N 441.483 3.590 0 50 IHAA Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@@H]3CCCN(c4ccnn4C)C3)cc12 225566040 SITXQDSBJGTGQU-MRXNPFEDSA-N 438.532 3.667 0 50 IHAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)c1 239046646 FVJQOGODHOAVTE-PNPOHOSWSA-N 440.543 3.906 0 50 IHAA COc1cccc2c(O)c(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cnc12 253408123 KLBWCGJSKVOXMZ-HVDAFXPBSA-N 433.552 3.984 0 50 IHAA biogenic CC[C@@H](C)[C@@H](NC(=O)CCCn1c(O)nc2ccccc2c1=O)c1nc2ccccc2[nH]1 886024144 FUDWHBRHYYDKGZ-QVKFZJNVSA-N 433.512 3.662 0 50 IHAA COC(=O)c1cccc(-c2cn(Cc3nc4ccccc4n3-c3ccc(OC)cc3)nn2)n1 1875342233 FWHDVNBCDBEYRT-UHFFFAOYSA-N 440.463 3.523 0 50 IHAA CC[C@@H](C(=O)N1CCC([S@@](C)(=O)=NC(=O)c2sc(C)cc2C)CC1)N(CC)CC 2332238684 HQKBLUNAAIKSIO-RBSBEOHCSA-N 441.663 3.714 0 50 IHAA CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 805010 BJQBCXLDJRGSCR-UHFFFAOYSA-N 435.549 3.688 0 50 IHAA Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 877063 MFUFDYGCUVMTIQ-UHFFFAOYSA-N 438.505 3.866 0 50 IHAA COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)O)c3)ccc2C)cc1 1196415 XKHGOXOIJGOISL-UHFFFAOYSA-N 440.477 3.755 0 50 IHAA CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1206741 KEIAIEZBKPGMFR-UHFFFAOYSA-N 436.961 3.993 0 50 IHAA CCCCN(CC)C(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1ccc(CC)cc1 4686238 ATTVRSVWFZDZFR-UHFFFAOYSA-N 426.590 3.840 0 50 IHAA CCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O 8593373 WPJHIQMVXCARBG-UHFFFAOYSA-N 427.932 3.561 0 50 IHAA CCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 9906351 ZGAODWRKMBFKIG-UHFFFAOYSA-N 448.976 3.899 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(S(=O)(=O)c2cccc3cccnc23)C1 11873731 DVNWCFRUULEIEY-XMMPIXPASA-N 438.549 3.812 0 50 IHAA COc1ccc(CN2C(=O)c3cccc(N4CCN(C[C@H]5CC=CCC5)CC4)c3C2=O)cc1 12167051 QTZGEAZGKXHCIG-FQEVSTJZSA-N 445.563 3.970 0 50 IHAA CSc1ncc(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)cn1 12319629 HHXCUYSRAVHWEB-UHFFFAOYSA-N 439.629 3.540 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2cn(CC(N)=O)c3ccccc23)C1 12387780 OFMHFGVHAHXCSQ-SANMLTNESA-N 433.552 3.515 0 50 IHAA O=C(c1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 16488092 HETZSKCMNADMNT-UHFFFAOYSA-N 448.588 3.760 0 50 IHAA COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccc(Br)c2)CC1 19781606 SQJSCOPQJGUYDO-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](N1CCOCC1)CC3 19852937 ATHHWKXSTOKQHE-INIZCTEOSA-N 449.498 3.715 0 50 IHAA Cc1cc(Cl)ccc1N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1 20102492 AOWSLYFSJRYQDP-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA COC(=O)CN[C@H](c1ccccc1Cl)c1cc(Br)ccc1NC(C)=O 36006868 ISLTWVRVYWADPP-GOSISDBHSA-N 425.710 3.913 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ncn2)n1 65364031 TUAKPQMYJRJROV-UHFFFAOYSA-N 445.449 3.652 0 50 IHAA CCOc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(C)cc1 101671050 XLOIMEALIHJEKD-IRFCIJBXSA-N 442.581 3.894 0 50 IHAA COc1cc(C)c(S(=O)(=O)Nc2cc([C@@H](O)c3ccccn3)ccc2C)cc1OC 253425108 PERIQWOGXCXZIH-JOCHJYFZSA-N 428.510 3.598 0 50 IHAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C(=O)[C@H](O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 257347295 DGRJLOFFNWNGJO-IZSYTHCKSA-N 446.628 3.944 0 50 IHAA Cc1ccc2c(n1)OCCN2C(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1C1CC1 475820452 VHIVWHQAVMYDBJ-UHFFFAOYSA-N 429.402 3.906 0 50 IHAA O=C(C1=NN(Cc2ccccc2)C(=O)CC1)N(Cc1ccccc1)C[C@@H](O)c1ccco1 752775220 MMWGMRDVRHUXFN-JOCHJYFZSA-N 431.492 3.520 0 50 IHAA NC(=O)c1cccc(CCNc2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)c1 1875362775 SDFWKVKQPGAEOR-UHFFFAOYSA-N 443.956 3.572 0 50 IHAA COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 655026 DKCWOCNIEVNGGM-UHFFFAOYSA-N 448.928 3.762 0 50 IHAA CC(C)C[C@H](C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3)N1C(=O)c2ccccc2C1=O 943439 JMDJNNYNLMQMOD-OAQYLSRUSA-N 445.471 3.898 0 50 IHAA CCOc1ccc(N([C@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1 980260 ABVOLHKSWGFKOG-CYBMUJFWSA-N 441.347 3.641 0 50 IHAA CCOc1ccc(NC(=O)CSc2nc(O)c(CC)c(=O)n2-c2ccccc2)cc1 1177956 ZQPLZVUKNYNDES-UHFFFAOYSA-N 425.510 3.630 0 50 IHAA Nc1c(C(=O)NCCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 9461144 HYSUGLKSRZLJMF-UHFFFAOYSA-N 436.581 3.566 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(OC)c(O)c3)C2)c(OC)c1 11874882 UYVVXTWOPSKSDH-SFHVURJKSA-N 442.556 3.727 0 50 IHAA C[C@H](COc1ccccc1)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 12089895 MEOXHABTLFAPBN-GOSISDBHSA-N 448.523 3.969 0 50 IHAA O=C(COc1ccccc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12441183 DIAMRVBMXCTPDL-MHZLTWQESA-N 448.607 3.952 0 50 IHAA O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 13053895 ZBKYIXFDCBWKIA-UHFFFAOYSA-N 439.512 3.589 0 50 IHAA COc1ccc(-c2nn(CN3CCC4(CC3)OCCO4)c(=S)n2-c2ccccc2)cc1 15188746 XIEMRCOKZJQMDB-UHFFFAOYSA-N 438.553 3.875 0 50 IHAA O=C(CN1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O)Nc1ccc(Br)cc1 18067766 AVXDYVWYRCSCFP-KFKAGJAMSA-N 441.325 3.957 0 50 IHAA CCc1cc(Cc2cc(C)c(N3C(=O)C=CC3=O)c(CC)c2)cc(C)c1N1C(=O)C=CC1=O 43794147 YNSSPVZNXLACMW-UHFFFAOYSA-N 442.515 3.878 0 50 IHAA in-vitro COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc4ccccc4n3C)C2)CC1 55245120 YYGAAHDCQQYORB-NRFANRHFSA-N 432.568 3.614 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc5ccccc5n4)ccn3n2)cc1C 169775952 UAMZSHDEGYOBNE-UHFFFAOYSA-N 437.503 3.758 0 50 IHAA COC(=O)c1ccc(/C=C/C(=O)N[C@@H](c2ccc(Br)cc2)[C@@H](C)CO)cc1 225644373 LMGOWWCBXSPAQF-DMBYXZPWSA-N 432.314 3.735 0 50 IHAA Cn1c(C2CC2)nc2cc(CNS(=O)(=O)c3cc(Br)ccc3F)ccc21 225830858 FOIUMFPSTFEASI-UHFFFAOYSA-N 438.322 3.831 0 50 IHAA O=C1CCc2cc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)c(F)cc2N1 426276168 HXJQKQRHJGDJEW-JOCHJYFZSA-N 445.450 3.905 0 50 IHAA Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1 2325748284 KZJUUKNAAFRPBT-UHFFFAOYSA-N 447.520 3.655 0 50 IHAA Cc1cc(F)cc(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@@]3(C)CCc4ccccc43)CC2)c1 2332238377 PYPCGKKAGLNGRA-DLLPINGYSA-N 442.556 3.879 0 50 IHAA COC(=O)Cc1c(C)c2c(OCC(=O)c3ccc(N4CCCC4)cc3)cc(C)cc2oc1=O 1050237 LSLCXZZXRLDHGB-UHFFFAOYSA-N 449.503 3.987 0 50 IHAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 1129441 WZTDMPNTWIOHJO-UHFFFAOYSA-N 437.569 3.884 0 50 IHAA CCCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1I 2070849 XNZSWJNNEQKBEI-HNNXBMFYSA-N 428.270 3.605 0 50 IHAA CCN1C(=O)C[C@@](CC(=O)N(C)CCc2ccccc2)(c2cccc(C(F)(F)F)c2)C1=O 11788855 NCBHALQVAPGNBC-QHCPKHFHSA-N 446.469 3.813 0 50 IHAA COc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccncc3)n2CC(C)C)c1 11791411 IQXTZJMQTSXAFO-UHFFFAOYSA-N 441.557 3.569 0 50 IHAA CC[C@@H](C)C(=O)C(=O)N1CCC([C@@H](Cc2cccc(OC)c2)N(C)C(=O)CC(C)C)CC1 12167482 KALJWKGLFLLJNZ-AUSIDOKSSA-N 444.616 3.965 0 50 IHAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)[C@@H]1C[C@@H]3C=C[C@H]1C3)C2 12242679 KDMVHDCJGKAWLQ-SELNLUPBSA-N 447.604 3.895 0 50 IHAA O=C(c1n[nH]c2c1CCC2)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12437664 FUNNFBTXRCWBNB-FQEVSTJZSA-N 440.563 3.571 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CSc2nc(C)cs2)CC1 14950822 KSBMGJRHAMSJSI-UHFFFAOYSA-N 448.610 3.967 0 50 IHAA COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 19633820 XOGIXLAIGDWITO-CVEARBPZSA-N 441.505 3.914 0 50 IHAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1 100955783 VPJBPOPAVJFEFV-UHFFFAOYSA-N 445.500 3.766 0 50 IHAA C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1c3ccccc3OC[C@H]1c1ccccc1)C2=O 230017939 NZYCISGFBVWNRH-HUJREVKFSA-N 433.508 3.654 0 50 IHAA C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4cc5c(cc4O)CCCC5)CC3)cc2NC1=O 436795613 ZNSQXNHPEOLSQE-OAHLLOKOSA-N 448.519 3.726 0 50 IHAA COc1ccc(C(=O)N2CC[C@@H](OCC(C)C)C2)cc1S(=O)(=O)Nc1ccc(C)cc1 468755164 ADDKSGPJGVLACQ-HXUWFJFHSA-N 446.569 3.692 0 50 IHAA Cc1ccccc1[C@H](CC(C)C)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1443967095 OUMQQBSKUFMXBQ-WTIAFYNJSA-N 426.532 3.542 0 50 IHAA Cc1noc(C)c1-c1nc2c(s1)CC[C@H](C(=O)N1CCC(C3CCNCC3)CC1)C2 1857666851 ZMPXDSOIDSDJBT-SFHVURJKSA-N 428.602 3.758 0 50 IHAA O=C(Nc1cccc2c1CN(C1CC1)C2)[C@H]1C[C@@H]1C(=O)Nc1cccc2c1CN(C1CC1)C2 2325743988 YSEPIYFWFCMYJT-SFTDATJTSA-N 442.563 3.856 0 50 IHAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1 1172097 QBFXTPUACYIKLS-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(SC)c2)C1 2873600 MCWCYDVUMKJDCA-INIZCTEOSA-N 434.583 3.765 0 50 IHAA CCN(CC)CCCNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2997081 JBASNHDIWKKDSS-UHFFFAOYSA-N 445.489 3.975 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cc(C(C)C)[nH]n2)CC1)c1ccccc1 11664218 WLKDMQMPUWEEQE-QHCPKHFHSA-N 436.560 3.893 0 50 IHAA COCC[C@H]1CCCCN1Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 12433930 OOLGTMHXDPUUCY-OAQYLSRUSA-N 433.618 3.752 0 50 IHAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NC[C@H]1C[C@H]3C=C[C@H]1C3)C(=O)OC2 225408600 WWRIQEBNPBEGOP-IAMAUEECSA-N 425.525 3.977 0 50 IHAA biogenic Cn1ccc2cccc(NC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)c21 253419633 AISZIFCNUNMGPR-UHFFFAOYSA-N 425.432 3.504 0 50 IHAA Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1c[nH]c2ncc(Br)cc12 471567157 OWTMNLLZRJROQE-UHFFFAOYSA-N 428.334 3.638 0 50 IHAA CCCc1ccc(S(=O)(=O)N[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cc1 1875301151 BNASRMBJBIRXOM-SFHVURJKSA-N 442.459 3.622 0 50 IHAA FC(F)(F)c1ccnc(C2CCN(Cc3c[nH]nc3-c3ccc4c(c3)OCO4)CC2)n1 2325749391 QXRZJEWWUMXVNX-UHFFFAOYSA-N 431.418 3.994 0 50 IHAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 636919 WOBGBOUAUABUFZ-UHFFFAOYSA-N 444.578 3.954 0 50 IHAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1 970024 HZTUXAWNRIIQFS-ZDUSSCGKSA-N 438.347 3.660 0 50 IHAA COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 2244161 BJSDNVVWJYDOLK-UHFFFAOYSA-N 426.900 3.702 0 50 IHAA in-vitro Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc(Br)ccc1O 9235338 WQDCOTYPZXONPT-UHFFFAOYSA-N 445.342 3.632 0 50 IHAA O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 11697693 DWWKLUUJENHEQO-UHFFFAOYSA-N 427.871 3.762 0 50 IHAA C[C@@H](NC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1)c1ccccc1 11813821 CYSUXYAHJQUWMN-OAHLLOKOSA-N 436.961 3.634 0 50 IHAA CCOc1ccc(CN2CCC([C@@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)cc1 14888356 JFLBPUBFPKGLLH-HSZRJFAPSA-N 427.570 3.870 0 50 IHAA O=C(NCCc1nc(-c2ccccc2)cs1)[C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 14967326 BJAOWRMNYDDATB-OAQYLSRUSA-N 435.505 3.585 0 50 IHAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCC(N2CCSCC2)CC1 15063924 JJXLYOWROIHSMX-UHFFFAOYSA-N 442.629 3.607 0 50 IHAA Fc1ccccc1N1CCN([C@@H]2CCCN(Cc3cccn3-c3nccs3)C2)CC1 20514956 IKYNYHFYNFKVDH-LJQANCHMSA-N 425.577 3.860 0 50 IHAA O=C(NCc1ccccc1)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCC2 225763573 YSXAHZNACLAKRF-STEAMIEHSA-N 436.533 3.628 0 50 IHAA CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)c1cc(-c2ccccc2C(F)(F)F)on1 463771882 WRFBLIDBQHWSHD-HNNXBMFYSA-N 427.448 3.742 0 50 IHAA COC(=O)N1CCC[C@@H]([C@@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)C1 787316791 DMODYFPPCPJZTF-NVXWUHKLSA-N 430.480 3.679 0 50 IHAA Cc1nc(CNC(=O)[C@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)c2n1CCCC2 1875254851 NXEZVOAXAIXARV-XMMPIXPASA-N 444.535 3.912 0 50 IHAA Cc1cc(=NC(=O)[C@@H](OC(=O)c2cccc(Oc3cnccn3)c2)c2ccccc2)[nH]o1 1875259550 PEYVRXDIXLYJGO-NRFANRHFSA-N 430.420 3.524 0 50 IHAA CC(C)n1cnnc1[C@H]1CCCN(C/C=C/CN2CCC[C@H](c3nncn3C(C)C)C2)C1 2325721758 PRKFEHGUWMHZCM-ONWRLUPVSA-N 440.640 3.647 0 50 IHAA C[C@H](c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325820357 QKUCOPNPVLFFBV-MZMPZRCHSA-N 427.975 3.670 0 50 IHAA O=C(C[C@@H]1CCCC1(F)F)N=[S@]1(=O)CCCN(C(=O)[C@H]2Cc3ccc(F)cc32)CC1 2332238884 PAUKKYKVCFRKOC-JUMZHAFNSA-N 442.503 3.518 0 50 IHAA O=C(CCOc1ccccc1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2Cc1ccccc1 2356144204 MVXZZLPDZZDNEX-NJRQHTIISA-N 432.564 3.926 0 50 IHAA O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc2c(c1)OCO2 810085 PZSSWISYZCQSAG-UHFFFAOYSA-N 430.526 3.598 0 50 IHAA COC(=O)c1c(NC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCC2 943812 JYZUFAKHPUVLMC-MRXNPFEDSA-N 440.521 3.673 0 50 IHAA Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1C 1131806 OJYWYHPGRKRVPY-UHFFFAOYSA-N 447.923 3.577 0 50 IHAA O=C(COc1ccc(I)cc1)Nc1ccn(Cc2ccccc2)n1 1429813 WXJRBMMTLPTIJD-UHFFFAOYSA-N 433.249 3.554 0 50 IHAA O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 2043204 ZKZXNDJNWUTGDK-NSCUHMNNSA-N 446.370 3.579 0 50 IHAA in-vivo CCCCOc1ccccc1C1C(C(=O)OC)=CN(C[C@H]2CCCO2)C=C1C(=O)OC 4576865 QCRNWJRJTHKDQZ-QGZVFWFLSA-N 429.513 3.558 0 50 IHAA Cn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 9262772 RLPPPKDLIRTIBU-UHFFFAOYSA-N 447.923 3.910 0 50 IHAA O=C1N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 9833235 UIUBIZQIHWQRLB-YWPYICTPSA-N 438.349 3.871 0 50 IHAA Cc1ccc(-c2c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(Cl)cc2)cc1 12461923 HRJJEUOUXADIIA-UHFFFAOYSA-N 433.899 3.613 0 50 IHAA CN(c1cccc(NC(=O)CSCc2ccccc2Br)c1)S(C)(=O)=O 16188753 YIQWCVPWSDFDEP-UHFFFAOYSA-N 443.388 3.717 0 50 IHAA COc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 23340338 CYZYKKXNTYZMBQ-GOSISDBHSA-N 437.515 3.727 0 50 IHAA CSc1cccc(NC(=O)N2CCN(c3ccc(Nc4ccc(C)cn4)nn3)CC2)c1 72434292 NUUCULWSNWAZKQ-UHFFFAOYSA-N 435.557 4.000 0 50 IHAA COC(=O)[C@@H](N)Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 139726198 PQYGBOTVMKEBBB-NRFANRHFSA-N 434.577 3.926 0 50 IHAA C[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)C(=O)c1ccccc1 239231219 VDRFPLUIQRTPGT-WDEVMQQSSA-N 441.483 3.672 0 50 IHAA CCN1CCN2c3cccc(Cl)c3C[C@@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@H]2C1 245325970 IIWDOUYSHMKYQW-AUSIDOKSSA-N 438.915 3.516 0 50 IHAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1)N1CCc2ccnc(O)c2C1 427178748 QKEFJGMUKZVUEK-NDXORKPFSA-N 439.943 3.799 0 50 IHAA Cn1cc(C(=O)NC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2c1=O 486900410 ZPZXGBQAQAAMLS-UHFFFAOYSA-N 430.426 3.993 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2nncs2)cc1)c1csc(C(F)(F)F)c1 1446281691 JBPHZEDJSBMSBP-UHFFFAOYSA-N 434.446 3.672 0 50 IHAA CCCCN1C(=O)C[C@@H](C(=O)Nc2cc(-c3n[nH]c(C)n3)ccn2)[C@H]1c1ccc(OC)cc1 1450925023 DKXBVYSBYLGNBI-DENIHFKCSA-N 448.527 3.512 0 50 IHAA Cc1nnc(CN2C[C@@H]3CN(Cc4ccns4)C[C@@]3(CCc3ccccc3)C2)s1 1772804908 GVIPJLVNSXKEDD-UGKGYDQZSA-N 425.627 3.870 0 50 IHAA O=S(=O)(NC1CC(Nc2nc(C(F)(F)F)nc3ccccc23)C1)c1ccc(F)cc1 1775988529 RQOMOWXDMMIHGE-UHFFFAOYSA-N 440.422 3.709 0 50 IHAA COc1cc(CN2C[C@@H](C(=O)O)C3(CCOCC3)C2)ccc1OCc1cccc(F)c1 1857687659 YJLWEQAKBSFIGD-FQEVSTJZSA-N 429.488 3.727 0 50 IHAA COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CC(C)C)cc1 1070795 QITYXUJWOGEUQT-HXUWFJFHSA-N 437.496 3.604 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccccc2)cc1C 2872111 GJOZSDGRHVCQLQ-UHFFFAOYSA-N 430.570 3.597 0 50 IHAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccc(-n2cccn2)cc1)C3 14956015 ZUTZQWBZTQDWHS-SFHVURJKSA-N 433.581 3.947 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(OC)c(OC)cc1Cl 15015640 LPACSARIQFCCLV-IBGZPJMESA-N 432.929 3.850 0 50 IHAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)c2cc(C)cs2)C1 15065213 RGLWBCBTPOSJTK-OAQYLSRUSA-N 437.583 3.642 0 50 IHAA COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCCCCC2)cc1 16115440 LVNNXJJKWZBAFS-LTGZKZEYSA-N 438.524 3.886 0 50 IHAA biogenic COc1cc2c(cc1OC)CN([C@H]1CCCN(Cc3cccn3-c3cccnc3)C1)CC2 20109577 AEUGCPRQRCWWGK-QHCPKHFHSA-N 432.568 3.912 0 50 IHAA COC(=O)CCCNc1nc(CN2CCN(c3ccc(C)cc3C)CC2)nc2ccccc12 20774706 HATMQXCLCDGZON-UHFFFAOYSA-N 447.583 3.934 0 50 IHAA Cc1ccsc1C(=O)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1 20784369 VBCIGTGJUXESRN-UHFFFAOYSA-N 439.625 3.732 0 50 IHAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccccn2)CCO3)C1 55243213 OAAQHURRHORRGF-QFIPXVFZSA-N 436.600 3.557 0 50 IHAA COc1cccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccccc3Cl)C4)no2)c1OC 169769157 CKYDCBYGXZNVSR-QGZVFWFLSA-N 439.859 3.937 0 50 IHAA O=C1NCCN(C(=O)c2csc(-c3ccsc3)n2)[C@@H]1c1ccc(Br)cc1 225445759 CXPPRZJNMGVVBN-OAHLLOKOSA-N 448.367 3.947 0 50 IHAA CCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239203402 SIFNWVZFBSLBLO-BTVAPOHRSA-N 441.527 3.819 0 50 IHAA C[C@H](N[C@H]1[C@H](C)N(C(=O)OC(C)(C)C)CC[C@H]1C)C(=O)N[C@H]1CCOc2ccccc21 253417264 BDHHDZHTZOLZIQ-ZFHIRANCSA-N 431.577 3.639 0 50 IHAA Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc4c(c3)nc(N3CCOCC3)n4C)C2)cc1 1506419075 WWHKMQLVSYPBGL-HXUWFJFHSA-N 448.567 3.650 0 50 IHAA COC(=O)c1coc(CN2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)n1 1857707058 XWJOFKDMKAZFNL-NRFANRHFSA-N 441.572 3.923 0 50 IHAA O=C(Nc1cccc(Cn2cccnc2=O)c1)N[C@H]1c2ccccc2CC[C@H]1n1ccnc1 1875253148 PJCFAGLIAIZFFE-PKTZIBPZSA-N 440.507 3.538 0 50 IHAA CCOc1ccc(-n2c(SC[C@](C)(O)COC)nc3sc4c(c3c2=O)CCC4)cc1 1875315271 NIOAXYJEIYZSQC-JOCHJYFZSA-N 446.594 3.824 0 50 IHAA O=C(Cc1ccc(-n2cnnn2)cc1)OCc1coc(-c2ccc(C(F)(F)F)cc2)n1 1875340704 NWTMWHVAKWVIHX-UHFFFAOYSA-N 429.358 3.622 0 50 IHAA CC(C)(Cc1cn([C@@H]2CCCN(C(=O)c3cnc(-c4ccco4)s3)CC2)nn1)C(=O)O 1875355312 GRJSAETVNJLNDL-OAHLLOKOSA-N 443.529 3.515 0 50 IHAA O=C(NCCO)c1sc2cccc3c2c1NC(=O)C3(c1ccccc1)c1ccccc1 2325824363 ZWZOLQSPWZFUBN-UHFFFAOYSA-N 428.513 3.910 0 50 IHAA O=S(=O)(c1ccccc1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 632273 XZXBAAWRWCXHFG-UHFFFAOYSA-N 436.562 3.869 0 50 IHAA O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C(F)(F)F)c2)c1)C(F)(F)F 1216817 DBEYMJINXRRQOT-UHFFFAOYSA-N 440.321 3.521 0 50 IHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1 3146440 COEYRHKHWZGNNE-UHFFFAOYSA-N 439.541 3.769 0 50 IHAA O=C1N[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@](O)(C(F)(F)F)N1 4163839 SCVHLNZCSIMTDW-VBQJREDUSA-N 443.219 3.553 0 50 IHAA CN(C)c1ncc(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)s1 12299117 GHMVMOIXBAVHEX-UHFFFAOYSA-N 441.645 3.550 0 50 IHAA CCOC(=O)c1c(NC(=O)c2cc(C(=O)N(CC)CC)nn2C)sc2c1CCCCC2 13961523 KZYBFSRHAPKMLH-UHFFFAOYSA-N 446.573 3.662 0 50 IHAA CCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14750116 JZFUNAKNWOROKO-XZOQPEGZSA-N 434.584 3.563 0 50 IHAA O=C1C[C@H](C(=O)N2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)c2ccccc21 20668398 AHELOGYETZMDQT-SFHVURJKSA-N 430.426 3.637 0 50 IHAA COc1cc(CNCCc2ncccc2C)ccc1OC[C@@H](O)CN(C)C1CCCCC1 23338451 CQEVMIVLSGASMI-QHCPKHFHSA-N 441.616 3.735 0 50 IHAA CC(C)Cn1nc(C(=O)N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)c2ccccc2c1=O 170593915 DLNZYJCDWBKKDW-HNNXBMFYSA-N 447.461 3.745 0 50 IHAA CCO[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccccc1 170615518 UZWVKMVWWQKSCP-AVRDEDQJSA-N 430.570 3.757 0 50 IHAA COc1cc(C(=O)Nc2ccc(CN(C)C)c(Cl)c2)ccc1OCC(=O)NC(C)C 225437988 OFIQGXQGKHESSG-UHFFFAOYSA-N 433.936 3.566 0 50 IHAA O=CN[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCCN(c2cccc(F)c2)C1 241815947 SEIIDCLSHFIROO-UZLBHIALSA-N 438.330 3.575 0 50 IHAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCCCO)cc1 1857526789 YAKAEPMBKXNZEH-UHFFFAOYSA-N 435.476 3.873 0 50 IHAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)N2CCC(c3ccccc3)CC2)C1 1857689890 NYKATMVWKDZZHH-CMTIAEDTSA-N 439.644 3.606 0 50 IHAA O=C1CC[C@@H](N2Cc3c(cccc3-c3ccc(C(F)(F)C(F)(F)F)cc3)C2=O)C(=O)N1 1875356860 WJESAOYWAPSIJR-MRXNPFEDSA-N 438.352 3.769 0 50 IHAA COCc1csc(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@H]3CCCC(F)(F)C3)CC2)c1 2332239111 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445.519 3.854 0 50 IHAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1coc2cccc(O)c12 1875288380 YVQVCMPJXAMHDD-CQSZACIVSA-N 440.463 3.860 0 50 IHAA COC(=O)[C@@](C)(CNC(=O)c1csc(Nc2ccc(OC)cc2)n1)c1ccccc1 1875329386 SVODNUNDQAMGJC-QFIPXVFZSA-N 425.510 3.756 0 50 IHAA COc1cc(-c2o[nH]c(=NC3CCN(c4ccccc4F)CC3)c2C(=O)O)ccc1F 2356158675 UYVMPNSNMDESBV-UHFFFAOYSA-N 429.423 3.829 0 50 IHAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]3N3CCCN23)cc1 100772748 OXUAIQLLSKQZEX-QRVBRYPASA-N 432.307 3.538 0 50 IHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Cl)cnn1C)CC[C@H](C(C)(C)C)C3 2777992 GHFOSAMJCWPPTM-NSHDSACASA-N 433.965 3.688 0 50 IHAA C[C@H]1CCC[C@@H](C)[C@]12NC(=O)N(CN1CCN(Cc3csc4ccccc34)CC1)C2=O 241946743 UNNUTSFNDHWWMU-PFWHTEFJSA-N 440.613 3.723 0 50 IHAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4c(ccc5cccnc45)C=C[C@H]3[C@@H]2C1=O 245254558 AFBKHIUFLLKDFT-HSSMHZGQSA-N 431.536 3.834 0 50 IHAA O=C(OCc1ccccc1)[C@H]1[C@H]2C=C[C@@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@H]13)O2 247436639 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COC(=O)c1ccc2c(=O)[nH]c(CN3CCCCC[C@H]3C[C@@H](O)c3cccs3)nc2c1 229427971 JFWBUTWWHRXCOZ-QFBILLFUSA-N 441.553 3.640 0 50 IHAA CCOC(=O)C1([C@@H](C)NCC[C@](C)(O)c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 252504217 VIIZRUZVQXGLLA-DVECYGJZSA-N 448.604 3.843 0 50 IHAA CC(C)N1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)O)C1 299799842 UPJVBEABNZBXMJ-FXAWDEMLSA-N 427.511 3.791 0 50 IHAA O=C1CCc2cc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)c(F)cc2N1 426276172 HXJQKQRHJGDJEW-QFIPXVFZSA-N 445.450 3.905 0 50 IHAA CN(C)C(=O)COc1ccccc1C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 464337946 DKCKWZWOSRJVNX-UHFFFAOYSA-N 430.917 3.502 0 50 IHAA CC(=O)N1CCC(CC(=O)NC2CCCCCCC2)(N2Cc3ccccc3C2=O)CC1 1772500706 KJCQAWZLYXMLQM-UHFFFAOYSA-N 425.573 3.643 0 50 IHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCSCC4)cc3N2)cc1 866427 MYSSZSBGYFKEBC-GOEBONIOSA-N 426.464 3.741 0 50 IHAA O=S(=O)(c1ccc(Cl)cc1Br)N1CCN(Cc2ccccc2)CC1 22033428 FESHWIWCLSZVLR-UHFFFAOYSA-N 429.767 3.609 0 50 IHAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(Cc2cnc(N3CCOCC3)s2)C1 23338724 OTJOORZNUFUIDI-XMMPIXPASA-N 443.613 3.758 0 50 IHAA Cc1ccc(-n2[nH]c(C(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)cc2=O)cc1 469204941 FFAKPPHBOOREHU-KRWDZBQOSA-N 447.470 3.683 0 50 IHAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3N2)cc1 884715 KJZRTLWCOAHVFA-SJLPKXTDSA-N 432.450 3.824 0 50 IHAA Cc1ccccc1[C@@H]1CCN(CCNC(=O)CC[C@]2(Cc3cccs3)CCC(=O)N2)C1 39380865 PWFMCVIMZMUDFZ-CJFMBICVSA-N 439.625 3.634 0 50 IHAA Cc1ncn(-c2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ncn2)c1C 82230475 ROGYGTUJCMZTGF-UHFFFAOYSA-N 445.449 3.652 0 50 IHAA CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2CC)n1 19643867 CXPWSZAMMAHCPQ-UHFFFAOYSA-N 445.570 3.566 0 50 IHAA COc1cc(C(=O)N[C@H]2c3ccccc3CC[C@H]2C(C)C)cc(Cl)c1OCC(N)=O 170596152 JYBAEWKGBUISNJ-HRAATJIYSA-N 430.932 3.902 0 50 IHAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccnc1 1078392 VKWPILKTHLHRPZ-JOCHJYFZSA-N 437.293 3.852 0 50 IHAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCC(C)CC1 1162644 MEIKOIGRUFAASE-UHFFFAOYSA-N 427.975 3.902 0 50 IHAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1cccc(N(C)C)c1 11667396 YZIKGQQTCFMYRA-NRFANRHFSA-N 440.607 3.808 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2OC)CC1)C(=O)[C@H](OC)c1ccccc1 11769034 SUICMGVIVGNIQJ-RUZDIDTESA-N 440.584 3.770 0 50 IHAA O=C1CC[C@H](CCNCc2ccccc2F)N1CC1(N2CCOCC2)CCCCCC1 12003542 RWRMZVWWIUNFOT-JOCHJYFZSA-N 431.596 3.722 0 50 IHAA CCCCN(C)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12281598 KNCRVQNQPCUEAW-HXUWFJFHSA-N 445.604 3.742 0 50 IHAA CC(=O)c1ccc(OCc2cc(C(=O)N(Cc3ccncc3)C[C@H]3CCCO3)no2)cc1 12306771 MXXQOXURDFEULC-OAQYLSRUSA-N 435.480 3.673 0 50 IHAA O=C1NCCN(Cc2ccc3ccccc3c2)[C@@H]1CC(=O)N1CCC(c2ccccc2)CC1 12584448 WZFWWOMPOGMAJI-AREMUKBSSA-N 441.575 3.937 0 50 IHAA O=C(C1CCN(C(=O)[C@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)CC1)N1CCCC1 14879360 KYKIDWSIBMOQAW-XMMPIXPASA-N 445.563 3.824 0 50 IHAA O=C(Cc1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 15724556 ZQRGEFJYOCQYBW-DEOSSOPVSA-N 444.531 3.554 0 50 IHAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1ccco1 975925 VVSXFZSGKPMELW-UHFFFAOYSA-N 449.326 3.554 0 50 IHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cccnc2C)O3)n1 12131852 GGEKPFIFMCDGKC-HNNXBMFYSA-N 426.929 3.956 0 50 IHAA COc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccccc3)oc12 142658731 ICGYSEWPMDWBIL-UHFFFAOYSA-N 438.524 3.581 0 50 IHAA in-vitro O=C(N1CCC[C@H](c2nnc3ccccn23)C1)C1(c2cccc(Br)c2)CC1 497639470 VUHPWQXEGMKBMC-HNNXBMFYSA-N 425.330 3.930 0 50 IHAA COC(=O)N1CC[C@H](CNC(=O)N2C[C@H](c3ccccc3)O[C@H](c3ccc(F)cc3)C2)C1 1875257508 ZZUFSRQZYCIWTD-YHYVQYDKSA-N 441.503 3.738 0 50 IHAA NC(=O)C[C@@H](NC(=O)[C@H](NC(=O)c1cccs1)c1ccccc1)c1cccc(Cl)c1 1875263921 OSRLIJNHSPOQEA-YLJYHZDGSA-N 441.940 3.606 0 50 IHAA O=C(C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O)N[C@@H](c1ccccc1)c1ccc(F)cc1 1875253091 VPGKKYKNLIZKCM-UNMCSNQZSA-N 435.430 3.686 0 50 IHAA O=C(O)c1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cn(CCc3ccccc3)nn2)o1 1875326800 NAWHLUPNLJTGQL-UHFFFAOYSA-N 448.454 3.794 0 50 IHAA O=C(CSc1nnnn1-c1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12 1072693 WTYSRXVSTKGGCC-UHFFFAOYSA-N 427.493 3.708 0 50 IHAA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2Br)c(OC)c1 1162351 LLJJFFZENNXCIK-SFHVURJKSA-N 446.301 3.733 0 50 IHAA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1Cl 1057022 AEFQGWSRCQMLON-UHFFFAOYSA-N 447.923 3.828 0 50 IHAA COc1cccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@](O)(C(F)(F)F)C2)c1 1152003 JIQJEHAVAKUFQP-QGZVFWFLSA-N 443.219 3.959 0 50 IHAA COc1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1Cl 1173636 QRDAGCMILKWWJK-UHFFFAOYSA-N 447.738 3.516 0 50 IHAA O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 2999189 PHTUJZGSDXSRPO-UHFFFAOYSA-N 441.322 3.628 0 50 IHAA CCc1cc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(C(C)=O)s4)c3O2)n(C)n1 12149573 DUDCQLULMKYOBP-INIZCTEOSA-N 427.501 3.786 0 50 IHAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@@H](C)Cc2cnccn2)c1 12316093 KMCXJZVZTYUIMW-SFHVURJKSA-N 438.572 3.632 0 50 IHAA CC(C)(C)c1ccc(OCn2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)n2)cc1 13960032 YJRVJCNVCJLEMZ-HXUWFJFHSA-N 442.413 3.638 0 50 IHAA CC(C)CC[C@]1(C2CCN(C(=O)C3=CCCC3)CC2)NC(=O)N(Cc2ccccn2)C1=O 15001386 AZLBOLWSGWVOLQ-RUZDIDTESA-N 438.572 3.657 0 50 IHAA O=C(CS[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)Nc1ccc2ccccc2c1 18105492 DXHRMYFWXHMXON-IBGZPJMESA-N 434.473 3.542 0 50 IHAA COc1ccc(CNCCc2ncccc2C)cc1OC[C@H](O)CN(C)Cc1ccccc1 19229343 WVWDFCKCCLKTLK-XMMPIXPASA-N 449.595 3.603 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3cc4ccccc4n3C)C2)CC1 55245123 YYGAAHDCQQYORB-OAQYLSRUSA-N 432.568 3.614 0 50 IHAA CCCN(Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1)C[C@@H]1CCCO1 55568829 VWHBPMNLMXGVHD-QFIPXVFZSA-N 433.618 3.699 0 50 IHAA COc1ccc(CN2CCN(Cc3cccn3-c3cccnc3)C[C@H]2CCO)c(C)c1C 104544079 HYNNVWQFWFMRDK-XMMPIXPASA-N 434.584 3.567 0 50 IHAA CCOc1c(Cl)cc(C(=O)N2C[C@@H](CC)N(CC(C)(C)O)C[C@H]2CC)cc1OC 170606125 HHMJEINRTCKCGO-IAGOWNOFSA-N 426.985 3.833 0 50 IHAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C(=O)O)c2C(N)=O)C1 239235682 WMSULPLDRZCYDX-IPJLKBMESA-N 430.570 3.850 0 50 IHAA CCCN1CCC(N2C[C@H](NC3C4CC5CC(C4)CC3C5)C[C@H]2C(=O)N(CC)CC)CC1 299792251 DLCGTJNHUCWEOI-AEOMLVEQSA-N 444.708 3.586 0 50 IHAA COc1ccc(OC)c(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3OC)C2)c1 225849307 LHTPXBILBYQYNV-LJQANCHMSA-N 426.469 3.645 0 50 IHAA CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 27631123 VOZHMAYHYHEWBW-NVOOAVKYSA-N 444.568 3.784 0 50 IHAA biogenic,in-vitro Cc1nn(CCC(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)cc1Br 2805184 WXAHAKJEVPYPJV-UHFFFAOYSA-N 448.287 3.643 0 50 IHAA O=C1CCc2cc(NC(=O)N[C@@H]3CCN(c4ccccc4C(F)(F)F)C3=O)ccc2N1 480454867 QUWADCIMILIWMC-MRXNPFEDSA-N 432.402 3.517 0 50 IHAA CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N(c2ccsc2)C2CCCCC2)c1 241277660 LIARQPUKNUWLOR-UHFFFAOYSA-N 428.601 3.526 0 50 IHAA Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 239203198 RYAFGJQWHNFHMC-ZPMCFJSWSA-N 446.503 3.633 0 50 IHAA O=C(O)c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2ON1c1ccccc1 245311958 QWLMNNQHHRXDKQ-NJYVYQBISA-N 432.407 3.575 0 50 IHAA C[C@H](NC(=O)c1cccc(S(=O)(=O)C(F)F)c1)c1nc2ccccc2n1C(F)F 1351749750 UALGUHIWCRERAV-JTQLQIEISA-N 429.395 3.919 0 50 IHAA C[C@@H]1CN(c2nc3ccccc3nc2N2CCC[C@H](c3nnc4ccccn34)C2)C[C@@H](C)O1 301882093 MPTDVXZAQGYNEK-QRVBRYPASA-N 443.555 3.670 0 50 IHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 654333 NQWWUUVWTLYZFQ-UHFFFAOYSA-N 434.989 3.976 0 50 IHAA Cc1noc(C)c1CNC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccc[nH]1 1704314089 WHUOIVKCQYWGDZ-WPWBMXPQSA-N 432.524 3.542 0 50 IHAA CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCc3ccccc3C2)c1=O 11910685 SUQRXSRTESCNBD-UHFFFAOYSA-N 435.568 3.765 0 50 IHAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)C1(c3ccc(Cl)cc3)CC1)CC2 12217351 CIHZCWZUEMGZOW-NRFANRHFSA-N 437.971 3.754 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)Cc2cccc(F)c2)C1 12314723 HDBPSSGTSUGVFE-QFIPXVFZSA-N 441.591 3.679 0 50 IHAA COc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)[C@@H](C)Oc2cccc(Cl)c2)O3)nn1 14980736 ZJVSUEWPXTXEIJ-KUHUBIRLSA-N 439.899 3.693 0 50 IHAA Cc1ncc2c(c1CNC(=O)CCOc1ccccc1)CCN(C(=O)c1cccs1)C2 15005157 IYLGCBXHPSLXBY-UHFFFAOYSA-N 435.549 3.735 0 50 IHAA O=C1C[C@@H](N(Cc2ccco2)C(=S)NCCc2ccccc2)C(=O)N1c1ccccc1 15660064 SLHDGCGPLJLXPG-OAQYLSRUSA-N 433.533 3.531 0 50 IHAA CCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2847116 IHSXIPYVDNDYOQ-UHFFFAOYSA-N 444.538 3.935 0 50 IHAA CC[C@@H](NC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1)c1nnc2n1CCCCC2 497856824 LASQAEDQVJPZOX-OAHLLOKOSA-N 439.486 3.718 0 50 IHAA CC(=O)N1CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)CC12CCCCC2 498613932 FMQQDNPPQKGMLD-UHFFFAOYSA-N 449.530 3.809 0 50 IHAA CN(C)CCOc1cc(CNC(=O)c2ccc(Nc3ncnc4ccccc34)cc2)ccn1 1875349962 UULMTGSTRGMBGB-UHFFFAOYSA-N 442.523 3.639 0 50 IHAA Cc1ccc(CS(=O)(=O)NC(=O)c2nsc3ccc(C)cc23)c(Br)c1 1875362066 PGDRUAJJHLAWRZ-UHFFFAOYSA-N 439.356 3.935 0 50 IHAA Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc(=O)c2c1 8612369 RFLGQWQNKWGPNC-INIZCTEOSA-N 440.521 3.774 0 50 IHAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 11697651 KNHIFTCSPQICHQ-UHFFFAOYSA-N 428.418 3.596 0 50 IHAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)c2cccs2)c2c(c1)nc(-c1ccncc1)n2C 11790854 YBCHTUJNBAQMKE-AWEZNQCLSA-N 449.536 3.773 0 50 IHAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CCCC[C@@H]1CCn1ccnc1 11935295 HIAWHPPXEZILTL-HXUWFJFHSA-N 446.555 3.937 0 50 IHAA Cc1nc2ccc(C(=O)N3CCC[C@@H](CCC(=O)N(C)CCc4ccccn4)C3)cc2[nH]1 12446969 TUYWIXYSJDKONO-IBGZPJMESA-N 433.556 3.600 0 50 IHAA Cc1nnc(CN(C)[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)o1 14991220 BVZNNPUTWPZTCB-GOSISDBHSA-N 449.580 3.772 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3cccc(-n4cccn4)c3)C2)CC1 19837432 AZWGTWNJOKAOTG-XMMPIXPASA-N 431.584 3.668 0 50 IHAA O=C1C[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Br)cc1 96316572 AIPMLXQHSUKNLN-GOSISDBHSA-N 448.748 3.557 0 50 IHAA CN1CCC(N(C)[C@H]2CCCC[C@@H]2N(C)S(=O)(=O)c2ccccc2C(F)(F)F)CC1 170690733 NISHWYGBUXMQHC-OALUTQOASA-N 447.567 3.663 0 50 IHAA COc1ccccc1C1=NN(C(=O)c2ccco2)[C@@H](c2ccccc2NS(C)(=O)=O)C1 252503534 VESKGZDOYHDQKM-LJQANCHMSA-N 439.493 3.651 0 50 IHAA CCCN(CC(=O)Nc1cccc(I)c1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 252679846 SAZXOMCXQUIHQK-NXHRZFHOSA-N 442.341 3.755 0 50 IHAA Cc1ccccc1[C@@H]1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)C1 751154021 SMCMDWJLCMRHNG-JIPXPUAJSA-N 441.531 3.931 0 50 IHAA O=C(c1cncc(F)c1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857705097 SMGRBDVCNAGFRN-QFIPXVFZSA-N 439.531 3.849 0 50 IHAA COc1ccc(C(=O)NC2CC3(CCN(C(=O)c4ccccc4-c4ncc[nH]4)C3)C2)cc1 1875326978 UZPACSAEBVRMOL-UHFFFAOYSA-N 430.508 3.510 0 50 IHAA CCc1cccc(C(=O)N2CCC[S@](=O)(=NC(=O)[C@@H](C)Cc3ccccc3F)CC2)n1 2332238658 HCESMCNARURBSF-NMEJYPJZSA-N 445.560 3.502 0 50 IHAA CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1 1148021 QNMVTOOINSMZIZ-HNNXBMFYSA-N 439.541 3.528 0 50 IHAA COc1cccc([C@@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)c1OC 1427659 XMCOUNKXBAMKOS-HNNXBMFYSA-N 444.281 3.798 0 50 IHAA CCOC(=O)N[C@@](Nc1nc2ccc(Cl)cc2s1)(C(=O)OCC)C(F)(F)F 3619077 GOHSCHJDSHZJFA-AWEZNQCLSA-N 425.816 3.929 0 50 IHAA COc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccccc2)cc1OC 4034356 KQQVLLMQQAJDIF-RUZDIDTESA-N 436.552 3.991 0 50 IHAA Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2C)cc1 9291028 QFKPBMWRLUTPAG-UHFFFAOYSA-N 441.988 3.885 0 50 IHAA COc1ccc(CNCc2cccc(C)n2)cc1OC[C@@H](O)CN1CCCCCCC1 11665578 XFXDODSBRKXOSI-QHCPKHFHSA-N 427.589 3.694 0 50 IHAA COc1ccc(-c2ccnc(-n3ncc(C(=O)NCCCSC)c3C3CC3)n2)cc1F 11909864 CFPRYMLAAIQEHF-UHFFFAOYSA-N 441.532 3.837 0 50 IHAA CCOCCCNC(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C1CC1 12099873 MMKXGQQOBVPRFJ-UHFFFAOYSA-N 439.491 3.511 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CSc2ccncc2)CC1 12434882 OLCXGTSCJKMXBY-UHFFFAOYSA-N 428.554 3.597 0 50 IHAA O=C(Nc1cnn(CC(=O)N2CCC[C@H](c3ccccc3)CC2)c1)c1ccc2c(c1)OCO2 19794658 KLZSYBGVKVFLLQ-IBGZPJMESA-N 446.507 3.660 0 50 IHAA CC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(-n4cc(C)cn4)c(F)c3)sc2c1 170609203 HTYQOEOFAYDCTD-UHFFFAOYSA-N 430.486 3.933 0 50 IHAA CCCC(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@H](c3ccc(F)c(Br)c3)C2)C1 252506009 VWDALGQZTNHXNE-JYJNAYRXSA-N 425.342 3.989 0 50 IHAA Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)cc2oc1=O 252694717 OUONAQFJFXQPST-RBSFLKMASA-N 435.904 3.838 0 50 IHAA biogenic CCOc1cccc(CNC(=O)C2CCN(c3nccn4nc5c(c34)CCCC5)CC2)c1 263617756 PLXSSISPXZOFQE-UHFFFAOYSA-N 433.556 3.540 0 50 IHAA C[C@H](OC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)C(=O)NC[C@@H](C)c1ccccc1 740375896 FKUZQCKFFJSJCQ-CABCVRRESA-N 446.429 3.751 0 50 IHAA COC(=O)c1csc(-c2cccc(CNC(=O)[C@H]3C[C@H](c4ccccc4)OC3=O)c2)n1 809795927 XLIQBFYUIGGICM-IEBWSBKVSA-N 436.489 3.517 0 50 IHAA C[C@@H](CC(=O)N1CCC[C@H](CNC(=O)c2ccncc2Cl)C1)C(=O)c1ccccc1 1875254788 QZUYKOZGLJSXBT-DLBZAZTESA-N 427.932 3.613 0 50 IHAA COc1ccccc1OCc1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)cc1 653332 NFZCFYFMAWQPCR-FQEVSTJZSA-N 426.366 3.695 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 1149299 TVMDAJCJNJEHIN-UHFFFAOYSA-N 445.324 3.575 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1 2868935 GNLQRCUOKQNLHS-UHFFFAOYSA-N 443.481 3.661 0 50 IHAA CN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1cccc(F)c1 11880622 IZAMIAFMZKRSFP-UXHICEINSA-N 428.533 3.546 0 50 IHAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2ccc(OC)c(OC)c2)CC1 12027817 XMENQJBVQYWBEM-SFHVURJKSA-N 434.533 3.840 0 50 IHAA O=c1c(CNCc2ccccc2F)cc2cc3c(cc2n1CCN1CCCCC1)OCO3 14986100 AINVLXUZFKSTNH-UHFFFAOYSA-N 437.515 3.645 0 50 IHAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 20602681 BLFKZXMDXSRXGQ-UHFFFAOYSA-N 443.569 3.662 0 50 IHAA O=C1N(CCc2ccccc2)C(c2ccccc2)=N[C@@]1(Nc1ncccn1)C(F)(F)F 44903817 IWXJNDKGMMYMJD-NRFANRHFSA-N 425.414 3.679 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCc3cccc(F)c3)C2)CC1 55132971 VGQKSMIURLIOEX-JOCHJYFZSA-N 425.548 3.580 0 50 IHAA Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)CC1 55326498 XVGVGMUEZNBOEH-QHCPKHFHSA-N 429.568 3.812 0 50 IHAA Cc1nc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc(-n2cnc(C)c2C)n1 82230480 JPENQJHYNUEZHH-UHFFFAOYSA-N 444.461 3.569 0 50 IHAA CC[C@H]1CN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C[C@@]2(CCOC2)O1 478361250 LPYARTYHSZUVEK-HTAPYJJXSA-N 442.516 3.545 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)C3CC(OCC)C3)c2)cc1 489423307 GVWRTJIUOLQAIG-UHFFFAOYSA-N 446.569 3.834 0 50 IHAA O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)NCCn1ccc2ccc(Cl)cc21 951723435 GHBNCBBIXPRJCN-UHFFFAOYSA-N 441.318 3.988 0 50 IHAA COc1ccccc1-c1noc(CCC(=O)N2C[C@H]3CCC[C@](O)(c4ccccc4)[C@H]3C2)n1 1704344493 RGVGFSRLKAEMSP-JDITYXQVSA-N 447.535 3.824 0 50 IHAA C[C@@H]1C[C@H](NC(=O)COCCOCC(=O)N[C@H]2C[C@@H](C)c3ccccc32)c2ccccc21 2325708701 BBWSXNDVWJRCEF-LFVIRAHLSA-N 436.552 3.749 0 50 IHAA Cc1ccc(Cl)cc1CNC(=O)C(=O)NC[C@@H](c1cccc(C(F)(F)F)c1)N(C)C 2325726343 BJBLRKWYRJEEPT-SFHVURJKSA-N 441.881 3.703 0 50 IHAA CC(=O)c1cc(Br)c(C(=O)N2CCSC[C@@H]2C(=O)OC(C)(C)C)s1 2325876933 FHCYQOIIVUPSAW-LLVKDONJSA-N 434.377 3.613 0 50 IHAA COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccc(C)cc3)s2)c1 2998357 TXFVPRUDNGHOAL-UHFFFAOYSA-N 444.538 3.847 0 50 IHAA CN(C(=O)CCn1cnc2ccccc2c1=O)c1nnc(SCc2ccccc2)s1 9226863 AWHLNFOJRCXZES-UHFFFAOYSA-N 437.550 3.593 0 50 IHAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@@H](C)c2ccc3cc(OC)ccc3c2)c1=O 11783605 FTPCQGTZCJQKRP-KRWDZBQOSA-N 449.551 3.907 0 50 IHAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)C2CCN(C(=O)N(C)C)CC2)cc1 11812698 WRVXSFKGMYWKIO-NRFANRHFSA-N 437.588 3.704 0 50 IHAA Cc1cc2cc(CNCc3c(C(=O)N4C[C@H](C)O[C@H](C)C4)nc4sccn34)ccc2[nH]1 12441465 HTJBCZZEJJYLPV-IYBDPMFKSA-N 437.569 3.725 0 50 IHAA COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cccc(Cl)c3)cc2)CC1 12584932 IDVSKDOBWZWDLD-UHFFFAOYSA-N 430.932 3.676 0 50 IHAA CSC[C@@H](C)N1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2CC(C)C 14533454 NNRXHWVGHVSASE-LJQANCHMSA-N 432.634 3.521 0 50 IHAA CCOC(=O)c1nn(CC(C)C)c2c1CN(C(=O)c1cc(C)nc3cc(F)ccc13)CC2 14540791 RAVDTDBIZZMWNC-UHFFFAOYSA-N 438.503 3.910 0 50 IHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC(C)C)cnc2n1Cc1ccccc1 14543781 XJDXZSJRQDVJSF-LJQANCHMSA-N 436.512 3.809 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2cn(C)nc2-c2ccccc2)C[C@H]1CCO 36385620 GVXIPHFHZWKCAH-XMMPIXPASA-N 434.584 3.555 0 50 IHAA COC(=O)c1cc(OC)c(OC)c(OC)c1NCC(=O)Nc1ccccc1C(F)(F)F 225828265 PLDLAEUFTADHEC-UHFFFAOYSA-N 442.390 3.568 0 50 IHAA CC(=O)c1cccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c1 239175838 QSAUNIFIEJHIJN-RCTKEMKKSA-N 427.456 3.666 0 50 IHAA O=C(N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1occc1Br 466350708 VZCIQJSAISVMOD-LLVKDONJSA-N 431.208 3.592 0 50 IHAA C[C@H]1c2c(F)cccc2CCN1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 737700924 SJXLMOBPSSCFQM-YHAMSUFESA-N 445.494 3.892 0 50 IHAA O=C(CN1CCC(O)(c2ccccc2Cl)CC1)N[C@@H](c1ccccc1)c1nccs1 769819903 VAKRZQFAPFYVGG-NRFANRHFSA-N 441.984 3.986 0 50 IHAA CCc1noc(CC)c1Cc1nc(-c2ccc(Cl)c(S(=O)(=O)NC(C)C)c2)no1 1875265186 VULVFINWWQEGEN-UHFFFAOYSA-N 438.937 3.780 0 50 IHAA O=C(OCc1nc2ccc(Cl)nc2[nH]1)c1cccc(-n2cc(Br)cn2)c1 2325703739 XLUYOARSPOZFNL-UHFFFAOYSA-N 432.665 3.917 0 50 IHAA Cc1nc(C(=O)N[C@H](C)c2ccccc2NS(=O)(=O)c2cccs2)c2n1CCCC2 2325704380 KETPTSZCRHRXPL-CQSZACIVSA-N 444.582 3.881 0 50 IHAA COc1ccccc1N1CCC[C@H](NC(=O)c2c[nH]nc2-c2cc3ccccc3o2)C1=O 2325839688 BEHXNKPVXCQNLI-KRWDZBQOSA-N 430.464 3.757 0 50 IHAA COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCCC(C)C)cc(Br)c1O 662954 SFSMDZACYQONEQ-INIZCTEOSA-N 441.322 3.723 0 50 IHAA COc1ccc(C(=O)c2ccccc2)c(OCC(=O)NCCc2ccc(OC)c(OC)c2)c1 1064050 VRAQJANXMAOJHA-UHFFFAOYSA-N 449.503 3.681 0 50 IHAA biogenic COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3F)cc2)cc1OC 2881829 SQJLUFNMOLGXBK-UHFFFAOYSA-N 444.484 3.920 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 2962802 AEHDVPCDNKTLRZ-MRXNPFEDSA-N 430.526 3.679 0 50 IHAA CCc1ccc(CN2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1 12099031 SCYRNKUOGTYDGJ-HHHXNRCGSA-N 431.580 3.939 0 50 IHAA O=C(NCCc1cccs1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12134738 ZNFQJMDFCKLKNK-UHFFFAOYSA-N 427.570 3.624 0 50 IHAA COc1cc([C@H]2CC(=O)Nc3c2c(=O)nc2sccn32)ccc1OCc1ccccc1 12419483 KQQIAIDCEXGELR-MRXNPFEDSA-N 433.489 3.818 0 50 IHAA Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 14990894 IWPRPKLOOCDMDG-UHFFFAOYSA-N 442.498 3.739 0 50 IHAA Cc1ccc(CNC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1 169760222 IKIAUFKMNVOSCD-UHFFFAOYSA-N 426.520 3.662 0 50 IHAA O=C(Nc1cc(Cl)cc2[nH]cnc12)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 225571578 WUNORNKHTFGPRC-UHFFFAOYSA-N 437.864 3.846 0 50 IHAA COCCn1ccc2c(OCC(=O)NCCCn3ccc4cc(OC)ccc43)cccc21 263588122 PHZKRVDNJPYTQV-UHFFFAOYSA-N 435.524 3.836 0 50 IHAA CN(C(=O)NCCc1nc(C(F)(F)F)cs1)[C@H]1CCCN(c2ccccc2)C1=O 466478557 FMPSYQUNYARZLM-AWEZNQCLSA-N 426.464 3.541 0 50 IHAA Cc1csc([C@@](O)(CC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C(F)(F)F)n1 746836713 PIKUNXLYSGBJEH-IBGZPJMESA-N 438.475 3.874 0 50 IHAA O=C([C@@H]1CSC(c2ccccc2O)=N1)N1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@H]21 849131030 TXYQKYYLEXXXKS-FXILAVBZSA-N 447.604 3.623 0 50 IHAA C/C(=C\C(=O)N[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(C(F)(F)F)cc1 1875258069 VZVBKHXJUOXXGZ-UFBKIKKCSA-N 432.442 3.825 0 50 IHAA O=C(NC1CCC(O)(c2cccc(F)c2)CC1)[C@@H](O)c1cccc(OC(F)(F)F)c1 1875263616 LDMYUVUEGPEGFR-IPCDKGFNSA-N 427.394 3.704 0 50 IHAA CC[C@@H](OC1CCCC1)C(=O)N1CCC([S@@](C)(=O)=NC(=O)CC2CC(F)(F)C2)CC1 2332238750 JVFUKXHCEJWMID-VPTFNQTCSA-N 448.576 3.775 0 50 IHAA CCOc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 652464 KZPSUUWTYQRAJN-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 834686 RDOBUKWUIMDJJK-AWEZNQCLSA-N 431.286 3.617 0 50 IHAA O=C1C[C@@H](Nc2ccc(I)cc2)C(=O)N1c1cccc(Cl)c1 1194856 KCKKJVPHCQUOBE-CQSZACIVSA-N 426.641 3.689 0 50 IHAA COc1cc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)cc(OC)c1 2397083 MGDUNHQXALGRAI-UHFFFAOYSA-N 441.557 3.704 0 50 IHAA CCn1ncc(CN(C)C(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C 2778090 NMOBYSADLUTMTI-UHFFFAOYSA-N 448.287 3.725 0 50 IHAA COc1ccccc1CN1C[C@@H](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC1=O 12057747 MIBWTVOLECAVIP-INIZCTEOSA-N 438.421 3.908 0 50 IHAA COc1ccc(CCNc2ncnc3sc(C(=O)NCc4ccncc4)c(C)c23)cc1 12151782 JPOZMEUQPDZIEG-UHFFFAOYSA-N 433.537 3.988 0 50 IHAA Cc1ccccc1CNC(=O)c1sc2ncnc(NCCCN3CCCC3=O)c2c1C 12205985 YKDRKLOFYYLYBU-UHFFFAOYSA-N 437.569 3.663 0 50 IHAA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2F)C1 12320283 QZKOHJQWOSXQLG-INIZCTEOSA-N 433.474 3.832 0 50 IHAA O=C(NC1CCCCC1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14749310 OBCFNIWGMQKTCV-VQTJNVASSA-N 438.547 3.746 0 50 IHAA Cc1ccccc1-c1ccc(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)N2CCCCCC2)cc1 14989155 NMUILAFJCLWKNJ-ZCYQVOJMSA-N 444.583 3.867 0 50 IHAA O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccco1 16448675 CAWNGNKOVNDLPG-UHFFFAOYSA-N 438.528 3.868 0 50 IHAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CCOCC3)no2)cc1 21807515 NLJMDTMPNSOHLF-OAQYLSRUSA-N 441.915 3.807 0 50 IHAA O=C(c1coc(CN2CCN(Cc3ccccc3)CC2)n1)N1CCCC[C@@H]1c1ccccn1 22851569 KGBGONLDMZDFBB-XMMPIXPASA-N 445.567 3.755 0 50 IHAA COc1cccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 96900481 PVWIREUYHWDOGR-DEOSSOPVSA-N 432.564 3.842 0 50 IHAA CCOCCOCc1cccc(NC(=O)N2C[C@@H](CC)N(CC(C)(C)O)C[C@@H]2CC)c1 170619522 MWMKNYZIZPTRMX-YADHBBJMSA-N 435.609 3.717 0 50 IHAA CC(C)(C)OC(=O)[C@@H]1C[C@@H](O)[C@@H](CNC(=O)c2cc3cc(Br)ccc3o2)C1 225742774 AVPNJILJPFIILA-GZBFAFLISA-N 438.318 3.654 0 50 IHAA C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](C[C@H](O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 253380223 IUKLSMSEHKDIIP-WTPFPCPQSA-N 431.661 3.678 0 50 IHAA biogenic BrC1(Br)[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]9[C@H]6[C@@H]4[C@H]4[C@@H]3[C@H]3[C@@H]([C@H]8[C@@H]([C@H]7[C@H]52)[C@H]31)[C@H]94 257355476 AWVPYONKPCQVSR-FTJMUKQJSA-N 432.199 3.946 0 50 IHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCSCC1 263584748 ADJBAAZSUSNEPR-FCHUYYIVSA-N 433.662 3.840 0 50 IHAA biogenic Cc1c(C(=O)N(C)C[C@@H](O)c2ccccc2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 299765766 AGEQNXSWPACOOE-HSZRJFAPSA-N 439.519 3.542 0 50 IHAA Cc1nn(CC(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1-c1ccccc1 443945708 JMMXFEQRBSXKCF-QHCPKHFHSA-N 430.552 3.963 0 50 IHAA CCc1ccc(NC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 1775971717 LJYFUEJAUSWSAN-MQNRADLISA-N 430.508 3.793 0 50 IHAA O=C(c1cc2ncccn2n1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857703900 VSUHPJCRKDQVCA-JOCHJYFZSA-N 447.583 3.831 0 50 IHAA NC(=O)c1ccn(-c2cccc(NC(=O)N3CCC[C@@H](c4nc5ccc(F)cc5o4)C3)c2)n1 1875252275 ZVFCTOUKHKQKPM-CQSZACIVSA-N 448.458 3.663 0 50 IHAA Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1 1875316167 YMVAEMHVQXDODL-NSHDSACASA-N 441.841 3.909 0 50 IHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3ccccn3)C[C@@H]21 2100534085 SUIKGFORXJHTFD-LEWJYISDSA-N 445.519 3.619 0 50 IHAA Cc1ccnc(-c2noc(COC(=O)CCC(=O)c3ccc(Br)cc3)n2)c1 2325824274 WTZKLFPAHGBNKZ-UHFFFAOYSA-N 430.258 3.909 0 50 IHAA CC1(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCC(Nc4ccccc4F)CC3)cc21 2325850878 KLCRRODXTNGBIN-UHFFFAOYSA-N 431.533 3.711 0 50 IHAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N3CCC(C)CC3)c(C)c2oc1=O 1131902 JSUVIFIFPGDATM-UHFFFAOYSA-N 429.513 3.543 0 50 IHAA CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1139904 CJBCEOBBGYZDSY-UHFFFAOYSA-N 432.542 3.714 0 50 IHAA COC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3012393 CKLTVXYXDNAAIT-MRVPVSSYSA-N 435.558 3.788 0 50 IHAA O=C(C[C@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccc2c(c1)OCCO2 9926195 OBHJEDBQJGLGRI-JWIQXXRHSA-N 441.483 3.978 0 50 IHAA Cc1cnc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)cn1 12452887 XVIPQTHCDGJCSE-UHFFFAOYSA-N 430.552 3.801 0 50 IHAA O=C(CCN1Cc2ccccc2C1=O)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1 14955355 HCDLUCZGLMPEMC-SANMLTNESA-N 435.543 3.686 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@H](NCCc1cccnc1)CC3 15002896 PNKWWEZWKLROFY-LJQANCHMSA-N 434.540 3.730 0 50 IHAA CC(C)CCn1c(CN2CCN(C)C[C@@H]2c2ccccc2)cnc1S(=O)(=O)C(C)C 19595590 BSRVMTRKTXAQHC-JOCHJYFZSA-N 432.634 3.600 0 50 IHAA CC[C@H](Nc1ncnc2sc(C(=O)NCCN3CCOCC3)c(C)c12)c1cccs1 23337446 PZHYFDCBNAOHSH-HNNXBMFYSA-N 445.614 3.686 0 50 IHAA C[C@@H](c1ccncn1)N(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 55041899 NGTZPGFADIYKBR-KRWDZBQOSA-N 434.569 3.694 0 50 IHAA CCN(Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12)C[C@H]1CCCO1 55414846 MVHZUDLDUHTFDG-JOCHJYFZSA-N 434.584 3.958 0 50 IHAA O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1ccc(Br)cc1 101068778 LIFATXNFJKGQBZ-KODHJQJWSA-N 438.277 3.980 0 50 IHAA COc1cc(OC)cc(-c2nc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)no2)c1 169769270 CTZDDGZQRBJRBN-SFHVURJKSA-N 439.859 3.937 0 50 IHAA COc1ccc([C@@H]2CCN(C(=O)C3(C(=O)N4CC[C@@H](c5ccc(OC)cc5)C4)CC3)C2)cc1 170593622 JOSGTUBZYNSALV-FGZHOGPDSA-N 448.563 3.816 0 50 IHAA Cc1cc(C)cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239274835 ASTRUYYSBFGSSS-BTVAPOHRSA-N 440.543 3.906 0 50 IHAA Cc1ccc(C(=O)COC(=O)CCCCCN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1C 239331240 KIVITEINDQYDED-FDGCDDQTSA-N 449.547 3.643 0 50 IHAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@H]1CC[C@H](O)CC1 248322060 VRIXGLVMCQIVHP-QAQDUYKDSA-N 426.542 3.566 0 50 IHAA C[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCC[C@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1 252506131 QKQKFAGIRXZXMD-QBIMZIAESA-N 434.462 3.921 0 50 IHAA Cc1cc2n(n1)[C@@H](C(F)(F)F)CCN2S(=O)(=O)c1ccc(OC(F)F)c(F)c1 328594144 UZXMTNSGIACXOZ-GFCCVEGCSA-N 429.342 3.634 0 50 IHAA NC(=O)c1ccc(NC(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)c(F)c1 475695640 JELAVGBLKCJRSA-FQEVSTJZSA-N 435.434 3.976 0 50 IHAA Cc1ccc2c(c1)CC[C@H](C(=O)N1CCC[C@@H](c3n[nH]cc3NC(=O)C3CCCC3)C1)O2 476653239 CRKLNECNHDNXAB-DENIHFKCSA-N 436.556 3.947 0 50 IHAA CC(C)C[C@@](C)(NC(=O)[C@H](C)n1cnc2c(N)ncnc21)c1cccc(Br)c1 1467755688 PZZCJLTYJIFXLB-RNODOKPDSA-N 445.365 3.810 0 50 IHAA Cc1cc(C(=O)N2CCC([C@@H]3C[C@@H](N)CCO3)CC2)nn1-c1ccc(Cl)cc1Cl 1875283913 HLBAFIXIASRKCF-JXFKEZNVSA-N 437.371 3.846 0 50 IHAA Cc1cc(Cl)cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c1C(=O)O 2325735291 QVSAGRWHIMCKPD-UHFFFAOYSA-N 430.869 3.891 0 50 IHAA Cc1ccc(OCC(=O)NS(=O)(=O)c2csc(-c3ccc(Cl)cc3)n2)c(C)c1 2325867242 PJJKPXDBBDDOGC-UHFFFAOYSA-N 436.942 3.964 0 50 IHAA CC1(C)CO[C@H](CC(=O)N=[S@]2(=O)CCCN(c3nc(-c4ccccc4)ns3)CC2)C1 2332239145 YFBWSOYOQPFRKK-ZQHDKMAOSA-N 448.614 3.615 0 50 IHAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1117820 UAHRAEMIXGZROX-UHFFFAOYSA-N 425.535 3.923 0 50 IHAA COc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 1147064 YDOVBHHWPMKFBC-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 1179911 DECOIBSYHQSWSE-UHFFFAOYSA-N 442.968 3.890 0 50 IHAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)/C=C/c1ccccc1F)C2 11841168 LFGMGVKMOLUBMP-VOTSOKGWSA-N 436.512 3.514 0 50 IHAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)Cn2nc(C)cc2C)C3)s1 11996400 HSDIPOXIGNUOAN-KRWDZBQOSA-N 427.501 3.690 0 50 IHAA Cc1ccc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)s1 11998142 JLEKDLGMLSVIKF-KRWDZBQOSA-N 428.583 3.897 0 50 IHAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)[C@H]1CCCN(C)C1 12283702 WITJAKNPMQXXAI-FQEVSTJZSA-N 446.551 3.789 0 50 IHAA O=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)Nc1ccc(OC(F)(F)F)cc1 12321443 QVOOVCPGSVTPQW-UHFFFAOYSA-N 432.402 3.773 0 50 IHAA CCN(CC1CCN(C2CCN(C)CC2)CC1)C(=O)c1cc(-c2ccc(C)s2)n[nH]1 12447065 AGOSQSHQDNVXTO-UHFFFAOYSA-N 429.634 3.715 0 50 IHAA O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16246820 FVLPXUQOYNZACE-XBXARRHUSA-N 429.314 3.535 0 50 IHAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc(C#N)c1Cl 33965188 GTIKSQYSAKETQA-LJQANCHMSA-N 432.904 3.588 0 50 IHAA CCN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)CC1 55060322 BUTSRJQSONIAPO-UHFFFAOYSA-N 425.330 3.837 0 50 IHAA O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C21CC1)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 211120674 RISFACMGUKTWPH-JTAQYXEDSA-N 446.551 3.570 0 50 IHAA COc1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3ccco3)[C@@H]2C1=O 248134774 MERCIVODUDVRBD-WBADGQHESA-N 440.455 3.687 0 50 IHAA Cc1ccc(O[C@H](C)C(=O)N2CCN(Cc3cccnc3)C[C@H]2C)c(Br)c1 252532981 FPTPDBYTAUCIOX-IAGOWNOFSA-N 432.362 3.653 0 50 IHAA CC(=O)O[C@H]1C[C@@H]2[C@H]3[C@@H](OC(C)=O)CC[C@]3(C)[C@H](OC(C)=O)C[C@H]2[C@@]2(C)CCC(=O)C[C@H]12 254478196 AEBGBTLRZFVRJG-BULVKTHQSA-N 448.556 3.613 0 50 IHAA COC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413435 DIYYNKVBTADWLS-NRFANRHFSA-N 446.503 3.987 0 50 IHAA Cc1cccnc1[C@@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n[nH]2)o1)C1CC1 1506397915 YYZMKKGKAZVYFK-KRWDZBQOSA-N 426.420 3.822 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 1857533487 WVULKSPCQVQLCU-SSHWSFHNSA-N 449.632 3.594 0 50 IHAA COc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 755303 OBRPAYRWQCRRAC-UHFFFAOYSA-N 447.560 3.853 0 50 IHAA biogenic Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc(=O)c2c1 8612365 FCCZHERWVMITOT-INIZCTEOSA-N 440.521 3.917 0 50 IHAA O=S(=O)(CC1CC1)c1ncc(CN2CCC[C@H](CCCO)C2)n1CC1CCCCC1 11664457 UVYOQASUGWVPNX-LJQANCHMSA-N 437.650 3.632 0 50 IHAA COc1ccc(CC(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)cc1 12029338 DXWHLTFYBKVFRW-JOCHJYFZSA-N 441.591 3.679 0 50 IHAA CCOC(=O)c1ccc(CNC(=O)CC[C@@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)o1 12100268 KPIUXZVXMIGUDO-SANMLTNESA-N 448.519 3.897 0 50 IHAA CC(C)N(Cc1cnn(C)c1)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1 12317461 LSHSEZFIIIKGDQ-UHFFFAOYSA-N 447.649 3.791 0 50 IHAA Cc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1 13451728 BPCSYQHEABFUDH-UHFFFAOYSA-N 428.492 3.620 0 50 IHAA Cc1ccc(C(=O)N2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)cc1 14949032 WRASTHJUGSAKTK-UHFFFAOYSA-N 443.975 3.623 0 50 IHAA O=c1c(CNCCCN2CCOCC2)cc2ccc(F)cc2n1Cc1ccccc1Cl 14972324 IPIJPIPYYNFEPE-UHFFFAOYSA-N 443.950 3.654 0 50 IHAA Cc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccn5)c(=O)c34)C2)cc1F 14978529 HWIGORGAKNVHPE-KRWDZBQOSA-N 434.540 3.996 0 50 IHAA CCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1cccs1 20601600 GQQGWWUNGOYSOO-UHFFFAOYSA-N 435.593 3.787 0 50 IHAA CCc1nn2c(nnc3c(=O)n(-c4ccccc4OC)ccc32)c1-c1ccc(OC)cc1 20728617 YVVHLJZQDFWQSP-UHFFFAOYSA-N 427.464 3.675 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(C)cc2)cc1 101366806 RNDFWOFEROWYIU-SFYKDHMMSA-N 442.581 3.894 0 50 IHAA C[S@](=O)c1ccc(C(=O)Nc2cc(Br)cnc2OCC(F)(F)F)cc1 170627027 WMAIJXKHDHKXPF-VWLOTQADSA-N 437.237 3.775 0 50 IHAA C[C@@H](C(=O)Nc1ccc(Br)cc1Br)N1CCC[C@@H](CC(=O)O)C1 229962676 RYNIUVHBZYNNGX-QWRGUYRKSA-N 448.155 3.725 0 50 IHAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2oc3ccccc3c2C)C1 1857696390 YIWWGYRQVJPXPF-YZIHRLCOSA-N 439.600 3.570 0 50 IHAA COc1ccc(CN2C[C@@H](C(=O)O)C3(CCOCC3)C2)cc1OCc1cccc(C)c1 1857703558 MYDCGXRQIIXNQX-NRFANRHFSA-N 425.525 3.896 0 50 IHAA Cc1cc(C)c2c(CC(=O)N3CCCCNC(=O)C[C@@H]4CCCCN4CCC3)coc2c1 2100533857 IJRZOHZQXZUJKZ-QFIPXVFZSA-N 439.600 3.965 0 50 IHAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1 2325819625 LFJIAPXLLWGEDV-MJGOQNOKSA-N 442.581 3.707 0 50 IHAA COc1ccccc1NC(=O)C1CCN(C(=O)c2ccc3c(c2)nc(O)n3C2CC2)CC1 2325827119 VQLGMFJSDIUKNA-UHFFFAOYSA-N 434.496 3.576 0 50 IHAA COc1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1214876 HGRJPHWDFZQUQT-UHFFFAOYSA-N 426.494 3.892 0 50 IHAA COc1ccccc1CNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 2979050 FESAXIMBNCDHTM-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3n2)c1 8396913 ULWYJGOHMGKKDL-UHFFFAOYSA-N 427.386 3.749 0 50 IHAA COc1cccc([C@@H](C)N(C)C(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)c1 12191888 IZSQRMQQOJGBIM-MRXNPFEDSA-N 439.512 3.838 0 50 IHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)C2CCOCC2)O3)c1 12217839 WWLRBYSDELGHDP-GOSISDBHSA-N 431.916 3.871 0 50 IHAA C[C@@H](NC(=O)c1ccc(N2CCC(NCCCN3CCCC3=O)CC2)cc1)c1ccccc1 12218881 GRGBYFPSFXOQAS-OAQYLSRUSA-N 448.611 3.749 0 50 IHAA Cc1nc(CN(C)Cc2cnc(S(=O)(=O)C(C)C)n2CCc2ccccc2)cs1 12433271 NZFNFVSJDLGTTA-UHFFFAOYSA-N 432.615 3.705 0 50 IHAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3cccc(OCCO)c3)C2)cc(OC)c1 12707167 OCJPDKGCJIEVBI-LJQANCHMSA-N 442.556 3.706 0 50 IHAA CCOC(=O)c1cc(C)nc(N2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3C)C2)n1 15072345 BCPVSOFJWMCZGI-SFHVURJKSA-N 440.544 3.914 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)Cc4c[nH]c5ccccc45)C3)[nH]n2)cc1 169753894 GTOJCYHIFDFFAC-IBGZPJMESA-N 429.524 3.894 0 50 IHAA CCN1c2cc(C(=O)N3CCN(c4ccc(C)cc4)CC3)ccc2C(=O)N2CCCC[C@H]21 169766631 RFMGIERERFGULA-DEOSSOPVSA-N 432.568 3.750 0 50 IHAA COC(=O)[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1c1ccc(=O)oc1 257346920 FCBMOZHERSIGKF-WDNVTEBFSA-N 444.568 3.641 0 50 IHAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 257355883 DGRJLOFFNWNGJO-FMUTYCCASA-N 446.628 3.944 0 50 IHAA COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1c(N2CCOCC2)noc1-c1ccccc1 1704312802 ZOHAIEUVXMLQOB-NRFANRHFSA-N 433.508 3.994 0 50 IHAA OC[C@]12CN(Cc3ccc(-c4ccccc4Cl)o3)C[C@@H]1CN(Cc1ccns1)C2 1772712351 PXGIPVGLOKVZKM-OPAMFIHVSA-N 429.973 3.983 0 50 IHAA CNCC(=O)Nc1cccc(-c2cn(Cc3csc(Nc4ccccc4C)n3)nn2)c1 1875329088 DFKCPVVWQVYDJU-UHFFFAOYSA-N 433.541 3.660 0 50 IHAA Cc1ccc2[nH]cc(CC(=O)N3CCc4ccc(Br)cc4[C@@H]3C(=O)O)c2c1 2325841336 OZXFPXULXGFTRK-HXUWFJFHSA-N 427.298 3.992 0 50 IHAA O=C(NOc1ccccc1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 2325850210 PHGUZAARSGCUGO-UHFFFAOYSA-N 436.533 3.519 0 50 IHAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccnc1 1172385 VLKVXVMMQDLUHC-UHFFFAOYSA-N 435.427 3.934 0 50 IHAA C[C@H](NC(=O)OC(C)(C)C)[C@H]1COCC[C@@H]1NCc1cc(F)cc(Br)c1 225425257 YQIQWAGRBBNPKN-VUCTXSBTSA-N 431.346 3.996 0 50 IHAA O=C(/C=C/c1ccco1)N1CCC[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 23337438 LEBVILMWXYURMS-ABSORMQESA-N 435.568 3.656 0 50 IHAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(C)cc4)c3)C(=O)[C@H]21 101875718 SPTFARCWAQRHJU-CVNLYIMZSA-N 429.472 3.736 0 50 IHAA COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)[C@H]1C[C@@]13CCCc1ccccc13)CC2 432007070 LXUAQZJKURPLBU-YZIHRLCOSA-N 435.520 3.899 0 50 IHAA CCc1nn2c(nnc3c(=O)n(CCc4ccc(OC)cc4)ccc32)c1-c1ccccc1 40388344 XOVQGFMJOMGJHO-UHFFFAOYSA-N 425.492 3.920 0 50 IHAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)N1CCCN1[C@H]2c1ccc(Br)cc1 239339160 LTXBXKMAYZVNNP-OKZBNKHCSA-N 446.732 3.638 0 50 IHAA COc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)c(OC)c1 239433002 XBURRTUYWLXGOK-HAGYDGCBSA-N 444.487 3.514 0 50 IHAA COC(=O)[C@](CC1=CC[C@H]2C[C@H]1C2(C)C)(NS(=O)(=O)c1ccccc1)C(F)(F)F 245255679 KRNSZNGJVDXPDI-GMBSWORKSA-N 431.476 3.822 0 50 IHAA Cn1c(SCc2ccncc2)nnc1C1CCN(Cc2ccc3c(c2)OCCO3)CC1 299783586 VVJRBITXRJYLFC-UHFFFAOYSA-N 437.569 3.653 0 50 IHAA Cc1ncsc1C(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12385670 FSEQSVCXJLEKSM-QHCPKHFHSA-N 439.625 3.952 0 50 IHAA COC(=O)CCCC(=O)N(C)C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 12474648 STWVHFRXUSIYSQ-SFHVURJKSA-N 428.495 3.762 0 50 IHAA Cc1noc(C)c1CO[C@H]1CN(CC(C)C)C(=O)CN(C(=O)c2cc3ccccc3o2)C1 14531041 OYBQBGQRSZLMHV-IBGZPJMESA-N 439.512 3.563 0 50 IHAA CCOC(=O)c1nn(CC2CC2)c2c1CN(Cc1cccn1-c1ccc(Cl)cn1)CC2 14745744 YDIBUWXNPBAJDA-UHFFFAOYSA-N 439.947 3.867 0 50 IHAA O=C1C[C@@H](c2cccs2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19899903 QNGBYPTUMIAJPT-KRWDZBQOSA-N 448.548 3.502 0 50 IHAA Cc1ccc(C[C@@H](CNC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)cc1 1875263046 CQYKUYWFAADVNT-ZEQRLZLVSA-N 444.531 3.916 0 50 IHAA CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cccc(F)c23)C1 2325820608 JIOVCUKELUZZKX-MRXNPFEDSA-N 433.892 3.525 0 50 IHAA CC(C)n1nc(-c2ccccc2)cc1NC(=O)Cc1csc(S[C@H](C)C(N)=O)n1 2325852408 DRGVQXWHLVYRMA-CYBMUJFWSA-N 429.571 3.735 0 50 IHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 999408 BUTVTMFODWBBTQ-RHSMWYFYSA-N 436.438 3.759 0 50 IHAA Nn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1 1077484 ZNJJKDLFPDHRKT-UHFFFAOYSA-N 431.521 3.969 0 50 IHAA CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 1420921 JQLOTROZKNGADZ-UHFFFAOYSA-N 438.977 3.957 0 50 IHAA O=S1(=O)C[C@H]2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3F)S[C@H]2C1 2705713 DEVCPJJPBHURQL-WBVHZDCISA-N 428.913 3.893 0 50 IHAA CCCCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCC 2818544 OOHGBNTZKMEMRD-INIZCTEOSA-N 427.364 3.984 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cc3ccccc3oc2=O)C1 11709166 JQKUKNDBZYESRM-VWLOTQADSA-N 437.467 3.960 0 50 IHAA O=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)N[C@@H](CCn1ccnc1)c1ccccc1 11790007 RGTPPVHBFNUVHJ-XUZZJYLKSA-N 436.581 3.864 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)CSc1ccncc1 11937799 MCSBGVBYCIVQLO-UHFFFAOYSA-N 431.577 3.700 0 50 IHAA Cc1c(C(=O)N2CCN(c3ccccc3)C(=O)C2)sc2ncnc(NCc3ccco3)c12 12122157 CEQWGPZXRDUYPQ-UHFFFAOYSA-N 447.520 3.694 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)c(OC)c1 12596510 WFKXOHIQEZSPSB-SFHVURJKSA-N 440.540 3.741 0 50 IHAA COc1ccc(-c2c(=O)n(OCc3ccccc3Cl)c3ccccc3[n+]2[O-])cc1OC 16293738 LMJLWKYHVKEIRN-UHFFFAOYSA-N 438.867 3.601 0 50 IHAA CCOC(=O)C(CCCCCOc1ccc(I)cc1)C(=O)OCC 16662225 UFMAGHJZMKYOAZ-UHFFFAOYSA-N 448.297 3.973 0 50 IHAA CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCC)c(OCC)c4)c(=O)n3n2)cc1 16731392 YNWIKESCPXYMGC-XSFVSMFZSA-N 437.521 3.562 0 50 IHAA Cc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)cc1C 18247593 JIDICQFXFCGUHH-HMYFDTNDSA-N 425.525 3.763 0 50 IHAA COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCOCC2)cc1 22687038 JXEOYUOTNHXNDL-OAQYLSRUSA-N 441.915 3.807 0 50 IHAA C[C@H](C(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21)c1n[nH]c(=O)c2ccccc12 23130691 BZSQTBQJVCZHEW-YRISNDGFSA-N 436.581 3.601 0 50 IHAA Cn1c(=O)c2c(nc(SCc3ccccc3)n2Cc2cccc3ccccc23)n(C)c1=O 25783523 STVLFWGYFXKQMB-UHFFFAOYSA-N 442.544 3.928 0 50 IHAA CC(C)(C)OC(=O)Oc1c(I)cncc1I 38534061 AJSQVXIEJSVQID-UHFFFAOYSA-N 447.010 3.605 0 50 IHAA in-vitro COc1cccc(-c2nc(-c3nnn4c3CO[C@H](c3ccccc3Cl)C4)no2)c1OC 169769159 CKYDCBYGXZNVSR-KRWDZBQOSA-N 439.859 3.937 0 50 IHAA C[C@@H](Oc1cccc(Br)c1)C(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O 170592150 RCPOGZMYCQNPNM-ADLMAVQZSA-N 449.276 3.649 0 50 IHAA COCc1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccncc3)cs2)CC1 485958596 CHCNGOVOOBZEHJ-UHFFFAOYSA-N 429.567 3.920 0 50 IHAA Cn1[nH]c(C2CCN(C(=O)/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1=N 798264463 XVPKPTMDJZUZFC-NSCUHMNNSA-N 447.383 3.685 0 50 IHAA O=C(NC[C@H]1CC(=O)N(C2CCCC2)C1)c1ccccc1-c1nc(-c2ccccc2)no1 828247856 BVMBAFQSCHGDAF-QGZVFWFLSA-N 430.508 3.925 0 50 IHAA COc1cccc(N2CCN(C(=O)[C@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3)CC2)c1 1350657207 DGFXDPRNWMJWOH-HNNXBMFYSA-N 448.350 3.704 0 50 IHAA CCOc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 1775964966 NZMFZCHYSHRHRP-ACIOBRDBSA-N 427.566 3.713 0 50 IHAA COC(=O)c1cc(CNC(=O)c2onc3c2CCCC3)cc(NC(=O)c2ccccc2)c1 1857667438 OYMWGEDDPXGEAD-UHFFFAOYSA-N 433.464 3.522 0 50 IHAA COc1ccc(NC(=O)C2(NC(=O)[C@H]3CC[C@H](N)c4ccccc43)CCCC2)cc1OC 2325843879 SHDODGGXLVDYEI-PMACEKPBSA-N 437.540 3.649 0 50 IHAA CCOc1cc(C(=O)NC(=S)Nc2ccccc2C(=O)O)cc(OCC)c1OCC 1156224 CZSNPNJNVKPEEZ-UHFFFAOYSA-N 432.498 3.708 0 50 IHAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1Cl 2305478 FAIMWPKVPKFCMU-UHFFFAOYSA-N 440.352 3.965 0 50 IHAA CN(C[C@H]1CCCCO1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 11813589 PFAAEQZZUGVWGH-HOYKHHGWSA-N 446.975 3.697 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@H](NC(=O)Cc2ccc(N3CCNC3=O)cc2)C1 15074401 GFPFJMKMBQLRNC-JOCHJYFZSA-N 443.551 3.774 0 50 IHAA COc1cc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc(OC)c1OC 19636452 KNVQAFCWBDJUDQ-UHFFFAOYSA-N 442.541 3.856 0 50 IHAA CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@H]1c1ccccc1 36358282 ZBOFSXWQFDNKRP-BJKOFHAPSA-N 437.503 3.876 0 50 IHAA Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc4c(nc3Cl)CCC4)C2)CC1 55053833 IUNYYUBRIXJEPY-FQEVSTJZSA-N 439.003 3.959 0 50 IHAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2cccc3nonc23)CC1 67654531 RCSGVKVNEMJYPD-UHFFFAOYSA-N 446.511 3.664 0 50 IHAA CCOC(=O)[C@H](NC(=O)c1cccc(Cl)n1)c1c(C)nn(Cc2ccccc2)c1C 170614379 GSUHODJXUCGXTH-HXUWFJFHSA-N 426.904 3.631 0 50 IHAA Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239434062 YYCNDNTZYYMKCN-BCHPXOQXSA-N 426.516 3.598 0 50 IHAA O=C(c1ccc2noc(-c3ccc(F)cc3)c2c1)N1CCn2c(nnc2C(F)(F)F)C1 437087013 HNALKGASSVLCJE-UHFFFAOYSA-N 431.349 3.900 0 50 IHAA O=C(O)c1cnn(-c2cccc(NC(=O)[C@H]3COc4ccc(F)cc4C3)c2)c1C(F)(F)F 1321953875 KJNWTFUBINVQNQ-GFCCVEGCSA-N 449.360 3.918 0 50 IHAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](c3nnc(-c4nn(C)c(=O)c5ccccc45)o3)C2)c1 1326137247 PMRAARJQESOFSZ-QGZVFWFLSA-N 443.507 3.620 0 50 IHAA Cc1nnc(CN2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)s1 1857700821 MMHPOFFWPLLLQB-HXUWFJFHSA-N 428.602 3.835 0 50 IHAA O=C(CCc1cc(O)no1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857702602 OYTGOVGGMLVIID-NRFANRHFSA-N 441.572 3.801 0 50 IHAA CO[C@@H]1C[C@H]2CN([C@H](C)c3nc(O)c4c(C)c(C)sc4n3)Cc3cccnc3N2C1 2325757707 SLATZCTUYNPLEO-XOKHGSTOSA-N 425.558 3.579 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](OC)c3ccccc3)cc2)cc1 1135593 FDBASNDUCJANNZ-OAQYLSRUSA-N 426.494 3.822 0 50 IHAA CCOC(=O)c1sc(NC(=O)[C@@H](C)Oc2ccccc2OC)c(C(=O)OCC)c1C 1144707 WNVOKXHHAGBLKP-CYBMUJFWSA-N 435.498 3.825 0 50 IHAA O=C(O)c1ccc(Br)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 3876943 XYXOXFVIYMPVME-UHFFFAOYSA-N 435.093 3.711 0 50 IHAA CN(CCc1ccccn1)Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 12304483 DUANZBTZHWHVBU-AREMUKBSSA-N 431.580 3.554 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)CCC(F)(F)F)CC1)c1ccccc1 12372759 QZZUJSWAJUSWOW-IBGZPJMESA-N 438.450 3.715 0 50 IHAA Cc1nc2ccccc2nc1CN1CCC[C@H](C(=O)Nc2cccc(-n3cccn3)c2)C1 12590575 LCUSPNMUPCUCCZ-IBGZPJMESA-N 426.524 3.975 0 50 IHAA Cc1ccc(C(=O)N[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1N1CCNC1=O 14948818 VSLJSZNHLRDRET-QGZVFWFLSA-N 435.553 3.533 0 50 IHAA O=C(c1cccc(C(F)(F)F)c1)N1CC[C@@H]2[C@H](CCCN2C(=O)Cc2cscn2)C1 14989534 NDDQIELCAFEAHG-CRAIPNDOSA-N 437.487 3.858 0 50 IHAA Cc1cnc(-n2ncc(C(=O)N[C@@H](C)CO)c2-c2cccs2)nc1-c1ccc(F)cc1 14989537 RAFSITDHRIYNKH-AWEZNQCLSA-N 437.500 3.616 0 50 IHAA O=C(CCc1nnc(-c2ccsc2)o1)N1CCN(c2nc3ccccc3s2)CC1 20387901 DDCAZCDBBKASJR-UHFFFAOYSA-N 425.539 3.689 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2ccc(Oc3ncccn3)cc2)C[C@@H]1CCO 20775579 SJXXEGSJSMKKHN-QHCPKHFHSA-N 448.567 3.736 0 50 IHAA Cc1ccc(-c2cc(C(=O)N3CCC[C@H](N4CCN(c5ccccc5C)CC4)C3)[nH]n2)o1 42926083 WEHXLTOWGCQJRT-FQEVSTJZSA-N 433.556 3.713 0 50 IHAA O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 226603855 OPOGABGVJOVEIW-KBXIAJHMSA-N 426.687 3.558 0 50 IHAA CCN(CC)[C@H](CNC(=O)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1ccccc1 230028111 MVVOTBFHYVHETH-SLSDLSHTSA-N 437.609 3.777 0 50 IHAA C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@H]1NCc1cc(F)cc(Br)c1 242302193 YQIQWAGRBBNPKN-AFAVFJNCSA-N 431.346 3.996 0 50 IHAA C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)C[C@H]1O 252527924 DRYPBXVOCZPFQD-PFHKOEEOSA-N 432.344 3.606 0 50 IHAA COC(=O)[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 257346918 FCBMOZHERSIGKF-IAVHIYAISA-N 444.568 3.641 0 50 IHAA COC(=O)Nc1cccc(NC(=O)N2CCN(C(=O)Cc3cccc(Cl)c3)[C@@H](C)C2)c1 743108732 PXTPJHXXYQXSMK-HNNXBMFYSA-N 444.919 3.826 0 50 IHAA O=C(NC[C@H](O)c1c(Cl)cccc1Cl)C(=O)Nc1cc(-c2ccccc2)ns1 784720615 SARRKLKRXKICJQ-HNNXBMFYSA-N 436.320 3.905 0 50 IHAA CCCOc1cccc(CC(=O)N2CCC[C@@H](CNC(=O)c3ccncc3Cl)C2)c1 1875254779 AOAADKOKCFCADS-SFHVURJKSA-N 429.948 3.735 0 50 IHAA COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1 1130754 OJVSXGRVDARTFE-YVLHZVERSA-N 448.903 3.631 0 50 IHAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c1C 2808627 VUSGDKFMZHDEAU-UHFFFAOYSA-N 436.390 3.850 0 50 IHAA COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl 2882848 OTFNZNBZGRZIBA-AWEZNQCLSA-N 438.933 3.537 0 50 IHAA CCOC(=O)[C@@H](CC(C)C)NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1 4772802 KSDXAESPAOYKPE-LSSXRZCCSA-N 426.488 3.691 0 50 IHAA CN(CC1CCN(Cc2ccccc2)CC1)C(=O)CC[C@@]1(Cc2ccco2)CCC(=O)N1 11783427 MIIXYABNRDSKOE-AREMUKBSSA-N 437.584 3.622 0 50 IHAA CN(CCc1ccccn1)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 12304482 DUANZBTZHWHVBU-SANMLTNESA-N 431.580 3.554 0 50 IHAA COc1ccc(CCc2nnc(CCC(=O)NCCCn3ccc4ccccc43)o2)cc1 12449043 RXVZBIUTXJPQPQ-UHFFFAOYSA-N 432.524 3.957 0 50 IHAA COC(=O)CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 13536914 VWFIJULYFPQETE-UHFFFAOYSA-N 444.582 3.610 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)NCCc3c[nH]c4ccccc34)CCC(=O)N2)cc1OC 15066862 QYZLHIJUIXYISW-AREMUKBSSA-N 449.551 3.516 0 50 IHAA Cc1cccc(N2C(=O)NC(=O)C(CCc3ccccn3)(CCc3ccccn3)C2=O)c1C 16474479 MVQFMVGCSUMOIA-UHFFFAOYSA-N 442.519 3.928 0 50 IHAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2ccccn2)CC1 20775594 RAMCHVNWSBTGDT-VWLOTQADSA-N 449.574 3.858 0 50 IHAA CCN(Cc1ccncc1)Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1 55358213 OCOIXWNMQYHOJT-UHFFFAOYSA-N 426.586 3.725 0 50 IHAA CC(C)c1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2ccccc2Cl)cc1 59322763 KGIPEOBRCAVLEQ-IRLDBZIGSA-N 438.963 3.582 0 50 IHAA Fc1cccc([C@@H](CNc2nc(C(Cl)(Cl)Cl)ns2)N2CCOCC2)c1 225388153 CJWDAMQZPOWYNB-GFCCVEGCSA-N 425.744 3.989 0 50 IHAA Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NC[C@H](Oc1ccc(F)cc1)C(=O)O 237655038 TXCAUKOJFMGTSP-KRWDZBQOSA-N 432.448 3.583 0 50 IHAA COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)c1 239184768 QXSLRTUWBUCMBW-CXWWUJLYSA-N 444.487 3.514 0 50 IHAA C[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)N1CCS(=O)(=O)c2ccccc2C1 476993480 IQIYVMGWRLPBJG-CYBMUJFWSA-N 427.353 3.924 0 50 IHAA CCOC[C@@H]1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(OCC)cc3)ccc2C)C1 477605391 BURVODJDJUHPEC-GOSISDBHSA-N 446.569 3.693 0 50 IHAA Cc1ccc(-n2nc(C)c(CC(=O)N3CCC[C@H]([C@H]4C[C@@H](N)CCO4)C3)c2C)cc1Cl 1775988732 DOVJINVLILQGGO-SFYKDHMMSA-N 445.007 3.738 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3cnc(O)c4ccccc34)CC1)OCC2 2356139110 AKQBOTXPICKCDQ-UHFFFAOYSA-N 434.492 3.662 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(I)c2)cc1 670787 JKDBHIGVCPTPML-UHFFFAOYSA-N 425.222 3.729 0 50 IHAA CC(=O)c1ccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C)cc1 754821 CWGAJAQZZXQAFD-UHFFFAOYSA-N 429.519 3.831 0 50 IHAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OC(C)C)c(Br)c2)C1=O 1125854 PFBOVRCOYPTICR-WWNSAXIVSA-N 428.304 3.834 0 50 IHAA CCOc1ccc(CN2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1 4616712 BUDOOPAJKDINNI-UHFFFAOYSA-N 426.557 3.673 0 50 IHAA COCc1ccc(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)o1 12308873 VFGRINSIKBHPSC-UHFFFAOYSA-N 425.573 3.767 0 50 IHAA CCc1cc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)on1 12593544 YAYOBKUZONFFJR-QGZVFWFLSA-N 425.514 3.697 0 50 IHAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(OCCO)cc2)CC1 12710983 PDKHELWBOSLQOL-UHFFFAOYSA-N 448.567 3.663 0 50 IHAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2CC(C)C 14745442 VVTDQVXUMFLCGJ-AWEZNQCLSA-N 428.489 3.771 0 50 IHAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C(=O)NCc1cccnc1 17095465 DFRQAJMUXISSOO-DLBZAZTESA-N 427.526 3.549 0 50 IHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cc(C)ccc4C)CC3)c2c1 20213110 ZVMKZIQWMODJEV-UHFFFAOYSA-N 433.552 3.729 0 50 IHAA COc1ccc(C2=C(N3CCOCC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 95596345 JMPJNNOSVCHYOU-UHFFFAOYSA-N 433.291 3.619 0 50 IHAA in-vitro CCOc1cc(/C=C/C(=O)N2CCC[C@@H]2CN2C[C@H](C)O[C@@H](C)C2)cc(Cl)c1OC 252452411 HCNXHAAQEFNLEU-ZMRAKXQBSA-N 436.980 3.861 0 50 IHAA CCCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2nc(Br)sc2C2CC2)C1 253433127 SLYIYKUKHPONNR-AAEUAGOBSA-N 428.396 3.940 0 50 IHAA CCN1C(=O)C[C@@H](c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)[C@H]1c1cccc(C)c1 904540187 WBBUTKSNWXQUEV-UYAOXDASSA-N 425.510 3.526 0 50 IHAA COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)cc1 665992 JSZLWQGELWALLZ-IBGZPJMESA-N 443.503 3.617 0 50 IHAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3N2)cc1 884718 KJZRTLWCOAHVFA-FUHWJXTLSA-N 432.450 3.824 0 50 IHAA COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)COc1cccc(C)c1 1130385 RITJUMIPQNBYEV-UHFFFAOYSA-N 443.503 3.613 0 50 IHAA Cc1c(C(=O)N2CCC[C@@H](c3ccccc3)C2)sc2ncnc(N3CCN(C)CC3)c12 14986820 JPNCPBORFCGYFR-LJQANCHMSA-N 435.597 3.771 0 50 IHAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(CCO)cc3)cc2)C1 19646521 VRZIJZYLGPQGSE-CALCHBBNSA-N 447.626 3.697 0 50 IHAA COc1ccccc1C1=NO[C@H](C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C1 20614163 JFMFCLORNZVGGF-NRFANRHFSA-N 447.457 3.551 0 50 IHAA CCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40391638 ZLHCFCTVLFKQNS-UHFFFAOYSA-N 429.455 3.865 0 50 IHAA CCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239203403 SIFNWVZFBSLBLO-FQCPSNFCSA-N 441.527 3.819 0 50 IHAA CN1CCCN(C(=O)c2nc3sccn3c2CN(C)[C@H]2CCCc3ccccc32)CC1 248152486 UQFLNEGBDZAKCR-FQEVSTJZSA-N 437.613 3.683 0 50 IHAA O=C(Nc1cc(F)c(F)cc1N1CCOCC1)N1C[C@H](c2ccccc2)[C@H]2COCC[C@H]21 492970660 CNTSUNKYYNOSFT-JBYIUTFZSA-N 443.494 3.838 0 50 IHAA C[C@H](NC(=O)[C@@H](O)[C@@H](C)NC1CCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1857528060 UKWZHJJDUDJZBQ-DMPWYTOCSA-N 427.520 3.537 0 50 IHAA CCCc1noc(CC2CCN(C(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)CC2)n1 1875333652 GGTKLMFBAZAMNQ-UHFFFAOYSA-N 444.486 3.975 0 50 IHAA Cc1cnn(CCc2nc(-c3ccc(N4CCC(O)CC4)cc3)nn2CCC(F)(F)F)c1 1875349116 NAUSRWZPDZKGLV-UHFFFAOYSA-N 448.493 3.606 0 50 IHAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 2325819623 LFJIAPXLLWGEDV-HKUYNNGSSA-N 442.581 3.707 0 50 IHAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 921571 AAPVACTYYPFYGN-UHFFFAOYSA-N 434.489 3.517 0 50 IHAA COc1ccccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1143657 NSXBTNVFUUGORQ-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 1422142 JRAFBWGZIKTGRK-HXUWFJFHSA-N 426.494 3.687 0 50 IHAA COc1ccc([C@@H]2OC(=O)N(Cc3ccc4c(c3)OCO4)[C@@]2(O)c2ccc(OC)cc2)cc1 1427011 HMJFZFRRRYKMCS-UKILVPOCSA-N 449.459 3.971 0 50 IHAA O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2Cl)s1 9851513 VMRDDSDKWPXSRY-UHFFFAOYSA-N 443.941 3.832 0 50 IHAA COC(=O)c1c(N2C(=O)C[C@@H](Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2 12017234 NDANZRMGMZZQKQ-OAHLLOKOSA-N 445.518 3.536 0 50 IHAA CCOc1cccc(CN2CCC(Oc3cc(OC)ccc3C(=O)NCCOC)CC2)c1 14958166 RRXVOULRVPMAIZ-UHFFFAOYSA-N 442.556 3.514 0 50 IHAA CC(=O)Nc1cc(CNC[C@H](C)Cc2ccc3c(c2)OCO3)cc(C(=O)N2CCCC2)c1 14984868 YHJXMSLNAIENLD-QGZVFWFLSA-N 437.540 3.578 0 50 IHAA O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(O)cc1 15001555 SCWFKMGETAWKEH-PKTZIBPZSA-N 437.540 3.978 0 50 IHAA O=C1CC[C@](CCC(=O)N2CCCC[C@H]2c2cccnc2)(Cc2ccc3c(c2)OCO3)N1 15068796 QZLZUWQNVPPIPT-CPJSRVTESA-N 435.524 3.536 0 50 IHAA COc1cc(CN2CCN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2CCO)cc(OC)c1 20209639 YITPRGIYJDMQFV-FQEVSTJZSA-N 438.490 3.791 0 50 IHAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3c(=O)[nH]cnc32)cc1 20394349 JKLMXYXXRACNQG-UHFFFAOYSA-N 425.901 3.801 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1cccc(Cl)c1 23358647 WFBJEWBLEGRTNR-HKUYNNGSSA-N 425.882 3.838 0 50 IHAA COc1ccc(C(=O)N2CCN(C3CCCC3)CC2)cc1OC1CCN(C(C)C)CC1 39455155 QMTMNEZRPOGPJJ-UHFFFAOYSA-N 429.605 3.647 0 50 IHAA COc1ccccc1[C@H]1CN(CC(=O)N[C@H](C)Cc2cccnc2)Cc2ccccc2O1 104396939 YGEIJQILLAQVCE-KBMIEXCESA-N 431.536 3.773 0 50 IHAA COc1ccc(CC(=O)N[C@@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1OC 169753509 RPSVNUGBMMGDMD-LJQANCHMSA-N 438.503 3.561 0 50 IHAA O=C(c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2)N1CCN(C2CCCCC2)CC1 169759577 FZZNMPPGFUTVFH-QFIPXVFZSA-N 428.964 3.899 0 50 IHAA CC[C@H]1CN(C(=O)C2CCN(C(=O)N3CCCC3)CC2)[C@H](CC)CN1Cc1ccccc1 229750998 KVLQSJKAYDQHFE-BJKOFHAPSA-N 440.632 3.816 0 50 IHAA Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)c1 252694517 LSGWJALQGUMIRM-YDRLPJHNSA-N 438.612 3.710 0 50 IHAA biogenic C[C@H]1C[C@H](NC(=O)C2(c3ccccc3Cl)CCOCC2)c2ccsc2S1(=O)=O 428151248 DKOWSYCFCPIBMY-GUYCJALGSA-N 439.986 3.873 0 50 IHAA CNS(=O)(=O)c1cc(C(=O)N[C@@H](CC(F)(F)F)c2ccc(C(F)(F)F)cc2)co1 474256436 AGXIKVDFNGMQBN-LBPRGKRZSA-N 444.353 3.630 0 50 IHAA C[C@H](CN(C)C(=O)c1ccc(S(C)(=O)=O)cc1N)Oc1ccc(Cl)c(Cl)c1 1447701717 HTYULVUMEWJNGM-LLVKDONJSA-N 431.341 3.519 0 50 IHAA COc1cccc([C@H](CNC(=S)NCCCN(C)C)c2c[nH]c3ccccc23)c1OC 1775956157 XHVHBYHUYFTHNJ-FQEVSTJZSA-N 440.613 3.733 0 50 IHAA COc1cccc(-n2nnc(C(=O)Nc3ccc4nc(-c5ccccn5)[nH]c4c3)c2C)c1 1875257657 LLLDVFOAUNIFOW-UHFFFAOYSA-N 425.452 3.775 0 50 IHAA COc1ccc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2OC)c1 867166 AYJTWOVBEJAIMZ-LJQANCHMSA-N 447.944 3.797 0 50 IHAA O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 986083 ZZZUJTCYTZDWJR-UHFFFAOYSA-N 444.468 3.655 0 50 IHAA COc1cccc(-c2cc(CC3(O)CCN(Cc4cnn5c(C)cc(C)nc45)CC3)on2)c1 14967814 BRXCMCGPRUIRCH-UHFFFAOYSA-N 447.539 3.579 0 50 IHAA COCc1c(C(=O)NCCc2ccc(OC)cc2)cnn1-c1nccc(-c2cccs2)n1 14999728 DXCPARQPDJXHOA-UHFFFAOYSA-N 449.536 3.518 0 50 IHAA CC(C)c1ccc(CN2CCC[C@@]3(CCN(C(=O)c4ccc5c(c4)no[n+]5[O-])C3)C2)cc1 15072736 PFVPTYRBVZXSNP-RUZDIDTESA-N 434.540 3.713 0 50 IHAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1 36056728 VNOCWXRYEWFGTK-UHFFFAOYSA-N 441.597 3.678 0 50 IHAA CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccc(OC)cc2)[C@H]1O 43763368 UMULJXSSKJYXCM-RCQJKQRMSA-N 432.538 3.534 0 50 IHAA Cc1ccc(N2C(=O)C[C@H](N3O[C@](O)(c4ccccc4)C[C@@H]3c3ccccc3)C2=O)cc1 229976739 MCNZCLWFSJUCRG-ZEVJAHDQSA-N 428.488 3.851 0 50 IHAA COc1ccc(CCNS(=O)(=O)c2cc(Br)c(C)cc2C)cc1OC 230517134 JHFJLVNMWBQMND-UHFFFAOYSA-N 428.348 3.604 0 50 IHAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(=O)Nc1nn(-c2ncccn2)cc1Br 2325708488 HKPSTLIRVLUZPL-YCPHGPKFSA-N 436.354 3.841 0 50 IHAA CC(C)Cc1ncc(C(=O)N(C)[C@H]2CCCC[C@@H]2N(C)C(=O)c2cnc(CC(C)C)[nH]2)[nH]1 2325724239 GDTFKKOLPVSBPT-PMACEKPBSA-N 442.608 3.685 0 50 IHAA O=C(NCc1nc(-c2ccco2)n[nH]1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325733071 ANLNULBCVGZOCJ-UHFFFAOYSA-N 437.847 3.687 0 50 IHAA Cc1noc(-c2ccc(C)c(NS(=O)(=O)c3cc(Cl)c(F)c(C(=O)O)c3)c2)n1 2325743784 WCYHEHQRBRQMMK-UHFFFAOYSA-N 425.825 3.645 0 50 IHAA Cn1c(C(=O)N2CCC[C@@]23CCCN([C@H]2CC[C@H](O)CC2)C3=O)cc2ccc(Cl)cc21 2356169474 CHIVABICSJAXLW-KHCICDEESA-N 443.975 3.732 0 50 IHAA Cc1cccc(OCC(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)c1C 1129311 NJXGQNSSUQZUPL-UHFFFAOYSA-N 433.961 3.685 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)cc1OC 1143868 ZSQPLBSUKHUGNM-UHFFFAOYSA-N 440.521 3.776 0 50 IHAA COc1cc(C(=O)Oc2cc3c4c(c2)[C@H](C)CC(C)(C)N4C(=O)C3=O)cc(OC)c1OC 2153984 IQYQGIUXFHKJQN-GFCCVEGCSA-N 439.464 3.747 0 50 IHAA biogenic Cc1nn(C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)c(C)c1Br 2709716 RSLLZHICSMCZKH-GOSISDBHSA-N 429.314 3.933 0 50 IHAA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 2905324 MIABFBGYKBIRFF-LLVKDONJSA-N 426.753 3.530 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)n[nH]2)sc2c1CCCC2 6492036 FLESOSVUQYPLNP-UHFFFAOYSA-N 432.527 3.913 0 50 IHAA O=C1c2ccc(Oc3ccc(NC(=O)C(F)(F)F)cc3)cc2C(=O)N1C[C@@H]1CCCO1 9225147 AXEBAKNZHDNRKQ-HNNXBMFYSA-N 434.370 3.755 0 50 IHAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccccn1)C2 12079516 MEYHZHZJZHLGBH-NYHFZMIOSA-N 435.549 3.695 0 50 IHAA O=C(NC1CCCC1)c1ccc(N2CCC(NC[C@@H]3COc4ccccc4O3)CC2)cc1 12452460 IUZAMOPHBFRFIH-HSZRJFAPSA-N 435.568 3.757 0 50 IHAA NC(=O)/C(Br)=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 223036056 HBVDYJJWHRUQMW-RUDMXATFSA-N 429.118 3.661 0 50 IHAA CCOc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccccc2)cc1 239322014 JAYOWXMHJKMQHD-RXOWOHSCSA-N 442.515 3.743 0 50 IHAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc(C)c3C)cc2)cc1OCC 462773766 MHMZASPIAKIISK-UHFFFAOYSA-N 436.512 3.655 0 50 IHAA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)N1CCC(C(=O)N(C)Cc4ccccc4)CC1)(C3)C2 952987230 KWJSWZSPLRIMBP-CNVJREJJSA-N 438.612 3.995 0 50 IHAA c1ccc(-c2ccc(Cn3nnnc3N3CCC[C@@H](OCc4ccccn4)C3)cc2)cc1 1704307462 GGMLELZVYSOAKY-XMMPIXPASA-N 426.524 3.969 0 50 IHAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NC2CCN(Cc3cccnc3)CC2)CC1 1775942390 HMRTXPVEWZIHSG-AQYVVDRMSA-N 446.595 3.625 0 50 IHAA COC(=O)[C@@H](NC(=O)c1ccc(C)cc1)c1nnc(-c2cc(-c3ccc(C)cc3)on2)o1 1775976294 LECPDEKEVPWKMW-IBGZPJMESA-N 432.436 3.653 0 50 IHAA O=C(c1ccncc1F)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857706753 PNOAPUBCSYEHKL-HXUWFJFHSA-N 439.531 3.849 0 50 IHAA COc1ccc(Nc2nc(C(=O)N[C@H](C)c3cccc(N4CCNC4=O)c3)cs2)cc1 1875329067 BQFFKKCJFAURMU-CQSZACIVSA-N 437.525 3.916 0 50 IHAA CC(C)Cn1ccc2c(C(=O)N[C@H](C(=O)N3CCC[C@@H](C)C3)c3cnn(C)c3)cccc21 1875391824 ROXKKNDROHHDDC-JPYJTQIMSA-N 435.572 3.760 0 50 IHAA COc1ccc(CN2CC(O)(c3ccccc3Br)C2)c(Br)c1O 2325827700 NROMUSJGROIAMF-UHFFFAOYSA-N 443.135 3.629 0 50 IHAA Cc1ccc(C(=O)N[C@@H]2CCOC3(CCS(=O)(=NC(=O)C4CCC=CCC4)CC3)C2)o1 2332238274 KBXFPVHXVLPNTP-REQZEPKWSA-N 448.585 3.770 0 50 IHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)c1ccccc1 825640 QXSUUVTXNXJVHH-UHFFFAOYSA-N 433.551 3.538 0 50 IHAA COc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 857942 NRXVFPBYXBHLSW-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA CCc1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 1116421 PANZCLVYIDIMLP-UHFFFAOYSA-N 425.348 3.725 0 50 IHAA COC(=O)c1cc(NC(=S)NCCSc2ccc(Cl)cc2)cc(C(=O)OC)c1 2219641 WNPVCFIKYWDLPP-UHFFFAOYSA-N 438.958 3.992 0 50 IHAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3c(C)coc3C)c3ccccc32)cc1OC 2854520 NKXDNNQUVWHBHM-VWLOTQADSA-N 435.476 3.921 0 50 IHAA Cc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2982648 GTENPDVTRCPRHO-UHFFFAOYSA-N 426.513 3.954 0 50 IHAA CCOC(=O)c1ccccc1NC(=O)CCCC(=O)Nc1ccccc1C(=O)OCC 8443704 SGKIMLSEFZGLIW-UHFFFAOYSA-N 426.469 3.788 0 50 IHAA CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2C2CCCC2)c1 9288100 SCJPAQWVAALJNP-OAQYLSRUSA-N 449.507 3.972 0 50 IHAA Cc1nc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1I 9662969 BKNVGQYJURAUBM-UHFFFAOYSA-N 428.098 3.942 0 50 IHAA O=C(NCCc1cscn1)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 11661095 HKJFBLRXQGXCRD-SFHVURJKSA-N 433.581 3.664 0 50 IHAA COc1cccc(CNCC[C@@H]2CCC(=O)N2Cc2cnn(-c3cccc(OC)c3)c2)c1 12038998 ONNGJNQRDUEBTR-NRFANRHFSA-N 434.540 3.560 0 50 IHAA CCCC(=O)N1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccccc1OC)[C@@H]2OC 12050450 MNUGXPRGBZIMJD-RPWUZVMVSA-N 436.552 3.855 0 50 IHAA O=C1C[C@H](C(=O)N2CCC3(CC[C@@H](CNC(=O)C4CCCCC4)O3)CC2)c2ccccc21 12184637 NQRQALAYCFQWSX-UGKGYDQZSA-N 438.568 3.593 0 50 IHAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)CCc3c(C)noc3C)C2)c1 12835754 VPAQMZLIICZKLG-IBGZPJMESA-N 427.545 3.568 0 50 IHAA CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1ccccc1OC(F)(F)F)C2 14743706 MGCMYWURZFGVCR-INIZCTEOSA-N 436.478 3.685 0 50 IHAA C[C@H](Cn1ccc(C(F)(F)F)n1)NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20607006 QYEHOKYKQIWYTI-SSDOTTSWSA-N 425.358 3.687 0 50 IHAA Cc1nc(-c2cnn(C)c2)nc2c1[nH]c1ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12 117451870 HXIPOURWZRATPT-UHFFFAOYSA-N 438.539 3.634 0 50 IHAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2ccccc2C(C)C)C2=C1C(=O)OC2 169758198 PATZAPASHDMPMT-HSZRJFAPSA-N 449.507 3.725 0 50 IHAA C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCc3sccc3[C@H]1c1cccs1)C2=O 241776851 RTDVZCSPTZOIPD-YFYZNPQRSA-N 443.594 3.784 0 50 IHAA 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(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 253499114 PBLXVDNSLUFVHF-DEVWZVMUSA-N 446.628 3.944 0 50 IHAA biogenic Cc1oc(-c2ccccc2)nc1Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O 263619393 YNKZOJSUJBNHNU-UHFFFAOYSA-N 430.439 3.806 0 50 IHAA CNC(=O)Cn1ccc2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3Br)cc21 461633486 VPNGGDVTSVHKDS-GFCCVEGCSA-N 448.292 3.695 0 50 IHAA C[C@@]1(c2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)cc2)NC(=O)NC1=O 918585773 QXJJFBOSOGYRRY-VWLOTQADSA-N 437.459 3.604 0 50 IHAA O=C(COc1ccc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1)N1CCCCC1 952962662 FDBIZCACJNBIGR-UHFFFAOYSA-N 439.531 3.570 0 50 IHAA O=S(=O)(Nc1ccc(Oc2cnccn2)cc1)c1ccc(OC[C@@H]2CCOC2)c(F)c1 1875261148 WQLGQNLNNURURT-OAHLLOKOSA-N 445.472 3.624 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2)n1 815483 AJMKGEDCWBTNCO-UHFFFAOYSA-N 434.880 3.560 0 50 IHAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 952733 MDUMERVOPKGGOQ-QGZVFWFLSA-N 443.550 3.520 0 50 IHAA O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br 1139192 XRPHKOHTFJPSOV-UHFFFAOYSA-N 439.331 3.582 0 50 IHAA COc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)cc1 3463024 IIXJDKZVGQZREN-UHFFFAOYSA-N 434.286 3.993 0 50 IHAA O=C(c1ccco1)N1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 11785703 DLVJBRRVEISXRF-UHFFFAOYSA-N 435.524 3.951 0 50 IHAA COc1cc(/C=C/CN2CCc3c(cnc(C)c3CNC(=O)c3ccco3)C2)ccc1O 12054096 IZGHCNZVKTUCGY-HWKANZROSA-N 433.508 3.699 0 50 IHAA O=C(Cn1cccn1)N1CCC[C@H](COc2ccc(CN3CCc4ccccc4C3)cc2)C1 12207171 RMWXLZXGRBAZJR-QHCPKHFHSA-N 444.579 3.759 0 50 IHAA COc1ccc([C@@H]2C[C@H]3CN(C4Cc5ccccc5C4)C(=O)[C@]34CCCN24)c(OC)c1OC 12453458 HBLPWUFQUNMZIL-JNMBUGSCSA-N 448.563 3.618 0 50 IHAA Cc1cc(C(=O)N2CCC[C@@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]32)nn1C 12454213 XDZCEGRBOWPWMA-APWZRJJASA-N 434.462 3.514 0 50 IHAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 13468481 NZSHAVJSBHJRRK-AWEZNQCLSA-N 434.732 3.895 0 50 IHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC(C)C)cnc2n1Cc1ccccc1 14543778 XJDXZSJRQDVJSF-IBGZPJMESA-N 436.512 3.809 0 50 IHAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)Cc3cn4ccsc4n3)C2)c(C)c1 15067099 AKTWEDNSHGSREY-QGZVFWFLSA-N 440.569 3.913 0 50 IHAA CN1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2Cl)CC1 16189131 USWHUYBVFZWYRX-UHFFFAOYSA-N 438.753 3.872 0 50 IHAA CCN(CC)C[C@H](O)COc1ccc(-c2ccc(OC[C@H](O)CN(CC)CC)cc2)cc1 22289043 DFZZFFIOISDZMR-PSWAGMNNSA-N 444.616 3.517 0 50 IHAA CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccccc1 25691154 XBCAGYLUHKWBLO-DBXWQHBBSA-N 426.513 3.576 0 50 IHAA COc1cc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccc(C)s2)c(OC)cc1Cl 220976522 DUWCUYSWSYIJHP-SFHVURJKSA-N 445.932 3.899 0 50 IHAA CC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239125182 KAWRQJJFUFRVDG-RCTKEMKKSA-N 426.472 3.699 0 50 IHAA CC1CCN(Cc2nc(N3C[C@@H](C(N)=O)CC[C@H]3C)c3c4c(sc3n2)CCC4)CC1 248112037 RDOMOYQTZHFDBA-CVEARBPZSA-N 427.618 3.502 0 50 IHAA CCOC(=O)C1=C(CN2CCC[C@H]2c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1 252457514 NZWQPAWKMUACDJ-GMAHTHKFSA-N 435.524 3.703 0 50 IHAA COc1cccc(-c2ccnc(-n3ncc(C(=O)NCc4csc(C)n4)c3C3CC3)n2)c1 299756130 CRPIKWVCDJSTHL-UHFFFAOYSA-N 446.536 3.910 0 50 IHAA COCCOc1c(Cl)cc(S(=O)(=O)Nc2cnccc2N2CCCC2)cc1Cl 328594012 ILIZHOIJHDRSHY-UHFFFAOYSA-N 446.356 3.815 0 50 IHAA Nc1c(NS(=O)(=O)/C=C/c2ccccc2Cl)cc(Br)cc1C(=O)O 328595982 MHDNUOGBTIXVET-AATRIKPKSA-N 431.695 3.796 0 50 IHAA Cc1cnc(O)n1-c1ccc([C@H](C)NC(=O)N=c2ccn([C@@H](C)c3ccccc3)[nH]2)cc1 2325739128 DTYGVZFFAVZVNS-ROUUACIJSA-N 430.512 3.997 0 50 IHAA COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(Cl)c1Cl 638740 COZGSHLZIUVQGN-QMMMGPOBSA-N 437.732 3.794 0 50 IHAA O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCN(c2ccccc2)CC1 999568 XMBOMYVWTOHSIF-UHFFFAOYSA-N 425.330 3.656 0 50 IHAA Cc1cc(C)nc(N2CCN(c3c4c(nc5c(-c6ccccc6)c(C)nn35)CCC4)CC2)n1 9435286 PHZFWIAQCPLEHI-UHFFFAOYSA-N 439.567 3.927 0 50 IHAA 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VTIPAAYQGLLXNK-HSZRJFAPSA-N 436.552 3.994 0 50 IHAA C[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100284822 PJJUWMMKBOAFBP-SDFHGERASA-N 448.906 3.705 0 50 IHAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(C)cc4)c3)C(=O)[C@@H]21 101875712 SPTFARCWAQRHJU-VOFXCDAESA-N 429.472 3.736 0 50 IHAA CC[C@H]1CN(CC(C)(C)O)[C@H](CC)CN1C(=O)c1cccc(Cn2nc(C)cc2C)c1 170606130 UBLUOPBACAMGHG-PKTZIBPZSA-N 426.605 3.634 0 50 IHAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1NC(=O)CC[C@H]1Cc2ccccc2NC1=O 239351914 AAMMBBSCMOHWGA-RDBAUFEQSA-N 429.561 3.728 0 50 IHAA CC(C)Oc1ccc(NC(=O)N[C@H]2CCCN(c3ccccc3Cl)C2=O)cc1C(N)=O 434669192 GVGZMKZKWNKLBC-KRWDZBQOSA-N 444.919 3.543 0 50 IHAA Cc1ccc(S(=O)(=O)NC[C@@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1 751292138 MNOWSDUDEHYAGD-OAHLLOKOSA-N 427.366 3.742 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)CCCn1c(O)nc2ccccc2c1=O)c1nc2ccccc2[nH]1 886024147 FUDWHBRHYYDKGZ-YCRPNKLZSA-N 433.512 3.662 0 50 IHAA Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCC[C@H]3c3ccc(CN(C)C)cc3)o2)c1C 952977919 AGXASOBUJSJHLT-IBGZPJMESA-N 428.558 3.874 0 50 IHAA O=C(N[C@@H]1CCN(c2c(F)cccc2F)C1=O)N1CCC(c2nc3ccccc3o2)CC1 1319061001 NRNDKKXQJZXVQD-GOSISDBHSA-N 440.450 3.801 0 50 IHAA CN1CCN([C@H]2CCN(CC(c3ccccc3)c3ccccc3)C[C@H]2CCC(=O)O)CC1 1565505836 QBVFCZNZXAUADH-RSXGOPAZSA-N 435.612 3.621 0 50 IHAA O[C@H](c1ccccc1)[C@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)CN1CCCC1 1875258391 OTUNDMOWLGNXPN-RCZVLFRGSA-N 439.563 3.971 0 50 IHAA NC(=O)[C@H](OC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1)C1CCOCC1 1875262870 WOXUHNUYVSWCEZ-RTWAWAEBSA-N 433.957 3.986 0 50 IHAA O=C(N[C@H](CO)c1ccccc1)c1ccc(Cn2cc(-c3ccc4cnccc4c3)nn2)o1 2325861572 UEMHBKLEOXUVBW-HSZRJFAPSA-N 439.475 3.598 0 50 IHAA Fc1ccccc1CNCc1cc2cc3c(cc2nc1N1CCN2CCC[C@H]2C1)OCO3 2356096830 HWFRSCHOSDEHHG-FQEVSTJZSA-N 434.515 3.677 0 50 IHAA COc1ccc(CCNc2ncnc3ccc(I)cc23)cc1OC 955131 MPZWWBDMHXNVGH-UHFFFAOYSA-N 435.265 3.906 0 50 IHAA COc1ccc(C(=S)N2CCOCC2)cc1OS(=O)(=O)c1ccc2ccccc2c1 2813971 HAKZMIZOCQCTRU-UHFFFAOYSA-N 443.546 3.624 0 50 IHAA COc1ccc([C@@H]2N(C(=O)c3ccccc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 9968846 MAEONWVCRHXAAP-HSZRJFAPSA-N 436.533 3.849 0 50 IHAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)c2c(-c4ccccc4)noc2C)CC3)n1 11786878 RWKWPQARDMZODE-OAQYLSRUSA-N 444.535 3.912 0 50 IHAA CSc1ccc2cc(CNCc3cccs3)c(N3CCN(C(C)=O)CC3)nc2c1 11813612 FHZKBXWZCAOYRM-UHFFFAOYSA-N 426.611 3.977 0 50 IHAA COc1cc2nc(N3CCC[C@H](O)C3)c(CNCc3ccsc3)cc2c(OC)c1OC 12028100 KRBJAJNVJBPSLQ-KRWDZBQOSA-N 443.569 3.573 0 50 IHAA COc1ccc(OC)c(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)c1 12099334 DRYCOIABSDQRLK-UHFFFAOYSA-N 446.960 3.751 0 50 IHAA O=C1CC[C@@H](N2CCN(c3nc4ccccc4o3)CC2)CCN1Cc1ccc(F)cc1F 12154825 LOTGPEWDQYAPQI-LJQANCHMSA-N 440.494 3.809 0 50 IHAA COc1ccccc1/C=C/CN1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 12373765 VAGTZIHJUILQTO-KXOMFBTKSA-N 448.611 3.944 0 50 IHAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(F)cccc3F)n2)ccc1C 16651106 BCNRANSFWNMJAF-ZDUSSCGKSA-N 426.423 3.655 0 50 IHAA Cc1nn2c(nnc3c(=O)n(-c4ccc5c(c4)OCO5)ccc32)c1-c1cccc(Cl)c1 20715352 NROVYMDPSJAATP-UHFFFAOYSA-N 431.839 3.786 0 50 IHAA COc1ccc(C2=NN[C@H](c3ccc4c(c3)OCCCO4)[C@@H]2O)c(OCc2ccccc2)c1 25575566 NSCYFZBTMVNIKH-RSXGOPAZSA-N 446.503 3.845 0 50 IHAA CCCOc1ccccc1/C=c1/sc2nc(-c3ccc(Br)cc3)nn2c1=O 33343013 NMVNWQANXLAMAH-SFQUDFHCSA-N 442.338 3.917 0 50 IHAA Cc1ccc(Cl)cc1NC(=O)c1cc2c(=O)[nH]c(=O)n(Cc3ccccc3)c2nc1C 67630870 KYJVZKWTNFAKOA-UHFFFAOYSA-N 434.883 3.656 0 50 IHAA O=C(NC1CC1)c1ccc(NC(=O)c2nnn(-c3ccc(F)cc3)c2C(F)(F)F)cc1 109645132 KMVBRSXVCODIGM-UHFFFAOYSA-N 433.365 3.570 0 50 IHAA CCOc1cc(/C=C/c2ncncc2C(=O)OC)ccc1OCC(=O)Nc1ccccc1 170605413 KSZIIUIOEXNIBF-PKNBQFBNSA-N 433.464 3.850 0 50 IHAA CC(C)[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 252536967 JZKUFBYSZOZQFQ-JOCHJYFZSA-N 432.528 3.626 0 50 IHAA CN1C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c2ccccc2C1=O 495099401 QCEVXNSIQYPSRO-OFNKIYASSA-N 440.503 3.538 0 50 IHAA Cc1noc(-c2ccc(S(=O)(=O)N(C)C[C@H]3CCN(Cc4ccccc4)C3)o2)c1C 1506426702 IOBPCOXSFHMIKB-LJQANCHMSA-N 429.542 3.694 0 50 IHAA Cc1cc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)on1 1875317057 MMVZWAITIAJEAD-NSHDSACASA-N 425.919 3.990 0 50 IHAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1nn(-c2ncccn2)cc1Br 2325708487 HKPSTLIRVLUZPL-IJEWVQPXSA-N 436.354 3.841 0 50 IHAA NCc1nc(-c2ccc(NS(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2)n[nH]1 2325865524 GKPIALZHYNRMJG-UHFFFAOYSA-N 439.472 3.663 0 50 IHAA Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c(C)c1Cl 2778882 NOJMBVPVYJXRLM-SNVBAGLBSA-N 433.965 3.518 0 50 IHAA Cn1cc(CNC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)cn1 2793371 SIUKHKPFHFLSDB-UHFFFAOYSA-N 440.838 3.794 0 50 IHAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCC2 2978456 VRIRNQLMOBLNPE-UHFFFAOYSA-N 448.566 3.948 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)cc1 2997903 XYHNUKJSDFXKMC-QFIPXVFZSA-N 446.459 3.894 0 50 IHAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 4764718 XPJZDZJUQJWXQX-RXVVDRJESA-N 426.513 3.576 0 50 IHAA Cc1cc(C)n(CCNCc2cc(Cl)ccc2OC[C@H](O)CN2CCCCCC2)n1 12759205 WLWCLGXYFLICLR-JOCHJYFZSA-N 435.012 3.559 0 50 IHAA COc1ccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c(OC)c1C 14977592 OWGATTXBIIKCPB-UHFFFAOYSA-N 425.485 3.527 0 50 IHAA CCOc1ccc(CN2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)cc1CO 19334827 QEZATXQQVIOGOE-XMMPIXPASA-N 427.564 3.503 0 50 IHAA Cc1cc(C)c(CN2CCC(N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)CC2)cc1C 55107769 VFYPJBSMZCXCAL-VWLOTQADSA-N 427.633 3.583 0 50 IHAA Cc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1C 100619281 JIDICQFXFCGUHH-CGNZLSCGSA-N 425.525 3.763 0 50 IHAA COC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)c[nH]2)cc1 225547146 FFHNARIXMAWRFO-HXUWFJFHSA-N 425.510 3.779 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O)c1nc2ccccc2[nH]1 252550330 SJJPFWCDFGSICB-ONTRVFCTSA-N 433.512 3.947 0 50 IHAA COc1ccc([C@@H](NC(=O)COC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C2CC2)cc1 748897404 FRMPLVFQUFKQNL-QHCPKHFHSA-N 432.476 3.679 0 50 IHAA C[C@@H]1C(=O)Nc2cc(C(=O)N3CCC(O)(c4ccccc4C(F)(F)F)CC3)ccc2N1C 765623145 QNRHCZHJUQDGQB-CQSZACIVSA-N 447.457 3.606 0 50 IHAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCN(c2ccccc2)CC1 2504256 VSGHWOFSEXIYAP-UHFFFAOYSA-N 441.413 3.971 0 50 IHAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(C(C)C)cc2)CC3)cc1 12098045 YLEUSJNLRWTPIY-UHFFFAOYSA-N 431.584 3.741 0 50 IHAA CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1 12404469 SOFDBWMASHNSBN-UHFFFAOYSA-N 436.512 3.987 0 50 IHAA Cc1cc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)nn1C 12596437 OEWHNMFKHRWKDY-UHFFFAOYSA-N 432.568 3.744 0 50 IHAA Cc1cc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)oc1C 12705095 LVZDXJZYALNHGA-UHFFFAOYSA-N 433.980 3.885 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc(OC)ccc2OC)C1 12718721 POBABNMEGSCIOX-DEOSSOPVSA-N 429.488 3.871 0 50 IHAA CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@H](C)C(=O)NC1CCCC1 16648122 NEDPYYYKESWEAE-CYBMUJFWSA-N 435.981 3.672 0 50 IHAA O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccc(N2CCCCC2)c2nonc12 20607513 TUTUVJFIKKBHAA-UHFFFAOYSA-N 434.422 3.556 0 50 IHAA Cc1cccn2c(CN(C)C[C@H]3CCCCN3C)c(C(=O)N(C)CCc3ccccc3)nc12 22851518 WNFUQIXQHLVNIU-HSZRJFAPSA-N 447.627 3.874 0 50 IHAA Cc1ccccc1C(=O)Nn1ccc2c(cnc3c(-c4ccc(F)cc4)c(C)nn32)c1=O 40397024 DTEXCMIJQDIJAZ-UHFFFAOYSA-N 427.439 3.851 0 50 IHAA Cn1ccc2c(C(=O)N[C@H]3CCN([C@@H](C(=O)OC(C)(C)C)c4ccccc4)C3=O)cccc21 170608627 FSRHMXXJQWOWNX-RBBKRZOGSA-N 447.535 3.592 0 50 IHAA C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H]3Cc4ccccc43)ccc2Cl)C1 170627060 LYIOOPDGRUXPSP-YJBOKZPZSA-N 432.973 3.830 0 50 IHAA CCOCCOCc1cccc(NC(=O)N2C[C@H](CC)N(CC(C)(C)O)C[C@@H]2CC)c1 225426107 MWMKNYZIZPTRMX-VXKWHMMOSA-N 435.609 3.717 0 50 IHAA COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3ccccc3Nc3ccccc3)C2=O)c1 225488931 YBQZJDPYJIQZCS-XMMPIXPASA-N 430.464 3.551 0 50 IHAA Cc1c(C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)cnn1-c1ccc(Br)cc1 230203358 ZENVVZXTOQNRNR-UZLBHIALSA-N 431.378 3.938 0 50 IHAA biogenic C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5)C4)c3)C(=O)[C@H]2C1 239235722 WOJFIYOWTOKWHS-CTOYSFNJSA-N 446.503 3.571 0 50 IHAA C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O 242522386 IQDIERHFZVCNRZ-HXVYFPRRSA-N 429.645 3.886 0 50 IHAA biogenic CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@H]4[C@H]4C[C@]32C(=O)O4)OCCO6)OCCO1 253499970 SPCOYRJFXKKGPF-FPEPEGINSA-N 432.557 3.667 0 50 IHAA biogenic CC1(OC(=O)C(=O)OC2(C)CC(C)(C)[N+](=O)C(C)(C)C2)CC(C)(C)N(O)C(C)(C)C1 526065432 XYOCNWNXDWOZKJ-UHFFFAOYSA-N 427.562 3.762 0 50 IHAA COc1ccc(NC2(C(=O)N3CCC([C@H](C)N4CCN(C)CC4)CC3)CCCCC2)cc1 1506424610 BCJYKCFMTLMLMV-NRFANRHFSA-N 442.648 3.685 0 50 IHAA CC(=O)N1CCc2cc(NC(=O)CN3CCC[C@@H](c4nc5c(s4)CCCC5)C3)ccc21 2325744364 FFBOCFVYQMASPQ-GOSISDBHSA-N 438.597 3.749 0 50 IHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)Oc1ccc(Br)cc1 1116080 YNBMXCUQCBYKHQ-NSHDSACASA-N 438.274 3.659 0 50 IHAA O=C(c1ccc(OC[C@@H]2CCCO2)c(Br)c1)N1CCN(c2ccccc2)CC1 10011961 SGZAJIWAYBBKKA-IBGZPJMESA-N 445.357 3.969 0 50 IHAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@@H](NC(C)=O)C(C)C)CC1 12373482 ABUDHPVQSGIXFC-DEOSSOPVSA-N 431.621 3.553 0 50 IHAA COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)CC(C)C)cc3)CC2)c1 12382101 IXAUWBQFEWPVGB-UHFFFAOYSA-N 425.529 3.651 0 50 IHAA CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)[C@H](C)Oc3ccccc3)C2)cs1 12451335 NMOWXNDHJBCBLP-UEXGIBASSA-N 440.565 3.871 0 50 IHAA O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccc2c(c1)OCCO2 13152843 BVVFWWXTESFZSD-UHFFFAOYSA-N 429.242 3.625 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc(Cl)cc1 13615235 BYGVXSJBCSSPQT-UHFFFAOYSA-N 433.382 3.668 0 50 IHAA O=C(C1CCOCC1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CC2)C1 14986491 GMCAULGOXRWWJY-NQIIRXRSSA-N 430.976 3.638 0 50 IHAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ocnc2C)CC1 20451622 ZWNWVYULSVFELY-QHCPKHFHSA-N 435.572 3.620 0 50 IHAA Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(C(=O)Cc3ccccc3)CC2)CC1 22478734 CPTVSBOUWJMYHC-UHFFFAOYSA-N 439.987 3.778 0 50 IHAA O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccc2nsnc2c1 22752344 YTBZKDXTTZHOQC-UHFFFAOYSA-N 436.368 3.754 0 50 IHAA Cc1cccc(Nc2ccc(N3CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)nn2)n1 67621622 CNLCNFDXMFPNGH-UHFFFAOYSA-N 425.443 3.556 0 50 IHAA CCOc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C(C)C)c1 170619455 QBSISUPIMBPJRN-NRFANRHFSA-N 429.542 3.791 0 50 IHAA C[C@H](CCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)c(CN2CCOCC2)c1 225483972 BFAAVESLEJLEOG-MRXNPFEDSA-N 427.932 3.659 0 50 IHAA O=C(c1ccc(F)cc1Cl)N1CCN(C[C@@H]2CN(Cc3ccccc3)CCCO2)CC1 225676095 UNSVWGFVOXYZJV-OAQYLSRUSA-N 445.966 3.528 0 50 IHAA Cc1ccn2cc(C(=O)O[C@H]3CCCC[C@@H]3OC(=O)c3cn4ccc(C)cc4n3)nc2c1 253428972 BOWUWKZKWHRDTR-PMACEKPBSA-N 432.480 3.924 0 50 IHAA COc1cc([C@@H](CC(=O)Nc2ccc(F)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471761 ZCHPPASPAROHJN-MRXNPFEDSA-N 441.411 3.691 0 50 IHAA COc1ccc2c(C)nc(N3CCC(NCC[C@H]4COc5ccccc5O4)CC3)nc2c1 299759869 OIBMKOUXDFXDNJ-FQEVSTJZSA-N 434.540 3.735 0 50 IHAA CS(=O)(=O)c1cccc([C@@H](NCc2nnc3n2CCCCC3)c2ccc(F)c(F)c2)c1 491357391 YVBJSECJZWMUCS-JOCHJYFZSA-N 446.523 3.565 0 50 IHAA COc1ccc(C(=O)OCc2nnnn2-c2ccc(C(F)(F)F)cc2)c(OC(C)C)c1 789214244 BDZDIWIIZLTKHF-UHFFFAOYSA-N 436.390 3.834 0 50 IHAA COc1ccccc1-c1nc(CN2CCC(OC)(C(=O)NC3CCCC3)CC2)c(C)o1 1857707951 BDSVGXGIZZBWTP-UHFFFAOYSA-N 427.545 3.698 0 50 IHAA CCOc1ccc2nc(N3C[C@@H](C(=O)NC4(Cc5ccccc5)CC4)CC3=O)sc2c1 1857733902 DZTPFDIZIQVAQC-KRWDZBQOSA-N 435.549 3.939 0 50 IHAA O=C(N[C@H]1COc2c1ccc(Cl)c2Cl)[C@@H]1CCc2nnc(-c3ccc(O)cc3)n2C1 1875391859 MFAUGOBLJDFGLL-WBMJQRKESA-N 445.306 3.770 0 50 IHAA O=C(N=c1ccn(Cc2ccncc2)[nH]1)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 2325704973 ZXTFFZACETVUHN-UHFFFAOYSA-N 437.503 3.594 0 50 IHAA Cc1ccc(C(=O)N2CCC([S@@](C)(=O)=NC(=O)[C@@H](C)C3CCC3)CC2)c(C2CC2)n1 2332239166 ZGLSYPHBQXVYBK-BEIWTESXSA-N 431.602 3.933 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)o1 672620 ORBGYVKKSPSPGR-UHFFFAOYSA-N 427.320 3.859 0 50 IHAA CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1CC 1124467 VEWAQNRVKSWGAH-UHFFFAOYSA-N 437.569 3.830 0 50 IHAA FC(F)(F)COc1nc(N2CCNCC2)nc(N(c2ccccc2)c2ccccc2)n1 8435316 GVARBTZTWONXQT-UHFFFAOYSA-N 430.434 3.692 0 50 IHAA O=C(Nc1cccc(N2CCNC2=O)c1)[C@H]1CC12CCN(CCCc1ccccc1)CC2 11782738 MKGLWPOBQLQVPJ-HSZRJFAPSA-N 432.568 3.890 0 50 IHAA CCOC(=O)[C@H]1CCCCN1C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1 11908915 SCHRHEKRZNRAPT-HSZRJFAPSA-N 427.589 3.745 0 50 IHAA CC(C)NC(=O)c1cn(CC[C@@H]2CCCCN2C(=O)c2ccc(C(C)(C)C)cc2)nn1 12078998 JEUJXKLEZGKXBQ-FQEVSTJZSA-N 425.577 3.799 0 50 IHAA Cc1ccc(-c2c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(C)c(C)c2)cc1 12461922 WJWIFXWKPOIQCR-UHFFFAOYSA-N 427.508 3.576 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2oc(C)cc2C)C1 12717153 VITGPKSTPFKFFO-OAQYLSRUSA-N 427.589 3.821 0 50 IHAA CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1S[C@H](C)C(=O)NC(C)(C)C 13956526 JZMMCAHBJRCYAK-CYBMUJFWSA-N 437.997 3.918 0 50 IHAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H](C)c2ccc(F)cc2)c1=O 14955746 OMTBPACFFVFJQA-KRWDZBQOSA-N 435.499 3.665 0 50 IHAA Cc1nn(C)c(C)c1CCC(=O)NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1 14998999 NMQULLDZOGPWRM-HSZRJFAPSA-N 438.597 3.783 0 50 IHAA CCOC(CCn1c(SCC(=O)N2CCCCCC2)nc2ccccc2c1=O)OCC 16265119 JNQAGABXSKDSGC-UHFFFAOYSA-N 447.601 3.680 0 50 IHAA COCCn1c(CN(C)Cc2cccc3cnccc23)cnc1S(=O)(=O)CC(C)(C)C 55166460 PQNGHHZOVBFKOT-UHFFFAOYSA-N 444.601 3.530 0 50 IHAA O=C(NCCc1ccn(-c2ccccc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1 493972097 REBRTNQVORIKLM-UHFFFAOYSA-N 427.386 3.914 0 50 IHAA Cc1ccc(-n2nc(C(F)F)nc2[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 1875348627 XEFUVJOVSRXVHT-AWEZNQCLSA-N 426.423 3.805 0 50 IHAA COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 1198425 XCUMMKBRJQCJGN-UHFFFAOYSA-N 442.512 3.654 0 50 IHAA CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 1422141 JRAFBWGZIKTGRK-FQEVSTJZSA-N 426.494 3.687 0 50 IHAA COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1 1442522 FXLLGOWOOJQUAU-OAQYLSRUSA-N 446.532 3.621 0 50 IHAA CCOc1ccccc1C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 2694982 FKVCNDWYCHESJD-UHFFFAOYSA-N 431.539 3.732 0 50 IHAA FC(F)(F)c1cc(C2CC2)n(Cc2nnc(S)n2-c2cnn(Cc3ccccc3)c2)n1 2808681 QWLYODFTVPCRGM-UHFFFAOYSA-N 445.474 3.942 0 50 IHAA O=C(CC[C@H]1CCCN(Cc2cnc(N3CCOCC3)s2)C1)Nc1ccccc1F 11813386 FVGCWRDIYGIUMS-QGZVFWFLSA-N 432.565 3.750 0 50 IHAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N[C@H](CC(C)C)C(=O)O)cc1 12382139 MPZONDYNWUDGDA-UMSHPIDHSA-N 444.915 3.735 0 50 IHAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2CC(C)C 14745441 VVTDQVXUMFLCGJ-CQSZACIVSA-N 428.489 3.771 0 50 IHAA CSCC[C@H](NC(C)=O)C(=O)NC[C@@H]1Cc2cc(-c3ccc(C)c(F)c3)cc(F)c2O1 14970003 BJALQMGUGGZMML-RXVVDRJESA-N 448.535 3.618 0 50 IHAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)COc1ccccc1 15075306 WEPSWFZGBPFCAX-OAQYLSRUSA-N 427.564 3.507 0 50 IHAA Cc1ncsc1CCC(=O)N1CCC(CCC(=O)Nc2ccc3c(c2)OCCO3)CC1 15078750 ABLXPXWXTPSCHA-UHFFFAOYSA-N 443.569 3.813 0 50 IHAA COc1ccccc1C(=O)N1CCN(Cc2nc(-c3ccc(F)cc3F)oc2C)CC1 19220870 KSEGNKVLSCBZTG-UHFFFAOYSA-N 427.451 3.895 0 50 IHAA C[C@@H](C(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21)c1n[nH]c(=O)c2ccccc12 23130688 BZSQTBQJVCZHEW-HGHGUNKESA-N 436.581 3.601 0 50 IHAA CCn1nc(C)c(CNCc2ccccc2OC[C@@H](O)CN2CCc3ccccc3C2)c1C 23214365 UCDDAZQQPPCDFQ-VWLOTQADSA-N 448.611 3.608 0 50 IHAA CC(C)N1CCC(N2CCN(Cc3nc(-c4ccccc4)cs3)C[C@H]2CCO)CC1 104439595 JCYQSDAEJATOLS-JOCHJYFZSA-N 428.646 3.552 0 50 IHAA Cc1c(OCC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)ccc2c3c(c(=O)oc12)CCCC3 170613429 AKTPBSFLMVSNAN-GCJKJVERSA-N 438.568 3.740 0 50 IHAA O=C(O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCN(c2ccccc2)CC1 299792751 FTUOUHPPUVRGNQ-UHFFFAOYSA-N 446.503 3.868 0 50 IHAA C[C@H]1[C@@H](NC(=O)c2ccc(-c3nnc(S)o3)cc2)[C@H](C)CCN1C(=O)OC(C)(C)C 328592893 FEDHSCWQCBKDEV-WWGRRREGSA-N 432.546 3.789 0 50 IHAA N=c1nn[nH]n1-c1cccc(C(=O)N2CCC(CCc3cccc(C(F)(F)F)c3)CC2)c1 1464329616 KDTOHMKMFGRWRA-UHFFFAOYSA-N 444.461 3.579 0 50 IHAA O=C(C1=Cc2ccccc2O[C@H]1C(F)(F)F)N1CCCN(C(=O)c2ccc(F)cc2)CC1 1464864704 XITSMEIKHYAZKB-HXUWFJFHSA-N 448.416 3.907 0 50 IHAA OC[C@]12CN(Cc3ccc(-c4ccccc4Cl)o3)C[C@H]1CN(Cc1ccns1)C2 1772712350 PXGIPVGLOKVZKM-KSFYIVLOSA-N 429.973 3.983 0 50 IHAA CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(C(=O)N[C@@H]1CCN(c3ccccn3)C1)CC2 2325874460 NIBCMBXSISBKDB-HXUWFJFHSA-N 437.544 3.775 0 50 IHAA CC1(C)C(=O)N[C@@H]2CC[C@@H](C(=O)NCc3cccc(NC(=O)Nc4ccccc4)c3)C[C@H]21 2325878033 CEQSFZSAZKHMNX-DUXKGJEZSA-N 434.540 3.888 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(C)cc2)cc1 1154932 AQQAAXKIOJTREQ-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA CN(C)c1ncc(CN2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)s1 12026772 KIMQZCDXISRZMC-UHFFFAOYSA-N 430.574 3.611 0 50 IHAA CCCOc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)c1 12291662 IVOIDBVVNSDLPP-WFXMLNOXSA-N 436.430 3.888 0 50 IHAA COc1ccc(F)c(CN2CCC[C@@H](CNS(=O)(=O)c3cccc4cccnc34)C2)c1 12373033 YBYTZWUFGGJAOD-KRWDZBQOSA-N 443.544 3.573 0 50 IHAA CCn1nc(C)cc1C(=O)N(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 12476675 RRFOGELBMGAFMJ-QFIPXVFZSA-N 429.653 3.794 0 50 IHAA O=C1CN(Cc2nc3ccccc3[nH]2)C[C@@H](OCc2ccncc2)CN1C1CCCCC1 14538376 KGFHZBKZGJHQCO-OAQYLSRUSA-N 433.556 3.520 0 50 IHAA Cc1cnc(-n2ncc(C(=O)N[C@H](C)CO)c2-c2cccs2)nc1-c1ccc(F)cc1 14989539 RAFSITDHRIYNKH-CQSZACIVSA-N 437.500 3.616 0 50 IHAA Cc1cc(F)ccc1NC(=O)Cn1nc(-c2ccc(C)c(NC(=O)C(C)C)c2)ccc1=O 16625221 BTXRTLNVVTUUCY-UHFFFAOYSA-N 436.487 3.899 0 50 IHAA Nc1nc(CSc2nnnn2-c2ccccc2)nc(Nc2ccc3ccccc3c2)n1 17195333 VMXVOOYSURCIKR-UHFFFAOYSA-N 427.497 3.619 0 50 IHAA COc1ccc(CN2CCN(Cc3cnn(-c4ccccc4)c3)C[C@H]2CCO)c(C)c1C 104453122 IXTPRDXDGMZNLX-RUZDIDTESA-N 434.584 3.567 0 50 IHAA COc1ccc(-c2nc(C)c(C(=O)N[C@H](Cc3ccccc3)C(=O)O)s2)cc1OC 206656350 CQXQEPVLEBEFFL-MRXNPFEDSA-N 426.494 3.561 0 50 IHAA O=C([C@@H]1C[C@H]1c1ccc2ccccc2c1)N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 494067089 UZLFHWHVWJORQE-JIMJEQGWSA-N 439.559 3.893 0 50 IHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@@H]1CCc2cccc(O)c21 1875288242 TYIBWLPVDUQWLM-FUHWJXTLSA-N 440.507 3.530 0 50 IHAA NC(=O)c1ncn2c(-c3ccccc3)cc(C(=O)Nc3cccc(Br)c3)nc12 1875350769 ZWSOMYPPDLOLMQ-UHFFFAOYSA-N 436.269 3.510 0 50 IHAA Cc1ccc(C(=O)c2ccccc2C(=O)NCc2cc3c(nc2O)CCN(C)C3)cc1C 1875350878 DHDQABABTUBOOV-UHFFFAOYSA-N 429.520 3.553 0 50 IHAA CNc1cncc(C(=O)N2CC[C@@H]([C@H]3CCCCN3C(=O)c3ccc4cccnc4c3)C2)c1 1875359654 LSPOTNOFOBIORP-HYBUGGRVSA-N 443.551 3.829 0 50 IHAA O=C(Nc1ccccc1)Nc1ccc(C(=O)N[C@H]2c3cccc(O)c3C[C@@H]2C(=O)O)cc1 2325821013 UCQXDGPOPJQAQB-FPOVZHCZSA-N 431.448 3.764 0 50 IHAA O=C(N/C(=C/c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccccc1Br 1165554 LMZMGRNMTJHTDB-QGOAFFKASA-N 449.732 3.732 0 50 IHAA COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2852739 FGKMMSHCLQNPBQ-KRWDZBQOSA-N 442.512 3.907 0 50 IHAA CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)n1 2860451 XIXZBGDWIZFXMX-UHFFFAOYSA-N 428.949 3.934 0 50 IHAA COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(O)c2)ccc1OC(C)=O 3180150 WATOSJJOGVDABA-BKUYFWCQSA-N 446.459 3.736 0 50 IHAA biogenic Cc1ccc(NC(=O)CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c(Cl)c1 8594351 LUVDJIXCAATXDB-UHFFFAOYSA-N 435.977 3.656 0 50 IHAA Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NCc3ccco3)c2C)cc1 11024156 MGFPGIPVLHDUPK-UHFFFAOYSA-N 448.566 3.508 0 50 IHAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 11878241 PZOKTZQFXBHUKG-HXUWFJFHSA-N 442.519 3.850 0 50 IHAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2ccccc2-n2cccn2)C3)n1 12029645 DSIDSZHJZMODJJ-LJQANCHMSA-N 443.482 3.819 0 50 IHAA COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)ccc1OC[C@@H](O)CN1CCCC1 12590164 XGPAIHSDWDARSC-DEOSSOPVSA-N 440.559 3.959 0 50 IHAA CCOC(=O)c1nn(CC2CC2)c2c1CN(C(=O)[C@@H](C)Oc1ccc(Cl)cc1C)CC2 14732873 LSANAAQMGNMETH-OAHLLOKOSA-N 445.947 3.784 0 50 IHAA CCn1c(=O)n(CC)c2cc(NS(=O)(=O)c3ccc(C)cc3)c(Br)cc21 16426050 BOIUFDYWDBPFEU-UHFFFAOYSA-N 438.347 3.715 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(Cc3ccc(OC)c(C)c3OC)C2)CC1 19227144 QKYJEHJWRMHQLK-QFIPXVFZSA-N 439.600 3.807 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 59560281 WVULKSPCQVQLCU-IYCFNXDBSA-N 449.632 3.594 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1)N1CCN(c2ccccn2)CC1 199289697 KBVAMPFTOJUTIJ-FQEVSTJZSA-N 445.567 3.544 0 50 IHAA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2ccc(OCCO)cc2)C[C@]1(C)CO 249687026 HCFGFXFVKAAHLI-TUACAJSNSA-N 432.992 3.635 0 50 IHAA CC[C@H](C)C(=O)C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2SC)C1 299760736 OUHRKGFRBNKZDG-HNNXBMFYSA-N 439.581 3.542 0 50 IHAA CCOc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2Cl)cc1OCC 1775973281 OTIYUAIAVLSLFQ-IBGZPJMESA-N 430.932 3.945 0 50 IHAA Cc1ncc(C(=O)NC[C@H](c2c(F)cccc2F)N2C[C@H](C)O[C@H](C)C2)c(C2CC2)n1 1875258951 WQOTUNRLDRYTSQ-LAPQFRIASA-N 430.499 3.521 0 50 IHAA COCc1ccc(C(=O)N=[S@]2(=O)CCCN(C(=O)C(C3CCC3)C3CCC3)CC2)cc1 2332238932 QHBWHOAGOBICCU-HKBQPEDESA-N 446.613 3.890 0 50 IHAA O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c1 1092774 KKYNKODKLQCKFG-UHFFFAOYSA-N 436.489 3.779 0 50 IHAA CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)cc1 1157830 DSAKOFGTSJXWKA-ZDUSSCGKSA-N 430.448 3.897 0 50 IHAA Cc1nn(C)c(C)c1NC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1 2782309 IFAHDRQLPOOLRH-UHFFFAOYSA-N 434.260 3.921 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(Nc2nc3ccc(Cl)cc3n3cnnc23)cc1 2875182 MFXRNURAAFTLHU-UHFFFAOYSA-N 430.921 3.705 0 50 IHAA O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccccc1F 2877202 JTXMABDXBKUDOZ-UHFFFAOYSA-N 440.496 3.985 0 50 IHAA COc1ccc(CCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 2982426 RZERIIGUJQMDCO-UHFFFAOYSA-N 438.549 3.634 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc2c1CCCC2 3285528 SQVVLISXNDUVLY-UHFFFAOYSA-N 444.538 3.979 0 50 IHAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1 9310012 KPGOMGUIEGLFAP-UHFFFAOYSA-N 428.418 3.740 0 50 IHAA O=S(=O)(Cc1ccccc1)NC[C@@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1 11933017 CYMWACIKCKHKLK-FQEVSTJZSA-N 430.618 3.789 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)NCc4cccnc4)c(C)c23)c1 12247469 AORDNSWTXFKSDQ-UHFFFAOYSA-N 433.537 3.988 0 50 IHAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(CCCc1ccccc1)C2 14752210 HWYSNLLBPUHYBH-UHFFFAOYSA-N 431.584 3.855 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1/C=C\c1ccccc1 19912870 MIRIQQBJBUKFJZ-ATRCTELGSA-N 448.519 3.603 0 50 IHAA Cc1ccc(-c2cccc(CN3CCN(C4CCN(C(C)C)CC4)[C@@H](CCO)C3)c2)o1 20777848 HBFFOUINZDPCHX-VWLOTQADSA-N 425.617 3.996 0 50 IHAA COc1cccc(C(=O)Nc2cnn(C[C@@H]3CCCCN3C(=O)c3cccc(OC)c3)c2)c1 170611343 UTHYNAXWPDEFJR-NRFANRHFSA-N 448.523 3.848 0 50 IHAA Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)[nH]n1 170658275 QPUVGNQIRANJMR-UHFFFAOYSA-N 436.287 3.647 0 50 IHAA CO[C@@H]1C[C@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)CCCOc2ccc(F)cc2F)C1 170682973 UJWSFBBTPCUMGX-YLJYHZDGSA-N 442.466 3.898 0 50 IHAA COc1ccc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)cc(C)oc2=O)cc1 253470801 FFZVLKHBNLCLGY-HXUWFJFHSA-N 425.456 3.682 0 50 IHAA O=C(Nc1ccc(-c2noc(C(F)F)n2)cc1)c1ccc(CN2C(=O)CCC2=O)cc1 253630142 NAJKGXJOFJBFQW-UHFFFAOYSA-N 426.379 3.576 0 50 IHAA COc1ccc([C@@H]2Cn3nnc(C(=O)Nc4ccc(Br)cc4)c3CO2)cc1 263617087 MADBYCIUJLFAAX-KRWDZBQOSA-N 429.274 3.573 0 50 IHAA CCOC(=O)[C@@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1C(=O)OC 951726556 BFAXUWOZMRIINB-XMMPIXPASA-N 435.480 3.823 0 50 IHAA C[C@@H]1CN(Cc2cccc(CNc3ncnc4c3cnn4-c3ccccc3F)c2)CCO1 1875307642 HHGGBBPTDBCCPG-QGZVFWFLSA-N 432.503 3.787 0 50 IHAA O=C(N[C@H](CNC(=O)[C@H]1CCCc2c[nH]nc21)c1ccc2ccccc2c1)c1cccnc1 1875360580 IXIROEVPHWXOEH-XZOQPEGZSA-N 439.519 3.665 0 50 IHAA Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)cc1 955598 VZOIFSHVAIVKFP-UHFFFAOYSA-N 432.505 3.966 0 50 IHAA O=C(CCc1nc2ccccc2[nH]c1=O)OCc1cccc(C(=O)Oc2ccccc2)c1 1124364 TUGUEEFSAJKFRE-UHFFFAOYSA-N 428.444 3.818 0 50 IHAA Cn1c(=O)c2c(nc(Oc3ccc(F)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 1181703 WYJMBEWFROQMLX-UHFFFAOYSA-N 449.269 3.720 0 50 IHAA O=C1N(c2ccccc2Cl)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 8741959 SILXTCBIXUXNEX-JKSUJKDBSA-N 441.734 3.715 0 50 IHAA O=C1CC[C@@H](C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)CN1Cc1ccccn1 11665441 QIKVWVDMPBEZGA-QGZVFWFLSA-N 427.932 3.544 0 50 IHAA Cc1cc(C)nc(-c2cccc3c2O[C@@H](CNC(=O)c2cccc(N4CCCC4=O)c2)C3)n1 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3.947 0 50 IHAA CN(C[C@@H]1OCCN(C)[C@H]1c1ccccc1)C(=O)CCc1ccc(Br)cc1 328592416 YLESNUYBTYSRJS-UNMCSNQZSA-N 431.374 3.912 0 50 IHAA COc1ccc(C2(CNC(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)CCOCC2)cc1 334162743 YTKHGYZEFIRJMX-HSZRJFAPSA-N 436.552 3.540 0 50 IHAA CC(C)[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)c1nc2ccccc2n1C(C)C 409413006 LWJKEIDPOGVZNG-XMMPIXPASA-N 435.572 3.956 0 50 IHAA O=C1NCCc2c1sc1ccc(C(=O)N3CCC[C@H]3c3nc(-c4ccccn4)no3)cc21 952982661 ZVTHXMRWEOCZLO-KRWDZBQOSA-N 445.504 3.610 0 50 IHAA Cc1ccc2c(C(=O)N3CCN(c4nc(C(C)C)cc(C(F)(F)F)n4)CC3)cnn2c1 1772709863 NKHHJYAZXZDXQW-UHFFFAOYSA-N 432.450 3.537 0 50 IHAA COC(=O)c1c(NC(=O)c2cccc(Br)c2)sc(C(=O)N(C)C)c1C 671246 QWTSXOUGGAQLCY-UHFFFAOYSA-N 425.304 3.560 0 50 IHAA CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 881870 YSIQEQHYFLEZKN-UHFFFAOYSA-N 436.331 3.933 0 50 IHAA COc1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 1174784 OBXOCAHLMOTMRQ-UHFFFAOYSA-N 444.940 3.860 0 50 IHAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl 2706997 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COC(=O)c1ccc(-c2noc(CN3CCC[C@@H](C(=O)CCc4ccccc4)C3)n2)cc1 14963724 KAGCAIYUVXRWTF-OAQYLSRUSA-N 433.508 3.937 0 50 IHAA CC(C)Cc1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)cc1 14995158 LMGUCYHDTYQCQS-UHFFFAOYSA-N 449.574 3.647 0 50 IHAA COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)s1 16973009 MLWQZKIZGUAEHX-UHFFFAOYSA-N 442.522 3.732 0 50 IHAA CCOC(=O)C[C@H](CC(C)C)NC(=O)c1cc(COc2cccc3cnccc23)on1 20500988 JEFZAPDYQVPVIT-KRWDZBQOSA-N 425.485 3.900 0 50 IHAA COC(=O)c1sc2nc(CN(C)[C@H]3CCOC3)ccc2c1NC(=O)c1cccc(C)c1 64045049 BXQLQEJMPATKTJ-KRWDZBQOSA-N 439.537 3.864 0 50 IHAA C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)C(=O)N1CCCCC1 170623150 HKQNLLOJVBWHCH-INIZCTEOSA-N 428.964 3.925 0 50 IHAA O=C(O)[C@@H]1CN(C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)CC12CCOCC2 1857689166 HQGODJKMIQHARL-AWEZNQCLSA-N 440.443 3.782 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1 982868 JKSWRUPLPPJGJD-UHFFFAOYSA-N 436.961 3.993 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)c1ccccc1Br 1067510 ANPMBDJOFOWVEI-UHFFFAOYSA-N 438.328 3.959 0 50 IHAA CC(C)(C)Nc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCOCC2)n1 1097575 CZQGOSPNQKDCCR-UHFFFAOYSA-N 428.871 3.830 0 50 IHAA CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1 1196485 WVFVXQDJWBGWFE-UHFFFAOYSA-N 440.344 3.561 0 50 IHAA CC(C)C(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)C(C)C 2994722 LXROLWSDFSXWFJ-UHFFFAOYSA-N 428.904 3.922 0 50 IHAA Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccncc3)c(C)cc2C)cc1 4149973 JUXUSTVASYATQN-UHFFFAOYSA-N 445.566 3.633 0 50 IHAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@H]2CCOC2)CC1 11880970 DCFRLOKRJOTHID-SIKLNZKXSA-N 444.572 3.846 0 50 IHAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N(C)Cc2nccs2)C3)c1 11881691 GUIBWOCTEGFOLX-AWEZNQCLSA-N 440.550 3.564 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)N4CCSCC4)c(C)c23)c1 11973702 ZKBYJLWHBXRFJE-UHFFFAOYSA-N 428.583 3.852 0 50 IHAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)CCc1cnn(C)c1 11997480 IXGOJILJXUFOCB-UHFFFAOYSA-N 436.522 3.785 0 50 IHAA CN1CCCC[C@H]1C(=O)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 12247406 KFGIZQGJFRIANI-QHCPKHFHSA-N 431.584 3.864 0 50 IHAA O=C(NC1CCCC1)c1ccc(N2CCC(NC[C@H]3COc4ccccc4O3)CC2)cc1 12452462 IUZAMOPHBFRFIH-QHCPKHFHSA-N 435.568 3.757 0 50 IHAA COCc1c(C(=O)N(C)Cc2cccc(OC)c2)cnn1-c1nccc(-c2cccs2)n1 12457403 DDHLCFZHOHTKFC-UHFFFAOYSA-N 449.536 3.818 0 50 IHAA CCN(CC)C[C@H](O)COc1cc(CN(C)Cc2nc3ccccc3o2)ccc1OC 12594951 FQYFHTXPKUUCLB-IBGZPJMESA-N 427.545 3.550 0 50 IHAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2nc3n(n2)[C@H](C(F)F)C[C@@H](C)N3)c1C 13124660 NVXPFZDIDLVPDC-WBMJQRKESA-N 429.475 3.711 0 50 IHAA COCCN[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 14975798 FUGOGFDXOLXVDE-OAHLLOKOSA-N 425.579 3.814 0 50 IHAA CCOc1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)cc1 15968032 XSRHCMBLTJETMV-UHFFFAOYSA-N 429.473 3.515 0 50 IHAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2F)CC1 16275524 QMDUKSVJZKNZLR-UHFFFAOYSA-N 445.494 3.704 0 50 IHAA COc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC 19549533 BFVVDCGPOOSPOR-UHFFFAOYSA-N 438.446 3.689 0 50 IHAA CC(C)(C)OC(=O)Oc1cc(I)cnc1I 35270452 WMVJULQDZSDXLS-UHFFFAOYSA-N 447.010 3.605 0 50 IHAA in-vitro CC(C)[C@@H](NC(=O)Cn1nc(-c2ccccc2Cl)ccc1=O)c1nc2ccccc2[nH]1 223236911 YLXCFHVEMNHLDF-JOCHJYFZSA-N 435.915 3.954 0 50 IHAA O=C(COc1ccccc1OCC(F)(F)F)NCc1noc(-c2ccccc2F)n1 225735206 UPSSBQBXRUXAEZ-UHFFFAOYSA-N 425.338 3.512 0 50 IHAA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253495724 OTNAVSJAMNLXPF-ZPGBLRTNSA-N 432.557 3.744 0 50 IHAA O=C(NCCn1ccnc1)[C@@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2 299795750 NFJFPBYWGDUISC-GOTSBHOMSA-N 434.584 3.602 0 50 IHAA O=C(/C=C/c1cccs1)N1CC[C@@H]2[C@H](CCCN2C(=O)c2onc3c2CCCC3)C1 827967657 CSDYROJWSIASRQ-CWYMVJMUSA-N 425.554 3.781 0 50 IHAA CC1(C)CCc2nc(O)c(C(=O)N3CCC(c4nc(-c5ccccn5)no4)CC3)cc2C1 1319347293 RWLVXKCGIWQMMD-UHFFFAOYSA-N 433.512 3.767 0 50 IHAA COCCc1noc(CN2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)n1 1857705370 DUUCUHBLLLMGOJ-JOCHJYFZSA-N 442.604 3.720 0 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O=C(NCc1ccc(F)cc1F)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12279530 GIMDBUGJNJGYDO-UHFFFAOYSA-N 443.494 3.798 0 50 IHAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCCC[C@@H]1c1ccccn1 12448772 RYCIXSWJWXMUOJ-JOCHJYFZSA-N 430.468 3.597 0 50 IHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14543390 UMYLRAGVAZXJNA-UHFFFAOYSA-N 445.567 3.814 0 50 IHAA c1cc([C@H]2CCCN(Cc3ccc4c(c3)OCO4)C2)nc(SCCN2CCCC2)n1 14985216 JWGUXHCSDGHZCA-IBGZPJMESA-N 426.586 3.773 0 50 IHAA COc1cccc([C@@H](C)NC(=O)c2cn(CC3CCCCC3)cc(C(=O)N(C)C)c2=O)c1 14993346 IQYYQWCVXVNFTP-QGZVFWFLSA-N 439.556 3.630 0 50 IHAA O=C1CCC(CCC(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)=NN1 15074495 IOIGBTFIZAWYRJ-IBGZPJMESA-N 433.508 3.946 0 50 IHAA COc1ccccc1CN1CCN([C@H]2CCC(=O)N(Cc3ccc(F)cc3F)CC2)CC1 23338633 OHPUWWUGECQOEN-QFIPXVFZSA-N 443.538 3.672 0 50 IHAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758952 LYCMEDDDUJGRAU-QHCPKHFHSA-N 444.535 3.954 0 50 IHAA CCOc1c(Cl)cc(C(=O)N2C[C@H](CC)N(CC(C)(C)O)C[C@@H]2CC)cc1OC 225398455 HHMJEINRTCKCGO-IRXDYDNUSA-N 426.985 3.833 0 50 IHAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 225500740 GVZKTEGYBIZGFB-DEOSSOPVSA-N 449.501 3.780 0 50 IHAA C[C@H](OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 239231220 VDRFPLUIQRTPGT-XTQMNVKFSA-N 441.483 3.672 0 50 IHAA O=C(N[C@H]1CCCN(C(=O)c2ccccc2Cn2cncn2)C1)c1ccc2ccccc2c1 446632369 SSSYVTVXKLVYHE-QHCPKHFHSA-N 439.519 3.514 0 50 IHAA CCOC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 919748138 XOHUKYLOHPHGRZ-KRWDZBQOSA-N 445.541 3.603 0 50 IHAA CCc1nc(CN2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)no1 1857688848 LYTVIOJPEIGQRM-HXUWFJFHSA-N 426.561 3.621 0 50 IHAA Cc1nn(CCO)cc1CN1CCC2(CC1)OCCc1cc(-c3ccc(O)cc3)sc12 1857720353 QCTFRVDRDVFOOX-UHFFFAOYSA-N 439.581 3.682 0 50 IHAA Cc1ccc(CCN(C[C@@H]2CCCO2)C(=O)N[C@H]2CCN(C(=O)Cc3ccccc3)C2)cc1 1875254183 RASVPZKQOKFJAY-DQEYMECFSA-N 449.595 3.572 0 50 IHAA COc1ccc(NC(=O)C2(NC(=O)[C@@H]3CC[C@H](N)c4ccccc43)CCCC2)cc1OC 2325843880 SHDODGGXLVDYEI-UXHICEINSA-N 437.540 3.649 0 50 IHAA CC[C@](CNC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)(C(=O)O)c1ccccc1 2325876751 AGZITIIFATWATF-ATIYNZHBSA-N 430.504 3.707 0 50 IHAA Cc1cc2occ(CC(=O)N3CCC[S@](=O)(=NC(=O)[C@@H]4C[C@H]4F)CC3)c2cc1C(C)C 2332239074 VLGDHEWBAXLTGS-IYZCWWITSA-N 448.560 3.992 0 50 IHAA COc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 1144234 LJNRZNUINSENNG-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA CC(=O)Oc1ccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c(C)c1 1210220 YXLJGKRXIMROMP-UHFFFAOYSA-N 440.411 3.889 0 50 IHAA CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)O 2379494 IHRMIKPTDYFJCL-HXUWFJFHSA-N 438.480 3.899 0 50 IHAA in-vitro Cc1c(C(=O)NCC(C)(C)CN(C)C)cnn1-c1nccc(-c2cc3ccccc3o2)n1 11786798 WPSFYGUMKUUWKD-UHFFFAOYSA-N 432.528 3.702 0 50 IHAA Cc1ccc(C[C@H](C)N2CCC(N3CCC(C(=O)NCc4cccnc4)CC3)CC2)cc1 11821273 LGXJKRMMBOYLKQ-QFIPXVFZSA-N 434.628 3.814 0 50 IHAA CSc1nnc(CNC(=O)c2cccc(-n3nc(C)cc3C)c2)n1Cc1ccccc1 12156440 VYKCXSWSDQESMQ-UHFFFAOYSA-N 432.553 3.781 0 50 IHAA COc1ccc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)cc1OC 12449888 XIILULCELWZKMK-UHFFFAOYSA-N 446.960 3.751 0 50 IHAA Cn1c2c(cc(-c3ccccc3Cl)c1=O)CN(C(=O)[C@@H]1CC(=O)Nc3ccccc31)CC2 14743326 VFYVKNPBWIWAFG-LJQANCHMSA-N 447.922 3.716 0 50 IHAA CCc1cccc(C)c1NC(=O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 22752904 VVXOOWXYJLWPTC-UHFFFAOYSA-N 433.552 3.729 0 50 IHAA biogenic,in-vitro O=C(CC[C@@H]1CCCN(C2CSCCSC2)C1)N1CCN(Cc2ccccc2)CC1 23379885 OZFVJXCLMSUIEZ-QFIPXVFZSA-N 447.714 3.672 0 50 IHAA CC1=C[C@H]([C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 169301216 CPQIYYIWZOCUGT-IVDSKFSHSA-N 442.515 3.955 0 50 IHAA Cc1nc2c(c(C)c1CC(=O)NCC(C)(C)c1c(Cl)cccc1Cl)c(=O)[nH]n2C 170621672 ZMOPLEQAFRFLLT-UHFFFAOYSA-N 435.355 3.822 0 50 IHAA COc1ccc(C2(C(=O)N3C[C@@H](Cc4cc(C)no4)[C@@H](OC)C3)CCCC2)cc1OC 1704353305 MMCHSLVJICNPFA-VGSWGCGISA-N 428.529 3.528 0 50 IHAA O=C(CCCc1nc(-c2ccco2)no1)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942412 KAABITIERPDRLW-UAPYVXQJSA-N 448.523 3.983 0 50 IHAA C[C@H]1CCCN(CCCOc2cccc(-c3nccn3C3CCS(=O)(=O)CC3)c2)C1 1857730384 OMSSLTKIMOXWAZ-IBGZPJMESA-N 431.602 3.801 0 50 IHAA C[C@H]1CN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC[S@@]1=O 1875259915 JDCJNRYJDAAEIG-CEXHIMGSSA-N 444.354 3.652 0 50 IHAA CCc1c(C(=O)NC2CC3(CCN(C(=O)c4ccc(C)c(Cl)c4F)C3)C2)cnn1C 1875326270 ONIVVVLCIWSPHX-UHFFFAOYSA-N 432.927 3.508 0 50 IHAA Cc1cc(=NC(=O)N2CCOc3c(Br)cccc3C2)[nH]n1Cc1ccccc1 1875336281 BQUVOTHJXLOYBU-UHFFFAOYSA-N 441.329 3.851 0 50 IHAA C[C@@H](C(=O)Nc1cccc(NC(=O)NCC(N)=O)c1)c1ccc2c(c1)Cc1ccccc1-2 1875362448 FPWWGJHVHMPSGP-OAHLLOKOSA-N 428.492 3.607 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)N[C@@H]1Cc2ccccc21 2325745259 RXJUITNPQSLZTI-PKTZIBPZSA-N 446.551 3.781 0 50 IHAA Cn1cc(C2CCN(C(=O)C(=O)Nc3nc(C(C)(C)c4ccccc4)cs3)CC2)cn1 2325820457 XMVJZAKTWBHOES-UHFFFAOYSA-N 437.569 3.547 0 50 IHAA O=C(c1nn(-c2ccc(F)cc2)ccc1=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822691 JCQCOKPUTVTGLT-UHFFFAOYSA-N 427.863 3.709 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCCc3cc(CN4C(=O)c5ccccc5C4=O)ccc32)cc1 1060455 IYPHZFWVXWFIBD-UHFFFAOYSA-N 446.528 3.933 0 50 IHAA C[C@@H](Cc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3 1068209 COUKLZMONLHDCX-ZDUSSCGKSA-N 442.610 3.964 0 50 IHAA COC(=O)C(C)(C)[C@H]1c2c(ccc3ccccc23)OC(=O)[C@H]1C(=O)NCc1ccccc1 2841583 YNDZCVDCPKJDSR-YADHBBJMSA-N 431.488 3.974 0 50 IHAA COC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3012391 CKLTVXYXDNAAIT-QMMMGPOBSA-N 435.558 3.788 0 50 IHAA CCOC(=O)N[C@](Nc1nc2ccc(Cl)cc2s1)(C(=O)OCC)C(F)(F)F 3619074 GOHSCHJDSHZJFA-CQSZACIVSA-N 425.816 3.929 0 50 IHAA O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc3ccccc3s2)CC1 8664582 LSWPNGDWFOUYEI-UHFFFAOYSA-N 443.472 3.706 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(C/C(C)=C/c2ccco2)CC1 11701842 MRNUHOFNOTZIOG-OBGWFSINSA-N 428.529 3.611 0 50 IHAA COC(=O)c1sc2nc(CN3CCCC3)ccc2c1NC(=O)COc1ccccc1 12243728 POVZNVDHVHPAEX-UHFFFAOYSA-N 425.510 3.696 0 50 IHAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cc2Cl)CC1 12297148 ASLPPXGOHHVGER-QGZVFWFLSA-N 435.996 3.567 0 50 IHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C(C)=C/c1ccco1)CC2 14536951 GOJSLTJPSIDCSK-LVZFUZTISA-N 436.556 3.829 0 50 IHAA CCCNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1 14746643 NIIVEXNMPYWBFN-UHFFFAOYSA-N 438.528 3.863 0 50 IHAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc(Br)c1OC 16361278 URNUATMDGNIACW-AWEZNQCLSA-N 443.363 3.601 0 50 IHAA O=C(CCS(=O)(=O)c1ccccc1)N1CCN(Cc2c(Cl)cccc2Cl)CC1 20045513 MLCWKWWWOFXTJY-UHFFFAOYSA-N 441.380 3.502 0 50 IHAA CC1(C)C[C@H](C(=O)N2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)CCO1 76915981 BFXJARHITKMKDR-JOCHJYFZSA-N 441.616 3.559 0 50 IHAA COC(=O)c1cccc(C(=O)N2CCC(Cc3nc(-c4ccc(OC)cc4)no3)CC2)c1 169754669 GFRANFXKLMEKDO-UHFFFAOYSA-N 435.480 3.627 0 50 IHAA CC(C)c1nc(S(=O)(=O)Nc2cc(O)c(Br)cc2Br)c[nH]1 225697989 YHTCATPWWSRFEO-UHFFFAOYSA-N 439.129 3.565 0 50 IHAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C 239174052 PETUBCLFDBJPKL-QVXDOARQSA-N 440.543 3.906 0 50 IHAA COc1cc([C@H](CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253470716 ATQORFOXGWUXRS-INIZCTEOSA-N 441.411 3.691 0 50 IHAA CC(=O)Nc1cc(-c2nc(CC(=O)NCCc3ccccc3)no2)cc(C(F)(F)F)c1 445309887 IZETWTKWZUIGFN-UHFFFAOYSA-N 432.402 3.615 0 50 IHAA C[C@@H](CNC(=O)c1cccc(-c2cnc3nc(O)n(C)c3c2)c1)COCc1ccccc1 475230540 HNRXLLRLJLGKDC-KRWDZBQOSA-N 430.508 3.924 0 50 IHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3n2)cc1 845013 VSQRYFNZLRXSRT-UHFFFAOYSA-N 427.386 3.749 0 50 IHAA Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 1144731 GMKTUPHAAHQFCI-KRWDZBQOSA-N 437.569 3.962 0 50 IHAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 9762992 PAQLDDXGKHCSCX-UHFFFAOYSA-N 443.706 3.936 0 50 IHAA Cc1c(C(=O)NC2CCCCCC2)sc2ncnc(NCCCN3CCCC3=O)c12 11813498 ZUGUCKDJPQUXND-UHFFFAOYSA-N 429.590 3.877 0 50 IHAA O=C(Nc1ccnn1C1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1)C1CC1 12429738 ANASGZXQTWAHSX-UHFFFAOYSA-N 435.572 3.695 0 50 IHAA Cc1cc(C)n(CC(=O)N(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)n1 12707161 PQHRGKHCFWREPF-FQEVSTJZSA-N 436.522 3.932 0 50 IHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(CC1CCCCC1)CC2 14533516 RGFUXSZFLWACDH-UHFFFAOYSA-N 427.589 3.902 0 50 IHAA CC[C@@H]1CN(CCC(=O)NCCCn2ncc3ccccc32)Cc2cc(OC)ccc2O1 14987988 MVRBAZTUOADQHH-OAQYLSRUSA-N 436.556 3.615 0 50 IHAA COCc1c(C(=O)NCc2nc(C)cs2)c(=O)cc(C)n1CCCc1ccccc1 14994678 PFVJBLIQXLRNQO-UHFFFAOYSA-N 425.554 3.631 0 50 IHAA CCOc1ccc(NC(=O)c2c(NC(=O)CNC[C@@H]3CCCO3)sc3c2CCC3)cc1 16193287 LYBZPSUHESOXIC-KRWDZBQOSA-N 443.569 3.595 0 50 IHAA O[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCO2 17160367 HWASZKFFFPILFJ-NRFANRHFSA-N 430.322 3.828 0 50 IHAA COC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@]2(C)C(=O)c1ccc(C)cc1 35350884 LKUVEEAONGORLW-DQLDELGASA-N 429.266 3.822 0 50 IHAA Cc1c(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)c(=O)n(-c2ccccc2)n1C 55153033 YJUQAVOIBDXEDA-GOSISDBHSA-N 433.581 3.853 0 50 IHAA C[C@@H](NC(=O)c1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1)[C@@H]1COc2ccccc21 170592179 CBNYNRIXQWEHPA-PXAZEXFGSA-N 445.397 3.884 0 50 IHAA Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCOC[C@@H]3c3nc(C)no3)c2Cl)cc1 170594338 YTNVJTXYFDNUNU-CSHXORCISA-N 441.919 3.506 0 50 IHAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 239347194 MIRIBSFCSZGVKW-LMMKCTJWSA-N 437.883 3.562 0 50 IHAA Cn1ncnc1COc1cc(C(F)(F)F)nc2ccc(I)cc12 253415857 IMPQTJSVQCGKHZ-UHFFFAOYSA-N 434.159 3.566 0 50 IHAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)NCCc2cn3c(n2)CCCC3)c1 766875569 OMDXAXSDOIGLOB-XMMPIXPASA-N 448.567 3.716 0 50 IHAA CC(C)(C)c1ccc(Cl)cc1NC(=O)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 2325819661 MJRRDFWPVWAGOL-UHFFFAOYSA-N 445.922 3.700 0 50 IHAA CSc1cc(C(=O)N=[S@@]2(=O)CCCN(C(=O)[C@H](C)c3cccs3)CC2)ccn1 2325886368 SMFDEFGBEKRTTK-GMYLUUGSSA-N 437.612 3.509 0 50 IHAA O=C(Nc1ccc(I)cc1C(=O)NCc1ccco1)c1ccco1 1110887 ABENTCNHGWRCNP-UHFFFAOYSA-N 436.205 3.660 0 50 IHAA COc1ccc(S(=O)(=O)NC[C@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)cc1 11754047 FYCCMUXRDXPRQO-GOSISDBHSA-N 446.617 3.657 0 50 IHAA Cc1ccccc1-c1ccc(CN(C)CCn2cc(C(=O)NCc3ccncc3)nn2)cc1 12242835 BMVOCYPVHXGBCH-UHFFFAOYSA-N 440.551 3.711 0 50 IHAA O=C(CCc1cccnc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12308106 CCHGTDPAUBIOMX-HHHXNRCGSA-N 447.623 3.901 0 50 IHAA O=C(c1ccccn1)[C@@H]1CCCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)C1 12452915 DGYZWRGAEYZQIQ-CQSZACIVSA-N 427.407 3.662 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1 12596834 VHYGEAATFCOGGX-AREMUKBSSA-N 431.536 3.960 0 50 IHAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2 14733414 PSAYSFSOWDCFJD-LJQANCHMSA-N 433.556 3.738 0 50 IHAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCC2)CN(CCc2ccccc2)C1 14740559 KEIGWDQBYNNZQR-RPBOFIJWSA-N 445.607 3.917 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C3CSCCSC3)C2)c(OC)c1 14949205 CPMWHNNVTGRCPU-KRWDZBQOSA-N 438.659 3.661 0 50 IHAA COc1ccc(CN2CCN(Cc3ccc(CN4CCCC4)s3)C[C@@H]2CCO)cc1C 19301026 IJNMQTVMEAXFOU-QFIPXVFZSA-N 443.657 3.730 0 50 IHAA O=C(COc1ccc(Br)cc1)N1CCN(Cc2c[nH]c3ccccc23)CC1 19787356 WRAAMQSIINUQQB-UHFFFAOYSA-N 428.330 3.654 0 50 IHAA COc1ccc(-c2ccc(C(=O)N[C@H]3CCOC(C)(C)C3)c(N3CCSCC3)n2)cc1 20136065 XSGWVQOGVLJGQF-SFHVURJKSA-N 441.597 3.998 0 50 IHAA O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cl)cc(Br)c2F)CC1 225505821 MVJJUDSSCMLSDF-UHFFFAOYSA-N 425.685 3.840 0 50 IHAA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2ccccc2OCCO)C[C@]1(C)CO 249689224 JHYAODPNTQGTLI-TUACAJSNSA-N 432.992 3.635 0 50 IHAA O=C(N[C@@H]1CC[S@](=O)C1)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C3)C2 474971717 ODJWOEWUSQGGPT-IRESLCBWSA-N 431.442 3.746 0 50 IHAA COC(=O)C[C@@H](NC(=O)[C@@H](O)c1cccc(C(F)(F)F)c1)c1ccc(SC)cc1 796101061 VVCYGSZKTHNGSZ-AEFFLSMTSA-N 427.444 3.881 0 50 IHAA O=C1CCCN1c1ccc2c(c1)CCN2C(=O)N1CCN(Cc2cc3ccccc3o2)CC1 1875352802 PSDBGNYMRWAION-UHFFFAOYSA-N 444.535 3.860 0 50 IHAA O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CCO[C@@H]2CCCC[C@@H]21 2325879571 ZQFCEYLGIOHXTI-LSDHHAIUSA-N 443.388 3.905 0 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Cc1cc(C)n(CC(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)n1 12836871 VMABTBNMNUIBDV-HSZRJFAPSA-N 442.579 3.559 0 50 IHAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4nccs4)CC3)C2=O)cc1 14747401 ZREJVUQOPLQRHQ-UHFFFAOYSA-N 442.585 3.607 0 50 IHAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN([C@H](C)CSC)CC3)C2=O)cc1 14750309 RJGOXDAOFAHJNO-GOSISDBHSA-N 433.618 3.702 0 50 IHAA O=C(c1cccc(N2CCNC2=O)c1)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 14885058 RZMOLZOCJITBRD-UHFFFAOYSA-N 444.539 3.706 0 50 IHAA CN(C)C(=O)CCC(=O)NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 14965869 BBBDZJDYSOJEOX-SFHVURJKSA-N 436.430 3.540 0 50 IHAA O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCC2 19630025 HTBJJTSIHZEUCY-HOTGVXAUSA-N 439.537 3.557 0 50 IHAA COc1ccc(Br)cc1CN1CCN(Cc2ccc(OC)c(OC)c2)CC1 19831935 FZYPWPDVNVSTRA-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA CSc1nc(C(=O)NC[C@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)cs1 19836604 XKCVGRKDVXAQRA-GFCCVEGCSA-N 430.530 3.811 0 50 IHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(C)c(F)c4)CC3)c2c1 20213137 UNLKCIUKHCHPPM-UHFFFAOYSA-N 437.515 3.559 0 50 IHAA COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1 96285050 GKTSTVGKOKZFKP-UHFFFAOYSA-N 433.556 3.993 0 50 IHAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccccc4Cl)CC3)C2=O)cc1 96793220 CKNPPZYUVINXIA-OAQYLSRUSA-N 427.932 3.583 0 50 IHAA CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cn(C)nc2C(F)(F)F)cc1 170688106 VVRDEEXMFFSMMD-UHFFFAOYSA-N 444.479 3.644 0 50 IHAA COc1ccc(CN2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)N(C)C)cc1 226931448 SJSVPRURCVJPEH-IPJJNNNSSA-N 445.972 3.593 0 50 IHAA C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 241160512 JXXCWRCDPROSNO-URXFXBBRSA-N 449.595 3.718 0 50 IHAA CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@H]3CC4(CC(=O)[C@]3(C)[C@@H]21)OCCO4 253499946 RUQBPCMPFRJFIH-OCWLEOMPSA-N 432.557 3.698 0 50 IHAA biogenic C[C@@]1(c2cccc(NC(=O)c3ccc4noc(-c5ccc(F)cc5)c4c3)c2)NC(=O)NC1=O 437145734 MYYGDHUAMOQGQF-DEOSSOPVSA-N 444.422 3.941 0 50 IHAA FC(F)(F)[C@@]1(c2nc(-c3ccccc3)no2)CCN(Cc2nc3c(s2)CNCC3)C1 952892177 FHKMXVOMEXMZKD-IBGZPJMESA-N 435.475 3.545 0 50 IHAA NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)c1cccs1)c1ccccc1)c1cccc(Cl)c1 1875263920 OSRLIJNHSPOQEA-XLIONFOSSA-N 441.940 3.606 0 50 IHAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 842979 YUISNFSTORDUFD-UHFFFAOYSA-N 440.521 3.533 0 50 IHAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)c1 884034 ZXUNBFXBUDOGMM-MSOLQXFVSA-N 431.418 3.877 0 50 IHAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 1002310 MLNVSJMHBANXDI-UHFFFAOYSA-N 438.431 3.800 0 50 IHAA CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccccc3C)C(C(=O)OC)=C2)cc1 1141171 RWGRGWXDKCVAOE-UHFFFAOYSA-N 435.476 3.889 0 50 IHAA CCn1ncc(NC(=O)c2ccc(COc3ccccc3Br)cc2)c1C(N)=O 2747705 GYGTUMMBPRLTAE-UHFFFAOYSA-N 443.301 3.596 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc3ccccc3c2)cc1 2864472 GVVBOCJSGPXMNP-UHFFFAOYSA-N 440.521 3.666 0 50 IHAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1 8672245 LRGVFCRZKXPVPQ-SFHVURJKSA-N 431.583 3.883 0 50 IHAA CC[C@@H](C)C(=O)C(=O)N1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)CC(C)C)CC1 12167494 KALJWKGLFLLJNZ-XXBNENTESA-N 444.616 3.965 0 50 IHAA O=C(NCCCn1ncc2ccccc21)c1cc(COc2cccc3cccnc23)on1 12430211 VATHZBQXJPMHNB-UHFFFAOYSA-N 427.464 3.972 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccccc3C)cnc2n1C[C@@H]1CCCO1 14536738 WROVGXKUQMPKQR-IBGZPJMESA-N 436.512 3.881 0 50 IHAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3cnccn3)CC2)c1 14954974 NDBMFQJGNOJRRS-UHFFFAOYSA-N 426.524 3.660 0 50 IHAA CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1)S(C)(=O)=O 16647502 DQAYMRZFIBLBNG-UHFFFAOYSA-N 443.569 3.741 0 50 IHAA COc1ccc(CN(C)[C@H]2CCCN(CCCc3ccccc3)C2)cc1Cn1cncn1 22916637 QVCVVWDADCUKGN-VWLOTQADSA-N 433.600 3.864 0 50 IHAA CC(C)N1CCC(N2CCN(Cc3ccc(OC4CCCC4)cc3)C[C@@H]2CCO)CC1 23358926 ZAFFDEJQLXOYHV-DEOSSOPVSA-N 429.649 3.749 0 50 IHAA COc1cc(C(=O)N[C@H]2c3ccccc3CC[C@@H]2C(C)C)cc(Cl)c1OCC(N)=O 170596153 JYBAEWKGBUISNJ-IIBYNOLFSA-N 430.932 3.902 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C(C)C)[C@H](O)c2ccccc2)ccc1C 225727726 AQONACAUCWPLRP-FCHUYYIVSA-N 432.586 3.514 0 50 IHAA CC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239212566 SYHZFNWVMRIJCN-CSCWZEDUSA-N 427.456 3.666 0 50 IHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)nc1 241401141 NBLHQWKARXZZIG-UNMCSNQZSA-N 441.528 3.748 0 50 IHAA CCOc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc1 1775964902 KTIFYUULOKILQA-ILWGZMRPSA-N 431.529 3.544 0 50 IHAA COc1ccc(Cn2c(-c3ccc4ccccc4c3)nnc2N2CCC(C(N)=O)CC2)cc1 1875300269 VITJGHCQBDUIGZ-UHFFFAOYSA-N 441.535 3.857 0 50 IHAA CC(C)c1ccc(C2(O)CN(C(=O)[C@H](O)c3ccc(Cl)c(Br)c3)C2)cc1 1875362953 ZVPBAOULGKPYBD-GOSISDBHSA-N 438.749 3.989 0 50 IHAA COc1ccc(C(=O)N2CCC(N(C)C(=O)c3nc(F)ccc3Cl)CC2)c(Cl)c1 1875383380 RIABUPYQPVMSGV-UHFFFAOYSA-N 440.302 3.913 0 50 IHAA O=C(NC1C[C@@H]2CC[C@H](C1)N2C1CC1)N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1 2325827394 FFYKDTWOBSTRPA-GAUHOVIDSA-N 436.522 3.737 0 50 IHAA Cn1cc(C(F)(F)F)cc(NC(=O)CCC(=O)c2ccc(Br)s2)c1=O 2325862167 LNUZSLPSJDMPCZ-UHFFFAOYSA-N 437.237 3.830 0 50 IHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cccc3C)cc2)n1 677071 KTJDSZLDRUZUKR-UHFFFAOYSA-N 440.525 3.529 0 50 IHAA CCOC(=O)C1=C(CSc2ccccc2C)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 1069330 VROAMSDLTHHURY-FQEVSTJZSA-N 426.494 3.687 0 50 IHAA COc1ccc(CC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1OC 1148284 AFTPUMXDMHNQJQ-UHFFFAOYSA-N 434.448 3.836 0 50 IHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(F)c2)cc1 1175080 OGQNZKBYIXQAMS-UHFFFAOYSA-N 442.512 3.706 0 50 IHAA Brc1cccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)c1 2467018 XALBMQVNOHJKGF-UHFFFAOYSA-N 435.347 3.559 0 50 IHAA CCC(=O)NC(=S)Nc1ccc(Oc2ccc(NC(=S)NC(=O)CC)cc2)cc1 2826776 UXERBWZPULYOLY-UHFFFAOYSA-N 430.555 3.925 0 50 IHAA Cc1c(C(=O)NCC2(N3CCCCC3)CCCC2)sc2ncnc(N[C@@H]3CCOC3)c12 12281960 VSSGIXRTDFCWLG-QGZVFWFLSA-N 443.617 3.729 0 50 IHAA CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCC[C@@H](OCc2ccccc2)C1 13596468 WZKOMTCMYXKINS-LJQANCHMSA-N 426.948 3.871 0 50 IHAA Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1nc(-c3ccccc3)cs1)C2 14745962 IKQLHGBTJXHTBH-LJQANCHMSA-N 449.624 3.859 0 50 IHAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O 14975152 FIUJBOINKJXRMK-QFIPXVFZSA-N 443.547 3.666 0 50 IHAA O=C(Cc1cn2ccsc2n1)NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1 20775591 SVFQMTNGZQTRFY-HXUWFJFHSA-N 438.578 3.752 0 50 IHAA COc1cccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)c1 22147994 PUDXDHKGQAGQKW-QGZVFWFLSA-N 443.219 3.959 0 50 IHAA O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 32094811 ZEVXFWFSLXSRGJ-SNVBAGLBSA-N 442.804 3.791 0 50 IHAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)CN1CCCCC1 39362185 YWGCETHBQFYDBX-UHFFFAOYSA-N 425.539 3.904 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4nccc5ccccc45)ccn3n2)c(C)c1 169776347 NTFQBCNIZZZIOD-UHFFFAOYSA-N 437.503 3.758 0 50 IHAA CCOC(=O)[C@H](c1ccc(Cl)cc1Cl)N(C(=O)C(=O)c1cnn(CC)c1)C1CC1 225430720 IRFKLTTUTFXNLX-KRWDZBQOSA-N 438.311 3.688 0 50 IHAA CCCC[C@H](C(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239038628 DODZLIYLUHLZKM-ZPRYGBDNSA-N 449.547 3.721 0 50 IHAA CCOc1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OCC(C)C)cc1 239339058 LQEIJWJNUWOURT-NMOFPLQQSA-N 448.556 3.524 0 50 IHAA O=C(CCCCCn1nnc2ccccc2c1=O)N1CCCC[C@H]1c1nc2ccccc2[nH]1 253413773 VQGMSODATXEYQM-QFIPXVFZSA-N 444.539 3.982 0 50 IHAA CC(C)c1ccc2c(c1)[C@H](NC(=O)N1CCC(CC(=O)N3CCN(C)CC3)CC1)CCC2 476170343 RQMMUSSQUWQLNN-XMMPIXPASA-N 440.632 3.773 0 50 IHAA C[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCCCC1=O 788617536 WBSOZOOJRYQAEV-KRWDZBQOSA-N 445.519 3.804 0 50 IHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21 1772492658 ACYAPTBUROUIIL-RYLXDESZSA-N 430.549 3.526 0 50 IHAA O=C(/C=C/c1cn(Cc2ccccc2)nn1)NC[C@H](Cc1ccc2ccccc2c1)C(=O)O 1875263088 WOTNPTPSWOEENC-OTOIZHKDSA-N 440.503 3.553 0 50 IHAA Cc1ccc(OCC(=O)N2CC(n3cc(COc4ccc(Cl)cc4)nn3)C2)cc1C 1875319981 AYINQZAGSRYLHA-UHFFFAOYSA-N 426.904 3.590 0 50 IHAA O=C(N[C@H](CNC(=O)[C@@H]1CCCc2c[nH]nc21)c1ccc2ccccc2c1)c1cccnc1 1875360577 IXIROEVPHWXOEH-DHIUTWEWSA-N 439.519 3.665 0 50 IHAA COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 661075 VUEJCCDXKQUSKD-UHFFFAOYSA-N 442.512 3.520 0 50 IHAA O=C(Nc1ccc(I)cc1)C1CCN(C(=O)c2ccccc2)CC1 1158185 JMRSJTBJRPQWOR-UHFFFAOYSA-N 434.277 3.782 0 50 IHAA COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 8722784 DCZATXFXVQGXOH-UHFFFAOYSA-N 432.542 3.666 0 50 IHAA Cc1nnc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)s1 8765926 LAELFMSKLGNTJL-WCIBSUBMSA-N 429.310 3.828 0 50 IHAA Cc1ccccc1CC(=O)NC[C@@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 11880762 ZAGDDVDMYSNFJE-QFIPXVFZSA-N 435.545 3.728 0 50 IHAA COc1ccc(S(=O)(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)cc1OC 11955323 ZVVDALWAIYGVST-KRWDZBQOSA-N 449.479 3.524 0 50 IHAA COc1cccc(CN2C[C@H](C(=O)N3CCC(OCc4ccccc4)CC3)CCC2=O)c1 12031592 AMLXPUKLPJFZRP-JOCHJYFZSA-N 436.552 3.642 0 50 IHAA CCn1ncc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1C 12455808 SJGKQGVLANVULV-LJQANCHMSA-N 428.577 3.537 0 50 IHAA COc1ccc(CCNC(=O)c2cc(COc3ccccc3SC)on2)cc1OC 12714937 JHAPKQCOSPXDSR-UHFFFAOYSA-N 428.510 3.965 0 50 IHAA O=C(c1ccc(COc2ccccc2Br)o1)N1CCN(c2ccccn2)CC1 18161661 DKGCWXOKUHVCDW-UHFFFAOYSA-N 442.313 3.979 0 50 IHAA COC(=O)c1sc2nc(CN3CCOCC3)ccc2c1NC(=O)c1cccc(Cl)c1 19839068 KDKJQCXNGNVUDE-UHFFFAOYSA-N 445.928 3.821 0 50 IHAA Cc1nc(N2CCC(C(=O)NCC[C@@H]3COc4ccccc4O3)CC2)nc2ccccc12 20272755 UWKFJNFHGFXQGL-LJQANCHMSA-N 432.524 3.501 0 50 IHAA C[C@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 22453350 MSYUMPGNGDNTIQ-HXUWFJFHSA-N 427.614 3.552 0 50 IHAA biogenic,in-man CCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 100024260 XACHLAROTHMEPQ-HXUWFJFHSA-N 447.457 3.558 0 50 IHAA COc1ccc(CC(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1OC 169753776 QSOCQFLJDXIVLD-SFHVURJKSA-N 440.931 3.685 0 50 IHAA 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Cc1ccccc1Cn1nc(C)c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@@H](C)N3)c1C 13124662 NVXPFZDIDLVPDC-MLGOLLRUSA-N 429.475 3.711 0 50 IHAA CCCCOc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5OC4)c(=O)n3n2)cc1 26503109 BLVGWRPNTJBBHA-KGENOOAVSA-N 431.517 3.972 0 50 IHAA Cc1sc(NC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 225584680 UEFMHVVECHMYPR-AHCXZYCDSA-N 442.537 3.763 0 50 IHAA CCNc1cnc(-c2noc(-c3cc(I)ccc3Cl)n2)cn1 225745185 YWCRDEWGTQYNHU-UHFFFAOYSA-N 427.633 3.883 0 50 IHAA CCOC(=O)[C@@H]1CCCN(Cn2nc(-c3cccs3)n(C[C@H]3CCCO3)c2=S)C1 239412381 SQDOYQZUSZCQAH-HZPDHXFCSA-N 436.603 3.554 0 50 IHAA Cc1ccc(N2CCN(C(=O)c3ccc(-c4noc(C(F)(F)F)n4)cc3)CC2=O)cc1 804135071 MZFSZDDRGOWNJB-UHFFFAOYSA-N 430.386 3.553 0 50 IHAA COc1cc2c(cc1OC)[C@@H](c1cccnc1)N(C(=O)c1cnn3cc(C)ccc13)CC2 1772701303 LDQUGAZAUISEPZ-XMMPIXPASA-N 428.492 3.843 0 50 IHAA CCOc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 1119761 VOVPFKTZCQYZEL-UHFFFAOYSA-N 436.961 3.947 0 50 IHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(Br)cc1C 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COc1ccc(CCn2ccc3c(nnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)cc1 40391896 LLGXAPBNTKPKLN-UHFFFAOYSA-N 429.455 3.805 0 50 IHAA O=C(Cc1ccccc1Br)N[C@H]1CCN(c2cc(-c3cccs3)n[nH]2)C1 169754176 MWYFPJRVXBBJIH-AWEZNQCLSA-N 431.359 3.838 0 50 IHAA C[C@]1(c2cccc(C(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)c2)NC(=O)NC1=O 493388192 RDKZXHLXFDSOQM-ATIYNZHBSA-N 425.488 3.529 0 50 IHAA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1848443778 IUKLSMSEHKDIIP-CBIGQUSBSA-N 431.661 3.678 0 50 IHAA CC1=NS(=O)(=O)NC(C)=C1CCC(=O)N[C@@H](CCc1ccccc1)c1ccccc1 1875254633 XOOAOUDFGCDPNG-QFIPXVFZSA-N 425.554 3.840 0 50 IHAA O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)N1CCC(c2cccc3cnccc23)CC1 1875263935 IWKAJUBWGCMATB-UHFFFAOYSA-N 443.507 3.698 0 50 IHAA Cc1cc(C)n2nc(C)c(C(=O)N3CCC4(CC3)OCCc3c4[nH]c4ccccc34)c2n1 2356156682 MJZJYCYBKQHUME-UHFFFAOYSA-N 429.524 3.840 0 50 IHAA O=C(c1ccc(COc2ccc3c(c2)CCC3)o1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 655326 HXPMCEKDBBHOLH-HXUWFJFHSA-N 426.366 3.768 0 50 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O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Cl)cc1 100651993 LWLFJFSXWLTJNX-PBFVBANWSA-N 435.863 3.691 0 50 IHAA COc1ccc2c(C)nc(N3CCC(C(=O)NC[C@@H]4C[C@H]5C=C[C@H]4C54CC4)CC3)nc2c1 104391988 PURWBCKIYZZUCD-NNMXDRDESA-N 432.568 3.882 0 50 IHAA Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c1C 170595945 JOBKIPLYEJEMHH-JENIJYKNSA-N 446.569 3.507 0 50 IHAA c1ccc(N2CCN(Cc3ccc(Nc4ncnc5c4ncn5C4CC4)cc3)CC2)nc1 431037750 PSAOUXMYMRQPHO-UHFFFAOYSA-N 426.528 3.622 0 50 IHAA Cc1nnc(COC(=O)c2nc(-c3cccs3)n(-c3cccc(C(F)(F)F)c3)n2)n1C 1875254980 CNCYBQVWFZCFGQ-UHFFFAOYSA-N 448.430 3.809 0 50 IHAA CN(C)[C@H](CNC(=O)N(Cc1ccccc1)Cc1cccc(C(N)=O)c1)c1ccsc1 1875255972 XQZLQIGQYLRQNX-JOCHJYFZSA-N 436.581 3.862 0 50 IHAA O=C(N[C@H](Cc1ccccc1)Cc1cnc[nH]1)c1ccc(Cn2nnc3ccccc32)cc1 2325716040 AHYPKPQDDKTWHU-JOCHJYFZSA-N 436.519 3.787 0 50 IHAA COC[C@@]1(C2CC2)CCCN1C(=O)C1CCC(C(=O)N2CCC[C@]2(COC)C2CC2)CC1 2325746114 JEXQRGKYLWNNBI-TWBDBCJRSA-N 446.632 3.628 0 50 IHAA Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3I)CC2=O)cc1C 1115117 WPTJWXVCAPTQKG-AWEZNQCLSA-N 434.277 3.900 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)c2ccccc2)cc1 1137699 IJBZZGZGIDETQL-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA CCOC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1 1425530 RCJFFUGLTSZYLM-UHFFFAOYSA-N 431.510 3.998 0 50 IHAA COc1ccccc1N(C[C@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1 2202194 KHJXYZPJFVWUAI-OAQYLSRUSA-N 448.629 3.865 0 50 IHAA O=C(Nn1c(S)nc2ccccc2c1=O)c1ccccc1COc1ccc(F)cc1F 2790053 OGZIWAWYNPOUBC-UHFFFAOYSA-N 439.443 3.926 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2nc(C)sc2C)n1Cc1ccccc1 12302723 XZPXRSFFURGYRN-OAHLLOKOSA-N 432.615 3.991 0 50 IHAA O=C(NCCc1nc(-c2ccccc2)cs1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 14967322 BJAOWRMNYDDATB-NRFANRHFSA-N 435.505 3.585 0 50 IHAA CC(C)Oc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1 16731412 IGENQOOPMAJFBC-PCXKXAPESA-N 431.517 3.969 0 50 IHAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN3CCC[C@@H]3C1)c1ccccc1CC2 19593646 SILYLOYXGKGXTR-JOCHJYFZSA-N 448.567 3.798 0 50 IHAA CCOc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc(OCC)c1OCC 19900215 IMRXEYSXSYLVLD-UHFFFAOYSA-N 428.529 3.967 0 50 IHAA C[C@H](C(=O)NC[C@@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1)N1CCOCC1 20996712 BBNBBRSUFKJKII-WBVHZDCISA-N 434.458 3.513 0 50 IHAA Cc1cc(C)c(CN2CCC(N3CCC(C(=O)NC[C@H]4CCCO4)CC3)CC2)cc1C 55107770 VFYPJBSMZCXCAL-RUZDIDTESA-N 427.633 3.583 0 50 IHAA O=C(Cc1ccc(Cl)cc1)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169777999 JKVKUOFIBCWXSZ-SFHVURJKSA-N 434.887 3.665 0 50 IHAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC(C)(NC(=O)OC(C)(C)C)CC1 170602628 XALVAMDBBMNBIP-UHFFFAOYSA-N 426.561 3.937 0 50 IHAA Cc1c(C(=O)N[C@@H](CC(=O)O)c2cccs2)cnn1-c1cccc(Br)c1 170671242 DXBPZEUWLSAKNH-HNNXBMFYSA-N 434.315 3.951 0 50 IHAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(Cl)cc1)N1CCc2ccnc(O)c2C1 427793369 APBJDMPXXVRQLK-YYWHXJBOSA-N 439.943 3.799 0 50 IHAA Cc1ccc(C(=O)[C@H](NC(=O)c2ccco2)Nc2sc3c(c2C(N)=O)CCCC3)cc1 858354 CAOIKVCYBDFTHC-OAQYLSRUSA-N 437.521 3.678 0 50 IHAA aggregator CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)cc1 1087820 NAHLFLZIUIGTKJ-ZOVQAKDCSA-N 425.484 3.628 0 50 IHAA COc1cc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccccc4)nc3C2)cc(OC)c1OC 1148974 QNNMRNJQKZRRPT-HNNXBMFYSA-N 433.464 3.667 0 50 IHAA biogenic CCc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 1149784 ZESQWUVCOJKYGO-UHFFFAOYSA-N 438.505 3.812 0 50 IHAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2scc3c2OCCO3)C1 12314559 QQKMDFLVNODHOI-HSZRJFAPSA-N 429.538 3.938 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CCCN2CCCC2=O)C1 12440576 MCTGWYJYDYJJKJ-QGZVFWFLSA-N 449.979 3.709 0 50 IHAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCCCn2ccnc2)cc1 13233250 LPGOUBKYUPUIAO-RCCKNPSSSA-N 438.915 3.523 0 50 IHAA COc1ccc(/C=C/C(=O)NCC2(c3ccc(OC)c(OC)c3)CCOCC2)cc1OC 13562070 GCVMEXSUEGULKU-UXBLZVDNSA-N 441.524 3.599 0 50 IHAA biogenic COCCNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 14882062 XKDJSUBDDYAVJN-UHFFFAOYSA-N 437.500 3.882 0 50 IHAA Cc1cc(=O)c(C(=O)NCc2ccco2)c(CCc2ccccc2)n1Cc1ccccn1 15002418 SPURATGBLCZKBU-UHFFFAOYSA-N 427.504 3.908 0 50 IHAA CCc1nc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(C)[nH]1 15076463 GOYZXDDOWMFECU-GOSISDBHSA-N 428.577 3.606 0 50 IHAA Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NC[C@@H](Oc1ccc(F)cc1)C(=O)O 237654861 TXCAUKOJFMGTSP-QGZVFWFLSA-N 432.448 3.583 0 50 IHAA Cn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Br)cc2)c1 334157027 PTQZVPVQVWIIBN-UHFFFAOYSA-O 445.322 3.639 0 50 IHAA CC(=O)N[C@@](C)(C(=O)N1CCN(c2ccccc2C)CC1)c1cccc(C(F)(F)F)c1 1875255496 BOXAIYONRSRMMU-JOCHJYFZSA-N 433.474 3.714 0 50 IHAA COc1ccc(Cl)cc1/N=c1\scc(C)n1[C@@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1 1875263055 INPKEZAFMKYESD-KXEPUPLYSA-N 442.990 3.661 0 50 IHAA Cc1sc(Br)nc1S(=O)(=O)NCc1noc(-c2ccccc2)c1C 2325819022 NJBZLABBXXEWRY-UHFFFAOYSA-N 428.333 3.656 0 50 IHAA Cc1csc(C)c1S(=O)(=O)N=[S@]1(=O)CCCN(C(=O)[C@@H](C)C2CCCC2)CC1 2332238421 UMCSUVSTVIHREQ-QZXCRCNTSA-N 446.660 3.580 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)c2ccccc2)cc1 647759 SPZSZIHFJCBOKB-UHFFFAOYSA-N 426.494 3.538 0 50 IHAA CCc1cccc(CC)c1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1 667399 LJBNDKCOHYUPNO-ZDUSSCGKSA-N 439.375 3.879 0 50 IHAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCc2ccccc2)c(OC)c1 907921 KDVHQKJVTGIZQS-UHFFFAOYSA-N 437.492 3.855 0 50 IHAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 942850 VBPPYNRRQKXVFW-UHFFFAOYSA-N 440.525 3.592 0 50 IHAA Cc1ccc(-c2cc(C(=O)NN3CCOCC3)c3cc(Br)ccc3n2)cc1 1068328 FGROAFLHAMBMOA-UHFFFAOYSA-N 426.314 3.950 0 50 IHAA COC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 1089497 JUVDKTXQUWSWGY-CYBMUJFWSA-N 426.296 3.685 0 50 IHAA O=C1N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 1096630 PNTDTKMOCWCINB-JKSUJKDBSA-N 430.835 3.971 0 50 IHAA COc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 1115949 SFKJKNKTPACGPW-UHFFFAOYSA-N 434.492 3.937 0 50 IHAA biogenic CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@@H]1c1ccc(OC)c(OC)c1 1202646 WPTHSSQZPKKFLL-OAQYLSRUSA-N 438.505 3.664 0 50 IHAA CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1)C(=O)C2 2553982 ITNLZZDQOMWQDT-LKFPXLSTSA-N 426.582 3.743 0 50 IHAA O=S(=O)(c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1 2855541 FREIXZZYEQAZFW-UHFFFAOYSA-N 445.488 3.535 0 50 IHAA O=C(N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl)OCc1ccccc1 8809526 PGYDVKROFXKXTR-CYBMUJFWSA-N 433.748 3.991 0 50 IHAA CN(C(=O)[C@H]1CC(=O)c2sc(NC(=O)Cc3ccccc3)nc2C1)C1CCCCC1 11839425 WDVIRBWCDLUXJD-MRXNPFEDSA-N 425.554 3.861 0 50 IHAA COc1ccc(C(=O)CCC(=O)N2CCC(n3nccc3NC(=O)CC(C)C)CC2)cc1 11934204 RBDKPXFGURGAGM-UHFFFAOYSA-N 440.544 3.703 0 50 IHAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)CSc4nnc(C)o4)C3)ccc2c1 12029620 CFXRXINUUHOBNR-GOSISDBHSA-N 425.510 3.753 0 50 IHAA Cc1nonc1C(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 12041149 OGTPSUROSKRKMJ-UHFFFAOYSA-N 442.401 3.882 0 50 IHAA CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1Cc1ccc(F)cc1 12182157 ZQCKZTHHXCVHFJ-UXHICEINSA-N 426.517 3.603 0 50 IHAA CCOc1ccc(/C=c2\sc3nnc(-c4ccc(Cl)cc4)n3c2=O)cc1OCC 12412116 YORIQCYPRQHOAG-PDGQHHTCSA-N 427.913 3.817 0 50 IHAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CSc1nnc(N)s1 12456841 JKJFMXSSWSUUJW-AWEZNQCLSA-N 428.587 3.536 0 50 IHAA CSC[C@H](C)N1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2CC(C)C 14533455 NNRXHWVGHVSASE-IBGZPJMESA-N 432.634 3.521 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(CC[C@@H](C)c2ccc(C)o2)CC3)CC1 14888959 KMAWVUVNRLVUOA-NQIIRXRSSA-N 445.604 3.921 0 50 IHAA O=c1c2c3c(sc2ncn1CCCO)C[C@H](NCC1(c2ccccc2)CCCC1)CC3 14996578 KCYZHKQGBBETIX-LJQANCHMSA-N 437.609 3.799 0 50 IHAA CCOc1ccc(-c2nc3s/c(=C/c4ccccc4Br)c(=O)n3n2)cc1 16730801 RCRBPRNWKYKVHB-LFIBNONCSA-N 428.311 3.527 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)CC[C@H]1N=C(O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 252506989 WEXKBKYARZFHRP-NYSBEXSLSA-N 433.512 3.876 0 50 IHAA COC(=O)c1cn(-c2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc2c(=O)[nH]nc1-2 253400925 FFMHTTVIERLLNM-UHFFFAOYSA-N 436.811 3.619 0 50 IHAA FC(F)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12 301692086 LBNLFXPWMHOESW-UHFFFAOYSA-N 438.276 3.985 0 50 IHAA C[C@H](NC(=O)CCNC(=O)c1c[nH]c2ccccc12)[C@H](c1ccccc1Cl)n1cccn1 408517533 KXIHEWJPTQVNGN-QMHKHESXSA-N 449.942 3.932 0 50 IHAA O=C(Nc1ccn(Cc2ccncc2)n1)N1CCC(c2ccccc2Br)CC1 439337161 QJYQKIWMXCBNLN-UHFFFAOYSA-N 440.345 4.500 0 50 IHAA COc1cccc(-c2cc(CC3(O)CCN([C@H]4CCN(c5ccccc5)C4)CC3)on2)c1 1506413097 GRSDCZGAWGCBQH-QFIPXVFZSA-N 433.552 3.999 0 50 IHAA COc1cccc([C@@H](O)CNC(=O)[C@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)c1 1875261909 SKIZMRLKUPEIOO-RPWUZVMVSA-N 446.503 3.613 0 50 IHAA CCn1nc(C)cc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2Cc1cccc(OC)c1 2356142954 OOCPZJPLMXWCND-KJBBBAAKSA-N 436.600 3.778 0 50 IHAA CCOC(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1OC 818796 UUHMUSTYLUGXPI-UHFFFAOYSA-N 449.326 3.812 0 50 IHAA O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)N1CCc2ccccc21 1078427 FZBAXMGPAMJXLM-UHFFFAOYSA-N 438.601 3.534 0 50 IHAA aggregator CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12 1091373 OBXZXHFSTBKDDH-AYIBLLACSA-N 437.451 3.555 0 50 IHAA COCCN(Cc1c(C)nn(C)c1Cl)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11951573 VOUZHTZOEYEAJF-LJQANCHMSA-N 431.024 3.710 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)CCN2CCCO2)C1)Nc1ccc(C(F)(F)F)cc1 12028560 HAHGIOWPXQVFAY-MRXNPFEDSA-N 427.467 3.690 0 50 IHAA CCOC(=O)CCNC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc2C1 12072782 DBVRCFQTBPQLFA-UHFFFAOYSA-N 429.904 3.613 0 50 IHAA O=C(Cn1cccn1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12150021 SUYOYTLTNYDHBE-JOCHJYFZSA-N 425.554 3.774 0 50 IHAA O=C(CC1CCCC1)NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F 12151852 KXSLLNKYKVXWOT-QGZVFWFLSA-N 432.565 3.917 0 50 IHAA O=c1c2cnc3nc(-c4cccnc4)nn3c2ccn1CCc1c[nH]c2ccc(Cl)cc12 12410053 NXUXRQHOOIFBRM-UHFFFAOYSA-N 441.882 3.879 0 50 IHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccco3)CC2)N1Cc1ccccc1 14743046 UKQWFPPEGDMABI-UHFFFAOYSA-N 430.508 3.674 0 50 IHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2C(F)(F)F)CN1CCCc1ccccc1 14982224 CNLGBVYPXQXPNC-XLIONFOSSA-N 434.458 3.684 0 50 IHAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCCc2ccccc2Cl)c1=O 14983763 IDMAUZXSUMBJRP-UHFFFAOYSA-N 443.975 3.756 0 50 IHAA COC(=O)c1c(-c2ccc(OC)cc2OC)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 19643377 CTJJDFGIBRGKMS-HUUCEWRRSA-N 445.493 3.824 0 50 IHAA Cc1n[nH]c(O)c1[C@H](c1ccc(OC(=O)c2c(F)cccc2F)cc1)c1c(O)n[nH]c1C 19973449 WNRVFASDUNRDED-UHFFFAOYSA-N 440.406 3.838 0 50 IHAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2ccccn2)CC1 20775597 RAMCHVNWSBTGDT-RUZDIDTESA-N 449.574 3.858 0 50 IHAA CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(F)cc2)cc1 101472112 OVQLTKNEZHCFDV-PNLZDCPESA-N 446.544 3.725 0 50 IHAA O=C1CCCN1c1ccc(S(=O)(=O)N[C@H](c2c[nH]c3ccccc23)C(F)(F)F)cc1 170620394 NTMIBTAVLSRJBS-LJQANCHMSA-N 437.443 3.877 0 50 IHAA CCCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188218 QZCCUIFTKHYFJX-WXNWJBHASA-N 427.926 3.775 0 50 IHAA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNS(=O)(=O)Cc1ccccc1Cl 225546232 DCMNEKBSMSROJL-LJQANCHMSA-N 447.988 3.883 0 50 IHAA Cc1c(O[C@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCCC3 238900845 KKIRUQQQAGIULB-BRWVUGGUSA-N 441.524 3.755 0 50 IHAA CCCc1ccc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)o1 1857676314 FJORZSSCHXZXLC-HSZRJFAPSA-N 430.520 3.642 0 50 IHAA COc1ccc(C(=O)NCCCn2nc(C)cc2C)cc1Oc1ccc(CN)cc1F 1857688300 BGGDLVOSLHLTPU-UHFFFAOYSA-N 426.492 3.719 0 50 IHAA CSc1cc(C(=O)N[C@H]2CCN(C(=O)c3cncc(Cl)c3Cl)C[C@@H]2C)ccn1 1875383115 HCYHCRIURRQPON-NHYWBVRUSA-N 439.368 3.786 0 50 IHAA C[C@@H](C(=O)N[C@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1 2325827569 KFPHRCLDMVIXSI-ORAYPTAESA-N 443.872 3.997 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3c(OC)ccc(F)c3F)CC1)OCC2 2356155321 CAJYHWIWNMHCKQ-UHFFFAOYSA-N 433.451 3.695 0 50 IHAA COc1ccc(CCNC(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)cc1 673731 HWTPRAGVLAEHCE-UHFFFAOYSA-N 432.520 3.649 0 50 IHAA CCOC(=O)c1sc(NC(=O)[C@H](C)Oc2ccc(OC)cc2)c(C(=O)OCC)c1C 944750 LQTBAEQQGUJPTD-ZDUSSCGKSA-N 435.498 3.825 0 50 IHAA CC(=O)c1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c1 1142868 XZZXGTGDPTUSCK-UHFFFAOYSA-N 436.533 3.761 0 50 IHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2c(F)cccc2Cl)c1 2882887 ZFROWVPQFCCQKE-UHFFFAOYSA-N 425.865 3.924 0 50 IHAA COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c1 9804728 CPVCHFVYBLRTDF-SANMLTNESA-N 431.488 3.754 0 50 IHAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NCCc3ccco3)CC2)cc1 11790132 NIJJYWIZVLQHIR-UHFFFAOYSA-N 447.535 3.739 0 50 IHAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CCCC[C@@H]1CCn1cccn1 12019916 DNQQBNHESWFYPD-HXUWFJFHSA-N 446.555 3.937 0 50 IHAA COc1ccc(CNC(=O)c2cn(C3CCCC3)cc(C(=O)N(C)CC(C)C)c2=O)cc1 12035694 BFUMBIIDRKWSOH-UHFFFAOYSA-N 439.556 3.630 0 50 IHAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccc(F)cc3F)n2)ccc1C 16652079 NHWUSIIAACGTJL-CYBMUJFWSA-N 426.423 3.655 0 50 IHAA Cn1cc(CCCC(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)c2ccccc21 206250906 HOVMURBJIXDEEC-JOCHJYFZSA-N 430.508 3.696 0 50 IHAA CN1CC[C@@H](C(=O)Nc2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)[C@@H](c2cnn(C)c2)C1 849523741 XKMDVYBUGGIFNE-WOJBJXKFSA-N 432.503 3.777 0 50 IHAA Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(=O)n(-c2ccccc2)n1C 829526 OEFYIRJWQFIDKI-UHFFFAOYSA-N 438.491 3.755 0 50 IHAA Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 1115503 PEPHYGUHNFHDPS-UHFFFAOYSA-N 434.443 3.873 0 50 IHAA Cc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1163747 HQNSEDTZGYPQJS-UHFFFAOYSA-N 440.540 3.950 0 50 IHAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)OCC(=O)c1ccccc1 1468058 RICOWIXXHFTCFY-UHFFFAOYSA-N 430.489 3.848 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc(F)cc1 2856854 BIWWFMWIHFMAQS-UHFFFAOYSA-N 435.702 3.646 0 50 IHAA COc1ccc([C@]2(CC(=O)NC[C@@H](C)c3ccccc3)CC(=O)N(C3CCCC3)C2=O)cc1 12097745 LLQUHOVKFXQPIY-WINIVTDRSA-N 448.563 3.945 0 50 IHAA CCOC(=O)c1n[nH]cc1CN(CC(C)C)CC1CCN(Cc2ccccc2OC)CC1 12300021 AIZDYLGNKHGFMC-UHFFFAOYSA-N 442.604 3.965 0 50 IHAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)c2cc(-c4ccccc4)no2)CC3)n1 14987005 IBPRTRIGQBDPDN-FQEVSTJZSA-N 430.508 3.604 0 50 IHAA COCc1ccc(C(=O)N2CCCC[C@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)o1 15068677 CWINGFFDEHIOAC-SFHVURJKSA-N 440.525 3.886 0 50 IHAA COc1cccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 15822131 IBIRRTBQLIXWFL-UHFFFAOYSA-N 444.940 3.860 0 50 IHAA COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)N[S@@](=O)c1ccc(C)cc1 22204319 ATVYPGKTMJLHSB-JPZYQRIQSA-N 436.533 3.644 0 50 IHAA CC(C)(C)OC(=O)NCCN(CCO)C(=O)c1ccc(-c2nc3ccccc3s2)o1 170597372 HVFUWVPFVGKJQD-UHFFFAOYSA-N 431.514 3.516 0 50 IHAA O=C(C[C@H]1N=C(O)N(Cc2ccccc2Cl)C1=O)Nc1nc(-c2ccccn2)cs1 252571093 XQKMCAGIFSWYGD-OAHLLOKOSA-N 441.900 3.512 0 50 IHAA Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1C[C@H](C)OC2(CCOCC2)C1 468491324 FREUYSUOPPYFCM-HNNXBMFYSA-N 432.517 3.858 0 50 IHAA CCOC(=O)c1cnn(-c2cccc(NC(=O)N[C@H](CCO)c3ccc(F)cc3)c2)c1C 1875254475 BGQAHCTYMIVKPT-OAQYLSRUSA-N 440.475 3.742 0 50 IHAA CS(=O)(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 2325818416 LVFVBKQULJRERK-OAQYLSRUSA-N 430.913 3.592 0 50 IHAA CS(=O)(=O)N1CCN(c2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)CC1 624260 HPMDIEDDAPOEQN-UHFFFAOYSA-N 449.576 3.539 0 50 IHAA aggregator COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 656757 GHNWXSZWNXPKQD-UHFFFAOYSA-N 436.961 3.947 0 50 IHAA Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 724281 JMDBQXNOPSYNIN-UHFFFAOYSA-N 431.686 3.775 0 50 IHAA C[C@H](Cc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3 1068210 COUKLZMONLHDCX-CYBMUJFWSA-N 442.610 3.964 0 50 IHAA CC(=O)Nc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 1142400 FANKZZPSOCWIRL-UHFFFAOYSA-N 443.569 3.916 0 50 IHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(O)c2)cc1 1226927 SKUSFCDZVYCFMF-UHFFFAOYSA-N 449.492 3.838 0 50 IHAA COC(=O)C(C)(C)[C@@H]1c2c(ccc3ccccc23)OC(=O)[C@@H]1C(=O)NCc1ccccc1 2841586 YNDZCVDCPKJDSR-FCHUYYIVSA-N 431.488 3.974 0 50 IHAA COc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)n2C)c(OC)c1 10299587 SJLMVBANEQUJNU-UHFFFAOYSA-N 432.933 3.807 0 50 IHAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C[C@@H]4COCCO4)CC3)cc2)c(C)c1 12152055 QMHKBURSRNTMFX-XMMPIXPASA-N 437.584 3.872 0 50 IHAA CCC[C@]1(C2CCN(Cc3c[nH]c4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12154836 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Cc1sc(NC(=O)c2ccc([C@]3(C)NC(=O)NC3=O)cc2)nc1-c1ccc2c(c1)CCC2 480904812 IITFFCUVZVHCKO-DEOSSOPVSA-N 446.532 3.914 0 50 IHAA CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1C 892722570 ZLIKVPPWFFHEGL-MRXNPFEDSA-N 429.542 3.769 0 50 IHAA C[C@]1(c2cccc(CNC(=O)N3CCc4c(-c5ccccc5)cccc43)c2)NC(=O)NC1=O 1320290731 ZAEABSHVKMMAGE-AREMUKBSSA-N 440.503 3.681 0 50 IHAA CN1Cc2ccccc2[C@H](NC(=O)CCC(=O)NC(c2ccccc2)c2ccccc2)C1=O 1461672484 NRPPCTKJGFHCMA-SANMLTNESA-N 441.531 3.502 0 50 IHAA Cc1c(C)c2cc(O)c3c(c2oc1=O)[C@@H](c1cc2cccc4c2n(c1=O)CCC4)CC(=O)O3 1857526450 HPFNVNMIGVHVDI-QGZVFWFLSA-N 443.455 3.818 0 50 IHAA O=C(NCc1ccc(-c2cc[nH]n2)cc1)N[C@@H](CO)c1ccc(Br)c(F)c1 1875263196 UAMGCMDFYQLXTQ-SFHVURJKSA-N 433.281 3.511 0 50 IHAA c1cnc(-c2nc(NC[C@@H]3CC4(CCNCC4)CO3)c3c4c(sc3n2)CCCC4)cn1 1875334592 WGSCMFXYDCSAEW-HNNXBMFYSA-N 436.585 3.598 0 50 IHAA CC(C)CC(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)c1ccc(Br)cc1)c1ccccc1 2325747328 RZXQWZXNZXIYBL-GQWLDOHISA-N 447.373 3.891 0 50 IHAA C[C@@H]1CCc2nc(O)c(-c3noc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2C1 2325850032 KAAZSZQAUDYZBM-CYBMUJFWSA-N 442.541 3.706 0 50 IHAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1)c1ccccc1 664802 SIWCTDIXRQWLJK-MOPGFXCFSA-N 438.549 3.982 0 50 IHAA Cc1cc(Cl)ccc1N(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccccc1 778597 JZHZIPFHIOAFKO-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA CC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 1064256 LSFJTECIRHDVIG-UHFFFAOYSA-N 426.469 3.862 0 50 IHAA CCOc1ccccc1N1CCN(C(=O)c2cn(Cc3cccc4ccccc34)nn2)CC1 11933160 HDSSVTBSYGJQAM-UHFFFAOYSA-N 441.535 3.841 0 50 IHAA CN1CCC(N(C)Cc2cccc(OC[C@@H]3CCCN(C(=O)c4ccoc4)C3)c2)CC1 19811432 PTSDYCGDAKLQLO-OAQYLSRUSA-N 425.573 3.737 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2cccc(OC)c2)CN1CC(c1ccccc1)c1ccccc1 32511657 KBFKXPODAZXPOB-IGKIAQTJSA-N 443.591 3.806 0 50 IHAA CCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(CSc3ccccc3)s2)CC1 59759609 QZXAHHMTVLQULA-UHFFFAOYSA-N 433.603 3.943 0 50 IHAA O=C1CCc2cc(OC[C@H](O)CNC(=O)Nc3ccc4c(c3)Cc3ccccc3-4)ccc2N1 480059746 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N=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(=N)N)cc3)CC2)cc1 3986719 KUNDLEJVAIBADY-UHFFFAOYSA-N 437.588 3.595 0 50 IHAA investigational CC[C@H]1CCCCN1C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 11661645 MPEWLIGEGFKERL-INIZCTEOSA-N 428.982 3.548 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)CCCn2cncn2)C1)Nc1ccc(C(F)(F)F)cc1 11775436 ZKQQQXJXKAKDSD-INIZCTEOSA-N 437.466 3.735 0 50 IHAA COc1ccc(CCC(=O)NC[C@H]2Cc3cccc(-c4nc(C)cc(C)n4)c3O2)cc1OC 11841819 UWBQRHZXAMAVML-HXUWFJFHSA-N 447.535 3.830 0 50 IHAA Cc1n[nH]c(C)c1CNC(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 11878469 FWAVDTDJIQMTEX-LJQANCHMSA-N 430.556 3.505 0 50 IHAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCCc1ccccc1Cl)C2)c1ccco1 11963198 GNDHULRXSFYIME-CYBMUJFWSA-N 443.912 3.746 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@H](NCCc1ccncc1)CC3 12243035 LCPLBQUDIHJESR-LJQANCHMSA-N 434.540 3.730 0 50 IHAA O=C(c1ccc(-n2cccn2)cc1)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 12243162 DNDPAECHLKFKHS-QFIPXVFZSA-N 442.523 3.946 0 50 IHAA COC(=O)c1cc(C)sc1NC(=O)N1CCN(Cc2cc(Cl)ccc2OC)CC1 13324909 SUQAFMDZCFXSOB-UHFFFAOYSA-N 437.949 3.855 0 50 IHAA O=C1CCN(C(=O)c2ccc(F)c(F)c2F)CCN1Cc1ccccc1C(F)(F)F 14964732 MNIMKFLXUAAKHI-UHFFFAOYSA-N 430.348 3.997 0 50 IHAA CC[C@@H](C)n1cc(C(=O)NCc2cccc(F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 15001456 YDEJMDFDAGDNNB-QGZVFWFLSA-N 427.520 3.905 0 50 IHAA CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1 19632074 SOEYUDFSHJCWTE-UHFFFAOYSA-N 440.565 3.644 0 50 IHAA COC(=O)C[C@@H](c1cccnc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409414556 XDCCQCNAPGPDHU-FQEVSTJZSA-N 431.492 3.676 0 50 IHAA COc1ccc(N2C[C@@H](C(=O)NCc3cc4cc(Br)ccc4[nH]3)CC2=O)cc1 466350776 WOVCFOXWITZVGU-AWEZNQCLSA-N 442.313 3.608 0 50 IHAA COc1ccc(CCN(C)C(=O)c2nc(-c3ccc(F)cc3)nn2C)cc1Br 2325822521 AFLMQJXIHOVSBU-UHFFFAOYSA-N 447.308 3.707 0 50 IHAA COc1ccc(C)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 876923 CVTXZPDUONPJGX-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA COc1ccccc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccccc1 1139400 POADREFWEGCMHZ-UHFFFAOYSA-N 438.505 3.732 0 50 IHAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1nc2ncccn2n1 11753474 REJNWLHTFVCYLH-JOCHJYFZSA-N 438.491 3.792 0 50 IHAA COc1ccccc1CC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1 11844375 DJSWLTUTRZDFFY-UHFFFAOYSA-N 432.524 3.859 0 50 IHAA CC(C)CCN1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 11913288 FPEJKEYTIXLJNF-MHZLTWQESA-N 448.611 3.916 0 50 IHAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)[C@H]1COc3ccccc3O1)O2 12185313 YXDWZJKBKRQCMR-KBMIEXCESA-N 429.472 3.816 0 50 IHAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)CCN2CCCCC2=O)CC1 12385878 UOZMIFWYAXVMER-UHFFFAOYSA-N 443.632 3.794 0 50 IHAA COc1cccc(CN(C)Cc2ccc(OC)c(OC[C@@H](O)CN3CCCCC3)c2)c1 12430367 BIUJLWDMKAQXQP-QFIPXVFZSA-N 428.573 3.561 0 50 IHAA CC1=NN(C(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)[C@@](O)(C(F)(F)F)C1 13960006 UFFYPQZYWNWMFN-HNNXBMFYSA-N 437.205 3.699 0 50 IHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccsc1)CC2 14746319 WPTTVPJWQPAIOU-UHFFFAOYSA-N 427.570 3.584 0 50 IHAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1ccc(F)cc1 15769550 FRLSKNCWTUZFAA-BKUYFWCQSA-N 446.459 3.824 0 50 IHAA CN(CCc1cnn(C)c1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 23337376 ILOWCPNDTAHMOF-UHFFFAOYSA-N 446.595 3.821 0 50 IHAA CC(C)ON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216187990 CJOKNKQCRKVNOX-YUGWGPBPSA-N 427.926 3.773 0 50 IHAA O=C(Nc1ccc2ncccc2c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 238882055 CDSKVFQQEZQMHN-JVAGSPMVSA-N 437.499 3.592 0 50 IHAA COc1cccc(C(=O)COc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)c1 239173946 OZCJJVZTRAHVEG-IFQWMDHTSA-N 429.472 3.514 0 50 IHAA CCc1nc2cc(N)cc(C(=O)N[C@@H](c3ccccn3)C(F)(F)F)c2n1CCCOC 299761731 ZJWBAASSEGWOBS-IBGZPJMESA-N 435.450 3.646 0 50 IHAA CC(=O)Nc1ccc(CN2CCOc3ccc(CN4C[C@H](C)O[C@H](C)C4)cc3C2)s1 299768050 IFJOAAUYKKHELM-CALCHBBNSA-N 429.586 3.710 0 50 IHAA Cc1cccc(CNC(=O)Cc2noc([C@H]3CCCN(c4ncnc5sccc45)C3)n2)c1 445705958 YXBKIZSQWJZMDG-KRWDZBQOSA-N 448.552 3.626 0 50 IHAA COc1cccc(/C=C(\C(=O)Nc2ccc3nc(C4CCC4)[nH]c3c2)n2nnnc2C)c1 749384650 VSUKLEKOEILXKL-CIAFOILYSA-N 429.484 3.771 0 50 IHAA CC(C)CC1(CNC(=O)[C@H]2CC(=O)N(c3nnc(Cc4ccccc4)s3)C2)CCC1 1857737624 VVSIDPOMFOLDNF-SFHVURJKSA-N 426.586 3.814 0 50 IHAA C[C@H](CNC(=O)C(=O)N(CCCO)[C@@H]1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 1875259808 RFKPSRXWSAPRJA-IIBYNOLFSA-N 448.485 3.824 0 50 IHAA Cc1noc(CSc2ccc(C(=O)N3CCN(C4Cc5ccccc5C4)CC3)cc2)n1 2325727866 HCRYJTUIILYASE-UHFFFAOYSA-N 434.565 3.596 0 50 IHAA COc1ccccc1Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 1031073 SHPZSWHSDXNCCY-UHFFFAOYSA-N 431.539 3.583 0 50 IHAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 2736299 FHGUADWSOUTVHJ-UHFFFAOYSA-N 445.500 3.979 0 50 IHAA Cc1cccc(Nc2ccc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)nn2)n1 11697201 FGCGQLSGTKCAAT-UHFFFAOYSA-N 426.883 3.679 0 50 IHAA CN(CCC1CCOCC1)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 11819540 SJMMOKBUJMZLPG-UHFFFAOYSA-N 440.613 3.959 0 50 IHAA COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc3[nH]ccc3c1)CCO2 11872451 XTLUAXAKFUKRMW-HSZRJFAPSA-N 447.535 3.730 0 50 IHAA Cc1ccc(OCC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3sccc3C)C2)cc1 11981308 NFSQWUKBWUMJDU-UHFFFAOYSA-N 449.576 3.962 0 50 IHAA CN(C(=O)C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)C(C1CC1)C1CC1 12227279 SEMUSVVSLZMPPR-RUZDIDTESA-N 445.607 3.656 0 50 IHAA CC(C)c1nc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCC3CC3)C2)cs1 14532235 DXZDYBKBKVOGKK-IBGZPJMESA-N 427.570 3.546 0 50 IHAA Cc1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(C)(C)C)c1 19367197 FAXRMUHAIIMNQH-OAQYLSRUSA-N 440.584 3.579 0 50 IHAA CCN(CC)CCOC(=O)c1ccc(NC(=S)NC(=O)/C=C\c2cccs2)cc1 32650143 QXCNARFESUEBTL-QXMHVHEDSA-N 431.583 3.773 0 50 IHAA CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 35877327 BDJPBEGGXNSQNB-UHFFFAOYSA-N 435.549 3.542 0 50 IHAA Cc1ccc([C@@H]2C[C@H]2C(=O)N2CCC(O)(c3scnc3Br)CC2)s1 225489171 RSTUPQXNTUQBMX-VXGBXAGGSA-N 427.389 3.889 0 50 IHAA O=C(Cc1ccccc1)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F 1213656 QOGLYQCECLFBGG-KRWDZBQOSA-N 427.220 3.879 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1 2871754 AMHJAGLVTUMATL-UHFFFAOYSA-N 432.542 3.714 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)Cc1ccccc1 2876877 KJWYXEDMPSEIOE-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)Cc2cn(C)nc2C)c1 12074003 RSPDKTQHROEVOK-UHFFFAOYSA-N 440.588 3.795 0 50 IHAA COCc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)o1 12152466 GTYFYVNLOIYKPS-SFHVURJKSA-N 443.573 3.516 0 50 IHAA COc1cccc(OC[C@@H]2CCCN(C(=O)CN3Cc4cc(C)ccc4O[C@H](C)C3)C2)c1 12280974 RWZQDGVQZIPSSQ-NHCUHLMSSA-N 438.568 3.904 0 50 IHAA Cc1ccccc1CSc1nnc(CN(C)Cc2cn(C)nc2C)n1C[C@@H]1CCCO1 12281384 BZHLDKJGJHZLCZ-NRFANRHFSA-N 440.617 3.732 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(S(=O)(=O)c2ccsc2)C1 12431924 UBBFEXWXRXVVAF-LJQANCHMSA-N 429.510 3.603 0 50 IHAA C/C=C(\C)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14538236 ICLXHDHHNKUFOQ-WSVFEZOKSA-N 432.568 3.889 0 50 IHAA O=C(c1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 14878693 UVYBHHVIIPASBI-HJKZNEBBSA-N 443.591 3.787 0 50 IHAA O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCN(C(=O)c2ccco2)CC1 16489736 PRVFMPZXHSBGGX-UHFFFAOYSA-N 428.448 3.595 0 50 IHAA O=C(Nc1ccccc1O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 16606456 JTANOCOZQPCVJA-UHFFFAOYSA-N 429.325 3.738 0 50 IHAA O=C(c1cc(COc2cncc(Cl)c2)on1)N1CCCN(Cc2cccs2)CC1 20916017 FDDNGARZZGGADN-UHFFFAOYSA-N 432.933 3.712 0 50 IHAA O=C(NCc1ccccc1Cl)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 61718114 TYVRHOICFQMFLM-UHFFFAOYSA-N 446.942 3.978 0 50 IHAA O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)c(F)cnc21 66054263 UCNMDGJGCWPQLN-UHFFFAOYSA-N 436.633 3.670 0 50 IHAA in-vitro CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@]12NC(=O)N(Cc1cccc3cccnc13)C2=O 170647409 XFASOVMXYUSYLI-HOYKHHGWSA-N 438.528 3.740 0 50 IHAA Cc1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239309010 HDGXAMFZBUFNBI-IFQWMDHTSA-N 428.488 3.779 0 50 IHAA CC(=O)N[C@](C)(C(=O)N1CCN(c2ccccc2C)CC1)c1cccc(C(F)(F)F)c1 1875255497 BOXAIYONRSRMMU-QFIPXVFZSA-N 433.474 3.714 0 50 IHAA O=C(NCC[C@H]1c2ccccc2CCN1C(=O)c1cccc2[nH]ccc12)c1ccnc(O)c1 1875360403 HKJJCCJILRNUOM-QHCPKHFHSA-N 440.503 3.828 0 50 IHAA CCOC(=O)[C@@H]1c2ccc(OC[C@@H]3C[N@@]3CC(C)C)cc2CCN1C(=O)OC(C)(C)C 1875385646 YAODZILUCNQQGJ-CTIGNXTNSA-N 432.561 3.803 0 50 IHAA C[C@@H]1CC=C(C(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)CC(C)(C)C)CCO3)CC1 2332238282 KCFBPRFDMCQKCJ-XADJAQJJSA-N 438.634 3.991 0 50 IHAA COc1c(Br)cc2c(C)c(C(=O)N3CCOCC3)oc2c1Br 754075 HTGOUAGUWLGIND-UHFFFAOYSA-N 433.096 3.747 0 50 IHAA O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1129677 ROAIZVAXIPSFEH-UHFFFAOYSA-N 426.563 3.938 0 50 IHAA CCOC(=O)C[C@@H](NC(=O)c1cc2cccc(OC)c2oc1=O)c1ccccc1Cl 2696552 PQHHAUBCWXPDQM-QGZVFWFLSA-N 429.856 3.879 0 50 IHAA O=C1c2ccccc2C(=O)N1CCCc1nc2c3c4c(sc3ncn2n1)CCCCC4 2879301 CYZUVQBUVAOQHE-UHFFFAOYSA-N 431.521 3.837 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 2962804 AEHDVPCDNKTLRZ-INIZCTEOSA-N 430.526 3.679 0 50 IHAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 6573925 PEEROKBAFPSORK-ROUUACIJSA-N 445.585 3.625 0 50 IHAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(C(=O)C2(c4ccccc4)CC2)CC3)c1 11965981 RVSBAJRWXZMEOL-HSZRJFAPSA-N 432.564 3.714 0 50 IHAA COCC(=O)N(Cc1ccc(OCCc2cccs2)c(OC)c1)Cc1ccccn1 12056899 UOGKSGGKNYIJSB-UHFFFAOYSA-N 426.538 3.948 0 50 IHAA Cc1nc(CN(C)[C@H]2CCc3c(c(C(=O)N(C)C)nn3CC3CCCCC3)C2)cs1 14749577 PSSJQBVQBSHVRT-IBGZPJMESA-N 429.634 3.919 0 50 IHAA CC[C@@H](C)n1cnc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)c2cccc(OC)c2)c1 222139583 AKUXIFWXCWERAH-XMSQKQJNSA-N 443.569 3.787 0 50 IHAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2 239038849 FAUADYRSRSQEFX-LBTBCDHLSA-N 428.554 3.714 0 50 IHAA O=C(CN1CCN(CCn2ccc3cc(Cl)ccc32)CC1)N1CCCc2ccccc21 253419583 PYNMXSSAGBXLDL-UHFFFAOYSA-N 436.987 3.892 0 50 IHAA COC(=O)[C@]12[C@H]3[C@@H]4CCC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@@H](CC[C@H]6[C@]1(O)[C@]54COc1ccccc1)[C@H]32 257358179 SADGSCBNNOBNKL-XWBJPFMMSA-N 432.560 3.780 0 50 IHAA O=C(c1cnc2c(F)cccc2c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 431270874 SZPXMJLAOOLLJQ-UHFFFAOYSA-N 449.507 3.674 0 50 IHAA CCCN1CCC[C@H](CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)oc2C)C1 670434331 PMKBOQUCJKCFQX-CYBMUJFWSA-N 435.468 3.662 0 50 IHAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)c2n[nH]c3c(OC)cccc23)c1 813497999 IVWDWSMWXVIZAW-NRFANRHFSA-N 431.492 3.956 0 50 IHAA C[C@@H](NC(=O)c1cccc(S(=O)(=O)C(F)F)c1)c1nc2ccccc2n1C(F)F 1351749751 UALGUHIWCRERAV-SNVBAGLBSA-N 429.395 3.919 0 50 IHAA COc1ccc(NC(=O)c2cc(C)nc3ncnn23)cc1OCc1ccc2ccccc2n1 1875387293 ADPBXPFWGAQAGC-UHFFFAOYSA-N 440.463 3.821 0 50 IHAA CC(C)(C)c1ccc(CCNC(=O)Nc2ccc(F)c(NC(=O)Cn3cncn3)c2)cc1 2325699564 YQQNGTPHDBYLSR-UHFFFAOYSA-N 438.507 3.718 0 50 IHAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(OC)c4)cc3n2)cc1 980497 XAKBFVMLTRTRQJ-UHFFFAOYSA-N 447.520 3.873 0 50 IHAA O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1Cl 1148468 XKWIMKCZOUWULT-UHFFFAOYSA-N 438.130 3.673 0 50 IHAA O=C(c1nc2ccccn2c1CN[C@H](CCn1ccnc1)c1ccccc1)N1CCCC1 11819168 UIKIQPAEPWFVOY-OAQYLSRUSA-N 428.540 3.688 0 50 IHAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CSc2ncccn2)CC1 12202003 IRUHFURDRFTWIM-UHFFFAOYSA-N 427.570 3.764 0 50 IHAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccoc1)CC2 14534733 YKCSXCPFRMHMPS-UHFFFAOYSA-N 438.572 3.952 0 50 IHAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](OCc3ccccc3)C2)(Cc2cccs2)N1 14977965 XLDIOEMRXLGTBV-GBXCKJPGSA-N 426.582 3.927 0 50 IHAA CC[C@@H](C)n1cc(C(=O)NCCCc2ccncc2)c(=O)c(C(=O)N2CCCCCC2)c1 14983145 QEOVGSPVOACBGC-LJQANCHMSA-N 438.572 3.593 0 50 IHAA O=C(NC1CCCCCCC1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCC2)c1=O 15000966 OBTAXRWYVXNKFK-HXUWFJFHSA-N 443.588 3.542 0 50 IHAA Cc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)c(Cl)c1 169757850 WKXXPRKAIZTEGB-IBGZPJMESA-N 446.290 3.818 0 50 IHAA O=C(NCCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)c1c(F)cccc1Cl 169775623 CYRWVSMJWZDOSZ-UHFFFAOYSA-N 428.826 3.525 0 50 IHAA Brc1ccccc1CN1CCC(NCc2ccc(CN3CCOCC3)o2)CC1 170616017 JNYOTOSEELZYDH-UHFFFAOYSA-N 448.405 3.629 0 50 IHAA COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)c1 195468217 QXSLRTUWBUCMBW-XEAGOBSMSA-N 444.487 3.514 0 50 IHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCCN21 229886573 FLDJJCYEBBLJOE-OKYOBFRVSA-N 428.410 3.541 0 50 IHAA Cc1cccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccccc2)c1C 245239231 GRSGMORQJVKUDN-IFQWMDHTSA-N 426.516 3.961 0 50 IHAA O=C([C@H]1C[C@]12CCc1ccccc12)N1CCCN(C(=O)[C@@H]2C[C@]23CCc2ccccc23)CC1 487576745 QDUCXEXBHCBVGY-BXCBQBLLSA-N 440.587 3.856 0 50 IHAA O=C(Cc1csc(N2CCCC2=O)n1)N1CCC[C@H](c2nc3c(s2)CCCC3)C1 491137640 MRYXAKGGSCSIBM-AWEZNQCLSA-N 430.599 3.554 0 50 IHAA COc1ccc2cc(-c3oc4cc(C)n(CCC(=O)O)c(=O)c4c3CC(=O)O)ccc2c1 1857526826 ZZFAGOLBOFDWAC-UHFFFAOYSA-N 435.432 3.834 0 50 IHAA CN(C)CCN1C(=O)CC[C@@H]1CCn1ccnc1-c1nc(-c2ccc(F)cc2)cs1 1857696176 QDIUVFBFABGUSH-GOSISDBHSA-N 427.549 3.755 0 50 IHAA O=C([C@H](c1ccccc1)N1CCc2ccccc21)N1CCn2c(nnc2CC(F)(F)F)C1 1875263107 MMIGXINIMJWNNG-NRFANRHFSA-N 441.457 3.529 0 50 IHAA O=C(N[C@@H](n1cnc2c(N3CCCCC3)ncnc21)C(Cl)(Cl)Cl)c1ccco1 2675012 RAWUNBOYWDOVKU-INIZCTEOSA-N 443.722 3.708 0 50 IHAA Cc1ccc(SCCNC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 2814439 QNXMJFYVTSSMJB-UHFFFAOYSA-N 447.409 3.976 0 50 IHAA COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 4178298 VTWDGQWUEHMBQQ-UHFFFAOYSA-N 441.480 3.653 0 50 IHAA N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1 4797463 HDGYXQGPCFNBEH-IBGZPJMESA-N 428.964 3.501 0 50 IHAA CCCc1cc(C(=O)N2CCC(n3nccc3NC(=O)c3ccc(OC)cc3)CC2)no1 11763178 BIAMTCSZTSZJKN-UHFFFAOYSA-N 437.500 3.562 0 50 IHAA O=C(Cn1cc(NC(=O)c2ccccc2F)cn1)N[C@@H](c1ccccc1)c1ccncc1 11785768 JVJZDSZHROVATO-QHCPKHFHSA-N 429.455 3.575 0 50 IHAA Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccc5ccccc5c4)CC3)O2)n(C)n1 11910225 WRFPLNSPRPNEPB-HSZRJFAPSA-N 432.568 3.825 0 50 IHAA Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)s1 11932972 UZCRDKSYNPOADG-UHFFFAOYSA-N 438.509 3.711 0 50 IHAA O=C(NC[C@@H]1CCC2(CCN(C(=O)C3(c4ccccc4)CC3)CC2)O1)c1ccccc1F 12200360 QHFRNXOKEXLZFV-FQEVSTJZSA-N 436.527 3.828 0 50 IHAA COc1ncccc1C(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12586091 JKQACDHXTKLWKI-XMMPIXPASA-N 449.595 3.591 0 50 IHAA COc1ccc(C2(CNC(=O)Cn3cc(NC(=O)c4ccccc4)cn3)CCCC2)cc1 14991081 PYVBLTBUKQOXSE-UHFFFAOYSA-N 432.524 3.772 0 50 IHAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccccc1)CC2 14992345 ZVURMIMNMCSOSV-CDDKBXLESA-N 429.568 3.660 0 50 IHAA O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 16488145 ZEYVLOSDDQLQTF-CYBMUJFWSA-N 441.322 3.628 0 50 IHAA COC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@@]2(C)C(=O)c1ccc(C)cc1 100758706 LKUVEEAONGORLW-CZAAIQMYSA-N 429.266 3.822 0 50 IHAA Cc1ccc(-c2cc(N3CCCN(C(=O)c4nn(C)c5ccccc45)CC3)[nH]n2)cc1C 169780211 MDKMYVAVDDTWHC-UHFFFAOYSA-N 428.540 3.933 0 50 IHAA COc1ccccc1N(CC(=O)N[C@H]1CCCC[C@H]1C)S(=O)(=O)c1ccc(C)cc1 242302058 YPFCQWXLVUUICW-QUCCMNQESA-N 430.570 3.894 0 50 IHAA Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1CN[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1 742392798 SEAWFGJAQPXGPJ-KHIZAZIESA-N 426.870 3.952 0 50 IHAA O=C(NC[C@@H]1CC(c2ccc3c(c2)CCO3)=NO1)c1c[nH]nc1-c1cc2ccccc2o1 801338449 HVLFLWPPVYKSKJ-KRWDZBQOSA-N 428.448 3.681 0 50 IHAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 1776004701 YASXZTRMWYNOHY-UHFFFAOYSA-N 429.542 3.726 0 50 IHAA COc1cc2nc(N3CCc4c(ccc(Br)c4C)C3)[nH]c(=N)c2cc1OC 1875334739 BMHCMHUYVAVRBP-UHFFFAOYSA-N 429.318 3.693 0 50 IHAA CCc1nc(COC2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)CC2)no1 2325819394 DAMVKBJRPSDPCP-DLBZAZTESA-N 434.334 3.706 0 50 IHAA COC[C@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(C(=O)OCc2ccccc2)[nH]1 2325877756 ZHDVGWRLVRCWCP-SFHVURJKSA-N 428.435 3.637 0 50 IHAA Cc1c(Cl)cccc1N(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccccc1 6122843 UHNAEYJCRLCAIY-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA Cc1cc(C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)n(C)n1 12166596 VXEWRGNYANRWFB-NRFANRHFSA-N 447.535 3.906 0 50 IHAA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1cn2ccsc2n1 12167781 DWVCNDPOYAGQQO-PXNSSMCTSA-N 444.516 3.701 0 50 IHAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCCc2cscn2)c1 12387539 MAUBGUXMRMFPAG-UHFFFAOYSA-N 429.586 3.910 0 50 IHAA O=C(c1ccccc1OC1CCN(Cc2ccccc2OCCO)CC1)N1CCCCC1 12440045 MCCLNYZNHATPIL-UHFFFAOYSA-N 438.568 3.727 0 50 IHAA CC1=NN(C(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)[C@](O)(C(F)(F)F)C1 13960041 BQRVWFQTSYBUHJ-OAHLLOKOSA-N 437.205 3.699 0 50 IHAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 14533191 LLCOHVYDTANFFM-UHFFFAOYSA-N 443.551 3.548 0 50 IHAA CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1cccc(OC)c1)CC2 14534803 HBOGLEAOPCBDAC-UHFFFAOYSA-N 449.551 3.878 0 50 IHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1Cc1ccccc1Cl 14991700 PTZSPGFVPRJAGW-UWJYYQICSA-N 439.943 3.984 0 50 IHAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCN1CCOCC1 15071669 NNANYGYJVDZTRN-UHFFFAOYSA-N 426.511 3.938 0 50 IHAA CC(=O)Cc1nsc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2C(C)C)n1 16650826 JBDXJASRXOYIRG-UHFFFAOYSA-N 438.435 3.645 0 50 IHAA COc1ccc(CN(C)[C@@H]2CCCN(CCCc3ccccc3)C2)cc1Cn1cncn1 22916632 QVCVVWDADCUKGN-RUZDIDTESA-N 433.600 3.864 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2ccccn2)n1CCCc1ccccc1 55099388 JQYLYBVZOMGYLS-LJQANCHMSA-N 426.586 3.898 0 50 IHAA O=C(C1=NN(c2ccccc2)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12)c1ccccc1 100486645 VHJSCQSNCPYRRD-PZJWPPBQSA-N 429.863 3.957 0 50 IHAA aggregator Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)cc1C 252695451 ZZSQDHGSNRGFRY-YEMUBGRISA-N 438.612 3.710 0 50 IHAA biogenic N=C(O)CCOc1ccccc1NS(=O)(=O)c1cnc(Cl)c(Br)c1 328596269 ZRNVNLTVZABKAR-UHFFFAOYSA-N 434.699 3.602 0 50 IHAA COCCN=c1nc(Sc2ccc(Cl)cn2)[nH]c(Sc2ccc(Cl)cn2)n1 1875391206 YRAMALZKLXXDJU-UHFFFAOYSA-N 441.369 3.751 0 50 IHAA COc1ccc2[nH]c(CN3CCCCN4CCCC[C@@H]4CC(=O)NCCC3)c(C)c2c1 2100533608 ASSRUHMMASJVMC-HXUWFJFHSA-N 426.605 3.832 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1-c1nnc2c3ccccc3c(C)nn12 1114235 FFZAFZWGTVLLBU-UHFFFAOYSA-N 435.553 3.982 0 50 IHAA COc1ccc([C@H](CC(=O)OCC(=O)c2ccccc2)NC(=O)Cc2ccccc2)cc1 3623350 UPHIIPGILDJRTG-QHCPKHFHSA-N 431.488 3.911 0 50 IHAA O=C1N(c2cccc(C(F)(F)F)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 4199431 PNTDTKMOCWCINB-CVEARBPZSA-N 430.835 3.971 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 4761242 UROYZANJRMCQNS-WAOWUJCRSA-N 426.513 3.576 0 50 IHAA O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 9731059 YOPYKYNZONDJML-UHFFFAOYSA-N 444.940 3.879 0 50 IHAA COc1ccc(CN(C)c2nc(CN(C)Cc3ccon3)nc3ccccc23)cc1OC 12130720 VOLGXMAGKSHXKU-UHFFFAOYSA-N 433.512 3.903 0 50 IHAA CCCc1cc(CN(C)Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)n[nH]1 12208021 WJELDTUPUPLFFQ-UHFFFAOYSA-N 447.649 3.955 0 50 IHAA COCc1ccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)o1 12297527 BOGZMNHNXHPHQP-UHFFFAOYSA-N 438.528 3.867 0 50 IHAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2cc(C)n(C)n2)CC1 12304590 CPJQEQQHFSCCRX-UHFFFAOYSA-N 431.584 3.987 0 50 IHAA Cc1cc(C)nc(CCNC(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)n1 12464606 QSNUGGMSFWXTNE-UHFFFAOYSA-N 439.947 3.891 0 50 IHAA O=C1C[C@H](C(=O)N2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C2(CCCCC2)O1 15002104 LPOGDTDXQKGPTI-JOCHJYFZSA-N 434.536 3.667 0 50 IHAA CCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3c(C)cccc3CC)C2=O)cc1 101159931 WIPDZAXCVOQVBH-IBGZPJMESA-N 426.538 3.960 0 50 IHAA COc1cc(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@H](CCO)C2)c(Cl)cc1O 104412939 GBXPZNRZQWBBIY-HXUWFJFHSA-N 448.991 3.748 0 50 IHAA CC(C)OC(=O)c1cc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc(C(=O)OC(C)C)c1 138466076 FJKZTTSZCFHTJP-KODHJQJWSA-N 431.485 3.502 0 50 IHAA O=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1 754668805 CIMAOBOOYUZDOQ-UHFFFAOYSA-N 435.491 3.531 0 50 IHAA Cc1cccc(C[C@H](CO)NC(=O)c2ccc(Cn3cc(-c4cccs4)nn3)cc2)c1 1875325138 ILFPZOFHCNQQLE-OAQYLSRUSA-N 432.549 3.697 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)[C@H](c3ccc(F)cc3)N(C)C)CC1)OCC2 2356154703 GVCSMPCBSCWTIG-QHCPKHFHSA-N 442.531 3.536 0 50 IHAA O=C(O)[C@@]1(Cc2ccccc2)CCN(c2nc(-c3ccccc3)nc3c2CCC3)C[C@H]1O 2356164675 CASZZSGOCNZXDM-ATIYNZHBSA-N 429.520 3.517 0 50 IHAA COc1ccccc1OCC(=O)Nc1ccccc1NC(=O)COc1ccccc1OC 1150162 SWPQDXXCUUMPQD-UHFFFAOYSA-N 436.464 3.739 0 50 IHAA Cc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3I)ccc12 1183363 UAZOFGBZEJLPAM-UHFFFAOYSA-N 435.217 3.724 0 50 IHAA biogenic Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 2859149 DFCUVAFBCQTTOP-UHFFFAOYSA-N 438.549 3.842 0 50 IHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H]2CCCN(C)C2)O3)c1 11975662 HQYNQJIRQUUSMS-KXBFYZLASA-N 444.959 3.786 0 50 IHAA COc1cc(C[C@]2(CCC(=O)N3CC[C@@H](c4ccc(F)cc4)C3)CCC(=O)N2)ccc1F 12156356 XYBUGXMRQPHXFY-KBMIEXCESA-N 442.506 3.961 0 50 IHAA O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCOCC1)Nc1ccc(Cl)cc1 20110100 ILVBAYOUVJIBOV-WMZHIEFXSA-N 442.991 3.677 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)Cc2ccc3ncccc3c2)n1Cc1ccccc1 67714325 CGVLTSRTBIVEMZ-UHFFFAOYSA-N 434.565 3.905 0 50 IHAA COc1ccc([C@@H]2Cn3nnc(-c4noc(-c5ccc(Cl)cc5OC)n4)c3CO2)cc1 169769061 LNWGHXKTDQONET-SFHVURJKSA-N 439.859 3.937 0 50 IHAA O=C(c1c(F)cccc1F)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169778637 ANQIXRSHSUJIPQ-UHFFFAOYSA-N 436.422 3.751 0 50 IHAA COC(=O)c1cc(Br)c(S(=O)(=O)N2CCC=C(c3ccccc3)C2)s1 790443396 UKHYZGIYERJQKM-UHFFFAOYSA-N 442.356 3.775 0 50 IHAA COCCc1noc(CN2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)n1 1857705371 DUUCUHBLLLMGOJ-QFIPXVFZSA-N 442.604 3.720 0 50 IHAA CN(C)S(=O)(=O)c1ccc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)cc1 1075041 ZZSOSDOFQYMDSW-UHFFFAOYSA-N 433.489 3.766 0 50 IHAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 2624290 VUIOSEACIBBIFJ-GOSISDBHSA-N 437.521 3.509 0 50 IHAA C[C@H](CNC(=O)c1cc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)c1ccccc1 8611868 QHAPPVHCACNMKP-GOSISDBHSA-N 439.581 3.886 0 50 IHAA CCOC(=O)C1=NN[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 9272189 MJFSNBVEFYRPBX-JKSUJKDBSA-N 435.705 3.960 0 50 IHAA COCCC(=O)NCc1nc(-c2ccccc2NC(=O)CCOc2ccccc2)oc1C 12054292 DNLHMINMGXJJAG-UHFFFAOYSA-N 437.496 3.710 0 50 IHAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCc3n[nH]c4c3CCC4)CC2)cc1 12150950 PVHQMADRURAKDU-UHFFFAOYSA-N 445.567 3.675 0 50 IHAA COc1cc(/C=C/CN2CCC3(CC2)C[C@H]3C(=O)N(C)Cc2cscn2)ccc1O 12192071 FLRWCJSFOQWDJZ-RTLBZRNLSA-N 427.570 3.631 0 50 IHAA CCC(=O)N(Cc1ccc(OCc2cc(OC)cc(OC)c2)cc1)[C@H]1CCCCNC1=O 12196301 SYORBIHBVSQGKR-QHCPKHFHSA-N 440.540 3.690 0 50 IHAA C[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1Cl 12364866 MNBVVFPIOHHHOR-AWEZNQCLSA-N 428.945 3.841 0 50 IHAA Cc1cc(C)n(CCN(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)n1 12439540 BLDDPIIDGJJFLO-UHFFFAOYSA-N 447.583 3.711 0 50 IHAA CN(Cc1nccs1)C(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 12714675 RAZILNCJZVLVSW-GOSISDBHSA-N 433.581 3.964 0 50 IHAA COc1ccccc1-c1cc(C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2n1 16392687 UXFJEQXMRSNJRT-UHFFFAOYSA-N 425.492 3.663 0 50 IHAA CC(C)OC(=O)[C@H](Cc1ccccc1)N1COc2ccc3c4c(c(=O)oc3c2C1)CCC4 19911045 IHCPBFYGCWDTAF-QFIPXVFZSA-N 433.504 3.997 0 50 IHAA Cc1cc(C)c(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)cc1C 20776114 GWWZMTOVRYNYHY-OAQYLSRUSA-N 447.583 3.518 0 50 IHAA O=C1CCCCN1c1ccc(C(=O)N2CCOC[C@@H]2c2nc(-c3cccs3)no2)cc1 225661492 RGEMUUOJHANYFP-QGZVFWFLSA-N 438.509 3.529 0 50 IHAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1sccc1C(=O)NCc1ccco1)[C@@H]2C(=O)O 225828325 IEZTXZCSFNOOQM-DTTOXWODSA-N 428.510 3.903 0 50 IHAA Cc1c(S(=O)(=O)N(C)c2ccc(Br)cn2)cnn1-c1ccc(Cl)cc1 328594219 ZMWPTOVUXCMEQX-UHFFFAOYSA-N 441.738 3.817 0 50 IHAA Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)NCCC(N)=O)c3)c3ccccc3n2)o1 728493860 SSIASJOYLITGMF-UHFFFAOYSA-N 442.475 3.661 0 50 IHAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)c2ccc(-c3ncnn3C)cc2)c1 1875258544 NPTBAJFZWLDZJX-DEOSSOPVSA-N 442.519 3.867 0 50 IHAA CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)/C=C/c1cccc(-c2ccc(Cl)cc2)c1 1875302278 IFWYLTHNRLHAFI-RLZVKSRLSA-N 432.973 3.854 0 50 IHAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1c(C)n[nH]c1C 2804474 VWEOBEWENVGAQW-UHFFFAOYSA-N 428.345 3.996 0 50 IHAA CCOc1cc(CNCc2cc(NC(C)=O)cc(C(=O)N3CCCC3)c2)ccc1OC 11968443 NBOPWJYSVHVDKH-UHFFFAOYSA-N 425.529 3.578 0 50 IHAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccccc2C(=O)OC)CC1 12054196 YOWCMSYHRJVTRK-QGZVFWFLSA-N 432.517 3.610 0 50 IHAA COc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 12382156 CTGZBGWJJCSXLU-ACSPXDACSA-N 444.915 3.735 0 50 IHAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)[C@@H](C)Oc1ccccc1)C2 14530800 YNNFTOWAYRVMBC-GOSISDBHSA-N 438.572 3.564 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NC3CCCCCC3)cnc21 14534792 DUZLQUZVYZMDQL-HNNXBMFYSA-N 428.533 3.953 0 50 IHAA Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(Cl)c2)C4)cn1 14987450 NJSOLZOCWGXFKO-QGZVFWFLSA-N 439.972 3.540 0 50 IHAA Cc1cc(=O)c(C(=O)N2CCCCC2)c(CC2CCCC2)n1CCCN1CCCC1=O 15072862 RDNRBVDGDFKPAQ-UHFFFAOYSA-N 427.589 3.528 0 50 IHAA COc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C(C)C)n4n3)C2)cc1Cl 32103898 IDYLQDAERDUUCX-AWEZNQCLSA-N 428.924 3.765 0 50 IHAA Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2/sc3ncnn3c2=O)ccc1OC(C)C 33305388 WTWSYIIJSFTQJP-CIAFOILYSA-N 443.532 3.647 0 50 IHAA O=C(CN1CCOCC1)Nc1ccc(Br)cc1C(=O)c1cccc(Cl)c1 170619427 AFETZGNEKSEFCR-UHFFFAOYSA-N 437.721 3.604 0 50 IHAA COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(OC)c1 195393383 DBNVSRVFBCRPDT-MGZPOFJBSA-N 444.487 3.514 0 50 IHAA O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239025486 BRUQSFDXZJCSQY-BLTUZGSGSA-N 446.934 3.943 0 50 IHAA CC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)c1 239308829 GZKUFCZDPHINBR-PPMYUTJDSA-N 426.472 3.699 0 50 IHAA C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCCC[C@H]1c1nc3ccccc3s1)C2=O 239433427 XROQYLQZQPBBHA-LPXYKDPNSA-N 440.569 3.851 0 50 IHAA O=C(O)[C@H]1c2ccccc2CCN1C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1 486008050 ORONUXNXPOAJKS-LJQANCHMSA-N 430.489 3.820 0 50 IHAA O[C@H]1CN(Cc2sc3ccccc3c2Cl)CC[C@@H]1N1CCN(c2ccccn2)CC1 1565515342 YWOFLDYFUIFTFI-OALUTQOASA-N 443.016 3.707 0 50 IHAA CN1CCC(Cn2ccnc2-c2cnc(NC[C@@H]3CCCO3)nc2)(c2ccccc2)CC1 1857672445 CGNJPTNPKKTJKV-QFIPXVFZSA-N 432.572 3.595 0 50 IHAA COC(=O)[C@H](NC(=O)[C@@H]1CC(c2cc(F)ccc2F)=NO1)c1ccc(C(C)(C)C)cc1 1875309338 ISQMWLSLIGCXKQ-VQTJNVASSA-N 430.451 3.786 0 50 IHAA O=C(N=c1nc(-c2cccc(C(F)(F)F)c2)[nH]s1)c1cccc(Cn2ccnn2)c1 1875315872 KRVAPXRMBNXOIL-UHFFFAOYSA-N 430.415 3.538 0 50 IHAA COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCc1cc(C(F)(F)F)cs1 2325874207 DNNKKWTYSHIWBV-UHFFFAOYSA-N 429.825 3.606 0 50 IHAA COC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1cccs1 633292 MYAULMJJNAXFME-FNGUVFISSA-N 446.553 3.623 0 50 IHAA O=C(NCc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 1069472 ZNFKFIQIBXWFOO-KSSFIOAISA-N 445.401 3.597 0 50 IHAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(F)cc3)[C@H](c3ccco3)C2)c1 1077216 OBQSILNMLBMLTI-IBGZPJMESA-N 427.457 3.782 0 50 IHAA CCc1ccc(N2C=C(C(=O)OC)C(c3ccc(OC)cc3OC)C(C(=O)OC)=C2)cc1 1122694 QYTYUJUTNQJRDH-UHFFFAOYSA-N 437.492 3.984 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 1173437 PDISDMMSIRINOA-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cnccn1 2376019 HVNAXIMBVPJOQS-UHFFFAOYSA-N 433.335 3.557 0 50 IHAA CCC(=O)N1CCN(c2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1 8671992 HUBYVXIFXNYTLY-UHFFFAOYSA-N 439.409 3.563 0 50 IHAA COc1cc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccccc2F)cc(OC)c1OC 11934497 VLDXHWXPIYVRSQ-KRWDZBQOSA-N 425.460 3.845 0 50 IHAA O=C(NC[C@H]1Cc2cc(F)cc(-c3cccnc3)c2O1)c1cccc(Cn2cccn2)c1 12510834 DQHBUQDQBDWOIG-JOCHJYFZSA-N 428.467 3.866 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1 12596839 VHYGEAATFCOGGX-SANMLTNESA-N 431.536 3.960 0 50 IHAA CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1C 13601928 VSKJDWYVJYLRDV-KRWDZBQOSA-N 437.290 3.634 0 50 IHAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCC[C@@H](C)O)cnc2n1CCC(C)C 14533142 BORXPSHUIYMEMW-OAHLLOKOSA-N 442.516 3.897 0 50 IHAA COc1ccc(CN(C)CCN2CCCCC2)cc1OC[C@@H](O)CN1CCCCCCC1 19227668 BYULNGMJTMXUNP-DEOSSOPVSA-N 447.664 3.619 0 50 IHAA COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3cccc4ccccc34)n2)CC1 54313805 XETUCDCBAKTEOF-UHFFFAOYSA-N 441.539 3.681 0 50 IHAA COc1cccc(CCNCc2ccccc2OC[C@H](O)CN2CCc3ccccc3C2)c1 96879104 VKXRRVTUOUECCA-AREMUKBSSA-N 446.591 3.826 0 50 IHAA COc1ccccc1N(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)C(=O)c1ccccc1C 239309989 HZMFNTWEHUTWIU-VPOPLMJOSA-N 442.515 3.661 0 50 IHAA CN1CCN(S(=O)(=O)c2c(Cl)cccc2Br)[C@H](c2ccccc2)C1 326391891 KTIQKNOFLHBNOV-INIZCTEOSA-N 429.767 3.780 0 50 IHAA O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)N1CCN(C[C@H]2CCOC2)CC1 489581681 KLLJTZAHLRKUFT-GOSISDBHSA-N 431.483 3.621 0 50 IHAA COC(=O)c1coc(CN2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)n1 1857707059 XWJOFKDMKAZFNL-OAQYLSRUSA-N 441.572 3.923 0 50 IHAA Cc1ccc(C[C@@H](CNC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)cc1 1875263043 CQYKUYWFAADVNT-BJKOFHAPSA-N 444.531 3.916 0 50 IHAA C[C@@H]1CC(n2nc(-c3ccc(N(C)C)cc3F)nc2COC2CCOCC2)C[C@@H](C)O1 1875341500 VLXOMEFNHKDJDF-HZPDHXFCSA-N 432.540 3.974 0 50 IHAA C[C@@H](OCc1cn(CCCCC(=O)O)nn1)C(=O)N(Cc1cccc(F)c1)C1CCCC1 1875356041 RSTQREJPSYVXIT-QGZVFWFLSA-N 446.523 3.549 0 50 IHAA 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Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cccnc2)CC3)c1 12097628 UYJXWMFHOROHQH-QHCPKHFHSA-N 446.599 3.865 0 50 IHAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 13468478 NZSHAVJSBHJRRK-CQSZACIVSA-N 434.732 3.895 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(F)cc3)cnc21 14542949 LYDJJFMIWUVBLP-OAHLLOKOSA-N 440.475 3.569 0 50 IHAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H]1CCCN2CCCC[C@H]12 14986375 VGGDMNISFGKUKC-HFSMHLIXSA-N 448.007 3.804 0 50 IHAA CN(C1CCOCC1)C1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1 14987852 HHJVILVMAIETDJ-UHFFFAOYSA-N 425.548 3.835 0 50 IHAA O=C1C[C@@H](C(=O)N2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)C2(CCCCC2)O1 15002101 LPOGDTDXQKGPTI-QFIPXVFZSA-N 434.536 3.667 0 50 IHAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(CCc2ccccc2)[C@@H](CCO)C1 20455920 PTDHVCAMJXFRPV-VWLOTQADSA-N 436.575 3.740 0 50 IHAA CC(C)N1CCC(N2CCN(Cc3cn(C(C)C)c4ccccc34)C[C@H]2CCO)CC1 39399931 RMYJHOZUZPXLPL-XMMPIXPASA-N 426.649 3.964 0 50 IHAA C[C@H](c1ccncn1)N(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 55041900 NGTZPGFADIYKBR-QGZVFWFLSA-N 434.569 3.694 0 50 IHAA CSc1cccc(NC(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)c1 67630226 CRQUDSYMKISPHH-UHFFFAOYSA-N 426.590 3.851 0 50 IHAA CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@@H]1/C=C/c1ccccc1 169692291 XPPRYOYKKOSLAZ-UUNXDAEASA-N 430.541 3.956 0 50 IHAA COc1cc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCCCN2C3=O)cc(OC)c1OC 169766308 HITUXCHLXNNFOF-NRFANRHFSA-N 439.512 3.757 0 50 IHAA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253501615 OTNAVSJAMNLXPF-FFBGOSLXSA-N 432.557 3.744 0 50 IHAA CCOc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C3=C2C(=O)OC3)cc1 263616209 HPTZYJXYRRJGHI-HSZRJFAPSA-N 449.507 3.725 0 50 IHAA CC(=O)N1c2ccc(S(=O)(=O)Nc3cc(-c4cc(C)ccc4F)[nH]n3)cc2C[C@H]1C 436192196 SISWOJSDNJCNRO-CYBMUJFWSA-N 428.489 3.623 0 50 IHAA O=S(=O)(N[C@@H]1CCc2ccc(-c3ccccc3)cc21)c1ccc2nc(O)nc(O)c2c1 494353947 WELKVXNIGXFDMQ-OAQYLSRUSA-N 433.489 3.674 0 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COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)c1 226358138 NTYHAIHECWWSLF-RVHYNSKXSA-N 435.476 3.661 0 50 IHAA COc1nc2c(cc1C(=O)N1CCOc3ccc(Cl)cc3C1)C(=O)N(C1CCCC1)C2 1506397077 PHQNJPSMKWCNSR-UHFFFAOYSA-N 441.915 3.677 0 50 IHAA O=C1OC[C@@]2(Cc3ccccc3)CN(Cc3cnc4c(-c5ccccc5)cnn4c3)CCN12 1857677896 PZMAVHRESQRUBH-AREMUKBSSA-N 439.519 3.646 0 50 IHAA COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CC(=O)Nc2ccccc21 1875257399 ISFOLNORTIJLNH-YCRPNKLZSA-N 439.512 3.503 0 50 IHAA O=C(Nc1cccc(C(=O)N2CCC[C@H]2Cc2cccnc2)c1)[C@@H]1Cc2ccccc2O1 1875352854 RRRLUHADCGVJQW-UPVQGACJSA-N 427.504 3.871 0 50 IHAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 886330 KLJDLZWREAWLFQ-UHFFFAOYSA-N 444.896 3.903 0 50 IHAA COc1ccc(-c2nc3n(n2)C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)S3)cc1 1096587 FEYCSCIJNFMICP-QGZVFWFLSA-N 427.482 3.857 0 50 IHAA O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 1221178 SAPQNNGAIHFCSH-YRSZXAOTSA-N 429.859 3.975 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccccc2F)cc1 2992621 XLEZDCARCDAZRT-UHFFFAOYSA-N 438.590 3.977 0 50 IHAA COC(=O)N[C@@H](S[C@@H](NC(=O)OC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 3122237 DDXIKMIMFZIUPE-ZXZARUISSA-N 442.963 3.824 0 50 IHAA CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2NC(=O)c2nsc3ccccc23)C1 8599185 LSZLJEGUSWTHQQ-HNNXBMFYSA-N 437.521 3.964 0 50 IHAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3N2)cc1 884713 KJZRTLWCOAHVFA-WMZOPIPTSA-N 432.450 3.824 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2cnn(-c3ccc(C)cc3)c2)C[C@H]1CCO 104519254 AMSZZSSVNKECGN-RUZDIDTESA-N 434.584 3.648 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cnn(C)c2C)C4)cc1 20599037 XVZZDGHIQLUDJR-IBGZPJMESA-N 433.581 3.504 0 50 IHAA O=C1N[C@@](NCCc2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(OC(F)(F)F)cc1 12376320 JGYMGBYBHVYYGK-QGZVFWFLSA-N 447.335 3.732 0 50 IHAA C[C@@H](NC(=O)C1(S(=O)(=O)c2ccccc2)CCOCC1)c1ncc(-c2ccccc2)o1 486428260 ZCPMKTCEOZUPOB-QGZVFWFLSA-N 440.521 3.542 0 50 IHAA C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 241586386 OVNONBJEWCHLPN-WMZOPIPTSA-N 443.594 3.509 0 50 IHAA O=C(CN1CCOCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 19418723 PZHRCTBRZIHLJD-UHFFFAOYSA-N 437.721 3.604 0 50 IHAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](Sc4[nH]c(=O)sc4[C@H]3c3ccccc3)C2=O)cc1 239309408 HOWMAEFMTWUHGU-LZLYRXPVSA-N 438.530 3.631 0 50 IHAA CC(=O)c1ccc(N2CCN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)CC2)c(F)c1 109383727 XFQMBLYHRWYXHT-UHFFFAOYSA-N 434.515 3.852 0 50 IHAA O=Cc1ccccc1S(=O)(=O)N1CCC[C@@H]1c1ccc(I)cc1 743050098 GNACTWOPRQJJSY-MRXNPFEDSA-N 441.290 3.630 0 50 IHAA O=C(NC[C@H]1CCCN1C(=O)[C@@H]1C[C@]12CCc1ccccc12)[C@H]1C[C@@]12CCc1ccccc12 772819751 VHZZGEUIRPGMQV-KKRCKIFXSA-N 440.587 3.902 0 50 IHAA C[C@@H]1C[C@]2(CCO1)CN(C(=O)c1ccc3c(c1)C[C@@H](c1ccccc1)OC3=O)C[C@@H](C)O2 797584963 AKHKYNFRFFXANA-YCRIZACASA-N 435.520 3.939 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2cccc3cccnc23)CC1 11720369 RTVXTTFAFPXBOS-UHFFFAOYSA-N 449.551 3.663 0 50 IHAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CCCC[C@H]1CCn1cccn1 12019919 DNQQBNHESWFYPD-FQEVSTJZSA-N 446.555 3.937 0 50 IHAA CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@@H](NCc1cnc3ccccc3c1)C2 14742338 QCMIXASDVBUNPT-HXUWFJFHSA-N 443.551 3.964 0 50 IHAA COc1ccc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3OC)C2)cc1 14965899 QQPCZRRMSGKLMF-OAQYLSRUSA-N 439.600 3.620 0 50 IHAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(=O)[nH]c4)C3)cc2)c1 19741054 BBAJTTIPGWOYFE-FQEVSTJZSA-N 431.492 3.541 0 50 IHAA Cc1ccc(C2(C(=O)N[C@H]3CCN(c4ccccc4C(F)(F)F)C3=O)CCOCC2)cc1 478911154 MCVCSXFPSRXUOT-IBGZPJMESA-N 446.469 3.984 0 50 IHAA O=C(Nc1ccc(C(=O)NC[C@H]2CCCO2)c(Cl)c1)N[C@H]1CCc2cc(O)ccc2C1 1875265076 GSHRTHKKOYZCTQ-QFBILLFUSA-N 443.931 3.633 0 50 IHAA CCc1oc2ccccc2c1C(=O)NCCN(C(=O)[C@@H]1COc2ccccc2O1)C1CC1 2325827556 JWOPAUSMMKUJIH-QFIPXVFZSA-N 434.492 3.556 0 50 IHAA COC[C@@H](Cc1ccc(F)cc1F)NC(=O)c1ccc(C(=O)OCc2ccccc2)[nH]1 2325877755 ZHDVGWRLVRCWCP-GOSISDBHSA-N 428.435 3.637 0 50 IHAA Cc1cc(C)cc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1 1214003 ICBFBCYOVLPDBX-UHFFFAOYSA-N 438.505 3.866 0 50 IHAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1214192 YUOAKYRBFXXEQI-UHFFFAOYSA-N 440.525 3.836 0 50 IHAA COc1ccc(Cn2nnc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2N)cc1 1238564 IBGWKVDCTAJGLG-UHFFFAOYSA-N 429.480 3.749 0 50 IHAA Cc1cc(C(=O)N2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)n(C)n1 11786097 OGBHRJKTNLKFRZ-UHFFFAOYSA-N 428.540 3.736 0 50 IHAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NC3CCCCCC3)cc2Cl)CC1 12092066 FKEAKKWTAXGGLE-UHFFFAOYSA-N 428.982 3.595 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cccc(C(=O)OC)c2)C1 12385774 CEVSOQXDGRKTJD-DEOSSOPVSA-N 445.462 3.780 0 50 IHAA O=C(c1nc2sccn2c1CNCCCOc1cccnc1)N1CCCCCCC1 12444691 WUUFPJKACWKQIF-UHFFFAOYSA-N 427.574 3.756 0 50 IHAA Cc1ccc(-n2c(N(C)C)nc(CN3CCC(N4CCO[C@H](C)C4)CC3)c2Cl)cc1 170616039 PFTPLVAVOBPUBM-GOSISDBHSA-N 432.012 3.585 0 50 IHAA CN1CCC(N(c2ccc(Br)cc2)S(=O)(=O)c2cccc(F)c2)CC1 170617401 NZQXAKUZHVFKSD-UHFFFAOYSA-N 427.339 3.878 0 50 IHAA O=C(O)c1ccc(S(=O)(=O)NCCc2cccc(OCc3ccccc3)c2)cc1F 871929732 IGGQPALFQVDNNB-UHFFFAOYSA-N 429.469 3.624 0 50 IHAA Cc1ccc(C[C@@H](CNC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)cc1 1875263053 DYEGKWMKIFEJJV-XZOQPEGZSA-N 430.504 3.526 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2nncs2)cc1)c1cc(C(F)(F)F)cs1 1875317297 UAKOJWKYOKVKIG-UHFFFAOYSA-N 434.446 3.672 0 50 IHAA Cc1nocc1C(=O)N1Cc2ccccc2[C@@H](CNC(=O)c2cncc3ccc(F)cc23)C1 1875358704 GUWWNYWUYUNAIB-SFHVURJKSA-N 444.466 3.840 0 50 IHAA CO[C@@H]1C[C@H]2CN([C@@H](C)c3nc(O)c4c(C)c(C)sc4n3)Cc3cccnc3N2C1 2325757706 SLATZCTUYNPLEO-RRQGHBQHSA-N 425.558 3.579 0 50 IHAA COc1cc(C)sc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CCc1cnc2ccccc2c1 2325828111 ZCGASNMJBXAABY-OALUTQOASA-N 435.549 3.671 0 50 IHAA CCOc1c(OC)cccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21 812706 GGXUYGKSUYAIBQ-FQEVSTJZSA-N 435.484 3.622 0 50 IHAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc(OC)c1OC 909683 OBZRZDWDXVSSIM-FQEVSTJZSA-N 441.553 3.761 0 50 IHAA COC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c1 2353304 SSLMJQJPZYCDHN-UHFFFAOYSA-N 436.338 3.802 0 50 IHAA CC(C)(C)OC(=O)N[C@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2569782 MJZDTTZGQUEOBL-HXUWFJFHSA-N 440.496 3.893 0 50 IHAA biogenic COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccccn4)cc3n2)c1 6427157 DQAGBTOFCDOJNR-UHFFFAOYSA-N 427.386 3.749 0 50 IHAA C[C@@H](NC(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O)c1nc2ccccc2[nH]1 11788938 JCMDOVRTGZJMCU-OAHLLOKOSA-N 447.539 3.613 0 50 IHAA CCn1nc(C)c(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1C 12449211 PEFWBBWWYOWQTH-UHFFFAOYSA-N 447.583 3.888 0 50 IHAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)[C@H]3CCOC3)C4)cccc2n1 14748648 ROEXUWGGOQKQFU-IBGZPJMESA-N 443.547 3.703 0 50 IHAA Cc1nccn1CCC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2Oc2cccnc2)C1 15074269 FRFQBFJYVMACKQ-LJQANCHMSA-N 433.512 3.646 0 50 IHAA COc1ccc(-n2cc(CNCCN3CCN(C)CC3)c(-c3ccccc3Cl)n2)cc1 20915687 QMGNBFZDUXTVMX-UHFFFAOYSA-N 439.991 3.538 0 50 IHAA CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CCCC2 36383287 ZHMAOEMOPVGYMC-UHFFFAOYSA-N 427.570 3.564 0 50 IHAA biogenic CCN1c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2C(=O)N2CCCCC[C@H]21 169765965 UTUTVMSCZFWSRK-DEOSSOPVSA-N 438.616 3.959 0 50 IHAA CC(C)Cn1nc(C(=O)N2CCC[C@@H](n3ccc(C(F)(F)F)n3)C2)c2ccccc2c1=O 170593916 DLNZYJCDWBKKDW-OAHLLOKOSA-N 447.461 3.745 0 50 IHAA O=S(=O)(NC[C@@H](c1ccc(F)cc1F)N1CCCC1)c1ccc(Br)cc1 238950186 WWWJSGIZGWSKTM-SFHVURJKSA-N 445.329 3.843 0 50 IHAA Cc1cnc(O)n1-c1ccc(C(=O)N[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2)cc1 733986636 DGLQHIKVASOEAZ-INIZCTEOSA-N 446.429 3.794 0 50 IHAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCNC(=O)[C@H]3c3ccccc3F)ccc21 784578532 QBYGSRIBZYIQOT-XZOQPEGZSA-N 444.462 3.593 0 50 IHAA Cc1ccc([C@H](CN2CCOCC2)NC(=O)Cc2sc(SC(F)F)nc2C)cc1 792857198 KCKPCCLMAUJNJJ-INIZCTEOSA-N 441.569 3.807 0 50 IHAA N[C@@H]1CCO[C@H]([C@@H]2CCCN(C(=O)c3nn(-c4cc(Cl)ccc4F)c4c3CCC4)C2)C1 1775988888 OFCXJLVRJBAEHO-NVAPDCRFSA-N 446.954 3.512 0 50 IHAA O=C(Nc1cccc(Cn2cccnc2=O)c1)N[C@H]1c2ccccc2CC[C@@H]1n1ccnc1 1875253147 PJCFAGLIAIZFFE-GOTSBHOMSA-N 440.507 3.538 0 50 IHAA COC(=O)c1cnc(N2CCC[C@@H]3[C@H](NC(=O)[C@H](C)CC4CCCC4)C(C)(C)[C@@H]32)nc1 1875336496 GOOLYMYMLYRAOT-GEALJGNFSA-N 428.577 3.589 0 50 IHAA CCCCn1ncc(C(=O)N2CC[C@@H](NC(=O)C(C)(C)c3ccc(F)cc3F)C2)c1C 2325827495 ICSOFHIDCHVHFI-QGZVFWFLSA-N 432.515 3.578 0 50 IHAA O=C(N[C@@H](Nc1ccc(I)cc1)C(=O)c1ccccc1)c1ccco1 631491 SOEJJZVTVGVTGX-GOSISDBHSA-N 446.244 3.935 0 50 IHAA O=S(=O)(c1cc(F)c(F)cc1F)N1CCC[C@@](CO)(Cc2cccc(Cl)c2)C1 11998383 IXMUPOGWEQYRAE-LJQANCHMSA-N 433.879 3.763 0 50 IHAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(CC[C@@H](C)O)CC1 12037630 JHKUGBWXJHEUQL-ATIYNZHBSA-N 425.617 3.624 0 50 IHAA COc1ccccc1CN1C[C@H](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CCC1=O 12057748 MIBWTVOLECAVIP-MRXNPFEDSA-N 438.421 3.908 0 50 IHAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)COc2ccc(Cl)cc2C)CC3)n1 12211927 UGGWDTNDLAQPIU-HXUWFJFHSA-N 441.959 3.676 0 50 IHAA CCOC(=O)c1cnn(-c2ccccn2)c1CN1CCC(O)(c2ccc(Cl)cc2)CC1 12243337 IUQDBRZNOIQCQD-UHFFFAOYSA-N 440.931 3.581 0 50 IHAA O=C(N[C@@H](c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1)OCc1ccccc1 12336403 UGNVJLOMZYWKCH-OAQYLSRUSA-N 425.462 3.814 0 50 IHAA Fc1cc(F)cc(-n2ncc3c2CCC[C@@H]3NCc2cnc(N3CCOCC3)s2)c1 12592608 MKSIRQJYWLSEEK-IBGZPJMESA-N 431.512 3.611 0 50 IHAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)[C@@H]3CCOC3)C4)cccc2n1 14748647 ROEXUWGGOQKQFU-LJQANCHMSA-N 443.547 3.703 0 50 IHAA COc1cc(C[C@@]2(CCC(=O)NCc3cc4cc(F)ccc4[nH]3)CCC(=O)N2)ccc1F 14880832 YLCDZSRPNYNXGY-XMMPIXPASA-N 441.478 3.743 0 50 IHAA Cc1csc2ncc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)n12 16649423 HHEGTMPZMNVWGM-UHFFFAOYSA-N 444.560 3.612 0 50 IHAA Cc1cc(S(=O)(=O)N2CCC[C@H](CNC(=O)c3cc4ccccc4[nH]3)C2)c(C)s1 23368092 WGUIIMPVXFKGTN-MRXNPFEDSA-N 431.583 3.677 0 50 IHAA CCn1c(=O)oc2cc(S(=O)(=O)N(Cc3cccnc3)Cc3ccccc3C)ccc21 170597013 XQYAHBZARNPOIZ-UHFFFAOYSA-N 437.521 3.709 0 50 IHAA CCn1ccnc1CN(C(=O)[C@@H](C)SC)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 225669067 VOXYCENVNWSPLO-SJORKVTESA-N 436.622 3.773 0 50 IHAA CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)[C@H](c2ccncc2)C1 225844860 VROGBAUUGAIZAG-IBGZPJMESA-N 432.471 3.592 0 50 IHAA O=C1CN(c2ccc(NCc3cn(Cc4ccccc4)nc3-c3cccnc3)cc2)CCN1 237930995 OBNVXQZRYPXJEI-UHFFFAOYSA-N 438.535 3.542 0 50 IHAA CC(=O)c1ccccc1OC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239174064 PFCCQGBPUASYFH-PWCQDKJGSA-N 427.456 3.666 0 50 IHAA O=CN[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCCN(c2cccc(F)c2)C1 241815946 SEIIDCLSHFIROO-OXQOHEQNSA-N 438.330 3.575 0 50 IHAA CCCCCNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 248251560 JDZOWKQXEHPTLN-BFMBIBTESA-N 448.604 3.687 0 50 IHAA CC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cnc3Br)cc21 253428735 NZGBBARJTPFZEX-UHFFFAOYSA-N 430.711 3.528 0 50 IHAA O=C(CN(Cc1nc(O)c2ccccc2n1)C[C@H]1CCCO1)N[C@H]1CCCc2ccccc21 253531061 ZNZZYOKLXXWFPI-KNQAVFIVSA-N 446.551 3.510 0 50 IHAA O=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1Cc1cccc(C(F)(F)F)c1 263619500 YXUIWLJLZGPKQB-UHFFFAOYSA-N 446.414 3.731 0 50 IHAA O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1cccc(C(=O)NC[C@@H]2[C@H]3Cc4ccccc4[C@H]32)n1 488704607 RNQLRSCPVMYOAQ-SEJQVYAISA-N 449.554 3.713 0 50 IHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CC(C)C)C[C@@H]21 1875241751 GBIJNGDZIIDMSY-RBUKOAKNSA-N 438.524 3.596 0 50 IHAA COc1cc(OC)c(N2C[C@H](C(=O)N[C@H]3CCc4ccc(C)cc43)CC2=O)cc1Cl 2325722623 JXWCFHPFXRGRBA-QAPCUYQASA-N 428.916 3.822 0 50 IHAA O=S(=O)(c1ccc(I)cc1)N1CCC(Cc2ccccc2)CC1 644479 SWOCOSAUWJGVQB-UHFFFAOYSA-N 441.334 3.935 0 50 IHAA Cc1cc2nc3s/c(=C\c4cc5c(cc4Br)OCO5)c(=O)n3c2cc1C 832912 XAPSNQMIGCAGJR-FMQZQXMHSA-N 429.295 3.565 0 50 IHAA Nn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1 1077493 CWIOXUIIEHWTNH-UHFFFAOYSA-N 438.738 3.806 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc(C)c(C)c2c1=O 2351861 XLFQPWPJXQGIGI-UHFFFAOYSA-N 431.539 3.612 0 50 IHAA Cc1sc2nc(SCC(=O)NC[C@@H]3CCCO3)n(-c3ccc(F)cc3)c(=O)c2c1C 2849550 KTLBNRDVNPTOLR-INIZCTEOSA-N 447.557 3.590 0 50 IHAA CC(C)Cn1c(CN2CCn3cccc3[C@H]2C)cnc1S(=O)(=O)Cc1ccccc1 11819215 HROIFBMFWUIFKJ-LJQANCHMSA-N 426.586 3.891 0 50 IHAA COC(=O)[C@@H](NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)C(C)C 12570344 ALNFEBYRSNLYID-DEOSSOPVSA-N 438.568 3.700 0 50 IHAA COc1cc(C(=O)NCc2cccc(SC)c2)ccc1OC1CCN(C(C)=O)CC1 14977310 AGNSFAIQJCRYTR-UHFFFAOYSA-N 428.554 3.737 0 50 IHAA Cc1c(C(=O)N(C)Cc2ccccc2)sc2ncnc(NCCCN3CCCC3=O)c12 14978932 OIUHHSHLROJPLJ-UHFFFAOYSA-N 437.569 3.696 0 50 IHAA O=C(c1nc2ccc(Cl)cn2c1CNCCc1cnccn1)N1CCCCCCC1 19226871 PSLLTLCEVVRUQF-UHFFFAOYSA-N 426.952 3.516 0 50 IHAA CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC 19644569 JTHLUWVFCYKXBB-UHFFFAOYSA-N 446.504 3.764 0 50 IHAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc(=O)c2c(C)cc(C)nc21 20214927 TWQOPPFRWPAHLP-UHFFFAOYSA-N 432.933 3.821 0 50 IHAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3cnccn3)CC2)c(F)c1 55036610 SZSGSYPQAWBKSZ-UHFFFAOYSA-N 444.514 3.799 0 50 IHAA O=C(Cc1ccc(Br)cc1)N[C@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169754158 PXDMIUWNWMJROQ-SFHVURJKSA-N 443.320 3.916 0 50 IHAA COc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC 169754678 WJCWRYHJOUDNNP-INIZCTEOSA-N 439.468 3.748 0 50 IHAA O=C(O)CCN(Cc1cccc(F)c1F)C(=O)COc1cccc(Br)c1 238142806 FOANYVLODDUGEG-UHFFFAOYSA-N 428.229 3.610 0 50 IHAA CC[C@@H]1CN(CC(=O)N2CCC([C@H](O)c3ccccc3)CC2)Cc2cc(OC)ccc2O1 299766155 BUPJFLBGAHWHQM-ATIYNZHBSA-N 438.568 3.640 0 50 IHAA CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCC(=O)N4)cc2c1C 473405242 GEMWEOQZWCPPNU-UHFFFAOYSA-N 428.466 3.603 0 50 IHAA O=C1CC[C@@H]2CN(C(=O)c3cccc(NN4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)c3cccc1c32 793831795 RVNJGZJZKDUZHN-BHIYHBOVSA-N 441.487 3.685 0 50 IHAA Cc1cc(C(F)(F)F)n(C[C@H](C)CNS(=O)(=O)c2cc(-c3ccno3)sc2C)n1 1506402932 QGULNPZFDNDGNA-SNVBAGLBSA-N 448.492 3.850 0 50 IHAA COc1ccc2c(c1)CCC[C@H]2NC(=O)c1c(N2CCOCC2)noc1-c1ccccc1 1704312803 ZOHAIEUVXMLQOB-OAQYLSRUSA-N 433.508 3.994 0 50 IHAA O=C(O)CN(CCC(F)(F)F)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 1875263917 FSRLQKCTJGUHHB-UHFFFAOYSA-N 442.394 3.614 0 50 IHAA Cc1ccncc1C(=O)N(Cc1cn([C@H](Cc2ccc(Cl)cc2)C(=O)O)nn1)C(C)C 1875356727 VVKWEQUDTIOXGO-HXUWFJFHSA-N 441.919 3.554 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1Cl 797724 BAWSVFSJTCYBHU-UHFFFAOYSA-N 447.738 3.516 0 50 IHAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)cc1 1132905 VAZKRISBOUWOMS-UHFFFAOYSA-N 434.974 3.998 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccccc2)cc1 1179155 LGSMGDJXHIGKHY-UHFFFAOYSA-N 428.485 3.664 0 50 IHAA COCc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)s1 11821566 ZRPDEMHCKZEIMA-SFHVURJKSA-N 429.586 3.623 0 50 IHAA COc1ccc(/C=C/C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCc2ccccc2)cc1OC 11881445 ZNOLUZBJTOBYBI-XBFAEUMISA-N 448.563 3.705 0 50 IHAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)CCc2ccc4c(c2)OCO4)O3)n1 11980434 BOEIBIWJVZAGNF-FQEVSTJZSA-N 431.492 3.542 0 50 IHAA O=C(COc1ccccc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12441186 DIAMRVBMXCTPDL-HHHXNRCGSA-N 448.607 3.952 0 50 IHAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC[C@H]4CCCO4)c3C)C2)cc(OC)c1OC 12444630 OGMHQPXXLYTHDT-GOEBONIOSA-N 443.496 3.597 0 50 IHAA COC(=O)c1cccc(C(=O)N2CCC[C@@H]3CN(C(=O)CCc4ccccc4)CC[C@H]32)c1 14975676 OQGFKOVCUBAKLW-DHIUTWEWSA-N 434.536 3.559 0 50 IHAA CCc1nc(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)sc1C 169772824 SUVZDIVGOZLVQX-SNVBAGLBSA-N 448.346 3.644 0 50 IHAA Cc1ccc2nc3c(c(C(=O)O)c2c1)CCC/C3=C/c1cnn([C@@H]2CCS(=O)(=O)C2)c1 221859546 GHXTYFPNDZRVPE-LPPOOGIUSA-N 437.521 3.674 0 50 IHAA CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1=O 239339275 LXVPZKGPNXJKDD-VSDWSMLSSA-N 431.964 3.924 0 50 IHAA Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)C[C@@H]2C)c1 252695298 XZCQJZYHYNIVDU-KQJHBFHWSA-N 438.612 3.791 0 50 IHAA biogenic Cc1cc(NC(=O)C(=O)N2CCC(n3c(C)nc4ccccc43)CC2)nn1[C@H](C)C1CC1 484742275 YDOIEUKUTCRIGY-MRXNPFEDSA-N 434.544 3.623 0 50 IHAA COC(=O)c1ccc(NS(=O)(=O)NC(=O)c2cc(C)c(-c3ccc(F)cc3)s2)cc1 788067698 KDXBVQTXKDSBCE-UHFFFAOYSA-N 448.497 3.736 0 50 IHAA Cc1nc(SC(F)(F)F)sc1CC(=O)N[C@@H](CN1CCOCC1)c1ccccc1 798157872 MFMNJGHMNUWFBC-HNNXBMFYSA-N 445.532 3.796 0 50 IHAA O=C([C@@H]1CSC(c2ccccc2O)=N1)N1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@@H]21 849131033 TXYQKYYLEXXXKS-PMAMDCHESA-N 447.604 3.623 0 50 IHAA CCC(=O)NC1CCN(C(=O)CSc2nccn2-c2ccc(C(F)(F)F)cc2)CC1 1347710983 DVRJUWGTUPHMEZ-UHFFFAOYSA-N 440.491 3.500 0 50 IHAA CCOc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 1775964899 KTIFYUULOKILQA-BAGYTPMASA-N 431.529 3.544 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c(C)c1 1875301335 GBNDTMQUVIPMIG-KRWDZBQOSA-N 442.459 3.594 0 50 IHAA CN(C)C(=O)N[C@H](Nc1ccccc1I)C(Cl)(Cl)Cl 825910 AYNSHXBSAGJWLW-VIFPVBQESA-N 436.508 3.671 0 50 IHAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 1104408 FVIYVYLKXINABZ-OAQYLSRUSA-N 434.521 3.514 0 50 IHAA COc1cc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)c(Br)c(OC)c1OC 9559793 CJIDGDANHKPZDU-SECBINFHSA-N 436.258 3.678 0 50 IHAA Cn1c(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)nc2ccccc21 11935432 QZEVAWHHGWAYHI-UHFFFAOYSA-N 445.611 3.914 0 50 IHAA COc1ccc(-n2c(CNC(=O)Cc3cccc(C(F)(F)F)c3)nnc2SC)cc1 12152722 QWYHXEPZSFHGTI-UHFFFAOYSA-N 436.459 3.876 0 50 IHAA CN1CCC[C@H](C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)C1 12199725 UUMWIRAFOYIUMO-FQEVSTJZSA-N 425.539 3.760 0 50 IHAA COc1ccccc1OCC(=O)NC[C@@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1 12317648 AUMCAURRWMBFNQ-IBGZPJMESA-N 440.588 3.873 0 50 IHAA O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccccc1F 12376471 CDINOOVBJPABFL-UHFFFAOYSA-N 429.451 3.709 0 50 IHAA biogenic,in-vitro CC(C)COC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1I 12382312 YPUQCKAKJJBZGR-MHWRWJLKSA-N 439.249 3.854 0 50 IHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@@H]2CCCc3ccccc32)c1=O 12450406 CTSQGBQCNXPDSF-XMMPIXPASA-N 443.547 3.648 0 50 IHAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCCCc2cccnc2)cc1)C(=O)c1ccco1 14988418 LSMYTIDLKFWRPS-QHCPKHFHSA-N 447.535 3.997 0 50 IHAA CCOCCCN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 15005902 WLMSUBDVKVUOBI-IBGZPJMESA-N 425.598 3.964 0 50 IHAA Cc1ccc(C)c(N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c1 16475092 BMINLVMURFZXRO-QFIPXVFZSA-N 431.536 3.586 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2 169764096 CHIPPMBLDKMRRM-UHFFFAOYSA-N 435.311 3.669 0 50 IHAA Cc1occc1C(=O)Nc1nc(CC(=O)NCCN2CC=C(C(C)(C)C)CC2)cs1 170599181 AWVDFKLEANYAHF-UHFFFAOYSA-N 430.574 3.634 0 50 IHAA Cc1c(OCC(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)ccc2c3c(c(=O)oc12)CCCC3 170613427 AKTPBSFLMVSNAN-AVRDEDQJSA-N 438.568 3.740 0 50 IHAA Cc1cc(OCC(=O)NC(N)=O)ccc1NC(=O)c1ccc(N(C)C2CCCCC2)cc1 225500322 STEOPEJEOALSFM-UHFFFAOYSA-N 438.528 3.590 0 50 IHAA CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309042 ACYAAMZDIOLPGK-WTGUMLROSA-N 437.293 3.554 0 50 IHAA CCCC(=O)N1CCC[C@@H](C(=O)N[C@H]2C[C@H](c3ccc(F)c(Br)c3)C2)C1 252506008 VWDALGQZTNHXNE-BZUAXINKSA-N 425.342 3.989 0 50 IHAA COc1ccc([C@H](C)NC[C@H](O)COc2ccc3c(c2)OCO3)cc1CN1CCCCC1 775380606 YVRICOIOXIRQDR-RXVVDRJESA-N 442.556 3.500 0 50 IHAA C[C@@H](OC[C@@H](O)CN1CCC(Oc2cncc(Cl)n2)CC1)c1ccc(Cl)cc1 778186663 UQENZRCXICGWMH-PBHICJAKSA-N 426.344 3.765 0 50 IHAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N[C@H](C)c1ccccc1 1050688 YKWKKEMSLJEJCK-GOSISDBHSA-N 430.570 3.862 0 50 IHAA Cc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 2817131 MYICDTQKSIVERJ-UHFFFAOYSA-N 426.513 3.641 0 50 IHAA COc1ccc(CN(C)Cc2cccnc2)cc1OC[C@H](O)CN1CCCCCCC1 11662050 PRNIKZOMNWNTLM-HSZRJFAPSA-N 427.589 3.728 0 50 IHAA Cc1noc(C)c1CC(=O)N(Cc1cc2cccc(C)c2nc1N(C)C)C[C@@H]1CCCO1 11868292 WRRSIKZAXSJKKY-NRFANRHFSA-N 436.556 3.964 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(C(=O)/C=C/c3ccc(Cl)cc3)C2)CC1 11879656 UOYZKYSEIQQECX-BESKYLIDSA-N 432.008 3.925 0 50 IHAA CC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 11982250 MLUJYWAWXAYCNH-LVXARBLLSA-N 433.552 3.768 0 50 IHAA CC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 12038181 XCQRJJQHMOWAOV-LVXARBLLSA-N 433.552 3.768 0 50 IHAA COCC[C@H]1CCCCN1C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 12038183 DLIYQBPVBWKQFK-OAQYLSRUSA-N 433.512 3.551 0 50 IHAA Cc1cc(C)n(CC(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)n1 12429616 MLROZNBXZFTQLC-VWLOTQADSA-N 438.616 3.728 0 50 IHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(C[C@@H]1CC=CCC1)CC2 14534619 SSVOIOVJUJNFSZ-OAQYLSRUSA-N 425.573 3.678 0 50 IHAA CCOC(=O)c1c(N2C(=O)C[C@@H](Sc3ccccc3C(=O)O)C2=O)sc(C)c1C 19789794 FGRRWKJKTCQMOG-CQSZACIVSA-N 433.507 3.664 0 50 IHAA C[C@@H](C(=O)NC[C@@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1)N1CCOCC1 20996714 BBNBBRSUFKJKII-RDJZCZTQSA-N 434.458 3.513 0 50 IHAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1cccs1 22800280 KOHBOWIMKVJTCB-HSZRJFAPSA-N 445.588 3.783 0 50 IHAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2cccs2)C[C@@H]1c1ccccc1 39959681 GCWSFTRKSPNNTC-QGZVFWFLSA-N 431.608 3.776 0 50 IHAA Cc1nc2c(cc1C(=O)Nc1ccccc1Cl)c(=O)[nH]c(=O)n2CCc1ccccc1 67630814 OWLWYOUBEGHEDV-UHFFFAOYSA-N 434.883 3.542 0 50 IHAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc(-n3ccnc3)nc2)CC1 239352655 ACWZZEXCAFZDMO-UHFFFAOYSA-N 430.434 3.636 0 50 IHAA COc1ccc(N2C[C@H](C(=O)NCc3cc4cc(Br)ccc4[nH]3)CC2=O)cc1 466350777 WOVCFOXWITZVGU-CQSZACIVSA-N 442.313 3.608 0 50 IHAA COc1cccc(N2C(=O)/C(=C/c3ccc(OC[C@@H]4CCCO4)c(OC)c3)NC2=S)c1 1875309897 UJXXHHNDOWYNMY-FUDBJYBQSA-N 440.521 3.524 0 50 IHAA COc1ccc(Cc2nc(-c3cccc(S(C)(=O)=O)c3)nn2-c2cccc(OC)c2)cc1 1875340458 BYNJPMQZPZQVNZ-UHFFFAOYSA-N 449.532 3.946 0 50 IHAA Cc1nocc1C(=O)N1Cc2ccccc2[C@H](CNC(=O)c2cncc3ccc(F)cc23)C1 1875358703 GUWWNYWUYUNAIB-GOSISDBHSA-N 444.466 3.840 0 50 IHAA COCCC1(c2nc(C3CCCC3)no2)CCN(C(=O)c2cnc(N)c(Cl)c2)CC1 2325757643 AKNCDXGRFADRLQ-UHFFFAOYSA-N 433.940 3.568 0 50 IHAA O=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)c2ccc(Cl)cc2F)CCCN1 2356160300 LVEKVIRTTSVSIP-NRFANRHFSA-N 431.939 3.942 0 50 IHAA Cc1cc(I)ccc1NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 831401 VAANKQNGDLYEQG-CQSZACIVSA-N 430.286 3.938 0 50 IHAA COC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1 969435 PJQARWAZADXDGD-MRXNPFEDSA-N 435.476 3.747 0 50 IHAA O=C(NCc1ccc2c(c1)OCO2)c1ccsc1NC(=O)c1cc2ccccc2oc1=O 1053659 DXYZRUKIGCMZBH-UHFFFAOYSA-N 448.456 3.766 0 50 IHAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1 1088867 QMYUYKXDQQCOHA-UHFFFAOYSA-N 444.516 3.524 0 50 IHAA CCOc1c(I)cc(/C=C2\SC(=O)N(CC)C2=O)cc1OC 1180728 UZXCTCXIEFCSRA-WQLSENKSSA-N 433.267 3.755 0 50 IHAA CCCN(CCC)C[C@@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 2205966 RBVGIWQKWDJXNW-OAQYLSRUSA-N 434.602 3.682 0 50 IHAA CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1 2830964 DGQGIBRTOSIELW-UHFFFAOYSA-N 425.493 3.552 0 50 IHAA CN(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3130747 QQPUMNCVZJBCJG-SECBINFHSA-N 448.601 3.703 0 50 IHAA O=C(COC(=O)[C@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)cc1 8424392 VUHUMWPLMVQDLQ-FYYLOGMGSA-N 445.471 3.714 0 50 IHAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc3c(c2)OCCO3)CC1 12089955 OZMHVWYHDNHRTQ-UHFFFAOYSA-N 425.525 3.854 0 50 IHAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2)cc(OC)c1 12707160 OCJPDKGCJIEVBI-IBGZPJMESA-N 442.556 3.706 0 50 IHAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C/C(C)=C/c3ccco3)CC2)C1=O 14531656 ABKUJIKHJKUOAM-LVZFUZTISA-N 437.540 3.628 0 50 IHAA COc1ccccc1C(=O)Nc1ccc2nc(CCNC(=O)c3ccccc3)n(C)c2c1 16400836 CDAXFGKMPFPCIQ-UHFFFAOYSA-N 428.492 3.807 0 50 IHAA COc1cccc(OCCOc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)c1 22184951 BWVLYKQGIYXBHV-HAHDFKILSA-N 444.512 3.923 0 50 IHAA COc1ccc([C@@H](CN[C@@H](C)c2nc(Br)ccc2F)N(C)C)cc1OC 253415984 HVMDNHDDKOBYPW-SWLSCSKDSA-N 426.330 3.954 0 50 IHAA Cc1cc(C(F)(F)F)n(C[C@@H](C)CNS(=O)(=O)c2cc(-c3ccno3)sc2C)n1 1506402915 QGULNPZFDNDGNA-JTQLQIEISA-N 448.492 3.850 0 50 IHAA COc1ccc(CN(C)c2nnc(-c3n[nH]c4ccccc34)n2C[C@H]2CCCCO2)cc1O 1875322187 LEHZMIRBQLMPNY-QGZVFWFLSA-N 448.527 3.741 0 50 IHAA C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)N(C)c4ccc(-c5ccccc5)nn4)cn1c23 1875387408 GOUKKMGDXGVICD-ZDUSSCGKSA-N 448.429 3.967 0 50 IHAA CCOC(=O)c1oc2cc(OC(C)=O)ccc2c(=O)c1Oc1cnn(-c2ccccc2)c1 633004 GBADJFKDRIYOFI-UHFFFAOYSA-N 434.404 3.873 0 50 IHAA CCOC(=O)c1c(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)sc2c1CCCC2 1105301 OEIVWKDHDRDKQL-UHFFFAOYSA-N 448.928 3.821 0 50 IHAA CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 2836653 OULDSWORPHXENQ-UHFFFAOYSA-N 425.348 3.579 0 50 IHAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1 2855067 NMWCJPZSPXGTPC-UHFFFAOYSA-N 437.909 3.879 0 50 IHAA O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(Cc2ccccc2)CC1 9892639 NVPYZLRBSUYLAK-UHFFFAOYSA-N 444.572 3.708 0 50 IHAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CCn2cccn2)CC1 11821867 GPQHZWVRYQCUTP-UHFFFAOYSA-N 431.584 3.918 0 50 IHAA O=C(NC[C@H](c1ccccc1)N1CCCCCC1)c1cn(Cc2c(F)cccc2F)nn1 11842679 URLDELMOTIKTEA-HSZRJFAPSA-N 439.510 3.952 0 50 IHAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)[C@@H]1CCCN(C)C1 12283701 WITJAKNPMQXXAI-HXUWFJFHSA-N 446.551 3.789 0 50 IHAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCC[C@H](CN2CCCC2)C1 12596897 AVNQALCVQATHSX-OAQYLSRUSA-N 429.568 3.864 0 50 IHAA O=C(N[C@@H](NC[C@H]1CCCO1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19800069 NCLSRMNJNUCELB-DGCLKSJQSA-N 430.557 3.644 0 50 IHAA Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NCC3(c4ccccn4)CC3)c2)c1 170594591 AKMLTVFBXJOHAR-UHFFFAOYSA-N 435.549 3.961 0 50 IHAA COc1ccc(O)c(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c1 1857526251 HYIZSKBDAOVNND-UHFFFAOYSA-N 436.420 3.806 0 50 IHAA C=CC(=O)Nc1ccc(O)c(C(=O)N[C@]23CCC[C@H]2N(C(=O)OC(C)(C)C)CCC3)c1 1875371614 GZZHJTVKKGZBPM-JPYJTQIMSA-N 429.517 3.569 0 50 IHAA Cc1ncncc1C(=O)N[C@@H](CNC(=O)c1ccc(CC2CC2)s1)C1CCCCC1 2325853289 KSWPOETXIPGHHK-FQEVSTJZSA-N 426.586 3.908 0 50 IHAA Cc1ccc(C(=O)N[C@H]2CCOC3(CCS(=O)(=NC(=O)C4CCC=CCC4)CC3)C2)o1 2332238273 KBXFPVHXVLPNTP-HGMGAMSLSA-N 448.585 3.770 0 50 IHAA O=C(NCc1ccco1)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2 795639 DJAOZWVSGOLVSX-SFHVURJKSA-N 438.505 3.928 0 50 IHAA COc1ccc(C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1OC 892994 OFNNECYTNMYXAW-UHFFFAOYSA-N 444.531 3.820 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1F)Cc1ccccc1 1116762 BUOQAAQXFHZEQG-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 1202872 QUGWISIDPHMWDG-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)c1ccccc1 1228508 KLYKFJHPBWBPMX-UHFFFAOYSA-N 447.578 3.846 0 50 IHAA Cc1c(O[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2099124 QVTYWGMYZTWEPJ-KKSFZXQISA-N 449.503 3.560 0 50 IHAA biogenic COc1cc(NS(=O)(=O)c2cc(Br)ccc2OC)c(OC)cc1Cl 2836879 NXEZGBPXTPQWCL-UHFFFAOYSA-N 436.711 3.929 0 50 IHAA Cn1cccc1Cc1nnc(SCC(=O)NC2CCCCC2)n1CCc1ccccc1 6577016 IKSFBJNKHSJYMI-UHFFFAOYSA-N 437.613 3.991 0 50 IHAA COc1ccc([C@@]2(CC(=O)N3CCC(c4ccccc4)CC3)CC(=O)N(C3CC3)C2=O)cc1 11880632 SLLKTEMWUBBNSN-HHHXNRCGSA-N 446.547 3.651 0 50 IHAA C[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1Cl 12364867 MNBVVFPIOHHHOR-CQSZACIVSA-N 428.945 3.841 0 50 IHAA CC(=O)c1cccc(NC(=O)CCCn2nc(C)c(I)c2C)c1 12372187 KRTAKWRIMSGAQD-UHFFFAOYSA-N 425.270 3.726 0 50 IHAA O=S(=O)(CC1CC1)c1ncc(CN(Cc2ccccc2)CC2CC2)n1C[C@@H]1CCCO1 12433723 LVYWZTXIFCZRJT-QHCPKHFHSA-N 443.613 3.658 0 50 IHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(C[C@H]1CC=CCC1)CC2 14534618 SSVOIOVJUJNFSZ-NRFANRHFSA-N 425.573 3.678 0 50 IHAA CC[C@@H]1CN(CC(=O)N2CCC([C@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 39430552 VDKAFSZNNVSOAZ-DVECYGJZSA-N 444.597 3.702 0 50 IHAA CC(=O)Nc1cc(C)c(S(=O)(=O)Nc2nccn2-c2ccccc2)cc1Br 170617369 IXJFYXVRZLKXIG-UHFFFAOYSA-N 449.330 3.702 0 50 IHAA O=C(c1nc2ccccn2c1CN1C[C@H]2CCC[C@@H]1C2)N1CCN(C2CCCCC2)CC1 209645866 KQMAYEODCYJXFK-RBBKRZOGSA-N 435.616 3.799 0 50 IHAA COCCOCCOc1ccc(CN2CCN([C@H](C)c3ccc(F)cc3F)CC2)cc1 225573566 FPIHWRCOTRHVOT-LJQANCHMSA-N 434.527 3.885 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 765178582 YLFGBYJFDPBQPS-HMHJJOSWSA-N 441.572 3.757 0 50 IHAA Cc1ccc(C)c(-n2cnc3cc(C(=O)N[C@@H](CO)C[C@H](O)c4ccccc4)ccc32)c1 788522036 VDQAEZGTLPXDGL-BWKNWUBXSA-N 429.520 3.857 0 50 IHAA CN(CC1CN(C(=O)c2c(F)ccc3ccncc23)C1)C(=O)c1cc(F)c(F)c(F)c1F 1875326902 KFDDSYWWLIAERB-UHFFFAOYSA-N 449.379 3.775 0 50 IHAA CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C[C@H]2NC(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1 1875330549 SINXQLWBLQKZFR-SQWLQELKSA-N 425.451 3.963 0 50 IHAA CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(I)cc2)CC1=O 1072284 SXYIICSESDMKEX-CQSZACIVSA-N 434.277 3.845 0 50 IHAA C[C@@H](C(=O)Nc1ccccc1Br)N(c1ccc(Cl)cc1)S(C)(=O)=O 1111011 AVWREOAZDCHWLX-NSHDSACASA-N 431.739 3.896 0 50 IHAA Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3cccs3)N4)nc21 2802454 YUUSYKXMQBOZFY-GXFFZTMASA-N 445.434 3.596 0 50 IHAA COc1ccc(Cc2noc(CN3CCC([C@@H](O)c4cccs4)CC3)n2)cc1OC 12210036 RMTCGXQUOGWYDH-JOCHJYFZSA-N 429.542 3.685 0 50 IHAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3c(=O)[nH]cnc32)cc1 12462117 ZPHLXBYNYXEZIM-UHFFFAOYSA-N 443.891 3.941 0 50 IHAA biogenic,in-vitro O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cc2ncc(Br)cn2n1 12846065 YABAOHIOQDOONA-UHFFFAOYSA-N 441.333 3.866 0 50 IHAA CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1CN(Cc1ccc(F)cc1Cl)CC2 20204997 ZYSLNFHKURFJKF-UHFFFAOYSA-N 432.849 3.888 0 50 IHAA Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCc3ccccc3C2)c1 20902069 GRMHMNJYUQIVHR-XMMPIXPASA-N 428.536 3.553 0 50 IHAA Cc1cc(C)n(-c2ccc(N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)nn2)n1 65362396 MQQWXGLXTANMRD-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA CCOC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1 100353235 ZFDITCICVGFDRN-SFTDATJTSA-N 433.460 3.676 0 50 IHAA CCOC(=O)[C@@H](NC(=O)c1occc1Br)c1c(C)nn(-c2ccccc2)c1C 225458697 CWTDKHDNPDERJD-KRWDZBQOSA-N 446.301 3.879 0 50 IHAA C[C@@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc(OCc3cccnc3)c2)no1 225508599 LLFGCRDSXLFUCR-RUZDIDTESA-N 442.475 3.574 0 50 IHAA Cc1ccc(CCN(C[C@H]2CCCO2)C(=O)N[C@H]2CCN(C(=O)Cc3ccccc3)C2)cc1 1875254185 RASVPZKQOKFJAY-LOSJGSFVSA-N 449.595 3.572 0 50 IHAA Cc1cc2nc(-c3ccccc3)cc(C(=O)N3CC[C@H](C(=O)O)C[C@H]3C(=O)O)c2cc1C 2325823177 IQSDMSYFELTTEF-JTSKRJEESA-N 432.476 3.909 0 50 IHAA CCc1cccc2[nH]c(C(=O)N[C@H](CO)Cc3ccc(I)cc3)cc12 2325850910 KWHDMTDPVNSRDF-INIZCTEOSA-N 448.304 3.668 0 50 IHAA CCc1ccccc1N(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccccc1 880226 GQPLWPNGPWHUNI-UHFFFAOYSA-N 438.549 3.769 0 50 IHAA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCc4ccccc43)c2n1 2779610 IMWBCKZWFQQFCJ-UHFFFAOYSA-N 426.402 3.660 0 50 IHAA COC(=O)c1cc(NC(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)ccc1Cl 6645359 FFNSEUSLRJUMBR-UHFFFAOYSA-N 432.889 3.651 0 50 IHAA COc1cccc(-c2noc(CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)n2)c1 9031716 WNVQRESAURBLPQ-UHFFFAOYSA-N 428.297 3.873 0 50 IHAA CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1 10327680 PIXVWEOBMVPEEE-UHFFFAOYSA-N 435.505 3.649 0 50 IHAA Cc1nonc1CN(C)Cc1cccc(O[C@@H](C)CNC(=O)c2cccc(Cl)c2)c1 11974807 IZNNCXQWQVUXKK-HNNXBMFYSA-N 428.920 3.861 0 50 IHAA COc1ncccc1C(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 11996323 GECKCHASEMIRBN-HNNXBMFYSA-N 426.469 3.894 0 50 IHAA CN1CCC[C@@H](CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12588083 VMUDLOLXOOXCAA-QHCPKHFHSA-N 435.612 3.844 0 50 IHAA CCN1C(=O)N(CCc2ccccc2)C2(CCN([C@H](C)Cc3cccc(OC)c3)CC2)C1=O 14532031 BBAMZVRCQXOCHA-OAQYLSRUSA-N 449.595 3.988 0 50 IHAA CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCOCC5)cc4c3)CC2)cc1 14965019 PENVMPSLWQFOMV-UHFFFAOYSA-N 448.563 3.951 0 50 IHAA O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2cscn2)C1 15072995 XPZCUUXVVNKSRY-QAPCUYQASA-N 437.487 3.858 0 50 IHAA CCOCCCN[C@@H]1CCc2c(sc3ncn(CCc4cccc(F)c4)c(=O)c23)C1 19224923 JKWZLXBDHIDMPK-GOSISDBHSA-N 429.561 3.713 0 50 IHAA COc1ccccc1C1=NO[C@@H](C(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)C1 20602006 KTZBKXZQOOEOCK-GOSISDBHSA-N 446.294 3.774 0 50 IHAA O=C(Nc1ccnn1C1CCN(C(=O)CC2CCCCC2)CC1)c1ccc2c(c1)OCO2 39388045 XDRWBPDUDSJKFZ-UHFFFAOYSA-N 438.528 3.998 0 50 IHAA CCN1c2cc(C(=O)N3CCN(c4ccc(C)cc4)CC3)ccc2C(=O)N2CCCC[C@@H]21 169766633 RFMGIERERFGULA-XMMPIXPASA-N 432.568 3.750 0 50 IHAA COc1ccc([C@@H]2Cn3nnc(C(=O)NCc4ccccc4C(F)(F)F)c3CO2)cc1 263617246 MWDNHSUJDZBPER-SFHVURJKSA-N 432.402 3.507 0 50 IHAA COc1cccc(CNCC[C@H]2CCC(=O)N2CCc2nc3cc(Cl)ccc3[nH]2)c1 299788669 ZHIBYDWMLYCMTJ-GOSISDBHSA-N 426.948 3.938 0 50 IHAA COc1ccccc1N1CCN(CC(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCO4)CC1 334160473 FMIMCWSOQLOACE-UHFFFAOYSA-N 449.551 3.775 0 50 IHAA Cc1cccc(N2CCC(NC(=O)c3ccc(OCC(=O)N4CCCCC4)cc3)CC2)c1 670472374 RZCCZYCCZXJCQW-UHFFFAOYSA-N 435.568 3.785 0 50 IHAA COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc(C)c2ccccc2n1 1335801281 CABNQVUTDQRVIK-NRFANRHFSA-N 434.492 3.863 0 50 IHAA C[C@H](c1ccccc1F)S(=O)(=O)NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 2325819636 LIEHRGIPGHYKMQ-XFBWCDHKSA-N 426.307 3.899 0 50 IHAA COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 936473 KWPBTBGQAGEJHP-UHFFFAOYSA-N 434.867 3.878 0 50 IHAA CCOc1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 1116676 SNLQOPVMQPZDDR-UHFFFAOYSA-N 441.347 3.561 0 50 IHAA Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(C(=O)CC1CCCC1)C2 11838377 KEXXGZOUSUTFEU-UHFFFAOYSA-N 431.540 3.661 0 50 IHAA COc1ccccc1C(=O)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 12306946 PCLBUNXEOZOIAG-UHFFFAOYSA-N 435.568 3.676 0 50 IHAA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@H](c1c(Br)cnn1C)NC3=O 13958205 DHNOKZVGVOAOOT-LBPRGKRZSA-N 446.252 3.974 0 50 IHAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2cnn(C)c2)CC1 14985205 PQDJXRZGRBCSCU-HHHXNRCGSA-N 447.627 3.787 0 50 IHAA O=C(NCCCn1ccnc1)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 101294054 YSSHHCWKAKAHJL-IRXDYDNUSA-N 436.413 3.699 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1C 239331267 KJQNDTHWFBSZHD-ZRGHVXQMSA-N 431.488 3.879 0 50 IHAA O=c1c2c3c(sc2nc(Sc2ncnc4[nH]ncc24)n1Cc1ccco1)CCCC3 301081393 MIPQQTVEIFCSLP-UHFFFAOYSA-N 436.522 3.796 0 50 IHAA CCC(=O)Nc1ccc(NC(=O)C(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)cc1 437406735 RPIHPGXVONTYGK-UHFFFAOYSA-N 429.436 3.816 0 50 IHAA Cc1nc(C2CCN(C(=O)C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)CC2)n[nH]1 1875263377 OMOMDKGFZMXTEY-UHFFFAOYSA-N 446.536 3.735 0 50 IHAA COc1cccc(CN(CC(=O)NC(=O)Nc2cc(C)ccc2C)C2CCC(O)CC2)c1 1875309125 SIKNORUFOINHTA-UHFFFAOYSA-N 439.556 3.766 0 50 IHAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c1 1154176 VRZIFYZRAPVNSW-UHFFFAOYSA-N 445.427 3.544 0 50 IHAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H](C)CC)cc(Br)c1O 1170938 ONBLJPMYJKPZAU-VFZGTOFNSA-N 427.295 3.523 0 50 IHAA CN(C)C(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3130746 QQPUMNCVZJBCJG-VIFPVBQESA-N 448.601 3.703 0 50 IHAA C/C=C(\C)C(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 11791340 USVBWWPUTUMFDH-RJCKMFQCSA-N 426.561 3.513 0 50 IHAA O=S(=O)(c1cccs1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 14983757 PDFGFVBPWJMOPI-LJQANCHMSA-N 444.578 3.950 0 50 IHAA CC(C)CC[C@@]1(C2CCN(C(=O)C3=CCCC3)CC2)NC(=O)N(Cc2ccccn2)C1=O 15001383 AZLBOLWSGWVOLQ-VWLOTQADSA-N 438.572 3.657 0 50 IHAA COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)N[S@](=O)c1ccc(C)cc1 22204325 ATVYPGKTMJLHSB-UVDDSOTQSA-N 436.533 3.644 0 50 IHAA Cc1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)c(C)c1 97759513 OXXFTAFQNBIGGE-HXUWFJFHSA-N 431.458 3.776 0 50 IHAA CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCS(=O)(=O)C3)c2C(=O)OC(C)(C)C)C1 170607582 GCUPJYBUWHDRGZ-QWHCGFSZSA-N 427.588 3.592 0 50 IHAA O=S(=O)(N[C@@H](Cc1nnc[nH]1)c1ccccc1)c1ccc(Cl)cc1C(F)(F)F 170619794 FBKPOHDSMVRQSD-AWEZNQCLSA-N 430.839 3.739 0 50 IHAA CCN(CC)C(=O)COc1ccc(NC(=O)[C@]2(N(C)C)CCc3ccccc32)cc1Cl 170620897 WXCXOMABGAXGBP-DEOSSOPVSA-N 443.975 3.929 0 50 IHAA Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239091000 HONXHCHJQHOCID-YRMVJGCMSA-N 440.543 3.906 0 50 IHAA CCOC(=O)c1sc([C@H](C)NC(=O)N2C[C@H](C)N(Cc3ccccc3)C[C@@H]2C)nc1C 499776191 WOCJTUSZSAIMHM-BQFCYCMXSA-N 444.601 3.994 0 50 IHAA O=C(c1ccn(C(F)F)n1)N1C[C@H](c2ccc3c(c2)OCO3)O[C@H](c2ccccc2)C1 1857722318 HLQXTLDTAJDVQR-VQTJNVASSA-N 427.407 3.962 0 50 IHAA O=C(N[C@H]1CCCC[C@]12CCCN(C(=O)c1ccnc(O)c1)C2)c1cncc2ccccc12 1875358725 HNACZHJFWSJRMP-BKMJKUGQSA-N 444.535 3.930 0 50 IHAA CN(CC(=O)NCC(C)(C)c1ccc(C(C)(C)C)cc1)C(=O)c1cnn(C)c1-n1cccc1 2325705929 BVZMNMWOKXEHPP-UHFFFAOYSA-N 449.599 3.674 0 50 IHAA O=C(c1cc(Cl)c[nH]1)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1 2325748915 ZCMLACKGLKCORK-UHFFFAOYSA-N 448.954 3.889 0 50 IHAA COc1cc([C@@H](C)NC[C@H](O)COc2ccc(NC(C)=O)cc2)ccc1Br 2325860383 GWDJBTBFFGPGLB-DYVFJYSZSA-N 437.334 3.507 0 50 IHAA CCOc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 869508 AJGDPWOLYLNIOF-UHFFFAOYSA-N 445.928 3.968 0 50 IHAA Cn1c(=O)c2c(c3ccccc31)OC(=O)C[C@@H]2c1cccc(I)c1 1431769 QBKMNOILNHIRBZ-CQSZACIVSA-N 431.229 3.584 0 50 IHAA CCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCc2ccc(OC)cc2)cc1 3665859 UMRFQFWYBNCXLL-RUZDIDTESA-N 447.491 3.608 0 50 IHAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccccn2)cc1 8670921 VMDLLGKOOSMPNK-QFIPXVFZSA-N 444.491 3.847 0 50 IHAA CC(C)CCN1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 11913287 FPEJKEYTIXLJNF-HHHXNRCGSA-N 448.611 3.916 0 50 IHAA CCN(CC)CCNC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(S)nc2c1 20136047 TVNKNVNMCRFGRT-UHFFFAOYSA-N 428.602 3.647 0 50 IHAA OCC[C@H]1CN(Cc2cnn(-c3cccc(Cl)c3)c2)CCN1Cc1ccccc1F 20996481 HPTKXHBGQGWEFY-QFIPXVFZSA-N 428.939 3.734 0 50 IHAA Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101329632 RWHAZCDYHFVEAZ-BHWMQLMCSA-N 437.721 3.547 0 50 IHAA C[C@H](NC(=O)c1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1)[C@H]1COc2ccccc21 170592180 CBNYNRIXQWEHPA-YVEFUNNKSA-N 445.397 3.884 0 50 IHAA C[C@](O)(CNC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F)c1ccc(F)cc1F 170614655 GEEZRRSRBUBAPW-MDKPJZGXSA-N 442.428 3.599 0 50 IHAA COc1ccc(C(=O)[C@@H]2C(c3ccc(F)cc3)=NO[C@@]23C(=O)Nc2ccccc23)c(OC)c1 209015014 OKKABGCCBXLQPA-SQJMNOBHSA-N 446.434 3.924 0 50 IHAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 225617264 AERZNFQRFULWTE-NCOADZHNSA-N 438.311 3.672 0 50 IHAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)c1 239046648 FVJQOGODHOAVTE-TZIRWMJISA-N 440.543 3.906 0 50 IHAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(N)=O)C1 239173883 OWBPKVGELVDMPW-LVSLPLRBSA-N 430.570 3.850 0 50 IHAA COC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 299787165 PDXHOJOYKFSZJI-LADGPHEKSA-N 439.575 3.792 0 50 IHAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(-c2ccc(Cl)cc2)cs1 409414000 YWHPZDLQXMFJMT-OAHLLOKOSA-N 426.885 3.543 0 50 IHAA C[C@@H]1c2cccn2CCN1C(=O)Cc1ccc(CC(=O)N2CCn3cccc3[C@H]2C)cc1 460866443 SQUXEPDODKPOLU-WOJBJXKFSA-N 430.552 3.581 0 50 IHAA COCc1nc(=O)c2c(C)c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)sc2[nH]1 2325822834 RCFFGVVWVQTJLJ-UHFFFAOYSA-N 447.944 3.776 0 50 IHAA CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 721687 AXYVJHRGKWXYKQ-JOCHJYFZSA-N 442.471 3.709 0 50 IHAA Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 1150027 FGVPHMZJLUUAKZ-SANMLTNESA-N 429.472 3.774 0 50 IHAA CN1CCN(c2nc(N3CCCc4ccccc43)nc(N3CCCc4ccccc43)n2)CC1 1165515 VMNINATYKDUNOL-UHFFFAOYSA-N 441.583 3.792 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)n1 2779480 HXMZZKBKVUTTNA-UHFFFAOYSA-N 447.314 3.601 0 50 IHAA O=C(N[C@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O)c1ccc(Cl)cc1Cl 2871810 LHYWOJPTJBYIJM-KRWDZBQOSA-N 446.212 3.734 0 50 IHAA CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCCCOc2cccnc2)cc1 11844502 PCCPBDUFEBVSKU-XMMPIXPASA-N 435.568 3.512 0 50 IHAA O=C(NC[C@H]1CCC2(CCN(Cc3cnn(-c4ccc(F)cc4)c3)CC2)O1)c1ccco1 12159453 MWCZYGPDCLHHEP-OAQYLSRUSA-N 438.503 3.548 0 50 IHAA O=C(CC[C@@H]1CCCN(Cc2ccc(F)cc2F)C1)N1CCN(c2ccccn2)CC1 12193660 LSNPBWDDAXMFFB-IBGZPJMESA-N 428.527 3.701 0 50 IHAA Cc1ccc(-n2ncc3c2CCC[C@H]3NC(=O)c2nn(C)c(=O)c3ccccc23)cc1C 12746519 SLPFVZWWUUAZLM-OAQYLSRUSA-N 427.508 3.543 0 50 IHAA CC(C)CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)NCCCN(C)C)C1 14742868 YVCACEARJNSGDI-RBUKOAKNSA-N 443.554 3.746 0 50 IHAA Cc1ccsc1C(=O)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@H]1CCCO1 20599269 OHURZKIPBZGHGJ-QFIPXVFZSA-N 444.597 3.589 0 50 IHAA Cc1cc(C(F)(F)F)nn1CCNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20606854 VPMVSAYZLUDPOX-UHFFFAOYSA-N 425.358 3.607 0 50 IHAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 45067880 JUICZQJITVKXJM-QGZVFWFLSA-N 449.598 3.915 0 50 IHAA CCCc1noc(-c2cn(C3CCN(C(=O)c4cccc(Br)c4)CC3)nn2)n1 169749824 ADWIWNQIHNTLNL-UHFFFAOYSA-N 445.321 3.520 0 50 IHAA COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(O)c(OC)c2)cc1 239203519 SNTJTEVKGUJQCL-KSNOWIBYSA-N 440.540 3.716 0 50 IHAA biogenic COc1ccc2c(c1)CN(C(=O)c1cc(C)c3c(O)nc(O)nc3n1)[C@H](C1CCCCC1)C2 436213588 ZTPNXAWLHFOSKJ-FQEVSTJZSA-N 448.523 3.900 0 50 IHAA CN(Cc1ccc(Br)o1)C(=O)c1ccc2c(c1)nc(O)n2CC(F)(F)F 480784396 GMNIBTOVIZFZMV-UHFFFAOYSA-N 432.196 3.932 0 50 IHAA CCOC(=O)[C@@H](C)CNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12 752753263 XJUWSGMYCNLDLT-ZDUSSCGKSA-N 442.313 3.988 0 50 IHAA COc1ccccc1[C@H](NC(=O)NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1nccn1C 806350685 NKILXFGUNOGILR-HKUYNNGSSA-N 448.445 3.570 0 50 IHAA O=C(NCc1ccc[n+]([O-])c1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302454 QZGDEBKEEHEXIA-QFIPXVFZSA-N 449.382 3.825 0 50 IHAA COC(=O)c1nc(N2CCN(c3ccc(Br)cc3)CC2)c2sccc2n1 2325863652 RBNBLKZGMHHQME-UHFFFAOYSA-N 433.331 3.567 0 50 IHAA COC(=O)c1c(NC(=O)c2cccnc2)sc(C(=O)Nc2ccc(OC)cc2)c1C 676018 QFUJEMVBUCNMEH-UHFFFAOYSA-N 425.466 3.751 0 50 IHAA CCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12 2125882 PRJMUHABANULGT-DNOWBOINSA-N 435.904 3.783 0 50 IHAA biogenic CCCOc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1 2259873 IZYAMHAXMUXQSE-ATVHPVEESA-N 442.338 3.917 0 50 IHAA Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)n1 2754707 ZCCNRLMVRFWDGN-VIFPVBQESA-N 439.379 3.746 0 50 IHAA COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cc1OC 8425382 IZXJNQOSTXTLGM-LJQANCHMSA-N 447.944 3.797 0 50 IHAA Cc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)cc1 9933431 JOLGMYNKCVRXTM-UHFFFAOYSA-N 444.531 3.791 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cccc(C(=O)OC)c2)C1 11661573 LKPNAFCVVVVTFY-DEOSSOPVSA-N 427.472 3.641 0 50 IHAA COCCN(C)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 11814781 LUPXRJZIUXCCMO-UHFFFAOYSA-N 445.445 3.944 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](NCCc1ccccn1)CC3 11913670 MVIFQGMHFOUKKW-GOSISDBHSA-N 434.540 3.730 0 50 IHAA CC(C)OCCN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 12185078 UWGHLJKOKOXVHY-IBGZPJMESA-N 425.598 3.963 0 50 IHAA CCOC(=O)C1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)CC1 12385737 SIYJAJWJRUCXTC-UHFFFAOYSA-N 445.947 3.927 0 50 IHAA Cc1cc(C(=O)N2CCC([C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)nc(C(F)(F)F)n1 240444268 FXCCXUXSRMWXMD-OAHLLOKOSA-N 442.482 3.913 0 50 IHAA COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)CC2 245255488 ITNDKFHGMQYHEW-QAQDUYKDSA-N 432.561 3.920 0 50 IHAA CCCCN(C(=O)CN1CCc2sccc2[C@H]1c1ccccc1)[C@H]1CCS(=O)(=O)C1 248230481 KRDLTYWHHFIDEY-WMZHIEFXSA-N 446.638 3.511 0 50 IHAA C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@]2(C)O 253380222 IUKLSMSEHKDIIP-LYWUERFLSA-N 431.661 3.678 0 50 IHAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCc1ccc(OC)c(OC)c1 409414240 JGFMHTXBQBOXOM-FCHUYYIVSA-N 432.605 3.766 0 50 IHAA biogenic O=C1C[C@H](C(=O)N2CCC[C@@H](NC(=O)c3ccc4ccccc4c3)C2)c2ccc(F)cc2N1 446617245 KGUHPJXDCCRRIJ-IRLDBZIGSA-N 445.494 3.826 0 50 IHAA C[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)N1CCS(=O)(=O)c2ccccc2C1 477176424 PAWKTSOAYDCBAC-AWEZNQCLSA-N 426.460 3.636 0 50 IHAA C[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)N1CCC[C@@]2(CCCc3ccccc32)C1 480092984 DSPVNMQIFDNHJN-SIBVEZHUSA-N 430.552 3.865 0 50 IHAA Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[N@@]2S(=O)(=O)c2ccc(C)cc2)cc1 1857525278 KONAWPLBZBEDLR-DNVJHFABSA-N 427.547 3.849 0 50 IHAA CCc1nc(CN2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)no1 1857688847 LYTVIOJPEIGQRM-FQEVSTJZSA-N 426.561 3.621 0 50 IHAA O=C(N[C@@H]1CC(=O)N2CCCC[C@H]12)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12 2325702314 FGVVWBGMXPJNIO-RTBURBONSA-N 434.471 3.790 0 50 IHAA CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 1076618 HEODVIUVKHFGNP-LJQANCHMSA-N 435.261 3.508 0 50 IHAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1OC 1455224 YKJBOWXHCIUTBG-OAHLLOKOSA-N 444.553 3.805 0 50 IHAA Cc1ccccc1Cn1cc(NC(=S)NCCn2nc(C)c(Br)c2C)cn1 2798918 IKHHGOJXWGKEEJ-UHFFFAOYSA-N 447.406 3.802 0 50 IHAA COCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 2959120 UMDIJBZBWFMTIR-UHFFFAOYSA-N 438.549 3.848 0 50 IHAA CCCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 3669237 RUSVMJBSXCMMOV-NRFANRHFSA-N 426.538 3.977 0 50 IHAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)/C=C/c2cccs2)O3)cc1 11784413 DUHOMCBZOYOGQO-BQHJZSHBSA-N 439.558 3.952 0 50 IHAA CCN1CCC[C@@H]1CN(CC1CCN(CCOC)CC1)C(=O)c1ccc(SC)cc1 11879515 SSOHCYMHPQRYCT-JOCHJYFZSA-N 433.662 3.693 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCCc1ccccc1F)CC3 12219254 NPYWJSVUBQOVFL-QGZVFWFLSA-N 434.540 3.730 0 50 IHAA O=C1NC(=O)[C@@](Cc2ccccc2F)(C2CCN(C(=O)c3cccc4ccccc34)CC2)N1 14888535 DDXIGVGOTHQACW-AREMUKBSSA-N 445.494 3.652 0 50 IHAA Cc1nnc(CN(C)[C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)o1 14991222 BVZNNPUTWPZTCB-SFHVURJKSA-N 449.580 3.772 0 50 IHAA COc1ccc(-c2nc(Cn3c(-c4ccccc4)nc(C)c(CCO)c3=O)c(C)o2)cc1 169754335 QIKJFZYTLMPIKR-UHFFFAOYSA-N 431.492 3.774 0 50 IHAA COc1cc(Cl)ccc1C(=O)NC1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1 169772270 OHSHYBBWSJYUBQ-UHFFFAOYSA-N 428.842 3.865 0 50 IHAA COc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1C 239309988 HZMFNTWEHUTWIU-MOYUQDPVSA-N 442.515 3.661 0 50 IHAA CCOc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccccc2)cc1 239322013 JAYOWXMHJKMQHD-MRIDXKINSA-N 442.515 3.743 0 50 IHAA Cc1nn(C)cc1CN1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 299759967 RSSTUYQCPFFDQA-UHFFFAOYSA-N 449.574 3.584 0 50 IHAA COc1ccc(C(=O)N2CC[C@H](OCC(C)C)C2)cc1S(=O)(=O)Nc1ccc(C)cc1 468754994 ADDKSGPJGVLACQ-FQEVSTJZSA-N 446.569 3.692 0 50 IHAA Cc1ccc(-c2cnc(CCC(=O)Nc3cccc(C(=O)N4CCC[C@H](O)C4)c3)o2)cc1 476242927 VGEIUGNBYDQYQC-NRFANRHFSA-N 433.508 3.818 0 50 IHAA CC(C)[C@@H](NC(=S)Nc1ccc(SC(F)F)cc1)c1nc(-c2nc[nH]n2)no1 752778453 CBKBOWAUSJEPBL-LLVKDONJSA-N 425.490 3.853 0 50 IHAA Cc1cc(C)n2nc(C)c(C(=O)Nc3nc(C)c(Cc4ccc5c(c4)OCO5)s3)c2n1 1875252648 HTRYROCOBMZOLX-UHFFFAOYSA-N 435.509 3.991 0 50 IHAA CCc1noc(CCC(=O)NC2CCC(n3cc(-c4ccc5cnccc5c4)nn3)CC2)n1 1875360258 CWAYZYUWTQDMHS-UHFFFAOYSA-N 445.527 3.671 0 50 IHAA COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1 969434 PJQARWAZADXDGD-INIZCTEOSA-N 435.476 3.747 0 50 IHAA O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1N1CCOCC1 1052757 JTXFKXWXYCDWOH-UHFFFAOYSA-N 449.326 3.774 0 50 IHAA COc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C)c1 1144361 ZYKQFAHTSYQJFT-UHFFFAOYSA-N 426.279 3.735 0 50 IHAA CCOC(=O)c1c(N2C(=O)C[C@H](Sc3ccccc3C(=O)O)C2=O)sc(C)c1C 1779526 FGRRWKJKTCQMOG-AWEZNQCLSA-N 433.507 3.664 0 50 IHAA CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(C)=O)CC2)cc1Br 2880790 YPAJCWSYYLQDQS-UHFFFAOYSA-N 446.345 3.769 0 50 IHAA C[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1 2927930 QQKLKGNIZOVBHM-RXVVDRJESA-N 442.606 3.775 0 50 IHAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCOC(C)C)c3C)C2)cc(OC)c1OC 6577464 VJNHLBITQGJPFU-OAHLLOKOSA-N 445.512 3.843 0 50 IHAA O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2cccs2)CC1 9046505 VDDUFRNIDQFYHK-UHFFFAOYSA-N 440.546 3.598 0 50 IHAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2CC(C)C)c1 9226200 GLDNRCSRUGMMGE-UHFFFAOYSA-N 427.530 3.744 0 50 IHAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2 11968043 HGBUFMHWYSNPOO-IBGZPJMESA-N 436.581 3.661 0 50 IHAA COC(=O)Cn1cc(CN2CCC[C@H](CNC(=O)c3cccs3)C2)c2ccccc21 12197754 COMGIFNDWFNGRS-QGZVFWFLSA-N 425.554 3.518 0 50 IHAA CCCc1nc2cccnc2n1C1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1 12240410 RYQMBFXZYFOQHN-UHFFFAOYSA-N 431.540 3.988 0 50 IHAA Cc1ccn(CC(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)n1 12304593 BMUCFBBYVZTORM-UHFFFAOYSA-N 431.584 3.836 0 50 IHAA Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)cc(=O)oc2c1 20407833 YCRGDLJDOVYBAU-UHFFFAOYSA-N 443.906 3.650 0 50 IHAA Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Cl)cnc32)cc1 95830774 NJVXZTXQZUABTK-UHFFFAOYSA-N 432.670 3.840 0 50 IHAA in-vitro O=C(N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1)N1CCC(O)(Cc2ccc(F)cc2)CC1 483269589 MMOJFOGZMKQDSR-FCHUYYIVSA-N 430.495 3.964 0 50 IHAA O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(N2CCOCC2)c(F)c1 728081682 MSGINSASZDIHEV-UHFFFAOYSA-N 447.919 3.899 0 50 IHAA Cc1ccc(C[C@H](CNC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)cc1 1875263052 DYEGKWMKIFEJJV-PKTZIBPZSA-N 430.504 3.526 0 50 IHAA Cn1ncc(C(=O)NC[C@H]2CC23CCN(C(=O)OC(C)(C)C)CC3)c1Cc1ccccc1 2325825240 JIWHGHFJDBWZFD-LJQANCHMSA-N 438.572 3.778 0 50 IHAA COc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c(OC)c1 821112 QVBFZNSVQNUGJA-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 1120809 JMCTYTNOIDGMPG-UHFFFAOYSA-N 445.766 3.622 0 50 IHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)cc1Cl)CC[C@H](C(C)(C)C)C3 2778003 KECVDRKJJCEZTJ-NSHDSACASA-N 433.965 3.688 0 50 IHAA Cc1cc(C(F)(F)F)nn1CCCNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C 2794137 BYOTWUFPJMSRCO-UHFFFAOYSA-N 445.795 3.984 0 50 IHAA COc1ccccc1[C@@]1(CC(=O)N(C)Cc2ccccc2)CC(=O)N(C2CCCC2)C1=O 11973457 OBIOZIMEYRWUCH-AREMUKBSSA-N 434.536 3.683 0 50 IHAA COc1cccc(CNCC[C@H]2CCC(=O)N2Cc2cnn(-c3cccc(OC)c3)c2)c1 12039002 ONNGJNQRDUEBTR-OAQYLSRUSA-N 434.540 3.560 0 50 IHAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2snnc2C)C3)c1 15072710 BNWWACBJMASJOK-INIZCTEOSA-N 425.485 3.897 0 50 IHAA CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCC1 16648003 KYWASPBWAAMKAE-UHFFFAOYSA-N 448.566 3.607 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(Cc3cc(C)ccc3-n3cccn3)C2)CC1 20166206 ZBLJLRHSTUASQT-DEOSSOPVSA-N 445.611 3.976 0 50 IHAA COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 20605315 JVPXHHYOATXERG-UHFFFAOYSA-N 447.472 3.934 0 50 IHAA CCn1cc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2cccs2)c(C)n1 20608117 IQNNSAYXDRHVNQ-UHFFFAOYSA-N 435.571 3.681 0 50 IHAA O=C1N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 169688938 DNRBHMCGLHWPTR-VBQJREDUSA-N 443.219 3.553 0 50 IHAA C[C@@H](NCc1cc(Br)cc(Br)c1N)c1nnc2n1CCCC2 170596335 WOUZWQZZOZWTFB-SECBINFHSA-N 429.160 3.572 0 50 IHAA CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226839170 RDKFKJJETCYGCY-RBZQAINGSA-N 441.487 3.692 0 50 IHAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 238937213 UHYPVKIPAUTKAJ-MXVIHJGJSA-N 448.542 3.691 0 50 IHAA O=C1NCCN1c1cccc(-c2noc(CCc3nnc(-c4cc5ccccc5o4)o3)n2)c1 445292074 FJAOVNCGDNFVTL-UHFFFAOYSA-N 442.435 3.848 0 50 IHAA COc1ccccc1-c1noc(CCC(=O)NCCN2CCC[C@H](c3ccccc3)C2)n1 670451823 GEXWDAGLPLTSBU-FQEVSTJZSA-N 434.540 3.674 0 50 IHAA FC(F)(F)[C@]1(c2nc(-c3ccccc3)no2)CCN(Cc2nc3c(s2)CNCC3)C1 952892179 FHKMXVOMEXMZKD-LJQANCHMSA-N 435.475 3.545 0 50 IHAA O=C(N1CC[C@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1)C12CCCN1CCC2 952892576 IEZFPXVJNUEOGE-IBGZPJMESA-N 438.425 3.537 0 50 IHAA O=C1[C@H](NS(=O)(=O)CCc2cccc(Cl)c2)CCCN1c1ccccc1Cl 1463166243 OIQGNFUGZKUSRB-QGZVFWFLSA-N 427.353 3.651 0 50 IHAA C[C@H](CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)CN1CCOCC1 1875315221 LPNIAYYQYFBWIK-INIZCTEOSA-N 441.622 3.996 0 50 IHAA CC(C)c1nocc1C(=O)N1CCC[S@@](=O)(=NC(=O)c2cc3c(s2)CCCC3)CC1 2332238926 PUYBVECKSPBJQT-PMERELPUSA-N 449.598 3.893 0 50 IHAA Cc1ccc(SCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 2978515 AWQHVHHKLYHAJX-UHFFFAOYSA-N 447.409 3.976 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(Cl)cc1 2982033 AFQDZTOMONYCFJ-UHFFFAOYSA-N 447.409 3.809 0 50 IHAA O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 4196718 CODBAYOBGSMWFR-OAHLLOKOSA-N 437.883 3.855 0 50 IHAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@@H](CNC(=O)c2ccc(-n4cccn4)cc2)O3)n1 11783675 JOGUZIQGASLXED-NRFANRHFSA-N 443.482 3.819 0 50 IHAA CCN(Cc1ccncc1)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(C2CCCC2)C1=O 12056892 AIGDPOWUBMKAHP-SANMLTNESA-N 433.552 3.768 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)NCCc3ccc(Cl)cc3)CCC(=O)N2)c(F)c1 14879225 WFGRLJYPCYAXJF-HSZRJFAPSA-N 432.923 3.818 0 50 IHAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CN1C(=O)CSC1=O 15078187 YMWZGAFQOKIOSU-QHCPKHFHSA-N 449.532 3.736 0 50 IHAA O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2cccc(Cl)c2)CC1 15441260 JKKGPEOIIDVNRF-UHFFFAOYSA-N 447.922 3.828 0 50 IHAA O=C1C[C@@H](N2CCN(c3ccccc3Cl)CC2)C(=O)N1c1cccc(Br)c1 19733325 JHPCQDNKVLTNKV-GOSISDBHSA-N 448.748 3.557 0 50 IHAA OCC[C@@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)CCN1Cc1cccs1 20599610 ZVGFIMIMLYJXRD-XMMPIXPASA-N 425.642 3.774 0 50 IHAA Cc1nc(N2CCC[C@H]2C(=O)N2CCC([C@H](O)c3ccccc3)CC2)nc2ccccc12 39542367 ODQQMSJZQPDXDD-BJKOFHAPSA-N 430.552 3.879 0 50 IHAA Cc1c(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCCC3 238900848 KKIRUQQQAGIULB-ULQDDVLXSA-N 441.524 3.755 0 50 IHAA CC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239125179 KAWRQJJFUFRVDG-BECHRVIWSA-N 426.472 3.699 0 50 IHAA C[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)N1CCC[C@]2(CCCc3ccccc32)C1 480092978 DSPVNMQIFDNHJN-AFMDSPMNSA-N 430.552 3.865 0 50 IHAA CC(C)Cc1ccc([C@@H](NC(=O)C(=O)N(CCO)Cc2cccnc2Cl)C(C)C)cc1 785494883 CDOVEVHTZFRLHC-NRFANRHFSA-N 445.991 3.768 0 50 IHAA Cc1cc(Cl)ccc1OCc1nc(-c2cccc(S(=O)(=O)Nc3cn[nH]c3)c2)no1 1875260359 SRKBXEIKIBHGON-UHFFFAOYSA-N 445.888 3.801 0 50 IHAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1nn(-c2ncccn2)cc1Br 2325708486 HKPSTLIRVLUZPL-IIAWOOMASA-N 436.354 3.841 0 50 IHAA C[C@@H](CC1CCCC1)C(=O)N1CCC[S@@](=O)(=NC(=O)c2cccc3c2OCC3)CC1 2332238569 CYTHUPRQMSSOJN-ZOKDDAQRSA-N 432.586 3.678 0 50 IHAA O=C(N=[S@]1(=O)CCCN(C(=O)c2ccsc2)CC1)c1ccsc1Br 2332238669 HILBMCFTMRWXKL-DEOSSOPVSA-N 447.401 3.726 0 50 IHAA Cc1nc(O)nc(C)c1CCC(=O)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 2356146142 UFONBKWQMMATKN-AREMUKBSSA-N 443.551 3.695 0 50 IHAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1cccc3ccccc13)n2Cc1ccccc1 631565 ULLONWZLINDJNK-UHFFFAOYSA-N 428.517 3.917 0 50 IHAA O=C(O)c1ccc(N2C(=O)C[C@@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 1125756 FDKZDJZNYCIBNW-GOSISDBHSA-N 435.505 3.506 0 50 IHAA COc1ccc(/C=C(/NC(=O)c2ccccc2OC)C(=O)Nc2ccc(C(=O)O)cc2)cc1 2115905 ZXAVQMGCJLQBST-RCCKNPSSSA-N 446.459 3.812 0 50 IHAA biogenic CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(F)c2)n1C 2868695 ZXXHYFUFVMAUKC-UHFFFAOYSA-N 430.505 3.971 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 8934848 LARCTVCUJXHTRK-UHFFFAOYSA-N 443.525 3.941 0 50 IHAA COc1ccccc1-n1cc(CN2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)cn1 11768798 VKWPJFGBVKWBOT-DEOSSOPVSA-N 427.495 3.976 0 50 IHAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)c2ccc(-n4cccn4)cc2)C3)n1 11908927 ODZHGXIALOTNGP-IBGZPJMESA-N 443.482 3.819 0 50 IHAA C[C@H](NC(=O)c1ccc(N2CCC(NCCCN3CCCC3=O)CC2)cc1)c1ccccc1 12218882 GRGBYFPSFXOQAS-NRFANRHFSA-N 448.611 3.749 0 50 IHAA CN(Cc1cc2cc(F)ccc2[nH]1)Cc1ccccc1OC[C@@H](O)CN1CCSCC1 12297707 LRRQOVAYFKDRNX-QFIPXVFZSA-N 443.588 3.728 0 50 IHAA O=C(NC[C@@H]1CCCN(C(=O)CCc2cnccn2)C1)c1ccc(-c2ccccc2)cc1 12437568 KHZAVINWYSRVHT-FQEVSTJZSA-N 428.536 3.745 0 50 IHAA CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2cccc(-c3ccco3)c2)CC1=O 14536547 NFBCLMWUIMXCEY-QHCPKHFHSA-N 447.535 3.867 0 50 IHAA CC(C)n1cc(C(=O)NCCCc2ccccc2)c(=O)c(C(=O)N[C@@H](C)c2ccco2)c1 14889331 SPDKILZWTLHYHC-SFHVURJKSA-N 435.524 3.876 0 50 IHAA O=C(COc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc(F)c(F)c2F)C1 14991402 JMIASHLTGHPPFE-XLIONFOSSA-N 446.469 3.565 0 50 IHAA O=C(c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1)N1CCN(C2CCCC2)CC1 14995769 QOCZWEBYXZMENA-UHFFFAOYSA-N 432.528 3.500 0 50 IHAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CN1C(=O)CSC1=O 15078189 YMWZGAFQOKIOSU-HSZRJFAPSA-N 449.532 3.736 0 50 IHAA COc1cc(C(=S)N2CCN(C)CC2)ccc1OCc1ccc(Br)cc1 16212273 JOFOZDHCJHCZMB-UHFFFAOYSA-N 435.387 3.960 0 50 IHAA CCN1CCC[C@H]1CN(C/C=C/c1ccccc1OC)CC1CCN(CCOC)CC1 20542292 FQSKJRYBCJOHAP-HJKZNEBBSA-N 429.649 3.853 0 50 IHAA O=C(NCC(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cc2c(s1)CCCC2 116717736 JPCYKRPSKUFBQM-UHFFFAOYSA-N 449.580 3.548 0 50 IHAA COc1cc(S(=O)(=O)N(C)[C@@H]2CCCc3nc(C)sc32)ccc1Br 474138932 UUYQNPGCXGFTDI-CQSZACIVSA-N 431.377 3.921 0 50 IHAA C[C@H](Cc1c(Cl)cccc1Cl)NC(=O)N1CCS(=O)(=O)c2ccccc2C1 477200869 YYNIYWOQOXAENN-CYBMUJFWSA-N 427.353 3.924 0 50 IHAA C[C@H](NS(=O)(=O)c1cccc(Cl)c1O)c1cc2c(cc1Br)OCCO2 1309078397 REJZUKFKKDJBPH-VIFPVBQESA-N 448.722 3.619 0 50 IHAA O=C(O)[C@H]1CN(C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)CC12CCOCC2 1857689168 HQGODJKMIQHARL-CQSZACIVSA-N 440.443 3.782 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)(c3cccc(C)c3)CC2)cc1 640406 PHZGNBVMLLNWNG-UHFFFAOYSA-N 426.582 3.648 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(s3)CCCC4)cc2)n1 1053806 MHTZYXNIOJWZTR-UHFFFAOYSA-N 428.539 3.778 0 50 IHAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 1232150 DDKNMFRRSRWRSY-OAHLLOKOSA-N 432.760 3.734 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccccc2)cc1 2988674 SBBFRDUCSLVBFK-UHFFFAOYSA-N 436.599 3.538 0 50 IHAA CCc1c(-c2ccccc2)n(-c2ccc(C)c(C)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 9292608 BPMPIOVGKDILBV-UHFFFAOYSA-N 427.508 3.522 0 50 IHAA O=C(Cc1cccnc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 11667862 UQOBECXVFLYRMD-QHCPKHFHSA-N 425.548 3.683 0 50 IHAA CC(C)NC(=O)c1cn(CC[C@H]2CCCCN2C(=O)c2ccc(C(C)(C)C)cc2)nn1 12079000 JEUJXKLEZGKXBQ-HXUWFJFHSA-N 425.577 3.799 0 50 IHAA CCN(CCN1CCCC1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12320810 HTMHVOHTQVLHPR-UHFFFAOYSA-N 436.600 3.683 0 50 IHAA COc1ccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CCC3)c(OC)c1 12382289 KRSJLYPWAJGBPQ-UHFFFAOYSA-N 431.558 3.690 0 50 IHAA O=C1CCC(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cc(F)ccc2F)=NN1 12433125 PMUAMBHDMVDKLB-XMMPIXPASA-N 436.462 3.966 0 50 IHAA COc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)C1 12587265 MIPHWIKOSFBHRA-SFHVURJKSA-N 425.529 3.842 0 50 IHAA CN(Cc1cnn(C)c1)[C@@H]1CCc2c(sc3ncn(CC4CCCCC4)c(=O)c23)C1 14996611 WHAOLRBTOLSEHM-GOSISDBHSA-N 425.602 3.761 0 50 IHAA CSc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1C(=O)N1CCCCC1 16661361 NGJVHVNQMHTCQU-UHFFFAOYSA-N 447.582 3.794 0 50 IHAA O=C1CC[C@@H](N2CCN(c3nc4ccccc4o3)CC2)CCN1Cc1ccc(F)c(F)c1 23541430 UOCROMYQWPRWND-GOSISDBHSA-N 440.494 3.809 0 50 IHAA O=C1C[C@@H](C(=O)N2C[C@H]3CC[C@H]2C3)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21 104473538 FECBXXYDGWNCPL-SRVKXCTJSA-N 447.919 3.944 0 50 IHAA COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137628461 ILJJGQCDYHLQGO-YTFSRNRJSA-N 442.471 3.833 0 50 IHAA CCc1cccc(C)c1NC(=O)CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757864 BIZMBILVWRRZMF-NRFANRHFSA-N 439.899 3.727 0 50 IHAA CCOC(=O)C1=C(COc2ccc(NC(=O)OC(C)(C)C)cc2Cl)NC(=O)N[C@H]1C 170611069 NYDBNSMOZOAVOM-NSHDSACASA-N 439.896 3.584 0 50 IHAA O=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccc(CNC(=O)C2CCCC2)cc1 225459873 WNFSOUHNTVMBJE-UHFFFAOYSA-N 444.478 3.888 0 50 IHAA Cc1ccccc1C1(C(=O)N[C@@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CCOCC1 487998758 XJRDTLXFFDCTOX-HXUWFJFHSA-N 430.907 3.757 0 50 IHAA CSCC[C@H](NC(=O)CC(C)(C)c1oc(C)cc(=O)c1O)c1nc2ccccc2[nH]1 1857526738 VQWTWHUGPLJEMH-INIZCTEOSA-N 429.542 3.808 0 50 IHAA Cn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2Cc2cccc(Cl)c2)n(C)c1=O 677968 DWNJBASZMJOCHA-UHFFFAOYSA-N 444.919 3.567 0 50 IHAA biogenic O=C(O)COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 856463 HFCNLQNFSHEDCK-MXXWWZHRSA-N 425.440 3.547 0 50 IHAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCN(Cc4ccsc4)CC3)c2C1=O 11787258 OBMODHQDFCETMB-OAHLLOKOSA-N 438.578 3.884 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)CSc2nnc(C)s2)C1 11815064 KXJBJIAUINXBQO-NRFANRHFSA-N 433.599 3.662 0 50 IHAA CN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12035690 BFNCUOAHJOAVGT-QHCPKHFHSA-N 428.916 3.921 0 50 IHAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4nc(C)cnc4C)ccc3O2)c(OC)c1OC 12129502 JXADIAOFBUEMMW-SFHVURJKSA-N 449.507 3.520 0 50 IHAA COC(=O)CCCC(=O)N(C)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 12474652 STWVHFRXUSIYSQ-GOSISDBHSA-N 428.495 3.762 0 50 IHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@@H]1CCc3ccccc3C1)CC2 14537068 DCTXCCAETXPBBV-XMMPIXPASA-N 446.595 3.690 0 50 IHAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CC12CCN(C(=O)COc1ccccc1)CC2 14881352 PWXRIFRCMOGUKY-JOCHJYFZSA-N 430.508 3.519 0 50 IHAA CN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc5ccccc45)nc23)CC1 20028541 DRGUAGOPRJAHCA-UHFFFAOYSA-N 439.441 3.956 0 50 IHAA Cc1sc(-c2ccccc2F)nc1C(=O)NCC1(N2CCN(C)CC2)CCCCC1 20412628 OSEJBBFDJPFDOD-UHFFFAOYSA-N 430.593 3.938 0 50 IHAA COC(=O)c1sc2nc(CN(C)[C@@H]3CCOC3)ccc2c1NC(=O)c1cccc(C)c1 64045048 BXQLQEJMPATKTJ-QGZVFWFLSA-N 439.537 3.864 0 50 IHAA COc1ccc(Br)c(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)c1 170601281 CGKSMNLAOPQYHD-LRDDRELGSA-N 427.339 3.976 0 50 IHAA CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c12 238881558 AUOQTWUVJWASOW-BRWVUGGUSA-N 429.513 3.828 0 50 IHAA biogenic Cc1ccncc1NC(=O)C(=O)Nc1cc(-c2cc(Br)ccc2Cl)[nH]n1 240412798 FNXSWIPCRKQMMK-UHFFFAOYSA-N 434.681 3.773 0 50 IHAA CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)NN(Cc4ccccc4)[C@H]3C2=O)cc1 245229288 SOIABYWLHAPPRM-TZRRMPRUSA-N 427.504 3.705 0 50 IHAA Cc1nc(NC(=O)c2ccccc2OCC(N)=O)sc1Cc1ccc(F)c(F)c1F 410414209 PDPGPVLBMGWALO-UHFFFAOYSA-N 435.427 3.576 0 50 IHAA C[C@H](C(=O)NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53)c1cccc(C(=O)c2ccccc2)c1 427993959 FXRXCTKIVQQXOQ-ZUTCBRDESA-N 427.544 3.646 0 50 IHAA O=C1N[C@]2(CCCCc3ccccc32)C(=O)N1CN1C[C@H](c2ccccc2)[C@H]2COCC[C@@H]21 795698887 PZCNRVWQJKXSBH-CCUFPCEUSA-N 445.563 3.622 0 50 IHAA CN(c1cccc(CNC(=O)N(Cc2ccccc2)Cc2ccccc2)c1)S(C)(=O)=O 1479543010 CMQHQBKUWRSIFE-UHFFFAOYSA-N 437.565 3.994 0 50 IHAA Cn1c(CO)nnc1C1CCN([C@@H](C(=O)O)c2ccc3sc4ccccc4c3c2)CC1 1506408825 MJMGXKWRILZAAJ-OAQYLSRUSA-N 436.537 3.681 0 50 IHAA CO[C@@H]1C[C@H](C(=O)NCC2(c3ccccc3)CCN(Cc3ccccc3)CC2)CC[C@@H]1O 1704325014 IWLOHRLITMTUOF-PZUNEJSGSA-N 436.596 3.513 0 50 IHAA COC(=O)[C@@H]1CN(S(=O)(=O)c2cc(C)c(Br)c(C)c2)Cc2ccccc21 2325818897 DCINMGMAGQARPS-QGZVFWFLSA-N 438.343 3.527 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3ccc(O)nc3C(C)C)CC1)OCC2 2356153331 BNLPEKJVOKBLCZ-UHFFFAOYSA-N 426.513 3.632 0 50 IHAA Cn1[nH]c(=NC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)c2c(Cl)cccc21 2356162870 MZVXKTPXDBWXTF-UHFFFAOYSA-N 431.323 3.793 0 50 IHAA CCOc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 724577 RGESQWFKVGEEPD-UHFFFAOYSA-N 426.279 3.817 0 50 IHAA CCOc1ccccc1NC(=S)NC(=O)c1ccccc1I 1003672 KLZJLRCKSANQLG-UHFFFAOYSA-N 426.279 3.817 0 50 IHAA COc1ccccc1C(=O)Oc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c1 1122994 BSIYBMSUYCYQDY-KRWDZBQOSA-N 430.460 3.906 0 50 IHAA COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 1128498 LGRHTYIKTRPZRF-UHFFFAOYSA-N 430.457 3.896 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccccc2)cc1 1163147 WQTJIPSQISRGMZ-UHFFFAOYSA-N 430.570 3.725 0 50 IHAA Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1cccnc1 6154217 JWQUSIJKQITBLM-UHFFFAOYSA-N 442.595 3.521 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NC(=O)CCCN2CCCCC2=O)C1 11841324 MUBHWQLRPNFAPO-FQEVSTJZSA-N 426.536 3.934 0 50 IHAA O=C(Cc1csc(-c2ccccc2)n1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2cccnc2)C1 11979819 YZKUQYLKFQBRNB-IRLDBZIGSA-N 446.576 3.787 0 50 IHAA COc1ccccc1CNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12149599 HJWYGYGYFUYCHJ-UHFFFAOYSA-N 437.540 3.528 0 50 IHAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cnn(C)c1C)CC2 14732235 QANCIWBSNHBJEU-UHFFFAOYSA-N 445.567 3.701 0 50 IHAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3ccc(N4CCNC4=O)cc3)C2)cc1 14967235 BZOZVKUSOFSRHI-HSZRJFAPSA-N 436.600 3.611 0 50 IHAA Cc1ccccc1[C@]1(CC(=O)N2C[C@H]3CCC[C@H]2C3)CC(=O)N(Cc2ccccc2)C1=O 104441055 OULRLXJYNUIAPL-BERHBOFZSA-N 430.548 3.983 0 50 IHAA COc1ccc(OC)c(C2=NN(C(=O)CCCC(=O)O)[C@H](c3ccccc3OC)C2)c1 225849294 LHTPXBILBYQYNV-IBGZPJMESA-N 426.469 3.645 0 50 IHAA Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)c1C 252441172 IYVNGAUMUARQSV-QGLJNFGTSA-N 438.612 3.710 0 50 IHAA biogenic C[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)[C@H]1CCCCN1C(=O)c1cccs1 252586503 QOJMGONMYUKNHN-FXAWDEMLSA-N 429.561 3.615 0 50 IHAA c1ccc(CN2CCN(c3nnc(-c4ccccn4)n3CCOc3ccccc3)CC2)cc1 408524858 MLFBURVLLNOXIH-UHFFFAOYSA-N 440.551 3.741 0 50 IHAA O=C(CNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc2nc(O)[nH]c2c1 894011227 KJQJRUMTXNERNZ-UHFFFAOYSA-N 437.459 3.852 0 50 IHAA COC(=O)[C@H]1CN(Cc2nc(-c3cccc(Br)c3)no2)Cc2ccccc21 1875302872 KQRNDVXOEWHSJS-KRWDZBQOSA-N 428.286 3.772 0 50 IHAA COCCCN(Cc1cc(Cl)n(C)n1)S(=O)(=O)c1cc(Cl)ccc1Cl 2325819650 LZEQUMQMUUBOCM-UHFFFAOYSA-N 426.753 3.608 0 50 IHAA Cc1c(CN2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)oc2ccccc12 2356162808 KZELTBHCXANUJT-UHFFFAOYSA-N 434.540 3.553 0 50 IHAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2Br)c1 1162034 VORWTVIRPHCTOP-SFHVURJKSA-N 446.301 3.733 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)CCC2CCCC2)C1)N1CCN(c2ccccn2)CC1 12298134 SEMXARZFTNLSJO-QFIPXVFZSA-N 426.605 3.719 0 50 IHAA Cc1nc([C@H](C)NC(=O)c2cn(CC(C)C)cc(C(=O)N3CCCCCC3)c2=O)cs1 12333213 DPMSKUBTNRXHRL-INIZCTEOSA-N 444.601 3.776 0 50 IHAA CC(C)NS(=O)(=O)c1cc(NCC(C)(C)C)cc(C(=O)NC2Cc3ccccc3C2)c1 14744723 GILPSNBBJIQULE-UHFFFAOYSA-N 443.613 3.729 0 50 IHAA Cc1cccn2c(CNC[C@H]3CCN(C(C)C)C3)c(C(=O)N(C)CCc3ccccc3)nc12 55226764 JNRZIOFLCGZTHY-HSZRJFAPSA-N 447.627 3.777 0 50 IHAA Cc1ccc(-n2cnnc2)c(C(=O)Nc2cccc(OCC(=O)Nc3ccccc3)c2)c1 170610252 QMWHGCXZULXFSO-UHFFFAOYSA-N 427.464 3.846 0 50 IHAA Cc1nc2c(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)c(Cl)ccc2s1 225474625 MRDSHKPEOJVWAC-UHFFFAOYSA-N 447.925 3.817 0 50 IHAA COCCN=c1nc(Sc2ncccc2Cl)[nH]c(Sc2ncccc2Cl)n1 1875391207 ZMEYZGJOYSGXMI-UHFFFAOYSA-N 441.369 3.751 0 50 IHAA C[C@@H](NC(=O)N[C@@H]1CCc2nnc(-c3ccccc3)n2C1)c1nc(C(F)(F)F)cs1 1875391800 PUHIZJOFOWRSEA-DGCLKSJQSA-N 436.463 3.796 0 50 IHAA O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N[C@H](CO)[C@H](O)c1ccccn1 2325860716 QONPWMRBSGWYJS-DENIHFKCSA-N 446.334 3.885 0 50 IHAA C[S@](=O)(=NC(=O)[C@@H]1[C@H]2Cc3ccccc3[C@H]21)C1CCN(C(=O)c2ccc(F)cc2)CC1 2332238947 QZLKSTJBVYQSGL-FOQFHGHISA-N 440.540 3.641 0 50 IHAA CC1=C(C(N)=O)[C@H](c2cccc(F)c2)N2NC(SCc3ccccc3Cl)=NC2=N1 1128848 JUOBFYPUWUBASU-KRWDZBQOSA-N 429.908 3.759 0 50 IHAA CCOc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1 12411901 IWIJIZKGZSRXOW-UHFFFAOYSA-N 435.509 3.547 0 50 IHAA biogenic,in-vitro O=C(c1ccc(N2CCC(NCCCc3ccccc3)CC2)cc1)N1CCC[C@H](CO)C1 12457341 XHJNAOAENJVBFY-QHCPKHFHSA-N 435.612 3.722 0 50 IHAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)[C@@H]2CC(=O)Nc3ccccc32)CC1 12706184 DXYNLQNPXQKXGB-OAQYLSRUSA-N 434.536 3.917 0 50 IHAA CC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)n2)ccc1C 16648960 DWCQEAYZLKWKAU-UHFFFAOYSA-N 428.851 3.608 0 50 IHAA O=C(N[C@@H](N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1ccccc1 95100040 ZQSMOXRTFRRYER-IBGZPJMESA-N 426.775 3.931 0 50 IHAA O=C(OCc1cccnc1Cl)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 170611264 NUXUDTLISZXGHL-UHFFFAOYSA-N 427.869 3.653 0 50 IHAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCC(C(=O)O)CC3)ccc2C)c(C)c1 225455931 HDGBIHDLGFOIBC-UHFFFAOYSA-N 444.553 3.658 0 50 IHAA Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NS(=O)(=O)C1CC1 1875253607 QSUGPPWGSASTKH-UHFFFAOYSA-N 434.461 3.719 0 50 IHAA CCCc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cc1 1875301150 BNASRMBJBIRXOM-GOSISDBHSA-N 442.459 3.622 0 50 IHAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C)c1 986427 ZAJYDZITVRGBLR-UHFFFAOYSA-N 436.599 3.833 0 50 IHAA CCN1CCN(c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2Cl)CC1 8994514 QQTGHUZICRBVPH-UHFFFAOYSA-N 433.936 3.760 0 50 IHAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(C(=O)c2ccccc2Cl)CC3)c1 11972186 IJBFRTWXKXFMRM-FQEVSTJZSA-N 426.944 3.950 0 50 IHAA Cc1cc(=O)c(C(=O)NCc2nccs2)c(CCc2ccccc2)n1Cc1ccccn1 12243437 ZNPZYZBTFKQHPQ-UHFFFAOYSA-N 444.560 3.772 0 50 IHAA Cc1nc(CN(C)Cc2cnc(S(=O)(=O)CC(C)C)n2Cc2ccccc2)cs1 12304851 VYYPSUORJOAVPI-UHFFFAOYSA-N 432.615 3.758 0 50 IHAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cn(C)nc1C)CC2 14748662 DIFDRBMBZFYYMG-UHFFFAOYSA-N 445.567 3.701 0 50 IHAA CCOC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1 16247756 ZFDITCICVGFDRN-NHCUHLMSSA-N 433.460 3.676 0 50 IHAA Cc1ccc(Cl)c(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)c1 16448693 HBMYJJFZXVLDDK-UHFFFAOYSA-N 438.340 3.917 0 50 IHAA CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OC)cc2OC)n1C 17095893 LPKZYIAEIAGYOM-UHFFFAOYSA-N 428.514 3.629 0 50 IHAA C[C@H](C(=O)NC[C@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1)N1CCOCC1 20996716 BBNBBRSUFKJKII-NVXWUHKLSA-N 434.458 3.513 0 50 IHAA COc1ccc(CN2CCN(Cc3cc(O)c4ccccc4n3)C[C@H]2CCO)c(C)c1C 104397671 YYGFLIPPKVQDFV-JOCHJYFZSA-N 435.568 3.635 0 50 IHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 225500704 GVZKTEGYBIZGFB-XMMPIXPASA-N 449.501 3.780 0 50 IHAA COc1ccc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@H]32)cc1S(=O)(=O)NC1CCCC1 230083244 PKRQLJVNYWNFHD-FFZOFVMBSA-N 434.602 3.957 0 50 IHAA 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Cc1ccc(C)c(N2C(=O)c3ccc(-c4nc(-c5ccnc6ccnn56)no4)cc3C2=O)c1 813346782 MTDDSVQWJYKLJF-UHFFFAOYSA-N 436.431 3.864 0 50 IHAA O=C1CN(S(=O)(=O)c2ccc(Oc3cccc4cccnc34)cc2)c2ccncc2N1 1875264089 SBSPTEXIBUCPEY-UHFFFAOYSA-N 432.461 3.570 0 50 IHAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1)c1ccc(F)cc1 866162 XVOSYOGRATZSQU-UHFFFAOYSA-N 425.894 3.599 0 50 IHAA Cc1cc2c(=O)n(NC(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)c(C)nc2s1 1009129 CRXFPHNLKCKCIJ-UHFFFAOYSA-N 431.905 3.567 0 50 IHAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc3c(c2)OCO3)c(C(=O)OC)c1C 1120258 RLZDADRZVCIUJY-UHFFFAOYSA-N 449.554 3.863 0 50 IHAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cnn(C)c2)CC1 14985203 PQDJXRZGRBCSCU-MHZLTWQESA-N 447.627 3.787 0 50 IHAA O=C(NCCOC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 15021646 WBXUMECQTYYWLO-UHFFFAOYSA-N 427.092 3.798 0 50 IHAA in-vitro COC(=O)c1c(-c2ccc(OC)cc2OC)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 19643380 CTJJDFGIBRGKMS-LSDHHAIUSA-N 445.493 3.824 0 50 IHAA CCS(=O)(=O)c1ncc(CN2CC[C@@H](c3ccc(F)cc3)C2)n1Cc1ccccc1 19791416 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438.480 3.643 0 50 IHAA CN(Cc1cccc(OCCNC(=O)[C@@H]2CCCCN2C)c1)Cc1cccc2cccnc12 12338168 LIPVAPWGJJRTOA-VWLOTQADSA-N 446.595 3.846 0 50 IHAA COc1ccccc1N1C[C@@H]2C[C@@H](c3cc(F)ccc3-n3cccn3)N3CCC[C@@]23C1=O 15068963 OSLPICFCDPXFCJ-WVBBGBOVSA-N 432.499 3.962 0 50 IHAA O[C@@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCO2 17160364 HWASZKFFFPILFJ-OAQYLSRUSA-N 430.322 3.828 0 50 IHAA Cc1ccc(N2C(=O)C[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)c(C)c1 19229332 OXXFTAFQNBIGGE-FQEVSTJZSA-N 431.458 3.776 0 50 IHAA O=C(Cc1ccc(-c2ccccc2)cc1)N1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2 19732447 SDOOIURIAIVQCK-VXKWHMMOSA-N 426.472 3.641 0 50 IHAA O=C(c1nc2sccn2c1CNCC1(c2ccccc2)CCOCC1)N1CCCCC1 19789761 OXUFTMPBYLWNDS-UHFFFAOYSA-N 438.597 3.860 0 50 IHAA Cn1cnnc1[C@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 20865916 VMBDXLIZKKEXAP-IBGZPJMESA-N 442.523 3.776 0 50 IHAA COc1ccc(-c2nc(CN3CCN(Cc4cccc(C)c4)C(=O)C3)c(C)o2)c(OC)c1 55343303 ZTQKOMXMOFPOMF-UHFFFAOYSA-N 435.524 3.820 0 50 IHAA COc1ccc2c(c1)NC(=O)[C@H]2CC(=O)NC[C@H]1Cc2cccc(-c3ncccc3C)c2O1 102052432 GGKVVBUBRXIYGX-NQIIRXRSSA-N 443.503 3.611 0 50 IHAA CCCC[C@H](C(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239038625 DODZLIYLUHLZKM-CTOCJLMMSA-N 449.547 3.721 0 50 IHAA COc1ccc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)cc(C)oc2=O)cc1 253470800 FFZVLKHBNLCLGY-FQEVSTJZSA-N 425.456 3.682 0 50 IHAA CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N[C@H]1CCCc2c1[nH]c1ccccc21 409414588 NBTROFSCVGZXIP-FQEVSTJZSA-N 436.537 3.688 0 50 IHAA O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(CNC(=O)c2cccs2)cc1 1857797690 XLXCXPYHVIXZDX-UHFFFAOYSA-N 449.941 3.842 0 50 IHAA CCn1cc(/N=c2\scc(-c3ccccc3OC(F)F)n2C[C@H](COC)OC)cn1 1875258501 BKILATAUGBPZML-SXDATVTGSA-N 438.500 3.928 0 50 IHAA Cc1ccccc1O[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@H]1c1ccc2c(c1)OCO2 2846785 QCVIRJQIFSJLLW-ZEQRLZLVSA-N 431.444 3.984 0 50 IHAA Cn1c(C(=O)NC[C@H]2CCC3(CCN(C(=O)Cc4ccccc4)CC3)O2)cc2ccccc21 11787332 XNTOSJHGRZMZQV-JOCHJYFZSA-N 445.563 3.691 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cc(OC)cc(OC)c2)C1 11842603 VWLZEYOKXFEQCU-DEOSSOPVSA-N 429.488 3.871 0 50 IHAA O=C(NCc1cc(C2CC2)[nH]n1)C1CCN(C2CCN(CCCc3ccccc3)CC2)CC1 12306308 LXVIYTOTZBBWBR-UHFFFAOYSA-N 449.643 3.713 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)CC1 12575066 DAQQDTWTAPTRDF-FQEVSTJZSA-N 438.616 3.672 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1)NCc1ccccc1F 12709686 QWSLTJLJFWQPHC-KRWDZBQOSA-N 436.483 3.881 0 50 IHAA COc1cccc(C[C@]2(C3CCN(C[C@H](C)c4ccccc4)CC3)NC(=O)N(C)C2=O)c1 14880901 IWBRLGJCNOMKDJ-AFMDSPMNSA-N 435.568 3.674 0 50 IHAA CN(C)Cc1cc(-c2ncccn2)ccc1OCC(=O)NCc1cccc(C(F)(F)F)c1 14997293 DERWZPZIAMCOTP-UHFFFAOYSA-N 444.457 3.919 0 50 IHAA CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c1C 15073560 IZKVSTMNGRRGEF-UHFFFAOYSA-N 436.560 3.814 0 50 IHAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 16512042 WPFPJSLPNDMJTI-GJZUVCINSA-N 442.515 3.983 0 50 IHAA COCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cc(F)c(F)c(F)c1)C3 23129694 NQQKQVSEVPEUPH-ZDUSSCGKSA-N 437.487 3.559 0 50 IHAA COC(=O)c1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)cc1 55154771 BVWWLZNBCGFQLI-RTWAWAEBSA-N 430.545 3.872 0 50 IHAA COc1ccc(C(=O)COc2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239135297 KZYGSDRQJMDQRQ-LSVLEPRQSA-N 429.472 3.514 0 50 IHAA CN(Cc1csc(-c2ccccc2)n1)C(=O)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 299777212 BHHBBWGOUHLNOL-NRFANRHFSA-N 435.505 3.885 0 50 IHAA COC(=O)CN[C@@H](c1ccccc1)c1cc(C)ccc1NS(=O)(=O)c1ccccc1C 328597985 JYEGONLPWADUDH-DEOSSOPVSA-N 438.549 3.956 0 50 IHAA Cc1nc(N2[C@H]3CC[C@@H]2C[C@]3(Cc2cscn2)C(=O)NC(C)C)c2sccc2n1 1704312926 FJFOAGOQPATQLN-KUDFPVQQSA-N 427.599 3.951 0 50 IHAA O=C(NCc1coc(-c2ccccc2)n1)C(=O)N1CC(OCc2cccc3ccccc23)C1 1875257425 HHSRIOHTMCKJTH-UHFFFAOYSA-N 441.487 3.539 0 50 IHAA C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1 1875263942 BXXGBPTXRISNOS-FZKQIMNGSA-N 437.441 3.790 0 50 IHAA CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 1049188 ZJHLDQSDSLLHSQ-UHFFFAOYSA-N 437.521 3.718 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccccc2)cc1 1142435 QXGJAMKPBQWVEV-UHFFFAOYSA-N 446.475 3.803 0 50 IHAA CCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 2078016 KTLCVAXDQVPFSH-UHFFFAOYSA-N 434.286 3.993 0 50 IHAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4)c3n2)s1 2793896 HOPATOFFRXEFLN-UHFFFAOYSA-N 434.447 3.703 0 50 IHAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 2816894 ZGNYRHYWWZYEPE-YBEGLDIGSA-N 438.914 3.645 0 50 IHAA COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 2865394 SLQZWFHIVWIKGS-UHFFFAOYSA-N 440.521 3.777 0 50 IHAA COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC 2999714 OHJADRFFGIZWFG-UHFFFAOYSA-N 426.263 3.744 0 50 IHAA biogenic,in-vitro Cc1c[nH]c(CN(C)C(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)n1 12197713 MAOKRDBDFZFFCH-UHFFFAOYSA-N 430.556 3.539 0 50 IHAA CCOC(=O)C[C@@H]1COCCN1C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12307284 IILBTIOOTFBFJN-CYBMUJFWSA-N 433.917 3.510 0 50 IHAA CCOCCCN[C@H]1CCc2c(sc3ncn(CCc4ccc(OC)cc4)c(=O)c23)C1 12455548 GDZKPEYWFULTMO-SFHVURJKSA-N 441.597 3.583 0 50 IHAA Cc1cc(C)n(CC(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)n1 12707548 YYMKGMPHLNZJOW-UHFFFAOYSA-N 436.522 3.932 0 50 IHAA Cc1nn([C@@H](C)C(=O)NCCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12 15943127 RJSBFQPUSAVOHJ-IBGZPJMESA-N 429.524 3.509 0 50 IHAA CNC(=O)c1ccc([C@H]2CCCCN2C(=O)Cc2nc(-c3ccsc3)oc2C)n1C 170612304 QFHUSBLBPXRUOO-GOSISDBHSA-N 426.542 3.706 0 50 IHAA Cc1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C(=O)Nc1ccccc1Br 227156041 UDSWNLQQMASHQR-LBPRGKRZSA-N 448.342 3.960 0 50 IHAA O=C(Nc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239433474 XSYDMVWXURZHAF-VCENLASZSA-N 446.934 3.943 0 50 IHAA O=C(C[C@H]1N=C(O)N(c2ccccc2)C1=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1 252489762 JZLAYPYOXBEPPF-VQTJNVASSA-N 435.455 3.776 0 50 IHAA CCOC(=O)c1ncoc1C1CCN(C(=O)c2ccc(N3CCC(C)CC3)nc2)CC1 2325826478 CBVGVAJXYPCHFR-UHFFFAOYSA-N 426.517 3.502 0 50 IHAA Cc1ccccc1CCN1CCC(CN(C(=O)C[C@H]2CCC(=O)N2)C2CCCC2)CC1 11844184 MDKQCDVUMWNRRF-HSZRJFAPSA-N 425.617 3.689 0 50 IHAA CCN1C[C@@H](CN(C)Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)CC1=O 12074910 WFZADZDNSMVGPV-GOSISDBHSA-N 436.531 3.987 0 50 IHAA CN(C)C(=O)c1ccc(N2CCC(NC[C@H]3CCCN(CCc4ccccc4)C3)CC2)cc1 12190651 WYRDOHUAYPREHI-XMMPIXPASA-N 448.655 3.902 0 50 IHAA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(Sc4nncn4C)o3)C2)cc1F 12430428 BJGXEXCPENFNDD-HNNXBMFYSA-N 430.505 3.802 0 50 IHAA COc1cc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC 12562418 UBVSGBUGGDYDRV-IBGZPJMESA-N 431.876 3.632 0 50 IHAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1ccc(F)c(F)c1 12725812 WVSHETRISRVUJK-HXUWFJFHSA-N 447.545 3.949 0 50 IHAA C[C@@H](CCc1c[nH]c2ccccc12)N1CCc2c(c(C(=O)NCc3cccnc3)nn2C)C1 14752644 SLZQAHHRBCJRPP-SFHVURJKSA-N 442.567 3.606 0 50 IHAA COc1cccc(C(=O)N2CCN(Cc3nc(-c4ccc(OC)c(C)c4)oc3C)CC2)c1 20270998 SLPOSRINEJIMEU-UHFFFAOYSA-N 435.524 3.934 0 50 IHAA Cc1ccc2c(CN3CCN(CC(=O)Nc4cccc(Cl)c4)CC3)cc(=O)oc2c1 20407855 SFSKDJASOUCVSY-UHFFFAOYSA-N 425.916 3.511 0 50 IHAA CCn1c2ccccc2c2cc(CN[C@@H]3C[C@@H](C(=O)NCCOC)N(C(C)C)C3)ccc21 23374100 GMIJNUDJMOYNFJ-NLFFAJNJSA-N 436.600 3.518 0 50 IHAA Cc1cccn2c(CNC[C@@H]3CCN(Cc4ccccc4)C3)c(C(=O)N3CCCCC3)nc12 55244975 QQOMIJDJEPOXSH-QHCPKHFHSA-N 445.611 3.881 0 50 IHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3ccccc3cc2O)CN1Cc1ccc(Cl)cc1 64074634 BECHBPWKGPUGSU-CTNGQTDRSA-N 438.911 3.745 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 101228457 SWRWWTDDKKIXBK-HTUUBCJYSA-N 429.472 3.655 0 50 IHAA COc1ccc(C(=O)N2CCC(NC(=O)COc3ccc(C(C)C)cc3)CC2)cc1OC 170631032 CEJFHOFJBXLBQF-UHFFFAOYSA-N 440.540 3.627 0 50 IHAA CSCC[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 242038597 VMKGZERQGSXEMK-BRWVUGGUSA-N 442.503 3.619 0 50 IHAA CC(C)N(CCOc1ccc2cc(Br)ccc2c1)C(=O)[C@@H]1CCCNC1=O 1444994416 HIBBUSHKJQZVCT-LJQANCHMSA-N 433.346 3.744 0 50 IHAA Cc1cc(S(N)(=O)=O)ccc1CNC(=O)c1cc2cc(C(F)(F)F)ccc2s1 1448491230 XJHLNARRGPMWGL-UHFFFAOYSA-N 428.457 3.806 0 50 IHAA c1ccc(-c2ccc(Cn3nnnc3N3CCC[C@H](OCc4ccccn4)C3)cc2)cc1 1704307461 GGMLELZVYSOAKY-DEOSSOPVSA-N 426.524 3.969 0 50 IHAA CN(C)C(=O)c1cccc(COC(=O)c2cc3cc(I)ccc3[nH]2)c1 1875253604 BBNXSRMTTAYOAR-UHFFFAOYSA-N 448.260 3.831 0 50 IHAA O=C(NC[C@H]1C[C@]12CCOC2)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861488 RKGOVMKSVHQJPU-GJZUVCINSA-N 439.519 3.698 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1OC 780445 TUUGQZBTUSDJJE-UHFFFAOYSA-N 446.569 3.867 0 50 IHAA O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1 1144311 WDBUPHWDBDSCQQ-UHFFFAOYSA-N 445.313 3.711 0 50 IHAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1 2400678 BZHATIODRAFEQJ-UHFFFAOYSA-N 447.520 3.955 0 50 IHAA O=C(COc1ccccc1Cl)OCc1cc(=O)n2nc(-c3cccs3)sc2n1 8605647 IKNNSEWRJCVYSG-UHFFFAOYSA-N 433.898 3.655 0 50 IHAA CCN(Cc1ccncc1)Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 11666803 GFXACAYHQAYFNF-AREMUKBSSA-N 431.580 3.902 0 50 IHAA Cc1cccn2c(CN(C)CC3CCOCC3)c(C(=O)N(C)CCc3ccccc3)nc12 11935277 JEVAYJDNUBZCPC-UHFFFAOYSA-N 434.584 3.816 0 50 IHAA COc1cccc(CNCc2ccc(OC)c(OC[C@H](O)CN3CCCCCCC3)c2)c1 12072929 UFEPQAILEPGCSD-HSZRJFAPSA-N 442.600 3.999 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NC[C@@H]3CC=CCC3)cnc21 14536050 SBBOUNBWORLWKS-CVEARBPZSA-N 426.517 3.586 0 50 IHAA Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)C[C@@H](c1ccccc1)c1ccco1)C2 14744089 SMAZMYASDMWGJS-FQEVSTJZSA-N 446.551 3.792 0 50 IHAA COc1cccc(-c2ccnc(-n3ncc(C(=O)NCC(C)(C)CN(C)C)c3C3CC3)n2)c1 14956124 MICSJMPIPWAMGY-UHFFFAOYSA-N 448.571 3.533 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN(C3Cc4ccccc4C3)CC2)c(Cl)c1 14974340 OIMPOMMTLFDPQU-UHFFFAOYSA-N 428.960 3.727 0 50 IHAA CCc1nc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c(C)[nH]1 20137986 NZWCKIYRPBXMNP-QHCPKHFHSA-N 437.632 3.617 0 50 IHAA CN(C[C@@H]1Cc2ccccc2CN1C)C(=O)c1cc(COc2c(F)cccc2F)on1 23128430 IIDMCGSLIMOVIL-KRWDZBQOSA-N 427.451 3.661 0 50 IHAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(Br)c1 138564089 OQJKGILEFIBHHE-RCCFBDPRSA-N 446.732 3.638 0 50 IHAA Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@H](C)CCN2CCN(C)CC2)c1 170598033 CQHVHDMTEFOKNT-OAQYLSRUSA-N 431.584 3.604 0 50 IHAA O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC[C@H]1CC[C@H](C(=O)O)CC1 238882219 CSVNPYRZUMFKON-SAABIXHNSA-N 435.476 3.846 0 50 IHAA biogenic CC1CCN(Cc2nc(N3C[C@H](C(N)=O)CC[C@H]3C)c3c4c(sc3n2)CCC4)CC1 248112041 RDOMOYQTZHFDBA-HZPDHXFCSA-N 427.618 3.502 0 50 IHAA O=S(=O)(Nc1cccc(Oc2cnccn2)c1)c1ccc(OC[C@H]2CCOC2)c(F)c1 466961550 MAWIZOANPIGCAY-HNNXBMFYSA-N 445.472 3.624 0 50 IHAA Cc1ccccc1[C@@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)C1 751154028 SMCMDWJLCMRHNG-ZBLYBZFDSA-N 441.531 3.931 0 50 IHAA CCn1c(NC(=O)[C@H]2CN(C(C)=O)c3ccccc3O2)nc2ccc(Br)cc21 770906738 WSHVHZAEIZBWJU-GOSISDBHSA-N 443.301 3.571 0 50 IHAA OC[C@H](O)C1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1 1875339192 CRVKTJOHOIBFMH-FQEVSTJZSA-N 432.549 3.990 0 50 IHAA O=C(O)c1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c1 1232192 IUIOKZXRORJDBN-OAHLLOKOSA-N 446.743 3.798 0 50 IHAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1 4142992 QPHSFTYRIDFEGI-UHFFFAOYSA-N 449.620 3.811 0 50 IHAA COc1cccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 9058749 SQKCDEZUTCYDQA-UHFFFAOYSA-N 438.549 3.558 0 50 IHAA CCN1C(=O)C[C@](CC(=O)N2CCC[C@H](OCc3ccccc3)C2)(c2ccccc2C)C1=O 12099767 OXLBUSSSXMBALD-WXVAWEFUSA-N 448.563 3.610 0 50 IHAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1c(F)cccc1F)CC2 14531832 MRCJKDHDVRUJBU-UHFFFAOYSA-N 442.510 3.815 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)CC(F)(F)F)cnc21 14538778 QEYIGZHCCNKZLU-VXGBXAGGSA-N 442.438 3.571 0 50 IHAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccoc1)CC2 14747697 KQSTVJHTIVVXAZ-UHFFFAOYSA-N 447.535 3.878 0 50 IHAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCCc2ccc(Cl)cc2)c1=O 14974459 VQYQMJFIOOAMSK-UHFFFAOYSA-N 443.975 3.756 0 50 IHAA CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)cc1 15070825 XXGAFIIELAXZKO-UHFFFAOYSA-N 443.569 3.773 0 50 IHAA COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@@H](C)O)(c5ccccc54)[C@@H]3C2=O)cc1 15684453 HIQQVVDOGSFVSV-ZCXBTPBDSA-N 425.484 3.627 0 50 IHAA C[C@H]1CCCN(C(=O)COc2ccc(-c3ccc(F)cc3)cc2CN2CCN(C)CC2)C1 19741980 UMOVXZKHIQKWOT-FQEVSTJZSA-N 439.575 3.877 0 50 IHAA CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1C 43763369 KYPQXZVDOOBBJW-MZGZKICPSA-N 434.532 3.724 0 50 IHAA COc1ccc(NC(=O)N2CCN(c3ccc(Nc4ccncc4)nn3)CC2)cc1Cl 65365543 PMSSHPDDZJGWAJ-UHFFFAOYSA-N 439.907 3.631 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2cnn(-c3ccc(C)cc3)c2)C[C@@H]1CCO 95526332 AMSZZSSVNKECGN-VWLOTQADSA-N 434.584 3.648 0 50 IHAA CCO[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccccc1 170615519 UZWVKMVWWQKSCP-PGRDOPGGSA-N 430.570 3.757 0 50 IHAA CCOc1ccc(OS(=O)(=O)c2c(Cl)nc3ccc(Br)cn23)cc1 225703557 KBISLGJYJOESSX-UHFFFAOYSA-N 431.695 3.917 0 50 IHAA CC(C)(C)OC(=O)NC[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2)C1CCCC1 240423817 FRCKNUJHOKRELR-OTWHNJEPSA-N 430.545 3.761 0 50 IHAA O=C1CCc2cc(OC[C@@H](O)CNC(=O)Nc3ccc4c(c3)Cc3ccccc3-4)ccc2N1 480059745 KRHSGYXIWJPGJN-FQEVSTJZSA-N 443.503 3.704 0 50 IHAA OC[C@]1(O)CCOC2(CCN(Cc3ccccc3OCc3c(F)cccc3Cl)CC2)C1 1704314076 WFKRSMNWBIQXQR-QHCPKHFHSA-N 449.950 3.927 0 50 IHAA COC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCN(c2cccc(Cl)c2C)CC1 1875254188 UJNUNIDJZIXQRV-HXUWFJFHSA-N 429.948 3.654 0 50 IHAA CC[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CC)c2cnn(CC)c2)s1)c1cnn(CC)c1 2325734827 JWEMNECOIGGBIV-ROUUACIJSA-N 442.589 3.943 0 50 IHAA O=C(NC[C@@H]1C[C@]12CCOC2)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861489 RKGOVMKSVHQJPU-NVQXNPDNSA-N 439.519 3.698 0 50 IHAA O=C(c1cc2c(nc1O)CCC2)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2Cc1ccccc1 2356157739 OTPQJWCGOLONMR-QKYMMTCKSA-N 431.580 3.834 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 786468 QZENAPGAJDNIIA-UHFFFAOYSA-N 434.867 3.951 0 50 IHAA CCOc1ccccc1N(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 824077 MRCLSJWPGYABII-UHFFFAOYSA-N 438.549 3.905 0 50 IHAA COc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1174168 MYQWTJUIDZCYMG-UHFFFAOYSA-N 442.512 3.654 0 50 IHAA Cc1c(Br)c(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)nn1C 2769338 WHAIWRGHQQFDRA-UHFFFAOYSA-N 426.677 3.781 0 50 IHAA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 2860585 ZVDQPPWXGNRKBD-UHFFFAOYSA-N 437.569 3.908 0 50 IHAA COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2869302 CHXVKWVZILPCDQ-INIZCTEOSA-N 426.494 3.793 0 50 IHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)c2cc(C)nn2C)C3)cc1 12123687 WIQDIWIXUBJYAT-GOSISDBHSA-N 439.899 3.569 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCC3)cnc2n1CCc1ccc(OC)cc1 14540955 DDVSHHWSNCUKOF-UHFFFAOYSA-N 436.512 3.997 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](NCc1nc3ccccc3s1)CC2 14741126 OSOBBQZTXPOSSQ-OAHLLOKOSA-N 435.553 3.542 0 50 IHAA Cc1cc(=O)c(C(=O)N2CCSCC2)c(CCc2ccccc2)n1Cc1ccccn1 14981594 WOXDBVPMPZINAB-UHFFFAOYSA-N 433.577 3.574 0 50 IHAA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(OC)c(Cn4cncn4)c3)C2)cc1F 19837335 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Cc1nc(-c2ccc(CNC(=O)N=c3ccc(-c4ccc(Cl)s4)n[nH]3)cc2)n[nH]1 1875319504 FXYFKUSCHSBRCV-UHFFFAOYSA-N 425.905 3.696 0 50 IHAA CN1C(=O)c2ccc(C(=O)Nc3ccc(C(C)(C)C(F)(F)F)cc3)cc2S1(=O)=O 2325745660 MCIKAIMHPUCQGZ-UHFFFAOYSA-N 426.416 3.553 0 50 IHAA Cc1csc(C[C@H]2CCCN(C(=O)C(=O)N3CCC[C@@H]3c3cc(F)ccc3F)C2)n1 2325818515 GSODUYYYJIWKIQ-DNVCBOLYSA-N 433.524 3.875 0 50 IHAA Cn1ncc(C(=O)NC[C@H]2[C@H](C3CC3)CCN2C(=O)OC(C)(C)C)c1Cc1ccccc1 2325825195 IFIOMCBMEGURKB-UGKGYDQZSA-N 438.572 3.776 0 50 IHAA CC(C)c1nc(S(=O)(=O)Nc2cc(-c3ccc(Br)s3)[nH]n2)cn1C 2325861960 DOZFZTMTDFQFKZ-UHFFFAOYSA-N 430.353 3.558 0 50 IHAA Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)ccc2N2CCOCC2)cc1 1137443 AVKAQSLZCRCDBX-UHFFFAOYSA-N 441.487 3.885 0 50 IHAA CCOc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 1167542 SVSYYZLFVCNHFC-CYBMUJFWSA-N 426.922 3.541 0 50 IHAA COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Br)c1OCC(N)=O 2836412 ZQJRFEVMRMFDPN-UHFFFAOYSA-N 434.334 3.534 0 50 IHAA Cc1cc(C)cc(N([C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)c1 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CN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCC[C@H]1S(C)(=O)=O 252672553 QFBODVHEBPEOMQ-HUUCEWRRSA-N 426.888 3.585 0 50 IHAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)OCc1nnc(-c4cccs4)o1)N(C(=O)C1CC1)C[C@]32C 253390741 BAQRFRPUQAVLPU-XKRTTZHXSA-N 427.526 3.659 0 50 IHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1ccc(C)cc1 299760044 QBLPBGGXSDKXSN-RXVVDRJESA-N 439.943 3.984 0 50 IHAA Cc1nc(SC(F)(F)F)sc1CC(=O)N[C@H](CN1CCOCC1)c1ccccc1 798157873 MFMNJGHMNUWFBC-OAHLLOKOSA-N 445.532 3.796 0 50 IHAA O=C(N=c1nc(-c2cccc(C(F)(F)F)c2)[nH]s1)c1cccc(N2CCOC2=O)c1 1875315809 IRDOHUDIKPDRGZ-UHFFFAOYSA-N 434.399 3.855 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 884641 LJZWKJKPIRDSJM-FUHWJXTLSA-N 432.450 3.824 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2)c(C)c1 1135379 BWQCDLKKVPSTGM-UHFFFAOYSA-N 437.565 3.514 0 50 IHAA CCCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(I)cc1 2814716 NNILDCGSEKDFPX-VBKFSLOCSA-N 438.265 3.571 0 50 IHAA CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 2861002 XBEMLJPKVTUDRT-UHFFFAOYSA-N 449.989 3.982 0 50 IHAA CCN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc(Cl)cc1 2871246 NRJUPFVEOIFWMV-UHFFFAOYSA-N 449.729 3.891 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1/C=C/c1ccccc1 4011336 MIRIQQBJBUKFJZ-DEYZUUILSA-N 448.519 3.603 0 50 IHAA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C(=O)c2cccc(N3CCNC3=O)c2)C1 11814231 GSNDYBKUBUXFRT-QGZVFWFLSA-N 425.916 3.913 0 50 IHAA COc1ccc(-c2noc(CN3CCC(OCc4ccccc4)CC3)n2)c(OC)c1OC 12057089 OOUQCCSBUOVNDP-UHFFFAOYSA-N 439.512 3.944 0 50 IHAA O=C1c2cccc(N3CCN(Cc4ccco4)CC3)c2C(=O)N1CCc1ccccc1F 12510560 UOAPRZNWGSDGSC-UHFFFAOYSA-N 433.483 3.580 0 50 IHAA O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1 12584013 KECQZCQJOWNRKH-NRFANRHFSA-N 426.524 3.909 0 50 IHAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2cccs2)CC1 14966104 GKOAGZHZZWATDV-DGSRBQDKSA-N 444.572 3.855 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)NC[C@H]4CCCO4)c(C)c23)c1 14992520 NIYGDLGEALZNHG-QGZVFWFLSA-N 426.542 3.572 0 50 IHAA O=C(c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1)N1CCN(c2ccccc2)CC1 15006411 DVBLHSASZJYSOY-UHFFFAOYSA-N 440.507 3.762 0 50 IHAA O=C(NC(=S)Nc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCO2 16361479 XDSPMYRFQSEPRW-UHFFFAOYSA-N 425.491 3.856 0 50 IHAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccc4cccnc4c3N1[C@H]2C(=O)C(C)(C)C 245312297 SZVXYWDZONQOJK-ZVVDCOBXSA-N 431.536 3.835 0 50 IHAA O=C(C[C@H]1N=C(O)N(c2ccccc2)C1=O)NCC[C@H](c1ccc(F)cc1)c1ccco1 252489763 JZLAYPYOXBEPPF-WOJBJXKFSA-N 435.455 3.776 0 50 IHAA O=C(Cc1csc(N2CCCC2=O)n1)N1CCC[C@@H](c2nc3c(s2)CCCC3)C1 491137641 MRYXAKGGSCSIBM-CQSZACIVSA-N 430.599 3.554 0 50 IHAA Cn1nc(C(=O)N=[S@@]2(=O)CCCN(C(=O)C[C@@H]3CCCCC3(C)C)CC2)cc1C1CC1 2332238314 KTCUBKYBUPZKTM-FZEVHQGJSA-N 448.633 3.745 0 50 IHAA Cc1cncc(CC(=O)N2CCC[C@H]([C@@H]3CCCN(C(=O)c4cc5ncccc5[nH]4)C3)C2)c1 2332239522 DETJQIWRUCRVHY-LEWJYISDSA-N 445.567 3.600 0 50 IHAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc(OC)c1OC 862461 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Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCCn2ccnc2)C4)cc1 67850280 SBRKZXXZWDHGFT-LJQANCHMSA-N 433.581 3.548 0 50 IHAA COCC[C@H](Cc1cccc(Br)c1)C(=O)N1CC(=O)N(C)[C@H]1c1ccccc1 476945437 ZVWCKEUVJQQASQ-WIYYLYMNSA-N 445.357 3.644 0 50 IHAA CCOc1cc(S(=O)(=O)N2CCN(c3ccc(C)cc3)CC2)ccc1Br 1875302816 ICYOFSHTTCMFMJ-UHFFFAOYSA-N 439.375 3.667 0 50 IHAA COc1cccc(COc2ccc(CNC[C@@H]3C[C@H](F)CN3Cc3nccn3C)cc2)c1 1875317480 YMKSUFPKGVRBHA-VXKWHMMOSA-N 438.547 3.710 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@H]1c1cc(OC)ccc1OC 1084435 BBTKHNUVFOYLIX-NRFANRHFSA-N 438.505 3.664 0 50 IHAA Cc1cc(C(=O)O[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c2ccccc2n1 1432708 FOZAPGWNZVGSFH-CYBMUJFWSA-N 437.521 3.766 0 50 IHAA O=S(=O)(c1ccc2ccccc2c1)N1CCC(N2CCN(c3ccccc3)CC2)CC1 6165899 VVTCGGXBZHTYHE-UHFFFAOYSA-N 435.593 3.815 0 50 IHAA COCc1cc(CN2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)ccc1OC 20117815 HJKHAHQAZNKBAA-XMMPIXPASA-N 427.564 3.767 0 50 IHAA O=C(NCc1ccc(F)cc1Cl)c1cc2n(n1)C[C@H](c1ccc3c(c1)OCO3)OC2 169779606 ARXGFSDZPZVLFS-HXUWFJFHSA-N 429.835 3.606 0 50 IHAA COCCN(CCCNC(=O)c1csc(C(C)C)n1)C(=O)c1csc(C(C)C)n1 170598430 XDPAYQFTMIWZII-UHFFFAOYSA-N 438.619 3.755 0 50 IHAA C[C@H](NC(=O)c1nnn(-c2ccc(F)cc2)c1C1CC1)c1ccc(Br)cn1 225434865 DXDNZEIPBQAFHV-NSHDSACASA-N 430.281 3.932 0 50 IHAA CC(C)(C)c1ccc(C[S@](=O)[C@H]2CCCC[C@H]2OC(=O)CCN2CCOCC2)cc1 248156586 DSUICHSCVSACPM-DGIFUFQNSA-N 435.630 3.810 0 50 IHAA O=C1CN(C(=O)c2ccc(NC(=O)[C@H]3[C@@H]4[C@@H]5[C@H]6[C@H]7C[C@@H]5[C@H]3[C@@H]7C[C@H]64)cc2)c2ccccc2N1 483325716 OOHVOPDPTHUPDE-HOKNIVELSA-N 439.515 3.618 0 50 IHAA COC(=O)C[C@@H](NC(=O)[C@H](O)c1cccc(C(F)(F)F)c1)c1ccc(SC)cc1 796101064 VVCYGSZKTHNGSZ-SJLPKXTDSA-N 427.444 3.881 0 50 IHAA O=C(NCCC1CCN(c2ccncc2)CC1)c1cn2ccc(Br)cc2n1 2325720502 ZPYZPSDCHJKSSZ-UHFFFAOYSA-N 428.334 3.528 0 50 IHAA CC(C)n1cc([C@@H]2C[C@@H]2C(=O)N[C@@H]2CCN(C(=O)c3ccc(-c4ccccn4)o3)[C@@H]2C)cn1 2325829449 KLBIHESXSGFNPI-BTHPGYMESA-N 447.539 3.642 0 50 IHAA CCOc1ccc(N([C@@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1 980258 ABVOLHKSWGFKOG-ZDUSSCGKSA-N 441.347 3.641 0 50 IHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)c(C)c3)cc2)n1 1133394 OUGZTFFVCIZHQB-UHFFFAOYSA-N 440.525 3.529 0 50 IHAA COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O 2057832 ZXCTXNAJJZYGNM-LJQANCHMSA-N 446.887 3.647 0 50 IHAA biogenic,in-vitro CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1 2838272 IHEVJXJYANAFOP-IAGOWNOFSA-N 437.569 3.759 0 50 IHAA COc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 6157391 XLUBJAPNKGPJRX-IAGOWNOFSA-N 443.377 3.779 0 50 IHAA CC(C)=CCN1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 11782303 CLCZSLFTTQQQLL-HHHXNRCGSA-N 446.595 3.836 0 50 IHAA COCc1ccc(CN2CCOc3ccc(CN4CCN(c5ccccn5)CC4)cc3C2)o1 12217782 GIMUDIUSZSKTTL-UHFFFAOYSA-N 448.567 3.538 0 50 IHAA Cc1ccnn1CC(=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 12243345 LXVGDKRTCDHQDU-UHFFFAOYSA-N 442.564 3.900 0 50 IHAA COc1ccc(OC)c(C(=O)NCc2nnc(SCc3ccncc3)n2CC(C)C)c1 12247807 IXLHFIIKGUWAKQ-UHFFFAOYSA-N 441.557 3.569 0 50 IHAA O=C1CN(Cc2c[nH]c3ccccc23)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1 14533855 LEMJLOWXKSQENK-XMMPIXPASA-N 440.547 3.993 0 50 IHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccccc1Cl)CC2 14535111 CNSBLHRNXJWFOP-UHFFFAOYSA-N 440.975 3.987 0 50 IHAA Cc1nn(C)cc1CN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 15072008 GYSYFNUZHMVEHR-FQEVSTJZSA-N 447.608 3.780 0 50 IHAA CN1CCC(N2CCC(CN(Cc3ccncc3)Cc3ccc4c(c3)CCO4)CC2)CC1 19794713 STWMCHYRROZZNV-UHFFFAOYSA-N 434.628 3.825 0 50 IHAA CC[C@@H](Nc1ncnc2sc(C(=O)NCCN3CCOCC3)c(C)c12)c1cccs1 23337444 PZHYFDCBNAOHSH-OAHLLOKOSA-N 445.614 3.686 0 50 IHAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 38268890 ZPBNYMWOETTYDF-HXUWFJFHSA-N 425.579 3.715 0 50 IHAA Cc1cc(C)n(-c2ccc(F)cc2CN2CCN(Cc3ccc(C)o3)[C@H](CCO)C2)n1 104419588 HREVIVNIJZMOEQ-JOCHJYFZSA-N 426.536 3.598 0 50 IHAA O=C(N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccc(Br)o1 169780772 PSPRWQWMRFBOET-CQSZACIVSA-N 433.281 3.970 0 50 IHAA CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1 1875255934 HUWZRKAGIWDWAR-UHFFFAOYSA-N 443.480 3.668 0 50 IHAA C[C@@]1(c2cccc(CNC(=O)N3CCCCC[C@@H]3/C=C/c3ccccc3)c2)NC(=O)NC1=O 2325748965 CGIHTNVIZAIGLK-KJGITRAXSA-N 446.551 3.909 0 50 IHAA C[C@@H](NC(=O)c1cnn(C)c1Cc1ccccc1)c1csc(NC(=O)C(C)(C)C)n1 2325825535 UDWMDEGLRFPNHQ-CQSZACIVSA-N 425.558 3.943 0 50 IHAA Cc1cccc([C@H](C)C(=O)N=[S@@](C)(=O)C2CCN(C(=O)CCc3nccs3)CC2)c1 2332238870 OQDTXMBJWJGZEG-ZOKDDAQRSA-N 447.626 3.803 0 50 IHAA COc1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2)cc1 652802 XBRIPNGKMRKURJ-FQEVSTJZSA-N 426.366 3.695 0 50 IHAA NC(=O)c1ccc(Cl)c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 878199 VEFLTSBQTBQFBM-UJKMTWAASA-N 428.875 3.836 0 50 IHAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1162838 YCWSKGKKPHPQKA-UHFFFAOYSA-N 446.569 3.974 0 50 IHAA CSc1nc(SCC(=O)NC[C@H]2CCCO2)c2sc3c(c2n1)COC(C)(C)C3 9410324 WTTNCKOBDOXGIK-LLVKDONJSA-N 439.628 3.652 0 50 IHAA COC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccccc2)C1=O 11788042 UNYLTXSCLNMVQM-AMGIVPHBSA-N 448.563 3.610 0 50 IHAA COc1cc(CN(C)CCc2ccccn2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12307672 JXZFHQPCCJEHFK-XMMPIXPASA-N 441.616 3.769 0 50 IHAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)CSc1ccccc1)CC2 14750356 ZRKILORCBCKVLF-UHFFFAOYSA-N 441.475 3.689 0 50 IHAA COCCN(Cc1ccc(C(=O)OC)cc1)CC1CCN(Cc2ccccc2OC)CC1 15070301 QMTJJUZYJMYRMF-UHFFFAOYSA-N 440.584 3.842 0 50 IHAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N(C)Cc2cccc3ncccc23)c1=O 20256803 NMALFPIOOAJQEL-UHFFFAOYSA-N 434.540 3.635 0 50 IHAA CC(C)(C)OC(=O)N1CCCC(C)(C)[C@H]1C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1 253418329 CHNJWSGXPNKPLY-HXUWFJFHSA-N 443.544 3.700 0 50 IHAA CCCCN(CCCC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O 2158190 GJCCJDRRBVXLGE-UHFFFAOYSA-N 435.524 3.964 0 50 IHAA Cc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)Cc2n[nH]c(-c4ccccc4)n2)O3)nc1 11995447 OGEJWVDHVYAYBP-HXUWFJFHSA-N 425.492 3.505 0 50 IHAA C[C@H](CNC(=O)c1ccc2ccccc2n1)Oc1cccc(CN(C)Cc2cnccn2)c1 12135738 RNDANHGQUOGUQC-LJQANCHMSA-N 441.535 3.854 0 50 IHAA Cc1nccn1CCN(C)C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12302069 QTSSMGNSLFMUDJ-UHFFFAOYSA-N 444.583 3.512 0 50 IHAA Cc1ccc(SC2CCN(C(=O)C[C@H]3C(=O)NCCN3Cc3cccs3)CC2)cc1 14962443 VZYLQLRNPXFALJ-NRFANRHFSA-N 443.638 3.530 0 50 IHAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1N1CCOCC1)c1ccc(Cl)cc1 19811388 FQUMUROXHFNPAT-VXKWHMMOSA-N 428.941 3.900 0 50 IHAA COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2 20913573 IUDWPERKMMWEMY-FQEVSTJZSA-N 447.583 3.526 0 50 IHAA COCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(Cl)cc2nc1N(C)C 20916452 VGAWRJZDKCYISX-UHFFFAOYSA-N 441.915 3.858 0 50 IHAA COc1ccc(Cl)cc1NC(=O)N1CCN(c2cc(N3CCCCC3)nc(C)n2)CC1 33326828 BNRZNCUNWNENCJ-UHFFFAOYSA-N 444.967 3.791 0 50 IHAA CC(C)n1c([C@H]2CCCN(C(=O)[C@H]3CCCN3C(=O)C(F)(F)F)C2)nc2ccccc21 225414519 KAZCOCJQGQOORQ-MAUKXSAKSA-N 436.478 3.877 0 50 IHAA Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239128684 KPXZNHZJKZYRBU-UOVPBQLFSA-N 444.329 3.772 0 50 IHAA CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNC(=O)Nc1ccc2c(c1)OCCO2 253426670 LYEPOMRBQZETMM-IBGZPJMESA-N 436.512 3.702 0 50 IHAA O=C(c1cncc(C(=O)N2CCc3ccc(F)cc3C2)c1)N1CCc2ccc(F)cc2C1 486658798 QYXOJPQVIFHGOI-UHFFFAOYSA-N 433.458 3.757 0 50 IHAA O=C(O)c1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cn(Cc3cccs3)nn2)o1 1875326852 PAIWMSYUXZGDHV-UHFFFAOYSA-N 440.456 3.661 0 50 IHAA COC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OC)C1c1cccc(OC)c1OC 717133 NSWGSDPDMCMKIV-MRXNPFEDSA-N 437.492 3.978 0 50 IHAA COC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1[C@H](C(=O)OC)CC2 729908 CJYHZMKQISGERE-SNVBAGLBSA-N 438.299 3.752 0 50 IHAA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N[C@@H](C)c1ccccc1 794513 UYUSRJDTGMGXEX-KRWDZBQOSA-N 433.533 3.948 0 50 IHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC 1176866 GBNUBGSAQGALHM-FQEVSTJZSA-N 425.485 3.596 0 50 IHAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc(OC)c1OC 1191879 ULOXEONHUKPZND-GOSISDBHSA-N 447.944 3.797 0 50 IHAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 1232151 DDKNMFRRSRWRSY-HNNXBMFYSA-N 432.760 3.734 0 50 IHAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN5CCC[C@H]5C4)c3n2)cc1 2753478 MHNNEIFFBMDCCR-INIZCTEOSA-N 429.446 3.644 0 50 IHAA CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCC(C)C 8440946 KBVXSXCPHXDCBZ-VGSWGCGISA-N 439.556 3.864 0 50 IHAA O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 9594250 FMRVNPJAZNMBKU-UHFFFAOYSA-N 444.487 3.739 0 50 IHAA COc1ccc(S(=O)(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3ccoc3)c2)cc1 11839980 CWFGCMXNGXJNNO-GOSISDBHSA-N 444.553 3.666 0 50 IHAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(C(=O)CCc1ccc3c(c1)OCO3)CC2 11881693 JZJHGCYMXPOMRY-OAQYLSRUSA-N 438.568 3.983 0 50 IHAA COCCN(Cc1c(C)nn(C)c1Cl)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11951570 VOUZHTZOEYEAJF-IBGZPJMESA-N 431.024 3.710 0 50 IHAA CCN(CC)C[C@H](O)COc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1OC 12210159 DBXIHDDWLNUXGR-QHCPKHFHSA-N 437.584 3.957 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@H](C)Oc2ccccc2)CC1 12314459 IKUXBPCBBNNFIO-IBGZPJMESA-N 425.525 3.877 0 50 IHAA COc1ccc(C(C)(C)NC(=O)[C@H]2CCC(=O)N(Cc3ccccc3F)C2)cc1OC 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3.751 0 50 IHAA Cn1c(SCC(=O)NC2CC2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1158426 MUTLDFWHTSCRSS-VGOFMYFVSA-N 433.537 3.505 0 50 IHAA COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1164146 GRSRNSKEWSHYMU-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)/C=C/c1ccccn1)C2 11785969 RNMKIPAXBGCUID-CFGKVWFZSA-N 428.488 3.977 0 50 IHAA O=C(CC[C@]1(Cc2ccsc2)CCC(=O)N1)N[C@H](CCn1ccnc1)c1ccccc1 11790009 RGTPPVHBFNUVHJ-ZJSXRUAMSA-N 436.581 3.864 0 50 IHAA COc1cccc(C[C@]2(C3CCN(C[C@@H](C)c4ccccc4)CC3)NC(=O)N(C)C2=O)c1 14880897 IWBRLGJCNOMKDJ-NIYFSFCBSA-N 435.568 3.674 0 50 IHAA Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2)no1 16130425 KJRQQSAPVYPOSF-UHFFFAOYSA-N 449.554 3.818 0 50 IHAA COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC 19642889 OQIMNOHZDHKBQQ-UHFFFAOYSA-N 445.368 3.517 0 50 IHAA COc1ccccc1[C@H]1CN(CCNC(=O)CCc2c(C)n[nH]c2C)Cc2ccccc2O1 19739654 SHYOVLMUAOMFJO-RUZDIDTESA-N 448.567 3.720 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3nccc4ccccc34)C2)CC1 55108894 GEWRQBVODAJOEM-OAQYLSRUSA-N 430.552 3.670 0 50 IHAA O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1C1CCOCC1 68196624 ICGMZCVSHDKQTE-LJQANCHMSA-N 434.414 3.578 0 50 IHAA in-vitro O=C(OC[C@@H]1CCCCO1)c1cc(I)ccc1Br 170593412 STBLSUYTMYFUQO-JTQLQIEISA-N 425.060 3.780 0 50 IHAA Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(CC(C)(C)O)C[C@@H]3C)cc12 170602458 PWTRMTZNXZQENI-HNNXBMFYSA-N 444.576 3.511 0 50 IHAA Cc1cc(C(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)c(C)n1[C@@H](C)c1ccccc1 225532880 NYNRGYDSDATADP-QLXKLKPCSA-N 444.535 3.699 0 50 IHAA O=C(NC[C@@]1(O)[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41)Nc1ccnc(Oc2ccc(F)cc2F)c1 433730287 RXTASFKMQJAJCQ-MGLAKUDDSA-N 439.462 3.783 0 50 IHAA O=C1N[C@]2(CCCCc3ccccc32)C(=O)N1CN1C[C@H](c2ccccc2)[C@@H]2COCC[C@@H]21 795698890 PZCNRVWQJKXSBH-QRSXMVCTSA-N 445.563 3.622 0 50 IHAA COc1ccc2c(c1)c(C(=O)NC[C@@H](c1ccc(C)o1)N1CCOCC1)c(C)n2C1CC1 1317850162 AZPXBSZBNBKYBW-QFIPXVFZSA-N 437.540 3.998 0 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O=C(c1cccc(-n2ccnc2O)c1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)no1 2325875120 HAWQFTCDILFRFX-LJQANCHMSA-N 433.443 3.668 0 50 IHAA NC(=O)CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2 1150180 CXQKIQPKNPSGDE-UHFFFAOYSA-N 435.549 3.887 0 50 IHAA CCOC(=O)c1c(N)nn(C(=O)c2ccc(Br)cc2)c1-c1ccc(OC)cc1 1432907 ZKKOBIIVVNEJSS-UHFFFAOYSA-N 444.285 3.769 0 50 IHAA Cc1c(Br)cnn1Cc1nnc(Nc2ccn(Cc3ccccc3)n2)s1 2730831 KUSJXNAQKONIPG-UHFFFAOYSA-N 430.335 3.842 0 50 IHAA COc1cc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl 8830351 YVTBJNBOCXGZOM-UHFFFAOYSA-N 429.966 3.621 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)CSc2nnc(C)s2)C1 11815066 KXJBJIAUINXBQO-OAQYLSRUSA-N 433.599 3.662 0 50 IHAA CC[C@]1(C2CCN(Cc3ccsc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12036100 KCCLGBQFRJSVOS-OAQYLSRUSA-N 432.615 3.668 0 50 IHAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2csc(SC)n2)C1 12112117 OTCPRJTTZKJAST-OAQYLSRUSA-N 434.583 3.902 0 50 IHAA CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cnc3ccccc3n2)CC1 12413568 OQYROXSXYOUJDV-UHFFFAOYSA-N 439.903 3.814 0 50 IHAA COCc1ccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)o1 15068675 CWINGFFDEHIOAC-GOSISDBHSA-N 440.525 3.886 0 50 IHAA COc1ccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c(OC)c1 169770852 LXUOVWAJCGBPOE-GOSISDBHSA-N 439.859 3.937 0 50 IHAA Cc1cccc2c(=O)n(CCC(=O)NCc3cc4cc(Br)ccc4[nH]3)cnc12 170596831 QRBQPTQAFMYREZ-UHFFFAOYSA-N 439.313 3.655 0 50 IHAA C[C@H]1CC[C@@H](C(=O)OCc2cc(Br)ccc2COC(=O)[C@H]2CC[C@@H](C)O2)O1 252500079 SMVFDYNPKAIUFG-OBQMCUGOSA-N 441.318 3.671 0 50 IHAA CC(C)c1n[nH]c(-c2cccc(NC(=O)CC[C@H]3NC(=O)c4ccccc4N=C3O)c2)n1 252527655 DCEKFIVAXIBDFE-GOSISDBHSA-N 432.484 3.714 0 50 IHAA CSc1ccccc1C(=O)N1CCOc2ccc(CN3CCCC[C@@H]3CO)cc2C1 299765387 GDBGTWXKLKFVQK-HXUWFJFHSA-N 426.582 3.790 0 50 IHAA O=C(c1cccnc1)N1CCC(C(=O)N2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)CC1 782831904 ZGWQKBQECCCIFU-HXUWFJFHSA-N 447.457 3.553 0 50 IHAA Cc1nccc(CN2C[C@H]3CN(Cc4sc5ccccc5c4Cl)C[C@@]3(CO)C2)n1 1772812119 AXOWTBNAMGDGKQ-KSFYIVLOSA-N 428.989 3.579 0 50 IHAA Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)NCC(=O)N1CCc2sccc2C1 1875253454 KABOTOOZCBIPGW-UHFFFAOYSA-N 448.470 3.780 0 50 IHAA O=C1CCc2cc([C@@H](O)CCC(=O)N3CCC[C@@H](Cn4cnc5ccccc54)C3)ccc2N1 1875264296 RKGIJRBGRNYDKG-KOSHJBKYSA-N 446.551 3.673 0 50 IHAA COc1ccc(-n2nc([C@H]3OCCc4ccccc43)nc2[C@@H]2COC(=O)N2C)cc1Cl 1875348306 MTWDECVBRYHAEY-HKUYNNGSSA-N 440.887 3.715 0 50 IHAA O=C(Nc1ccccc1Cn1ccnc1)C(=O)N1CC[C@@H]1c1cccc(Br)c1 2325732867 PPAVZUYTAUBDQR-LJQANCHMSA-N 439.313 3.606 0 50 IHAA Cc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 629081 MDXLDKCBVRAXLR-NRFANRHFSA-N 435.505 3.540 0 50 IHAA Cn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nc2ccccc2c1=O 643478 GEEOUTRMGLOVQI-UHFFFAOYSA-N 444.516 3.917 0 50 IHAA Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)COc2ccccc2C)c2ccccc2)cc1 2250898 NQMLVCYHYURMMV-SANMLTNESA-N 431.488 3.966 0 50 IHAA COCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(oc3ccccc32)c1=O 2713531 WGTFIMUJFMQDSZ-UHFFFAOYSA-N 439.493 3.529 0 50 IHAA CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=S 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C[C@@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2n1C 223228892 MKLRCLJZDKUJKX-CQSZACIVSA-N 446.960 3.648 0 50 IHAA COc1cc(OC)c(OC)cc1CN(Cc1cc(=O)n2c(C)csc2n1)C(C)(C)C 225476553 ZCZXXIWUVLNGMK-UHFFFAOYSA-N 431.558 3.891 0 50 IHAA COc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1 239038886 FCUQAEXLQOHCQV-PMVPLLRKSA-N 440.883 3.737 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1C 239235821 WUERUYXEXOPARX-BZRIBIQUSA-N 429.472 3.655 0 50 IHAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12 245309433 CTLOGBVHJCVBFC-FQJHJXCSSA-N 449.510 3.952 0 50 IHAA O=C(CCc1cc(O)no1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857702603 OYTGOVGGMLVIID-OAQYLSRUSA-N 441.572 3.801 0 50 IHAA Cn1cc(C[N@]2C[C@@H]2COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cn1 1875385145 NIRGQLVOWACELD-WVXBCFDCSA-N 426.520 3.767 0 50 IHAA CO[C@@H]1CC[C@@]2(C(=O)N3CCN(C(=O)c4cc5ccc(Cl)cc5o4)C[C@@H]3C)CC[C@@H]12 2325839017 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426.511 3.672 0 50 IHAA COCCCCN(C(=O)[C@H](C)OC[C@H]1CCCCO1)c1ccc(Br)cn1 253430863 XWSVILGBEVRMLN-DOTOQJQBSA-N 429.355 3.578 0 50 IHAA O=C([C@@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 474425134 DUTPHCNFOLRNSO-XBYYOTFTSA-N 442.485 3.848 0 50 IHAA Cc1ccc(N2CCCN(C(=O)N[C@@H](Cn3ccccc3=O)c3ccccc3)CC2)cc1 800763209 QYMCRJSXDVDBOW-DEOSSOPVSA-N 430.552 3.820 0 50 IHAA O=C(Nc1nnc(C2CCOCC2)s1)N[C@H](CCO)c1cccc(C(F)(F)F)c1 1310817568 QNBGUEDTCUOOMB-CQSZACIVSA-N 430.452 3.696 0 50 IHAA O=C(Cc1ccc(C(F)(F)F)nc1)Nc1ccc(Br)cc1-c1nc[nH]n1 2325871240 DFAHTUIRZDXTAN-UHFFFAOYSA-N 426.196 3.829 0 50 IHAA COCc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)ccc1OC 6241201 RRMSPNKGBOSWLD-HNAYVOBHSA-N 447.557 3.649 0 50 IHAA O=C(Nc1ccc(OC(F)(F)Cl)cc1)NS(=O)(=O)Oc1ccccc1Cl 8867256 SAQQGLRCVUPMQL-UHFFFAOYSA-N 427.212 3.953 0 50 IHAA COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3ccccn3)c2N1 9060612 XQQPPTYTLWMPJX-FUHWJXTLSA-N 431.418 3.877 0 50 IHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2F)cc1 10013798 WKKATDCJVGJSAD-UHFFFAOYSA-N 442.512 3.706 0 50 IHAA COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC 12417930 XNLNCDIQUVREBK-OKILXGFUSA-N 432.904 3.859 0 50 IHAA O=C(c1cc(C2CC2)n[nH]1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12431176 PQGDVYUJCRLPNF-NRFANRHFSA-N 440.563 3.960 0 50 IHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccs2)cc1OCC1(C)COC1 14976341 KCADHQZABPPNDI-SFHVURJKSA-N 431.554 3.993 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(C)c(C)c1 16448413 HOBMCDMSFJTREK-UHFFFAOYSA-N 442.537 3.725 0 50 IHAA Cc1cn2nc(C(=O)NCc3ccccc3C(F)(F)F)cc2c(N2CCSCC2)n1 169768831 PTQBLHPXHJICBA-UHFFFAOYSA-N 435.475 3.540 0 50 IHAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239090926 HLKNOIIRDSUWSK-JQKDNIJSSA-N 441.483 3.672 0 50 IHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@@H]2CCCN21 248342653 YPHXLCSUUWHSJE-AJGMTHFWSA-N 449.938 3.696 0 50 IHAA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)Nc1ccc2c(c1)OCCO2 253426673 LYEPOMRBQZETMM-LJQANCHMSA-N 436.512 3.702 0 50 IHAA COCc1c(C(=O)N(C)[C@@H](C)c2nc(C)cs2)cnn1-c1nccc(-c2ccco2)n1 299760272 PLVDQVAGJNYFFW-AWEZNQCLSA-N 438.513 3.667 0 50 IHAA COc1ccc(NS(=O)(=O)c2cc(Cl)cc(C(N)=O)c2)c(OCc2ccccc2)c1 410400995 UJCXZKIEGYWCOS-UHFFFAOYSA-N 446.912 3.827 0 50 IHAA COc1cc(S(=O)(=O)N(C)[C@H]2CCCc3nc(C)sc32)ccc1Br 474138931 UUYQNPGCXGFTDI-AWEZNQCLSA-N 431.377 3.921 0 50 IHAA O=C(Cn1cnc2sccc2c1=O)N(Cc1ccc2c(c1)OCO2)C1CCCCC1 476835666 SJIYLIZPIZCCGL-UHFFFAOYSA-N 425.510 3.548 0 50 IHAA CC1=C(CCN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)C(C)(C)CCC1 828111347 FZXYCTORMYDNML-GMAHTHKFSA-N 436.604 3.564 0 50 IHAA Cc1ccc(CCN(C[C@@H]2CCCO2)C(=O)N[C@@H]2CCN(C(=O)Cc3ccccc3)C2)cc1 1875254186 RASVPZKQOKFJAY-RPBOFIJWSA-N 449.595 3.572 0 50 IHAA Cc1ccoc1C(=O)N=[S@](C)(=O)C1CCN(C(=O)[C@@H](C)Sc2ccccc2)CC1 2332239066 VFPPPPFOZCHBMS-HYDGNGQDSA-N 434.583 3.998 0 50 IHAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 654404 ZOENROBWNOOKRU-HNNXBMFYSA-N 435.929 3.943 0 50 IHAA COc1ccccc1N(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1149552 BBRHZWRIXOCDDG-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1nc2c4c5c(sc4ncn2n1)CCC5)CCCC3 2788826 IWVGQSONJCBSLN-UHFFFAOYSA-N 434.550 3.526 0 50 IHAA O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2800640 WSQBAXKMBXMQAV-CYBMUJFWSA-N 446.422 3.764 0 50 IHAA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Br)c2)NC(=O)N1 4083936 ZSRBNFBSUHAJRC-GOSISDBHSA-N 431.286 3.699 0 50 IHAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)C1=CCCC1)CC2 11882468 RMCPOCGLHNLFFC-RPWUZVMVSA-N 445.563 3.942 0 50 IHAA Cc1nc(CNC(=O)c2cc(COc3cccc4cccnc34)on2)nc2c1CCCC2 11945268 OVFCJEGFZUIXJB-UHFFFAOYSA-N 429.480 3.709 0 50 IHAA COc1ccc(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2ccc(F)cc2Cl)C3)nn1 12053191 ZHEXEKDDWGZRNT-OAHLLOKOSA-N 427.863 3.987 0 50 IHAA Cc1cn2cc(CN3C(=O)CC[C@H]3CCNCc3cc4c(cc3Cl)OCO4)nc2s1 12150910 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CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2SC)nc1C(F)(F)F 253428137 HYRDUPPZYCUZCQ-UHFFFAOYSA-N 426.463 3.861 0 50 IHAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]1[C@H]1C[C@H](OC(C)=O)[C@H]3CC(=O)CC[C@]3(C)[C@@H]1C[C@H]2OC(C)=O 257347972 AEBGBTLRZFVRJG-MUGFNVSDSA-N 448.556 3.613 0 50 IHAA C[C@@H]1c2c(F)cccc2CCN1C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 737700922 SJXLMOBPSSCFQM-DXPJPUQTSA-N 445.494 3.892 0 50 IHAA O=C1[C@H](NC(=O)N2CCC[C@@H]2CC(F)(F)F)CCN1c1cccc(OC(F)(F)F)c1 1875264113 HKVMWXVCYYWGDC-TZMCWYRMSA-N 439.356 3.817 0 50 IHAA Cc1cccc(C[C@@H](CO)NC(=O)c2ccc(Cn3cc(-c4cccs4)nn3)cc2)c1 1875325136 ILFPZOFHCNQQLE-NRFANRHFSA-N 432.549 3.697 0 50 IHAA CCCCN(CCCO)C(=O)c1cc(-c2cccnc2)nc2nc(N3CCCC3)sc12 2325735074 ZETOXTMLONJDHE-UHFFFAOYSA-N 439.585 3.978 0 50 IHAA COc1ccc(C2(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CCCC2)cc1OC 1110491 FOHOILWURROGSD-UHFFFAOYSA-N 435.524 3.952 0 50 IHAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1161500 DZEYSVWUHBJJCT-UHFFFAOYSA-N 432.523 3.605 0 50 IHAA CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(F)cc2)C1=S 1438458 DSNBEBUULVOUNJ-SFHVURJKSA-N 433.936 3.868 0 50 IHAA COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 2170031 RXRMWXJAOPPDFZ-UHFFFAOYSA-N 432.586 3.996 0 50 IHAA Cn1c(SCC(=O)Nc2nn(Cc3ccccc3)cc2Cl)nc2ccccc2c1=O 2802282 KDOPWVXWJYNISU-UHFFFAOYSA-N 439.928 3.563 0 50 IHAA Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1 2804651 OGWNRURNVMYKQO-UHFFFAOYSA-N 433.843 3.733 0 50 IHAA CC(C)(C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2959624 LOJLNWBGYPENDT-UHFFFAOYSA-N 425.348 3.559 0 50 IHAA CCCN1CN(CN2CN(CCC)Cn3c2nc2ccccc23)c2nc3ccccc3n2C1 4391518 VFIBNBANIYYKCH-UHFFFAOYSA-N 444.587 3.938 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 8398197 MKXGCRKBHUHYGT-UHFFFAOYSA-N 426.469 3.788 0 50 IHAA O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)N1CCCCCC1 8610717 CURSSWIVMDZBKT-UHFFFAOYSA-N 432.499 3.941 0 50 IHAA COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 8767683 SGXKYBLBOXPOPS-QHCPKHFHSA-N 446.507 3.665 0 50 IHAA CC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 11982256 MLUJYWAWXAYCNH-HFZDXXHNSA-N 433.552 3.768 0 50 IHAA CN(Cc1cccc(-n2cccn2)c1)Cc1ccccc1OC[C@H](O)CN1CCCCC1 12024190 YJXCDHFPJPQVPY-RUZDIDTESA-N 434.584 3.730 0 50 IHAA COc1ccccc1CN1C[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)CCC1=O 12440166 GTZIPFVVKIZZMI-QFIPXVFZSA-N 434.536 3.555 0 50 IHAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)no2)cc1 21807518 NLJMDTMPNSOHLF-NRFANRHFSA-N 441.915 3.807 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4ccc(OC)c(OC)c4)C3)[nH]n2)cc1 169753917 SUWBNGKZZUYRCY-GOSISDBHSA-N 436.512 3.501 0 50 IHAA CS(=O)(=O)c1ccc(-c2csc(CC(=O)NCCOC3CCCCCC3)n2)cc1 241277560 LHCMTOQVYSITOO-UHFFFAOYSA-N 436.599 3.612 0 50 IHAA O[C@H](COCCOc1ccc(Cl)cc1)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 242273778 YFWIKFAGWQBGJA-FPOVZHCZSA-N 433.932 3.705 0 50 IHAA Cc1c(NS(=O)(=O)c2cc(Br)cnc2Cl)n[nH]c1-c1ccccc1 328594393 HHVWIZHQTHQTKF-UHFFFAOYSA-N 427.711 3.997 0 50 IHAA Cc1cc(-c2noc([C@H](C)NC(=O)N[C@@H](C)c3nnc4n3CCCCC4)n2)ccc1F 472209491 UTDPXOUYGQHNQN-KBPBESRZSA-N 427.484 3.623 0 50 IHAA C[C@@H](c1cc(Cl)ccc1Cl)n1nccc1NC(=O)Cn1nc2n(c1=O)CCCCC2 1322338639 LCHVGWWMLBIVRK-ZDUSSCGKSA-N 449.342 3.523 0 50 IHAA CCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2c1nnc(-c2ccccc2)s1 1704312668 HREMRJAPNABNGL-WWMYMODYSA-N 425.583 3.768 0 50 IHAA O=C1Cc2cc(CCCC(=O)Nc3ccc(F)cc3Cn3ccsc3=O)ccc2N1 1875261242 JKXSMMHJNGUPPR-UHFFFAOYSA-N 425.485 3.553 0 50 IHAA Cc1cc(NC(=O)c2cccc(C(=O)N3CCCC3)n2)n(-c2nc3ccccc3s2)n1 1875307845 NAWIHPWVQYZAID-UHFFFAOYSA-N 432.509 3.674 0 50 IHAA CC(=O)N1CCc2cc(Nc3cc(-n4nc(C)c(Br)c4C)ncn3)ccc21 1875309278 DHXYIEXTJFGMCB-UHFFFAOYSA-N 427.306 3.694 0 50 IHAA CCc1c(NC(=O)[C@H]2C[C@@H]2C(=O)Nc2cnn(CC(C)C)c2CC)cnn1CC(C)C 2325743877 MOQAWNALSQGNNG-IRXDYDNUSA-N 428.581 3.730 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)N[C@H]1Cc2ccccc21 2325745258 RXJUITNPQSLZTI-GOTSBHOMSA-N 446.551 3.781 0 50 IHAA CCc1nnc(N(C)[C@H]2CCCSC2)n1CCc1ccc(OCC(F)(F)F)nc1 2325842705 GGGHGUQCOKWKHU-HNNXBMFYSA-N 429.512 3.751 0 50 IHAA O=S(=O)(c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1151636 NNHGVBSIQYJTBO-UHFFFAOYSA-N 449.292 3.979 0 50 IHAA CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)C1 9329288 YZQJFHNPNVPKFB-INIZCTEOSA-N 443.931 3.545 0 50 IHAA COc1ccc(C(=O)CCC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccccn4)c3O2)cc1 11838694 QMPCQMCJSBMWEC-FQEVSTJZSA-N 434.467 3.979 0 50 IHAA O=S1(=O)CC[C@@H](NCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)C1 12454500 JYWXOGFJWABESS-LJQANCHMSA-N 446.569 3.822 0 50 IHAA COc1ccc(CNC2Cc3ccccc3C2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12459502 ZBXQOQJSLRZVMB-SANMLTNESA-N 446.591 3.824 0 50 IHAA CCOC(=O)c1c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CC[C@H](C)C2 14505222 JFYNDMLYDBQILR-SOUVJXGZSA-N 446.569 3.553 0 50 IHAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3c(C)n[nH]c3C)CCC(=O)N2)c2ccccc12 14982996 BTADZGBJBFZIGM-AREMUKBSSA-N 448.567 3.818 0 50 IHAA COc1cccc(OC)c1C(=O)N[C@@H](C)c1nnc(SCc2ccccc2C)n1C 19782101 AQXBEAGDYMJSJF-HNNXBMFYSA-N 426.542 3.924 0 50 IHAA Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1 22056134 DOBZFFWLHXORTB-UHFFFAOYSA-N 443.964 3.609 0 50 IHAA biogenic,in-vitro O=C1N(CCc2ccccc2)C(c2ccccc2)=N[C@]1(Nc1ncccn1)C(F)(F)F 44903814 IWXJNDKGMMYMJD-OAQYLSRUSA-N 425.414 3.679 0 50 IHAA COC(=O)[C@@H]1CN(C(=O)c2cc(NC(C)=O)cc(C(F)(F)F)c2)C[C@H]1c1ccccc1 225598667 DFTXBTDZQMBPMM-RBUKOAKNSA-N 434.414 3.693 0 50 IHAA O=C([C@@H]1CC12CCN(Cc1ccc(O)cc1)CC2)N1CCN(C/C=C/c2ccccc2)CC1 299761864 YTLPCQCGZUWKFC-KCROQMHPSA-N 445.607 3.852 0 50 IHAA Cn1nc(C(F)F)c2cc(C(=O)N[C@@H]3CCN(c4ccc(F)c(Cl)c4)C3=O)sc21 471102905 CQRQQPCBFAGQAV-GFCCVEGCSA-N 442.850 3.900 0 50 IHAA Cc1cc(CN[C@H]2CCCN(Cc3cccs3)C2)c(C)c(CN2CCN(C)CC2)c1 952870040 QMJLBBXCHDABHQ-DEOSSOPVSA-N 426.674 3.867 0 50 IHAA O=C(Nc1ccc(N2CCCC2)c2ncccc12)c1ccc(C(=O)N2CCOCC2)cc1 952981009 SYYSLJAALYBZNM-UHFFFAOYSA-N 430.508 3.560 0 50 IHAA Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)C2CCS(=O)(=O)CC2)cc1 1875262738 OFRPKOQPCWAACJ-UHFFFAOYSA-N 437.565 3.556 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 951586 MCGURSLZGWGBEQ-OLZOCXBDSA-N 440.521 3.673 0 50 IHAA COC(=O)c1sc(NC(=S)NCCc2ccc(Cl)cc2)c(C(=O)OC)c1C 1121355 GCXCYRNCWOVAHP-UHFFFAOYSA-N 426.947 3.812 0 50 IHAA CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 1145892 HYMUKTJVRDRWLM-UHFFFAOYSA-N 438.549 3.788 0 50 IHAA COc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@H](C)C[C@H]3C(F)(F)F)c(OC)c1 2790988 SLCBIBJABJQOMM-OTYXRUKQSA-N 440.451 3.744 0 50 IHAA CCOc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3CCc3ccccc3F)C2)ccc1O 11788140 WGSXRVBROHJJFR-IRLDBZIGSA-N 426.532 3.986 0 50 IHAA COc1ccccc1C(=O)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 12217981 BPLVEJPXYGOHNG-UHFFFAOYSA-N 445.548 3.952 0 50 IHAA CC(C)S(=O)(=O)c1ncc(CN(C)[C@@H](C)c2ccccn2)n1CCc1ccccc1 12305129 GPIWSFFYRFEGCX-IBGZPJMESA-N 426.586 3.896 0 50 IHAA Cc1ccc(C[C@@]2(CCC(=O)N[C@@H]3CCCN(Cc4ccccc4)C3)CCC(=O)N2)cc1 12451652 FGYOHPXYONRENZ-SHQCIBLASA-N 433.596 3.747 0 50 IHAA COCCN1CCn2c(nc3cc(NC(=O)c4cccc(Br)c4)ccc32)C1 19874452 SGHPWNZVIVHNOX-UHFFFAOYSA-N 429.318 3.513 0 50 IHAA CCCc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 20065441 XKKBRUOOHNYXTK-UHFFFAOYSA-N 441.601 3.787 0 50 IHAA COc1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)c(OC)c1 169754710 LZTALWJXBASCMN-UHFFFAOYSA-N 425.460 3.988 0 50 IHAA Cc1[nH]c2ccc(C(=O)N3CCN([C@H]4CCCN(Cc5ccccc5)C4=O)CC3)cc2c1C 170593344 ZTFQXOLGCOWGON-VWLOTQADSA-N 444.579 3.734 0 50 IHAA COc1ccc([C@@H]([C@@H]2C(=O)Nc3ccccc3C2=O)[C@H]2C(=O)Nc3ccccc3C2=O)cc1 239302897 FTXPRGHYLBJECD-DKUWSORSSA-N 440.455 3.681 0 50 IHAA C[C@H](CO)[C@@H](NC(=O)c1cnc([C@H]2CCCO2)s1)c1ccc(Br)cc1 241124158 JGAKNYFJPRJODR-DJSGYFEHSA-N 425.348 3.857 0 50 IHAA COc1ccc(C(=O)OCc2cnc(C)c3c2CN(c2ccc(C)cc2)C(=O)CO3)cc1 1775973646 WMNKJRJKWAZGHM-UHFFFAOYSA-N 432.476 3.990 0 50 IHAA Cc1cc(NC(=O)N[C@H](c2ccc(F)cc2)c2ccn(C)n2)ccc1N1CCN(C)CC1 2325722615 BPFVNLLSUKWQKD-HSZRJFAPSA-N 436.535 3.531 0 50 IHAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1 649933 VODSIHZUDWDPIP-UHFFFAOYSA-N 433.331 3.984 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc3c(cc2c1=O)CCCC3 2397813 PNRHTNSMLZUVQQ-UHFFFAOYSA-N 436.537 3.624 0 50 IHAA Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cnccn1 2865797 XAKUJSOGVNYMRI-UHFFFAOYSA-N 428.827 3.675 0 50 IHAA Cc1ccc(C(=O)CCC(=O)OCC(=O)c2cccc(I)c2)cc1 2989913 KHSPJIBVTQHGCS-UHFFFAOYSA-N 436.245 3.989 0 50 IHAA COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SCC2 6559328 IBCHTOCLHNTRSQ-UHFFFAOYSA-N 439.562 3.929 0 50 IHAA CCN(CC)CCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21 9008932 POANTKOHXPOYEB-UHFFFAOYSA-N 435.391 3.971 0 50 IHAA Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F 11663976 RKQDXTWHYUJELZ-KRWDZBQOSA-N 447.580 3.786 0 50 IHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCOc4ccccc4C3)cc2)c1)c1cccnc1 11911247 VXTLTRXXOSHCFE-UHFFFAOYSA-N 439.475 3.554 0 50 IHAA O=C(NCc1cccnc1)C1CCN(C2CCN(Cc3cc4ccccc4o3)CC2)CC1 11938008 DNZCTDBVZFYUCR-UHFFFAOYSA-N 432.568 3.821 0 50 IHAA O=C(NCC1(O)CCCCC1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12075766 WKHYBCYCPKYQRP-UHFFFAOYSA-N 434.584 3.660 0 50 IHAA COc1ccccc1-c1cn2c(C(=O)NCc3ccc(-n4cncn4)cc3)csc2n1 12301571 OGUUEXAMRKASHS-UHFFFAOYSA-N 430.493 3.582 0 50 IHAA COc1cc(CN2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)cc(OC)c1O 20877972 HIOZOSYIYYXXSJ-NRFANRHFSA-N 445.991 3.849 0 50 IHAA COc1cccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 96900480 PVWIREUYHWDOGR-XMMPIXPASA-N 432.564 3.842 0 50 IHAA COc1ccc(CN2CCN(Cc3ccc(-n4cccn4)cc3C)C[C@H]2CCO)cc1C 104309495 XSVALJPJSPFBEF-RUZDIDTESA-N 434.584 3.567 0 50 IHAA CCOc1ccc(CC(=O)NCCn2ccn3nc(-c4ccc(C)cc4C)cc3c2=O)cc1 169775695 KSAQABLZPWROIY-UHFFFAOYSA-N 444.535 3.537 0 50 IHAA COc1cc(Cl)c(C)cc1NC(=O)CN(C)[C@@H](CNC(=O)OC(C)(C)C)C1CC1 225408878 QPJJNNPUZFQNGN-KRWDZBQOSA-N 425.957 3.831 0 50 IHAA C[C@H](C(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 252452992 UPNLMSNJAIQOAC-UKTJJGFNSA-N 440.543 3.740 0 50 IHAA COCCCn1c(COCc2ccccc2)nnc1N1CCO[C@@H](c2ccc(F)cc2)C1 253397842 XMCSPQGRQANEMO-JOCHJYFZSA-N 440.519 3.748 0 50 IHAA CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)o2)cc1 653674 QPFAWZZMIDBGTK-LJQANCHMSA-N 430.354 3.678 0 50 IHAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccc(Cl)cc1 1145284 IJVZNPBMIPCRTN-UHFFFAOYSA-N 436.961 3.646 0 50 IHAA CC(C)(C)OC(=O)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2517150 LIWKOFAHRLBNMG-FQEVSTJZSA-N 440.496 3.893 0 50 IHAA biogenic CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 6286886 LQNPWLVTDAGCTJ-UHFFFAOYSA-N 439.562 3.731 0 50 IHAA CC(=O)N1CCC[C@H]1C(=O)N(Cc1cccnc1)CC1CCN(Cc2ccccc2C)CC1 12305383 ZSQJJHSFIOPVGJ-SANMLTNESA-N 448.611 3.642 0 50 IHAA CC1(C)COC(c2ccccc2NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)OC1 12402437 AAGQCWCULFPIEQ-UHFFFAOYSA-N 430.526 3.686 0 50 IHAA CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(OC)c(OC)c2)CC1 12413566 RSMINQDLGNMKJM-UHFFFAOYSA-N 447.919 3.888 0 50 IHAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCCc2ccccc2F)c1=O 15072362 XJBBMGKJHIFIHI-UHFFFAOYSA-N 441.547 3.803 0 50 IHAA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1 15769802 UCXZFTJEIJFXRD-HXUWFJFHSA-N 442.899 3.849 0 50 IHAA Cc1nc(CC(=O)N2CCC[C@@H]3CN(C(=O)CCCc4ccccc4)CC[C@@H]32)cs1 23398180 DVSSORCSPLMGMV-IRLDBZIGSA-N 425.598 3.856 0 50 IHAA Cc1ccc(O[C@@H](C)C(=O)N2CCN(Cc3cccnc3)C[C@@H]2C)c(Br)c1 225390662 FPTPDBYTAUCIOX-IRXDYDNUSA-N 432.362 3.653 0 50 IHAA COc1ccc([C@@H](C)NC(=O)C2CCN(c3nccn4nc5c(c34)CCCC5)CC2)cc1 263619485 YWPLYQZTUOAIMQ-QGZVFWFLSA-N 433.556 3.711 0 50 IHAA Cc1noc(C)c1CC(=O)NCc1nc(-c2cccc(NC(=O)c3ccccn3)c2)oc1C 299793150 GJVUFLJPJZDPMK-UHFFFAOYSA-N 445.479 3.761 0 50 IHAA CC(=O)N1CCC[C@H](Cn2c(-c3cnccn3)cs/c2=N\c2ccc(F)cc2F)C1 1875255777 GVDAUNSWGOSSPT-UZGAPFOWSA-N 429.496 3.776 0 50 IHAA Cc1ccc(-n2cc(COC(=O)[C@@H](C)SCC(=O)Nc3ccc(F)cc3)nn2)cc1 1875353311 ZXMINPTWGCFPCU-OAHLLOKOSA-N 428.489 3.518 0 50 IHAA C[C@H](OCc1cn(CCCCC(=O)O)nn1)C(=O)N(Cc1cccc(F)c1)C1CCCC1 1875356040 RSTQREJPSYVXIT-KRWDZBQOSA-N 446.523 3.549 0 50 IHAA Cc1cccc(C(=O)Oc2cccc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)c2)c1 896538 PNZIKPZOBCUQRK-UHFFFAOYSA-N 427.460 3.642 0 50 IHAA O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(C(=O)Oc2ccccc2)cc1 1115771 LYFUKIZCQYWYON-UHFFFAOYSA-N 428.444 3.818 0 50 IHAA CCCc1cc(C(=O)N2CC[C@@]3(CCCN(Cc4cccc(OC)c4OC)C3)C2)n(C)n1 11844031 BOVJTVNPHIHJDA-RUZDIDTESA-N 440.588 3.518 0 50 IHAA Cc1ccc2nc(CN3CCC[C@@H](C(=O)c4cccnc4)C3)nc(N3CCSCC3)c2c1 12030402 GNQVZOLHVFCGTK-HXUWFJFHSA-N 447.608 3.981 0 50 IHAA CN(C)CC(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12132769 CZNKRRLRYWMEKT-LECGRMGRSA-N 433.596 3.570 0 50 IHAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cc(C)n(C)n2)CC1 13594518 YFOIDMNWOPFQBR-UHFFFAOYSA-N 437.462 3.776 0 50 IHAA CC(C)Cc1cc(C(=O)N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)no1 13596012 DIYRDLPUSYTFCV-LJQANCHMSA-N 426.561 3.602 0 50 IHAA CC1=NN(C(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)[C@](O)(C(F)(F)F)C1 13960007 UFFYPQZYWNWMFN-OAHLLOKOSA-N 437.205 3.699 0 50 IHAA CCCCOc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC 16382510 KBAACFLEFCLFFN-QGZVFWFLSA-N 441.322 3.828 0 50 IHAA COc1cc(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)cc1Cl 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CCOc1cc(NC2CCN(C(=O)N[C@H]3CC(C)(C)Oc4cc(F)ccc43)CC2)ncn1 467223715 GMTKXKSOKOYDAI-SFHVURJKSA-N 443.523 3.903 0 50 IHAA CC(C)(C)OC(=O)NC[C@H]1CCCN(Cc2nc(-c3cc(F)c(F)c(F)c3)no2)C1 767891050 OSKDCHVUPKYFBY-GFCCVEGCSA-N 426.439 3.891 0 50 IHAA C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)cc2)C[C@@H](C)O1 1351858714 IOIITVSPLJTVJZ-XSRQCEPYSA-N 448.972 3.880 0 50 IHAA COC(=O)c1cc(C=O)n2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 1772717933 KGXVQXDSPNZTGY-UHFFFAOYSA-N 430.460 3.852 0 50 IHAA O=C(N[C@@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O)c1ccnc(N2CCCCC2)n1 1875318003 JMIDQRHZAHQSTL-GOSISDBHSA-N 448.354 3.699 0 50 IHAA O=C(Nc1ccccc1I)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 837567 ZCLSGGHYLYNIFW-NSHDSACASA-N 440.668 3.936 0 50 IHAA COc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCOCC3)o2)cc1 2820087 DKQJFIOGFMCCFD-XLNRJJMWSA-N 432.476 3.585 0 50 IHAA CCc1cc(C(=O)OC)c(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 2859117 PODAWGFHBSGCPC-UHFFFAOYSA-N 430.555 3.704 0 50 IHAA O=C(CCC1CCN(Cc2nc3ccccc3[nH]2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 11819538 HWZFVOXONVQOIK-QHCPKHFHSA-N 445.611 3.946 0 50 IHAA CCCn1cc(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)c(C)n1 11821184 NKMKFXTVFGCTSR-UHFFFAOYSA-N 438.664 3.805 0 50 IHAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(C(=O)C2=CCCC2)CC3)c1 12245630 UPGGLWPNMFKHAC-JOCHJYFZSA-N 449.599 3.907 0 50 IHAA CC(C)Oc1ccc(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)cc1CO 12592685 WDJJYDMZQLHFKE-OAQYLSRUSA-N 445.648 3.511 0 50 IHAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2nc3n(n2)[C@@H](C(F)F)C[C@H](C)N3)c1C 13124663 NVXPFZDIDLVPDC-BLLLJJGKSA-N 429.475 3.711 0 50 IHAA CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1S[C@@H](C)C(=O)NC(C)(C)C 13956524 JZMMCAHBJRCYAK-ZDUSSCGKSA-N 437.997 3.918 0 50 IHAA CN(C[C@@H]1Cc2ccccc2O1)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 14881476 OHGMMTKYISHJSI-GBXCKJPGSA-N 426.944 3.774 0 50 IHAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)CCc2cccs2)C1 14994538 DNNFDLVFQAAKQD-KNQAVFIVSA-N 426.582 3.989 0 50 IHAA O=C(c1nc2sccn2c1CN1CCC(c2nc3ccccc3[nH]2)CC1)N1CCCC1 20906263 QBTAWKZGASMSKY-UHFFFAOYSA-N 434.569 3.888 0 50 IHAA CC(C)(C)OC(=O)Oc1ccc(I)nc1I 35270433 OTQYIMVKIVIVNJ-UHFFFAOYSA-N 447.010 3.605 0 50 IHAA in-vitro COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3cn(C)c4ccccc34)C2)CC1 55120324 KEHPETCEVWBXFV-HXUWFJFHSA-N 432.568 3.614 0 50 IHAA COc1ccc(NC(=O)N2CCN(c3ccc(Nc4ccccn4)nn3)CC2)cc1Cl 65363247 JGRQFVUWGFSVOX-UHFFFAOYSA-N 439.907 3.631 0 50 IHAA O=C(Cc1ccccc1Br)N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169754071 FIAKYJZAHVRGLG-QGZVFWFLSA-N 443.320 3.916 0 50 IHAA CCN(CC)C(=O)COc1ccc(NC(=O)[C@@]2(N(C)C)CCc3ccccc32)cc1Cl 170620898 WXCXOMABGAXGBP-XMMPIXPASA-N 443.975 3.929 0 50 IHAA Cc1cccc(CC2(O)CCN(C(=O)COc3ccccc3OCC(F)(F)F)CC2)c1 225433176 REIGGILVQWAPCD-UHFFFAOYSA-N 437.458 3.911 0 50 IHAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1)Nc1ccc(Cl)cc1 239165090 NKYUOQBQYKWOCJ-VAMGGRTRSA-N 446.979 3.823 0 50 IHAA O=C(c1ccc(Cl)cn1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857704944 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COc1ccc([C@@]2(CC(=O)NC[C@H](C)c3ccccc3)CC(=O)N(C3CCCC3)C2=O)cc1 12097748 LLQUHOVKFXQPIY-UZTOHYMASA-N 448.563 3.945 0 50 IHAA O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)C(=O)c2ccccc2)CC1 12387242 WYTLQMXIURXWIY-UHFFFAOYSA-N 435.459 3.713 0 50 IHAA Cn1c(=O)n(C)c2cc(CNC(=O)c3ccc4oc(-c5cccc(F)c5)nc4c3)ccc21 12745487 FYBYLYVCAPIBBT-UHFFFAOYSA-N 430.439 3.754 0 50 IHAA CC(C)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nccs3)CC2)C1=O 14755693 DCCPOFGJTXOYHB-UHFFFAOYSA-N 426.586 3.641 0 50 IHAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)C[C@@H]1NC(=O)c2ccccc21 14975721 AHUVPTDHCJLDMC-QHCPKHFHSA-N 439.987 3.928 0 50 IHAA CCN1CCC[C@@H](CN(C)Cc2cnc(S(=O)(=O)CC(C)C)n2Cc2ccccc2)C1 19227951 LQHYUFCHWIIQLZ-QFIPXVFZSA-N 446.661 3.525 0 50 IHAA O=C(Cc1ccccc1Br)N[C@@H]1CCN(c2cc(-c3cccs3)n[nH]2)C1 169754175 MWYFPJRVXBBJIH-CQSZACIVSA-N 431.359 3.838 0 50 IHAA Cc1cc(N2CC[C@]3(O)CCCC[C@@H]3C2)nc([C@H](C)N2CC[C@]3(O)CCCC[C@H]3C2)n1 252476809 BZEVBUNFRZVASC-IRZMIGAXSA-N 428.621 3.604 0 50 IHAA CCOc1c(Cl)cc(C(=O)N2C[C@H](CC)N(CC(C)(C)O)C[C@H]2CC)cc1OC 252585244 HHMJEINRTCKCGO-DLBZAZTESA-N 426.985 3.833 0 50 IHAA CCc1cc(N2CCC(NC(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)CC2)ncn1 480161959 SJECGRUMCMGNSL-UHFFFAOYSA-N 444.461 3.642 0 50 IHAA CC(C)c1ccc(N2C[C@H](C(=O)N3CCC(c4nnc5ccccn45)CC3)CC2=O)cc1 952974535 IVWNXPVMULLWOG-HXUWFJFHSA-N 431.540 3.612 0 50 IHAA Cn1nc(NC(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)c2ccccc21 1311313532 FLPKKCQJATUQEI-OAQYLSRUSA-N 427.508 3.623 0 50 IHAA Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl 1690101436 IKUYEYLZXGGCRD-ORAYPTAESA-N 437.371 3.584 0 50 IHAA NC(=O)C1CCN(CC(=O)N[C@H](c2cccc(C(F)(F)F)c2)C2CCCCC2)CC1 1875253013 ICMDVMRHYMMWAN-FQEVSTJZSA-N 425.495 3.640 0 50 IHAA Cc1nc([C@H](NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)c2ccccc2OC(F)(F)F)no1 1875258034 VFVOOCCDQOPLIE-AFBMGJRZSA-N 449.385 3.711 0 50 IHAA O=C(N[C@H]1COc2c1ccc(Cl)c2Cl)[C@H]1CCc2nnc(-c3ccc(O)cc3)n2C1 1875391857 MFAUGOBLJDFGLL-LRDDRELGSA-N 445.306 3.770 0 50 IHAA CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(OC)cc2)o1 1076560 BXHRCELQZOYPBR-UHFFFAOYSA-N 427.482 3.577 0 50 IHAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 1127044 NVURRBZEZMTTCS-UHFFFAOYSA-N 441.867 3.782 0 50 IHAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4)cc3n2)s1 2794219 XVPCDVVEBOHBND-UHFFFAOYSA-N 434.447 3.703 0 50 IHAA CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccccc1F 2877086 AVKATGIMDNTNDY-UHFFFAOYSA-N 441.532 3.966 0 50 IHAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NC2CCCC2)c(Cl)c1)c1ccccc1 2885199 RJQJUNZKAUTTFP-HNNXBMFYSA-N 436.961 3.817 0 50 IHAA CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 11789236 UNVDAAOVFRPSOJ-HSZRJFAPSA-N 442.922 3.986 0 50 IHAA COc1ccccc1CC(=O)Nc1cnn(CC(=O)NCC2(c3ccccc3)CCCC2)c1 12199578 AOOCVALEVACWKQ-UHFFFAOYSA-N 446.551 3.701 0 50 IHAA COc1ccccc1NC(=O)CCN1C(=O)S/C(=C/c2ccc(OC)c(OC)c2)C1=O 13590093 BKMZLRJFZUJTIU-CPNJWEJPSA-N 442.493 3.778 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN(C[C@@H]3CCOC(C)(C)C3)CC2)c(Cl)c1 14955292 RBDRSSKWIYFRBC-QGZVFWFLSA-N 438.996 3.765 0 50 IHAA C[C@@H](NC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)C2)[nH]c1=O)c1cccs1 14967971 USSDYXHNJREBRJ-OAHLLOKOSA-N 432.549 3.967 0 50 IHAA COc1ccc2cc(CN[C@@H](C)c3n[nH]c(O)n3)c(-c3ccc(OC)c(OC)c3)nc2c1 19799564 PTZQRJCYUZIONR-ZDUSSCGKSA-N 435.484 3.602 0 50 IHAA COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)c1 20608141 VRMACXGJIJYJLK-BLVKFPJESA-N 433.302 3.837 0 50 IHAA C[C@@H](Oc1cccc(Br)c1)C(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O 170592148 RCPOGZMYCQNPNM-ZMZPIMSZSA-N 449.276 3.649 0 50 IHAA O=C(NC[C@H](c1ccco1)N1CCCC1)c1nc(Br)ccc1Br 170610901 HBENSPJQBSAHIQ-GFCCVEGCSA-N 443.139 3.767 0 50 IHAA Cc1c(NC(=O)c2ccc(Br)cc2Cl)ccc(F)c1N1C(=O)CNC1=O 225767555 SYXKBJWYBIQHRM-UHFFFAOYSA-N 440.656 3.859 0 50 IHAA CCOc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 245297655 WBBRMPQIPUIEHF-PUFAWVJESA-N 448.556 3.809 0 50 IHAA C[C@@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)c1cnc2nc(O)nc(O)c2c1 435972899 DMRAOCBNGBTKSX-VFNWGFHPSA-N 426.476 3.655 0 50 IHAA Cc1sc(CC(=O)N2CCNC(=O)[C@H]2c2ccccc2C(F)(F)F)nc1C(C)C 447545651 SHPKXJGISOEDQB-GOSISDBHSA-N 425.476 3.836 0 50 IHAA Cn1ncc2c(O)nc(CN3CCC[C@@H]3c3ncc(-c4ccccc4C(F)(F)F)[nH]3)nc21 1875261388 WGRBDULABLBRFX-MRXNPFEDSA-N 443.433 3.815 0 50 IHAA COc1ccc(CNC(=O)C2CC(n3cc(-c4ccccc4)nn3)C2)cc1OC(F)F 2325854322 XMJMFLUXJKLYGE-UHFFFAOYSA-N 428.439 3.823 0 50 IHAA Cc1cc(Cl)ccc1C(=O)N=[S@](C)(=O)C1CCN(C(=O)C2(C)CCOCC2)CC1 2332239080 VRHDGARJFMKUQY-GDLZYMKVSA-N 440.993 3.694 0 50 IHAA Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1Cl 686736 SXISVCBLCLGRLB-UHFFFAOYSA-N 427.961 3.576 0 50 IHAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1 12073386 AZMANKSJKFZLFG-MRXNPFEDSA-N 447.956 3.772 0 50 IHAA CO[C@H](C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccsc2)C1)c1ccccc1 12185236 WJXXZNGHLWSFPO-QFIPXVFZSA-N 435.549 3.654 0 50 IHAA COc1cc(CN(C)Cc2ccccn2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12317952 NNCFWPPREZQDGV-HSZRJFAPSA-N 427.589 3.726 0 50 IHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(C)c1)c(=O)n2-c1ccccc1 12462767 LTURTYNFOIGTNT-UHFFFAOYSA-N 441.487 3.568 0 50 IHAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2ccc(C(=O)OC)cc2)CC1 12747998 JYBDBDIAORQVFA-IBGZPJMESA-N 432.517 3.610 0 50 IHAA COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 13425407 UAFKHLZMYXCCQC-UHFFFAOYSA-N 448.560 3.517 0 50 IHAA O[C@@H]1CN(C/C(Cl)=C/c2ccccc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 20541870 YDFMVXPDEBPNAS-MOKSLOSZSA-N 429.967 3.663 0 50 IHAA O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCN(c2ccncc2)CC1 20774603 PBNSSODKOKSNDL-UHFFFAOYSA-N 432.402 3.630 0 50 IHAA CCCOc1ccc(-c2nc3s/c(=C/c4cccc(Br)c4)c(=O)n3n2)cc1 26503105 IZYAMHAXMUXQSE-SFQUDFHCSA-N 442.338 3.917 0 50 IHAA COc1ccc(NC(=O)N2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c(C)c1 55107929 WKYYZXWSHNGVED-FQEVSTJZSA-N 438.572 3.831 0 50 IHAA O=C(CCCc1ncc(-c2ccccc2)o1)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1 476319164 HAAIVQLSYIYLSX-NRFANRHFSA-N 433.508 3.900 0 50 IHAA O=C1[C@H](NC(=O)N2CC[C@@H]2c2ccccc2F)CCN1c1cccc(OC(F)(F)F)c1 1875301388 HQXMXTDSQYQMBX-QZTJIDSGSA-N 437.393 3.986 0 50 IHAA CN(C)Cc1ccc(C(N)=O)cc1NCc1c[nH]nc1-c1ccc(Br)cc1 2325854104 OEQKQXGRGPPVLR-UHFFFAOYSA-N 428.334 3.612 0 50 IHAA CCOc1ccccc1CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 795516 MVMKRCSTSTXQEQ-UHFFFAOYSA-N 425.548 3.785 0 50 IHAA C[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1 1076728 LIZKXMHIBZECLW-CQSZACIVSA-N 428.945 3.841 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)o2)sc2c1CCCC2 1825038 JNMRMWVDZKQKRT-UHFFFAOYSA-N 444.538 3.979 0 50 IHAA Cc1ccccc1O[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1ccc2c(c1)OCO2 2846784 QCVIRJQIFSJLLW-DNQXCXABSA-N 431.444 3.984 0 50 IHAA COCCNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(Cl)cc1 11784645 WNFHJMPSHBMXOR-XLIONFOSSA-N 444.988 3.714 0 50 IHAA COCCn1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)NC2CCCCCCC2)c1 11871705 DSMGBUMQOOOSTE-UHFFFAOYSA-N 445.604 3.648 0 50 IHAA Cc1ccccc1[C@@H]1CCN(CCNC(=O)CC[C@@]2(Cc3cccs3)CCC(=O)N2)C1 11871846 PWFMCVIMZMUDFZ-NLFFAJNJSA-N 439.625 3.634 0 50 IHAA Cc1ccsc1C(=O)NC[C@@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 11971293 WBDHTMDBNVCFQR-SFHVURJKSA-N 427.547 3.861 0 50 IHAA Cc1ccsc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cn3ccccc3n1)C2 12131767 WHDGSAIPSSEIMT-UHFFFAOYSA-N 445.548 3.536 0 50 IHAA COc1ccccc1CN1C[C@@H]2C[C@@H](C3=Cc4cccc(OC)c4OC3)N3CCC[C@@]23C1=O 12454796 PRTPZLDUTFMCEK-BERHBOFZSA-N 446.547 3.745 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1c1cccs1 13591020 TVELGFXONBTXQH-SPJTZBOBSA-N 436.558 3.525 0 50 IHAA COc1cc(OC)cc(C(=O)N2CCC(Cc3nc(-c4cccc(OC)c4)no3)CC2)c1 169754826 NILKMUHBPLNLMF-UHFFFAOYSA-N 437.496 3.857 0 50 IHAA O=C(CCc1ccccc1)N1CCC2(CC1)NC(c1cccc(Br)c1)=NO2 169754872 BRFHDYNTHUWDCG-UHFFFAOYSA-N 428.330 3.682 0 50 IHAA COc1ccccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)[C@@H](c2cccc(F)c2)C1 170625892 XDKUHSFUKFRIRN-OAQYLSRUSA-N 425.485 3.837 0 50 IHAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2cnc3ccccn3c2=O)cc1 299789728 AHKJEMVNOCMGGO-UHFFFAOYSA-N 442.519 3.967 0 50 IHAA CCOc1ccc2nc(NC(=O)[C@@H](Sc3nc(N)n[nH]3)c3ccccc3)sc2c1 823387988 JHBYZGQIRYUYEO-HNNXBMFYSA-N 426.527 3.867 0 50 IHAA C=CC(=O)N1CCC[C@@H](C(=O)N[C@@H]2c3ccccc3N(C(=O)OC(C)(C)C)C2(C)C)C1 1875371708 JURGQNNFTXXNAF-OXQOHEQNSA-N 427.545 3.802 0 50 IHAA Cc1ccc(C(=O)NC[C@@H]2CCC3(CC(C(=O)O)C3)O2)cc1NC(=O)Nc1ccccc1 2325878007 BPLKPPYFYWPNBA-MZXKRHHESA-N 437.496 3.781 0 50 IHAA CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1C 1111702 ATCSKLXCEISVIU-UHFFFAOYSA-N 441.532 3.715 0 50 IHAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Br)S(C)(=O)=O 1198020 RTYLLNWZHOYDMD-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA CC(C)(C)[C@@H](Cn1cccn1)NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1 2786889 RPIBTQGNFBCWEL-GFCCVEGCSA-N 444.324 3.888 0 50 IHAA Cc1c(C(=O)NCC2(c3ccccc3)CCCC2)sc2ncnc(N3CCN(C)CC3)c12 14990547 MFKXOUAZQGKDKH-UHFFFAOYSA-N 449.624 3.993 0 50 IHAA Cc1n[nH]c(C)c1CCN(C)Cc1cccc(OC[C@H](O)CN(C)C2CCCCC2)c1 15074067 SOPVUWGMDQFLRK-HSZRJFAPSA-N 428.621 3.705 0 50 IHAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(Cc3ccccc3)CC2)cc1 16447480 PEYJVTXQIWXQAO-UHFFFAOYSA-N 449.576 3.754 0 50 IHAA COC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc2c1CC[C@@H](C)C2 19643940 XMODEEIXRMXHCM-CQSZACIVSA-N 445.610 3.884 0 50 IHAA O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 22310373 ZZTHKNHHIVWJKT-VIZOYTHASA-N 439.226 3.689 0 50 IHAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2C)CN1Cc1ccccc1Cl 23153677 XBBJIKJUCAUSFB-UNMCSNQZSA-N 429.992 3.834 0 50 IHAA CCCc1noc(-c2cn(C3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1 169777414 RAWKZJBSQZWWHM-UHFFFAOYSA-N 434.422 3.777 0 50 IHAA O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239025487 BRUQSFDXZJCSQY-HXWZHSPTSA-N 446.934 3.943 0 50 IHAA Cn1cnnc1-c1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccccc2)c1 248024045 JBHFUCRGKZOQFJ-BWAGFHJFSA-N 429.524 3.894 0 50 IHAA COC(=O)c1cnc(O)c([C@@H](CC(N)=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O 253623749 JMTFYPAHXKIFAX-ZDUSSCGKSA-N 444.528 3.587 0 50 IHAA COC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@@]13O[C@@]12[C@H]1C=C[C@H]3C1 257356522 ISHMZMOCWJFPSR-WBPIKPOJSA-N 432.665 3.773 0 50 IHAA NC(=O)[C@@H]1CCCN(c2ccccc2CNC(=O)N2CCC[C@@H]2/C=C/c2ccccc2)C1 1875258535 IFQRZWLXYAROSA-VGKGJIMCSA-N 432.568 3.776 0 50 IHAA CCOc1ccccc1N1C(=O)C(=O)N(Cc2cc(-c3cccc(Cl)c3)on2)C1=O 1875328373 OLMYDIIAQXEVFX-UHFFFAOYSA-N 425.828 3.889 0 50 IHAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 871632 BVRCXEWRUPMKBY-UHFFFAOYSA-N 432.904 3.991 0 50 IHAA O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 1117802 GZFOGVDHUNUTKM-SFHVURJKSA-N 431.467 3.747 0 50 IHAA Cc1nn(C)c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c1Br 2788514 YMVDXWBFGJDMED-UHFFFAOYSA-N 446.202 3.545 0 50 IHAA Cc1nn(C)c(C)c1[C@H](C)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11666605 LCCCQUBMKYMCSE-SFHVURJKSA-N 447.583 3.966 0 50 IHAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)CCc2cccs2)CC1 11782654 JWAZNMHCFOKMLQ-QFIPXVFZSA-N 446.588 3.775 0 50 IHAA O=C(Cc1csc(-c2ccccc2)n1)NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1 11838488 PREFNUDBVMVOAZ-IBGZPJMESA-N 428.517 3.930 0 50 IHAA COC(=O)c1ccccc1C(=O)N1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 12193271 KKMMHPGCZLCSIN-INIZCTEOSA-N 444.478 3.700 0 50 IHAA COc1cc(CN2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)cc(OC)c1O 20877969 HIOZOSYIYYXXSJ-OAQYLSRUSA-N 445.991 3.849 0 50 IHAA COc1ccc(-c2cc(N3CC[C@@H](NC(=O)c4ccccc4Br)C3)[nH]n2)cc1 169753973 GZUAVMHNONKZJN-OAHLLOKOSA-N 441.329 3.857 0 50 IHAA CC(C)(C)OC(=O)[C@@H]1C[C@H](O)[C@@H](CNC(=O)c2cc3cc(Br)ccc3o2)C1 225742796 AVPNJILJPFIILA-GUTXKFCHSA-N 438.318 3.654 0 50 IHAA C[C@H]1c2ccccc2CCN1c1nnc(-c2nnc(O)c3ccccc23)n1C[C@@H]1CCCO1 461181722 TZVTYYHGXVVZQM-WMZOPIPTSA-N 442.523 3.897 0 50 IHAA Cc1nc(C(=O)N2CCSC[C@H]2C(=O)OC(C)(C)C)nn1-c1ccccc1C(C)C 474658640 OFIYLRUDFJGTBL-SFHVURJKSA-N 430.574 3.598 0 50 IHAA COc1ccc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2cc3c(cc2O)OCO3)cc1 824654866 QRRWLKWBZVTOCS-HXUWFJFHSA-N 435.476 3.716 0 50 IHAA biogenic O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@@H]1CCc2cccc(O)c21 1875288243 TYIBWLPVDUQWLM-SJLPKXTDSA-N 440.507 3.530 0 50 IHAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCC[C@H](c3cc(O)cc(F)c3)C2)[C@H](C(F)F)C1 1875315817 IZTDEUBLCGQRJH-MORSLUCNSA-N 442.478 3.986 0 50 IHAA Cc1cc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)on1 1875317056 MMVZWAITIAJEAD-LLVKDONJSA-N 425.919 3.990 0 50 IHAA CC1(C)CCN(C(=O)c2cc3ccccc3[nH]2)C[C@@H]1CNC(=O)[C@@H]1CCCc2n[nH]cc21 1875360131 ZLRFSKWGHFEERC-ZWKOTPCHSA-N 433.556 3.616 0 50 IHAA Cc1c(CNC(=O)c2cnnn2-c2ccccc2Br)noc1-c1ccccc1 2325818984 KXAIYYZTKWAWBO-UHFFFAOYSA-N 438.285 3.923 0 50 IHAA Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc5c(c4)OCCO5)c2=O)C(=O)CCC3)cc1 1110969 VSUHYIUMCMEDKK-UHFFFAOYSA-N 430.460 3.688 0 50 IHAA O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl 8741960 SILXTCBIXUXNEX-HZPDHXFCSA-N 441.734 3.715 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)Cc2csc(C)n2)n1CCCc1ccccc1 11819454 MKSXWKSIFIUWOQ-UHFFFAOYSA-N 432.615 3.706 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(OC)cc3)CC2)c(Cl)c1 11878364 SPCSAYAKPQITAY-UHFFFAOYSA-N 432.948 3.768 0 50 IHAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)Cc1ccc(F)cc1 11882375 FAWBHMSAPCBSLZ-NRFANRHFSA-N 437.471 3.766 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)NCc1ccc(F)c(F)c1 12714666 SSSJDJQRXWNFEJ-OAHLLOKOSA-N 430.451 3.642 0 50 IHAA O=C(Oc1cccc2cccnc12)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101716374 SZQNGLVSIAVHAP-PTLNGURQSA-N 440.499 3.783 0 50 IHAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCn1c(CO)nc2ccccc21 252536658 JCRSCSUPIFCKHB-UHFFFAOYSA-N 431.521 3.914 0 50 IHAA C[C@]1(C(=O)c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 253590078 CBDNGZBGXXDVRS-QSGNWFJVSA-N 435.483 3.838 0 50 IHAA CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(Nc2ncccn2)cc1 444420121 CRLFRWDAEBJOMC-HXUWFJFHSA-N 436.491 3.966 0 50 IHAA O=C(Nc1cccc(C(=O)N2CCC[C@@H]2Cc2cccnc2)c1)[C@@H]1Cc2ccccc2O1 1875352855 RRRLUHADCGVJQW-VWNXMTODSA-N 427.504 3.871 0 50 IHAA CC[C@H](C)[C@H](NC(=O)CCc1nc(O)c2c3c(sc2n1)C[C@H](C)CC3)C(=O)OC(C)C 2325850730 GFSWEFRQAOYEOD-CKNLXJGOSA-N 447.601 3.937 0 50 IHAA C[S@](=O)(=NC(=O)C1CCCCCCC1)C1CCN(c2cc(-n3ccnc3)ncn2)CC1 2332239193 ZRMSOGLNWXRPLO-WJOKGBTCSA-N 444.605 3.616 0 50 IHAA COC(=O)c1c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)sc2c1CCCC2 729798 XKRUGOZTCXPZTP-UHFFFAOYSA-N 427.478 3.846 0 50 IHAA biogenic O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)N1CCCCCC1 978531 GJBOZKWANGNKHF-UHFFFAOYSA-N 433.508 3.718 0 50 IHAA Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(N2CCCc3ccccc32)n1 1419223 BYJRSJDCTISVJV-UHFFFAOYSA-N 435.963 3.514 0 50 IHAA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 2840584 LECXTQBQPAOSHR-UHFFFAOYSA-N 445.548 3.938 0 50 IHAA COc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nc(O)cc1=O 9319461 ANJJECJZRNOAGB-UHFFFAOYSA-N 433.489 3.831 0 50 IHAA CCn1c(CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)nc2ccccc21 12446128 VMHXJSFBCPOBCK-FQEVSTJZSA-N 425.621 3.601 0 50 IHAA CN1CCC[C@H](C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)C1 12458414 REMQVZFBKCFXLT-VWLOTQADSA-N 439.644 3.828 0 50 IHAA CCCn1cc(CN2CCC(Oc3cc(OC)ccc3C(=O)NC3CC3)CC2)c(C)n1 12585639 LWQZFQPAHDAHPS-UHFFFAOYSA-N 426.561 3.546 0 50 IHAA Cc1nc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)cs1 12593912 RLCXMBLCAJYKFP-HSZRJFAPSA-N 439.625 3.952 0 50 IHAA Cn1c(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)nnc1SC[C@H]1CCCO1 14887211 STOQQWPLKQIZDD-HXUWFJFHSA-N 440.544 3.865 0 50 IHAA CN(C(=O)c1c(F)cccc1I)c1cccc(Br)n1 170598546 GJMIKWUQSLZLIQ-UHFFFAOYSA-N 435.034 3.864 0 50 IHAA Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CCCN(CC(C)(C)O)CC4)cc3)o2)c1 170602442 JXLLDBGMAGQURV-UHFFFAOYSA-N 434.540 3.631 0 50 IHAA Cc1ccc(C)c(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccccc2)c1 239025624 BXAVQEOUINVEDR-BSZKWMGISA-N 426.516 3.961 0 50 IHAA C[C@H]1CN(Cc2cccc(CNc3ncnc4c3cnn4-c3ccccc3F)c2)CCO1 1875307641 HHGGBBPTDBCCPG-KRWDZBQOSA-N 432.503 3.787 0 50 IHAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)N[C@@H](c1ccccc1OC(F)F)C(F)(F)F 1875330590 UQXNICSFRMVOPR-WZRBSPASSA-N 439.381 3.856 0 50 IHAA Cc1ccc(Cc2nnc(NC(=O)c3cnc4c(cnn4Cc4cccnc4)c3)s2)cc1 2325723352 KIZUHMBCQTVESV-UHFFFAOYSA-N 441.520 3.878 0 50 IHAA O=C(N[C@@H](CO)c1ccccc1)c1ccc(Cn2cc(-c3ccc4cnccc4c3)nn2)o1 2325862438 UEMHBKLEOXUVBW-QHCPKHFHSA-N 439.475 3.598 0 50 IHAA Cc1c(O)c(=O)ccn1CC(=O)N[C@@H](CCc1ccc(F)c(F)c1)c1ccc(F)c(F)c1 2325876396 UHNVBCHMFVOYCZ-FQEVSTJZSA-N 448.416 3.909 0 50 IHAA CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccccc3F)C2)c1 1053118 ZWEANYOKIXPBMS-LJQANCHMSA-N 427.457 3.782 0 50 IHAA O=C(NCc1ccccc1Cl)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 2634640 KGIHATQQNDUKSJ-LJQANCHMSA-N 446.981 3.834 0 50 IHAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 9720804 ZYNRLZXEXVKEHC-FHXOWUIVSA-N 441.461 3.562 0 50 IHAA COc1ccc(NC(=O)CC[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(C)c1 11817624 OOZCNYRLQIFUKE-KRWDZBQOSA-N 434.533 3.962 0 50 IHAA CCCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 11910499 BKDQEMRSRXKORD-PXDATVDWSA-N 444.547 3.573 0 50 IHAA CC1=C(CCN2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)C(C)(C)CCC1 12165643 ZHRZWKHLMZVDQX-IBGZPJMESA-N 443.636 3.657 0 50 IHAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCN3CCCCO3)C2)cc1Cl 12386902 HLXTXKOAULXWCM-QGZVFWFLSA-N 437.968 3.723 0 50 IHAA O=C(NCCc1nnc2n1CCN(Cc1cc3ccccc3s1)CC2)c1ccc(F)cc1 19300015 NDHWWRWDXJVYLZ-UHFFFAOYSA-N 449.555 3.663 0 50 IHAA Cc1ccccc1NC(=O)Cn1nc(-c2cn(C)nc2C)c(Cl)c1-c1cn(C)nc1C 20636890 GRALSHDXPDDOTJ-UHFFFAOYSA-N 437.935 3.901 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2cc(Cl)c(O)c(OC)c2)C[C@H]1CCO 104379149 AVXACDCWJKFLLD-LJQANCHMSA-N 434.964 3.522 0 50 IHAA CCCC[Sn](CCCC)(CCCC)c1cnc(S(C)(=O)=O)nc1 169745225 RRHTVQOGUAOHDR-UHFFFAOYSA-N 447.233 3.936 0 50 IHAA CN1O[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]1c1coc2ccccc2c1=O 252427622 ADZJARQMKWNYLU-LMMKCTJWSA-N 445.258 3.576 0 50 IHAA CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)CC[C@]23CCC(=O)O)cc1 408525806 MJMLUTGFLMUCGI-VWLOTQADSA-N 444.491 3.754 0 50 IHAA O=C(Nc1cccc2c1OCCO2)c1ccc2c(=O)n(-c3ccccc3F)c(S)nc2c1 918380176 WZBXNZFLEFPDEY-UHFFFAOYSA-N 449.463 3.837 0 50 IHAA O=C(c1cn2cccnc2n1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857726597 YTXKOPBFABPLQI-QFIPXVFZSA-N 447.583 3.831 0 50 IHAA Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)NC(=O)[C@H](C)c3ccccc3)c2)cc1 1875326809 NIGHBQAZLWWRQP-GOSISDBHSA-N 436.533 3.534 0 50 IHAA c1ccc(-c2csc3nc(CN4CCOCC4)nc(NC[C@]4(C5CC5)CCNC4)c23)cc1 1875339814 ZKSYFLHJTYMRRM-VWLOTQADSA-N 449.624 3.992 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)[C@@H](c3ccc(F)cc3)N(C)C)CC1)OCC2 2356154702 GVCSMPCBSCWTIG-HSZRJFAPSA-N 442.531 3.536 0 50 IHAA COc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1 946306 JOILQASENIUVHD-UHFFFAOYSA-N 437.677 3.902 0 50 IHAA CCCCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc2c(cc1Br)OCO2 2924244 TWQUKWFNIHLVQW-QGZVFWFLSA-N 439.306 3.881 0 50 IHAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1OC 6715936 UNQZISCZGRIFRI-UHFFFAOYSA-N 425.529 3.651 0 50 IHAA O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccco1 11785030 XOVYVBOKAYSAEN-NQIIRXRSSA-N 433.537 3.603 0 50 IHAA COc1ccc(CN2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)c(OC)c1OC 11880342 YUFRGBAYYAZQPT-HSZRJFAPSA-N 436.508 3.584 0 50 IHAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)c2ccccc2-n2cccn2)O3)n1 12129301 KTXIOWFJIBDJGR-FQEVSTJZSA-N 425.492 3.680 0 50 IHAA COc1cccc([C@H](C)N(C)C(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)c1 12191890 IZSQRMQQOJGBIM-INIZCTEOSA-N 439.512 3.838 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 12468088 CDYNYQKRVDTUKK-ZWKOTPCHSA-N 432.450 3.824 0 50 IHAA COCc1c(C(=O)N[C@@H]2CCOC(C)(C)C2)c(=O)cc(C)n1CCCc1ccccc1 14954298 OLALJGLFJJLBGG-HXUWFJFHSA-N 426.557 3.623 0 50 IHAA Cc1cccc(Cc2nnc(CCC(=O)N3CCC([C@H](O)c4cccs4)CC3)o2)c1 14963593 XKRFHZHVWZQAOV-QHCPKHFHSA-N 425.554 3.935 0 50 IHAA Cc1ccc2c(c1)CCCN2C(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 19630278 BDFHISQXJQKUFO-UHFFFAOYSA-N 439.566 3.735 0 50 IHAA Cc1ccccc1-c1ccc(CN2CCc3nnc(CCNC(=O)C4CCC4)n3CC2)cc1 19741424 GYWYJPNYAROSCY-UHFFFAOYSA-N 443.595 3.771 0 50 IHAA Nc1nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(Nc2ccccc2)n1 54147204 GXMDFQYQJZBCLD-UHFFFAOYSA-N 429.450 3.538 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)Cc2cccc3ncccc23)n1Cc1ccccc1 55099481 JEYFNMDCYNOOHV-UHFFFAOYSA-N 434.565 3.905 0 50 IHAA COc1cc(CNCc2nc(C)cs2)ccc1OC[C@H](O)CN(C)C1CCCCC1 55225860 LMDGHDGGXNPHOK-HXUWFJFHSA-N 433.618 3.754 0 50 IHAA CC(C)c1ccccc1NC(=O)CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757868 NIZYVYBMTXXANV-NRFANRHFSA-N 439.899 3.979 0 50 IHAA C[C@H]1[C@H](C)CCC[C@H]1N(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc2c(c1)OCO2 242339133 ZFEVUIHAYNXJLX-LLGFUMIMSA-N 437.540 3.780 0 50 IHAA CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@H]3CC4(CC(=O)[C@@]3(C)[C@H]21)OCCO4 253501644 RUQBPCMPFRJFIH-BEUWLZBNSA-N 432.557 3.698 0 50 IHAA C[C@H](C(=O)NC[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42)c1cccc(C(=O)c2ccccc2)c1 427993956 FXRXCTKIVQQXOQ-FNAXAEDSSA-N 427.544 3.646 0 50 IHAA C[C@H](OC[C@H](O)CN1CCC(Oc2cncc(Cl)n2)CC1)c1ccc(Cl)cc1 778186666 UQENZRCXICGWMH-WMLDXEAASA-N 426.344 3.765 0 50 IHAA COc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccc(Cl)cc2)C(=O)CCO3)cc1 1704324596 AUQAJLVRFLVXMT-UHFFFAOYSA-N 442.943 3.773 0 50 IHAA CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)[C@@H](c1ccc(Cl)cc1)c1nccn1C 1875256352 NBIBYQJLGCYZKE-NRFANRHFSA-N 447.926 3.591 0 50 IHAA COC(=O)[C@@H](OC(=O)c1cnn(-c2ccc(F)cc2)n1)c1ccc(F)c(C(F)(F)F)c1 1875328241 HMJPDWXFMNUMSC-INIZCTEOSA-N 441.312 3.635 0 50 IHAA O=C(c1cccs1)N1CCC[S@@](=O)(=NC(=O)C2(c3cccc(Cl)c3)CC2)CC1 2332238981 SLBNVUVQROFHHB-NDEPHWFRSA-N 436.986 3.974 0 50 IHAA COc1ccccc1N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 659759 GIQCFFYXPXHERQ-UHFFFAOYSA-N 438.549 3.690 0 50 IHAA COC(=O)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3)cc2)cc1 2516993 XLVVPIVANBPSAY-UHFFFAOYSA-N 434.400 3.698 0 50 IHAA in-vitro COCCNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1 2866638 CYAQAHNFNJECPM-UHFFFAOYSA-N 437.315 3.995 0 50 IHAA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 4543076 MZGVLPUBHKJFOJ-KEZOAJOQSA-N 435.483 3.757 0 50 IHAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC[C@H]1COc2ccccc2O1 11782980 UXTWHOISLFYLGE-WXVAWEFUSA-N 444.531 3.768 0 50 IHAA CC[C@]1(C2CCN(Cc3ccc(C)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12135826 CYGLICORLOKYFZ-AREMUKBSSA-N 449.551 3.837 0 50 IHAA O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1 12280014 GXMFZBAPKAJQPT-UHFFFAOYSA-N 447.514 3.798 0 50 IHAA OCC[C@@H]1CN(Cc2ccc(Oc3ncccn3)cc2)CCN1CCCc1ccccc1 23359002 MHSVUFCHHQPMTI-XMMPIXPASA-N 432.568 3.770 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2cc(Cl)c(O)c(OC)c2)C[C@@H]1CCO 96791617 AVXACDCWJKFLLD-IBGZPJMESA-N 434.964 3.522 0 50 IHAA CCCCc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(C)cc3)C3=C2COC3=O)cc1 169757985 RQBCOQBHAINJGJ-HSZRJFAPSA-N 433.508 3.854 0 50 IHAA CC(C)c1cccc(NC(=O)CN2C(=O)N[C@@H](c3ccccc3Cl)C3=C2COC3=O)c1 169758064 LJLJNLNKBRLEDM-NRFANRHFSA-N 439.899 3.979 0 50 IHAA COc1ccc2cc(C(=O)N[C@H](c3ccccc3)c3nccn3C)sc(=O)c2c1OC 824519538 YBQJXHRMBBORCJ-LJQANCHMSA-N 435.505 3.532 0 50 IHAA CCc1cc(O)nc(-c2ccc(N3CC[C@@H](N(C)Cc4ccc(F)c(F)c4)C3)nc2)n1 2325871701 VSWITKKPORMWEM-GOSISDBHSA-N 425.483 3.796 0 50 IHAA COC(=O)c1cccc(CCNC(=O)CN(C)[C@H](c2ccccc2)c2ccc(F)cc2)c1 2332239354 KJCXDDCMHBTNEP-RUZDIDTESA-N 434.511 3.992 0 50 IHAA O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1Cl)c1ccccc1Cl 1165339 NJVSQGOPHZKXIB-UHFFFAOYSA-N 445.306 3.904 0 50 IHAA CCOC(=O)C1=NN[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 1168348 MJFSNBVEFYRPBX-CVEARBPZSA-N 435.705 3.960 0 50 IHAA CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)cc1OC 8780658 URLQSRYSLOCEMT-JOCHJYFZSA-N 440.496 3.734 0 50 IHAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC(C)C)cc1 9225960 MYUCWIFWHXECKU-UHFFFAOYSA-N 425.514 3.514 0 50 IHAA Cc1oc(-c2ccccc2NS(C)(=O)=O)nc1CN(C)Cc1nc2ccccc2[nH]1 11788891 WBZBFKAVQZUVMY-UHFFFAOYSA-N 425.514 3.530 0 50 IHAA O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2cc(=O)c3ccccc3o2)C1 11813114 XFDGEIXDBRRSRJ-XLIONFOSSA-N 434.467 3.699 0 50 IHAA Cc1nc(N2CCC[C@@H]2C(=O)NCc2cccc(-n3cccn3)c2)nc2ccc(F)cc12 12149558 XAHYEHYJZIOZHQ-JOCHJYFZSA-N 430.487 3.548 0 50 IHAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)C(=O)c3ccco3)CC2)c(Cl)c1 12192656 BNOAPAYDDDOTRO-UHFFFAOYSA-N 444.915 3.858 0 50 IHAA CN(Cc1cnc(N2CCOCC2)s1)CC1CCN(CCc2ccc(F)cc2)CC1 12439870 UWJVWBZYGKLYNO-UHFFFAOYSA-N 432.609 3.505 0 50 IHAA CC[C@H](C)C(=O)C(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12459318 BMKPAHDBCBRAQW-HNNXBMFYSA-N 434.964 3.997 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3c(C)nn(C)c3Cl)C2)c(OC)c1 12709602 BOCDJFUHENGPHO-KRWDZBQOSA-N 448.995 3.708 0 50 IHAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc(C(=O)OC)cc2)CC1 14954995 QICMPVLVTRSTFI-UHFFFAOYSA-N 425.525 3.870 0 50 IHAA Cc1cc(C(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)c(=O)[nH]c1C 19956464 MJZBPVIPUJSQLP-UHFFFAOYSA-N 441.535 3.910 0 50 IHAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2c(C)nc3sccn23)CC1 55225726 AINHPESXVFTGRK-UHFFFAOYSA-N 440.569 3.648 0 50 IHAA COc1ccc2c(C)nc(N3CCC(C(=O)NC[C@H]4C[C@H]5C=C[C@H]4C54CC4)CC3)nc2c1 104391992 PURWBCKIYZZUCD-WOIUINJBSA-N 432.568 3.882 0 50 IHAA COc1ccc(S(=O)(=O)N[C@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)cc1 170616352 JQICSIJGFOGOFL-GFCCVEGCSA-N 436.331 3.887 0 50 IHAA COC(=O)c1cc(S(=O)(=O)Nc2cccc(C3SCCCS3)c2)ccc1O 170642185 PTIDZJOFXLSTSD-UHFFFAOYSA-N 425.553 3.848 0 50 IHAA COc1ccc(CN(CC2CCC2)c2ncnc3ccc(S(C)(=O)=O)cc23)c(OC)c1 225751459 HVQMBUVGDXCIIR-UHFFFAOYSA-N 441.553 3.857 0 50 IHAA COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2C)cc1 238937218 UITDEGKNHFENLB-ZLNRFVROSA-N 442.471 3.833 0 50 IHAA COc1cc(Cl)c(S(=O)(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc1OC 481871343 HOVPWINELNJEBL-CRAIPNDOSA-N 436.961 3.662 0 50 IHAA CC(C)[C@H](NC(=S)Nc1ccc(SC(F)F)cc1)c1nc(-c2nc[nH]n2)no1 752778461 CBKBOWAUSJEPBL-NSHDSACASA-N 425.490 3.853 0 50 IHAA COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(Oc2ccc(C(C)C)cc2)CC1 917912358 RKSMXIRRGQCPMX-UHFFFAOYSA-N 433.526 3.749 0 50 IHAA COc1cc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)ccc1O 1848442748 HXXNLQVVQCVBQK-UHFFFAOYSA-N 436.420 3.806 0 50 IHAA C[C@@H]1CCCCN1C(=O)c1cc(I)ccc1NC(=O)c1cccnc1 1132634 XZIHKJZKWYMORM-CYBMUJFWSA-N 449.292 3.953 0 50 IHAA COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O 2057833 ZXCTXNAJJZYGNM-IBGZPJMESA-N 446.887 3.647 0 50 IHAA biogenic,in-vitro O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)Cc1ccccc1Cl)CC2 11782452 HHLZEGGHKXMAQX-HXUWFJFHSA-N 425.960 3.655 0 50 IHAA O=C(Nc1cccc(N2CCNC2=O)c1)[C@@H]1CC12CCN(CCCc1ccccc1)CC2 11782737 MKGLWPOBQLQVPJ-QHCPKHFHSA-N 432.568 3.890 0 50 IHAA COCc1ccc(C(=O)N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)s1 11821567 ZRPDEMHCKZEIMA-GOSISDBHSA-N 429.586 3.623 0 50 IHAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2cccs2)CC1 14966091 GKOAGZHZZWATDV-CZQLGGELSA-N 444.572 3.855 0 50 IHAA O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1 19892808 YENVOWCFRKCRQR-UHFFFAOYSA-N 429.767 3.609 0 50 IHAA COc1ccc(-c2nn(-c3ccccc3F)cc2CNCCSc2nncn2C)cc1 20601032 SERCZAFQKHBGIN-UHFFFAOYSA-N 438.532 3.697 0 50 IHAA CCOc1cc(CN2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)ccc1O 20920629 IYVTVTJTKMHSCY-OAQYLSRUSA-N 425.573 3.586 0 50 IHAA O=C(Nc1nc2ccc(Br)cc2s1)c1c(O)c2cccc3c2n(c1=O)CC3 100621341 HWECEYRGINHRDL-UHFFFAOYSA-N 442.294 3.888 0 50 IHAA CC(C)c1noc(-c2cn(C3CCN(C(=O)[C@@H](C)Oc4ccc(Cl)cc4)CC3)nn2)n1 169777505 YQTCSUQQOFKPFW-CQSZACIVSA-N 444.923 3.736 0 50 IHAA COc1ccc(-c2csc(NC(=O)[C@@H](Sc3nnnn3C)c3ccccc3)n2)cc1 252489118 JFYKEVQZOUBADK-KRWDZBQOSA-N 438.538 3.814 0 50 IHAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2ccc(N3CCOCC3)c(F)c2)CC1 253420297 VZDRZFSNKGDGFU-IYARVYRRSA-N 449.567 3.723 0 50 IHAA COc1ccc(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2ccc(N4CCCC4)cc2)C3)nn1 299771595 RJYLBSDDWRSPRX-OAQYLSRUSA-N 444.535 3.794 0 50 IHAA CN(Cc1nc(-c2ccccc2)n[nH]1)C(=O)Cc1csc(Nc2ccc(Cl)cn2)n1 1875351998 PKHHHSVIULHKTK-UHFFFAOYSA-N 439.932 3.921 0 50 IHAA O=C(N[C@@H]1COc2c1ccc(Cl)c2Cl)[C@@H]1CCc2nnc(-c3ccc(O)cc3)n2C1 1875391858 MFAUGOBLJDFGLL-MLGOLLRUSA-N 445.306 3.770 0 50 IHAA CCOC(=O)c1cc(C(=O)Nc2sc3c(c2C(=O)O[C@H](C)CC)CCCC3)n(C)n1 650531 DZXQBVOOTRLASZ-GFCCVEGCSA-N 433.530 3.745 0 50 IHAA CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 842377 BHSHUYQAVUIMHS-UHFFFAOYSA-N 432.527 3.552 0 50 IHAA CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(F)cc2)C1=S 1438457 DSNBEBUULVOUNJ-GOSISDBHSA-N 433.936 3.868 0 50 IHAA CCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 2815606 QSLHDBNVVIRDFX-BOPFTXTBSA-N 445.313 3.865 0 50 IHAA Cc1ccc(NC(=O)c2sc3ncn(CC(=O)NC4CCCC4)c(=O)c3c2C)c(C)c1 9004933 HMIQJOVLSSFZHW-UHFFFAOYSA-N 438.553 3.694 0 50 IHAA CC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccc(C)cc3)nc2C)c1 9578795 BFNBJUBXXJKBFN-UHFFFAOYSA-N 436.537 3.683 0 50 IHAA in-vitro COc1ccc(-c2cc(C)cc3c2O[C@H](CNC(=O)/C=C/c2cccc(F)c2F)C3)nn1 11970551 PQUVRSJJHWSGNM-JKNJVXJCSA-N 437.446 3.872 0 50 IHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)C(=O)c1ccccc1)C2 12243420 IAVQCPQGNYQGGO-MDZDMXLPSA-N 445.544 3.549 0 50 IHAA CCOC(=O)c1sc(NC(=O)CSc2nc(C)c(Cc3ccc(O)cc3)[nH]2)nc1C 12413775 PZJWKWYVPLMZKI-UHFFFAOYSA-N 446.554 3.687 0 50 IHAA COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1cccc(-c3ccccc3C)c1)CC2 20598961 OWHDTLWBFYGUGC-FQEVSTJZSA-N 447.583 3.526 0 50 IHAA COCc1nn2c(ncc3c(=O)n(Cc4ccc(OC)cc4)ccc32)c1-c1ccccc1 40396394 OPVNAJDKIAVDKC-UHFFFAOYSA-N 426.476 3.915 0 50 IHAA CC(=O)c1cccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccccc2)c1 239347354 MTRDJRREEWGBFT-MRIDXKINSA-N 440.499 3.547 0 50 IHAA C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 245380719 IOMNXXYDYIJDSE-ONEJUCAZSA-N 438.833 3.739 0 50 IHAA O=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 478558582 KXCAUXARTJAGOJ-UHFFFAOYSA-N 444.543 3.903 0 50 IHAA O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)[C@@H](O)c2ccc(Cl)cc2F)CC1 813420791 NMTXGVFRGYVUAL-SFHVURJKSA-N 425.287 3.541 0 50 IHAA CN1CC[C@H](C(=O)Nc2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)[C@H](c2cnn(C)c2)C1 849523726 XKMDVYBUGGIFNE-PMACEKPBSA-N 432.503 3.777 0 50 IHAA O=C(CCCCCNC(=O)N1CC(=O)Nc2ccccc21)Nc1nc2ccccc2s1 888088747 PJRDXIDLULWALG-UHFFFAOYSA-N 437.525 3.964 0 50 IHAA O=S(=O)(N[C@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2cc[nH]c3nccc2-3)cc1 2325851054 NVADFOLQKVWUEP-SFHVURJKSA-N 446.532 3.545 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1 789483 DNYAVCUHLYZTGH-UHFFFAOYSA-N 437.359 3.797 0 50 IHAA O=C(Nn1c(S)nc2ccccc2c1=O)c1ccc(COc2ccc(F)cc2F)o1 2789958 VZSLGLPWQHDYNU-UHFFFAOYSA-N 429.404 3.519 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)cc1 2879270 LQOJLIFRNVRKBD-UHFFFAOYSA-N 426.498 3.578 0 50 IHAA CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 5060871 HSNJRFVSYNZIQI-UHFFFAOYSA-N 428.598 3.787 0 50 IHAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 11697507 MNGINTUWLNJLIM-UHFFFAOYSA-N 428.418 3.596 0 50 IHAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CC12CCN(C(=O)CSc1ccncc1)CC2 12025259 FPFVNTWIAOXGSX-NRFANRHFSA-N 447.564 3.627 0 50 IHAA O=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc3c(c2)OCO3)C1 12036772 WVGKUTBPLLZKNE-PKTZIBPZSA-N 448.563 3.820 0 50 IHAA Cc1ccc(NC(=O)C[C@@H]2CS(=O)(=O)C[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)cc1C 13154884 ALLMJLPXYLHGGR-BGYRXZFFSA-N 442.581 3.938 0 50 IHAA CC1(C)[C@H]2CC=C(CCNC(=O)CC[C@@]3(Cc4ccc5c(c4)OCO5)CCC(=O)N3)[C@@H]1C2 14975388 VFKSZEKVFVSAMO-DYLHXGEVSA-N 438.568 3.886 0 50 IHAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)c(Cl)c3n2)cc1 15659666 ZSELJZHLIWSBJE-UHFFFAOYSA-N 437.853 3.765 0 50 IHAA COc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 20785086 COTMVXBPVSVYST-HSZRJFAPSA-N 449.595 3.672 0 50 IHAA COc1cccc(CN2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@@H]2CCO)c1 22852882 CCJIRDXTKSRBMA-QFIPXVFZSA-N 443.657 3.811 0 50 IHAA NC(=O)c1cc(N2CCCCC2)ccc1NS(=O)(=O)c1ccc(OC2CCCC2)cc1 170591233 DMVVHUFTAURPHM-UHFFFAOYSA-N 443.569 3.898 0 50 IHAA Cc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)C(F)(F)F)cc1Cl 239025554 BTNBWUOESNLRPD-OMDWYFEUSA-N 438.833 3.554 0 50 IHAA C[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCC[C@H]1c1ccc2c(c1)OCCO2 240626688 HINGKRMEOHQUMK-APWZRJJASA-N 435.524 3.747 0 50 IHAA COc1ccc([C@H](NC(=O)CC[C@H]2N=C(O)N(c3ccccc3)C2=O)C(C)C)cc1OC 252480698 CDLHOXWTIHKOIK-XMSQKQJNSA-N 439.512 3.627 0 50 IHAA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1coc3ccccc3c1=O)CC(=O)O2 253402999 GVWQHIHWRSFMGE-CYBMUJFWSA-N 432.384 3.557 0 50 IHAA biogenic CC(C)c1ccc(-n2cnnc2SCC(=O)Nc2nc(-c3nccn3C)cs2)cc1 427347173 ZNQCWUPAOMOIMF-UHFFFAOYSA-N 439.570 3.979 0 50 IHAA NC(=O)c1ccc(F)c(NC(=O)N2CCC[C@@H](NC(=O)c3ccc4ccccc4c3)C2)c1 446843169 KLOQTELITZTIBG-LJQANCHMSA-N 434.471 3.504 0 50 IHAA O=C(OCc1nnc(-c2ccccc2Br)o1)c1nnc(O)c2ccccc12 773182852 OGTIGKLOYSUBDZ-UHFFFAOYSA-N 427.214 3.505 0 50 IHAA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772491632 OTNAVSJAMNLXPF-MHFKKGHZSA-N 432.557 3.744 0 50 IHAA FC(F)(Oc1ccccc1)c1nnc(N2CCC[C@@]3(CCCCO3)C2)n1C[C@H]1CCOC1 1875253183 OXHRLHMEVOUQEC-GCJKJVERSA-N 448.514 3.982 0 50 IHAA COc1cccc([C@H](O)CNC(=O)[C@@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)c1 1875261907 SKIZMRLKUPEIOO-BJKOFHAPSA-N 446.503 3.613 0 50 IHAA O=C(N=c1cc([C@H]2C[C@H]3CC[C@H]2C3)[nH][nH]1)C1CCN(c2ccc3cccc(O)c3n2)CC1 1875264711 OSNQUJMSDROWPZ-SNRMKQJTSA-N 431.540 3.844 0 50 IHAA COc1cc(NC(=S)NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1ccco1 623553 FRFAJYWCDRKVKG-UHFFFAOYSA-N 439.493 3.984 0 50 IHAA O=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1 3026309 MHBOHCFFKGNBQB-UHFFFAOYSA-N 430.295 3.644 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)c(OC)c1 12094152 OEZYHYBJHZAHCV-QGZVFWFLSA-N 443.544 3.764 0 50 IHAA Cc1cnc(-n2ncc(C(=O)N3CCN(C4CCCC4)CC3)c2C)nc1-c1cccs1 12244254 MTLSXZSDOXZNDG-UHFFFAOYSA-N 436.585 3.708 0 50 IHAA Cc1cc(C)n(CC(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)n1 12707168 PQHRGKHCFWREPF-HXUWFJFHSA-N 436.522 3.932 0 50 IHAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(-n4cccn4)cc3)N3CCC[C@@]23C1=O 12716600 BZTYOJGHYHGBFB-KJOQGJGQSA-N 428.536 3.819 0 50 IHAA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(Cl)c1 138558887 LTXBXKMAYZVNNP-RCCFBDPRSA-N 446.732 3.638 0 50 IHAA C[C@H]1CN(c2ccc(NC(=O)c3ccc(Cl)c(N4CCNC4=O)c3)cc2)C[C@@H](C)O1 225741656 PIIMMOHHFQTOPI-GASCZTMLSA-N 428.920 3.736 0 50 IHAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCC(=O)N1CCc2sccc2[C@@H]1c1cccs1 229640491 XIVOZKMHLOASRV-STXHMFSFSA-N 426.563 3.625 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NCc1csc(-c2cccs2)n1 328591567 MKCLQAVWCUOWEE-UHFFFAOYSA-N 435.596 3.813 0 50 IHAA O=C(c1ccnc(C(=O)N2CCc3ccc(F)cc3C2)c1)N1CCc2ccc(F)cc2C1 471307468 XRIHTCIAIVXPMP-UHFFFAOYSA-N 433.458 3.757 0 50 IHAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCc2ccccc2Cl)C1 1857706761 PYFCGTPYLLPRAX-OTNCWRBYSA-N 448.051 3.602 0 50 IHAA Cc1cc(=NC(=O)[C@H](OC(=O)c2cccc(Oc3cnccn3)c2)c2ccccc2)[nH]o1 1875259551 PEYVRXDIXLYJGO-OAQYLSRUSA-N 430.420 3.524 0 50 IHAA Cc1cnc([C@H](C)N2CCN(C(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)CC2)s1 1875265083 KPZWJYPHJITYBW-KRWDZBQOSA-N 439.585 3.985 0 50 IHAA CCOC(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1Br 944142 LCIGWRBYQFADGC-UHFFFAOYSA-N 438.274 3.904 0 50 IHAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1OC 1049168 ZPCUAYSTCJOCGP-UHFFFAOYSA-N 440.521 3.777 0 50 IHAA Cc1ccc(NC(=O)[C@H](C)Sc2nnc(NC(=O)COc3ccccc3)s2)cc1 1128750 LHYNBHXMVYSWBV-AWEZNQCLSA-N 428.539 3.983 0 50 IHAA CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)cc1 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IHAA CCC(=O)Nc1cc(CNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc(C(=O)OC)c1 12055172 NRSFEMUJRFGGGU-UHFFFAOYSA-N 448.523 3.613 0 50 IHAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CCc2cnn(C)c2)CC1 12304641 YVIPDEODYBCVHG-UHFFFAOYSA-N 445.611 3.997 0 50 IHAA O=S1(=O)CC[C@H](NCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)C1 12454503 JYWXOGFJWABESS-IBGZPJMESA-N 446.569 3.822 0 50 IHAA COc1cc(OC)c([C@@H]2C[C@H]3CN(Cc4ccc(C)o4)C(=O)[C@]34CCCN24)cc1OC 12750185 LXDWXYXUXOGFEY-UXSWERMXSA-N 426.513 3.552 0 50 IHAA COc1ccc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc1 13483446 TWMKBPCWRPEYQJ-SFHVURJKSA-N 427.522 3.888 0 50 IHAA COc1ccc2nc(SCC(=O)Nc3ccc(I)cc3)[nH]c2c1 13839543 QPIUIWANJYFCQX-UHFFFAOYSA-N 439.278 3.907 0 50 IHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN([C@H]1CCc3ccccc3C1)CC2 14744095 OCWATDLTIGFXOW-DEOSSOPVSA-N 443.591 3.830 0 50 IHAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1ccc2c(c1)OCCO2 16447758 NKRSDBSQFNLKHY-UHFFFAOYSA-N 433.489 3.837 0 50 IHAA CC[C@H](C(=O)N[C@H](C)Cn1ccc(C(F)(F)F)n1)n1nc(C(F)(F)F)c2c1CCC2 20607655 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COc1cccc(-c2ccnc(-n3ncc(C(=O)NCCc4ccncc4)c3C3CC3)n2)c1 299757998 MGSAAKQEYOGYBG-UHFFFAOYSA-N 440.507 3.583 0 50 IHAA COCc1nc(CS(=O)(=O)c2ncc(-c3ccccc3)n2CC(F)(F)F)cs1 482718868 RPOZEEGDKCSTAR-UHFFFAOYSA-N 431.461 3.689 0 50 IHAA Cc1ccccc1[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 759298979 PIUHYBPQADVPAF-RPWUZVMVSA-N 440.499 3.763 0 50 IHAA O=S(=O)(c1ccccc1)c1cn(Cc2ccccc2)c2c(NC[C@@H]3CCCO3)ncnc12 828392491 DXDKIPYTWWOVRM-IBGZPJMESA-N 448.548 3.903 0 50 IHAA O=C(NC1CCC(O)(c2cccc(F)c2)CC1)[C@H](O)c1cccc(OC(F)(F)F)c1 1875263617 LDMYUVUEGPEGFR-KGXSXCIVSA-N 427.394 3.704 0 50 IHAA O=C1CCc2cc([C@H](O)CCC(=O)N3CCC[C@@H](Cn4cnc5ccccc54)C3)ccc2N1 1875264295 RKGIJRBGRNYDKG-HOYKHHGWSA-N 446.551 3.673 0 50 IHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)cc(OC)c1OC 844299 JQRFHABILXMAGX-FQEVSTJZSA-N 432.517 3.996 0 50 IHAA O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 2990918 KJJMOJNJEQUMCV-UHFFFAOYSA-N 434.366 3.976 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1cccc(Cl)c1 2994761 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IHAA CCOc1ccccc1-c1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 242324372 ZASABIPYTWBGDG-UHFFFAOYSA-N 430.551 3.897 0 50 IHAA C[C@H]1CN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCC3)CC2(CCOCC2)O1 468516280 ODZPYVKTVVBIDO-INIZCTEOSA-N 440.565 3.899 0 50 IHAA COc1ccc([C@H](NC(=O)COC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C2CC2)cc1 748897403 FRMPLVFQUFKQNL-HSZRJFAPSA-N 432.476 3.679 0 50 IHAA CN1CCN(CCOc2ccccc2CN2CCC[C@H](c3nc4ccccc4o3)C2)CC1 952967009 YFWQXFAHADYSFU-QFIPXVFZSA-N 434.584 3.834 0 50 IHAA COc1ccc(NC2(C(=O)N3CCNC(=O)[C@H]3c3cccc(F)c3)CCCCC2)cc1 1506420836 BSQACSJJGSQSSP-OAQYLSRUSA-N 425.504 3.649 0 50 IHAA O=C(CCCn1cncn1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857703130 UZGZMEJSKUTFTK-HSZRJFAPSA-N 439.604 3.547 0 50 IHAA COCc1ccc(C(=O)NC2CCC3(CC2)CN(C(=O)c2ccc4cnc(C)n4c2)C3)cc1 1875325726 ALERBTYLNDEOCZ-UHFFFAOYSA-N 446.551 3.604 0 50 IHAA Cn1ncc(C(=O)NC[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)c1Cc1ccccc1 2325825369 NQTSSPLGBWEGJS-OWZKRDHZSA-N 438.572 3.919 0 50 IHAA 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IHAA Cc1cc(C(=O)N2C[C@@H]3CC[C@@H](NC(=O)c4ccc5cnsc5c4)[C@H]3C2)cc(Cl)n1 1875383134 IBHITRDWDMGIMN-RYQLBKOJSA-N 440.956 3.934 0 50 IHAA O=C(N[C@@H](Cc1ccccc1)Cc1cnc[nH]1)c1ccc(Cn2nnc3ccccc32)cc1 2325716041 AHYPKPQDDKTWHU-QFIPXVFZSA-N 436.519 3.787 0 50 IHAA COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(C(=O)OC(C)C)cc2)CC1=O 1072245 PSQQZBWYZUUPFB-HNNXBMFYSA-N 430.888 3.905 0 50 IHAA Cc1cccc(C)c1N(CC(=O)Nc1ccc(Br)cc1F)S(C)(=O)=O 2855935 JWGLGVYRCZQCGB-UHFFFAOYSA-N 429.311 3.610 0 50 IHAA O=C([C@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1)N1CCN(c2ccccc2)CC1 9933460 AXNWGTCMHWMUCQ-VWLOTQADSA-N 446.639 3.712 0 50 IHAA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(C(=O)Cc2ccccc2Cl)C1 11665361 WXESSQYXDQEMPG-IBGZPJMESA-N 427.976 3.997 0 50 IHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2csc(SC)n2)CC1 12304012 ODMUVGJCYUXZCL-UHFFFAOYSA-N 434.583 3.902 0 50 IHAA CN1CCC[C@@H](C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)C1 12458412 REMQVZFBKCFXLT-RUZDIDTESA-N 439.644 3.828 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1)c1ccccc1 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CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Br)cc2)c1 9435018 HMVCCAOBTZKWFT-UHFFFAOYSA-N 441.347 3.741 0 50 IHAA CC(=O)N1CCC[C@H]1C(=O)NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 11870217 OCNRSMIPKHIBCQ-UXHICEINSA-N 448.441 3.683 0 50 IHAA COC(=O)c1sc2nc(CN(C)Cc3ncc[nH]3)ccc2c1NC(=O)c1ccccc1C 12245112 VTYLDHYWEKMJCG-UHFFFAOYSA-N 449.536 3.999 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](NCCc1ccccc1Cl)CC2 14743991 XMUVDOHRSIUOTH-QGZVFWFLSA-N 426.948 3.628 0 50 IHAA COCCN(C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1COC)C(C)C 14971090 QFGDNHAUNHTTKW-UHFFFAOYSA-N 443.573 3.651 0 50 IHAA CCc1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 17097432 QXXBQPULAMRGDX-UHFFFAOYSA-N 431.386 3.990 0 50 IHAA Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)Cc2ccc(N3CCNC3=O)cc2)c1 19770752 ZOQGBLGKZWAVCK-HSZRJFAPSA-N 443.551 3.755 0 50 IHAA COc1ccccc1C1=NO[C@H](C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)C1 20602009 QXKCDNNNAIYTPF-SFHVURJKSA-N 446.294 3.774 0 50 IHAA Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 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ZOTOPTLUAUYXAV-AEFFLSMTSA-N 431.418 3.877 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)ccc1Cl 6184613 LGBBDYTWAPFESY-ZDUSSCGKSA-N 434.949 3.738 0 50 IHAA CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)N[C@H]1c1cccc(Br)c1 8453710 GRNWJEIPVIQCKC-SFHVURJKSA-N 431.286 3.786 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CCC2)cc1OC 8583969 SMJZVOMYIQGRIK-AWEZNQCLSA-N 430.526 3.582 0 50 IHAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 8656514 ALPRTWDWEWNFAV-OAQYLSRUSA-N 440.546 3.984 0 50 IHAA COc1ccc(CN2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)cc1Cn1cncn1 12054501 LQPFJORTLUIOAK-SFHVURJKSA-N 438.503 3.578 0 50 IHAA O=C(c1ccc(-n2cccn2)cc1)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 12243163 DNDPAECHLKFKHS-JOCHJYFZSA-N 442.523 3.946 0 50 IHAA CC(=O)Nc1cccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)c1 12364435 QUYOXXAJFPUEIA-UHFFFAOYSA-N 442.324 3.645 0 50 IHAA COC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc2ccccc2s1 12417367 OCAIADAWHUKGSC-MRXNPFEDSA-N 432.592 3.980 0 50 IHAA CN(CC(=O)N(C)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)Cc1cccnc1 12434873 QOBXFQHGZIZROS-JOCHJYFZSA-N 429.008 3.580 0 50 IHAA COc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c(OC)c1OC 12712451 XHIYFIYYKLMTKJ-QGZVFWFLSA-N 443.450 3.984 0 50 IHAA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(C)cc(C)c3)cc2)CC1 12854493 UHVBHCOCDUSTAF-UHFFFAOYSA-N 438.597 3.879 0 50 IHAA CC[C@@H](C)CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 14538991 ZEWLSKCRHRHAIC-OAQYLSRUSA-N 434.584 3.969 0 50 IHAA CCN1CCC[C@H]1CN(CC1CCN(CCOC)CC1)C(=O)CCCc1ccccc1 15067731 DYLRWOUTTURCSH-VWLOTQADSA-N 429.649 3.681 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCC(n2cc(-c3nc(C(C)C)no3)nn2)CC1 169780926 HWUCHTHTLWWTHF-UHFFFAOYSA-N 430.896 3.591 0 50 IHAA COc1ccc(S(=O)(=O)N[C@@H](C)c2nc(-c3ccc(Br)cc3)c[nH]2)cc1 170616351 JQICSIJGFOGOFL-LBPRGKRZSA-N 436.331 3.887 0 50 IHAA CN(CCCOc1cccc(S(C)(=O)=O)c1)C[C@H]1CO[C@@H](c2ccc(Cl)cc2)O1 222028569 AHIFEZGNBDOXHT-PZJWPPBQSA-N 439.961 3.558 0 50 IHAA C[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)C(=O)c1ccccc1 239231221 VDRFPLUIQRTPGT-ZYPAWACKSA-N 441.483 3.672 0 50 IHAA C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N1CCC[C@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1 252506132 QKQKFAGIRXZXMD-SKDZVZGDSA-N 434.462 3.921 0 50 IHAA Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2C)c(C(=O)c2ccccc2)c1 253425340 CRAWHPXRTKHGBQ-UHFFFAOYSA-N 436.533 3.842 0 50 IHAA O=C1C[C@@H](c2ccccc2)N(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)CCN1 302936591 AKJMVXSJWHJCIC-ZEQRLZLVSA-N 440.499 3.844 0 50 IHAA CCc1cc2c(=O)n(CC)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2s1 334160887 OEHPISGRQJSSQN-UHFFFAOYSA-N 431.539 3.542 0 50 IHAA C[C@@H](NC(=O)c1ccc(C[C@H]2CC(=O)NC2=O)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 1449964753 GRGSXWATACBPKQ-MFKMUULPSA-N 445.306 3.566 0 50 IHAA CCN(CC)CCn1ccc2cc(NC(=O)C(=O)N(C)[C@H]3C[C@@H]3c3ccccc3)ccc21 1875264825 WGXDEMVSQQYEQY-VWNXMTODSA-N 432.568 3.936 0 50 IHAA N[C@@H](Cc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1)C(=O)O 1875305722 ZLUAQMHSLBWMEZ-QHCPKHFHSA-N 440.503 3.805 0 50 IHAA C[C@@H](NC(=O)c1ccccc1-n1cc(C(=O)NCc2ccccc2)nn1)C12CCC(CC1)C2 1875343760 TZWQYNWWPJEWIR-GDZHNBNXSA-N 443.551 3.896 0 50 IHAA CCn1cc(/N=c2\scc(-c3ccc4c(c3)C(C)(C)C(=O)N4)n2C[C@H]2CCOC2)cn1 2325741325 SCPRSMFBYQFNOQ-AKURBMMKSA-N 437.569 3.932 0 50 IHAA Cc1ncc(C(=O)N[C@H](CNC(=O)c2ccc(CC3CC3)s2)C2CCCC2)c(C)n1 2325853236 JANIEGKLBPALAH-HXUWFJFHSA-N 426.586 3.826 0 50 IHAA CCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Br)cc3F)ccc21 8586802 BYGMBAKAYFGREW-UHFFFAOYSA-N 427.295 3.553 0 50 IHAA CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(OC)c(OC)c1 9262924 KRUROCKVLMNWQJ-UHFFFAOYSA-N 428.514 3.722 0 50 IHAA Cc1ccccc1CC(=O)N(CCN(C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1 11817347 YJUVHWDWVOGHQW-JOCHJYFZSA-N 425.592 3.979 0 50 IHAA CSc1nnc(CNS(=O)(=O)c2ccccc2C(F)(F)F)n1-c1ccccc1C 11912937 PWCYOJZTZBHGST-UHFFFAOYSA-N 442.488 3.795 0 50 IHAA CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 12412509 ZYCZPPTZTCZUFT-QFIPXVFZSA-N 441.959 3.960 0 50 IHAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)[C@H]3CC(Cc4ccc5c(c4)OCO5)=NO3)c2)n1 14986506 MGRMYYLINJOPRW-XMMPIXPASA-N 446.507 3.564 0 50 IHAA COc1ccccc1CCC(=O)NCc1nnc(SCc2ccncc2)n1CC(C)C 15003281 DKANFEXILBFART-UHFFFAOYSA-N 439.585 3.879 0 50 IHAA O=C(Cc1ccc2c(c1)OCO2)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 19852882 KPZTXHMMFMZCHP-RUZDIDTESA-N 448.494 3.849 0 50 IHAA C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(N3CCC3=O)cc2)cc1 225611621 NUBHLZOTGRIMDS-QZTJIDSGSA-N 435.524 3.844 0 50 IHAA NC(=O)[C@@H]1CCCN(c2ccc(C(=O)N3CCC[C@@H](c4nc5ccccc5o4)C3)cc2)C1 229622580 BGUKNPNAICKVRS-RTBURBONSA-N 432.524 3.549 0 50 IHAA O=C(CN1CCC[C@H]2CCCC[C@H]21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 229996787 PFZAGWXQXPPEOI-OXQOHEQNSA-N 440.009 3.718 0 50 IHAA CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239164822 MZFGGOPQZTWAAX-CSCWZEDUSA-N 426.472 3.699 0 50 IHAA Cc1ccc(-c2ccc(OC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c(C)c2)cc1 239165201 NRKQJMWKFLHSAS-FDGCDDQTSA-N 427.500 3.929 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@]12C 257358869 WVULKSPCQVQLCU-VVSOOICYSA-N 449.632 3.594 0 50 IHAA CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1ccccc1-n1cnc2ccccc2c1=O 299754353 CITZPTFMUNOEFX-CVDCTZTESA-N 430.552 3.722 0 50 IHAA biogenic CC(C)(C)[C@@H]1N=C(O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O 328593112 BJVCPPJUVVUHBJ-CXAGYDPISA-N 430.555 3.658 0 50 IHAA O=C(c1oc2ccccc2c1COc1ccccc1Cl)N1CCN2C(=O)OC[C@H]2C1 763884622 DLNJDIPMMRXLGN-CQSZACIVSA-N 426.856 3.942 0 50 IHAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)[C@@]2(C)CCCS2)C1=O 1875256976 DOPARODOCFKBBZ-DNVCBOLYSA-N 425.392 3.963 0 50 IHAA CNC(=O)c1cnc(/C=C/c2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)nc1O 1875338634 FISNBWBOLBMDLG-MDZDMXLPSA-N 442.397 3.983 0 50 IHAA Cc1cc(=NC(=O)C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)[nH]n1-c1ccc(Cl)cc1 2325743220 VOTIKCIJGDMMDI-RZDIXWSQSA-N 443.334 3.910 0 50 IHAA CC(C)(C)OC(=O)c1cccc(CN=c2[nH]c(=NC[C@@H]3CCCO3)c3ccccc3[nH]2)c1 2325852599 MFGBQGVUUCCSTE-IBGZPJMESA-N 434.540 3.632 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(F)cc2)cc1 656653 DDJFEOWGSNVHEF-UHFFFAOYSA-N 438.524 3.914 0 50 IHAA Cc1cc(C)cc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 2855735 MBTWISYXKGZGSP-UHFFFAOYSA-N 443.441 3.836 0 50 IHAA COc1ccccc1N1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1 2874364 ISOSJYLEEWIGNE-UHFFFAOYSA-N 439.737 3.839 0 50 IHAA CC(C)OCCCNC(=O)C1CCN(C2CCN(CCCc3ccccc3)CC2)CC1 11716092 JIHBEEVVWUIAKM-UHFFFAOYSA-N 429.649 3.727 0 50 IHAA O=C1NC(=O)[C@](Cc2ccccc2Cl)(C2CCN(Cc3ccc4cccnc4c3)CC2)N1 11786168 ROTRJYVSDBCJGR-VWLOTQADSA-N 448.954 3.921 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H](NCCCc1ccccc1)CC3 12243531 KZDOSXALBMTJNJ-LJQANCHMSA-N 430.577 3.981 0 50 IHAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)CN(C)Cc2ccncc2)C1 12305252 AYMZPYNLFJRNHY-IBGZPJMESA-N 426.536 3.618 0 50 IHAA COc1cc(CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c(Cl)cc1O 12431568 IQFGQPDIFWZDQS-KRWDZBQOSA-N 438.012 3.599 0 50 IHAA Fc1cc(F)cc(-n2ncc3c2CCC[C@H]3NCc2cnc(N3CCOCC3)s2)c1 12592614 MKSIRQJYWLSEEK-LJQANCHMSA-N 431.512 3.611 0 50 IHAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H](O)c1ccccc1)CC2 15063943 IQOZRSGACLCROZ-SANMLTNESA-N 444.531 3.885 0 50 IHAA COc1ccc(CCN(C)[C@H]2CCCN(Cc3nc(-c4ccccc4)no3)C2)cc1OC 20598748 ZXTCJWGCOWPODW-NRFANRHFSA-N 436.556 3.893 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 29136144 SPOIYSFQOFYOFZ-BRDORRHWSA-N 449.632 3.594 0 50 IHAA in-vitro Cc1c(CC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 252693390 DEZJCSDVLJJKJA-WKILWMFISA-N 441.524 3.755 0 50 IHAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCOCC1 409413459 AZFUFZQUASCBKN-XZOQPEGZSA-N 431.621 3.514 0 50 IHAA biogenic O=C([C@@H]1C[C@@]12CCc1ccccc12)N1CCCN(C(=O)[C@@H]2C[C@]23CCc2ccccc23)CC1 487576761 QDUCXEXBHCBVGY-YFVZOPNBSA-N 440.587 3.856 0 50 IHAA COc1ccccc1[C@@H](O)CNC(=O)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 916466988 MJXLVTLKEOBAKA-GGAORHGYSA-N 448.498 3.958 0 50 IHAA C[C@@H]1CN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC[S@]1=O 1875259917 JDCJNRYJDAAEIG-PFUSGODGSA-N 444.354 3.652 0 50 IHAA Cc1cc(C(=O)N2C[C@@H]3[C@@H](CC[C@H]3NC(=O)c3ccc4cnsc4c3)C2)cc(Cl)n1 1875383132 IBHITRDWDMGIMN-CGTJXYLNSA-N 440.956 3.934 0 50 IHAA C[C@H](C(=O)OCc1ccccc1)S(=O)(=O)NC(=O)c1sc2ccccc2c1Cl 2325733087 UJGNTFKRLQGOHO-GFCCVEGCSA-N 437.926 3.746 0 50 IHAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc(OC)c1OC 784076 CJGSZAGZCQBGGW-HNNXBMFYSA-N 448.541 3.528 0 50 IHAA biogenic O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 1015600 NOULNKXLGKJTJE-UHFFFAOYSA-N 436.892 3.579 0 50 IHAA O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccco1 1137893 UOTVXESFOKDREJ-UHFFFAOYSA-N 430.869 3.746 0 50 IHAA Cc1ccc(NC(=S)NC(=O)c2c(Br)c(C)nn2C)c(Br)c1 2793050 UVUJKGIZPFUQFZ-UHFFFAOYSA-N 446.168 3.689 0 50 IHAA COc1c(C)cc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1C 5013864 LVXCVBPCSMMULW-UHFFFAOYSA-N 432.630 3.896 0 50 IHAA CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)N[C@H](C)c2ccc(F)cc2)c1=O 11882520 VJWOCSPWNLYIDO-MRXNPFEDSA-N 439.487 3.650 0 50 IHAA O=C(NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F)c1cccs1 12246877 WVWVMAKOQVIRKE-AWEZNQCLSA-N 432.546 3.712 0 50 IHAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc[n+]([O-])c2)CC1 12279767 OZDGTPMQKPEYSJ-QHCPKHFHSA-N 449.576 3.617 0 50 IHAA Cc1cc(-c2nnc(S)n2-c2cnn(Cc3ccccc3F)c2)c2c(C)nn(C)c2n1 13960978 GAUYPNLRLXVADD-UHFFFAOYSA-N 434.504 3.505 0 50 IHAA CC(C)n1cc(C(=O)NCCCc2ccccc2)c(=O)c(C(=O)N[C@H](C)c2ccco2)c1 14889333 SPDKILZWTLHYHC-GOSISDBHSA-N 435.524 3.876 0 50 IHAA O=S(=O)(c1ccc(Br)cc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 17103263 ITTRFDOGOCJNCK-UHFFFAOYSA-N 439.419 3.724 0 50 IHAA O[C@@H](COc1ccc(Br)cc1)CN1CCN(c2cccc(Cl)c2)CC1 20137863 OLXHJRBQZQLCPW-GOSISDBHSA-N 425.754 3.664 0 50 IHAA CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(C)c(C)c4)CC3)c2c1 20177504 SYBNDMKKJHHBSX-UHFFFAOYSA-N 449.551 3.565 0 50 IHAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1 22874625 PFVVQRKIVRDCSS-XMMPIXPASA-N 425.532 3.726 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(Cl)cc2)cc1 101375748 QVTVCVYFQLXHOQ-QYWGDWMGSA-N 448.972 3.849 0 50 IHAA O=C(CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1COC2=O)Nc1ccc(Cl)cc1 169758039 QNOSKWGCKRHYJU-GOSISDBHSA-N 432.263 3.509 0 50 IHAA CCc1ccc(CNC(=O)N[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c(F)c1 1875301393 ICLQXMSQQFMORG-SFHVURJKSA-N 439.409 3.891 0 50 IHAA Cc1cncc(C(=O)N2CC([C@@H]3CCCCN(C(=O)c4cnc5[nH]cc(C)c5c4)C3)C2)c1 1875360634 KARQQCFWPAGBDV-GOSISDBHSA-N 431.540 3.589 0 50 IHAA CCOC(=O)C1=C(CSc2ccccc2C)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 1069332 VROAMSDLTHHURY-HXUWFJFHSA-N 426.494 3.687 0 50 IHAA Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccc(NC(=O)c2ccccc2)c1 1129167 XPZUWUWALSUHFQ-UHFFFAOYSA-N 447.520 3.736 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2cccc(Cl)c2C)cc1 1133311 FAGDWXKKUDSXAB-UHFFFAOYSA-N 443.956 3.864 0 50 IHAA Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c(=O)c12 2699818 FGVWPOPWKFQXNV-UHFFFAOYSA-N 443.428 3.741 0 50 IHAA COC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 2836460 YCEODOLLLLAEJG-UHFFFAOYSA-N 445.313 3.727 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(F)cc2)cc1 2879738 DVXHUMFHARLEQU-UHFFFAOYSA-N 442.512 3.654 0 50 IHAA COC(=O)c1cc(CNC(=O)C2CCCCC2)cc(NS(=O)(=O)c2ccc(F)cc2)c1 11785299 JTSJHXYAWPWCOZ-UHFFFAOYSA-N 448.516 3.610 0 50 IHAA COC(=O)[C@H](C)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14995204 GQASIYDNFVPYOJ-FQEVSTJZSA-N 438.568 3.624 0 50 IHAA O=C(CN1CCOCC1)NCCNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 20352295 BQGURCIPSIXOMT-UHFFFAOYSA-N 435.566 3.814 0 50 IHAA Clc1ccc(OCCN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 54290489 QXQLAVSINLJPCT-UHFFFAOYSA-N 434.931 3.670 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(C(=O)Cc3ccc(F)cc3Cl)C2)CC1 67920595 NUGIZXXHGPZVQO-QGZVFWFLSA-N 437.987 3.593 0 50 IHAA Cc1ccc(-c2ccc(OC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c(C)c2)cc1 239165200 NRKQJMWKFLHSAS-BFOXXBLFSA-N 427.500 3.929 0 50 IHAA O=C(NC[C@H](NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccc2c(c1)OCCO2)[C@@H]1[C@H]2CCCC[C@H]21 241776822 RSZXPNULHWQLHF-AETXQPLOSA-N 438.568 3.604 0 50 IHAA COc1cc(OC)cc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)C(C)(C)C)C3)n2)c1 462849902 FYYKSHUDMFACSM-INIZCTEOSA-N 425.529 3.989 0 50 IHAA Cn1c(=O)c2ccccc2n2c(CN3CCCC[C@H]3c3ncc(-c4ccccc4)[nH]3)nnc12 472617564 JPFQORZAUGBRNM-NRFANRHFSA-N 439.523 3.699 0 50 IHAA CC(C)C[C@@](C)(NC(=O)[C@@H](C)n1cnc2c(N)ncnc21)c1cccc(Br)c1 1467755694 PZZCJLTYJIFXLB-ZUOKHONESA-N 445.365 3.810 0 50 IHAA Cc1cccnc1[C@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n[nH]2)o1)C1CC1 1506397922 YYZMKKGKAZVYFK-QGZVFWFLSA-N 426.420 3.822 0 50 IHAA Cc1noc(C2CCN(C(=O)c3c(NC(=O)c4ccco4)sc4c3CCC4)CC2)n1 1875255489 PNNFDVIGBUICNL-UHFFFAOYSA-N 426.498 3.793 0 50 IHAA Cc1ccc(Cl)cc1CNC(=O)C(=O)NC[C@H](c1cccc(C(F)(F)F)c1)N(C)C 2325726342 BJBLRKWYRJEEPT-GOSISDBHSA-N 441.881 3.703 0 50 IHAA O=C(NCc1ccn(-c2ccc(Cl)cc2)n1)C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325820399 SSZIRLAUJAAVBU-RHDGDCLCSA-N 443.334 3.858 0 50 IHAA Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1cccc(F)c1 1196481 KQXBEIPUXJBKPB-UHFFFAOYSA-N 428.441 3.885 0 50 IHAA Cc1cc(C)c2nc3s/c(=C\c4cc5c(cc4Br)OCO5)c(=O)n3c2c1 2075616 DLBCIQCNHLPLNG-SOFYXZRVSA-N 429.295 3.565 0 50 IHAA COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OC)cc3OC)nc2)c(OC)c1 2751574 UPHGBQNCTZUQET-UHFFFAOYSA-N 437.452 3.621 0 50 IHAA COc1cc2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc(-c3ccc(C)cc3)c2cc1OC 8763696 UBQVWXUUSSNYBK-LJQANCHMSA-N 439.533 3.749 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)CCc3ccco3)C2)c(OC)c1 12053226 OHBPIHWXASMUEJ-SFHVURJKSA-N 428.529 3.565 0 50 IHAA CC(=O)c1ccc(-c2nnc(CCC(=O)N3CCC[C@@H](OCc4ccccn4)C3)o2)s1 12076080 YEOMNAQRBVQQJL-QGZVFWFLSA-N 440.525 3.536 0 50 IHAA O=C(c1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)C1 12430053 GBJUHJUESGUAJM-SFHVURJKSA-N 436.489 3.558 0 50 IHAA COc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc1 19790174 TYNFHOXLNWJIOJ-UHFFFAOYSA-N 438.549 3.994 0 50 IHAA O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Oc2ccccc2)cc1 20256372 QWCPBHKTHMVROC-UHFFFAOYSA-N 445.519 3.964 0 50 IHAA CCc1ccc(CNC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1 169760223 BCUQYFFEBUAAEX-UHFFFAOYSA-N 440.547 3.916 0 50 IHAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(=O)N1CCC[C@H]1c1ccccc1Cl 170595329 CHJXAZSUQAPUHA-OALUTQOASA-N 449.979 3.909 0 50 IHAA CNC(=O)c1cc2cc(NC(=O)NCc3nccn3CCCc3ccccc3)ccc2[nH]1 471412920 KFTNJUNXRDWWQB-UHFFFAOYSA-N 430.512 3.679 0 50 IHAA C[C@@H](Cc1ccncc1)NC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 492908725 AQJNGRYBQMFZKM-KURKYZTESA-N 430.574 3.501 0 50 IHAA Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NCCCn3ccnc3C(C)C)cs2)n1 825285729 HRJGRGLJXUPTBQ-UHFFFAOYSA-N 426.468 3.796 0 50 IHAA CC(C)(C)CCOc1cnccc1CNC(=O)c1ccc(N2CCC[C@H](C(N)=O)C2)cc1 1323558413 SINIWRSPXDMPCS-FQEVSTJZSA-N 438.572 3.528 0 50 IHAA CN1C(=O)C[C@@H](C(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)c2ccccc21 1343937648 IIAPSXSNXDPATD-GOSISDBHSA-N 448.441 3.857 0 50 IHAA COc1ccc(-c2c(C)nn(C)c2NC(=O)CCCn2cnc3ccccc3c2=O)cc1 1506395446 ILSLROAWUIERFT-UHFFFAOYSA-N 431.496 3.533 0 50 IHAA Cc1cc(-c2nn(C)c(Cl)c2CN2C[C@@H]3CNC[C@]3(CCc3ccccc3)C2)no1 1772708530 IUDYAIHREUXXOQ-FDDCHVKYSA-N 425.964 3.691 0 50 IHAA CCC(C)(C)c1cn([C@H]2C[C@@H](C(=O)OC)N(C(=O)Cc3cccc4ccccc34)C2)nn1 1875338169 OUPYQVYWCILMQL-FPOVZHCZSA-N 434.540 3.677 0 50 IHAA Cc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccc(OCCn3ccnc3)cc2)cc1 2325723675 QWSRFRXSEAPWCF-SFHVURJKSA-N 438.553 3.969 0 50 IHAA Cc1cc(Cl)cc(C)c1OCC(=O)NS(=O)(=O)c1csc(-c2ccccc2)n1 2325866426 KMSVPMNZLDZFJR-UHFFFAOYSA-N 436.942 3.964 0 50 IHAA COc1cc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1 953845 MZSLRPXIMDFKEV-RIYZIHGNSA-N 438.505 3.574 0 50 IHAA NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1 986521 WIYQVMCGNIRVRV-UHFFFAOYSA-N 427.551 3.655 0 50 IHAA COc1cccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1 1054981 UJKKHZBRYHJNAE-UHFFFAOYSA-N 431.539 3.583 0 50 IHAA COc1ccccc1N1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1 1159583 CNWXUDADIYICJE-UHFFFAOYSA-N 433.346 3.802 0 50 IHAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1 6292408 LKIVFNXKPJBDEH-INIZCTEOSA-N 437.521 3.801 0 50 IHAA O=C(Nc1ccc(N2CCC(NCCc3ccccn3)CC2)cc1)c1ccc2c(c1)OCO2 11882424 BMRNOHYVOWNPFC-UHFFFAOYSA-N 444.535 3.864 0 50 IHAA CCc1nc2cc(C(=O)N3CCSCC3)cc(NC(=O)c3ccccc3OC)c2n1C 12151468 MXQHWRMSZFMPKM-UHFFFAOYSA-N 438.553 3.586 0 50 IHAA CN(Cc1ncc[nH]1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 12204027 DSRLYWOYWUAADH-UHFFFAOYSA-N 434.931 3.541 0 50 IHAA COc1ccc(-c2nc(CC(=O)N3CCC(c4nnc5ccccn45)CC3)cs2)cc1 12391308 AYNSVVHRMKTJFD-UHFFFAOYSA-N 433.537 3.810 0 50 IHAA O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc3ccccc3c2)C1 14746487 GWSYBRHRONCOCK-DNRSQYFGSA-N 435.612 3.669 0 50 IHAA COC(=O)c1cc(CNC(=O)c2ccc3ccccc3n2)cc(NC(=O)c2ccoc2)c1 15000186 QSZRNUMMYCJDAG-UHFFFAOYSA-N 429.432 3.797 0 50 IHAA Cc1ccc(F)cc1CNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCCCC2)c1=O 15007801 KEXNFLNFWIXHCS-UHFFFAOYSA-N 427.520 3.508 0 50 IHAA COC(=O)c1cn(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c2ccccc12 16362219 BFORFSAHAQMZHA-UHFFFAOYSA-N 436.489 3.542 0 50 IHAA COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN3CCC[C@@H]3C1)c1ccccc1CC2 19338435 PAUBRSDGFKFUPI-JOCHJYFZSA-N 448.567 3.798 0 50 IHAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCN(C(=O)c2ccco2)CC1 20534828 YQITWXXPISFHLE-UHFFFAOYSA-N 429.860 3.583 0 50 IHAA COc1ccc(CCN(C)[C@@H]2CCCN(Cc3c(C)nc4sccn34)C2)cc1OC 22926603 MMOFLNSPFIHGHM-LJQANCHMSA-N 428.602 3.860 0 50 IHAA CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25691585 GLTFEOBFYYHUIV-VXKWHMMOSA-N 438.524 3.672 0 50 IHAA CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c(Br)c1 100774365 QTNCSWGFCQYBCS-UHFFFAOYSA-N 432.362 3.869 0 50 IHAA COc1ccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccccc3Cl)C4)no2)cc1OC 169769183 UQDQGWBAQJSRMS-GOSISDBHSA-N 439.859 3.937 0 50 IHAA CC1(C)C[C@@H](NC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccc(F)cc2O1 482258850 COAANXQKUZGPJF-OAQYLSRUSA-N 427.520 3.760 0 50 IHAA O=C(OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1nnc(O)c2ccccc12 952961806 IRMZAGIJLAYLMG-FQEVSTJZSA-N 441.443 3.659 0 50 IHAA O=C(NCC1(CN2CCOCC2)CCCCC1)NCC1(c2c(F)cccc2F)CCC1 1312177597 HHJJYPBWLWDYPF-UHFFFAOYSA-N 435.559 3.968 0 50 IHAA O=C(Cc1ccccc1)N1CC[C@@H](NCc2cn(-c3ccc(Cl)c(Cl)c3)nn2)C1 2325709738 URSGSZREIWMNIJ-MRXNPFEDSA-N 430.339 3.507 0 50 IHAA FC1(F)CCNCC[C@@H]1CCNc1ncnc2cc(I)sc12 2325839686 BCUZRKHBBKNNIK-SECBINFHSA-N 438.285 3.733 0 50 IHAA COc1cc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)c3cc(C(C)C)oc3C)CC2)ccn1 2332238842 NXPBWNAWPKEQII-HKBQPEDESA-N 447.557 3.658 0 50 IHAA COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(OC)c1 840020 WPCHFILODQZCKU-UHFFFAOYSA-N 426.494 3.781 0 50 IHAA COc1ccc(OC)c(NC(=O)c2cccc(C(=O)Nc3cc(OC)ccc3OC)n2)c1 2749878 CGPBWJGVRDCFSZ-UHFFFAOYSA-N 437.452 3.621 0 50 IHAA CCn1cc(Br)c(CNC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)n1 2808323 NYNIMGVATGLEEY-UHFFFAOYSA-N 442.667 3.549 0 50 IHAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 2978862 GYWUGLXYVGCYOD-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 3105375 WNKJFRMKGVQINW-UHFFFAOYSA-N 444.475 3.966 0 50 IHAA Cc1ccc2c(nc3s/c(=C/c4cc5c(cc4Br)OCO5)c(=O)n32)c1C 6459884 BLJCMOFAQZSWHT-OMCISZLKSA-N 429.295 3.565 0 50 IHAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc1OC 11998173 RSTAPYNYWKPTJG-KRWDZBQOSA-N 425.872 3.548 0 50 IHAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cc2Cl)CC1 12297149 ASLPPXGOHHVGER-KRWDZBQOSA-N 435.996 3.567 0 50 IHAA CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(Br)c2)c2ccccc12 12411166 LCRCRUSFQCUYRO-UHFFFAOYSA-N 442.313 3.543 0 50 IHAA biogenic,in-vitro O=C(NCc1cccc2ccccc12)c1cc(COc2ccc(-n3cncn3)cc2)on1 12594443 YVJFHVLJZWWOPC-UHFFFAOYSA-N 425.448 3.918 0 50 IHAA Cc1c(C(=O)N[C@@H](C)c2cccs2)sc2ncnc(NCCCN3CCCC3=O)c12 14878697 WFRWZEGDCNIRAC-AWEZNQCLSA-N 443.598 3.977 0 50 IHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cccc(Cl)c1)CC2 14881760 NHJHKLDBEFKSIR-SFHVURJKSA-N 437.975 3.800 0 50 IHAA CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 16383046 GEVZRNOTDAIUNM-UHFFFAOYSA-N 434.533 3.869 0 50 IHAA O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)cc1 100308798 AWZUHBWIQAQXCG-SFHVURJKSA-N 437.849 3.813 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)Cc4c[nH]c5ccccc45)ccn3n2)cc1C 169775964 HSORXFLKXQXSOD-UHFFFAOYSA-N 439.519 3.620 0 50 IHAA Cc1ccc(-n2c(C3CCN(C(=O)c4ccccc4OC(F)(F)F)CC3)n[nH]c2=O)cc1 169779753 DBARORMTCWTRFP-UHFFFAOYSA-N 446.429 3.787 0 50 IHAA CN(C)CCN(C(=O)CCCN1C(=O)c2ccccc2C1=O)c1cccc(Cl)c1Cl 170610484 WLRGOXDIGMMNSB-UHFFFAOYSA-N 448.350 3.964 0 50 IHAA CCCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Cc4ccccc4OC)n3)OC2=O)C(=O)O1 230009057 AUOVLTAQTPUHOW-FNVCAUGXSA-N 445.537 3.633 0 50 IHAA biogenic COc1ccc([C@H](NC(=O)CC[C@@H]2N=C(O)N(c3ccc(OC)cc3)C2=O)C(C)C)cc1 252494098 NKUGFASIDMSWML-RBBKRZOGSA-N 439.512 3.627 0 50 IHAA COCc1c(C(=O)N2CCCC[C@H]2c2cccnc2)cnn1-c1nccc(-c2ccco2)n1 299795112 KHBCYDLJBBJJQA-FQEVSTJZSA-N 444.495 3.831 0 50 IHAA O=S(=O)(c1ccc2nc(O)nc(O)c2c1)N1CCCC[C@@H]1CCCc1ccccc1 443719961 CJYHZPZDMCZBLZ-QGZVFWFLSA-N 427.526 3.607 0 50 IHAA C[C@@H]1c2ccc(F)cc2CCN1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 737700117 YBZOOZIYYNSOHU-AKJBCIBTSA-N 445.494 3.892 0 50 IHAA CC[C@@H](COCC1CC1)NC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2 1476337158 DFSMQTQYMUEQHU-ZWKOTPCHSA-N 432.565 3.790 0 50 IHAA COc1cccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 631139 ZDTNYMGGJPQPLA-UHFFFAOYSA-N 440.477 3.520 0 50 IHAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1 670867 OOPHCSLDNULLDE-UHFFFAOYSA-N 448.953 3.892 0 50 IHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Br)cc2)cc1 708973 BKLDGNYQBPYKJS-KRWDZBQOSA-N 432.343 3.889 0 50 IHAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O 832420 GOJRKAHPUZUTAU-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 942838 QTKUYFSUMSBKCO-UHFFFAOYSA-N 440.525 3.727 0 50 IHAA C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccccc2F)n1C 2840819 VAFXIKOHUFCITO-LBPRGKRZSA-N 447.923 3.829 0 50 IHAA CC[C@H](C)NC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 3630466 DWBQWYOYMFYVRN-CUJSYCCXSA-N 426.513 3.538 0 50 IHAA Cc1ccc(OCCNC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1 6146716 LMPRZNNOFWIJLI-UHFFFAOYSA-N 446.554 3.761 0 50 IHAA Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccc(Br)c3)n2)cc1 8444948 AKEAXNWOWJEQRK-QPJJXVBHSA-N 431.315 3.793 0 50 IHAA CC(C)Cn1c(CN(C)CC[C@H]2CCCCO2)cnc1S(=O)(=O)Cc1ccccc1 11664871 RZPYUBXWJJCEBN-JOCHJYFZSA-N 433.618 3.904 0 50 IHAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3ccncc3)CC2)n(C)n1 11791365 SJPWJDNXSVGVRE-XMMPIXPASA-N 431.584 3.719 0 50 IHAA CCn1nc(C)c(CNCc2cccc(OC[C@@H](O)CN(C)C3CCCCC3)c2)c1C 11840169 SGZRVCUCPYYSJI-QHCPKHFHSA-N 428.621 3.814 0 50 IHAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2ccc(OCCO)cc2)C1 14972567 OEDYPEXTRZXBNK-VWLOTQADSA-N 427.541 3.672 0 50 IHAA COc1ccc(CCc2nnc(CCC(=O)N[C@H]3CCCN(Cc4ccccc4)C3)o2)cc1 15070767 URBJKBFUIDOMTJ-QFIPXVFZSA-N 448.567 3.577 0 50 IHAA O=C(NC[C@H](NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccc2c(c1)OCCO2)C1[C@@H]2CCCC[C@@H]12 241776825 RSZXPNULHWQLHF-KHTQUYEISA-N 438.568 3.604 0 50 IHAA C[C@H](NC(=O)C(C)(C)Cc1nc2ccccc2[nH]1)c1cc(F)ccc1N1CCN(C)CC1 409615644 LIIJDEZWWJDAMB-KRWDZBQOSA-N 437.563 3.900 0 50 IHAA CCN(Cc1ccccc1)C(=O)Cc1noc([C@@H]2CCN(C(=O)OCc3ccccc3)C2)n1 809486982 HUFGUVASGULDFL-OAQYLSRUSA-N 448.523 3.787 0 50 IHAA C=CC(=O)N1CCC(C(=O)Nc2cc(OC(F)(F)F)c(F)cc2Br)CC1 1875371679 IRTVTYCOQNXAFD-UHFFFAOYSA-N 439.203 3.850 0 50 IHAA CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 538621 VTRAEEWXHOVJFV-UHFFFAOYSA-N 446.511 3.657 0 50 IHAA biogenic,fda O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1 827107 RGBLLCPMCSEYBC-UHFFFAOYSA-N 441.413 3.971 0 50 IHAA O=S(=O)(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(Br)cc1 1076499 NZSNLVFZOHMGKC-UHFFFAOYSA-N 431.739 3.740 0 50 IHAA Cc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl 1173040 DYOYUDMJDNLCAV-UHFFFAOYSA-N 434.989 3.896 0 50 IHAA O=C1N/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)N1Cc1ccc(Br)cc1 6975221 RAHFQBZJDVSYMF-LHHJGKSTSA-N 435.661 3.924 0 50 IHAA CCCCn1c(CN2CCC(CCCOC)CC2)cnc1S(=O)(=O)CC1CCC1 11663246 ARDKFKOWIAEZEC-UHFFFAOYSA-N 425.639 3.896 0 50 IHAA O=C(Cc1cccc(F)c1)Nc1ccc(N2CCC(NCC3CCOCC3)CC2)cc1 12148789 ZMSJSRVLXONCNR-UHFFFAOYSA-N 425.548 3.992 0 50 IHAA C[C@@H](Cc1cccnc1)NC(=O)c1ccccc1OC1CCN(C(=O)c2cccnc2)CC1 12447986 QMGBPEHPKFTXSB-IBGZPJMESA-N 444.535 3.521 0 50 IHAA O=C([C@@H]1CC12CCN(Cc1c(F)cccc1F)CC2)N1CCN(Cc2ccccc2)CC1 14886101 BLOBIDJPPGVDSH-QFIPXVFZSA-N 439.550 3.911 0 50 IHAA CCN1C[C@H](CNC2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)CC1=O 15071351 LFNFGSRZDNBRDV-FQEVSTJZSA-N 426.605 3.632 0 50 IHAA CC[C@H]1CN(CC(=O)N[C@H](CCn2ccnc2)c2ccccc2)Cc2cc(OC)ccc2O1 104300399 ZPTQZFPBKZKEIH-LADGPHEKSA-N 448.567 3.813 0 50 IHAA Cc1cc(C)n(Cc2cccc(C(=O)N[C@H]3C[C@H](C)S(=O)(=O)c4sccc43)c2)n1 461611036 BXGKKBXOTZRGDA-KXBFYZLASA-N 429.567 3.647 0 50 IHAA O=C(COc1ccc(Cl)cc1)N1CCN(Cc2coc(-c3ccc(F)c(F)c3)n2)CC1 491074008 HAVKZNGVBITUQA-UHFFFAOYSA-N 447.869 3.996 0 50 IHAA C[C@H](NC(=O)c1cn(-c2ccc(Br)cc2)cn1)c1ccc2c(c1)CC(=O)N2C 755857421 WNWIHFXNWRCPQP-ZDUSSCGKSA-N 439.313 3.645 0 50 IHAA C[C@@H](NC(=O)N[C@H]1CCc2nnc(-c3ccccc3)n2C1)c1nc(C(F)(F)F)cs1 1875391802 PUHIZJOFOWRSEA-YPMHNXCESA-N 436.463 3.796 0 50 IHAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 630833 LOWVWPVZZYOTRR-VOMPUTFMSA-N 438.574 3.557 0 50 IHAA O=c1c2cc(Cl)c(Br)cc2ncn1C[C@@H](O)CNc1ccc(Cl)cc1 638912 LYOWLFIGVUWFEX-LBPRGKRZSA-N 443.128 3.939 0 50 IHAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccccc2)c(Br)c1 1120016 PQLOICLAEVQYPG-SFHVURJKSA-N 447.354 3.994 0 50 IHAA COC(=O)C1=CN(CC(C)C)C=C(C(=O)OC)C1c1cc(Br)ccc1OC 1140992 DYMWYKBZKFQTTC-UHFFFAOYSA-N 438.318 3.627 0 50 IHAA Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)c(C)c1 1174682 QVGZJHOWGDSPEI-UHFFFAOYSA-N 425.348 3.779 0 50 IHAA CCN(CC)CCn1c(NC(=O)[C@H](C)Cn2cc(Br)cn2)nc2ccccc21 2792038 PXOWXVARMLAISN-OAHLLOKOSA-N 447.381 3.612 0 50 IHAA CCOc1cc(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)ccc1OC 12030465 YMVZXOHMCRRIGD-HXUWFJFHSA-N 431.621 3.639 0 50 IHAA O=C([C@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2)N1CCN(c2ccccc2)CC1 12080223 LXBBQKNQNFLVBX-OAQYLSRUSA-N 447.608 3.642 0 50 IHAA COc1ccc(C[C@]2(CCC(=O)NCc3ncccc3C)CCC(=O)N2)c2ccccc12 12247607 IJAXNASBMIIWJX-SANMLTNESA-N 431.536 3.840 0 50 IHAA O=C(NCc1cc(C2CC2)[nH]n1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12305727 BZFRNWOPACZPPE-UHFFFAOYSA-N 442.567 3.766 0 50 IHAA CCOc1ccc(CN2CCN(Cc3c[nH]nc3-c3cccc(F)c3)C[C@@H]2CCO)cc1 19219097 JDEGIPQGLQEFPK-QHCPKHFHSA-N 438.547 3.683 0 50 IHAA CC(=O)Nc1cccc(-n2cnnc2SCC2CCN(C(=O)OC(C)(C)C)CC2)c1 170610708 IHOBXFDTJWZNEH-UHFFFAOYSA-N 431.562 3.965 0 50 IHAA CCOC(=O)c1nc(NS(=O)(=O)c2cc(Cl)ccc2OCCC2CC2)oc1C 170617345 CWCRXHGQJXUCQC-UHFFFAOYSA-N 428.894 3.793 0 50 IHAA O=C(NC[C@@H]1CCCO1)c1ccc([C@H]2CN(Cc3ccccc3)C(=O)c3ccccc32)o1 334162880 FVGHCODMDSNXSI-UGKGYDQZSA-N 430.504 3.976 0 50 IHAA O=S(=O)(N[C@H]1CCc2ccc(-c3ccccc3)cc21)c1ccc2nc(O)nc(O)c2c1 494353943 WELKVXNIGXFDMQ-NRFANRHFSA-N 433.489 3.674 0 50 IHAA O=C(N[C@H]1CCN(c2c(F)cccc2F)C1=O)N1CCC(c2nc3ccccc3o2)CC1 1319061002 NRNDKKXQJZXVQD-SFHVURJKSA-N 440.450 3.801 0 50 IHAA Cc1nnc(CN2C[C@H]3CN(Cc4ccns4)C[C@@]3(CCc3ccccc3)C2)s1 1772804905 GVIPJLVNSXKEDD-KNQAVFIVSA-N 425.627 3.870 0 50 IHAA CC1(C)Cc2ccc(C(=O)N3CCCC[C@@H](C4CN(C(=O)c5cncc(O)c5)C4)C3)cc2O1 1875358811 KRRPOPDWJRKERY-LJQANCHMSA-N 449.551 3.515 0 50 IHAA CC(C)Oc1ccc2ccccc2c1CN=c1[nH]cncc1C(=O)NCC[C@@H]1CCO[C@@H]1C 1875361017 NOKQOITTXQKLAV-RTBURBONSA-N 448.567 3.996 0 50 IHAA COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2C)cc1 887998 KDUUQROZVQGDTO-UHFFFAOYSA-N 440.477 3.755 0 50 IHAA Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc(Br)ccc1O 2886480 ORWRNDGIUAROPJ-UHFFFAOYSA-N 437.294 3.820 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cccc(F)c2)CC1)c1ccccc1 11775816 XMMJMZKRTHFSMD-JOCHJYFZSA-N 436.487 3.826 0 50 IHAA O=C1CC[C@@](CCC(=O)N2CCCN(Cc3cccc(F)c3)CC2)(Cc2ccsc2)N1 12035594 YMKDNKVQHUCYQQ-XMMPIXPASA-N 443.588 3.593 0 50 IHAA CC[C@H](O)C1CCN(Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)CC1 12433440 RZLXMEVIXFKKEQ-QFIPXVFZSA-N 437.650 3.630 0 50 IHAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Cc3sc(C)nc3C)C2)c1 12712135 MNRNLTISENPRPZ-SFHVURJKSA-N 429.586 3.646 0 50 IHAA CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 14166345 QKKDMTOUOGEHQT-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(C/C=C/c1ccccc1)CC2 14530886 IAROWIQURNYGNX-MDWZMJQESA-N 447.579 3.688 0 50 IHAA Cc1ccccc1[C@H]1CN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)[C@@H](C)CO1 170640525 CMGVEGHGRCXSIE-ORAYPTAESA-N 447.318 3.886 0 50 IHAA Cc1cc(C)cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239274836 ASTRUYYSBFGSSS-FQCPSNFCSA-N 440.543 3.906 0 50 IHAA CCc1ccc(-c2nn3c([C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)nc4ccccc4c3nc2=O)cc1 252018314 WZAQPLCEYCWYSO-ZCLUNYJNSA-N 438.487 3.857 0 50 IHAA O=C(CCc1nc(O)c2ccccc2n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 299754344 BYQRZZAKUKCZOI-IQQIVJJCSA-N 432.568 3.690 0 50 IHAA biogenic O=C(/C=C/c1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1 299801018 WXNYUYAVKUNEMR-ZEWVGQQJSA-N 443.591 3.673 0 50 IHAA CCc1cccc2c(C(=O)[C@H](OC(=O)[C@@H](O)Cc3cnn(C)c3)c3ccccc3)c[nH]c12 786853327 JPWNUAZJJMAYPY-XUZZJYLKSA-N 431.492 3.535 0 50 IHAA CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(C(=O)N[C@H]1CCN(c3ccccn3)C1)CC2 2325874459 NIBCMBXSISBKDB-FQEVSTJZSA-N 437.544 3.775 0 50 IHAA CC[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)CS(=O)(=NC(=O)c1conc1C)C2)C1CCC(C)CC1 2332238416 SXOLBCGSCVNMHJ-KWVOPTPVSA-N 449.617 3.922 0 50 IHAA COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)cc1 665995 JSZLWQGELWALLZ-LJQANCHMSA-N 443.503 3.617 0 50 IHAA COc1ccc(CCNC(=O)c2ccccc2C(=O)NCCc2ccc(OC)cc2)cc1 695623 AXCJKMRJRHEVNN-UHFFFAOYSA-N 432.520 3.649 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 1161950 LJJUPDOAKCZAJE-UHFFFAOYSA-N 432.523 3.605 0 50 IHAA COc1ccc(CCNC(=O)COc2ccc(Cl)cc2Br)cc1OC 1212063 IYNVLWSXQCNSQG-UHFFFAOYSA-N 428.710 3.857 0 50 IHAA CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@@H](C)C2 2768551 GUYPNNVWEYSWNS-SECBINFHSA-N 449.483 3.986 0 50 IHAA CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(I)cc1)C(=O)O 4241174 NXSXNFISDKPVCF-KRWDZBQOSA-N 431.270 3.688 0 50 IHAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 8763298 MDUMERVOPKGGOQ-KRWDZBQOSA-N 443.550 3.520 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2cc4ccccc4[nH]2)CC3)CC1 11997017 WLEKBGZHVIZRQJ-OAQYLSRUSA-N 438.572 3.507 0 50 IHAA CCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(c2ccccc2C)C1=O 12099765 OXLBUSSSXMBALD-AJTFRIOCSA-N 448.563 3.610 0 50 IHAA CC(C)S(=O)(=O)c1ncc(CN(C)[C@H](C)c2ccccn2)n1CCc1ccccc1 12305130 GPIWSFFYRFEGCX-LJQANCHMSA-N 426.586 3.896 0 50 IHAA O=S(=O)(NCCNC/C=C\c1ccc(Br)cc1)c1cccc2cnccc12 13704054 ZKZXNDJNWUTGDK-IHWYPQMZSA-N 446.370 3.579 0 50 IHAA in-vitro NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2OCc2ccccc2)cc1 19922700 JOFPPGQIKAPUQO-UHFFFAOYSA-N 430.957 3.899 0 50 IHAA CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1cc(Cl)c(Cl)cc1C(=O)O)[C@@H]3C2 44075868 RFABDSDXSYNRJG-QKYSMQOASA-N 432.325 3.672 0 50 IHAA C[C@](O)(CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F)c1ccc(F)cc1F 252515040 GEEZRRSRBUBAPW-BLIXFSHQSA-N 442.428 3.599 0 50 IHAA NC(=O)c1ccc(F)c(NC(=O)N2CCC[C@H](NC(=O)c3ccc4ccccc4c3)C2)c1 446843168 KLOQTELITZTIBG-IBGZPJMESA-N 434.471 3.504 0 50 IHAA COc1ccc([C@@H](C)NC[C@@H](O)COc2ccc3c(c2)OCO3)cc1CN1CCCCC1 775380607 YVRICOIOXIRQDR-WIYYLYMNSA-N 442.556 3.500 0 50 IHAA O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1cccc2[nH]ncc12 785589316 BWIAEXSVHXBIDG-UHFFFAOYSA-N 449.488 3.786 0 50 IHAA O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)[C@@H]1CCCCN1Cc1ccncc1 1318461814 BYAAXXZNYOMMLQ-QFIPXVFZSA-N 427.976 3.954 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CC[C@H](C)C2 723996 YYZIUMVIQKUMHB-LBPRGKRZSA-N 430.555 3.823 0 50 IHAA O=C(N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccccc1 1232191 DUZVCSGZLCPXQU-HNNXBMFYSA-N 446.743 3.798 0 50 IHAA CCOC(=O)c1ccc(NC(=S)NCCCn2nc(C)c(Br)c2C)cc1 2794752 HQTRXSOBQYHQEJ-UHFFFAOYSA-N 439.379 3.816 0 50 IHAA COc1ccc(/C=C/C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCc2ccccc2)cc1OC 11881446 ZNOLUZBJTOBYBI-CRWWQRIJSA-N 448.563 3.705 0 50 IHAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cn2nc(C)cc2C)C3)s1 11996401 HSDIPOXIGNUOAN-QGZVFWFLSA-N 427.501 3.690 0 50 IHAA 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3.556 0 50 IHAA CNC(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 499536082 HHZHWNNWPHWPEZ-KRWDZBQOSA-N 449.551 3.916 0 50 IHAA O=C(O)C1([C@@H]2CCCN(Cc3cn4cc(Br)ccc4n3)C2)CC(F)(F)C1 2325829638 OMIITGVGAVNAAW-GFCCVEGCSA-N 428.277 3.809 0 50 IHAA O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1ccc(Cl)cc1 851720 NCWFVRXHXORZSL-CYBMUJFWSA-N 436.689 3.882 0 50 IHAA Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)sc1-c1ccccc1 1056077 UBQVHPSJXLMIPM-UHFFFAOYSA-N 432.592 3.932 0 50 IHAA Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)cc1 1152599 DFBJZBXPNGDILH-AREMUKBSSA-N 429.472 3.774 0 50 IHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc(C)nn2C)O3)c1 12149153 ULOFATYJGCMKPP-SFHVURJKSA-N 439.899 3.569 0 50 IHAA COc1ccc2ccccc2c1CN[C@H]1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 14744396 JEJXSOHTWDEFPG-IBGZPJMESA-N 432.568 3.855 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCc1cc(-c3ccccc3)on1)CC2 14750685 CNUJUBPWMHBTDW-SFHVURJKSA-N 445.523 3.587 0 50 IHAA 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IHAA S=C(Nc1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19841139 CEZSEZAOBJEAFR-UHFFFAOYSA-N 434.359 3.692 0 50 IHAA CN1c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2C(=O)N2CCCCC[C@H]21 169766340 JTMLVCBFHOCROC-QHCPKHFHSA-N 436.531 3.580 0 50 IHAA O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)N1CCC[C@@H](C(=O)N2CCOCC2)C1 229668306 ULDJZODPCCYPEU-YKSBVNFPSA-N 431.536 3.663 0 50 IHAA COCCn1c([C@@H](C)NC(=O)[C@H](CC(C)C)N2Cc3ccccc3C2=O)nc2ccccc21 252496741 PQSIOUSTVMLDKC-JPYJTQIMSA-N 448.567 3.931 0 50 IHAA CC(C)(C)[C@H]1N=C(O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O 328593114 BJVCPPJUVVUHBJ-GUYCJALGSA-N 430.555 3.658 0 50 IHAA CCC(=O)Nc1c(Cl)cc(S(=O)(=O)NC(=O)Cc2cccc(C)c2)cc1Cl 1875259878 ZBBULVHZMSZUPX-UHFFFAOYSA-N 429.325 3.698 0 50 IHAA O=C(COc1ccc(I)cc1)NCc1ccc(-n2cccc2)cc1 1426628 WOYSFNVOVTZCJG-UHFFFAOYSA-N 432.261 3.777 0 50 IHAA Cc1cc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)ccc1Br 2875589 NBBBNXNDMRXBBD-UHFFFAOYSA-N 449.729 3.955 0 50 IHAA Cn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccccc1Cl 9262777 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Cc1ccc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)s1 14961496 VADVFWCJGDJPIK-QHCPKHFHSA-N 433.577 3.730 0 50 IHAA C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118912568 WVULKSPCQVQLCU-ASVMCUEQSA-N 449.632 3.594 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)Cc4c[nH]c5ccccc45)C3)[nH]n2)cc1 169753893 GTOJCYHIFDFFAC-LJQANCHMSA-N 429.524 3.894 0 50 IHAA CN(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C 196137894 QUVOWSUKHBRVIE-FQEVSTJZSA-N 440.496 3.845 0 50 IHAA Cc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C 239274790 ARPHJUDYPUBJMP-RYAQRBBLSA-N 441.527 3.873 0 50 IHAA CC(=O)c1cccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccccc2)c1 239347353 MTRDJRREEWGBFT-FOZARLDVSA-N 440.499 3.547 0 50 IHAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCc1ccco1 253470976 JHSXKEGBEJYPMC-QGZVFWFLSA-N 433.416 3.659 0 50 IHAA C[C@H](CNC(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2)Oc1ccccc1 774125857 MGHPQCDMLJMNKO-MRXNPFEDSA-N 426.517 3.964 0 50 IHAA Cc1ccc(CCN(C[C@H]2CCCO2)C(=O)N[C@@H]2CCN(C(=O)Cc3ccccc3)C2)cc1 1875254184 RASVPZKQOKFJAY-JWQCQUIFSA-N 449.595 3.572 0 50 IHAA C=CC(=O)Nc1cccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1 1875371757 LELHPQKIFLQDFZ-UHFFFAOYSA-N 428.514 3.813 0 50 IHAA C[C@H]1CN(C(=O)CCc2cccc(CCC(=O)N3C[C@@H](C)OCC3(C)C)c2)C(C)(C)CO1 2325709756 HLXZCNNSWKHMFS-BGYRXZFFSA-N 444.616 3.604 0 50 IHAA COCc1csc(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@@H]3CCCC(F)(F)C3)CC2)c1 2332239108 WZUXZIPFJIVHQO-HOLBHBGLSA-N 448.557 3.561 0 50 IHAA CCc1c(-c2ccccc2)n(-c2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 720088 QDMKSFGLJQCAOX-UHFFFAOYSA-N 433.899 3.558 0 50 IHAA biogenic,in-vitro COc1ccccc1CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 879283 PPDUXKSORZQXKV-UHFFFAOYSA-N 444.940 3.860 0 50 IHAA O=C(NC(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1Cl 986094 WYQGSKHGRAGIQI-UHFFFAOYSA-N 434.908 3.975 0 50 IHAA CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 2816628 QALRNAMBHZUKFG-UHFFFAOYSA-N 432.270 3.797 0 50 IHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)CCC2=O)cc1C 2871275 PZEUMUPTQJCSGX-UHFFFAOYSA-N 433.291 3.999 0 50 IHAA Cc1cccc(Nc2ccc(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)nn2)n1 11697261 DPRYQNGKAZOTCU-UHFFFAOYSA-N 425.443 3.556 0 50 IHAA CCc1nnc(SCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)o1 12429979 DJNZOFDSZKQYOZ-INIZCTEOSA-N 429.521 3.879 0 50 IHAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCCc3cccnc3)c21 12509653 KTKQRMJQVZDABC-UHFFFAOYSA-N 449.555 3.569 0 50 IHAA Cc1cnc(-n2ncc(C(=O)NC[C@@H](C)O)c2-c2cccs2)nc1-c1ccc(F)cc1 14974971 RAXRQPJHYKXOFD-CQSZACIVSA-N 437.500 3.616 0 50 IHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cccc(C)c4C)CC3)c2c1 20213177 MFEWUDMJIODMHL-UHFFFAOYSA-N 433.552 3.729 0 50 IHAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O 20233660 UVJWMYNQKLZTIY-UHFFFAOYSA-N 444.896 3.872 0 50 IHAA COc1ccc(Cc2noc(CN3CCCN(Cc4ccc(F)cc4)CC3)n2)cc1OC 22932759 IAVDHDJGIFTPHY-UHFFFAOYSA-N 440.519 3.525 0 50 IHAA CCCCC(=O)NC1(C(=O)NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CCCC1 67665085 PAKGYCNZUGIDHV-UHFFFAOYSA-N 446.555 3.769 0 50 IHAA endogenous,world O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 101889474 VFZGYPZJSIBRAD-YXUGBTPSSA-N 438.277 3.980 0 50 IHAA C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1 221952064 WZKLIHBSKBPVAA-OMYRSMHSSA-N 446.975 3.971 0 50 IHAA CC(=O)c1cccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c1 239175837 QSAUNIFIEJHIJN-PPMYUTJDSA-N 427.456 3.666 0 50 IHAA C[C@H](OC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 252458386 DYVFDWGLHXSYHP-NJYSJTHYSA-N 429.561 3.803 0 50 IHAA CC[C@H](Cn1c(C(=O)NC(C)C)nnc1N1CCC(c2c[nH]c3ccccc23)CC1)OC 1305802867 JPZQTTDUQBFFKZ-GOSISDBHSA-N 438.576 3.707 0 50 IHAA O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@H]1CCOc2ccc(Cl)cc21 2325821222 WJCHRCGMUWDDOY-FQEVSTJZSA-N 436.943 3.798 0 50 IHAA C[C@@H](C(=O)N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1 2325827568 KFPHRCLDMVIXSI-DJJJIMSYSA-N 443.872 3.997 0 50 IHAA COc1ccc(C(=O)N2CCC[C@H](C(=O)N3C[C@H]4CC[C@H]3C4)C2)cc1OC1CCCC1 2325828188 AGFPIXIWJOOROJ-IHPCNDPISA-N 426.557 3.880 0 50 IHAA COc1ccc(C)cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 1174256 VODGABVTUABJAM-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA CCCC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)cc1 1440766 OFJWIJMEMTZIDG-UHFFFAOYSA-N 446.507 3.566 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC3=CCCCC3)C2)cc1Cl 2868799 CAAIUHRRAUBROU-QGZVFWFLSA-N 440.993 3.756 0 50 IHAA O=C(CCC1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1)NCc1cccc(Cl)c1 12058128 AGJWVPWYQWQLDC-QFIPXVFZSA-N 426.944 3.979 0 50 IHAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)Cc3sc(C)nc3C)C2)c1 12712141 MNRNLTISENPRPZ-GOSISDBHSA-N 429.586 3.646 0 50 IHAA CCOC(=O)c1nn(CCO)c2c1CN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14740517 WJCLOKMDMBLCGE-UHFFFAOYSA-N 429.904 3.524 0 50 IHAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cn2nc(C)nc2C)O3)s1 19639063 NOWFKINSTVXGJF-INIZCTEOSA-N 444.944 3.599 0 50 IHAA O=S(=O)(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc(F)c(F)c1 19644225 TZULFYLKSGICHA-UHFFFAOYSA-N 446.248 3.912 0 50 IHAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(Cc2ccccc2)CC1 19770355 YLPNMGQEJSGGBT-UHFFFAOYSA-N 427.298 3.514 0 50 IHAA CC(=O)c1ccccc1C(=O)N1CCC2(CC[C@H](CNC(=O)C3CCCCC3)O2)CC1 19838978 KBTYGNGMBRBCNP-HXUWFJFHSA-N 426.557 3.740 0 50 IHAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2cccc(C)c2)cc1 25762692 FCVLOLMWNUASKO-UHFFFAOYSA-N 435.476 3.795 0 50 IHAA CCC(=O)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 100560688 OOLKYWSTWDQFQK-SFHVURJKSA-N 429.314 3.562 0 50 IHAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100919549 QBCOPAIFZCCVLQ-BIPCEHGGSA-N 438.277 3.980 0 50 IHAA O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 101068807 WJAMLDSMEFYHED-KODHJQJWSA-N 438.277 3.980 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cccc(OC)c4OC)C3)[nH]n2)cc1 169753655 CXXFSZFXMNYFCX-QGZVFWFLSA-N 436.512 3.501 0 50 IHAA COCCn1cc(C(=O)N[C@@H](c2nc3ccccc3n2C)C(C)C)c2ccccc2c1=O 223242329 MDTJVTNDCNAFTF-JOCHJYFZSA-N 432.524 3.662 0 50 IHAA CCCC[C@H](C(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239038626 DODZLIYLUHLZKM-LAVNQOLCSA-N 449.547 3.721 0 50 IHAA O=C(Nc1ccc(Cl)cc1O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239310043 HZWBMLJUKVSVCQ-NQDKFLQJSA-N 434.879 3.855 0 50 IHAA CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H](C(C)=O)[C@]3(C)C[C@@H](OC(C)=O)[C@H]2[C@]2(C)CCC(=O)C[C@H]12 257348438 FNUFMOJRTSZHES-ZCNDEMBNSA-N 432.557 3.887 0 50 IHAA O=C(N[C@@H](CCO)C1CCOCC1)N[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F 482397820 NJPZUJIWFXPSSR-GJZGRUSLSA-N 428.373 3.786 0 50 IHAA Cc1nc2cc(NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)ccc2o1 483773036 HQGYEAGYIJMZKP-CYBMUJFWSA-N 448.479 3.982 0 50 IHAA Cc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)NCc2ccc3c(c2)C(=O)NCC3)c1 758682604 IMEQGBYWROLXSZ-VWLOTQADSA-N 443.547 3.726 0 50 IHAA O=C(OCc1ccc(-c2ccsc2)cc1)[C@H]1C[C@H](O)CN1C(=O)c1ccc(F)cc1 768669007 JTTFYZKGDLYZFO-LEWJYISDSA-N 425.481 3.873 0 50 IHAA O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1[nH]c2ccc(F)cc2c1Cl 919426942 ZIHZENBMEHSRJU-UHFFFAOYSA-N 433.842 3.605 0 50 IHAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)N[C@@H]2CN3CCC2CC3)OCO4)cc1 1857526766 XIBMIVDZTNNRIU-HXUWFJFHSA-N 434.492 3.590 0 50 IHAA O=C(c1cnc2cccnn12)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857707363 PVPMEFLHCQQOBP-JOCHJYFZSA-N 447.583 3.831 0 50 IHAA CCc1oc(C(=O)N2CCO[C@@H](CO)[C@@H]2c2ccccc2Cl)cc1CN1CCCC1 1875247624 MQFHPZDWYRLYNR-VXKWHMMOSA-N 432.948 3.666 0 50 IHAA O=C1C=C(N2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)C(=O)N1Cc1ccccc1 2325862934 OEYYBWKFQKYQRP-LJQANCHMSA-N 435.282 3.959 0 50 IHAA Cc1cc(C(=O)N=S2(=O)CCC3(CC2)C[C@@H](NC(=O)C2=CCCCC2)CCO3)oc1C 2332238218 GMXOXQJPYQWRLU-HGMGAMSLSA-N 448.585 3.833 0 50 IHAA COc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccco2)C(C)C)cc1 784739 UDXDJYPBCCWPAA-OAQYLSRUSA-N 435.480 3.934 0 50 IHAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Cl 806703 HRNHLIBUMYACJV-UHFFFAOYSA-N 437.930 3.923 0 50 IHAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC1CC1 869367 YLYFJUNCKULCAF-UHFFFAOYSA-N 432.851 3.833 0 50 IHAA NC(=O)c1ccc(Cl)c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 878193 VEFLTSBQTBQFBM-LIKPIUCQSA-N 428.875 3.836 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)cc1 1115267 IAGKACUXHXQANG-OAHLLOKOSA-N 440.525 3.863 0 50 IHAA CCOc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1198621 YBKCEUABWMRSDW-UHFFFAOYSA-N 438.549 3.957 0 50 IHAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(=O)O)c1 9235584 BLJREEHPJCAEPX-UHFFFAOYSA-N 430.917 3.971 0 50 IHAA Cc1nn(Cc2noc(C(=O)NCC34CC5CC(CC(C5)C3)C4)n2)c(C)c1Br 12372207 AIELJRPQAGWXJA-UHFFFAOYSA-N 448.365 3.640 0 50 IHAA CS(=O)(=O)c1ncc(CN2CCCC[C@@H]2c2nccs2)n1Cc1ccccc1F 12433266 RAZMCVBZNJNFOU-GOSISDBHSA-N 434.562 3.658 0 50 IHAA CCN(Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12)C[C@H]1CCCO1 15074767 RYKBWHBDICZHBA-LJQANCHMSA-N 426.586 3.711 0 50 IHAA COc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1 101733355 UKBBZJKUTHAHCL-SPEDKVCISA-N 428.554 3.504 0 50 IHAA Cc1ccc(C(=O)N2CCC3(CC2)NC(c2cccc(Br)c2)=NO3)cc1C 169754949 KKKHJIDOIIYEDO-UHFFFAOYSA-N 428.330 3.980 0 50 IHAA Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(CC(C)(C)O)C[C@H]3C)cc12 170602459 PWTRMTZNXZQENI-OAHLLOKOSA-N 444.576 3.511 0 50 IHAA Cc1[nH]c(C(=O)N[C@H](Cc2ccccc2C(F)(F)F)C(C)(C)C)c(C)c1S(N)(=O)=O 240407417 FMBNGOKARLTYPH-OAHLLOKOSA-N 445.507 3.685 0 50 IHAA CC(C)c1ccc(N2C(=O)[C@@H](CCC(=O)NCCCc3nc4ccccc4[nH]3)N=C2O)cc1 252482299 DCOQFQYJVJWCRX-OAQYLSRUSA-N 447.539 3.845 0 50 IHAA O=C(c1ccn2ncnc2c1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857705496 JWUQIMWDHMQWQO-HSZRJFAPSA-N 447.583 3.831 0 50 IHAA COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC(=O)Nc2ccccc21 1875257398 ISFOLNORTIJLNH-VFNWGFHPSA-N 439.512 3.503 0 50 IHAA O=C(NS(=O)(=O)c1ccccc1Br)c1conc1-c1ccc(Cl)cc1 1875264866 QEEDCRDEEDPEHC-UHFFFAOYSA-N 441.690 3.876 0 50 IHAA CC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@@H]3C2(F)F)CC[C@H]1N=c1[nH]c2cc(F)ccc2o1 1875336319 CLVPUVJGSGMMSK-RKWKRXODSA-N 433.474 3.965 0 50 IHAA O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1053883 MLPKUNNYQXKLQV-UHFFFAOYSA-N 428.432 3.507 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(Cl)cc2)cc1 1158559 KPMYFGQURFPTED-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA Cc1oc2cc(OS(C)(=O)=O)ccc2c(=O)c1Oc1ccccc1Br 2408875 CYWMCBQAKGRMBJ-UHFFFAOYSA-N 425.256 3.995 0 50 IHAA biogenic CCc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1 2813691 UWKUHTGYXMWVJP-UHFFFAOYSA-N 426.991 3.577 0 50 IHAA CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1 3820043 DYNHJHQFHQTFTP-UHFFFAOYSA-N 443.551 3.917 0 50 IHAA investigational COc1ccc(C(=O)Oc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)cc1 9679621 PGWNKXHSDKBDNM-KGENOOAVSA-N 428.469 3.685 0 50 IHAA O=S(=O)(c1cc(F)c(F)cc1F)N1CCC[C@](CO)(Cc2cccc(Cl)c2)C1 11998384 IXMUPOGWEQYRAE-IBGZPJMESA-N 433.879 3.763 0 50 IHAA COC[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1 12281376 BIKGXNCTNVJMRO-BXKMTCNYSA-N 446.975 3.554 0 50 IHAA O=C(NC[C@@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)O1)[C@H]1CCCO1 14879161 MZBDLDWGPWRXOH-RBUKOAKNSA-N 426.479 3.514 0 50 IHAA CC1(C)C[C@H](NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)CCO1 14970556 JJBDGDMTSYKAPE-LJQANCHMSA-N 443.551 3.993 0 50 IHAA CCOc1cc([C@H]2NC(=S)NC(c3ccc(Cl)cc3)=C2C(=O)OC)ccc1OC 16424918 ZBCLQACIDAPSPS-LJQANCHMSA-N 432.929 3.850 0 50 IHAA CN(C)[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(Cl)cc1 32622676 RQXRNRLISGOGGB-SFHVURJKSA-N 427.888 3.799 0 50 IHAA O=C(c1scc2c1OCCO2)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 55309426 XCHIYDBQCPQHBS-SFHVURJKSA-N 447.988 3.600 0 50 IHAA COc1ccc([C@@H]2CCCN2C(=O)c2cccc(N3NC(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1 248187660 JBQKNBOPOYOXCD-ZLNRFVROSA-N 445.519 3.633 0 50 IHAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)[C@@H](O)[C@]23C)O[C@]12CC[C@@H](C)CO2 257355884 DGRJLOFFNWNGJO-JXUFMBBRSA-N 446.628 3.944 0 50 IHAA CCOc1ccccc1OCc1cc(CNC(=O)[C@@H](C)Sc2nc[nH]n2)ccc1F 1875252103 ZUEAPAGBWJIJIP-CQSZACIVSA-N 430.505 3.719 0 50 IHAA COc1cc(F)c([C@H](C)NC(=O)N[C@H]2CCCN(c3cc(C)ccc3F)C2=O)cc1OC 1875259183 FOXICWUNZUONKM-KSSFIOAISA-N 447.482 3.846 0 50 IHAA C[C@@]1(c2cccc(F)c2)C[C@@H]1NC(=O)CSCC(=O)N[C@H]1C[C@]1(C)c1cccc(F)c1 2325737711 KGLVHYYMGGMFOP-NVXDSCFRSA-N 444.547 3.691 0 50 IHAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cccc(OC)c3OC)C2)cc1 883483 QTAMSELLVPPHNU-LJQANCHMSA-N 426.469 3.645 0 50 IHAA Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 884727 GEYHFOJLPMQBCO-AEFFLSMTSA-N 432.450 3.858 0 50 IHAA COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 892625 RRQWBTKEQFHVRJ-UHFFFAOYSA-N 444.538 3.569 0 50 IHAA O=C(C[C@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2 1076388 VSZXSKKACWLDCL-KXZPLDGJSA-N 427.456 3.936 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 1153405 JYQVWKQADHGEGQ-UHFFFAOYSA-N 446.550 3.995 0 50 IHAA COc1ccc([C@H]2OC(=O)N(Cc3ccc4c(c3)OCO4)[C@]2(O)c2ccc(OC)cc2)cc1 1427010 HMJFZFRRRYKMCS-NOZRDPDXSA-N 449.459 3.971 0 50 IHAA Cc1c(Cl)c(C(F)F)nn1[C@@H](C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 2782552 QPASVPAUQXUUMD-QMMMGPOBSA-N 448.904 3.995 0 50 IHAA CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)C1 8599504 VORWJVBOKJHWBG-INIZCTEOSA-N 437.521 3.964 0 50 IHAA CCC[C@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11784131 HNDXLQXIBJGLQU-NFBKMPQASA-N 433.980 3.822 0 50 IHAA Cc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)s1 12164238 FCVCBKWZWGSVOJ-SFHVURJKSA-N 427.547 3.861 0 50 IHAA COc1ccc(CN2CCN(Cc3cc(CN4CCCCC4)cs3)CCC2=O)cc1 14880942 NVHQAYGFJDRPPC-UHFFFAOYSA-N 427.614 3.977 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2cccc(SC)c2)CC1 14948114 YBCLQNYVLPKQAB-UHFFFAOYSA-N 444.597 3.837 0 50 IHAA COC(=O)c1ccc(CNC2CCN(c3nc(C)c4cc5c(cc4n3)CCC5)CC2)cc1 14992936 OJNOZBKRYVCXGW-UHFFFAOYSA-N 430.552 3.972 0 50 IHAA Cc1nc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2ccc3c(c2)Nc2ccccc2CC3)cs1 20209084 NPOWRHRIBOOMTH-AVRDEDQJSA-N 430.533 3.924 0 50 IHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)c2c1 20213106 SENHPPWKYPUGPX-UHFFFAOYSA-N 433.552 3.729 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1F 22238509 ZMGHFJPMWHKUOC-UHFFFAOYSA-N 428.485 3.809 0 50 IHAA Fc1cccc([C@H](CNc2nc(C(Cl)(Cl)Cl)ns2)N2CCOCC2)c1 225388109 CJWDAMQZPOWYNB-LBPRGKRZSA-N 425.744 3.989 0 50 IHAA O=C(N[C@@H]1CC[C@H]2CCCC[C@H]2C1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 247747056 ROZYOYYYOJHAGZ-BPQIPLTHSA-N 440.556 3.841 0 50 IHAA CCc1cnc(CCNC(=O)Cc2sc(N3CCOCC3)nc2-c2ccccc2)s1 253404966 WONXTZOUWDEFBK-UHFFFAOYSA-N 442.610 3.567 0 50 IHAA O=S(=O)(c1ccccc1)[C@H]1[C@H]2C[C@@H](C3=C2[C@H]2C=C[C@H]3C2)[C@@H]1S(=O)(=O)c1ccccc1 257355645 BUYDTPQCDCQSOC-XPONNWETSA-N 438.570 3.824 0 50 IHAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)cc2c1OCO2 888089972 RXOUBADEOLJWBR-HXUWFJFHSA-N 431.448 3.765 0 50 IHAA Cc1ccc(NC(=O)CS[C@H](C)C(=O)Nc2ccc(OCCn3ccnc3)cc2)cc1 2325723674 QWSRFRXSEAPWCF-GOSISDBHSA-N 438.553 3.969 0 50 IHAA CC(=O)c1csc(NC(=O)[C@@H](C)NC(=O)c2cc3cc(C(F)(F)F)ccc3n2C)n1 2325731998 AXXODIRNZFQXLO-SECBINFHSA-N 438.431 3.613 0 50 IHAA COc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)[C@@H](C)c2ccc(F)cc2)cc1O 2325851214 SAURBUGWEPSMJM-BXKTYXQLSA-N 448.494 3.856 0 50 IHAA Cc1ccccc1[C@@H]1C(=O)NCCN1C(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 2325862229 NKZHMRILFJCUSA-JOCHJYFZSA-N 428.467 3.991 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(Br)c2)cc1 672576 UJUBMWSTCAWVSQ-UHFFFAOYSA-N 441.347 3.741 0 50 IHAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1OC 844992 YFPJQGUXUKHYHG-UHFFFAOYSA-N 446.385 3.955 0 50 IHAA CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc(C(=O)N(CC)CC)c1C 994503 DWCPKOVERUHIIC-UHFFFAOYSA-N 448.541 3.985 0 50 IHAA Cc1ccc(CNC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 1079174 PRELNDLEHGZOCA-UHFFFAOYSA-N 440.617 3.569 0 50 IHAA CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)N(Cc2ccccc2)C1=S 1185497 JBHXKEZGGURUIE-QGZVFWFLSA-N 446.370 3.796 0 50 IHAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)cc1 2251443 LXXKJBKZJXMFGN-STZFKDTASA-N 443.532 3.730 0 50 IHAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccco1 2979604 CPOKGQICUIWLPU-UHFFFAOYSA-N 449.326 3.554 0 50 IHAA COc1cc2c(cc1OC)CN(C(=O)CSc1ncnc3sc4c(c13)CCC4)CC2 8828074 BMIIFHKQACRKMP-UHFFFAOYSA-N 441.578 3.874 0 50 IHAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)CCn2nccc2C)CC1 11661138 OLNNHFOVABCHNQ-UHFFFAOYSA-N 426.605 3.987 0 50 IHAA CC[C@H](O)C1CCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1 11937125 ANPWNWZIXYMHEQ-VWLOTQADSA-N 437.584 3.748 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN(Cc3cc(CC(C)C)[nH]n3)CC2)c(Cl)c1 12433933 QXPMFQCYXAGLNL-UHFFFAOYSA-N 448.995 3.681 0 50 IHAA COc1ccccc1CCN1C(=O)CC[C@@H]1CCNCc1cc2c(cc1Cl)OCO2 14995671 TUGUMTPAEKFNHV-GOSISDBHSA-N 430.932 3.791 0 50 IHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)ccc2F)CC1 225519211 FHELCCYXEMSBHD-XMMPIXPASA-N 449.501 3.780 0 50 IHAA Cc1ccc(NC(=O)CN2C[C@@H](C)N(CC(=O)Nc3ccc(C)c(F)c3)C[C@H]2C)cc1F 252666516 BSPBGEVINZEFRD-QZTJIDSGSA-N 444.526 3.553 0 50 IHAA C[C@@H](CNC(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2)Oc1ccccc1 774125856 MGHPQCDMLJMNKO-INIZCTEOSA-N 426.517 3.964 0 50 IHAA COc1cnc(C)cc1C(=O)N1CCC2(CCc3c(O)nc(-c4ccccc4)nc32)CC1 1857712881 JXZHIQQATNBOBJ-UHFFFAOYSA-N 430.508 3.681 0 50 IHAA COc1ccc2c(c1)CCOC21CCN(C(=O)CCC(=O)Nc2cccc(F)c2)CC1 2356143229 ZMDDJVKETKKNNW-UHFFFAOYSA-N 426.488 3.644 0 50 IHAA O=C(CCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1126174 OSQYWIUCLNFFMI-UHFFFAOYSA-N 437.487 3.988 0 50 IHAA aggregator CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccc(C)nc2)O3)n1 12004313 HNKPJPFYWYCTIP-MRXNPFEDSA-N 426.929 3.956 0 50 IHAA CC[C@@H]1CCCCN1C(=O)c1sc2ncnc(NCCCN3CCCC3=O)c2c1C 12025116 XUKAIDXAXPAKKQ-MRXNPFEDSA-N 429.590 3.829 0 50 IHAA CCOc1cc(C(=O)Nc2sccc2C(=O)N2CCOCC2)cc(OCC)c1OCC 16400596 QVNQMRJJHSLQTG-UHFFFAOYSA-N 448.541 3.669 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239038713 DSQGBAWXLOHXGX-BSZKWMGISA-N 441.483 3.592 0 50 IHAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]1NC(=O)c1ccc(-c2nnc(S)o2)cc1 328592894 FEDHSCWQCBKDEV-XJKCOSOUSA-N 432.546 3.789 0 50 IHAA COc1ccc([C@H](CC(=O)N[C@@H]2CN3CCC2CC3)c2ccc3cccnc3c2O)cc1 1848442991 RCNLCTIRAOUICE-XZOQPEGZSA-N 431.536 3.681 0 50 IHAA O=C(N=c1nc(-c2cccc(C(F)(F)F)c2)[nH]s1)c1cccc(N2C(=O)CCC2=O)c1 1875316060 SHDWTKZJVGDGQN-UHFFFAOYSA-N 446.410 3.552 0 50 IHAA Cc1cccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)c1 629008 UILGBUXRSZZAQT-UHFFFAOYSA-N 440.956 3.736 0 50 IHAA O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccncc2)n1-c1ccccc1 703402 VPUKWZOOTOIUPW-UHFFFAOYSA-N 427.489 3.718 0 50 IHAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C)c1 864987 MATDMIAWHSMHGY-UHFFFAOYSA-N 429.498 3.727 0 50 IHAA COc1ccc(CCNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1OC 956583 DAYNZTISDWYMLV-UHFFFAOYSA-N 449.532 3.501 0 50 IHAA CCCN1C(=O)c2ccc(C(=O)Nc3ccccc3I)cc2C1=O 1136521 UPFUMOMKZHJFSK-UHFFFAOYSA-N 434.233 3.550 0 50 IHAA O=C(COc1ccccc1)N[C@@H](C(=O)Nc1nccs1)C12CC3CC(CC(C3)C1)C2 5077492 CFNORSCJMXXUGN-SXYIGIQMSA-N 425.554 3.862 0 50 IHAA O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 6174532 JKWCQTRLNOCYQI-UHFFFAOYSA-N 443.308 3.728 0 50 IHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc(C)[nH]n2)O3)c1 11910122 VBOAJUUDILJVPG-QGZVFWFLSA-N 425.872 3.559 0 50 IHAA O=C(Cc1ccc(N2CCC(NCCOc3cccnc3)CC2)cc1)NCc1ccccc1 12039010 PSZBPNYNBDAPRS-UHFFFAOYSA-N 444.579 3.578 0 50 IHAA O=C(NCCc1ccccc1)c1ccc(OC2CCN(C(=O)c3cscn3)CC2)cc1 12706090 HTRVAGATUPSTMY-UHFFFAOYSA-N 435.549 3.799 0 50 IHAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](NCc1nc3ccccc3s1)CC2 14733584 CVQIPGSRFHPUFV-GOSISDBHSA-N 445.592 3.949 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCc1nc3ccccc3s1)CC2 14741127 OSOBBQZTXPOSSQ-HNNXBMFYSA-N 435.553 3.542 0 50 IHAA CC1(C)[C@H]2CC=C(CN3CCC([C@]4(Cc5ccccc5F)NC(=O)NC4=O)CC3)[C@@H]1C2 14879424 RXXZPKIHQURGLD-RLSLOFABSA-N 425.548 3.651 0 50 IHAA O=C(CC[C@H]1CCCN(Cc2cc(F)ccc2F)C1)N1CCN(c2ccccn2)CC1 19148675 QTGNNFIWGVXBJC-LJQANCHMSA-N 428.527 3.701 0 50 IHAA CCN(C[C@@H]1CCCO1)C(=O)C1CCN(C2CCN(Cc3ccccc3C)CC2)CC1 36383449 CANMKGVRDHBYSB-VWLOTQADSA-N 427.633 3.699 0 50 IHAA CCN(C(=O)CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)c1cccc(C)c1 169757826 LFPLYFPBIBGBMH-NRFANRHFSA-N 439.899 3.579 0 50 IHAA CC(C)C[C@H]1COCCN1C(=O)N[C@H](C)c1cc2c(cc1Br)OCCO2 170626639 OOSBQEAIZQFNQH-KGLIPLIRSA-N 427.339 3.738 0 50 IHAA COc1ccc([C@@H]2CCCN2C(=O)c2cc(N3CCNC3=O)ccc2Cl)c(OC)c1 170640805 KRJIAMMXFYTNPR-IBGZPJMESA-N 429.904 3.864 0 50 IHAA Cc1ccccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 263616385 IJZLYKYYONOXQP-QHCPKHFHSA-N 444.535 3.954 0 50 IHAA C[C@]1(c2ccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)cc2)NC(=O)NC1=O 480877495 QMYQXYJNASUHMA-BKMJKUGQSA-N 425.488 3.529 0 50 IHAA COc1ccc(C(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)cc1-n1cccn1 1775942437 MVSLSTBVLPLZCL-XGAFWQRZSA-N 444.535 3.826 0 50 IHAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)[C@]2(C)CCCS2)C1=O 1875256975 DOPARODOCFKBBZ-BEFAXECRSA-N 425.392 3.963 0 50 IHAA COc1ccccc1-c1ccccc1C(=O)NS(=O)(=O)c1ccccc1Cn1ccnc1 1875260863 NOFKSNNSLUSHCU-UHFFFAOYSA-N 447.516 3.726 0 50 IHAA Cc1nn(C)c(C)c1-c1cc(-c2nc([C@@H]3CN(C)CCO3)nn2C2CCCCCC2)n[nH]1 1875341367 QHADXVGNTZDYQA-FQEVSTJZSA-N 438.580 3.584 0 50 IHAA Cc1cnc(C2(NC(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4)c3)CCC2)[nH]1 2325853830 CZACXBSCDNWLSH-UHFFFAOYSA-N 425.514 3.720 0 50 IHAA CC(C)[C@H](C)C(=O)N1CCC[S@](=O)(=NC(=O)[C@@H]2[C@H]3Cc4c(Cl)cccc4[C@H]32)CC1 2332238645 GSJOJWJOBYJEMZ-HPBQHYGSSA-N 437.005 3.745 0 50 IHAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OC)c(OC)c2)cc1 708942 FNFWOBBLRJIJDA-FQEVSTJZSA-N 427.526 3.534 0 50 IHAA CCOc1c(OC)cccc1C1C(C(=O)OC)=CN(c2ccc(F)cc2)C=C1C(=O)OC 1074785 ORWGXXAFXUFDJO-UHFFFAOYSA-N 441.455 3.951 0 50 IHAA COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 1079501 OCNJZTHUJHRVMX-ZDUSSCGKSA-N 426.897 3.527 0 50 IHAA Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccc(NC(=O)c2ccccc2F)c1 2825595 PIXIZHHIVHTRHE-UHFFFAOYSA-N 441.532 3.880 0 50 IHAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)Nc1nccs1 2876303 GJNDCVRTVKVKRD-UHFFFAOYSA-N 444.563 3.775 0 50 IHAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1F)CCN(C(=O)c1cncs1)C2 11965762 LBOTUSOFJUKQSR-VOTSOKGWSA-N 436.512 3.514 0 50 IHAA CCc1cc(C(=O)N(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)n(C)n1 12193771 NMHJUYGBCJQNTJ-OAQYLSRUSA-N 429.653 3.565 0 50 IHAA COCCN1C(=O)N(C(C)C)C(=O)C12CCN(Cc1ccc(-c3ccco3)cc1)CC2 14539119 DCUKMAGECBONNZ-UHFFFAOYSA-N 425.529 3.600 0 50 IHAA COc1ccccc1N1CCN(C[C@@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1 19731847 JCRGONLOGVHSQU-IEFUJUGPSA-N 428.617 3.801 0 50 IHAA COCc1cc(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@@H](CCO)C2)ccc1OC 19774991 HMYZHRBEPUHQAK-DEOSSOPVSA-N 442.600 3.536 0 50 IHAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(C)C)C2)c(C)c1C 20454302 UTCHPWGFXYFJTD-VWNXMTODSA-N 441.591 3.751 0 50 IHAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)CSc2ccccc2)C1 20535743 HFYAIODZAGMXPX-IFMALSPDSA-N 438.593 3.870 0 50 IHAA CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C 169746728 POADTFBBIXOWFJ-VWLOTQADSA-N 448.595 3.960 0 50 IHAA investigational O=C(COc1ccccc1OCC(F)(F)F)N1CCC[C@@H](Oc2ncccc2F)C1 225608096 BBUCYIHEXOGRID-CQSZACIVSA-N 428.382 3.611 0 50 IHAA CCc1ccccc1-n1cnnc1SCC(=O)N1CC(Cc2ccc(F)c(F)c2)C1 443659725 XPDMUVHSBUCHHF-UHFFFAOYSA-N 428.508 3.901 0 50 IHAA Cc1c(C(=O)N[C@H](C)c2nc3c(s2)CCCC3)nnn1CCOc1ccc(F)cc1 1875252228 CTSPOUJNVUJEJE-CYBMUJFWSA-N 429.521 3.631 0 50 IHAA CCOC1CC2(C1)C[C@@H]2C(=O)N1CCC([S@](C)(=O)=NC(=O)[C@@H]2CCC(C)(C)C2)CC1 2332239022 UGVZGUIKRDRHEJ-DQGTVHJWSA-N 438.634 3.633 0 50 IHAA CC1(C)CO[C@@H](CC(=O)N=[S@]2(=O)CCCN(c3nc(-c4ccccc4)ns3)CC2)C1 2332239144 YFBWSOYOQPFRKK-ZOKDDAQRSA-N 448.614 3.615 0 50 IHAA CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 725010 MRHTYIHFOWEGIB-UHFFFAOYSA-N 449.985 3.889 0 50 IHAA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccccn2)c1 786477 MFWRIEXKVNVPDU-UHFFFAOYSA-N 432.299 3.897 0 50 IHAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)COc1ccccc1 1071168 GCCGOKIDNYVYNF-UHFFFAOYSA-N 435.484 3.760 0 50 IHAA Clc1ccccc1Cn1ccc(Nc2nnc(Cn3nnc(-c4ccccc4)n3)s2)n1 2730799 MULMQMKDWKFLLN-UHFFFAOYSA-N 449.931 3.882 0 50 IHAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 6732294 HSSIJAFAYFFVJM-KOLYXTFFSA-N 435.841 3.896 0 50 IHAA O=C(NCCCn1cccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 11771126 WBEOQVBNUWRVHQ-UHFFFAOYSA-N 432.568 3.789 0 50 IHAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N(C)Cc3ccco3)c2n1C 11912667 AEHYFFXBQKWTMY-UHFFFAOYSA-N 446.507 3.766 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(S(=O)(=O)c2ccccc2F)CC1 12200648 WEWQRFKDMHVISN-UHFFFAOYSA-N 435.517 3.629 0 50 IHAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)CSc1ccncc1 12308885 YXRCXCFCBOKRMO-OAQYLSRUSA-N 427.614 3.986 0 50 IHAA CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1 12382616 WHWLINNNHCGFDS-UHFFFAOYSA-N 427.932 3.969 0 50 IHAA O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)N1CCC[C@@H](OCc2ccccc2)C1 12701495 YJLSEFUCCDYGLW-HXUWFJFHSA-N 449.507 3.530 0 50 IHAA COc1cc2cc(CNCc3cn(C)nc3C)c(=O)n(CC3CCCCC3)c2cc1OC 14983358 USVXZMAEWDAJAD-UHFFFAOYSA-N 438.572 3.931 0 50 IHAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)CCc3scnc3C)C2)c1 15075487 DZDWLYCTKHCSTR-GOSISDBHSA-N 429.586 3.728 0 50 IHAA COC(=O)c1c(-c2ccc(OC)cc2OC)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 19643370 CTJJDFGIBRGKMS-CABCVRRESA-N 445.493 3.824 0 50 IHAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1F 22808052 LZEJBMNRSOWFDU-DEOSSOPVSA-N 443.522 3.865 0 50 IHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CN1Cc1ccsc1 55568886 OIHQNSHXUGLURL-BBRMVZONSA-N 446.878 3.966 0 50 IHAA CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1 65362132 PPQLATKWNQSHDH-LJQANCHMSA-N 432.528 3.834 0 50 IHAA C[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100284826 PJJUWMMKBOAFBP-RIDVTSBRSA-N 448.906 3.705 0 50 IHAA COCCOc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1S(=O)(=O)C(C)(C)C 147123613 QODPGRHWJBWTJC-UHFFFAOYSA-N 432.546 3.916 0 50 IHAA Cc1c(Cl)cccc1NC(=O)CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757876 QWBULVIHPSUUHH-IBGZPJMESA-N 446.290 3.818 0 50 IHAA COc1cccc([C@H](NC(=O)Cn2c(S)nnc2-c2cccc(C)c2)c2ccccn2)c1 170598380 PSMCQHYMRJHEAE-QFIPXVFZSA-N 445.548 3.852 0 50 IHAA CCCCC1CCC(C(=O)Nc2ccc(CNC(=O)N3CCS(=O)(=O)CC3)cc2)CC1 464229828 HNEUZKNSQORTGF-UHFFFAOYSA-N 449.617 3.562 0 50 IHAA Cc1cc(C)c2c(c1)CCN(C(=O)C(=O)Nc1cccc(CN(C)Cc3cscn3)c1)C2 2325745025 XRUZWVGGNWFDBE-UHFFFAOYSA-N 448.592 3.915 0 50 IHAA CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Br)cc1 753040 PZTQKEPOQFVJTF-OAHLLOKOSA-N 442.265 3.813 0 50 IHAA biogenic,in-vitro CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)sc2c1 892692 GHAGARJBQXRVCP-UHFFFAOYSA-N 437.351 3.807 0 50 IHAA CCOC(=O)Cc1csc(NC(=O)COc2cc(C)c(Br)c(C)c2)n1 1160260 NZYZEXXFBHMCON-UHFFFAOYSA-N 427.320 3.646 0 50 IHAA O=C(NCc1cccc(Cl)c1)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9211061 PWWMJQCJKZZZJY-KRWDZBQOSA-N 438.963 3.739 0 50 IHAA O=C(C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCc1c(F)cccc1F 11815360 UMXUZNBDVAUWSW-DEOSSOPVSA-N 449.501 3.639 0 50 IHAA O=C(c1cccnc1)N1CCC(Oc2ccccc2C(=O)N2CCc3ccccc3C2)CC1 11844256 LRRDAJUNAFEOLF-UHFFFAOYSA-N 441.531 3.964 0 50 IHAA COc1cccc(CNC(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C)c1OC 11872126 OPXCWZHUIGEEEE-UHFFFAOYSA-N 449.536 3.955 0 50 IHAA Cc1cc(C)n(CCNC(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)n1 12001152 SFFUHPGWBMLRFT-HHHXNRCGSA-N 444.579 3.955 0 50 IHAA CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 12379644 QUVLBTLFWVIOGI-INIZCTEOSA-N 438.915 3.809 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)CCn2c(=O)[nH]c3ccccc32)C1 12596656 QWYQAIVGIGABMD-FQEVSTJZSA-N 429.524 3.735 0 50 IHAA O=C(NCc1cccnc1)c1cc(S(=O)(=O)NC2CCCC2)c(Cl)cc1Cl 16621937 PQMCAYSODDQJDC-UHFFFAOYSA-N 428.341 3.539 0 50 IHAA O=C(NCC1(N2CCOCC2)CCCC1)c1ccc(-c2cccs2)nc1N1CCCC1 19228554 RQLDLNDLHYBUAT-UHFFFAOYSA-N 440.613 3.785 0 50 IHAA COC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2C)sc2c1CCCC2 19636759 OTULSHMBWIEIQN-UHFFFAOYSA-N 442.566 3.940 0 50 IHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cc3ccccc3[nH]1)CC2 20911936 SXWMJWGKYYNEED-IBGZPJMESA-N 442.567 3.628 0 50 IHAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(Cc1ccc(C)cc1)CC2 23129930 RTAQZLKSEISJMH-UHFFFAOYSA-N 438.549 3.642 0 50 IHAA O=C([C@@H]1Cc2cc(Br)ccc2O1)N1CCC(n2c(O)nc3ccccc32)CC1 471631679 ADXXLTOMHOOIRK-IBGZPJMESA-N 442.313 3.672 0 50 IHAA Cc1cc(NC(=O)C(=O)N2CCC(n3c(C)nc4ccccc43)CC2)nn1[C@@H](C)C1CC1 484742274 YDOIEUKUTCRIGY-INIZCTEOSA-N 434.544 3.623 0 50 IHAA Cc1c(NC(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)cccc1C(=O)N(C)C 823639155 QJHJNZOAQZTCRA-UHFFFAOYSA-N 436.533 3.923 0 50 IHAA CC(C)(C)CCOc1cnccc1CNC(=O)c1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 1323558414 SINIWRSPXDMPCS-HXUWFJFHSA-N 438.572 3.528 0 50 IHAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C)c3nc4ccccc4n3C)CCSCC2)o1 1776111866 VDFQMZGRYZRVFC-HNNXBMFYSA-N 441.553 3.573 0 50 IHAA C[C@@]12CC3CC(C(=O)N4CCC[S@@](=O)(=NC(=O)[C@H]5CC=CCO5)CC4)(C1)C[C@](C)(C3)C2 2332239138 XZUJNEZMBFZOAJ-BUDXFQGJSA-N 448.629 3.555 0 50 IHAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)c1 884041 ZXUNBFXBUDOGMM-QZTJIDSGSA-N 431.418 3.877 0 50 IHAA COc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 1146962 JMSNQKGRGDPITO-VGOFMYFVSA-N 437.677 3.870 0 50 IHAA CCOC(=O)C1=C(CNc2ccc(C)c(Cl)c2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 1422880 QGBIPJSKHPRBEM-FQEVSTJZSA-N 443.887 3.660 0 50 IHAA Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3cccs3)N4)nc21 2802455 YUUSYKXMQBOZFY-ZWNOBZJWSA-N 445.434 3.596 0 50 IHAA O=C(NCc1ccccc1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 8671522 ZOOSKMZFJZCSAR-UHFFFAOYSA-N 434.561 3.726 0 50 IHAA CCCCOC(=O)COc1cc(OCC(=O)OCCCC)c2c3c(c(=O)oc2c1)CCC3 8757243 OWGFDFIKMYOJGT-UHFFFAOYSA-N 446.496 3.726 0 50 IHAA CN(C(=O)[C@@H]1CC(=O)c2sc(NC(=O)Cc3ccccc3)nc2C1)C1CCCCC1 11839424 WDVIRBWCDLUXJD-INIZCTEOSA-N 425.554 3.861 0 50 IHAA O=C(NC[C@@H]1CCC2(CCN(Cc3cccn3-c3ccccn3)CC2)O1)c1ccccc1 11912776 DHEULLDPMGBBID-QHCPKHFHSA-N 430.552 3.816 0 50 IHAA O=C(NCCc1ccccc1Cl)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O 12150279 NVZNHWMGTNGMNL-UHFFFAOYSA-N 441.959 3.872 0 50 IHAA COc1cccc(-c2ccnc(-n3ncc(C(=O)NCCc4ccccn4)c3C3CC3)n2)c1 12243699 JCWULCYYPMUCKQ-UHFFFAOYSA-N 440.507 3.583 0 50 IHAA O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC([C@H](O)c2ccccn2)CC1 12448754 VMIBTSSSLIMMDA-FQEVSTJZSA-N 429.423 3.513 0 50 IHAA C[C@H]1CN(C(=O)c2nc3sccn3c2CN(C)Cc2ccc3ccccc3n2)C[C@@H](C)O1 15070927 RFFUIZGWEIMCNW-CALCHBBNSA-N 449.580 3.825 0 50 IHAA Cc1n[nH]c(C)c1CCN(C)Cc1cccc(OC[C@@H](O)CN(C)C2CCCCC2)c1 15074066 SOPVUWGMDQFLRK-QHCPKHFHSA-N 428.621 3.705 0 50 IHAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)C2(C)CC2)CC1 20271477 HDYUQPRXGKLNBG-HSZRJFAPSA-N 426.580 3.949 0 50 IHAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)C(=O)N(C)CC(F)(F)F 170609813 ZTJOXRSNENSKSQ-VXGBXAGGSA-N 433.858 3.702 0 50 IHAA COc1ccc(CN2CCN(C(=O)c3ccc4c(c3)nc(C(F)F)n4C)CC2)cc1F 225603015 SYQYJSBWRPZEFG-UHFFFAOYSA-N 432.446 3.617 0 50 IHAA COc1cccc(-c2cc3c(=O)n(C[C@@H](O)c4ccc(Br)cc4)ccn3n2)c1 263615787 FFGVTORPIFBPRU-HXUWFJFHSA-N 440.297 3.668 0 50 IHAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCNC(=O)[C@@H]3c3ccccc3F)ccc21 784578531 QBYGSRIBZYIQOT-PKTZIBPZSA-N 444.462 3.593 0 50 IHAA C[C@H]1CCc2nc(O)c(-c3noc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2C1 2325850033 KAAZSZQAUDYZBM-ZDUSSCGKSA-N 442.541 3.706 0 50 IHAA COCc1ccc(C(=O)N=[S@@]2(=O)CCCN(C(=O)C(C3CCC3)C3CCC3)CC2)cc1 2332238933 QHBWHOAGOBICCU-WJOKGBTCSA-N 446.613 3.890 0 50 IHAA COC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(C(=O)OC)c1 668850 ZDOWNBOODFBWDA-SNVBAGLBSA-N 426.252 3.973 0 50 IHAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1Cl 1051385 MKIBAZIWFDKHPF-UHFFFAOYSA-N 440.949 3.609 0 50 IHAA CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O 9262311 QDCAPMMHZTZHKN-GZTJUZNOSA-N 430.457 3.908 0 50 IHAA CN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCCCOc2cccnc2)cc1 11844501 PCCPBDUFEBVSKU-DEOSSOPVSA-N 435.568 3.512 0 50 IHAA CN(C)CC(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 12279724 VYDLCZDWZKUPJG-XMMPIXPASA-N 425.617 3.747 0 50 IHAA O=C(c1cn(Cc2ccccc2Cl)nn1)N1CCC([C@@H](O)CCc2ccccc2)CC1 12590475 LQDAJCNQEMJNKK-QHCPKHFHSA-N 438.959 3.826 0 50 IHAA CCN(Cc1ccccc1OCCO)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 12716542 GPASWASNZDZEQE-QHCPKHFHSA-N 426.601 3.843 0 50 IHAA CCOC(=O)c1sc(NC(=O)[C@@H](CC)n2nc(C(F)(F)F)c3c2CCC3)nc1C 20607608 PAPOZRHQQWZKEL-LLVKDONJSA-N 430.452 3.922 0 50 IHAA Cc1cc(C)c(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)cc1C 20776118 GWWZMTOVRYNYHY-NRFANRHFSA-N 447.583 3.518 0 50 IHAA CCN(CC)C[C@@H](O)COc1ccc(-c2ccc(OC[C@H](O)CN(CC)CC)cc2)cc1 22289050 DFZZFFIOISDZMR-DNQXCXABSA-N 444.616 3.517 0 50 IHAA CCCN1CCC(N[C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccc4ccccc4c3)C2)CC1 23362235 UBEWDEMGIONAFO-UIOOFZCWSA-N 436.644 3.771 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)Cc2ccccc2OC)n1CCc1ccccc1 55211863 DORSEBXCUVIRNQ-UHFFFAOYSA-N 427.570 3.560 0 50 IHAA COc1ccc(OCC(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1 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430.589 3.991 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN([C@@H](C)Cc3ccc(C)cn3)CC2)c(Cl)c1 12299570 FBHCUSITMYUNHN-SFHVURJKSA-N 445.991 3.894 0 50 IHAA O=C(CCC1CCN(Cc2ccc3c(c2)OCCO3)CC1)N1CCN(c2ccccc2)CC1 12319903 CKFKZTANLUXCJS-UHFFFAOYSA-N 449.595 3.799 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cccc(C(=O)OC)c2)C1 12385773 CEVSOQXDGRKTJD-XMMPIXPASA-N 445.462 3.780 0 50 IHAA CCC1(CC)C[C@@H]1C(=O)N1CCc2c(c(C(=O)NCc3cccnc3)nn2CC(C)C)C1 14533312 PRDJSJLRXBRJPD-HXUWFJFHSA-N 437.588 3.575 0 50 IHAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1cccc3nccnc13)CC2 14882753 OGTSVQUYJAVUSD-OAQYLSRUSA-N 430.552 3.599 0 50 IHAA COc1ccc(CCN(C)[C@H]2CCCN(C(=O)CCc3ccccc3F)C2)cc1OC 14970108 OPNGQDRKVRIXOR-NRFANRHFSA-N 428.548 3.941 0 50 IHAA CN1CC[C@]2(CCN(C(=O)c3ccc(OC4CCN(CCc5ccccc5)CC4)cc3)C2)C1 14981587 VOGJTYCSQSNILP-NDEPHWFRSA-N 447.623 3.940 0 50 IHAA Cc1ncc(C(=O)NC[C@@H](c2c(F)cccc2F)N2C[C@H](C)O[C@H](C)C2)c(C2CC2)n1 1875258952 WQOTUNRLDRYTSQ-MNVSYLFESA-N 430.499 3.521 0 50 IHAA OC[C@@]1(c2ccccc2)CCCN(C/C=C/CN2CCC[C@@](CO)(c3ccccc3)C2)C1 2325703139 NBQAVEAGEBCKDQ-CKBAELGNSA-N 434.624 3.595 0 50 IHAA Cc1cc(-n2c(C)cc(/C=C/C(=O)Nc3cc(F)ccc3N3CCN(C)CC3)c2C)no1 2325720887 HHYBBYOKDFVCSQ-VMPITWQZSA-N 437.519 3.933 0 50 IHAA C[C@@H]1CCN(C(=O)c2cccc3c[nH]nc23)C[C@@H]1CNC(=O)c1ccc2cnsc2c1 2325823836 GBMWIYIBKYDZLY-KDOFPFPSSA-N 433.537 3.701 0 50 IHAA CCCN(CCC)C[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 2205964 RBVGIWQKWDJXNW-NRFANRHFSA-N 434.602 3.682 0 50 IHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5ccccc5)cnc4c23)CO1 2248385 MVMLPBBDZUVBSA-UHFFFAOYSA-N 448.548 3.683 0 50 IHAA NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 2417686 GLAQHJRRSJUXCW-UHFFFAOYSA-N 426.567 3.607 0 50 IHAA CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1 2841993 UZJYXLBOBYAPDW-UHFFFAOYSA-N 428.485 3.664 0 50 IHAA Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 3185187 FMGIOSGEVYOHJN-UHFFFAOYSA-N 429.325 3.575 0 50 IHAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c(OC)c1 7388082 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COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1cc(C)ccc1C 1132091 XXEPPTOBKVPSEN-UHFFFAOYSA-N 435.476 3.808 0 50 IHAA Cc1ccc2nc(COc3cccc(NC(=O)COc4ccccc4F)c3)cc(=O)n2c1 8619623 BBSPKRRPPWFARR-UHFFFAOYSA-N 433.439 3.739 0 50 IHAA COc1ccc(OC)c(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c1 12217776 IMYOFDQPXQHKLZ-SFTDATJTSA-N 430.545 3.857 0 50 IHAA Cc1ccc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)cc1 14538947 LXSCSMSJPJKSOX-UHFFFAOYSA-N 449.580 3.529 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(C(=O)/C=C/c3ccc(F)cc3F)C2)CC1 15068524 URCCVCVCEOACFP-HKMNZKMDSA-N 433.543 3.549 0 50 IHAA COc1cc(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)ccc1F 19148334 LIKORLGPJMAEIR-HXUWFJFHSA-N 440.563 3.570 0 50 IHAA O=C(NCC1(N2CCOCC2)CCCCCC1)c1cc(COc2c(F)cccc2F)on1 19836954 HQWRXIRKPNTBQR-UHFFFAOYSA-N 449.498 3.687 0 50 IHAA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNS(=O)(=O)c1ccc(C)c(C)c1 225546309 ZQKZBURMBWKISM-OAQYLSRUSA-N 427.570 3.705 0 50 IHAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(Cc1ccc(C)c(C)c1)C1CC1 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COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c(OC)c1OC 6558159 NCJJFFZCIGDWIZ-HNNXBMFYSA-N 448.541 3.528 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Cn2ccnc2-c2ccccc2)C1 11820183 RRMWMCULZZZDQG-SANMLTNESA-N 431.536 3.965 0 50 IHAA COc1ccc(CCNC(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cc1OC 12037152 ZKIZFKWQRWUYGG-DEOSSOPVSA-N 444.959 3.688 0 50 IHAA CCc1ccc(CN2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1 12099032 SCYRNKUOGTYDGJ-MHZLTWQESA-N 431.580 3.939 0 50 IHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2c(C)noc2C)O3)n1 12125534 PFQFSLVUIVKOFL-OAHLLOKOSA-N 444.944 3.786 0 50 IHAA CC(C)Cn1cc(C(=O)N(C)CCc2ccccc2)c(=O)c(C(=O)N2CCCCCC2)c1 15067887 HQJJFIDKLUSQKL-UHFFFAOYSA-N 437.584 3.835 0 50 IHAA Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)c1cccc(-c3ccco3)c1)CC2 15068049 RIRWFFVGCOLPQF-LJQANCHMSA-N 434.496 3.539 0 50 IHAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 16400939 PEEROKBAFPSORK-QZTJIDSGSA-N 445.585 3.625 0 50 IHAA Cc1nn2c(N3CCN(CCO)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 20502399 DBIVYKQCAXAITE-UHFFFAOYSA-N 427.980 3.770 0 50 IHAA COc1cc(Cl)c(S(=O)(=O)Nc2ccc(-c3nc(C)cc(=O)[nH]3)cc2)cc1Cl 170621767 MGGFTMNMAXJJKY-UHFFFAOYSA-N 440.308 3.862 0 50 IHAA COc1cccc([C@H](C)N[C@@H](C)C(=O)NCCC2=CCN(C(=O)OC(C)(C)C)CC2)c1 225467164 HKEUMLVRKAYWLK-ROUUACIJSA-N 431.577 3.808 0 50 IHAA COc1ccc([C@H](CNC(=O)[C@H](C)n2ccc3ccccc3c2=O)N2CCCCC2)cc1 225747488 XFVOTQLUMXBOJM-CYFREDJKSA-N 433.552 3.915 0 50 IHAA COCCCN1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 226932107 ODTWUDNDCXXWBQ-IPJJNNNSSA-N 445.972 3.971 0 50 IHAA CC(C)[C@@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O)c1nc2ccccc2n1C 252553198 VHODNOAERZQJJW-WIYYLYMNSA-N 433.512 3.567 0 50 IHAA CN(Cc1cc(Br)cs1)C(=O)CN1[C@H]2CC[C@H]1[C@H](C(=O)OC(C)(C)C)C2 253431977 ZBZHIBLBCPZZPN-IMJJTQAJSA-N 443.407 3.664 0 50 IHAA O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 730408305 UDXNTESUYIKTLK-UHFFFAOYSA-N 440.212 3.655 0 50 IHAA O=C(NCc1cc(O)n[nH]1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302134 BDPYCRQEAXJRMV-FQEVSTJZSA-N 438.359 3.620 0 50 IHAA CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H](c2cn(C)c3ccccc23)C1 2325873726 QXWYOBXSJSULIZ-KOSHJBKYSA-N 428.536 3.723 0 50 IHAA CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12 1195863 LDTSOCPQMPLXBW-UHFFFAOYSA-N 431.539 3.732 0 50 IHAA CCCOc1ccccc1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O 1756719 NMVNWQANXLAMAH-ATVHPVEESA-N 442.338 3.917 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCCCC2 2484919 JVXNYCSORPISBV-UHFFFAOYSA-N 430.555 3.967 0 50 IHAA CCn1ncc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)c1C 2794182 GXDJSRUGJLAGIW-UHFFFAOYSA-N 431.345 3.555 0 50 IHAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)CCc2cnn(C)c2)c1 11763791 SVABHHMYCRITHZ-UHFFFAOYSA-N 440.588 3.529 0 50 IHAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(C(C)=O)s2)CC3)c1 12050591 AIZCAOLUVFJFSU-IBGZPJMESA-N 440.565 3.561 0 50 IHAA COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(F)c(F)c2)cc1OC 12155178 PPWRVPAKZVSSFT-UHFFFAOYSA-N 434.464 3.768 0 50 IHAA CN(C)C(=O)CCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 12223942 UGGVNSSFCFVJSU-HXUWFJFHSA-N 441.503 3.806 0 50 IHAA CCOC(=O)C1CCN(C(=O)Cc2c(OC)ccc3cc(Br)ccc23)CC1 16362128 DNGFUUGQLFLSOG-UHFFFAOYSA-N 434.330 3.955 0 50 IHAA O=C(NCCc1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2)c1ccco1 19813099 TZKZUMPDAOJXME-UHFFFAOYSA-N 441.535 3.569 0 50 IHAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN([C@@H]1CCN(Cc3ccccc3)C1)C2 23353664 YCWJEHZIDURYRZ-HSZRJFAPSA-N 449.643 3.844 0 50 IHAA O=C(C[C@@H]1N=C(O)N(c2ccccc2)C1=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1 252489760 JZLAYPYOXBEPPF-PMACEKPBSA-N 435.455 3.776 0 50 IHAA COc1ccc(C(=O)NCc2ccc(CNC(=O)c3ccc(OC)c(F)c3)cc2)cc1F 496770566 QBDWTVLHOVEQAN-UHFFFAOYSA-N 440.446 3.842 0 50 IHAA NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)Nc2ccc3oc(C(F)(F)F)nc3c2)c1 752294117 QYKIFFPOXCKITC-UHFFFAOYSA-N 437.758 3.539 0 50 IHAA O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCC(O)(c2cccnc2)CC1 828184274 VLMSDXIKPIYWDG-UHFFFAOYSA-N 426.476 3.922 0 50 IHAA NC(=O)c1cc(-c2nc3ccc(Cl)cn3c2-c2c(O)oc3ccccc3c2=O)ccc1O 888089163 MGCIPACLXPPHGY-UHFFFAOYSA-N 447.834 3.938 0 50 IHAA N[C@@H]1CCO[C@@H]([C@H]2CCCN(C(=O)c3nn(-c4cccc(Cl)c4F)c4c3CCC4)C2)C1 1775988787 ISBOCBLBHGOZHY-BXTJHSDWSA-N 446.954 3.512 0 50 IHAA C[C@H](NC(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1nnc2ncccn12 1875264703 KPGIIRURUXHYMF-NSHDSACASA-N 432.431 3.687 0 50 IHAA CCc1c(NC(=O)[C@@H]2C[C@H]2C(=O)Nc2cnn(CC(C)C)c2CC)cnn1CC(C)C 2325743876 MOQAWNALSQGNNG-IAGOWNOFSA-N 428.581 3.730 0 50 IHAA COc1cccc2c1C1(CCN(C(=O)c3nc4ccc(Cl)cn4c3F)CC1)OCC2 2356138868 RLMOTRJEHHOWPO-UHFFFAOYSA-N 429.879 3.840 0 50 IHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)cc(OC)c1OC 862839 KZXJQOZJHHGTAY-SFHVURJKSA-N 431.876 3.632 0 50 IHAA Cc1ccc(C(C)C)c(OCC(=O)NS(=O)(=O)c2ccc(Br)cc2)c1 2709232 DFLZMFDRRVIMKP-UHFFFAOYSA-N 426.332 3.765 0 50 IHAA COc1ccccc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1 2988215 WGMREZSHZCLQMC-UHFFFAOYSA-N 432.586 3.996 0 50 IHAA Cc1nc(C)c(C(=O)N(CCN(C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)s1 11754232 IIRKUXPHEZJGBJ-IBGZPJMESA-N 432.609 3.815 0 50 IHAA CC[C@]1(C2CCN(Cc3cccc(F)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11783881 WCPVWQJZFIBFTF-HSZRJFAPSA-N 444.576 3.746 0 50 IHAA CC[C@@H]1CCCCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12190095 LXZOSDZAHHXIIS-BWKNWUBXSA-N 437.515 3.599 0 50 IHAA Cc1cc(=O)c(C(=O)N(C)[C@@H](C)c2ccco2)c(CCc2ccccc2)n1CCN(C)C 12326761 AKVHRUHGYACPLE-FQEVSTJZSA-N 435.568 3.930 0 50 IHAA O=C(NC[C@@H]1CCCN(CCc2ccccc2)C1)c1cn(Cc2cccc(Cl)c2)nn1 12706707 UBVNXTGHGMBZAN-NRFANRHFSA-N 437.975 3.664 0 50 IHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN([C@@H](C)C1CCC1)CC2 14536922 GZFSDPZUQUMDNL-IBGZPJMESA-N 443.588 3.519 0 50 IHAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NC3CCCC3)cnc21 14539950 GHBARVJSSPLINU-UHFFFAOYSA-N 426.473 3.669 0 50 IHAA O=S(=O)(NCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 19637554 XYRDHIAGOCRQDD-UHFFFAOYSA-N 442.971 3.681 0 50 IHAA CCn1c(SCC(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1cccs1 195758089 DUQGFRYWLPMVSF-RRFJBIMHSA-N 436.603 3.603 0 50 IHAA C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1c3ccccc3OC[C@H]1c1ccccc1)C2=O 230017946 NZYCISGFBVWNRH-AUBMYDRESA-N 433.508 3.654 0 50 IHAA CCOc1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)CC2)cc1 239203156 RVGFAGRWRVUULT-SXCBQZRJSA-N 434.536 3.636 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](c1ccccc1)c1noc([C@@H]2COCCN2C2CCCC2)n1 239782354 CNXUGKKHGCDSHS-OALUTQOASA-N 428.533 4.000 0 50 IHAA O=CN[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1CCCN(c2cccc(F)c2)C1 241815945 SEIIDCLSHFIROO-OXJNMPFZSA-N 438.330 3.575 0 50 IHAA C[C@@H]1CCCCN1[C@H]1CC(=O)N(c2ccc(Br)cc2Br)C1=O 245295550 HPIUKAZXFXVOSS-YGRLFVJLSA-N 430.140 3.718 0 50 IHAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499349 FKBKGSILHZSWAK-KTGOOZEISA-N 426.490 3.993 0 50 IHAA biogenic COc1cccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc(Cl)c3)C2)c1OC 299766468 JDWHGDOSFQVXER-RTWAWAEBSA-N 445.991 3.615 0 50 IHAA O=C(Nc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(Cl)cc3)C2)c1)NC1CC1 427760619 GGFYGFGEDUHNFA-RBUKOAKNSA-N 427.888 3.564 0 50 IHAA Cn1c(=O)c2ccccc2n2c(CN3CCCC[C@@H]3c3ncc(-c4ccccc4)[nH]3)nnc12 472617565 JPFQORZAUGBRNM-OAQYLSRUSA-N 439.523 3.699 0 50 IHAA O=C(C1=NN(c2ccccc2)C(=O)CC1)N(Cc1ccccc1)C[C@H](O)c1cccs1 755761594 OWZHLLCAMHQIOE-NRFANRHFSA-N 433.533 3.993 0 50 IHAA O=C(c1cc(-c2ccc3c(c2)CCO3)no1)N1CCN(Cc2cccc3cccnc23)CC1 771242255 FJGRASOYVANDOP-UHFFFAOYSA-N 440.503 3.783 0 50 IHAA C[C@H]1CCc2c(F)cccc2[C@H]1NC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1 1875263944 BXXGBPTXRISNOS-UGSOOPFHSA-N 437.441 3.790 0 50 IHAA CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)/C=C/c1cccc(-c2ccc(Cl)cc2)c1 1875302277 IFWYLTHNRLHAFI-JFUHVDNBSA-N 432.973 3.854 0 50 IHAA O=C1OC[C@H](CNC(=O)c2c(-c3ccccc3)csc2NC(=O)c2cccs2)O1 1875328532 WZZBBQWLWRIUMT-ZDUSSCGKSA-N 428.491 3.994 0 50 IHAA COc1ccc2c(c1)[C@](CO)(NC(=O)Nc1cc(F)c(Br)c(F)c1)CC2 2325851003 MUQWUOAGBNNESX-SFHVURJKSA-N 427.245 3.691 0 50 IHAA COc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 824507 PUMPLYRHZDLXRH-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1Br 1135178 OPNVSGUYOFJZQG-UHFFFAOYSA-N 435.702 3.646 0 50 IHAA O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 2332466 CBZBZKWEHXXMIQ-UHFFFAOYSA-N 445.504 3.831 0 50 IHAA COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)c1 2851541 CWJVVOJAWWLBSI-UHFFFAOYSA-N 438.933 3.655 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccc(Cl)cc1 2870543 JUSKRHFCLYTESN-UHFFFAOYSA-N 431.739 3.503 0 50 IHAA CN(Cc1cccc(OCCNC(=O)[C@H]2CCCCN2C)c1)Cc1cccc2cccnc12 12338169 LIPVAPWGJJRTOA-RUZDIDTESA-N 446.595 3.846 0 50 IHAA CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)CC)C2=O)cc1 13615949 PZZOEURAEANBAW-JOCHJYFZSA-N 438.524 3.597 0 50 IHAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2ccc(Cn3cnnn3)cc2)cc1 15070977 LYKGGVPNJTUEKU-QFIPXVFZSA-N 441.539 3.659 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3ccccc3)n2CC)cc1 17102588 GGFUEDWLVBVFBS-UHFFFAOYSA-N 438.553 3.991 0 50 IHAA COc1ccccc1OCCNC[C@@H](O)COc1cc(C)c(OC(=O)C(C)C)c(C)c1C 19800212 YUZMOGBQPNIKNZ-HXUWFJFHSA-N 445.556 3.590 0 50 IHAA Cc1cc(C)nc(N2CCN(c3cc(C)nc4c(-c5ccc(F)cc5)c(C)nn34)CC2)n1 21798783 YFQIMVZKBIJYHJ-UHFFFAOYSA-N 431.519 3.886 0 50 IHAA CC[C@@H]1CN(CC(=O)N[C@H](CCn2ccnc2)c2ccccc2)Cc2cc(OC)ccc2O1 104300393 ZPTQZFPBKZKEIH-ISKFKSNPSA-N 448.567 3.813 0 50 IHAA Cc1n[nH]c(NC(=O)CCCCCn2c(S)nc3ccccc3c2=O)c1-c1ccncc1 225411398 XJBFCGGGUHBUEK-UHFFFAOYSA-N 448.552 3.978 0 50 IHAA COc1ccc(CO[C@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H](COCc3ccccc3)O[C@H]2OC)cc1 257355520 BAIZHVCQJXUTMV-LYCSZFELSA-N 444.524 3.689 0 50 IHAA O=S1(=O)CC[C@@H](c2nnc(N3CCC[C@@H]3c3ccccc3)n2Cc2cccs2)C1 461506599 JUGSGCXMKIQVQG-IEBWSBKVSA-N 428.583 3.632 0 50 IHAA Cn1c(CO)nnc1C1CCN([C@H](C(=O)O)c2ccc3sc4ccccc4c3c2)CC1 1506408816 MJMGXKWRILZAAJ-NRFANRHFSA-N 436.537 3.681 0 50 IHAA O=C(N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)N1CC(F)(c2ccccc2)C1 1875301844 SKHUDIUZBKRYJK-QGZVFWFLSA-N 437.393 3.581 0 50 IHAA Cn1ncc(C(=O)NC[C@@H]2C[C@H]3CC[C@H]2N(C(=O)OC(C)(C)C)C3)c1Cc1ccccc1 2325825246 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CN(CCC1CCOCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1 15079727 FMOFYHLWQXABNT-UHFFFAOYSA-N 437.650 3.896 0 50 IHAA COc1cc(CN2CCN(Cc3ccc(OC(C)C)cc3)C[C@H]2CCO)cc(OC)c1 39362996 FYWAUZBYVZFDBN-JOCHJYFZSA-N 428.573 3.560 0 50 IHAA COc1cccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1 101222541 MIYXDGXOXDXLQP-NPPFBWRTSA-N 428.554 3.504 0 50 IHAA CCS(=O)(=O)c1ccc(N2CCC(NC(=O)c3cc4c(C)cc(F)cc4[nH]3)CC2)cc1 170629552 NOADORUHEQOBLB-UHFFFAOYSA-N 443.544 3.808 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 229540955 WVEXKPRXFSSYRA-BXTJHSDWSA-N 425.485 3.686 0 50 IHAA Cc1cc(C)cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239305944 GFUCHNKWMANOHB-BTVAPOHRSA-N 441.527 3.873 0 50 IHAA COC(=O)[C@@H]1C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)CN1Cc1ccccc1 299798256 XHAUVTZHPVHDIW-RPWUZVMVSA-N 428.532 3.751 0 50 IHAA O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(Cc2ccc(F)c(F)c2)CC1 469379497 RBGSCLZNHWMAKM-UHFFFAOYSA-N 434.508 3.500 0 50 IHAA 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COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cc(OC)cc(OC)c4)C3)[nH]n2)cc1 169753911 GCGJEEBYDZXZEG-GOSISDBHSA-N 436.512 3.501 0 50 IHAA CCc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 245294795 AHHPOYJXGWZWQZ-PUFAWVJESA-N 432.557 3.972 0 50 IHAA O=C(CN1CCC(n2ccc(C(F)(F)F)n2)CC1)N[C@@H](c1ccccc1)c1nccs1 492582184 VLZZPYCGEARVPQ-IBGZPJMESA-N 449.502 3.901 0 50 IHAA CC[C@H](NC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1)c1nnc2n1CCCCC2 497856823 LASQAEDQVJPZOX-HNNXBMFYSA-N 439.486 3.718 0 50 IHAA CCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1ccc(-c2cc[nH]n2)s1 1704312516 SGXGNECREZZJRU-JJXUHFIVSA-N 427.599 3.697 0 50 IHAA CC(C)(C)OC(=O)N[C@H](Cc1cc(Br)sc1Br)C(=O)O 1772716776 VIKPUQCYZZYUSJ-SSDOTTSWSA-N 429.130 3.794 0 50 IHAA O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CCO[C@H]2CCCC[C@H]21 2325879568 ZQFCEYLGIOHXTI-CABCVRRESA-N 443.388 3.905 0 50 IHAA O=C(O)COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 856461 HFCNLQNFSHEDCK-ULBZPVTCSA-N 425.440 3.547 0 50 IHAA CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 917231 TXRKAOFNQFEZCR-UHFFFAOYSA-N 431.539 3.732 0 50 IHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCCN(C)C2)O3)c1 11975639 HQYNQJIRQUUSMS-DNVCBOLYSA-N 444.959 3.786 0 50 IHAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c2=O)CC1 14985357 VPTHQJYXUUOFDU-KRWDZBQOSA-N 449.555 3.669 0 50 IHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)Cc1csc(C)n1)C2 14990698 IKFLFHSDORTJCL-GOSISDBHSA-N 436.533 3.876 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cn(C)c4ccccc34)C2)CC1 55120321 KEHPETCEVWBXFV-FQEVSTJZSA-N 432.568 3.614 0 50 IHAA COCCn1c(CN(C)[C@@H](C)c2ccccn2)cnc1S(=O)(=O)C1CCCCCC1 63848190 KHBCHMLHYGUWJA-SFHVURJKSA-N 434.606 3.614 0 50 IHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)cc3)C2=O)cc1 101189998 UVAZWQPBCIEZCG-RJGXRXQPSA-N 446.434 3.802 0 50 IHAA Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC[C@@H]1CN1C[C@H](C)O[C@@H](C)C1 229653530 LOHHOWLCEFWUJV-BBTUJRGHSA-N 449.599 3.532 0 50 IHAA O=C(CN1CCC[C@@H]2CCCC[C@H]21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 229996782 PFZAGWXQXPPEOI-OXJNMPFZSA-N 440.009 3.718 0 50 IHAA C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 245380721 IOMNXXYDYIJDSE-XFWRZKRASA-N 438.833 3.739 0 50 IHAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@H]2CCCN21 248340257 UOUDTJKJGXFWJA-LWIATZKVSA-N 449.938 3.696 0 50 IHAA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1coc3ccccc3c1=O)CC(=O)O2 253403000 GVWQHIHWRSFMGE-ZDUSSCGKSA-N 432.384 3.557 0 50 IHAA biogenic CCc1nc2c(s1)[C@@H](N(C)C(=O)NC1CCN(c3cc(C)nc(C)n3)CC1)CCC2 479555491 OCBAFDLMYJOMOS-SFHVURJKSA-N 428.606 3.800 0 50 IHAA CCC(=O)Nc1ccc(OC)cc1NC(=O)c1cccc(OCC(=O)N2CCCCC2)c1 952980229 JTZPKRHJGLBWQO-UHFFFAOYSA-N 439.512 3.687 0 50 IHAA CN(C)c1cc(C(=O)N[C@H]2C[C@H](S(=O)(=O)c3ccccc3)C2)cc(C(F)(F)F)c1 1462287537 HIYBHMXQTCKEOQ-RZDIXWSQSA-N 426.460 3.506 0 50 IHAA CCOc1ccc([C@@H]2C[C@H]2C(=O)N(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 1775964967 NZMFZCHYSHRHRP-AKIFATBCSA-N 427.566 3.713 0 50 IHAA Cn1c(=O)c2sccc2n2c(CN3CCCC[C@H]3Cc3cccc(Cl)c3)nnc12 1875264067 KULJANHSEGNYMW-INIZCTEOSA-N 427.961 3.893 0 50 IHAA COCCn1c(CCN(C)C(=O)c2csc(Nc3ccccn3)n2)nc2ccccc21 1875351488 XWJQFNGHBWEDGY-UHFFFAOYSA-N 436.541 3.593 0 50 IHAA CN(C[C@H]1CCCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 11813585 PFAAEQZZUGVWGH-KOSHJBKYSA-N 446.975 3.697 0 50 IHAA CCOc1cccc(N2C(=O)C[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)c1 12412356 GVHBMBDKVBXHMC-FQEVSTJZSA-N 447.457 3.558 0 50 IHAA Cc1cc(C)n(CCN(C)Cc2cccc(OC[C@H](O)CN(C)C3CCCCC3)c2)n1 12476620 KIPYOOZCHQTXTQ-XMMPIXPASA-N 428.621 3.636 0 50 IHAA CCN(CC)C[C@@H](O)COc1cc(CN(C)Cc2nc3ccccc3o2)ccc1OC 12594947 FQYFHTXPKUUCLB-LJQANCHMSA-N 427.545 3.550 0 50 IHAA O=C(CCC1CCN(C(=O)c2cccc(F)c2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12718985 TVCORYFCJYUHEX-DEOSSOPVSA-N 437.559 3.849 0 50 IHAA COc1ccc(NC2CCN([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1 18271446 VOXDPCCVKHNSMP-HXUWFJFHSA-N 431.895 3.696 0 50 IHAA Cc1cc(-n2cccn2)ccc1CN1CCC[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 23159457 HRWNCVVIORCWMK-QFIPXVFZSA-N 437.632 3.726 0 50 IHAA CCN1CCN([C@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)CC1 23362858 OOALFNPMKWOMIM-FQEVSTJZSA-N 436.625 3.586 0 50 IHAA C[C@@H](NC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1)c1ccccc1 169760238 QLBILUDAKAWVAN-GOSISDBHSA-N 426.520 3.914 0 50 IHAA CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@H]4C[C@]32C(=O)O4)OCCO6)OCCO1 253499971 SPCOYRJFXKKGPF-JZEHQLLISA-N 432.557 3.667 0 50 IHAA biogenic NC(=O)[C@@H]1CCCN1C1CCN(c2cccc(NC(=O)CCCc3ccccc3)c2)CC1 299759551 UNGIWNXVHRDEBF-DEOSSOPVSA-N 434.584 3.567 0 50 IHAA Cc1cc(CN[C@@H]2CCCN(Cc3cccs3)C2)c(C)c(CN2CCN(C)CC2)c1 952870041 QMJLBBXCHDABHQ-XMMPIXPASA-N 426.674 3.867 0 50 IHAA CSc1cc(C(=O)N[C@@H]2CCN(C(=O)c3cncc(Cl)c3Cl)C[C@@H]2C)ccn1 1875383116 HCYHCRIURRQPON-XHDPSFHLSA-N 439.368 3.786 0 50 IHAA CC(C)N1CC[C@H](C(=O)N2CC[C@H](C(F)(F)F)C3(CCC3)C2)[C@H](c2cnn(C)c2)C1 1875391948 GGFPTZCGESSEAS-FHWLQOOXSA-N 426.527 3.815 0 50 IHAA O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@@H](C(F)(F)F)C1 828169 RYUCKNKFMZQXEV-ZIAGYGMSSA-N 438.899 3.542 0 50 IHAA COc1ccc(CCNC(=O)COc2ccc(Br)cc2Cl)cc1OC 1168937 YYGUIZDSBQXAKR-UHFFFAOYSA-N 428.710 3.857 0 50 IHAA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 1188973 LEONNAOJNAKFCH-QGZVFWFLSA-N 437.290 3.682 0 50 IHAA Cc1nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c2c3c(sc2n1)CCC3 1772345 WTGQVSXIOIPRBP-UHFFFAOYSA-N 444.607 3.868 0 50 IHAA CCOC=C(C(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1 2532330 GAGWZOFKGWHNAP-UHFFFAOYSA-N 438.609 3.612 0 50 IHAA CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 4258154 FFNMJQUQMUHELR-UHFFFAOYSA-N 426.498 3.614 0 50 IHAA O=C(c1ccccc1)C1CCN(C(=O)[C@H]2CCC(=O)N(CCCc3ccccc3)C2)CC1 11773362 OKBMTNNNSNTSSH-DEOSSOPVSA-N 432.564 3.979 0 50 IHAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2c(C)nc3ncccn23)C1 11817116 KUTFTWGPHVWKKN-VWLOTQADSA-N 434.540 3.846 0 50 IHAA O=C(Cc1ccccc1)N1CCC2(CC[C@@H](CNC(=O)C3(c4ccccc4)CC3)O2)CC1 12156675 XOOFUISTHIMJFZ-QHCPKHFHSA-N 432.564 3.617 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc4nonc4c3)C2)c(OC)c1 12571177 GMVZKVCEJQZJLL-KRWDZBQOSA-N 438.528 3.549 0 50 IHAA CN(C)CC(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 14997808 JBMXMUWUFNYXQR-VWLOTQADSA-N 446.595 3.651 0 50 IHAA O=C(C1=CCCCC1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2cccs2)CC1 19744921 KFHQRMXTNWZVIE-NRFANRHFSA-N 427.614 3.521 0 50 IHAA CC(C)[C@@H](NC(=O)c1cc(=O)c2cc(Br)ccc2[nH]1)c1nc(C2CC2)no1 170626268 ICSPOGQOMFJUAM-MRXNPFEDSA-N 431.290 3.678 0 50 IHAA CS(=O)(=O)N1CC[C@@H](CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)C1 253425813 IUOGGRFMUMHAPA-QGZVFWFLSA-N 446.573 3.506 0 50 IHAA O=C([C@@H]1C[C@H]1c1ccc2ccccc2c1)N1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 494067090 UZLFHWHVWJORQE-NXCFDTQHSA-N 439.559 3.893 0 50 IHAA C[C@@](NC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)(C(=O)O)c1ccccc1 797736278 NUHCDXZGGZSSMJ-QFIPXVFZSA-N 439.493 3.609 0 50 IHAA O=C(C1CC1)N1CCc2cc3ccc2[C@H]1c1cccc(c1)OCCCn1cc(nn1)CO3 952856855 CGGBECGPZWOMMW-XMMPIXPASA-N 430.508 3.524 0 50 IHAA COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 893167 GSSDSHRMFZWMPW-UHFFFAOYSA-N 436.533 3.509 0 50 IHAA O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1 2858871 FJLGWSLQOLJLJA-UHFFFAOYSA-N 448.372 3.836 0 50 IHAA aggregator COC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1[C@@H](C(=O)OC)CC2 2904036 PBAGIEJNEFCCHB-NSHDSACASA-N 438.299 3.752 0 50 IHAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CSc3nnc(C)s3)C2)c(C)c1 11950860 USMCKZKURKTBAV-MRXNPFEDSA-N 448.614 3.913 0 50 IHAA CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12122650 LZUVGJZUIYMRMO-HXUWFJFHSA-N 442.567 3.519 0 50 IHAA CC(=O)c1ccccc1C(=O)N1CC(=O)N(CC(C)C)C[C@H](OCc2cccc(F)c2)C1 14541287 INULRRZGIKDMTR-NRFANRHFSA-N 440.515 3.554 0 50 IHAA CC1(C)C[C@@H](NC(=O)c2cc(-c3cccc4cccnc34)cc(-n3cnnn3)c2)CCO1 14998938 FDZRBDFQQZRPIR-IBGZPJMESA-N 428.496 3.565 0 50 IHAA CC[C@@H](C(=O)NCc1cccc(C)c1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 15943068 HESDVRWXDBTULR-NRFANRHFSA-N 429.524 3.775 0 50 IHAA Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2nn(C)c(=O)c3c2CCCC3)ccc1C 44803338 DXVXYWGEFSLLRC-UHFFFAOYSA-N 441.528 3.883 0 50 IHAA COc1ccccc1CCC(=O)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 55090631 WCRFVOFSIDYQGH-QHCPKHFHSA-N 425.548 3.580 0 50 IHAA O=C(CCNC(=O)c1cc(F)ccc1Br)NC1(c2nccs2)CCCC1 170629094 YIHSPRGMTUBGRU-UHFFFAOYSA-N 440.338 3.750 0 50 IHAA COc1cc2c(N3CC[C@]4(CCOC4)C3)c(I)cnc2cc1F 225541998 GWOGWIAEKRQNMU-KRWDZBQOSA-N 428.245 3.604 0 50 IHAA CCc1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 239302812 FORVXNHYHDOKPJ-APDHKMKFSA-N 432.557 3.687 0 50 IHAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC)cc5OC)no4)cc3CO2)cc1 263618668 UXBDNVJBFJFQGX-OAQYLSRUSA-N 434.452 3.897 0 50 IHAA COc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 390832742 VULRRCBIMUUIGS-VGOFRKELSA-N 432.476 3.737 0 50 IHAA CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 409414590 NBTROFSCVGZXIP-HXUWFJFHSA-N 436.537 3.688 0 50 IHAA CCN1CCN(c2ccccc2NC(=O)N2CCC(N3CCc4ccccc43)CC2)CC1 410029516 USGDDCIAQZXEIX-UHFFFAOYSA-N 433.600 3.888 0 50 IHAA C[C@@H]1Oc2c(cccc2C(=O)NC2(c3cccc(C(F)(F)F)c3)CCOCC2)NC1=O 486896747 HYEBKOLWGYFASC-ZDUSSCGKSA-N 434.414 3.861 0 50 IHAA O=C(N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1cc(C(F)(F)F)ccc1Cl 670444923 KZFPBPSZOQPPAR-BGWLNWIQSA-N 449.904 3.656 0 50 IHAA CCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@H]3CCCN4CCCC[C@@H]34)ccc12 888088810 SARKCQYQLOIZTN-CTNGQTDRSA-N 426.557 3.766 0 50 IHAA COc1ccccc1Cc1nc([C@H]2CC[C@@H](N)[C@H](O)C2)n(-c2ccc(C)c(Cl)c2)n1 1857736676 WEXXQBXLIJLQAP-PWIZWCRZSA-N 426.948 3.784 0 50 IHAA COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(OC)c1 839841 KOOSYQCJYFVQBA-UHFFFAOYSA-N 440.521 3.922 0 50 IHAA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1Cl 1061202 KLXXKDKDVDOHQW-FQEVSTJZSA-N 440.887 3.983 0 50 IHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(C)cc1Br 1118897 RXQYCTOKFQJMEJ-UHFFFAOYSA-N 438.274 3.579 0 50 IHAA Cc1c(N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1446737 SCTIVKURCNWVKD-OAHLLOKOSA-N 433.767 3.755 0 50 IHAA O=C1CN(C(=O)CN2CCCCC2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 2847222 FHZJDXDBFOGDKB-QFIPXVFZSA-N 442.357 3.805 0 50 IHAA CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1 2884847 AQKKNGZUKBPKQO-UHFFFAOYSA-N 426.698 3.616 0 50 IHAA Cc1ccc(CN2CCCn3nc(C(=O)NCCc4ccc(Cl)cc4)cc3C2=O)cc1 8609272 SZGBGAXQFSFLCT-UHFFFAOYSA-N 436.943 3.864 0 50 IHAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3ccsc3)cc2c(OC)c1OC 12028097 KRBJAJNVJBPSLQ-QGZVFWFLSA-N 443.569 3.573 0 50 IHAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C[C@H]4COCCO4)CC3)cc2)c(C)c1 12152056 QMHKBURSRNTMFX-DEOSSOPVSA-N 437.584 3.872 0 50 IHAA CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C(C)C 12332274 FPDLMEDDINJYFH-UHFFFAOYSA-N 426.590 3.928 0 50 IHAA Cc1cc(C)cc(OCC(=O)N[C@H]2CCCC[C@H]2NC(=O)COc2cc(C)cc(C)c2)c1 12445739 DDCYIMUBXHIZFE-PSWAGMNNSA-N 438.568 3.922 0 50 IHAA Cc1cc2c(cc1S(=O)(=O)Nc1cccc(/C=C/c3ccncc3)c1)n(C)c(=O)n2C 12446844 OZNSCOMARXZLHN-BQYQJAHWSA-N 434.521 3.552 0 50 IHAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2nc3n(n2)[C@H](C(F)F)C[C@H](C)N3)c1C 13124661 NVXPFZDIDLVPDC-LRDDRELGSA-N 429.475 3.711 0 50 IHAA CN(C)CCNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)CN1Cc1cccc(Cl)c1 14993830 APHMTVDLDDPSGS-SFTDATJTSA-N 435.996 3.892 0 50 IHAA CC[C@H](C)C(=O)NCc1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 15066791 OTUDJMGISQURQC-FQEVSTJZSA-N 446.599 3.767 0 50 IHAA COCc1c(C(=O)N[C@@H]2CCOC(C)(C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1 15070457 AYQZMVRBGQWHAN-OAHLLOKOSA-N 441.557 3.533 0 50 IHAA CCOc1ccccc1NC(=O)c1c(NC(=O)CNC[C@H]2CCCO2)sc2c1CCC2 15919369 HIQPRIVVLTWHAK-OAHLLOKOSA-N 443.569 3.595 0 50 IHAA COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)COCC(=O)O 17094401 GJPWTIGTHNZYBQ-UHFFFAOYSA-N 425.462 3.908 0 50 IHAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCCC2 19760402 VPQMENJFHQOKDX-UHFFFAOYSA-N 441.597 3.560 0 50 IHAA CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20275225 MAUXGPARIGKBTL-UHFFFAOYSA-N 449.576 3.606 0 50 IHAA CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 25547880 QMVKBOXOOMXFOM-XRKODAGISA-N 430.541 3.807 0 50 IHAA Cc1ccc(Nc2ccc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)nn2)nc1 72139245 ANPZRRTZIMFOFI-UHFFFAOYSA-N 426.883 3.679 0 50 IHAA O=C1NC(=O)[C@]2(Cc3cc4ccccc4nc3N3CCCC[C@H]32)C(=O)N1C1CCCCC1 209335732 LVGZWTUKNPJEAR-NBGIEHNGSA-N 432.524 3.547 0 50 IHAA O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 226603850 OPOGABGVJOVEIW-TUVASFSCSA-N 426.687 3.558 0 50 IHAA CCOC(=O)c1cn(CCCOc2ccc(OC)cc2)c2cc(F)c(OC)cc2c1=O 253430606 KGPYLSWUHOGGKW-UHFFFAOYSA-N 429.444 3.804 0 50 IHAA Cc1cnc([C@@H](C)NC(=O)N[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)s1 428285452 GPHVKFHAHZTQMW-BXUZGUMPSA-N 428.436 3.516 0 50 IHAA C[C@@H]1Cc2ccccc2N1Cc1ccoc1C(=O)N1CCS(=O)(=O)C2(CCCCC2)C1 440933404 PQOQNFYDIZUDOW-GOSISDBHSA-N 442.581 3.804 0 50 IHAA C[C@H](OC[C@@H](O)CN1CCC(Oc2cncc(Cl)n2)CC1)c1ccc(Cl)cc1 778186669 UQENZRCXICGWMH-YOEHRIQHSA-N 426.344 3.765 0 50 IHAA C[C@@H]1CCC[C@H](C(=O)N2Cc3ccccc3OC3(CCN(C(=O)c4cnccn4)CC3)C2)C1 1875359321 ANBGIDITVOEEKD-UXHICEINSA-N 448.567 3.699 0 50 IHAA 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Cc1cccc(-n2ccnc2CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c1 12307276 HASHDAHYTBHTLJ-JOCHJYFZSA-N 437.632 3.726 0 50 IHAA Cc1nc2ccccc2nc1CN1CCC[C@@H](C(=O)Nc2cccc(-n3cccn3)c2)C1 12590569 LCUSPNMUPCUCCZ-LJQANCHMSA-N 426.524 3.975 0 50 IHAA Cc1cccc(Cc2nnc(CCC(=O)N3CCC([C@@H](O)c4cccs4)CC3)o2)c1 14963589 XKRFHZHVWZQAOV-HSZRJFAPSA-N 425.554 3.935 0 50 IHAA CC[C@H](C)n1cc(C(=O)NCCc2cccc(F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 14989717 WIBIGSVOXRTAEY-SFHVURJKSA-N 441.547 3.947 0 50 IHAA O=C(Nc1nccs1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 16488899 MCPYZHRFGLHCSV-UHFFFAOYSA-N 427.551 3.504 0 50 IHAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O 16491442 AEIFZLSLRXNZES-UHFFFAOYSA-N 444.896 3.872 0 50 IHAA Cc1nc([C@H](C)N(C)C(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(C)s1 19838989 DYPVAZNPJULPQU-LBPRGKRZSA-N 428.514 3.615 0 50 IHAA O=C(c1nc2sccn2c1CN1CCCN(c2ccc(F)cc2)CC1)N1CCCCC1 20537113 UVLBBEBEOKWYOD-UHFFFAOYSA-N 441.576 3.873 0 50 IHAA COc1cccc(CN2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]2CCO)c1 104625631 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Cc1cccc(OCC(=O)NCc2cccc(CNC(=O)COc3cccc(C)c3)c2)c1 1164209 LQJDQOSIEMYRGR-UHFFFAOYSA-N 432.520 3.694 0 50 IHAA O=C1N[C@H](CC(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccc(F)c(F)c3)C2)c2ccccc21 11789776 RYXGTXZXFKJKCG-QVKFZJNVSA-N 436.462 3.936 0 50 IHAA C/C=C(\C)C(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 11791341 USVBWWPUTUMFDH-UVISKSIFSA-N 426.561 3.513 0 50 IHAA CCc1cc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)n(C)n1 12005505 HEOSPZJHDXIMMD-JOCHJYFZSA-N 442.579 3.655 0 50 IHAA CSc1cccc(NC(=O)[C@@H]2C[C@H](n3cnnn3)CN2Cc2ccc(C(C)C)cc2)c1 12213528 BHVJCWQQMOSOBT-UNMCSNQZSA-N 436.585 3.973 0 50 IHAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1cc(C)nn1C 12247242 BONYZRKDJZQWDJ-AWEZNQCLSA-N 441.557 3.752 0 50 IHAA CSCCc1[nH]c(SCC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)nc1C 12372034 GACJRCFVPPWUKA-UHFFFAOYSA-N 448.702 3.829 0 50 IHAA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([C@H](C)O)c3ccccc32)cc1 12383202 HIQQVVDOGSFVSV-GCHDEFQMSA-N 425.484 3.627 0 50 IHAA 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12056604 UXDZMEHUOXRLLH-UHFFFAOYSA-N 442.610 3.745 0 50 IHAA COc1ccc(CN2C(=O)c3cccc(N4CCN(C[C@@H]5CC=CCC5)CC4)c3C2=O)cc1 12167056 QTZGEAZGKXHCIG-HXUWFJFHSA-N 445.563 3.970 0 50 IHAA CCN(CC)C(=O)CSc1nnc(NC(=O)c2ccccc2Br)s1 12285332 WETQULIKGMIZMG-UHFFFAOYSA-N 429.365 3.513 0 50 IHAA O=C(COc1ncnc2ccccc12)N[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12387167 LMUCIMIRFBOCLN-HXUWFJFHSA-N 435.434 3.666 0 50 IHAA Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)cc1C 12407235 ATHCHAZVWVEPPU-BHDDXSALSA-N 437.515 3.723 0 50 IHAA O=C(NCCc1ccccc1)C1CCN(C2CCN(C(=O)CC3=CCCCC3)CC2)CC1 12441528 VVCCUQRVPKZXGH-UHFFFAOYSA-N 437.628 3.939 0 50 IHAA CCc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)cc1 14976855 XTGWNKDWZJHWAZ-PKTZIBPZSA-N 428.573 3.982 0 50 IHAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccc3[nH]c(C)nc3c2)C1 15063950 NRFGWDAOUJEZMA-RUZDIDTESA-N 435.524 3.908 0 50 IHAA O=C(c1cnc2scc(-c3ccccc3)n2c1=O)N1CCN(c2ccccc2F)CC1 16625387 GOAJWAROHVRADW-UHFFFAOYSA-N 434.496 3.525 0 50 IHAA O=C(O)COCC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C(F)(F)F)c1)CCC2 19635581 IGOBYABAXXXYOK-UHFFFAOYSA-N 442.415 3.548 0 50 IHAA COc1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CCc2c[nH]c4ccccc24)C3)nn1 19743764 PAHHOKKZLXQXRL-GOSISDBHSA-N 446.482 3.825 0 50 IHAA COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C 113304316 TZHRRTXGQGGNBM-SJORKVTESA-N 449.349 3.883 0 50 IHAA COc1ccc([C@H]2CCCN2C(=O)c2cc(N3CCNC3=O)ccc2Cl)c(OC)c1 170640807 KRJIAMMXFYTNPR-LJQANCHMSA-N 429.904 3.864 0 50 IHAA C[C@@H]1[C@@H](NC(=O)[C@@H](C)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)CCC[C@H]1C 229754029 GEOGMSHZSONSMG-OLMMMNRUSA-N 427.511 3.740 0 50 IHAA CCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239203404 SIFNWVZFBSLBLO-QVXDOARQSA-N 441.527 3.819 0 50 IHAA COCCn1c([C@@H](C)NC(=O)CC2(n3cccc3)CCSCC2)nc2ccccc21 252481214 CIRYZFOAXMXSDQ-GOSISDBHSA-N 426.586 3.974 0 50 IHAA CC(C)Cc1nc2cc(NC(=O)CC[C@H]3N=C(O)N(CCc4ccccc4)C3=O)ccc2[nH]1 252572377 ZDJXSFRHYNTCTD-HXUWFJFHSA-N 447.539 3.848 0 50 IHAA Cc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(F)cc5)c(CO)c4c3=O)no2)cc1C 263616690 KBEDCYWQKDZULA-UHFFFAOYSA-N 445.454 3.510 0 50 IHAA O=C(NCCn1ccnc1)[C@@H]1CC12CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2 299795786 NFJFPBYWGDUISC-XZOQPEGZSA-N 434.584 3.602 0 50 IHAA C[C@]1(c2cccc(CNC(=O)N3CCC[C@@H]3c3cccc4ccccc34)c2)NC(=O)NC1=O 1321400451 MSYXJRSWRYESBT-ATIYNZHBSA-N 442.519 3.941 0 50 IHAA COc1cccc(OCc2cc(CNS(=O)(=O)c3ccc(C(=O)O)cc3)ccc2F)c1 1875253839 FRUJXNXIZNBOLG-UHFFFAOYSA-N 445.468 3.590 0 50 IHAA Cc1cc(C)cc([C@@H](NC(=O)N[C@@H](C)Cn2ncc3ccccc3c2=O)c2cccnc2)c1 1875254520 ZOBFIRUOULNBCF-CYFREDJKSA-N 441.535 3.886 0 50 IHAA Cc1ccc(Cn2nc(C)c(C(=O)NCc3ccc(Cn4ccccc4=O)cc3)c2C)cc1 1875255313 APPZAVGQGSDLQM-UHFFFAOYSA-N 440.547 3.997 0 50 IHAA Cc1ccccc1-n1nc(-c2ccccc2)cc1NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1 1875315380 RSOIUPYFDDWNAT-XZOQPEGZSA-N 444.535 3.956 0 50 IHAA COc1cc2c(cc1/C=C1\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C1=O)OCO2 1127331 QGBTVHMHIMMSFY-WSVATBPTSA-N 431.853 3.997 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2cccc(Cl)c2)cc1 1131876 GVKJATVUCDGCDH-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA Cn1c(=O)c2c(nc(S[C@@H](c3ccccc3)c3ccc(Cl)cc3)n2C)n(C)c1=O 1171824 QAFDYJAGICFNBJ-KRWDZBQOSA-N 426.929 3.506 0 50 IHAA biogenic COc1ccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@]2(O)C(F)(F)F)cc1 4163798 IALIIKWONGTJQF-KRWDZBQOSA-N 443.219 3.959 0 50 IHAA CC(C)Cc1cc(CNC(=O)[C@@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)on1 12056318 NHKOZUOROXXAQD-MRXNPFEDSA-N 437.462 3.947 0 50 IHAA O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCCN(c2ncccn2)CC1 12711222 IZXVQVXKGMYFJS-UHFFFAOYSA-N 431.471 3.700 0 50 IHAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCC2)CN(Cc2ccccc2)C1 14750311 FZDPYUKZCXHFAD-RPWUZVMVSA-N 431.580 3.875 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239425779 VFVQIDHBAPXDDK-PYIPEPBXSA-N 441.483 3.592 0 50 IHAA O=C1NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCCC[C@H]32)C(=O)N1c1ccccc1 247636386 DRZXBJKKIOTUEP-PGRDOPGGSA-N 443.425 3.890 0 50 IHAA CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(C(N)=O)cs2)[C@@H](c2cccc(Cl)c2)C1 801412636 OOJBXDDLLVDWGW-MRXNPFEDSA-N 449.960 3.935 0 50 IHAA CCCCN1C(=O)C[C@@H](C(=O)Nc2cc(-c3n[nH]c(C)n3)ccn2)[C@@H]1c1ccc(OC)cc1 1450925040 DKXBVYSBYLGNBI-KNQAVFIVSA-N 448.527 3.512 0 50 IHAA O=C(NC1CC1)c1ccc(S(=O)(=O)NC(=O)c2ccc(C3CCCCC3)s2)cc1 1875343158 FCJGZCHBTIBWJD-UHFFFAOYSA-N 432.567 3.807 0 50 IHAA Cc1noc(C)c1C(C)(C)C(=O)N(C)CCCCN(C)C(=O)C(C)(C)c1c(C)noc1C 2325747652 ZVWZVSZOBFEXOB-UHFFFAOYSA-N 446.592 3.849 0 50 IHAA Cc1nn(C(C)C)cc1C(=O)NC1CCC(NC(=O)c2nsc3ccccc23)CC1 2325824113 POAHEMVTTOODNI-UHFFFAOYSA-N 425.558 3.853 0 50 IHAA COC(=O)c1c(NC(=O)COc2c(C)ccc(C)c2C)sc2c1[C@H](C(=O)OC)CC2 951213 KSUOEITXJCOACK-CQSZACIVSA-N 431.510 3.680 0 50 IHAA CC(=O)Nc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1 1178226 FFOQTMKAYUUZBS-HYARGMPZSA-N 443.459 3.753 0 50 IHAA Cc1cc(C(F)F)n2nc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)nc2n1 2768612 JLJSQOOGTYVSOA-UHFFFAOYSA-N 425.443 3.793 0 50 IHAA Cn1nccc1CNC(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2793128 XXMRTZUXBFGHTL-UHFFFAOYSA-N 440.838 3.794 0 50 IHAA COc1ccc(CCCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1C 2854635 YGSWOEVXVIUXIJ-UHFFFAOYSA-N 438.597 3.758 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 2858900 JTHHUZKOHFEUHM-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(F)cc3)s2)cc1OC 8601205 FGIMTCROMFLKMD-UHFFFAOYSA-N 436.530 3.796 0 50 IHAA Cc1occc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(CC(C)C)cc1)CC2 12196872 IDCOPNYQLPHMHT-GOSISDBHSA-N 435.572 3.927 0 50 IHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2ccco2)CC1 14958540 LTSJAURFGAUTBG-DEOSSOPVSA-N 448.567 3.568 0 50 IHAA CCCCOc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC 16382506 KBAACFLEFCLFFN-KRWDZBQOSA-N 441.322 3.828 0 50 IHAA Cc1ccccc1Cc1c(C(=O)N2C[C@H](C)O[C@H](C)C2)c(=O)cc(C)n1Cc1ccncc1 18057744 LVBMJMJRJOEJFV-OYRHEFFESA-N 445.563 3.749 0 50 IHAA Cc1cccc(CN2CCN([C@@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)c1 20906782 HMFMSDYAUAHEGQ-HSZRJFAPSA-N 427.539 3.972 0 50 IHAA O=C(CN1C(=O)[C@H]2C[C@H](c3ccccc3)CC[C@H]2C1=O)Nc1ccc(Br)cc1 101612303 AVXDYVWYRCSCFP-LZQZEXGQSA-N 441.325 3.957 0 50 IHAA O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1 115039082 BGGMLMAPVODXAU-UHFFFAOYSA-N 428.828 3.892 0 50 IHAA COc1cccc2sc(NC(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)nc12 225579803 ISYXAVFHASVPEE-HOTGVXAUSA-N 448.504 3.835 0 50 IHAA CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 254478419 FPDXMWHJGOCDQJ-CLAATEIOSA-N 436.633 3.927 0 50 IHAA C[C@H]1C(=O)Nc2cc(C(=O)Nc3cccc(OCc4cn5ccccc5n4)c3)ccc2N1C 426727916 RHTYHDUFOPZQRL-INIZCTEOSA-N 441.491 3.942 0 50 IHAA O=C1CCc2cc(C(=O)N3CCO[C@@H](c4ccccc4Br)C3)c(F)cc2N1 767937128 FWQPWPDHXTTWNS-GOSISDBHSA-N 433.277 3.687 0 50 IHAA COCC(=O)Nc1cc(NC(=O)c2ccc(C)c(NC(=O)C3CCCC3)c2)ccc1OC 952972881 AJSDIIXHKZQMKE-UHFFFAOYSA-N 439.512 3.970 0 50 IHAA C[C@@H](NS(=O)(=O)c1cccc(Cl)c1O)c1cc2c(cc1Br)OCCO2 1309078396 REJZUKFKKDJBPH-SECBINFHSA-N 448.722 3.619 0 50 IHAA CC1=NS(=O)(=O)NC(C)=C1CCC(=O)N[C@H](CCc1ccccc1)c1ccccc1 1875254632 XOOAOUDFGCDPNG-JOCHJYFZSA-N 425.554 3.840 0 50 IHAA O=C(CCc1c(-c2ccccc2)[nH]c2c(Cl)cccc12)NS(=O)(=O)c1cnccn1 1875351263 PMHDYWVWZRWBLE-UHFFFAOYSA-N 440.912 3.716 0 50 IHAA O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1ccc(C(=O)O)c(O)c1 2325860667 OXWIJYDNEHSCEU-UHFFFAOYSA-N 427.438 3.535 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1 2356162111 XYNOWHKGFMRNIQ-OAQYLSRUSA-N 443.975 3.812 0 50 IHAA O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 1138206 IDFMNIRKYPMWOG-UHFFFAOYSA-N 427.353 3.807 0 50 IHAA Cn1c(=O)c2c(nc(S[C@H](c3ccccc3)c3ccc(Cl)cc3)n2C)n(C)c1=O 1171825 QAFDYJAGICFNBJ-QGZVFWFLSA-N 426.929 3.506 0 50 IHAA biogenic Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(I)cc3)ccc12 1183226 KHIMZORYZJKIQV-UHFFFAOYSA-N 435.217 3.724 0 50 IHAA biogenic CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)c2cc3c(nc2Cl)CCC3)CC1 12196276 FFPWRTVEBMELNC-QGZVFWFLSA-N 434.964 3.968 0 50 IHAA COc1ccc(-n2ccnc2CN2CCc3ccc(NC(=O)[C@H]4CCCO4)cc3C2)cc1 12433648 KXTGZFMXCXPRCH-HSZRJFAPSA-N 432.524 3.557 0 50 IHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc5cccnc5c4)CC3)C2=O)cc1 14537659 BDJUYGOUPJLOJR-UHFFFAOYSA-N 444.535 3.672 0 50 IHAA COc1cccc([C@@H](C)NC(=O)c2cn(Cc3ccccc3)cc(C(=O)NC(C)C)c2=O)c1 14992918 DOBWCVQOPJFQKS-GOSISDBHSA-N 447.535 3.534 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@H](NCc1ccc(F)cc1F)CC3 15003157 WCEJHJFTYKXLCI-QGZVFWFLSA-N 438.503 3.827 0 50 IHAA COc1ccc(NC(=O)CSc2nnc(-c3cc(Cl)ccc3OC)n2C)c(OC)c1 19648209 AOUMBQVKSAUTJH-UHFFFAOYSA-N 448.932 3.892 0 50 IHAA CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2ccccc2OC)CC1 20149469 KWKYBHUBQNWOIH-UHFFFAOYSA-N 435.572 3.537 0 50 IHAA CCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccccc1 40387931 UERDYRQWTPCVPX-UHFFFAOYSA-N 439.475 3.666 0 50 IHAA Cc1ccc(C2(c3noc(CN(Cc4cccnc4)C[C@@H]4CCC(=O)N4)n3)CCCC2)cc1 55226014 GOKDCGUBYNXGAI-QFIPXVFZSA-N 445.567 3.914 0 50 IHAA COc1cc(CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc(OC)c1OC 57530798 PZDSEBNXHWGRIZ-UHFFFAOYSA-N 443.588 3.508 0 50 IHAA COc1cc(C(=O)O[C@@H]2CCN(CCCC(=O)c3ccc(F)cc3)C2)cc(OC)c1OC 71769294 HQQZFTYLAGVMLP-LJQANCHMSA-N 445.487 3.746 0 50 IHAA COC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1 225547179 FFHNARIXMAWRFO-FQEVSTJZSA-N 425.510 3.779 0 50 IHAA Cc1sc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)c(C(N)=O)c1-c1ccc(C(C)C)cc1 239415321 UEFMHVVECHMYPR-XYVMCAHJSA-N 442.537 3.763 0 50 IHAA FC(F)(F)c1cc(N2CCC[C@@H](c3ccn[nH]3)C2)nc(N2CCC[C@@H](c3ccn[nH]3)C2)n1 301994760 RYOYOKKZWBEENO-HUUCEWRRSA-N 446.481 3.710 0 50 IHAA CC(=O)N1CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2Br)CC12CCCCC2 431051353 YUJFAIMLMGOHCS-PKOBYXMFSA-N 434.378 3.882 0 50 IHAA Cc1ccc(C2(C(=O)N[C@@H]3CCN(c4ccccc4C(F)(F)F)C3=O)CCOCC2)cc1 478911155 MCVCSXFPSRXUOT-LJQANCHMSA-N 446.469 3.984 0 50 IHAA Cc1nc(COc2ccc(CN=c3[nH]nc(-c4ccc5c(c4)OCCO5)o3)cc2)cs1 1875259885 GOTCFMFYKINMMN-UHFFFAOYSA-N 436.493 3.886 0 50 IHAA Cc1nc(NC(=O)NCCCN2CCCNC2=O)sc1Cc1cccc(Cl)c1F 1875308894 GNJNVEMGXSNGAY-UHFFFAOYSA-N 439.944 3.762 0 50 IHAA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccccc1F 816156 TYGPXZKDGNLAFX-UHFFFAOYSA-N 441.455 3.556 0 50 IHAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc2c(c1)OCCO2 2800237 PVKMFEHVUSSCNW-UHFFFAOYSA-N 434.473 3.784 0 50 IHAA CCCCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9160846 CYDMBRSIICMZCO-UHFFFAOYSA-N 427.508 3.685 0 50 IHAA CC(C)n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1 9264547 CRQDZQJMMHJRQS-UHFFFAOYSA-N 427.530 3.686 0 50 IHAA COC[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccccc2)C1=O 11788043 UNYLTXSCLNMVQM-WXVAWEFUSA-N 448.563 3.610 0 50 IHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc(C)nn2C)O3)c1 12149152 ULOFATYJGCMKPP-GOSISDBHSA-N 439.899 3.569 0 50 IHAA CN(C)CC(C)(C)CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 12190808 MINXSFYRQYVDBP-UHFFFAOYSA-N 436.535 3.663 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](NCc1ccccc1C(F)(F)F)CC2 14744402 UARATEBPQGKUCI-MRXNPFEDSA-N 446.473 3.951 0 50 IHAA O=C(Cc1ccc(-c2ccccc2)cc1)N1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1 14995854 IHWCKYKITHSZCB-UHFFFAOYSA-N 443.551 3.587 0 50 IHAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)CCN2CCOCC2)cc1F 23358442 COQDMVANMGVCRH-UHFFFAOYSA-N 438.547 3.759 0 50 IHAA COC(OC)c1cc(Br)cnc1OC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 38534076 RATUHWCDWMSBMV-GFCCVEGCSA-N 431.327 3.771 0 50 IHAA in-vitro CCOC(=O)C1(c2ccccc2)CCN(CC[C@H]2CN(Cc3ccccc3)C(=O)O2)CC1 71769275 VTIPAAYQGLLXNK-QHCPKHFHSA-N 436.552 3.994 0 50 IHAA COc1cccc2c(C)c(C(=O)Nc3cnc(N4CCOCC4)c(Br)c3)oc12 225602042 YSMISKRKGMDSRJ-UHFFFAOYSA-N 446.301 3.996 0 50 IHAA O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)Nc2ccccc2Br)CC1 238881552 ASVPTQBYZJLOTK-SHTZXODSSA-N 441.329 3.999 0 50 IHAA CC[C@H](C)NC(=O)CSC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1C[C@H]1CCCO1 253418745 JYAZHQYTOWSNMI-MUUPJYMSSA-N 435.977 3.706 0 50 IHAA COc1ccc(N(C)S(=O)(=O)c2ccc(OC[C@@H]3CCOC3)c(F)c2)cc1Cl 466971802 WSAULOUCAITWAO-CYBMUJFWSA-N 429.897 3.728 0 50 IHAA C[C@]1(C(=O)Nc2ccc(=O)n(Cc3ccccc3)c2)CCCN(C(=O)c2ccccc2)C1 741906764 HSJVSYSFBKAQRG-SANMLTNESA-N 429.520 3.778 0 50 IHAA Cc1nc(O)c(NC(=O)NCc2ccc(-n3ccnc3C)c(F)c2)cc1Br 1857530173 UWZCFTDIAZQSON-UHFFFAOYSA-N 434.269 3.813 0 50 IHAA COc1ccc([C@@H](CO)NC(=O)c2cnc(N[C@@H](C)c3cccnc3)c(Cl)c2)cc1 1875255931 GDAAHZPMWKUKBQ-VBKZILBWSA-N 426.904 3.775 0 50 IHAA C=CC(=O)N1CCC(C(=O)N[C@@H]2CCCc3cc(NC(=O)OC(C)(C)C)ccc32)CC1 1875365548 XNWNBNUHYREENQ-HXUWFJFHSA-N 427.545 3.952 0 50 IHAA CCn1c(=O)c(C)nc2cc(C(=O)N(CCn3ccnc3)Cc3cccc(Cl)c3)ccc21 2325747528 CGNPEKURFVNHDO-UHFFFAOYSA-N 449.942 3.917 0 50 IHAA O=C(CCC(=O)c1cc(Br)cs1)NCC(=O)Nc1cccc2ncccc12 2325823711 BIXSTWWBWVCMAN-UHFFFAOYSA-N 446.326 3.777 0 50 IHAA Cn1ncc(C(=O)NC[C@H]2[C@H]3CCC[C@H]2N(C(=O)OC(C)(C)C)C3)c1Cc1ccccc1 2325825075 CQQAPDMWZLMNSP-IRFCIJBXSA-N 438.572 3.776 0 50 IHAA CC(C)(NC(=O)Cc1csc(N2CCCNC2=O)n1)c1ccc(C(F)(F)F)cc1 2325851934 NHZOLQAWPAFVKO-UHFFFAOYSA-N 426.464 3.676 0 50 IHAA Cc1ccc(Cl)cc1N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccccc1 878975 PLDVPIOLOATXPG-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3cccnc3)c2N1 9411096 FDISIYUGWSPMCE-AEFFLSMTSA-N 431.418 3.877 0 50 IHAA O=C(CCc1ccncc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 11665521 PBNZLJCGJAGAEG-MHZLTWQESA-N 447.623 3.901 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN([C@@H](C)Cc2ccccc2F)CC1 12713912 ZMJXNZYOPGNTRY-SFHVURJKSA-N 444.547 3.685 0 50 IHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(Cc1ccoc1)CC2 14745886 RDDZWDMVCCCZFB-UHFFFAOYSA-N 441.535 3.602 0 50 IHAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccncc1)CC2 14746864 APAOMHGBZJAQLR-UHFFFAOYSA-N 449.599 3.754 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)NC[C@@H]4CCCO4)c(C)c23)c1 14992519 NIYGDLGEALZNHG-KRWDZBQOSA-N 426.542 3.572 0 50 IHAA COc1ccc(/C=C\C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1Br 30860427 PKQFJHXTPSVQKS-OQFOIZHKSA-N 445.313 3.582 0 50 IHAA COc1ccc([C@H](NCC2(OC)CCOCC2)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1 170606851 PGZCZZJPYAIFMH-RTWAWAEBSA-N 434.577 3.921 0 50 IHAA COc1ccc(Br)c(NC(=O)NCc2ccccc2CN2CCC[C@@H]2CO)c1 170609711 IMQKRNKITVAVOY-QGZVFWFLSA-N 448.361 3.736 0 50 IHAA COc1ccc(S(=O)(=O)NCC(C)(C)CCCC(OC)OC)cc1Br 170618787 LTBXIZDJEYDASE-UHFFFAOYSA-N 438.384 3.551 0 50 IHAA C[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)C(=O)c1ccccc1 239439056 ZJKKXFCDMACDCE-SCMHALIYSA-N 441.483 3.672 0 50 IHAA COc1cccc2c1ccn2CCC(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(O)=N2 252536988 KBLILLDKTZXCRK-HXUWFJFHSA-N 432.480 3.885 0 50 IHAA C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)cc2)C[C@@H](C)O1 1775976060 IOIITVSPLJTVJZ-MXKXFIQMSA-N 448.972 3.880 0 50 IHAA O=C(c1cncc(F)c1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857705096 SMGRBDVCNAGFRN-JOCHJYFZSA-N 439.531 3.849 0 50 IHAA COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2sccc2n1CC(F)(F)F 2325851121 PRKBARYMWBMHFY-ZDUSSCGKSA-N 428.407 3.918 0 50 IHAA CS(=O)(=O)Nc1ccc(C(=O)COC(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)cc1 2325873761 SHNGGDYQRCZKHY-UHFFFAOYSA-N 449.488 3.641 0 50 IHAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1Cl 790947 UPMJROWJSGHOIJ-UHFFFAOYSA-N 431.901 3.862 0 50 IHAA COc1cccc(-c2cn(-c3ccc(CCN4CCC(O)CC4)cc3)c3ncnc(N)c23)c1 1488120 WUPXZZWTHIZICK-UHFFFAOYSA-N 443.551 3.678 0 50 IHAA in-vitro Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)C1CC1 12056312 DRXMWFAJLLGVDP-UHFFFAOYSA-N 429.473 3.616 0 50 IHAA Cc1cc(-n2cccn2)ccc1CN1CCC[C@H](CNC(=O)c2n[nH]c3ccccc23)C1 12207818 QMTKKZSNUDKKBB-LJQANCHMSA-N 428.540 3.699 0 50 IHAA CN(C)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1 12373496 YKWDURHXOUWVID-UHFFFAOYSA-N 435.503 3.818 0 50 IHAA O=C(/C=C/c1ccccn1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12460209 NZQAOCZAKUJUQD-JZILDOMLSA-N 445.607 3.982 0 50 IHAA COc1ccccc1C[C@H](C)N1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C 14743467 IYXZZHQRBUXBDN-FQEVSTJZSA-N 435.568 3.598 0 50 IHAA COc1cc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)c2ccccc2n1 55383927 IYMSHHGPROEBOX-OAQYLSRUSA-N 430.552 3.670 0 50 IHAA Cc1nc(NCCNC(=O)c2c(-c3ccccc3Cl)noc2C)cc(N2CCCC2)n1 65365188 JQPQPZDKNWMRBW-UHFFFAOYSA-N 440.935 3.844 0 50 IHAA O=C(COC(=O)c1cncc(OCC(F)F)c1)Nc1ccc(Br)cc1Cl 170616602 UJBHMHYFQJLJCC-UHFFFAOYSA-N 449.635 3.937 0 50 IHAA COc1ccccc1-c1nn(C)cc1C(=O)OC1CCN(c2ccc(Cl)cn2)CC1 170637612 KFCOSDVCPVPUNX-UHFFFAOYSA-N 426.904 3.970 0 50 IHAA C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(N3CCC3=O)cc2)cc1 225611567 NUBHLZOTGRIMDS-HDICACEKSA-N 435.524 3.844 0 50 IHAA CCc1cc2c3c(c1)C(CN1CCN(c4ccccc4OC)CC1)=CC(C)(C)N3C(=O)C2=O 334161192 WFDWKLOVNVTNLL-UHFFFAOYSA-N 445.563 3.785 0 50 IHAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N[C@@H](C)CN2CCc3ccccc3C2)s1 821877060 IXXCYUCGOQDCDJ-AWEZNQCLSA-N 431.583 3.745 0 50 IHAA O=C(Nc1cccc(Cn2cccnc2=O)c1)N[C@@H]1c2ccccc2CC[C@@H]1n1ccnc1 1875253149 PJCFAGLIAIZFFE-XZOQPEGZSA-N 440.507 3.538 0 50 IHAA C=CC(=O)N(C)c1ccc(C(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC23CCCC3)cc1 1875374042 YNYNCIRVDXCRKD-GOSISDBHSA-N 427.545 3.887 0 50 IHAA CCc1nnc(N(C)[C@@H]2CCCSC2)n1CCc1ccc(OCC(F)(F)F)nc1 2325842706 GGGHGUQCOKWKHU-OAHLLOKOSA-N 429.512 3.751 0 50 IHAA Cc1ccoc1C(=O)N=[S@](C)(=O)C1CCN(C(=O)[C@H](C)Sc2ccccc2)CC1 2332239065 VFPPPPFOZCHBMS-GUNSETOZSA-N 434.583 3.998 0 50 IHAA COC(=O)c1c(C(=O)OC)c2cc(-c3cccc(OC)c3)ncn2c1C(=O)c1ccccc1 632507 KDICNEOLWIHZOH-UHFFFAOYSA-N 444.443 3.814 0 50 IHAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 802387 AGVQYXIXWDQINK-UHFFFAOYSA-N 445.500 3.523 0 50 IHAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC1CCCC1 821316 LWTXKHYYFAQALR-UHFFFAOYSA-N 437.359 3.703 0 50 IHAA O=C1C[C@@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(SC(F)F)cc1 916846 YICWZNQWROIGLS-GOSISDBHSA-N 433.480 3.582 0 50 IHAA COc1ccc(-n2c3c(cc(C(=O)NCCc4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1 1149072 AZFFXRZMMCJRRD-UHFFFAOYSA-N 444.531 3.974 0 50 IHAA O=C(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccn(COc2ccc(F)cc2F)n1 2786547 GHXDMHVVYPWHPD-UHFFFAOYSA-N 444.829 3.743 0 50 IHAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 3099377 WPFPJSLPNDMJTI-NVQXNPDNSA-N 442.515 3.983 0 50 IHAA Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)cc1C 4195492 ATHCHAZVWVEPPU-BHIFYINESA-N 437.515 3.723 0 50 IHAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@H](C)c2ccc3cc(OC)ccc3c2)c1=O 11783606 FTPCQGTZCJQKRP-QGZVFWFLSA-N 449.551 3.907 0 50 IHAA Cc1ccccc1CC(=O)N(CCN(C)C)C[C@H]1CCCN(Cc2ccccc2F)C1 11817348 YJUVHWDWVOGHQW-QFIPXVFZSA-N 425.592 3.979 0 50 IHAA COc1ccc2[nH]cc(CCn3c(C)c4c(=O)n(-c5ccc(F)cc5)[nH]c4cc3=O)c2c1 12408264 QNPATKBDQPKYEP-UHFFFAOYSA-N 432.455 3.661 0 50 IHAA C[C@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 12639708 KJXSCSFXAYSUQS-OKILXGFUSA-N 432.933 3.698 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CC(C)(C)OC)cnc2n1C[C@H]1CCCO1 14541544 FPKYYQSNHKMHRU-RHSMWYFYSA-N 446.548 3.576 0 50 IHAA COCCN(Cc1cccn1-c1ncccn1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 14957761 MKOQGZNQWLAWEK-JOCHJYFZSA-N 445.611 3.595 0 50 IHAA O=C1CCCCN1c1ccc(C(=O)N2CCOC[C@H]2c2nc(-c3cccs3)no2)cc1 225661517 RGEMUUOJHANYFP-KRWDZBQOSA-N 438.509 3.529 0 50 IHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 227032142 CZLNOORALBDGNW-WFEDQXDTSA-N 429.303 3.829 0 50 IHAA Cc1ccc(C)c(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccccc2)c1 239025627 BXAVQEOUINVEDR-PYSZQBSGSA-N 426.516 3.961 0 50 IHAA CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@@H](C)Cc1ccc(C(F)(F)F)cc1 465873401 JCERKGLNIFZKLS-XOBRGWDASA-N 446.473 3.774 0 50 IHAA Cc1c(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)nnn1-c1cccc2ncccc12 731331152 LYBKJOPYKSWPFY-UHFFFAOYSA-N 430.859 3.610 0 50 IHAA CCN1C(=O)C[C@@H](c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)[C@@H]1c1cccc(C)c1 904540185 WBBUTKSNWXQUEV-QUCCMNQESA-N 425.510 3.526 0 50 IHAA COC(=O)CCCC(=O)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857689081 YWQWZPYZEWHAFN-QFIPXVFZSA-N 430.589 3.818 0 50 IHAA CN(C)CCN1C(=O)CC[C@H]1CCn1ccnc1-c1nc(-c2ccc(F)cc2)cs1 1857696177 QDIUVFBFABGUSH-SFHVURJKSA-N 427.549 3.755 0 50 IHAA Cc1ccc2cc(C(=O)N(C)CC3(NC(=O)[C@H]4Cc5cc(C)c(C)cc5O4)CC3)ccc2n1 2325828376 FSIICXNHABQNCK-XMMPIXPASA-N 443.547 3.885 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1 1142658 NZLFHQMRMKHUPC-UHFFFAOYSA-N 440.477 3.837 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)cc1 1157412 VKRHCYROFVQHSM-QHCPKHFHSA-N 446.528 3.579 0 50 IHAA aggregator COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)c(OC)c1 1173976 BPIKGIUZVRHLAW-UHFFFAOYSA-N 425.304 3.602 0 50 IHAA O=C(N[C@@H](CCn1cncn1)c1ccccc1)c1cn(Cc2cccc3ccccc23)nn1 11774236 OOYLENJFFLPPCD-QHCPKHFHSA-N 437.507 3.633 0 50 IHAA CN(C)CCN(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C(=O)C1CCCCC1 12004671 IBMPREIJCLCQPS-UHFFFAOYSA-N 426.561 3.500 0 50 IHAA Cc1nc(C)n(CC(=O)NC[C@@H]2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)n1 12021348 GQKGEJVIHCGXLL-IBGZPJMESA-N 446.429 3.580 0 50 IHAA O=C([C@@H]1CC12CCN(Cc1nc3ccccc3[nH]1)CC2)N1CCN(c2ccccc2)CC1 12027622 RKDAELYGSVPCEA-NRFANRHFSA-N 429.568 3.514 0 50 IHAA C[C@@]1(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)NC(=O)N(Cc2ccsc2)C1=O 12042394 RSTDJSUCDATTSP-NRFANRHFSA-N 449.935 3.904 0 50 IHAA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)c3csc(C(C)=O)c3)C2)cc1OC 12057172 ULVXRMJLXKLAQP-LJQANCHMSA-N 430.570 3.747 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCCc1ccc(F)cc1)CC3 12247817 MTZVDOYWHWAHRH-SFHVURJKSA-N 434.540 3.730 0 50 IHAA CC(C)n1cc(C(=O)NCC2CCCCC2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1 12451448 HNEMQLSRTAJKKZ-UHFFFAOYSA-N 435.568 3.938 0 50 IHAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(Br)c1 15016231 XULDUBFFUOOUDJ-GOSISDBHSA-N 431.286 3.829 0 50 IHAA Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 15671202 ZBCMRZKGPHYHJD-UHFFFAOYSA-N 433.478 3.757 0 50 IHAA CCC(=O)c1ccc(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 20419352 RZBKZNYVDFDGCS-HXUWFJFHSA-N 436.474 3.860 0 50 IHAA O=C(Cc1ccc(Br)cc1)N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 169754157 PXDMIUWNWMJROQ-GOSISDBHSA-N 443.320 3.916 0 50 IHAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCCn1c(S)nnc1C1CC1 170636085 QSIWLSNFONXKSG-NYYJTOMGSA-N 439.423 3.684 0 50 IHAA Cn1nccc1C1C[C@@H]2CC[C@H](C1)N2c1cnn(-c2ccc(F)cc2F)c(=O)c1Cl 225779194 IQALWTRNIDFLLT-LQDVMPOASA-N 431.874 3.813 0 50 IHAA Cc1c(C)[n+]([O-])c([C@H](C2CCCCC2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587086 BYGGGGYCALORCC-HXUWFJFHSA-N 440.540 3.903 0 50 IHAA CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1 390834967 XWHFAMPRUKSDRK-FKBYEOEOSA-N 447.583 3.535 0 50 IHAA O=C([C@@H]1C[C@@H]1c1ccc2ccccc2c1)N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 494067091 UZLFHWHVWJORQE-TWJOJJKGSA-N 439.559 3.893 0 50 IHAA Cc1ccccc1-c1cccc(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)c1 952982777 CIXGNLPZOLKDJQ-UHFFFAOYSA-N 441.597 3.541 0 50 IHAA CC[C@]1(C(=O)N2CCC(CO)CC2)C[C@H]2CC[C@@H]1N2c1nccc(-c2ccc(C)nc2C)n1 1704338428 UWBVKOPCBBVCGZ-SEIBCYHCSA-N 449.599 3.524 0 50 IHAA O=C(CC1c2ccccc2Oc2ccccc21)NS(=O)(=O)c1cccc(-c2nnco2)c1 1875264530 OCOAJHDFEYZNGI-UHFFFAOYSA-N 447.472 3.869 0 50 IHAA CN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)C(=O)N[C@H]1CCc2cc(F)c(F)c(F)c21 1875334092 XRLFZCYDYRSECF-WDUKFBBWSA-N 435.494 3.549 0 50 IHAA CCc1ccc(CN2C[C@H](C(=O)N3CCC4(CC3)OCCc3ccsc34)CC2=O)cc1 2356162404 JIVMWRODYMDBSS-OAQYLSRUSA-N 438.593 3.750 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(C)cc2)cc1 1161397 YMAKVKCWQCCOKL-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 1190826 YFQFAGOHQUXXGD-XDHOZWIPSA-N 430.416 3.523 0 50 IHAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)N[C@@H]2CCc3ccccc32)c1 11769059 GZWRZQYKXCYAHH-HSZRJFAPSA-N 434.536 3.892 0 50 IHAA O=C1N[C@H](C(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)CS1 14976405 HOSVQSPIRCQMHW-ICSRJNTNSA-N 445.548 3.737 0 50 IHAA COC(=O)c1sc2nc(CN3CCSCC3)ccc2c1NC(=O)c1cccs1 15005814 KBAZARSUGVMXRD-UHFFFAOYSA-N 433.580 3.946 0 50 IHAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)ccc1OCc1ccccc1 15015793 AJJMFTLTBNQRAY-GOSISDBHSA-N 447.354 3.994 0 50 IHAA CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1 19644871 OWPVXKILWPBWIN-UHFFFAOYSA-N 446.550 3.859 0 50 IHAA COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(C)C)cc2)CN1Cc1ccccc1Cl 20776930 LZIHNVMTDLPJJO-VWNXMTODSA-N 444.019 3.959 0 50 IHAA CC(C)N(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1 71769315 DFDUDRITYNZCLP-UHFFFAOYSA-N 429.948 3.662 0 50 IHAA COCc1ccc(C(=O)OC2CCN(CCOc3cccc(Br)c3)CC2)o1 170617226 SRWOQFGNQOPNQW-UHFFFAOYSA-N 438.318 3.889 0 50 IHAA CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 248381694 UTHLGSOXEIDBAC-IYWMVGAKSA-N 426.394 3.684 0 50 IHAA CC[C@H](C)[C@H](NC(=O)CC[C@H]1N=C(O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 252506987 WEXKBKYARZFHRP-DLVCFXQMSA-N 433.512 3.876 0 50 IHAA COCCOc1ccc(CNc2ccc(CN3CCN(C)CC3)c(Br)c2)cc1 253428068 GRRNXZRWVIZZHF-UHFFFAOYSA-N 448.405 3.834 0 50 IHAA CCOc1cccc(CNC(=O)[C@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)c1 263615288 BPNDSAGSCPWSAX-IBGZPJMESA-N 433.556 3.540 0 50 IHAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(N2CCOCC2)cn1 880727088 FNUNTUUGQYLFTC-AJHHTPGJSA-N 434.378 3.981 0 50 IHAA CCOc1ccc(C(=O)CCC(=O)N2C[C@H](O)[C@H](Cc3ccnc4ccccc34)C2)cc1C 1704280469 YIPGLZKNTPVAFD-BWKNWUBXSA-N 446.547 3.967 0 50 IHAA Cc1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@@H](N)CCO3)C2)nn1-c1ccc(Cl)cc1Cl 1775988795 IZXSUURWSZMAFV-UVFQYZLESA-N 437.371 3.846 0 50 IHAA NC(=O)c1ccc(COC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c3c2CCC3)cc1 1875252511 VAHZUWOJERLZMG-UHFFFAOYSA-N 429.398 3.836 0 50 IHAA Cc1ccc(Cn2nc(C)c(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)c2C)cc1 815216 UNCCUULBGZIOOM-UHFFFAOYSA-N 425.443 3.793 0 50 IHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc(OC)c1OC 862837 HQKPOPNVDVQWDE-SFHVURJKSA-N 431.876 3.632 0 50 IHAA COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 885114 MAGGRXCIVSGWCY-UHFFFAOYSA-N 440.521 3.533 0 50 IHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccncc3)n2)cc1 890763 IRXVQAVRHSXENX-UHFFFAOYSA-N 434.443 3.975 0 50 IHAA CCCCc1nnc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)s1 1903580 SRNDCYVUIKOJDO-SFHVURJKSA-N 434.521 3.727 0 50 IHAA CSCC[C@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2064709 WHUSFAGRYYWFAT-MRXNPFEDSA-N 433.327 3.806 0 50 IHAA CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3 2399279 CUAXKFDJWTWMAL-UHFFFAOYSA-N 443.550 3.816 0 50 IHAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2466312 HZROMVZXCYRKQU-UHFFFAOYSA-N 445.324 3.616 0 50 IHAA COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1 2875572 AQDNOJGXYVSOGB-NSHDSACASA-N 445.324 3.573 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2cc3ccccc3o2)CC1 11933182 ANCLOIUOWUZSSR-UHFFFAOYSA-N 438.524 3.861 0 50 IHAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cccnc2)CC3)c1 12097626 UYJXWMFHOROHQH-HSZRJFAPSA-N 446.599 3.865 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2ccccc2OC)C1 12315211 CRAYZZDQYFDMKW-NRFANRHFSA-N 439.600 3.620 0 50 IHAA CCCN1CCC(NC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1 12436286 RXGSHNDSNGRITL-UHFFFAOYSA-N 436.600 3.729 0 50 IHAA Cc1ncc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)s1 19743439 WCJOOHYFODBGKB-UHFFFAOYSA-N 425.558 3.893 0 50 IHAA CN(C)C(=O)c1ccc(N2CCC(NCCN3CCC[C@@H](c4ccccc4)C3)CC2)cc1 23362990 PZZWJVCJTUNSNF-XMMPIXPASA-N 434.628 3.826 0 50 IHAA Cc1nc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc(-n2cnc(C)c2C)n1 82230468 AXDQQFACVAQQPY-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)cc1 169772964 XHVFKUOMJZCVLJ-LBPRGKRZSA-N 443.301 3.716 0 50 IHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCCN21 227058704 FLDJJCYEBBLJOE-MANSERQUSA-N 428.410 3.541 0 50 IHAA O=S(=O)(NC[C@H](c1ccc(F)cc1F)N1CCCC1)c1ccc(Br)cc1 238950185 WWWJSGIZGWSKTM-GOSISDBHSA-N 445.329 3.843 0 50 IHAA CCO[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccccc1 252516602 UZWVKMVWWQKSCP-XMSQKQJNSA-N 430.570 3.757 0 50 IHAA CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(C(N)=O)cs2)[C@H](c2cccc(Cl)c2)C1 801412635 OOJBXDDLLVDWGW-INIZCTEOSA-N 449.960 3.935 0 50 IHAA CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1 1775953459 LYVJDLHFTGYNAV-UHFFFAOYSA-N 431.544 3.569 0 50 IHAA CN1C[C@@H]2CCCN(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)[C@@H]2C1 1875308880 FFXBOMZXPLFPKQ-WMZHIEFXSA-N 433.531 3.914 0 50 IHAA CC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@H]3C2(F)F)CC[C@@H]1N=c1[nH]c2cc(F)ccc2o1 1875336320 CLVPUVJGSGMMSK-WACCWTLOSA-N 433.474 3.965 0 50 IHAA Cc1c(NC(=O)NC[C@H](C)c2ccncc2Br)nnn1Cc1ccccc1F 1875337411 ZDQNCOFBMVHVDG-LBPRGKRZSA-N 447.312 3.857 0 50 IHAA Cc1c(C(=O)N2CCCC[C@H]2CCNC(=O)c2cnc3[nH]nnc3c2)ccc2ccccc12 1875361024 OWFFUXVAIAVXIZ-IBGZPJMESA-N 442.523 3.629 0 50 IHAA O=C(N=c1cc(-c2ccc(Br)s2)[nH][nH]1)c1ccc2c(c1)nc(O)n2C1CC1 2325826804 NBYHSIGUTPDSIX-UHFFFAOYSA-N 444.314 3.965 0 50 IHAA COC(=O)c1cc2oc(C(=O)N(C)CC(=O)NC(c3ccccc3)c3ccccc3)cc2[nH]1 2325850588 CFAUYPLNQJRVBN-UHFFFAOYSA-N 445.475 3.525 0 50 IHAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(OC)cc2OC)cc1 862589 GEVFSCXMJQZUHK-FQEVSTJZSA-N 427.526 3.534 0 50 IHAA CCOC(=O)C1=C(CSc2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 1422489 CERHCYKACCXTPT-LJQANCHMSA-N 430.457 3.518 0 50 IHAA O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)NC1c2ccccc2Oc2ccccc21 2386604 UCGUJYWDGWXJFG-IBGZPJMESA-N 446.459 3.768 0 50 IHAA biogenic,in-vitro CCN(CC)CCCNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12 2770550 RUILJKZWAOKPIB-UHFFFAOYSA-N 431.487 3.804 0 50 IHAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 11697678 WMTRFVMJLGEOPA-UHFFFAOYSA-N 443.433 3.988 0 50 IHAA CN(Cc1nccs1)C(=O)C1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1 11878197 YMCSFQNBVWZABQ-UHFFFAOYSA-N 439.585 3.624 0 50 IHAA O=C(NC[C@@H]1CCC2(CCN(Cc3cnn(-c4ccc(F)cc4)c3)CC2)O1)c1ccco1 12159446 MWCZYGPDCLHHEP-NRFANRHFSA-N 438.503 3.548 0 50 IHAA O=C(NCCc1ccccn1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12307788 DVIZUCMBVLJQPV-UHFFFAOYSA-N 427.552 3.603 0 50 IHAA COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1 12713767 OHMNFWZFICRQPH-UHFFFAOYSA-N 448.523 3.777 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 13124051 CICXRXAEOQOGEH-XJKSGUPXSA-N 438.479 3.885 0 50 IHAA CCOC(=O)C[C@H]1COCCN1Cc1cn(-c2ccccc2)nc1-c1cccc(OC)c1 14980868 TVVNYXCCCZGYHJ-QFIPXVFZSA-N 435.524 3.702 0 50 IHAA COc1ccc2c(c1)Oc1cc(OP(=O)(O)O)ccc1[C@]21OC(=O)c2ccccc21 15020133 QWBZNOKUBXSLRE-OAQYLSRUSA-N 426.317 3.735 0 50 IHAA in-vitro COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCn2cncn2)c(F)c1 15077287 DSDAZGVCRYLSRP-DEOSSOPVSA-N 433.487 3.862 0 50 IHAA COc1ccccc1-n1cc(CN2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)cn1 23375393 HJWNOPFCNPOCJM-DEOSSOPVSA-N 431.584 3.668 0 50 IHAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cn(Cc3ccccc3)cc(C(=O)NC3CC3)c2=O)C1 101768550 YKCHECPVQHMVEG-CCLHPLFOSA-N 447.579 3.830 0 50 IHAA O=C(CCCc1nnc(-c2ccccc2)o1)N[C@@H](CO)c1ccccc1OC(F)(F)F 225438748 ZEFKSAYMXLPJBQ-INIZCTEOSA-N 435.402 3.808 0 50 IHAA Cc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccccc2)c(C)c1 239415263 UBRRSJSTZHOYAV-MAMHMVEESA-N 426.516 3.961 0 50 IHAA Cc1ccc(-c2nn3ccn(Cc4nc(-c5ccc(Cl)cc5)no4)c(=O)c3c2CO)cc1 263615604 DEIBLLWQAYTXJB-UHFFFAOYSA-N 447.882 3.715 0 50 IHAA CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1 1250228067 AVIWDYSJSPOOAR-LSDHHAIUSA-N 429.952 3.814 0 50 IHAA in-vitro Cc1nc([C@H](NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)c2ccccc2OC(F)(F)F)no1 1875258037 VFVOOCCDQOPLIE-UZCIPKQKSA-N 449.385 3.711 0 50 IHAA O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCO[C@@H](c2cccc3ccccc23)C1 1875308148 SAUHZDCVXGBTTB-XMMPIXPASA-N 425.488 3.664 0 50 IHAA CCC(C)(C)C(=O)N=[S@@]1(=O)CCCN(C(=O)C[C@@H]2OCc3cc(Cl)ccc32)CC1 1875392434 BQYMFYOEDWDXLF-RBSBEOHCSA-N 440.993 3.965 0 50 IHAA COc1cc(OC)cc(C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1 893163 KOGVMZFOQVRTKW-UHFFFAOYSA-N 444.531 3.820 0 50 IHAA O=C(CSc1nc2ccccc2nc1SCC(=O)N1CCCCC1)N1CCCCC1 969099 PBEHOHKOBWOEDJ-UHFFFAOYSA-N 444.626 3.839 0 50 IHAA CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)NCc3ccc4c(c3)OCO4)c12 2838138 JLGBLLRHWGBZGO-UHFFFAOYSA-N 432.398 3.994 0 50 IHAA CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=O)cc1 8609335 YOJCNWWIGZCZPV-UHFFFAOYSA-N 438.480 3.553 0 50 IHAA c1ccc(-c2nc3c(c(N4CCN(Cc5ccc6c(c5)OCCO6)CC4)n2)CCC3)cc1 11949860 ROFDKJCRNJJGAQ-UHFFFAOYSA-N 428.536 3.726 0 50 IHAA CN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccccc1C(F)(F)F)CC2 14539977 VMJMXRGKNQRGLW-UHFFFAOYSA-N 432.446 3.529 0 50 IHAA Cn1c(SCC(=O)N2CCCCC2)nnc1-c1cccc(NC(=O)c2ccccc2)c1 16293494 YBMLLFGJJQKPOT-UHFFFAOYSA-N 435.553 3.839 0 50 IHAA CC(C)S(=O)(=O)c1ncc(CN(C)CCc2ccccc2)n1CCc1ccccc1 20235679 MKGIYYMETAUMGA-UHFFFAOYSA-N 425.598 3.982 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226990369 VARQVJBNNLKMKN-YTFSRNRJSA-N 448.450 3.894 0 50 IHAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 245255827 LLBZQKWRWQTAFY-WGSAOQKQSA-N 439.581 3.612 0 50 IHAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2C=CC=NN21 254402834 KQSZOQSYWIEUIS-JBXUNAHCSA-N 447.494 3.951 0 50 IHAA O=C(NCCn1cnc2ccccc21)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 463477623 YVKXIJUINAJWTH-FQEVSTJZSA-N 433.339 3.533 0 50 IHAA COc1ccc(CCN(Cc2cccc(Cl)c2)C(=O)[C@H]2CCCN(C(N)=O)C2)cc1 952989382 UZBSWRARYILLQW-IBGZPJMESA-N 429.948 3.711 0 50 IHAA N[C@@H]1CCO[C@@H]([C@@H]2CCCN(C(=O)c3nn(-c4cccc(Cl)c4F)c4c3CCC4)C2)C1 1775988789 ISBOCBLBHGOZHY-STXHMFSFSA-N 446.954 3.512 0 50 IHAA O=C(NCc1csc(CCc2ccccc2)n1)Nc1cccc(Cn2cccnc2=O)c1 1875264120 SDLZVAFTCMLFBG-UHFFFAOYSA-N 445.548 3.855 0 50 IHAA O=C1NCC2(CCN(C(=O)N[C@H](Cc3ccccc3)C(F)(F)F)CC2)Oc2ccccc21 1875334667 YJVMVOVBEZFIIA-LJQANCHMSA-N 447.457 3.527 0 50 IHAA COC(=O)c1c(NC(=O)Nc2ccc(OCc3cnccn3)cc2)c2ccccc2n1C 1875351394 UPIPDSWDDWLWQT-UHFFFAOYSA-N 431.452 3.978 0 50 IHAA CNc1cncc(C(=O)N2CC[C@H]([C@H]3CCCCN3C(=O)c3ccc4cccnc4c3)C2)c1 1875359653 LSPOTNOFOBIORP-GBXCKJPGSA-N 443.551 3.829 0 50 IHAA CC(C)c1noc2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C4(O)COC4)cc3)c12 2325731510 GZVXHCJMYHVBKE-UHFFFAOYSA-N 430.464 3.878 0 50 IHAA NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Br)sc2c1CCCC2 1158167 VITVGUFEQBHRPG-UHFFFAOYSA-N 438.372 3.615 0 50 IHAA COc1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1 1212565 SFHNFLCODACMLF-UHFFFAOYSA-N 439.737 3.839 0 50 IHAA COc1ccc([C@H]2OC(=O)N(Cc3ccc4c(c3)OCO4)[C@@]2(O)c2ccc(OC)cc2)cc1 1427012 HMJFZFRRRYKMCS-ILBGXUMGSA-N 449.459 3.971 0 50 IHAA O=C(NCCCNC(=O)c1cccc(Br)c1)c1cccc(Br)c1 2779361 MLCWMRPIXZHWCG-UHFFFAOYSA-N 440.135 3.762 0 50 IHAA O=C1CN(C(=O)CN2CCCCC2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 2847223 FHZJDXDBFOGDKB-JOCHJYFZSA-N 442.357 3.805 0 50 IHAA CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 11870214 OCNRSMIPKHIBCQ-PMACEKPBSA-N 448.441 3.683 0 50 IHAA COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CNC2CC(C)(C)CC(C)(C)C2)c1 11873040 YKUJGBPURCQIGT-QFIPXVFZSA-N 448.648 3.586 0 50 IHAA C[C@@H](COc1ccccc1)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 12089892 MEOXHABTLFAPBN-SFHVURJKSA-N 448.523 3.969 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc3nonc23)CC1)c1ccccc1 15073463 UZAWSSGBJXUBMP-HSZRJFAPSA-N 446.511 3.583 0 50 IHAA COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)c1 20608144 VRMACXGJIJYJLK-HXPMCKFVSA-N 433.302 3.837 0 50 IHAA C[C@@H]1CN(c2ccc(NC(=O)C3(c4cccc(Br)c4)CC(=O)C3)cc2)CCO1 225808616 UQMHLKAVCSCLJT-OAHLLOKOSA-N 443.341 3.914 0 50 IHAA O=C(N[C@@H]1CC(=O)N([C@H]2C[C@H]2c2ccccc2)C1)c1ccc(-c2noc(C(F)F)n2)cc1 499867199 ZQZRVNQWCWAWCK-SQNIBIBYSA-N 438.434 3.561 0 50 IHAA O=C1CCc2cc(C(=O)N3CCO[C@H](c4ccccc4Br)C3)c(F)cc2N1 767937129 FWQPWPDHXTTWNS-SFHVURJKSA-N 433.277 3.687 0 50 IHAA O=C(O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)CC12CCOCC2 1800411422 JSLNYMLVBIMSFH-ZDUSSCGKSA-N 425.325 3.678 0 50 IHAA COc1ccc(Nc2nc(C(=O)N3CCNC(=O)[C@H]3c3ccc(F)cc3C)cs2)cc1 2325738616 UINMWFOLXWXQKZ-LJQANCHMSA-N 440.500 3.656 0 50 IHAA O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N[C@@H](CO)[C@H](O)c1ccccn1 2325860718 QONPWMRBSGWYJS-SIKLNZKXSA-N 446.334 3.885 0 50 IHAA C[C@@](Cc1ccc(F)cc1)(NC(=O)c1cc2sc(Br)cc2[nH]1)C(=O)O 2325876328 RFIZLTUHOJMBHN-KRWDZBQOSA-N 425.279 3.947 0 50 IHAA CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F 687403 BFMDLVQXAPNBKG-UHFFFAOYSA-N 447.923 3.751 0 50 IHAA O=C(Nc1cccc(F)c1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 1177455 QTDGTJPWOOPQQU-UHFFFAOYSA-N 427.295 3.625 0 50 IHAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c1 2389045 DSJWWYGLZBFEEN-CQSZACIVSA-N 442.796 3.849 0 50 IHAA COc1ccc(CNC(=O)C2CCN(C(=O)N3C[C@H](C)Oc4ccc(C)cc43)CC2)cc1 8588545 JJFAYMRJHIYWLJ-SFHVURJKSA-N 437.540 3.739 0 50 IHAA O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccc(N2CCOCC2)c(Cl)c1 9192498 WOKWIWODKBUIHA-UHFFFAOYSA-N 429.933 3.693 0 50 IHAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N(C)Cc2nccs2)C3)c1 11881692 GUIBWOCTEGFOLX-CQSZACIVSA-N 440.550 3.564 0 50 IHAA CC1=C(CCN2CCc3nnc([C@@H](C)NC(=O)C4CCOCC4)n3CC2)C(C)(C)CCC1 12165637 ZHRZWKHLMZVDQX-LJQANCHMSA-N 443.636 3.657 0 50 IHAA C[C@H](Cc1ccccn1)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 12308910 ZJPHCDVVXQMDHZ-QGZVFWFLSA-N 433.512 3.527 0 50 IHAA Cc1cc(O)c(C2=NCCS[C@H](c3cccc(I)c3)C2)c(=O)o1 13757321 BJFZKJOBDPGZIS-HNNXBMFYSA-N 441.290 3.926 0 50 IHAA C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 13949345 OXRROBCRJPJVIQ-HUUCEWRRSA-N 426.535 3.578 0 50 IHAA CN(C)CC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2c(F)cccc2F)CC1 15002975 GYOHOSITGKQTFK-DEOSSOPVSA-N 447.545 3.947 0 50 IHAA O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 101328067 VFZGYPZJSIBRAD-KODHJQJWSA-N 438.277 3.980 0 50 IHAA COc1ccc([C@H]2CC(c3ccccc3[N+](=O)[O-])=NN2C(=O)CCCC(=O)O)cc1OC 252482489 DGUKYWRUTQONJW-GOSISDBHSA-N 441.440 3.545 0 50 IHAA CN(Cc1ncc(-c2cccc(Br)c2)o1)[C@H]1CCCC[C@H]1S(C)(=O)=O 252675846 VGPMBGLFJOPDLY-DOTOQJQBSA-N 427.364 3.892 0 50 IHAA O=C(c1onc2ncccc12)N1CCC2(CCc3c(O)nc(-c4ccccc4)nc32)CC1 1857734246 GKEYHQNSJRFNON-UHFFFAOYSA-N 427.464 3.506 0 50 IHAA O=C(Nc1cccc2c1[C@H]1CC[C@H]2O1)N1CCN(Cc2nc(O)c3ccccc3n2)CC1 1875257781 HTAODWAAGNVWQE-WOJBJXKFSA-N 431.496 3.591 0 50 IHAA Cc1ccc(C2(CNC(=O)NCc3cc4c(cc3OC(F)F)OCO4)CCOCC2)cc1 2325737779 FUDQOLFDKZZVCN-UHFFFAOYSA-N 448.466 3.873 0 50 IHAA CCOc1c(Cl)cc(CNc2ccc(CN3CCN(C)C(=O)C3)cc2F)cc1OC 2325742318 KCPXSFIMWNBOMY-UHFFFAOYSA-N 435.927 3.773 0 50 IHAA CCOC(=O)C1(NC(=O)Cc2c[nH]c3c(Br)cccc23)Cc2ccccc2C1 2325853081 COIACKHCESJNLT-UHFFFAOYSA-N 441.325 3.690 0 50 IHAA CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1 602413 CJRNHKSLHHWUAB-UHFFFAOYSA-N 432.444 3.797 0 50 IHAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 9310523 CRQFEECLVFPIJZ-BFQRBYDTSA-N 448.519 3.603 0 50 IHAA CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NCc2nc(-c3ccccc3)cs2)c1=O 11882278 SWSVJMICMCYWOZ-HNNXBMFYSA-N 438.553 3.623 0 50 IHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)C2CCOCC2)O3)c1 11974685 TUWIHTLWIYQRTH-IBGZPJMESA-N 429.900 3.640 0 50 IHAA CC(=O)Nc1cc(C(=O)NC2Cc3ccccc3C2)cc2ncn(CCc3ccccn3)c12 12242751 YWCRDGUTSAZXMO-UHFFFAOYSA-N 439.519 3.530 0 50 IHAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cccc(F)c2)c1=O 12283534 SMRDPUADRPASSF-UHFFFAOYSA-N 427.520 3.761 0 50 IHAA CN(C[C@H](O)COc1cccc(CNCCCOc2cccnc2)c1)C1CCCCC1 12435858 PMQIVVUKUHJRLP-QHCPKHFHSA-N 427.589 3.645 0 50 IHAA CNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2Cl)c1=O 14992076 HLAZSUQSDQAKJY-MRXNPFEDSA-N 437.927 3.595 0 50 IHAA Cn1ccc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)n1 20602606 MTZSXAHLRSIYAA-UHFFFAOYSA-N 434.359 3.616 0 50 IHAA COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137719433 XDXJZBUCGIEITE-YTFSRNRJSA-N 442.471 3.520 0 50 IHAA COc1ccc(C)cc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 169621128 PLZGJEYLBSWNFU-QHCPKHFHSA-N 428.492 3.965 0 50 IHAA O=C(c1ccc2[nH]ccc2c1)N1CCC2(CC1)NC(c1ccc(Br)cc1)=NO2 169755048 WQRAWCUFZHZMKN-UHFFFAOYSA-N 439.313 3.844 0 50 IHAA COC(=O)c1c(Br)cc(Br)c(NC(=O)c2cc(C)no2)c1C 170617633 BWMWVWGJZZEDCM-UHFFFAOYSA-N 432.068 3.855 0 50 IHAA CCOCCCN1CC[C@H](NCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)[C@@H](C)C1 221892709 CCMPERODMHCLKH-AVRDEDQJSA-N 448.007 3.943 0 50 IHAA C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 229305024 YESPYEMTMVMGDU-MXTNKPTQSA-N 432.536 3.551 0 50 IHAA COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c21 253412310 QOWICSNJSUKTKG-SFHVURJKSA-N 432.428 3.616 0 50 IHAA biogenic Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)CCSCC2)o1 1776111635 IKUUGWWWZCVIGJ-AWEZNQCLSA-N 427.526 3.562 0 50 IHAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3cc(O)ccc3O)nc2-c2ccc(OC)cc2)o1 1857526762 XFDNYRBEZNWWFP-UHFFFAOYSA-N 436.420 3.636 0 50 IHAA NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 1875257650 KRVXEXAELBNAOW-AWDZXFJFSA-N 444.522 3.550 0 50 IHAA Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)NC(=O)c3ccsc3)c(Cl)c2)cc1 1875327320 VEKJVONMVGYZCB-UHFFFAOYSA-N 448.953 3.759 0 50 IHAA C[C@@H](c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325820358 QKUCOPNPVLFFBV-OWQGQXMQSA-N 427.975 3.670 0 50 IHAA COc1ccc(-c2n[nH]cc2C(=O)NCCc2ccc(OC)c(Br)c2)cc1F 2325822524 AGQRNGRKRVHCHO-UHFFFAOYSA-N 448.292 3.968 0 50 IHAA CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)o2)cc1 653671 QPFAWZZMIDBGTK-IBGZPJMESA-N 430.354 3.678 0 50 IHAA COc1ccc(C(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 1058703 TYXCBPBRGJTDII-HXUWFJFHSA-N 438.553 3.926 0 50 IHAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)c1 1182908 RBTMIWFUHPIPNA-UHFFFAOYSA-N 425.466 3.676 0 50 IHAA CCN(CC)CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C(=O)OC)CCC2 3000381 NHDMOPJRQRZZLL-UHFFFAOYSA-N 429.542 3.556 0 50 IHAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(N2CCOCC2)cc1 9354819 JNGOHCPHUWWLQE-UHFFFAOYSA-N 443.503 3.691 0 50 IHAA O=C(c1cc(C2CC2)n[nH]1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 11664633 PIXRCOIQWFPHRD-XMMPIXPASA-N 448.611 3.788 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cccc(F)c2)CC1)c1ccccc1 11775809 XMMJMZKRTHFSMD-QFIPXVFZSA-N 436.487 3.826 0 50 IHAA COc1cc(CN(Cc2cccnc2)C(=O)c2cncs2)ccc1O[C@H]1CCOC1 11880154 RVWWTIKCPULSDZ-SFHVURJKSA-N 425.510 3.557 0 50 IHAA O=C(Cc1cccc2ccccc12)NC[C@@H]1CCC2(CCN(C(=O)c3ccoc3)CC2)O1 11963381 CWRSHBYORQBMAC-QFIPXVFZSA-N 432.520 3.946 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)CC1 12205401 VRYYVPUKSRARCY-QFIPXVFZSA-N 435.524 3.701 0 50 IHAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCC3=CCCCC3)cc2Cl)CC1 12453855 PAYMZZCNAPPVDO-UHFFFAOYSA-N 440.993 3.763 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)N1CCN(c2ccccn2)CC1 12576130 SIURJFLJIDPLBI-HXUWFJFHSA-N 445.567 3.544 0 50 IHAA Cn1c(=O)n(C)c2cc(CNC(=O)c3ccc4oc(Cc5ccccc5)nc4c3)ccc21 12759478 NSKKRSDWEJUJKA-UHFFFAOYSA-N 426.476 3.539 0 50 IHAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CC12CCN(C(=O)COc1ccccc1)CC2 14881353 PWXRIFRCMOGUKY-QFIPXVFZSA-N 430.508 3.519 0 50 IHAA COc1ccc(-c2nc(CN3CCN(C(=O)c4ccccc4OC)CC3)c(C)o2)cc1C 20235924 BICSDQRZABBHTA-UHFFFAOYSA-N 435.524 3.934 0 50 IHAA CN1CCC(N2CCC(CN(Cc3ccncc3)C(=O)/C=C/c3cccs3)CC2)CC1 23340282 SZYSPHXJQSDWKP-SNAWJCMRSA-N 438.641 3.991 0 50 IHAA CCO[C@@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)N2CCC(CCCN(C)C)CC2)C1(C)C 170602337 OKPPBAKHGVAMOK-NTKDMRAZSA-N 439.641 3.665 0 50 IHAA C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@@H]1C[C@H](C(=O)OC(C)(C)C)C[C@@H]1O 225743446 DRYPBXVOCZPFQD-MRHIQRDNSA-N 432.344 3.606 0 50 IHAA O=S(=O)(NC[C@H](c1ccccc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 252484075 FNLYWTHYKONOMT-XMMPIXPASA-N 439.556 3.668 0 50 IHAA CC(=O)N1CCc2cc(C(=O)N3CCC[C@@H](NC(=O)c4ccc5ccccc5c4)C3)ccc21 446638514 ODFDOHLMTHFYOY-XMMPIXPASA-N 441.531 3.783 0 50 IHAA C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)c1cc2ccccc2s1 463207833 VOSVWKQLAWMJQI-PXNSSMCTSA-N 437.565 3.732 0 50 IHAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N(C)[C@@H]3C[C@@H]4CC(=O)N(C)C[C@@H]4C3)c2c1 1529172817 PIDRXZCJKKITAL-HSALFYBXSA-N 428.536 3.934 0 50 IHAA COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1CC(=O)Nc2ccccc21 1875257396 ISFOLNORTIJLNH-BTYIYWSLSA-N 439.512 3.503 0 50 IHAA C[C@H](NC(=O)Cc1ccc(-n2cnnn2)cc1)c1ccc(-c2ccc(N(C)C)cc2)cc1 2325735533 LYKMADGDWSGJSM-SFHVURJKSA-N 426.524 3.815 0 50 IHAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 1145920 QVDGEJKTYHFDFP-OAHLLOKOSA-N 434.370 3.613 0 50 IHAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 1145922 QVDGEJKTYHFDFP-HNNXBMFYSA-N 434.370 3.613 0 50 IHAA COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1 1442523 FXLLGOWOOJQUAU-NRFANRHFSA-N 446.532 3.621 0 50 IHAA CCOC(=O)C[C@H](NC(=O)c1cc2cccc(OC)c2oc1=O)c1ccccc1Cl 2696550 PQHHAUBCWXPDQM-KRWDZBQOSA-N 429.856 3.879 0 50 IHAA CC[C@H](C)NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 2962619 VWSZQOZCIIIWEG-AWEZNQCLSA-N 425.348 3.559 0 50 IHAA CC(C)Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccco1 7459632 OENGFJUVMDQNRD-UHFFFAOYSA-N 425.558 3.635 0 50 IHAA CC[C@H](C)NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3 8593554 CWZZEVUFJNDCNL-ZDUSSCGKSA-N 445.972 3.661 0 50 IHAA Cc1cc(C(=O)N2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)n(C)n1 11873254 GPYAPSPWVHPELJ-UHFFFAOYSA-N 444.963 3.738 0 50 IHAA COc1cc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)cc(OC)c1OC 12863581 VZWYDYAZCVNPAO-UHFFFAOYSA-N 432.904 3.857 0 50 IHAA CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 13949188 RUWBFJZXXNFKJE-CALCHBBNSA-N 436.599 3.716 0 50 IHAA CC(C)(C)c1ccc(OCn2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)n2)cc1 13960033 YJRVJCNVCJLEMZ-FQEVSTJZSA-N 442.413 3.638 0 50 IHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 14748272 DCNVGDCKXQJUES-UHFFFAOYSA-N 437.540 3.523 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(CC[C@H](C)c2ccc(C)o2)CC3)CC1 14888966 KMAWVUVNRLVUOA-GHTZIAJQSA-N 445.604 3.921 0 50 IHAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 225617236 AERZNFQRFULWTE-VQHPVUNQSA-N 438.311 3.672 0 50 IHAA CSCC[C@@H](NC(=O)CCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C 252533180 GERAOCZJKBYOKV-HXUWFJFHSA-N 449.580 3.674 0 50 IHAA C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257357613 PBLXVDNSLUFVHF-WETFJVHLSA-N 446.628 3.944 0 50 IHAA CC1(C)[C@@H](c2ccccc2)CCN1C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccn1 1476532285 RTLGVCVQKXHACY-LJQANCHMSA-N 428.558 3.666 0 50 IHAA O=C(O)[C@H]1CN(Cc2ccc(OCCCCN3CCCCC3)cc2)CC12CCOCC2 1857688185 WSVUDBVXVFLNAQ-HSZRJFAPSA-N 430.589 3.645 0 50 IHAA Cc1ccc(N2C(=O)CN(c3ccc(C(C)(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 1875265436 RQZUGVMZJIVAKX-FGZHOGPDSA-N 426.582 3.620 0 50 IHAA Cc1cc(NC(=O)C(=O)N[C@@H](C)c2csc3ccccc23)ccc1N1CCN(C)CC1 2325722317 MXNLPULXQHCAJA-KRWDZBQOSA-N 436.581 3.777 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)cc1 842375 NTDQZLQYBLSSGI-UHFFFAOYSA-N 438.328 3.959 0 50 IHAA COc1cc(OC)cc(C(=O)N(C(=O)c2cc(OC)cc(OC)c2)c2ncccc2C)c1 898038 ZVYIUITXUMHLIO-UHFFFAOYSA-N 436.464 3.912 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@@H]1c1cc(OC)ccc1OC 1084436 BBTKHNUVFOYLIX-OAQYLSRUSA-N 438.505 3.664 0 50 IHAA CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NCCC)c2c1 6238498 COWBMUCUHWRRNA-UHFFFAOYSA-N 426.542 3.515 0 50 IHAA CCN1CCC[C@H]1CN(CC1CCN(CCOC)CC1)C(=O)c1ccc(SC)cc1 11879516 SSOHCYMHPQRYCT-QFIPXVFZSA-N 433.662 3.693 0 50 IHAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)C[C@H]2COCCO2)cc1F 12430548 KSWBXIXIVUNVSZ-FQEVSTJZSA-N 425.504 3.843 0 50 IHAA CN(C[C@@H](O)c1ccccc1)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 12442097 ARDLAHZBIVYOJL-GOSISDBHSA-N 433.430 3.804 0 50 IHAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCCC[C@H]1c1cccnc1 12448489 TYMAPNGKKOWPQC-QFIPXVFZSA-N 430.468 3.597 0 50 IHAA COc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCC(=O)NCCc1ccccc1 13914888 ZPWJEGWVFOUTHS-RCCKNPSSSA-N 428.488 3.926 0 50 IHAA CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NC(c1ccccc1)c1ccccc1)C2 14745810 KFHUBWNBPIYNCH-QFIPXVFZSA-N 444.579 3.612 0 50 IHAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccc(OC)nc2OC)CC1 14973794 XFEDOTSMPGBAMR-UHFFFAOYSA-N 440.540 3.907 0 50 IHAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19579629 IFODFYIUJILHFE-UHFFFAOYSA-N 439.899 3.990 0 50 IHAA COc1ccccc1[C@@H]1CN(CCNC(=O)CCc2c(C)n[nH]c2C)Cc2ccccc2O1 19739652 SHYOVLMUAOMFJO-VWLOTQADSA-N 448.567 3.720 0 50 IHAA CC1(c2cc(N3CCN(c4cc(C(F)(F)F)nc(-c5cccnc5)n4)CC3)[nH]n2)CC1 225814421 FDHRUZQIECPXMN-UHFFFAOYSA-N 429.450 3.659 0 50 IHAA COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2C(C)=CCC(=O)[C@@]21C 252490461 KUCNSNKUGFEHJF-LITAZIQHSA-N 440.536 3.953 0 50 IHAA CS(=O)(=O)c1ccc(N2CCC[C@@H]2[C@H]2CCCc3ccccc32)c(S(C)(=O)=O)c1 252676233 WLCYLHFBMBHPAQ-VQTJNVASSA-N 433.595 3.583 0 50 IHAA CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@H]3CC4(CC(=O)[C@]3(C)[C@H]21)OCCO4 253499947 RUQBPCMPFRJFIH-ZZELSQNKSA-N 432.557 3.698 0 50 IHAA biogenic Cc1cc(C)cc([C@H](NC(=O)N[C@@H](C)Cn2ncc3ccccc3c2=O)c2cccnc2)c1 1875254523 ZOBFIRUOULNBCF-YADARESESA-N 441.535 3.886 0 50 IHAA CCn1c(=O)c2ccccc2n2c(CN([C@H]3CCc4ccccc43)[C@H](C)COC)nnc12 1875341011 CFFBDEIBOHQLCR-UTKZUKDTSA-N 431.540 3.589 0 50 IHAA CC(=O)c1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 1137537 ZJQYDXQIUBZPOW-UHFFFAOYSA-N 448.850 3.966 0 50 IHAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2Br)c1 1162033 VORWTVIRPHCTOP-GOSISDBHSA-N 446.301 3.733 0 50 IHAA COc1ccccc1CN(C)Cc1ccc(OC)c(OC[C@H](O)CN2CCCCC2)c1 11773806 SRUOPUKLBAPADQ-JOCHJYFZSA-N 428.573 3.561 0 50 IHAA O=C(Cc1ccccc1)N1CCC2(CC[C@H](CNC(=O)C3(c4ccccc4)CC3)O2)CC1 12156679 XOOFUISTHIMJFZ-HSZRJFAPSA-N 432.564 3.617 0 50 IHAA CN(CCc1ccccn1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12320380 HKRNYYBZKMMDBO-UHFFFAOYSA-N 430.552 3.835 0 50 IHAA CN(CCN1CCCC1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12464352 XVGJVVBIXOMHPF-UHFFFAOYSA-N 435.612 3.940 0 50 IHAA COCCNc1ncnc2sc(C(=O)NCc3cccc(OC(F)(F)F)c3)c(C)c12 14964840 WUGPEELYWKDDTD-UHFFFAOYSA-N 440.447 3.887 0 50 IHAA O=c1/c(=C\c2cccnc2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 16213254 UGHXOBDGPHXBON-WVWKGNOCSA-N 427.554 3.775 0 50 IHAA CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1 16475263 FOJMJBGHXNOINM-UHFFFAOYSA-N 428.219 3.848 0 50 IHAA COCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c([nH]c3ccccc32)c1=O 16942851 XXMJBFIKGAXZSH-UHFFFAOYSA-N 444.463 3.533 0 50 IHAA CC(C)[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1 223234143 ANPPRFOQZKGNFW-JOCHJYFZSA-N 432.528 3.742 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230019739 DMTOWFDANFMRDL-YTFSRNRJSA-N 442.471 3.914 0 50 IHAA COC(=O)c1cn(C[C@H](c2ccccc2OC)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263587841 LXCNZDSWQVQEAV-GOSISDBHSA-N 442.475 3.785 0 50 IHAA O=C([C@@H]1CSC(c2ccccc2O)=N1)N1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@H]21 849131032 TXYQKYYLEXXXKS-HMWDHGCWSA-N 447.604 3.623 0 50 IHAA CC(=O)N[C@H](C(=O)N[C@H](C)CCOCc1ccccc1)c1cccc(Br)c1 1436599624 RBSBZTQLZCKGLZ-QRWLVFNGSA-N 433.346 3.738 0 50 IHAA CC[C@]1(C(=O)NC(C)C)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1cc(-c2cnc(C)o2)ccc1C 1704359611 VLHFCXARMLQZJV-JZWVFAODSA-N 445.585 3.805 0 50 IHAA COCCn1nc(C)c(CN(C)C(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)c1C 1875252353 XLQPNBAQGIAGOG-UHFFFAOYSA-N 439.560 3.911 0 50 IHAA CCOc1ccc(Br)cc1S(=O)(=O)N1CCc2cc(OC)c(OC)cc21 2325741793 ASHURGOKFUAUEI-UHFFFAOYSA-N 442.331 3.616 0 50 IHAA Cc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)cc1 637429 UMFZEJUSGZNWDB-UHFFFAOYSA-N 434.565 3.667 0 50 IHAA CCOC(=O)c1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 951581 RGTZOXLEPYPPPP-ZDUSSCGKSA-N 440.521 3.674 0 50 IHAA CCN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc(C)cc1 1076882 KYMNYUMQAYQYEL-UHFFFAOYSA-N 429.311 3.546 0 50 IHAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 1091371 OBXZXHFSTBKDDH-ZCOIRKDISA-N 437.451 3.555 0 50 IHAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NC3CCCC3)c21 12182289 XHQQRKGMZNLMHX-UHFFFAOYSA-N 426.542 3.838 0 50 IHAA COc1ccc2c(c1)Oc1cc(OP(=O)(O)O)ccc1[C@@]21OC(=O)c2ccccc21 15020131 QWBZNOKUBXSLRE-NRFANRHFSA-N 426.317 3.735 0 50 IHAA in-vitro Cn1cc(S(=O)(=O)N(c2cccc(N3CCCC3)c2)C2CCCCCC2)cc1C(N)=O 170617415 NOYJPYZUBLMGOO-UHFFFAOYSA-N 444.601 3.642 0 50 IHAA C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 229276584 QKZNKWQSIGMSFR-AISVETHESA-N 443.613 3.997 0 50 IHAA CCOc1cc(/C=C/C(=O)N2CC[C@H]3[C@H](CCN3C(=O)OC(C)(C)C)C2)ccc1OC 253418444 PEUSVDUPPNJAEP-MWGMDKCCSA-N 430.545 3.965 0 50 IHAA Cc1nc(O)c(C(=O)N2CCC[C@@H](n3ccc(C(F)(F)F)n3)C2)cc1Br 427895643 OIRGTUUGGMZEGF-SNVBAGLBSA-N 433.228 3.551 0 50 IHAA Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1CN[C@@H]1CC(=O)N([C@@H]2C[C@H]2C)C1 742392797 SEAWFGJAQPXGPJ-JDSLSITLSA-N 426.870 3.952 0 50 IHAA Cc1nccn1C[C@H](C)CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 1875256948 JZSOWTWDTMTTTN-MRXNPFEDSA-N 448.493 3.714 0 50 IHAA C[C@H]1CCc2c(sc3nc(CN4CCCN(c5cncc(F)c5)CC4)nc(N)c23)C1 2325721746 HXIJZAKDCHUZAL-AWEZNQCLSA-N 426.565 3.645 0 50 IHAA Cc1ccc([C@](C)(CO)NC(=O)Nc2c(C3CC3)n(C)n(-c3ccccc3)c2=O)cc1C 2325860886 XZUOQJAASOLAOR-VWLOTQADSA-N 434.540 3.699 0 50 IHAA CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(N2CCOCC2)cc1 949617 QFPNBSCZYAZJSW-UHFFFAOYSA-N 435.480 3.778 0 50 IHAA Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 1156482 IXKDZPGIUCCMFJ-UHFFFAOYSA-N 437.359 3.797 0 50 IHAA O=C(CN1C(=O)c2ccc(Br)cc2C1=O)OCc1c(F)cccc1Cl 2850650 QYOMUYOLVMXEIV-UHFFFAOYSA-N 426.625 3.581 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2cn(C)c3ccccc3c2=O)C1 11816656 DXGPCMBZUAQAHF-MHZLTWQESA-N 446.547 3.875 0 50 IHAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)CCC(C)C)CC2 11870457 PHCONQOYBBNQJO-RPWUZVMVSA-N 435.568 3.878 0 50 IHAA COc1cccc(C[C@@]2(C3CCN(Cc4ccc(C)c(C)c4)CC3)NC(=O)N(C)C2=O)c1 12054545 UDZWPYSCNGHVOX-SANMLTNESA-N 435.568 3.687 0 50 IHAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C(=O)/C=C/c1c[nH]cn1)CC2 12151305 CXQKTCXPUBPLQF-UVIRAJKCSA-N 432.568 3.680 0 50 IHAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1Br 13660483 BCNFFQFPLVKUHU-UHFFFAOYSA-N 443.706 3.936 0 50 IHAA COc1cc(CN2C(=O)CC[C@@H]3CN(C/C=C/c4ccco4)CC[C@@H]32)cc(OC)c1OC 14995752 PTEOULBJSBSHCX-CMVQJDTNSA-N 440.540 3.832 0 50 IHAA Cc1ncsc1CCC(=O)N1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)CC1 15002935 RMDIAWAGXBIIKQ-UHFFFAOYSA-N 425.476 3.664 0 50 IHAA CC(C)S(=O)(=O)c1ncc(CN(C)[C@H](C)c2nccs2)n1CCc1ccccc1 15065796 ZMPCGHVJUHKGBU-QGZVFWFLSA-N 432.615 3.957 0 50 IHAA COCCOC1CCN(Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)CC1 15077711 DGAJEZYZAKUBMA-UHFFFAOYSA-N 449.551 3.955 0 50 IHAA O=C(CC[C@@H]1CCCN(Cc2cccc3nonc23)C1)N1CCN(Cc2ccccc2)CC1 19220790 GVOUYCIGQFWZQD-QFIPXVFZSA-N 447.583 3.559 0 50 IHAA O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)NCCCN1CCOCC1 20029138 CUOJOGJOQCRFBM-LJQANCHMSA-N 447.373 3.515 0 50 IHAA CC(C)(CC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)CC(=O)c1ccccc1 225657142 HIDGUSXZRGTOOB-UHFFFAOYSA-N 427.932 3.904 0 50 IHAA CCc1cc(N2CCC(NC(=O)c3ccccc3-c3nc(C(C)(C)C)no3)CC2)ncn1 480960822 SROCGEMHKNYEBC-UHFFFAOYSA-N 434.544 3.785 0 50 IHAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3ccc(O)cc3O)nc2-c2ccc(OC)cc2)o1 1857526232 DFTFPSCCUXWAEW-UHFFFAOYSA-N 436.420 3.636 0 50 IHAA Cc1ccccc1NC(=O)N1CCn2c(Cc3cccc(Br)c3)nnc2C1 1875336500 GOPJTAVUYYXJAY-UHFFFAOYSA-N 426.318 3.988 0 50 IHAA C[C@H]1CN(S(=O)(=O)[C@@H]2CCc3cc(Br)ccc3C2)CCN1c1ccccc1 1875354969 WCFUKGATEJCDSM-HRAATJIYSA-N 449.414 3.847 0 50 IHAA CCc1ccccc1C(=O)N=S1(=O)C[C@H]2C[C@@H](CN(C(=O)[C@H]3CCOC(C)(C)C3)C2)C1 1875392789 UONMHJYNLBSMEW-BJLQDIEVSA-N 446.613 3.541 0 50 IHAA COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 854187 JASMOZCTLZYRTB-UHFFFAOYSA-N 442.493 3.766 0 50 IHAA CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1ccc(OC)cc1 1062613 ZNVYXIMWESEJEK-UHFFFAOYSA-N 428.489 3.602 0 50 IHAA O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 1135026 URUUYAGDQCROSQ-UHFFFAOYSA-N 427.353 3.711 0 50 IHAA CCCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OCC 2508912 FQTLMFZJHFYGTP-ZHZULCJRSA-N 437.521 3.562 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3OC)cc2)cc1 2860704 JIUZAIOJHLKGDX-UHFFFAOYSA-N 442.493 3.522 0 50 IHAA CN(C)CCNC(=O)c1ccc(OC2CCN(CCCC(F)(F)F)CC2)c(Cl)c1 12581461 MIBGVRUDQARNOO-UHFFFAOYSA-N 435.918 3.817 0 50 IHAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CCCn2cncn2)CC1 15065424 MBDYXGKRYSOGLU-UHFFFAOYSA-N 446.599 3.703 0 50 IHAA O=C(NCCCN1CCC[C@@H](O)C1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 15071197 TXBWSESRNHQLBR-LJQANCHMSA-N 427.932 3.649 0 50 IHAA O=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3)c1cc(Br)cs1 17095732 GFMLHIRNEDRFGN-UHFFFAOYSA-N 428.358 3.817 0 50 IHAA Cc1cccc(NC(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1 19743937 FYHNUJZFJUWNJX-NRFANRHFSA-N 435.572 3.763 0 50 IHAA COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)c1 20608142 VRMACXGJIJYJLK-BUXKBTBVSA-N 433.302 3.837 0 50 IHAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3N3CCCN23)cc1 101895272 OXUAIQLLSKQZEX-GUDVDZBRSA-N 432.307 3.538 0 50 IHAA COC(=O)C[C@H](c1ccc(OCCc2ccccc2)cc1)c1c(O)n2ccccc2nc1=O 205977048 KLZPYQQZRLGSLE-OAQYLSRUSA-N 444.487 3.717 0 50 IHAA C[C@H]1CC[C@H](C(=O)OCc2cc(Br)ccc2COC(=O)[C@H]2CC[C@@H](C)O2)O1 252500078 SMVFDYNPKAIUFG-JGTCGTHISA-N 441.318 3.671 0 50 IHAA Cc1cc(C(=O)N[C@H]2CN(C(=O)[C@H](C)Oc3cccc(Cl)c3)C[C@H]2C)n(C(C)(C)C)n1 2325829909 WBOSZAWWYIMXKY-ALKREAHSSA-N 446.979 3.644 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)c2ccccc2)cc1 1166367 NMQYTXYQBSYVFT-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA COc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(Br)c1 1200386 CRWTYXLQYVTTOM-QGZVFWFLSA-N 432.343 3.889 0 50 IHAA COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@@H]3C2=O)cc1 1221203 HIQQVVDOGSFVSV-FUCONIRXSA-N 425.484 3.627 0 50 IHAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OS(C)(=O)=O 2813470 DNEHRMRYPPZQFG-UHFFFAOYSA-N 440.930 3.531 0 50 IHAA CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1 3635186 PWJQFTBYRJJKDM-YKUCYRFJSA-N 439.467 3.721 0 50 IHAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)NCCCc4cccnc4)C3)nc(C)c2c1 12034257 ZTYGWTKHVBYVNP-HXUWFJFHSA-N 433.556 3.697 0 50 IHAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)Cn2nc(Cl)ccc2=O)C1 12387346 NNSLAENTDWIPPU-FQEVSTJZSA-N 435.911 3.685 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)CCc2cnn(C)c2)CC1 12584688 JOIAXHYGBNDIFI-VWLOTQADSA-N 438.616 3.581 0 50 IHAA COC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14746396 LXCJTLBVFSXFPN-OAQYLSRUSA-N 435.568 3.563 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCc2c(C)nn(C)c2C)C1 14967991 LNLLVGPPCAHSKR-DEOSSOPVSA-N 429.536 3.523 0 50 IHAA COc1ccc(CCc2nnc(CCC(=O)N[C@@H]3CCCN(Cc4ccccc4)C3)o2)cc1 15070765 URBJKBFUIDOMTJ-JOCHJYFZSA-N 448.567 3.577 0 50 IHAA Cn1cc(CN2CCc3c(cc(-c4cccc(Cl)c4)c(=O)n3Cc3cccnc3)C2)cn1 20599921 LXPDUZQVVYXOBE-UHFFFAOYSA-N 445.954 3.904 0 50 IHAA O=C1C[C@@H](N(Cc2ccco2)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccc(F)cc1 100167029 HCMGRINMJOJQMR-LJQANCHMSA-N 425.391 3.924 0 50 IHAA O=C(NC1CC1)c1ccc(NC(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)cc1 109720737 VJCDGLYVDNSDEI-UHFFFAOYSA-N 433.365 3.570 0 50 IHAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)NCc3nc(-c4ccncc4)cs3)C2)c1 110505211 GXJJCPKPNJEQFR-IBGZPJMESA-N 434.565 3.991 0 50 IHAA CCCNC(=O)Nc1ccc(CC(=O)NC[C@H](Cc2cccc3ccccc23)C(=O)O)cc1 486394852 AHJDJJCEZPBZEA-NRFANRHFSA-N 447.535 3.974 0 50 IHAA O=C(N[C@H](c1ccccc1)[C@H]1CCOC1)C(=O)N1CC(Cc2ccccc2C(F)(F)F)C1 1875257691 JKLRBYSNPLEIPK-PZJWPPBQSA-N 446.469 3.600 0 50 IHAA C=CC(=O)N1CCC[C@@H](C(=O)N2CCC(F)(c3ccccc3OC(F)(F)F)CC2)C1 1875372041 URTUNNPZYBASOB-OAHLLOKOSA-N 428.426 3.797 0 50 IHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)n1 711926 BKOGBKDHUHZLJF-LFYBBSHMSA-N 426.473 3.685 0 50 IHAA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc(F)c1 815858 GULPSNSQPAGHGP-UHFFFAOYSA-N 441.455 3.556 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2cccc(Cl)c2)cc1 1150031 WNJQEPBOFWFQHW-UHFFFAOYSA-N 432.929 3.749 0 50 IHAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)ccc1OCc1ccccc1 1159920 KITAAHNSAHPHCQ-SFHVURJKSA-N 431.286 3.829 0 50 IHAA Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3cccs3)N4)nc21 2802457 YUUSYKXMQBOZFY-MFKMUULPSA-N 445.434 3.596 0 50 IHAA CCOC(=O)c1c(NC(=O)CCn2cnc3ccccc3c2=O)sc2c1CCCC2 2840994 CVYANVHSNRLLGG-UHFFFAOYSA-N 425.510 3.542 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@@H](C)c2nccs2)n1CCCc1ccccc1 12206679 MXWCKCHXLUVODN-KRWDZBQOSA-N 432.615 3.959 0 50 IHAA Cc1cc(C)cc(OCC(=O)N[C@@H]2CCCC[C@H]2NC(=O)COc2cc(C)cc(C)c2)c1 12289633 DDCYIMUBXHIZFE-DNQXCXABSA-N 438.568 3.922 0 50 IHAA CCCn1c2ccccc2c2nnc(SCC(=O)N[C@H](C(=O)OC)c3ccccc3)nc21 12411486 FZKDBJZKCGIXKS-IBGZPJMESA-N 449.536 3.512 0 50 IHAA O=C(CCC1CCN(C(=O)c2cccc(F)c2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12718984 TVCORYFCJYUHEX-XMMPIXPASA-N 437.559 3.849 0 50 IHAA CCN1C(=O)N(CCc2ccccc2)C2(CCN([C@@H](C)Cc3cccc(OC)c3)CC2)C1=O 14532030 BBAMZVRCQXOCHA-NRFANRHFSA-N 449.595 3.988 0 50 IHAA CC(=O)Nc1ccc(CN2CCc3c(c(C(=O)NC4CCCC4)nn3CC(C)C)C2)cc1 14743721 BPSNVDBRWLQESR-UHFFFAOYSA-N 437.588 3.728 0 50 IHAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCC[C@@H](c4ccncn4)C3)cc2)c1 14955798 BSCCSJLHIDRYDB-LJQANCHMSA-N 431.492 3.745 0 50 IHAA COc1ccc(CNC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)cc1 15003332 JDNUSGYDYYXASI-UHFFFAOYSA-N 437.540 3.528 0 50 IHAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccco2)cc1 15746808 DCJBHPYHCVREJA-LDADJPATSA-N 448.431 3.595 0 50 IHAA OCC[C@H]1CN(Cc2ccc(CN3CCCCC3)s2)CCN1CCc1ccccc1 20920968 VNIUHFTZAXUMOW-QHCPKHFHSA-N 427.658 3.845 0 50 IHAA CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)[C@@H]1c1ccccc1 36358283 ZBOFSXWQFDNKRP-ZEQRLZLVSA-N 437.503 3.876 0 50 IHAA COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC 196129219 GWXCGEJJQFHPPA-UHFFFAOYSA-N 433.512 3.911 0 50 IHAA in-vitro O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 239038622 DOCSXCUUPHNBIH-NLJWQWLVSA-N 436.511 3.999 0 50 IHAA O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)NCc1ncc(C(F)(F)F)cc1Cl 261495005 FGZAVAVLTNFGCW-UHFFFAOYSA-N 443.234 3.563 0 50 IHAA COc1ccc([C@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1 263619177 XIIRCNCZBRNZHI-HXUWFJFHSA-N 440.297 3.668 0 50 IHAA O=C1Nc2ccc(S(=O)(=O)Nc3cc(-c4cccc(F)c4F)[nH]n3)c3cccc1c23 471137703 VGOGLTOANCEJGN-UHFFFAOYSA-N 426.404 3.875 0 50 IHAA CN1Cc2ccccc2[C@@H](NC(=O)CCC(=O)NC(c2ccccc2)c2ccccc2)C1=O 1461672482 NRPPCTKJGFHCMA-AREMUKBSSA-N 441.531 3.502 0 50 IHAA O=C(c1ccc2scnc2c1)N1CCC2(CCc3c(O)nc(-c4cccnc4)nc32)CC1 1940198277 AGRZOCNMURYPKS-UHFFFAOYSA-N 443.532 3.974 0 50 IHAA Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 1145541 BDWKCOGVWYKYPG-CQSZACIVSA-N 443.960 3.999 0 50 IHAA C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 8214406 IQDIERHFZVCNRZ-LRCDAWNTSA-N 429.645 3.886 0 50 IHAA biogenic,in-vitro COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccccc4)cc3)CC2)cc1 9190353 OYQBAUUZLKZCEH-UHFFFAOYSA-N 429.520 3.839 0 50 IHAA COc1ccc(CCN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)cc1 11967315 AYDMPYWWRTZDTI-SFHVURJKSA-N 430.932 3.791 0 50 IHAA COc1cccc(C[C@@]2(C3CCN(Cc4ccc(C)cc4C)CC3)NC(=O)N(C)C2=O)c1 11981803 KBUSIJCSNUWIBV-SANMLTNESA-N 435.568 3.687 0 50 IHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2 14997466 GCKUVMYEOLEGOO-SFHVURJKSA-N 437.975 3.800 0 50 IHAA COc1ccc(CN2CCN(Cc3ccc(-n4cccn4)cc3)C[C@@H]2CCO)c(C)c1C 19595402 CYZCJWDBGBNXRX-VWLOTQADSA-N 434.584 3.567 0 50 IHAA Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1 22058115 LWXUXIDLCWPHIW-GSDHBNRESA-N 446.591 3.731 0 50 IHAA in-vitro O=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(=O)c3ccccc3C(=O)O)ccc1Cl)C2=O 22146030 AOBIKCNWHLIDKG-UHFFFAOYSA-N 449.802 3.768 0 50 IHAA O=C(c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2)N1CCN(c2ccc(F)cc2)CC1 169759587 AURPKHTUNSCJIB-QFIPXVFZSA-N 440.906 3.910 0 50 IHAA CCCCN1Cc2cccc(NS(=O)(=O)c3ccccc3S(=O)(=O)C(F)F)c2C1 225450321 SRBICASTGFQZTP-UHFFFAOYSA-N 444.525 3.599 0 50 IHAA C[C@H](O)c1nc2ccc(NC(=O)C3(c4ccc(S(C)(=O)=O)cc4)CCCCC3)cc2[nH]1 952990289 XWOCHZAMTDJQFW-HNNXBMFYSA-N 441.553 3.860 0 50 IHAA 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COc1ccc([C@H](CC(=O)NCc2ccco2)c2c(O)c3ccccc3oc2=O)cc1O 253470827 GHXSILSRAHUUAW-KRWDZBQOSA-N 435.432 3.644 0 50 IHAA Cc1ccc(F)c(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)c1F 299756355 GNWTWJKCMHIKDM-OAQYLSRUSA-N 443.538 3.629 0 50 IHAA CN(C)CC(=O)Nc1cccc(CNC(=O)N(C)[C@@H]2C[C@@H](Oc3ccccc3)C2(C)C)c1 2325727403 AFZGFYSFIWEGAI-FGZHOGPDSA-N 438.572 3.574 0 50 IHAA C[C@H]1CC=C(C(=O)N=S2(=O)CCC3(CC2)C[C@@H](NC(=O)CC(C)(C)C)CCO3)CC1 2332238281 KCFBPRFDMCQKCJ-PZXIHRODSA-N 438.634 3.991 0 50 IHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 660965 KAVJMQQXIRICIN-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1 853191 GSUGWBTXQXIOKZ-UHFFFAOYSA-N 442.468 3.697 0 50 IHAA CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)c1 855974 MLFDDTBDSVXHFJ-UHFFFAOYSA-N 427.412 3.730 0 50 IHAA COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(N4CCCC4)cc3)cc2oc1=O 1119838 ZKFPZVNRPUPZRR-UHFFFAOYSA-N 435.476 3.679 0 50 IHAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O)c1ccc(F)cc1 2870701 PQUPSQNMUDWILK-UHFFFAOYSA-N 437.254 3.912 0 50 IHAA CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4C)c3)nc2s1 8607491 WPHBPZRVTLRNTO-UHFFFAOYSA-N 448.504 3.631 0 50 IHAA Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(Br)c1 8756265 HJIWVZVOUANUHW-UHFFFAOYSA-N 432.362 3.835 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cnn(C(C)C)c3)C2)c(OC)c1 11764434 JRPGMYWOUJBBCI-IBGZPJMESA-N 428.577 3.790 0 50 IHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)[C@@H]1C[C@@H]3C=C[C@H]1C3)C2 11785704 NSKSHHUUWFPJQM-IWASDPQTSA-N 433.577 3.878 0 50 IHAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C(=O)[C@@H]2CCCCO2)CC1 11819042 SORKIRDHVRYYCV-QFIPXVFZSA-N 432.524 3.976 0 50 IHAA O=C(NC[C@H]1CCC2(CCN(C(=O)C3(c4ccccc4)CC3)CC2)O1)c1ccccc1F 12200368 QHFRNXOKEXLZFV-HXUWFJFHSA-N 436.527 3.828 0 50 IHAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(OC)c(F)c3)C2)c1 12431715 HWZYHLQHJIUTGT-KRWDZBQOSA-N 428.504 3.792 0 50 IHAA CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 13949187 RUWBFJZXXNFKJE-IRXDYDNUSA-N 436.599 3.716 0 50 IHAA COC(=O)c1sc2nc(CN3CCOCC3)ccc2c1NC(=O)c1cccc(C)c1C 23339452 OSLRJUISECNQNV-UHFFFAOYSA-N 439.537 3.784 0 50 IHAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCN(Cc4ccccc4)CC3)c2C1=O 64053614 UINPDVMPIHIRPC-QGZVFWFLSA-N 432.549 3.823 0 50 IHAA Cc1ccc(F)c(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)c1 1857684840 GREKOKHYSALHEC-JOCHJYFZSA-N 430.495 3.544 0 50 IHAA Cc1c(C(=O)N=[S@]2(=O)CCCN(c3ncnc4c3CCC4)CC2)oc2ccc(F)cc12 2332238565 CXIYPKGDULAVQA-HKBQPEDESA-N 442.516 3.678 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C2CCCCC2)cc1 634587 AFLIOPRMVAABPU-UHFFFAOYSA-N 430.526 3.686 0 50 IHAA Cc1ccc(N2CCN(C(=O)c3cc4cc(Br)ccc4oc3=O)CC2)cc1 720048 RCCUPVYZUAMKBN-UHFFFAOYSA-N 427.298 3.826 0 50 IHAA O=C(CN1C(=O)c2ccccc2C1=O)N[C@@H](c1ccccc1)c1ccccc1Br 1150748 NASXPBPDQZHJRJ-NRFANRHFSA-N 449.304 3.951 0 50 IHAA CCCCNS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)cc2)cc1 2735160 YOHBLSRNFQTTIC-UHFFFAOYSA-N 425.348 3.709 0 50 IHAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCC[C@H]1CCCO 12315056 AZQXOVZIGGRBDL-QHCPKHFHSA-N 437.584 3.892 0 50 IHAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)C1CC1)c(C(=O)OC)n2Cc1ccccc1 14535463 TZECHRRDEHYSKX-OAHLLOKOSA-N 436.512 3.667 0 50 IHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc(SC)cc4)CC3)C2=O)cc1 14752214 RRRYOXNYQSZWDO-UHFFFAOYSA-N 439.581 3.846 0 50 IHAA Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)o1 14991893 GUGQSWLECACZIS-UHFFFAOYSA-N 447.510 3.888 0 50 IHAA CC(C)C(=O)NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1 15007277 MFNPBJDAHXXYMU-UHFFFAOYSA-N 441.523 3.746 0 50 IHAA O=C1Nc2c(-c3ccc(Cl)cc3)cnn2C[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 16626631 UKZJDPWHODYYBM-SFHVURJKSA-N 449.942 3.511 0 50 IHAA Cc1ccc(CCNCc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)nc3ccc(Cl)cn23)cc1 19642428 HKHCLEJGYOBRFQ-HDICACEKSA-N 440.975 3.878 0 50 IHAA CCCOc1cccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(C)cc2)c1 35993551 IVOIDBVVNSDLPP-LQWHRVPQSA-N 436.430 3.888 0 50 IHAA COc1ccc([C@@H](CNC(=O)[C@H](C)n2ccc3ccccc3c2=O)N2CCCCC2)cc1 225747519 XFVOTQLUMXBOJM-YADARESESA-N 433.552 3.915 0 50 IHAA CCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239203405 SIFNWVZFBSLBLO-YGOFSVLOSA-N 441.527 3.819 0 50 IHAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)[C@@H]3CC=CC[C@H]3C1=O)CC2 241447089 NRCYVMSGZMNVFQ-REHUZNOOSA-N 432.520 3.560 0 50 IHAA CCN(Cc1ccc(OC)cc1)C(=O)Cc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 241466025 NUAJTFLMISYBNG-UHFFFAOYSA-N 444.578 3.813 0 50 IHAA COC(=O)[C@]12[C@H]3[C@@H]4CCC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]31)[C@@]2(O)[C@]54COc1ccccc1 254571177 SADGSCBNNOBNKL-GVCQQUSVSA-N 432.560 3.780 0 50 IHAA CS(=O)(=O)NCc1ccc(C(=O)N2Cc3cc(Cl)ccc3C[C@@H]2c2ccccc2)o1 446419223 VGEZGJRNVPACQM-HXUWFJFHSA-N 444.940 3.922 0 50 IHAA CCN1CCc2c(cccc2NC(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)C1 2325744211 WHXKYKNQLRDFAO-UHFFFAOYSA-N 444.560 3.977 0 50 IHAA COc1cc(C(C)(C)NS(=O)(=O)Cc2ccccc2C(=O)O)ccc1Br 2325877527 SWGJQZSFCOUUPU-UHFFFAOYSA-N 442.331 3.511 0 50 IHAA Cc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2)cc1Cl 1174741 VKZDYZVXMBEMMI-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA Cc1ccccc1CSCCNC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 2812606 QEPKMFRYMLRRKS-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA O=C(C[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccc2c(c1)OCCO2 9926196 OBHJEDBQJGLGRI-DIPPXIFJSA-N 441.483 3.978 0 50 IHAA CC(=O)c1cc(CN2CCC[C@@H](CNS(=O)(=O)c3cccc4cccnc34)C2)cs1 11952242 XRVJOLWOLZAWSK-KRWDZBQOSA-N 443.594 3.689 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2ccc(Cl)s2)CC1 12075866 ZXMJASXZXWNUEJ-UHFFFAOYSA-N 438.977 3.830 0 50 IHAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cccc(-c4nc(C)cnc4C)c3O2)cc1OC 12079931 NIJAWFNFDPUHSH-BQYDLMEBSA-N 445.519 3.911 0 50 IHAA COC(=O)c1cc(CNC(=O)c2cn3ccsc3n2)cc(NC(=O)C2CCCCC2)c1 12242565 LCUIHDLIZMFDIZ-UHFFFAOYSA-N 440.525 3.631 0 50 IHAA COCCN1CCC(CN(Cc2ccc3cccc(OC)c3n2)C[C@H]2CCCO2)CC1 12447931 WJMGXOVQWVDMDF-HSZRJFAPSA-N 427.589 3.583 0 50 IHAA Cc1nc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccc3)C2)cs1 14537276 RMPAVBCZZNVJNL-HXUWFJFHSA-N 427.570 3.654 0 50 IHAA COc1ccc(CNC(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)cc1 14879433 ACMUMJDOKHJFNR-UHFFFAOYSA-N 437.540 3.574 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(S(=O)(=O)Cc2ccccc2)CC1 14964847 JMFFBXPYLUEVSM-UHFFFAOYSA-N 431.554 3.631 0 50 IHAA O=C(CCC1CCN(C(=O)CSc2ccccn2)CC1)Nc1ccc2c(c1)OCCO2 15061582 CXZMFZNMDBULDW-UHFFFAOYSA-N 441.553 3.602 0 50 IHAA CCN1CCC[C@H](CN(C)Cc2cnc(S(=O)(=O)CC(C)C)n2Cc2ccccc2)C1 19227955 LQHYUFCHWIIQLZ-JOCHJYFZSA-N 446.661 3.525 0 50 IHAA Cn1ccc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)s2)n1 20602689 RVIKEMKEMPFDPJ-UHFFFAOYSA-N 440.388 3.678 0 50 IHAA COc1cc2c(cc1OC)CN(C(=O)CN1CCCN(C)c3ccc(Cl)cc31)CC2 170639900 PDADLJLUWRVSGF-UHFFFAOYSA-N 429.948 3.588 0 50 IHAA O=C(Cc1ccccc1F)N1CCN(C(=O)c2ncoc2-c2ccccc2Cl)CC1 170640215 WOISLPIKMONWLK-UHFFFAOYSA-N 427.863 3.661 0 50 IHAA CS(=O)(=O)c1cc(S(=O)(=O)Nc2ccc(Oc3ccncc3)cc2)ccc1Cl 242339365 ZHGAOKDXNKVJMM-UHFFFAOYSA-N 438.914 3.732 0 50 IHAA CCCOC(=O)c1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 248250239 IQJTYTKCRBOFML-AQNXPRMDSA-N 426.513 3.558 0 50 IHAA CCc1ccc(-c2nnc(N3CCN([C@@H](C)c4nccs4)CC3)n2CCCOC)cc1 252494519 NXUDDJNKMAHION-SFHVURJKSA-N 440.617 3.884 0 50 IHAA Brc1cccc(C2(CNc3ccc4nnc(C5CC5)n4n3)CCOCC2)c1 301175479 MDHVJUAAQDKXRN-UHFFFAOYSA-N 428.334 3.925 0 50 IHAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccnn2-c2ccc(F)cc2)NC(=O)N1 794782512 UNXYGBFRBUDHAG-LJQANCHMSA-N 425.851 3.931 0 50 IHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2Br)cc1 845633 HYCVFJDWENMHKH-KRWDZBQOSA-N 432.343 3.889 0 50 IHAA COC(=O)COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 1121892 RILBAOUQDZHIAR-UHFFFAOYSA-N 437.945 3.535 0 50 IHAA O=C(O)c1ccc(-c2nc(-c3ccc(C(=O)O)cc3)nc(-c3ccc(C(=O)O)cc3)n2)cc1 2528579 MSFXUHUYNSYIDR-UHFFFAOYSA-N 441.399 3.967 0 50 IHAA in-vitro COc1ccc(CC(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)cc1OC 11661260 BUUVAUBIIRAULK-SFHVURJKSA-N 427.451 3.904 0 50 IHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)/C=C/c1ccccn1)C2 11785970 RNMKIPAXBGCUID-CTDFXDFQSA-N 428.488 3.977 0 50 IHAA O=C(c1nc2sccn2c1CN1CCC([C@@H](O)c2cccs2)CC1)N1CCCC1 11820098 YIYOEGDHTJADSB-LJQANCHMSA-N 430.599 3.639 0 50 IHAA O=S(=O)(NC[C@@H]1CCC2(CCN(C/C=C/c3ccccc3)CC2)O1)c1ccccc1 11839572 MYSLTNGUQJSSOT-FNNXTJRKSA-N 426.582 3.692 0 50 IHAA CC1(C)C[C@@H](NC(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)CCO1 12744089 JIMIITVSYONMCD-FQEVSTJZSA-N 434.584 3.923 0 50 IHAA CSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cc(-c3ccc(C)c(F)c3)cc(F)c2O1 14970007 BJALQMGUGGZMML-NQIIRXRSSA-N 448.535 3.618 0 50 IHAA CC[C@H](C)C(=O)NCc1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2 15068686 IYBXHSHJBCAGFL-IBGZPJMESA-N 433.556 3.791 0 50 IHAA O=C1CC[C@H](N2CCN(c3nc4ccccc4o3)CC2)CCN1Cc1ccc(F)c(F)c1 23541425 UOCROMYQWPRWND-SFHVURJKSA-N 440.494 3.809 0 50 IHAA FC(F)(F)c1cnc2[nH]cc(I)c2c1I 66054397 ZLYKZZFHRXJRHH-UHFFFAOYSA-N 437.928 3.791 0 50 IHAA in-vitro O=C(NCCCn1ccnc1)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 101294040 YSSHHCWKAKAHJL-DLBZAZTESA-N 436.413 3.699 0 50 IHAA Cn1c(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)nc2cccnc21 170595729 ZEHZLUATVLGMGC-UHFFFAOYSA-N 434.809 3.756 0 50 IHAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc(=O)n(Cc2cccnc2)c1 170596557 ZFNAPYXIGFBUJL-UHFFFAOYSA-N 448.704 3.725 0 50 IHAA COc1ccc(CN(CC(=O)NCc2ccc(C)c(F)c2)[C@@H](CCO)c2ccco2)cc1 225424789 VZROBRYLZIMFPX-QHCPKHFHSA-N 440.515 3.978 0 50 IHAA COc1cc(CCO)cc(OC)c1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 225824209 SVWMQKRXNIQQMB-UHFFFAOYSA-N 433.810 3.928 0 50 IHAA COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccccc2OC)cc1 247905832 HSQWAVCKTRMKLK-PMOQBDJRSA-N 436.552 3.836 0 50 IHAA COc1ccc([C@@H]2Cn3nnc(C(=O)Nc4cccc(Br)c4)c3CO2)cc1 263615574 DBUYMUWBMSJVSF-KRWDZBQOSA-N 429.274 3.573 0 50 IHAA COc1ccc(CNC(=O)C2CCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1OC 299765899 ZDXZVWAIOQRFJF-UHFFFAOYSA-N 434.540 3.797 0 50 IHAA O=C(Nc1cccc(F)c1)c1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)c1 432193848 XJIOTPNDCVWTPV-UHFFFAOYSA-N 437.452 3.720 0 50 IHAA O=C1CCCc2cc(S(=O)(=O)NCC3(c4ccc(C(F)(F)F)cc4)CC3)ccc2N1 444221167 OFRHDURUBZDOSU-UHFFFAOYSA-N 438.471 3.990 0 50 IHAA Cc1ccc(N2CCC[C@H](NC(=O)Nc3cccn(Cc4ccccc4)c3=O)C2=O)cc1 755856343 WKYCRJSLKAGDQH-QFIPXVFZSA-N 430.508 3.522 0 50 IHAA CC[C@@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1)c1ccccc1 1875257672 WELACNHGLCVZNZ-JOCHJYFZSA-N 444.601 3.674 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Oc2ccccc2)cc1 876947 HXRGGCQVTNTHJB-UHFFFAOYSA-N 440.477 3.612 0 50 IHAA Cc1noc(C)c1CCC(=O)N(CCN(C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1 12055788 RWRYEUNHQTWVBH-OAQYLSRUSA-N 444.595 3.666 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)c2c(C)nc3sccn23)C1 12442120 QOLAEMUDAKRYFA-JOCHJYFZSA-N 429.517 3.872 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)CCc2cnn(C)c2)CC1 12584696 JOIAXHYGBNDIFI-RUZDIDTESA-N 438.616 3.581 0 50 IHAA FC(F)(F)c1cccc(Cc2noc(CN3CCC(N4CCSCC4)CC3)n2)c1 12716994 TXZBBNMKCVICDB-UHFFFAOYSA-N 426.508 3.692 0 50 IHAA O=C1CC[C@](CCC(=O)N2CCC[C@H](OCc3ccccc3)C2)(Cc2cccs2)N1 14977968 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50 IHAA C[C@H]1CN(c2ccc(CNC(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cn2)CCO1 499711787 YPKCBCYFTROODG-SFHVURJKSA-N 433.556 3.877 0 50 IHAA CC[C@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1)c1ccccc1 1875257673 WELACNHGLCVZNZ-QFIPXVFZSA-N 444.601 3.674 0 50 IHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Br)cc2)cc1 708972 BKLDGNYQBPYKJS-QGZVFWFLSA-N 432.343 3.889 0 50 IHAA NC(=O)c1c(N[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)sc2c1CCCC2 731964 AYXKYOGNILIAPP-JOCHJYFZSA-N 433.533 3.777 0 50 IHAA COC(=O)c1c(NC(=O)COc2c(C)ccc(C)c2C)sc2c1[C@@H](C(=O)OC)CC2 951214 KSUOEITXJCOACK-AWEZNQCLSA-N 431.510 3.680 0 50 IHAA Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)c1 1110989 PFIQKDRCOLLGLQ-AWEZNQCLSA-N 443.960 3.999 0 50 IHAA COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1171227 JYNPYZTYMKIXOX-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NCc1ccco1 2462511 SPCICLYMFFNRMS-UHFFFAOYSA-N 425.915 3.553 0 50 IHAA COC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccccc2)C1=O 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IHAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(Cc1ccc(C)c(C)c1)C1CC1 303836878 IGSYULPHQZBSAS-XMMPIXPASA-N 433.552 3.650 0 50 IHAA C[C@@H]1C(=O)Nc2cc(C(=O)Nc3cccc(OCc4cn5ccccc5n4)c3)ccc2N1C 426727917 RHTYHDUFOPZQRL-MRXNPFEDSA-N 441.491 3.942 0 50 IHAA CN1CCC(Oc2ccc(NC(=O)C34C[C@@H]5C[C@H](C3)CC(n3cncn3)(C5)C4)cc2)CC1 823765162 ZLZWIFLSGCZZOG-VINFYQEGSA-N 435.572 3.685 0 50 IHAA COC(=O)C[C@@H](c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O)c1cccc2ccccc12 888089947 QSVKQKXQXCWCII-OAQYLSRUSA-N 431.492 3.676 0 50 IHAA CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1 1875258078 BPCNOYCAAGSFSG-RUDMXATFSA-N 430.508 3.645 0 50 IHAA O=S(=O)(c1cnn(C(F)(F)F)c1)N1CCc2cc(Br)c(Cl)cc21 2325827777 QFZDHJBQEVGAHD-UHFFFAOYSA-N 430.633 3.527 0 50 IHAA CCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C 791153 PGDMYFGCAXDJNI-UHFFFAOYSA-N 439.415 3.601 0 50 IHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 1072994 NZXHIXBSQOUBKC-UHFFFAOYSA-N 445.324 3.575 0 50 IHAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(I)c1OC 1193097 ABNSAGCXNCQTNE-ZROIWOOFSA-N 435.217 3.653 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1Cl 2890507 WICGOQLPXPCYKM-UHFFFAOYSA-N 426.897 3.527 0 50 IHAA CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 4764725 XPJZDZJUQJWXQX-GHTZIAJQSA-N 426.513 3.576 0 50 IHAA Cc1cc(C)c(S(=O)(=O)NC(C)(C)C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 8754181 DQJHJGCPRXSTPI-UHFFFAOYSA-N 445.006 3.859 0 50 IHAA CSCc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)o1 11665357 BCIGXOBKOZSOOH-SFHVURJKSA-N 429.586 3.871 0 50 IHAA CC(C)CCn1c(CN2CCCC[C@H]2CCn2cccn2)cnc1S(=O)(=O)C(C)C 11935915 YGPBZPSMRSGOHA-FQEVSTJZSA-N 435.638 3.753 0 50 IHAA CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1 12843058 RJAFTKQRBJNMLJ-UHFFFAOYSA-N 446.345 3.525 0 50 IHAA COc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCc2c[nH]c4ccccc24)C3)nn1 19743762 PAHHOKKZLXQXRL-SFHVURJKSA-N 446.482 3.825 0 50 IHAA Cc1nc(N2CCC(C(=O)NCC[C@H]3COc4ccccc4O3)CC2)nc2ccccc12 20272757 UWKFJNFHGFXQGL-IBGZPJMESA-N 432.524 3.501 0 50 IHAA O=C(c1ccc(F)cc1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 20600952 RXMFKQLRIKQWOR-UHFFFAOYSA-N 449.526 3.774 0 50 IHAA C[C@H](Oc1ccccc1)C(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169780692 PVZCCMHPPDMUQD-KRWDZBQOSA-N 444.495 3.626 0 50 IHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)nc1 221980532 NBLHQWKARXZZIG-RBBKRZOGSA-N 441.528 3.748 0 50 IHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN12 229881441 DURIVYJWBKVZRM-HCXYKTFWSA-N 429.303 3.829 0 50 IHAA COCCCN1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1 245246796 ODTWUDNDCXXWBQ-DXIQSLLYSA-N 445.972 3.971 0 50 IHAA COc1cc2c(cc1OC)[C@@H](C)N([C@H]1CC(=O)N(c3cccc(C(F)(F)F)c3)C1=O)CC2 245324859 ATTOXUAMESEZOQ-ACJLOTCBSA-N 448.441 3.974 0 50 IHAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N[C@H](C)CN2CCc3ccccc3C2)s1 821877061 IXXCYUCGOQDCDJ-CQSZACIVSA-N 431.583 3.745 0 50 IHAA Cc1cc(-c2nnc3ccccn23)ccc1NC(=O)NCc1ccccc1OC[C@@H](C)O 1875260014 RAYNCJLZLRSOAQ-QGZVFWFLSA-N 431.496 3.786 0 50 IHAA Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1 1074106 WTPKOZVIKGALSH-UHFFFAOYSA-N 432.505 3.813 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN([C@H](C)Cc3ccc(C)cn3)CC2)c(Cl)c1 12299571 FBHCUSITMYUNHN-GOSISDBHSA-N 445.991 3.894 0 50 IHAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CN1C(=O)c2ccccc2C1=O 12578196 WEUQRZHAOQBPFG-FQEVSTJZSA-N 442.519 3.607 0 50 IHAA Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1 13679995 MBHJGLIEVKMUPJ-UHFFFAOYSA-N 435.549 3.758 0 50 IHAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN([C@H]1CCSC1)CC2 14744988 MCKZDUZQEMZFMJ-NRFANRHFSA-N 444.645 3.665 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](NCc1ccc(C(F)(F)F)cc1)CC2 14749610 FUZUIAFROKJQSZ-QGZVFWFLSA-N 446.473 3.951 0 50 IHAA COc1ccc(-n2cc(CNCCSc3nncn3C)c(-c3cccc(F)c3)n2)cc1 14975234 YVHJCINWCXSLFJ-UHFFFAOYSA-N 438.532 3.697 0 50 IHAA COc1cc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c(OC)cc1Cl 19648206 IODRZPMWIZCOOV-UHFFFAOYSA-N 448.932 3.796 0 50 IHAA CCn1nc(C)c(CN(CCN(C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)c1C 23359373 MQENILSMMXFNKC-QFIPXVFZSA-N 429.628 3.935 0 50 IHAA CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]12 138125108 OBUYDIXKFNSQRN-SUWCGCSTSA-N 444.318 3.574 0 50 IHAA Nc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cn1 170610801 RMYHQWSIPQQIMH-UHFFFAOYSA-N 438.582 3.841 0 50 IHAA CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2ccccc2C(=O)C(F)(F)F)cc1Cl 170617429 LSVMLDJWEVMZCA-UHFFFAOYSA-N 438.786 3.983 0 50 IHAA COC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1c(O)n2cc(Cl)ccc2nc1=O 205977288 VPRZVNMEWRDUCR-CYBMUJFWSA-N 442.777 3.647 0 50 IHAA C[C@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)N1[C@@H](C)CCC[C@H]1C 252444462 FZYMTOXTKACNBW-MJQMVNBJSA-N 434.964 3.913 0 50 IHAA CC(C)(C)OC(=O)N1CCN(C2CCC(NC(=O)Cc3cccc(Cl)c3)CC2)CC1 253428687 NJWDZIRZKMZYGP-UHFFFAOYSA-N 435.996 3.863 0 50 IHAA COc1ccccc1C(=O)N1CCN(C(=O)c2cc(C[C@@H](C)c3ccccc3)no2)CC1 299771023 RCJLXQWHAAJNAB-GOSISDBHSA-N 433.508 3.628 0 50 IHAA Cc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c1 768363908 YHESOJKWKQPYTO-XMMPIXPASA-N 431.536 3.935 0 50 IHAA COc1cccc(-c2cc(CNS(=O)(=O)c3cc(-c4ccno4)sc3C)no2)c1 1506418763 SQGYPLHDKRJIEW-UHFFFAOYSA-N 431.495 3.854 0 50 IHAA COC(=O)C[C@@H]1CC[C@@H]2CN(C(=O)c3nc(C(F)(F)F)n4c3CCCC4)CC[C@H]2C1 1875330021 JWMXWXTYEXXOHA-QLFBSQMISA-N 427.467 3.680 0 50 IHAA COCCn1ccc2cc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3F)ccc21 1875343515 LVDONTVSMQZZPB-UHFFFAOYSA-N 426.469 3.699 0 50 IHAA COC(=O)[C@H]1CN(S(=O)(=O)c2cc(C)c(C)c(Br)c2)Cc2ccccc21 2325818939 HKRKZPHKLXIGMN-KRWDZBQOSA-N 438.343 3.527 0 50 IHAA COc1ccc(C)nc1C(=O)N1CC[C@@H](N(C)C(=O)c2cc3cccc(Cl)c3o2)C1 2325829833 SZDLEHXOHHSLAJ-OAHLLOKOSA-N 427.888 3.785 0 50 IHAA COc1cc(OC)cc(S(=O)(=O)NC(=O)c2cc(-c3ccc(F)cc3)c(C)s2)c1 2325862124 JYKHNWOFBGSQIX-UHFFFAOYSA-N 435.498 3.999 0 50 IHAA COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 870364 RVPZELFIWXPIJT-UHFFFAOYSA-N 446.550 3.572 0 50 IHAA COc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1O 1145295 AOBKSPHWXNPKTN-VGOFMYFVSA-N 437.677 3.910 0 50 IHAA CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 2132315 GJGJKMRTUVQHMH-QGZVFWFLSA-N 433.526 3.834 0 50 IHAA biogenic Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1 10066227 PJBWUARSBMIWLR-UHFFFAOYSA-N 445.610 3.672 0 50 IHAA CSc1ncccc1C(=O)N1CCC[C@H](CCC(=O)N(C)CCc2ccccn2)C1 11668147 CPZOKFNFMMUKEI-GOSISDBHSA-N 426.586 3.532 0 50 IHAA Cc1cccn2c(CN(C)Cc3nc4ccc(F)cc4[nH]3)c(C(=O)N3CCCCC3)nc12 11819393 SXFHBIRZFKWISY-UHFFFAOYSA-N 434.519 3.916 0 50 IHAA O=C(NCCc1ccc(C(F)(F)F)cc1)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12459564 VXLDTLNGOBAHSU-SFHVURJKSA-N 436.449 3.985 0 50 IHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN([C@@H]1CCc3ccccc3C1)CC2 14744094 OCWATDLTIGFXOW-XMMPIXPASA-N 443.591 3.830 0 50 IHAA c1cc([C@@H]2CCCN(Cc3ccc4c(c3)OCO4)C2)nc(SCCN2CCCC2)n1 14985213 JWGUXHCSDGHZCA-LJQANCHMSA-N 426.586 3.773 0 50 IHAA OCC[C@@H]1CN(C2CCN(c3ccc(Cl)cc3)CC2)CCN1CCc1ccccc1 23374515 HKZXNGBUTFXITE-RUZDIDTESA-N 428.020 3.920 0 50 IHAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 39709971 WPFPJSLPNDMJTI-ATIYNZHBSA-N 442.515 3.983 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3N3CCCN23)cc1 138546553 OXUAIQLLSKQZEX-IPMKNSEASA-N 432.307 3.538 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)Cc4ccccc4Cl)ccn3n2)c(C)c1 169775729 DFUJVYAIVVHYMX-UHFFFAOYSA-N 434.927 3.792 0 50 IHAA O=S(=O)(NC[C@@H](c1ccccc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 252484074 FNLYWTHYKONOMT-DEOSSOPVSA-N 439.556 3.668 0 50 IHAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccccn3)no2)s1 952969584 GFHWCVTYVIKACF-UHFFFAOYSA-N 430.511 3.891 0 50 IHAA COc1cccc([C@@H](CNC(=S)NCCCN(C)C)c2c[nH]c3ccccc23)c1OC 1775956158 XHVHBYHUYFTHNJ-HXUWFJFHSA-N 440.613 3.733 0 50 IHAA COc1ccc(C(=O)N(C)CC2CCN(C(=O)c3nc(F)ccc3Cl)CC2)c(C)c1 1875383343 PWURNXWGDVOXIO-UHFFFAOYSA-N 433.911 3.816 0 50 IHAA O=C(Cc1ccc2nc(O)[nH]c2c1)OCC(=O)N1c2ccccc2CCc2ccccc21 2325745572 RIPPNTIFVFBEIO-UHFFFAOYSA-N 427.460 3.818 0 50 IHAA C[C@H]1Cc2cc(C(=O)N3CCC[S@](=O)(=NC(=O)c4cccc(Cl)c4)CC3)ccc2O1 2332238649 GULKRXJNAIAUMN-INCQDFKNSA-N 446.956 3.818 0 50 IHAA NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 1073882 QGHYISYCZNANMY-UHFFFAOYSA-N 437.546 3.583 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)O)c2)c(Cl)cc1Cl 1136595 BWBTUALSLWIOFW-UHFFFAOYSA-N 445.324 3.974 0 50 IHAA CCn1c(CCNC(=O)c2ccccc2Cl)nnc1SCC(=O)c1ccccc1 2861563 UJLHIASBOWKEDS-UHFFFAOYSA-N 428.945 3.899 0 50 IHAA COC(=O)c1cc(NC(=O)c2cc(Br)cc(C)c2OC)cc(C(=O)OC)c1 2861892 NTVORNIBGAFMOG-UHFFFAOYSA-N 436.258 3.592 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 2882322 STOATPLUGUSLCN-UHFFFAOYSA-N 440.924 3.836 0 50 IHAA CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)OCC)CC3)C2=O)cc1 4673287 PSVWNBRGAAUGSF-OAQYLSRUSA-N 430.545 3.553 0 50 IHAA O=C(Nc1nc2ccccc2s1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10509404 NXQGUIDYQSJMFG-UHFFFAOYSA-N 447.446 3.608 0 50 IHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)[C@@H](C)n1nc(C)cc1C)C2 11964538 MIKPYPQTKAQQGD-UYAOXDASSA-N 447.535 3.943 0 50 IHAA COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c(OC)n1 12021791 UVVCSTMBSLCLPE-GOSISDBHSA-N 432.476 3.702 0 50 IHAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 12381186 QIXRUZDEJBCARP-UHFFFAOYSA-N 445.947 3.675 0 50 IHAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCn2cncn2)c(F)c1 15077288 DSDAZGVCRYLSRP-XMMPIXPASA-N 433.487 3.862 0 50 IHAA Cc1cccn2c(CN(C)CCCN3CCCC3)c(C(=O)N(C)CCc3ccccc3)nc12 20454444 GGFMVDSKXGPGQL-UHFFFAOYSA-N 447.627 3.875 0 50 IHAA CCc1ccc(C(=O)N2CCC3(CC2)NC(c2cccc(Br)c2)=NO3)cc1 169754928 KPCMDXAAXJIKGW-UHFFFAOYSA-N 428.330 3.925 0 50 IHAA CC(C)[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C 223243756 FUCHVZSNWOUEOM-HSZRJFAPSA-N 446.555 3.752 0 50 IHAA C[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 229532776 MEMQQBUOSZAGAU-YADARESESA-N 442.003 3.883 0 50 IHAA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@@]21C)OCCO5 257359082 YIMYGERTFGJMJP-FNSZOJEPSA-N 432.557 3.556 0 50 IHAA O=C(CN1CCc2c(nnn2-c2ccccc2)C1)N1Cc2ccccc2[C@H](c2ccccc2)C1 433200383 HTBKODZCWGRGDZ-VWLOTQADSA-N 449.558 3.800 0 50 IHAA COc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCc4ccccc43)cc2)cc1OC 1875254063 HUDDTPMRZPSWLV-UHFFFAOYSA-N 431.492 3.767 0 50 IHAA COC(=O)[C@@H]1CN(Cc2nc(-c3cccc(Br)c3)no2)Cc2ccccc21 1875302873 KQRNDVXOEWHSJS-QGZVFWFLSA-N 428.286 3.772 0 50 IHAA C[C@@H]1CN(S(=O)(=O)[C@H]2CCc3cc(Br)ccc3C2)CCN1c1ccccc1 1875354970 WCFUKGATEJCDSM-IERDGZPVSA-N 449.414 3.847 0 50 IHAA CCCc1c(C(=O)Nc2cc(NC(=O)c3cnn(C)c3CCC)c(F)cc2F)cnn1C 2325739204 DYCTXJULDXSGPV-UHFFFAOYSA-N 444.486 3.841 0 50 IHAA CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 790687 BDYCVCNEEDEQKK-UHFFFAOYSA-N 429.498 3.672 0 50 IHAA Cc1ccc(N(CC(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1Cl 797705 SYZDYCAILWYCNK-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA COC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 986101 DYMVDHLVWHNHHJ-INIZCTEOSA-N 444.578 3.869 0 50 IHAA O=C(c1cncc(Br)c1)N1CCN(c2nc(-c3ccccc3)cs2)CC1 1060141 ZHHBWMUPKSNLIU-UHFFFAOYSA-N 429.343 3.930 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 1167587 MAUMKJSCPKDJQH-UHFFFAOYSA-N 432.523 3.605 0 50 IHAA O=C1c2cccc(Cl)c2C(=O)N1c1cccc(N2C(=O)c3cccc(Cl)c3C2=O)n1 1225263 WEMKDPCCBQQODX-UHFFFAOYSA-N 438.226 3.990 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccccc1Cl 9057213 BDVGVAKZMTYVFV-UHFFFAOYSA-N 447.409 3.809 0 50 IHAA CCN1CCN(c2nc(-c3ccc(F)cc3)ccc2C(=O)N[C@H]2CCOC(C)(C)C2)CC1 11788081 AYBFPTCWNHTHOW-FQEVSTJZSA-N 440.563 3.717 0 50 IHAA O=C(/C=C/c1cccs1)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1 12156508 MPVBQOJDAWBQFI-DOJUMQAQSA-N 440.594 3.989 0 50 IHAA O=C(c1ccc(N2CCC(NCc3cccc(F)c3F)CC2)cc1)N1CCC[C@@H](CO)C1 12162458 HZRIVVRJNILXNF-GOSISDBHSA-N 443.538 3.568 0 50 IHAA C/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1 12211321 NYYQLOLVVOHSGQ-YDPLAMGBSA-N 445.563 3.687 0 50 IHAA CO[C@@H]1CCCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1 12456428 SLEBBLOPUACUHD-KCWPFWIISA-N 446.547 3.540 0 50 IHAA O=C(NCc1csc(-c2cccs2)n1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 14883051 OIZBKHCJMDNDHC-KRWDZBQOSA-N 427.507 3.604 0 50 IHAA O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1C1CCOCC1 68196626 ICGMZCVSHDKQTE-IBGZPJMESA-N 434.414 3.578 0 50 IHAA in-vitro Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1 103243469 UCMNDPDJRSEZPL-UHFFFAOYSA-N 426.952 3.558 0 50 IHAA COc1ccc(-c2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)cc1OC 169769272 YVZGFSHAEVLXLW-GOSISDBHSA-N 439.859 3.937 0 50 IHAA Cc1cc(O)cc(=O)n1CCCC(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252496576 PLYYJXHJEUESFG-JOCHJYFZSA-N 430.508 3.619 0 50 IHAA Cc1oc(-c2ccccc2)nc1Cn1ccn2nc(-c3cccc(F)c3)c(CO)c2c1=O 263615013 ADUYMUIJZXIMFJ-UHFFFAOYSA-N 430.439 3.806 0 50 IHAA Cc1c(NC(=O)NC[C@@H](C)c2ccncc2Br)nnn1Cc1ccccc1F 1875337408 ZDQNCOFBMVHVDG-GFCCVEGCSA-N 447.312 3.857 0 50 IHAA CCCS(=O)(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)C[C@H]1c1ccc(C)cc1 1053062 JIANQYICAZESMO-NRFANRHFSA-N 449.598 3.648 0 50 IHAA O=C(Nc1ccc(I)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 1072324 DGUMQZBBSIWZNQ-NSHDSACASA-N 440.668 3.936 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(OC)cc1 2446622 FVICNCOSLFAVSW-UHFFFAOYSA-N 428.514 3.722 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CCCC3=O)cc1 2841540 MCJIPRUIXYJXBY-UHFFFAOYSA-N 430.460 3.786 0 50 IHAA CCOc1cc(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)cc(OCC)c1OCC 8385978 WTBSSHOJTDQDMH-UHFFFAOYSA-N 446.525 3.796 0 50 IHAA COc1ccc(-c2noc(CN(C(=O)c3cc(OC)c(OC)cc3OC)C(C)C)n2)cc1 8599431 GZSKBPUACURXSO-UHFFFAOYSA-N 441.484 3.822 0 50 IHAA C[C@]1(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1(Br)Br 8720904 QNCNSSXTPLIVSW-MRXNPFEDSA-N 430.184 3.663 0 50 IHAA Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN(CC(C)C)CC(C)C)o1 9731588 COOJADUXYGETDS-UHFFFAOYSA-N 434.602 3.906 0 50 IHAA O=S(=O)(c1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1 9907563 OIEVYSUXNOPZES-UHFFFAOYSA-N 431.568 3.862 0 50 IHAA Cc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)Cc3n[nH]c(N)n3)CCCCC2)cc1 9971748 RRSWONUBZJMONI-UHFFFAOYSA-N 446.555 3.608 0 50 IHAA COC(=O)c1ccc(CN2CC[C@H]3[C@H](CCCN3C(=O)CCc3scnc3C)C2)cc1 12330957 MMRQVSCETWWFGM-RTWAWAEBSA-N 441.597 3.684 0 50 IHAA CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 12412507 ZYCZPPTZTCZUFT-JOCHJYFZSA-N 441.959 3.960 0 50 IHAA Cc1nnsc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12440606 NDYXMCDDPQDPEQ-LJQANCHMSA-N 432.565 3.519 0 50 IHAA CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14752606 JADXZGBYSDHFPE-UHFFFAOYSA-N 435.553 3.510 0 50 IHAA O=C(c1cccc(-c2cccc(F)c2)c1)N1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1 14959721 FDZQBJJOZZJURD-UHFFFAOYSA-N 447.514 3.798 0 50 IHAA CC(C)c1ccc(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1 14987563 SGVNJYODFXELDR-UHFFFAOYSA-N 449.574 3.500 0 50 IHAA COc1ccc(CCN[C@H]2CCc3c(sc4ncn(CC(C)C)c(=O)c34)C2)cc1OC 15069730 QFGBAGXYNUQJDR-KRWDZBQOSA-N 441.597 3.821 0 50 IHAA O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCc2ccccc21 16400519 WPAPUULVVVSMNF-UHFFFAOYSA-N 427.551 3.908 0 50 IHAA O=C(NCc1ccccc1)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 17094973 NJTLEYCNKYVOGX-JKSUJKDBSA-N 426.538 3.996 0 50 IHAA Cc1cc2c(=O)n(NC(=O)CSCc3ccc(F)cc3Cl)c(S)nc2s1 17096722 GTVINAGVWCONIX-UHFFFAOYSA-N 429.951 3.851 0 50 IHAA CC(=O)c1cccc(NC(=O)N2CCc3c(cc(Cc4ccccc4F)c(=O)n3C)C2)c1 20449793 HAKWNXWKYKUVOM-UHFFFAOYSA-N 433.483 3.908 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@@H](C)c2cccc(OC)c2)n1Cc1ccccc1 55167791 NWQQHZGIMZLQPL-SFHVURJKSA-N 427.570 3.927 0 50 IHAA COc1ccc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(C)cc3C)C4)n2)c(OC)c1 169758523 VTGPZUZAZYHMAO-HXUWFJFHSA-N 433.468 3.901 0 50 IHAA Cc1c(C)c2cc(Cl)c(OCC(=O)NC[C@H]3CCCN4CCCC[C@H]34)cc2oc1=O 209547249 SMAAEEZQLDVJIR-VQIMIIECSA-N 432.948 3.823 0 50 IHAA COc1ccccc1O[C@@H](CO)[C@@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 238730471 ASSCYVPPKXZCNQ-ZEQRLZLVSA-N 440.492 3.765 0 50 IHAA CCOC(=O)c1sc(NS(=O)(=O)c2cc(C)c(F)c(C)c2)nc1C(F)(F)F 253429658 UIQGOWOGSDVDKN-UHFFFAOYSA-N 426.413 3.895 0 50 IHAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)c1sccc1Cl)C2 299764773 LDTUEMQWNNMVDK-UHFFFAOYSA-N 432.958 3.690 0 50 IHAA C[C@H](Cn1ncc2ccccc2c1=O)NC(=O)N1CCC[C@@]2(CCCc3ccccc32)C1 480092981 DSPVNMQIFDNHJN-BCHFMIIMSA-N 430.552 3.865 0 50 IHAA O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)N1CCOC[C@@H]1C[C@@H](O)c1ccccc1 785246032 AWHVVACMRDQPNI-XUZZJYLKSA-N 446.503 3.769 0 50 IHAA O=C(/C=C/c1cn(Cc2ccccc2)nn1)NC[C@@H](Cc1ccc2ccccc2c1)C(=O)O 1875263087 WOTNPTPSWOEENC-MDRMPYQZSA-N 440.503 3.553 0 50 IHAA O=C(CC(C1CCC1)C1CCC1)N=[S@]1(=O)CCCN(C(=O)c2cc(C3CC3)no2)CC1 2332238710 JCBPJRKNYPNXJS-HKBQPEDESA-N 447.601 3.999 0 50 IHAA CC(C)c1ccc(N(CC(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1 827602 JLNLGLKRYVDEJP-UHFFFAOYSA-N 425.348 3.977 0 50 IHAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccccn1 886865 PUTBDKXKMNRBAX-UHFFFAOYSA-N 449.454 3.612 0 50 IHAA CCn1cc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)c(C)n1 2792434 WFCZTUYWASYEPG-UHFFFAOYSA-N 441.479 3.893 0 50 IHAA COc1ccc(C(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 2875730 MRHOSBSQTFLJNL-CYBMUJFWSA-N 444.944 3.943 0 50 IHAA Cc1ccc(OCC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 8921729 ABJURASVFPAEJT-UHFFFAOYSA-N 428.532 3.877 0 50 IHAA O=C(c1ccc(N2CCC(NCc3cc(-c4ccccc4)on3)CC2)cc1)N1CCOCC1 11790265 RPEHHUQWFIVVBO-UHFFFAOYSA-N 446.551 3.573 0 50 IHAA COCC(=O)NC[C@H]1CCC2(CCN(Cc3ccc(N(C)c4ccccc4)cc3)CC2)O1 12185228 UUYZANLYYMMNDE-XMMPIXPASA-N 437.584 3.731 0 50 IHAA CCOc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1 12412502 UVTHWNXXULCBGA-UHFFFAOYSA-N 435.509 3.547 0 50 IHAA biogenic,in-vitro COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC 13152973 YEWYWWRBZDDFMO-OAQYLSRUSA-N 437.521 3.707 0 50 IHAA CN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 16187562 PVTQXBMSANOKHG-UHFFFAOYSA-N 436.577 3.942 0 50 IHAA O=c1/c(=C\c2cccnc2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 16213257 UGHXOBDGPHXBON-IMEWXKHHSA-N 427.554 3.775 0 50 IHAA CC1(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)CCCCC1 19148050 QSQCRDJDAVRZCU-NRFANRHFSA-N 426.605 3.719 0 50 IHAA O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H](c1ccccc1)N1CCOCC1 20226824 URJUJTAGGQBDOF-GOSISDBHSA-N 426.567 3.842 0 50 IHAA COc1cccc(CN2CCN([C@H]3CCC(=O)N(Cc4ccc(F)c(F)c4)CC3)CC2)c1 20454115 FPETURCWGLEBAZ-NRFANRHFSA-N 443.538 3.672 0 50 IHAA COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 169772967 YIRLFMIZBFEPBG-LBPRGKRZSA-N 443.301 3.634 0 50 IHAA C[C@H](OC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)C(=O)c1ccccc1 239439054 ZJKKXFCDMACDCE-JQKDNIJSSA-N 441.483 3.672 0 50 IHAA CC(C)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)c1nc2ccccc2n1C 248041099 OGSQDLAGIQNJHO-OXJNMPFZSA-N 444.539 3.706 0 50 IHAA COc1ccc([C@H](CN[C@@H](C)c2nc(Br)ccc2F)N(C)C)cc1OC 253415986 HVMDNHDDKOBYPW-WFASDCNBSA-N 426.330 3.954 0 50 IHAA COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2cc(-c3ccccc3C(F)(F)F)on2)O1 464560800 ZLSYJTYQYUQPCR-JJSROIJQSA-N 438.402 3.684 0 50 IHAA C[C@@H](Oc1ccc(F)c(F)c1)C(=O)NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F 735223605 TXPFYZYUSJGYHI-MRVPVSSYSA-N 443.777 3.909 0 50 IHAA COc1ccc(CNC(=O)[C@@]2(Cc3ccccc3)C[C@H]3CC[C@@H]2N3C(=O)c2ccc[nH]2)cc1 1704302722 CJSXFGNZPZDQHO-QURRFSBHSA-N 443.547 3.946 0 50 IHAA CCOc1ccc2nc(N3C[C@H](C(=O)NC4(Cc5ccccc5)CC4)CC3=O)sc2c1 1857733903 DZTPFDIZIQVAQC-QGZVFWFLSA-N 435.549 3.939 0 50 IHAA Cc1c(C(=O)N2CC[C@H](Cn3cc(C[C@H](C(=O)O)C4CC4)nn3)C2)ccc2ccccc12 1875357152 ZYGUJBKEBDADDK-SBUREZEXSA-N 432.524 3.555 0 50 IHAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(C(=O)OCC)c1C 846881 VGONAAGMJGHGRO-VQHVLOKHSA-N 431.466 3.791 0 50 IHAA CCOc1cccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)c1 1128934 MUUDAXOUUCBILT-UHFFFAOYSA-N 437.492 3.807 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2)cc1 2929690 CPWLRWSSRCLHIA-UHFFFAOYSA-N 438.549 3.640 0 50 IHAA COc1ccc(N2C(=S)N(c3ccc(Cl)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 6157371 XLUBJAPNKGPJRX-SJORKVTESA-N 443.377 3.779 0 50 IHAA COCCNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(C)cc1C 12246467 GKEDOGLMLILMPF-UGKGYDQZSA-N 438.597 3.678 0 50 IHAA O=C1C[C@H](N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Br)cc1 100551935 DWLSSGQHFBTHTQ-SFHVURJKSA-N 448.748 3.557 0 50 IHAA CCOc1ccc(CN2CCN(Cc3cc4c(cc3Cl)OCO4)C[C@H]2CCO)cc1 104420911 MZYZDGJLUIEBJO-LJQANCHMSA-N 432.948 3.536 0 50 IHAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N1CCc2sccc2[C@H]1c1cccs1 247798165 SPKUQJMVPBZLSA-SXGZJXTBSA-N 428.579 3.849 0 50 IHAA CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)[C@H]21 251987369 HYDGNKXEKCMXEV-FSDDTAJESA-N 444.553 3.789 0 50 IHAA CC(C)(C)c1ncsc1C(=O)N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 466336001 BICWIJOAJFGEDU-CYBMUJFWSA-N 425.476 3.990 0 50 IHAA Cc1cc2c(cc1C)[C@@H](C(=O)N1CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC1)CO2 473929153 BZENWNUGYAMHDK-JXFKEZNVSA-N 448.519 3.620 0 50 IHAA CNC(=O)c1cc(Oc2cccc(NCc3c(C)nn(C)c3OCC(F)(F)F)c2)ccn1 492357902 PMJQXILSTMYQSK-UHFFFAOYSA-N 449.433 3.829 0 50 IHAA O=C(c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1857717802 YRJUHJJKEGAANM-IIBYNOLFSA-N 432.911 3.954 0 50 IHAA COc1cccc(C(=O)[C@H]2CCCN(Cc3coc(-c4cccc(-c5nn[nH]n5)c4)n3)C2)c1 1875341470 URNMTJBRSREIGZ-IBGZPJMESA-N 444.495 3.625 0 50 IHAA NC(=O)c1ncn2c(-c3ccccc3)cc(C(=O)Nc3ccc(Br)cc3)nc12 1875350150 CMTZFCWXMVOMPB-UHFFFAOYSA-N 436.269 3.510 0 50 IHAA CSc1cc(C(=O)N[C@H]2CCN(C(=O)c3cncc(Cl)c3Cl)C[C@H]2C)ccn1 1875383113 HCYHCRIURRQPON-ABAIWWIYSA-N 439.368 3.786 0 50 IHAA Cc1noc2ncc(-c3nnc(N4CC[C@@]5(C4)C(=O)Nc4ccccc45)n3CC(C)C)cc12 2325704235 XTZANOWCUTZDQE-DEOSSOPVSA-N 443.511 3.546 0 50 IHAA Cn1ncc(C(=O)NC[C@@H]2[C@H](C3CC3)CCN2C(=O)OC(C)(C)C)c1Cc1ccccc1 2325825194 IFIOMCBMEGURKB-SIKLNZKXSA-N 438.572 3.776 0 50 IHAA CC(C)c1nc(=N[C@H]2CCOC3(CCS(=O)(=NC(=O)CC(C)(C)C)CC3)C2)s[nH]1 2332238366 OSIRPRPQKLGFSA-BIXLKZRQSA-N 442.651 3.638 0 50 IHAA CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OCC 917366 KMQJGMLYZBJZJG-UHFFFAOYSA-N 447.538 3.994 0 50 IHAA Cc1c(C(=O)N2CCCN(C=O)CC2)sc2ncnc(N[C@H]3CCCc4ccccc43)c12 12042921 AMSNEBXFVCPQMW-IBGZPJMESA-N 449.580 3.794 0 50 IHAA CCC(CC)CN1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1 12155887 VIKJDLKPQUYXQP-UHFFFAOYSA-N 449.551 3.770 0 50 IHAA CC[C@@H](Nc1ncnc2sc(C(=O)N3CCCN(C=O)CC3)c(C)c12)c1cccs1 14971560 YNUPDDDUDHRYAT-OAHLLOKOSA-N 443.598 3.929 0 50 IHAA CSc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1 15944508 XGVIPYXPGKKIQP-UHFFFAOYSA-N 433.599 3.734 0 50 IHAA COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4ccc5c(c4)OCCO5)ccc23)cc1 19962651 CLCHOJLNBXEFCV-UHFFFAOYSA-N 440.459 3.789 0 50 IHAA COc1cccc(CN2CCN(Cc3c(C)cc(C)cc3-n3cccn3)C[C@H]2CCO)c1 39445563 JJNQQYAZUQNRQG-HSZRJFAPSA-N 434.584 3.567 0 50 IHAA Cc1cccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)c1C 227233732 NRXABIVYYLKARO-ZDQHKECQSA-N 449.938 3.696 0 50 IHAA NC(=O)[C@H](NC(=O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F)c1cccc(Br)c1 252679553 ODRWANFPVPQWFE-OFQRWUPVSA-N 441.247 3.914 0 50 IHAA COc1ccc(NC(=O)C[C@@H](c2ccc(OC)c(O)c2)c2c(O)cc(C)oc2=O)cc1 253470710 AJOSWSXQISZEED-KRWDZBQOSA-N 425.437 3.537 0 50 IHAA Cc1ccc(-c2nn3ccn(Cc4ccccc4OC(F)(F)F)c(=O)c3c2CO)cc1 263618343 SMUCRYBWNHFWAW-UHFFFAOYSA-N 429.398 3.911 0 50 IHAA COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888090245 NEYARKUZANTOKD-LJQANCHMSA-N 447.491 3.783 0 50 IHAA Cc1ncc(-c2ccc(C)c(S(=O)(=O)N(Cc3ccccn3)C[C@H]3CCCO3)c2)o1 952967871 NAENQHIHUYVJRF-HXUWFJFHSA-N 427.526 3.723 0 50 IHAA Cc1ccc(C)c(C(=O)NCCC[C@@H](NC(=O)c2c(C)ncnc2C)c2ccccc2)n1 1875327076 YJZFHQZOEUULQQ-OAQYLSRUSA-N 431.540 3.787 0 50 IHAA O=C1OC[C@@H](CNC(=O)c2c(-c3ccccc3)csc2NC(=O)c2cccs2)O1 1875328531 WZZBBQWLWRIUMT-CYBMUJFWSA-N 428.491 3.994 0 50 IHAA CN1CCC(N(C)c2ccc(NC(=O)c3cc(Br)cc4nn[nH]c34)cc2)CC1 2325700626 PVWQAVBJPILTGP-UHFFFAOYSA-N 443.349 3.503 0 50 IHAA CCOc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 636462 KWNORWPIRWPNNT-UHFFFAOYSA-N 430.570 3.848 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@H]1c1cccc(OC)c1OC 1215854 MAISDXXPGFINCW-FQEVSTJZSA-N 438.505 3.664 0 50 IHAA CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccccc3F)CC2)CC1 4707000 PZAVJPXLIMVASR-UHFFFAOYSA-N 425.548 3.785 0 50 IHAA Cc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccccc4)nn3c2C)cc1C 8601678 MOWKHSCSPSFTCL-UHFFFAOYSA-N 426.567 3.904 0 50 IHAA CCc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)cc1 8605587 APEOVVOEDXMZJI-UHFFFAOYSA-N 432.572 3.691 0 50 IHAA O=C(NC[C@H](c1ccc(F)cc1)N1CCCC1)c1cn(Cc2ccccc2Cl)nn1 15064126 ZQKAJOHWZNHXQM-OAQYLSRUSA-N 427.911 3.686 0 50 IHAA C[C@H](OC(=O)/C=C(/c1ccc(Cl)cc1)C(F)(F)F)C(=O)NCCc1ccncc1 225857760 PXXCIZISDUKQGD-IGWPVBGESA-N 426.822 3.971 0 50 IHAA CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 239403332 RTZWVZUZAGYFIY-VFNZAUBDSA-N 432.520 3.666 0 50 IHAA C[C@H](NC(=O)[C@@H](C)N1CCN(CCOc2ccc(Cl)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 252452912 NHWHUQHXHRGCKV-WMZOXILCSA-N 434.024 3.666 0 50 IHAA O=C(NOCC1CCC1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 1453738350 LOPOEMMHKNPYNX-UHFFFAOYSA-N 445.360 3.773 0 50 IHAA C[C@@H](NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)[C@@H]1COc2ccccc21 1875253122 LGDOCXBBNLCIBM-QRWLVFNGSA-N 431.517 3.641 0 50 IHAA NC(=O)c1ccc2[nH]cc(C3CCN(C(=O)/C=C/c4cc(F)cc5c4OCOC5)CC3)c2c1 1875260467 BQNIBHNZEOMWJB-DUXPYHPUSA-N 449.482 3.692 0 50 IHAA C[C@H](NC(=O)c1c[nH]nc1-c1ccc(F)c(Cl)c1)c1ccc(NS(C)(=O)=O)cc1 1875263533 TVEPRMPIMIGZNA-NSHDSACASA-N 436.896 3.732 0 50 IHAA CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)c2c[nH]c3nccc(Cl)c23)CC1 2325708520 XBCUQYPSQVJJEV-AWEZNQCLSA-N 429.927 3.988 0 50 IHAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@@H]3CCN(C(=O)c4cnc5ccccc5c4)C3)C2)c1 2325817929 GDEGJENIBPWGEL-DHIUTWEWSA-N 442.563 3.882 0 50 IHAA O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCc2ccccc2C1 666014 RTBUNLWSCHEFBY-UHFFFAOYSA-N 434.561 3.683 0 50 IHAA CC(=O)Oc1ccc(C(=O)N(C(=O)c2ccc(OC(C)=O)cc2)c2cc(C)ccn2)cc1 898044 DHYUIUDXVMJVAM-UHFFFAOYSA-N 432.432 3.728 0 50 IHAA Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(Br)c1)S(C)(=O)=O 1220608 VXKAVRVLGKAMMU-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA Cc1cc(Cl)ccc1OCC(=O)NC[C@H](C)NC(=O)COc1ccc(Cl)cc1C 2132516 UPEZWASIMKESDR-HNNXBMFYSA-N 439.339 3.689 0 50 IHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(Br)c(C)c1 2846271 IMIMMJHRZDOTDT-UHFFFAOYSA-N 438.274 3.579 0 50 IHAA O=C(c1ccc(N2CCC(NCc3cccc(Cl)c3)CC2)cc1)N1CCC[C@@H](CO)C1 11838410 DVKCTFGHGSYEDH-HXUWFJFHSA-N 442.003 3.943 0 50 IHAA COc1ccc(OC)c(CC(=O)N[C@H](C)c2nnc(SCc3ccccc3C)n2C)c1 11910039 TXTSLKWLGIANFX-MRXNPFEDSA-N 440.569 3.853 0 50 IHAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H](C)c2ccc(F)cc2)c1=O 14955750 OMTBPACFFVFJQA-QGZVFWFLSA-N 435.499 3.665 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cn(C)nc2C)C4)cc1 15071868 HCMHGQPOKYYICT-LJQANCHMSA-N 433.581 3.504 0 50 IHAA CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4C)ccc32)c1-c1ccc(F)cc1 40391798 YNXSTHACLOMVEI-UHFFFAOYSA-N 442.454 3.500 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(C)cc2)cc1 101366808 RNDFWOFEROWYIU-YDHSSHFGSA-N 442.581 3.894 0 50 IHAA Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)c1 169772941 ZABGVTFRXINSMI-CYBMUJFWSA-N 427.302 3.934 0 50 IHAA NC(=O)[C@H]1CCCN1Cc1ccccc1NS(=O)(=O)c1csc2ccc(Cl)cc12 170617474 LFGKRVMFVOEIEX-QGZVFWFLSA-N 449.985 3.805 0 50 IHAA Cc1ccccc1[C@@H]1CN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)[C@H](C)CO1 170640520 CMGVEGHGRCXSIE-YJYMSZOUSA-N 447.318 3.886 0 50 IHAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN12 245329040 XCJDYDWRJGYROE-HCXYKTFWSA-N 447.293 3.968 0 50 IHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21 253394458 ACYAPTBUROUIIL-NTLWEQJWSA-N 430.549 3.526 0 50 IHAA biogenic Cc1ccccc1[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 759298977 PIUHYBPQADVPAF-BJKOFHAPSA-N 440.499 3.763 0 50 IHAA O=C(Nc1nc2c(s1)Cc1ccccc1-2)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 1875254662 HDYSYAYEJGLRHO-KRWDZBQOSA-N 425.535 3.506 0 50 IHAA CC[C@](CNC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)(C(=O)O)c1ccccc1 2325876752 AGZITIIFATWATF-BKMJKUGQSA-N 430.504 3.707 0 50 IHAA O=C(NCc1ccco1)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 630957 NELWFACPSQPYIR-UHFFFAOYSA-N 438.427 3.707 0 50 IHAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@H](C)CC)cc(Br)c1O 1170939 ONBLJPMYJKPZAU-RFAUZJTJSA-N 427.295 3.523 0 50 IHAA Cc1cc(OCC(=O)NCCCNC(=O)COc2ccc(Cl)c(C)c2)ccc1Cl 2859541 RZQXEZDCFMEYMI-UHFFFAOYSA-N 439.339 3.691 0 50 IHAA O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2ccccc2)CC1 9859277 BHXPUQJYRBCFRL-UHFFFAOYSA-N 427.551 3.511 0 50 IHAA O=C(NCc1ccccc1F)c1ccc(N2CCC(NCCc3ccccn3)CC2)cc1 12037189 BJFAZFOCMLVYLW-UHFFFAOYSA-N 432.543 3.952 0 50 IHAA COc1ccc(C2(C(=O)NCc3nnc(SCc4ccccn4)n3C)CCCC2)cc1 12152427 YVVCKDLXDCVTNL-UHFFFAOYSA-N 437.569 3.639 0 50 IHAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)[C@H]1COc3ccccc3O1)O2 12185317 YXDWZJKBKRQCMR-UQBPGWFLSA-N 429.472 3.816 0 50 IHAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CCC(C)C)CC2 12185954 BNTUVILWLHFMLA-UHFFFAOYSA-N 426.557 3.551 0 50 IHAA CCc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)cc(C)n1Cc1ccc(C)o1 14996891 AIYHPTUFMQYWFF-SIKLNZKXSA-N 425.573 3.663 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NC1Cc2ccccc2C1)CC3 15002177 CIFBOGCELHPAGS-SFHVURJKSA-N 428.561 3.516 0 50 IHAA COc1ccc(CN2CCN(Cc3cc(OC)c4c(c3)OCO4)CC2)cc1Br 19781902 ICHNVTCDMFLTLU-UHFFFAOYSA-N 449.345 3.513 0 50 IHAA COc1ccc(CN2CCOCC2)cc1OCC[C@@H]1CCCCN1C(=O)c1ccco1 20601668 PTDBKFONIFTHTJ-FQEVSTJZSA-N 428.529 3.584 0 50 IHAA CCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 25560786 KDSZSNNGAOOPDJ-CQSZACIVSA-N 440.780 3.762 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1Cc1ccc(Cl)cc1 39551303 LBYKTQOOPNTTNS-REWPJTCUSA-N 437.971 3.981 0 50 IHAA COc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(OC)c(C)c4)oc3C)CC2)cc1 55369386 NEDDWTSOCAUVFW-UHFFFAOYSA-N 435.524 3.934 0 50 IHAA COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C(C)C)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 238881774 BHFXHZDHXBBNKM-BBTUJRGHSA-N 436.430 3.923 0 50 IHAA O=C(Nc1ccccn1)C1CCN(Cc2cnc3c(Br)cccc3c2O)CC1 253630374 OIMMTRHDVVZDBD-UHFFFAOYSA-N 441.329 3.949 0 50 IHAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c1=O 299793718 HHMYZUGKNVPDEO-HSZRJFAPSA-N 444.535 3.628 0 50 IHAA O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCC(c3ncc4n3CCCC4)CC2)C1 469146472 UFYCLLLFPYURFB-FQEVSTJZSA-N 438.547 3.617 0 50 IHAA CC[C@@H]1CN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C[C@@]2(CCOC2)O1 478361252 LPYARTYHSZUVEK-VGOFRKELSA-N 442.516 3.545 0 50 IHAA Cc1ccc(Cn2cc(/C=C/C(=O)N3CCC(NC(N)=O)CC3)c(-c3ccccc3)n2)cc1 1875262581 RIVWLKCBWUFVHX-VAWYXSNFSA-N 443.551 3.579 0 50 IHAA O=C1[C@@H](NC(=O)N2CCC[C@@H]2CC(F)(F)F)CCN1c1cccc(OC(F)(F)F)c1 1875264112 HKVMWXVCYYWGDC-OCCSQVGLSA-N 439.356 3.817 0 50 IHAA COc1ccc(NC(=O)c2ccnc3nc(C)nn23)cc1OCc1ccc2ccccc2n1 1875365241 MOMVBUXONSYTSS-UHFFFAOYSA-N 440.463 3.821 0 50 IHAA Cc1sc(NC(=O)c2ccc(=O)n(-c3cnn(C)c3)c2)nc1-c1ccc2c(c1)CCCO2 2325735753 WRDHJLIFPKEEAH-UHFFFAOYSA-N 447.520 3.580 0 50 IHAA O=C(Nc1cccc(Br)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1 980837 SJNMIOGQBIWUEG-UHFFFAOYSA-N 430.283 3.965 0 50 IHAA COC(=O)c1ccccc1OC(=O)c1ccc(C(=O)Oc2ccccc2C(=O)OC)cc1 1174943 SFNKBDZMWLDDDO-UHFFFAOYSA-N 434.400 3.698 0 50 IHAA CC(=O)c1ccc(NC(=S)NC[C@H](C)NC(=S)Nc2ccc(C(C)=O)cc2)cc1 3305407 PNVDEOGVBCRFHS-ZDUSSCGKSA-N 428.583 3.753 0 50 IHAA COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8985804 OAZOJKNPKCHVRR-UHFFFAOYSA-N 435.552 3.927 0 50 IHAA COc1ccc(C[C@]2(CCC(=O)NCc3ccc(Cl)s3)CCC(=O)N2)cc1OC 11998050 RSADRJXEEXGQHO-NRFANRHFSA-N 436.961 3.707 0 50 IHAA COc1ncccc1C(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12223860 SKIFNOCXUBHYDK-UHFFFAOYSA-N 447.539 3.725 0 50 IHAA O=C(NCCc1cccs1)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 14986115 TZCIYEIIOVSHEU-UHFFFAOYSA-N 427.570 3.624 0 50 IHAA CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c(=O)c(C(=O)NC2CCCC2)c1 20294069 HFYJNMJYSJLELG-UHFFFAOYSA-N 448.567 3.631 0 50 IHAA O=C(C1=CCCC1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 20599816 REBZGZZJJQRCOM-OKHPUOTASA-N 433.596 3.583 0 50 IHAA O=C(Nc1cccc(C(=O)N2CCN(c3ncncc3Cl)CC2)c1)C1CCCCC1 225384717 JYUPIMUNTUMAJG-UHFFFAOYSA-N 427.936 3.611 0 50 IHAA O=C(NC[C@@H]1CCCO1)c1ccc([C@@H]2CN(Cc3ccccc3)C(=O)c3ccccc32)o1 334162878 FVGHCODMDSNXSI-SIKLNZKXSA-N 430.504 3.976 0 50 IHAA Cn1ccnc1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cc(-c2ccccc2)no1 408516274 GJDVZVVKEPHOIN-SFHVURJKSA-N 437.500 3.509 0 50 IHAA O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O 888088782 RERIIFWCTLPTKT-GVXSCFBNSA-N 431.580 3.634 0 50 IHAA O=C(c1cnc2cccnn12)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857707364 PVPMEFLHCQQOBP-QFIPXVFZSA-N 447.583 3.831 0 50 IHAA CO[C@@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)c2cnc(C)n2-c2ccccc2)C1 1875254759 HIIXBRLREPNDNE-CTNGQTDRSA-N 428.496 3.568 0 50 IHAA CSc1ccc(CCNC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCCC2)cc1 1875264508 FECDCANONYUHRE-JOCHJYFZSA-N 425.598 3.874 0 50 IHAA CCOC(=O)C12CC(CNC(=O)c3sc(NC4CC4)nc3C)(C1)O[C@H]2c1ccccc1 1875317579 DOYXOLFFBFSAJJ-NWLLBJEDSA-N 441.553 3.609 0 50 IHAA CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)[C@@H](O)c1ccc(Br)cc1)c1ccccc1 2325747331 RZXQWZXNZXIYBL-ONGXBYRLSA-N 447.373 3.891 0 50 IHAA CCc1cccc2[nH]c(C(=O)N[C@@H](CO)Cc3ccc(I)cc3)cc12 2325850911 KWHDMTDPVNSRDF-MRXNPFEDSA-N 448.304 3.668 0 50 IHAA O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(I)c1 678814 FLMRBOJKHQYONO-UHFFFAOYSA-N 432.670 3.777 0 50 IHAA CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(Cl)cc3)c2c1=O 947728 GSSGEFYUYCCVLE-UHFFFAOYSA-N 449.985 3.749 0 50 IHAA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 1150530 YFNRULPEHJMRAX-UHFFFAOYSA-N 445.324 3.575 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)cc1 1425665 YNUGUBVVQDXOMI-UHFFFAOYSA-N 435.509 3.907 0 50 IHAA CCCCCOc1ccccc1/C=c1/sc2nc(-c3ccccc3OC(C)=O)nn2c1=O 2366026 DSGPCOKNHRAGGG-RCCKNPSSSA-N 449.532 3.860 0 50 IHAA CCOC(=O)C(CC(=O)O)=C(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 3132158 TYGPFFNHUQEHAY-UHFFFAOYSA-N 430.453 3.561 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cnc(SC)nc3)C2)c(OC)c1 11953717 RXQWBGXFBPINKC-KRWDZBQOSA-N 444.601 3.524 0 50 IHAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(C(=O)COc1ccccc1)CC2 12190923 HXLQPYGLPMNDCY-JOCHJYFZSA-N 431.536 3.534 0 50 IHAA CN(Cc1nccn1C)[C@@H]1CCc2c(sc3ncn(CC4CCCCC4)c(=O)c23)C1 12218236 GBZUGNRJLCVKRE-QGZVFWFLSA-N 425.602 3.761 0 50 IHAA CN(C)CC(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 14997811 JBMXMUWUFNYXQR-RUZDIDTESA-N 446.595 3.651 0 50 IHAA COc1ccc(Cc2nnc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)s2)cc1 16648972 JNNMHTYTKBCQBS-UHFFFAOYSA-N 442.566 3.690 0 50 IHAA Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCCO 16946208 RFPCMBCJARXACM-UHFFFAOYSA-N 434.521 3.619 0 50 IHAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3nonc3C)CC2)c1 55371269 HSBSHJVGEHUEFV-UHFFFAOYSA-N 430.512 3.562 0 50 IHAA O=C(O)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2OC[C@@H]2CCCCO2)c1 170601020 DLENAGDCUFNLNX-INIZCTEOSA-N 425.890 3.787 0 50 IHAA CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 238923863 PRJMUHABANULGT-YDHLFZDLSA-N 435.904 3.783 0 50 IHAA biogenic O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CN(C(=O)c1ccccc1Cl)c1ccccc1)[C@@H]1C[C@@H]31 239175810 QQWSKVWZFKXLED-LBVXFGTMSA-N 432.907 3.997 0 50 IHAA CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@H](C)Cc1ccc(C(F)(F)F)cc1 465873397 JCERKGLNIFZKLS-VLIAUNLRSA-N 446.473 3.774 0 50 IHAA C=CC(=O)NCc1ccc(C(=O)Nc2cc(C)n(CCCOc3ccc(F)cc3)n2)cc1 768036754 VEPKIJDTFOCKEF-UHFFFAOYSA-N 436.487 3.854 0 50 IHAA CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 918006894 SZIQWKDAIFJJHV-UHFFFAOYSA-N 438.484 3.920 0 50 IHAA COc1ccc(F)cc1[C@H](C(=O)O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 1506398419 CLKBLBLDGZPHRV-GOSISDBHSA-N 427.394 3.962 0 50 IHAA O[C@H]1CN(C/C(Cl)=C/c2ccccc2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 1565528868 YDFMVXPDEBPNAS-OAFCCCTRSA-N 429.967 3.663 0 50 IHAA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772491631 OTNAVSJAMNLXPF-DMFVIFBCSA-N 432.557 3.744 0 50 IHAA Cc1ncc(C(=O)NC[C@H](c2c(F)cccc2F)N2C[C@@H](C)O[C@H](C)C2)c(C2CC2)n1 1875258950 WQOTUNRLDRYTSQ-ARGWCVDVSA-N 430.499 3.521 0 50 IHAA O=C(N[C@H]1CCCC12CN(c1nc(-c3cccnc3)nc3ccccc13)C2)c1cncs1 1875361033 PAFXLTBIHQLQRJ-FQEVSTJZSA-N 442.548 3.937 0 50 IHAA CN(C(=O)c1cnc(-c2ccc3c(c2)CCO3)s1)C1CCN(Cc2ccncc2)CC1 2325748151 LEBWZHROKPROHV-UHFFFAOYSA-N 434.565 3.877 0 50 IHAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)Cc3ccc4c(c3)OCO4)C2)[C@@H]2CCCC(=O)N12 2356141020 UYWPAMCBLFHHLN-ANULTFPQSA-N 426.557 3.622 0 50 IHAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Br)cc1 1111764 CBDXJOIADYDBPN-SFHVURJKSA-N 440.301 3.977 0 50 IHAA COc1cc(/C=C/C(=O)Nc2ccc(I)cc2)cc(OC)c1OC 1929667 UFMOJXVDMSFBOV-RUDMXATFSA-N 439.249 3.969 0 50 IHAA Cn1ncc(Cl)c1C(=O)N(C(=O)c1c(Cl)cnn1C)c1ccccc1C(F)(F)F 2758453 SFMZLFULBFBHEW-UHFFFAOYSA-N 446.216 3.966 0 50 IHAA Cc1cccc(C[C@@H](C)N2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)n1 11667983 WFGDTFVFBXOOBL-GOSISDBHSA-N 447.539 3.836 0 50 IHAA COc1cc(C[C@@]2(CCC(=O)NCc3ccc4ncccc4c3)CCC(=O)N2)ccc1F 11790796 KKEHFBHGGXFEGH-RUZDIDTESA-N 435.499 3.670 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2ccnc(Cl)c2)C1 11843045 CIXHZHDHGDNTIL-IBGZPJMESA-N 445.007 3.660 0 50 IHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N(CC3CCC3)C[C@H]3CCCO3)CCC(=O)N2)c1 12099399 JHFHUHQXHYOUTM-BWKNWUBXSA-N 446.563 3.614 0 50 IHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14539305 UFPDOXFBLDVSOJ-UHFFFAOYSA-N 442.563 3.954 0 50 IHAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N[C@H]2CCOC(C)(C)C2)c1 14995182 IHFSUJKXSRMEFX-SFHVURJKSA-N 431.577 3.569 0 50 IHAA Cn1c(CCNC(=O)CN2Cc3ccccc3O[C@H](c3ccccc3)C2)nc2ccccc21 15007902 MZLAVFIYSQLCJV-VWLOTQADSA-N 440.547 3.868 0 50 IHAA CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccco1 16225301 YGWRZDZRJJRFQM-NRFANRHFSA-N 433.508 3.789 0 50 IHAA COc1ccc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]2CCO)c(F)c1 20211557 PNBVIENCLINFAH-IBGZPJMESA-N 426.454 3.922 0 50 IHAA CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1 34984816 WIGFMKMFRGRSDE-UHFFFAOYSA-N 434.584 3.896 0 50 IHAA O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 101888810 WJAMLDSMEFYHED-YXUGBTPSSA-N 438.277 3.980 0 50 IHAA O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 247427552 SZQNGLVSIAVHAP-GHIJRLNRSA-N 440.499 3.783 0 50 IHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc2ccc(O)cc2)c2ccccc21 263586676 WWJKSIGNZYAONN-NRFANRHFSA-N 437.540 3.679 0 50 IHAA biogenic CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CCC(=O)[C@@H](C)C2(C)C)c(C(F)(F)F)c1 781312153 CMGYSSLGDLOVER-BXUZGUMPSA-N 442.434 3.787 0 50 IHAA COc1cccc(SCC(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)c1 1857691005 XQCWONVXGAUFDH-UHFFFAOYSA-N 433.551 3.638 0 50 IHAA CCc1c(C(=O)Nc2cncc(-c3nncn3C)c2)cnn1-c1ccc(C(F)(F)F)cc1 1875262349 UGLQDMHSBPEXLG-UHFFFAOYSA-N 441.417 3.896 0 50 IHAA COC(=O)N(C)CCCc1nc(-c2ccc(N3CCCC3)cc2)nn1[C@H]1CCCOC1 1875340445 BDRIBTWXXRGZDI-FQEVSTJZSA-N 427.549 3.528 0 50 IHAA COc1ccc2c(c1)[C@@](CO)(NC(=O)Nc1cc(F)c(Br)c(F)c1)CC2 2325851002 MUQWUOAGBNNESX-GOSISDBHSA-N 427.245 3.691 0 50 IHAA C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)c1ccccc1 664804 SIWCTDIXRQWLJK-RTBURBONSA-N 438.549 3.982 0 50 IHAA COc1cc(C(=O)Oc2cc3c4c(c2)[C@@H](C)CC(C)(C)N4C(=O)C3=O)cc(OC)c1OC 2153981 IQYQGIUXFHKJQN-LBPRGKRZSA-N 439.464 3.747 0 50 IHAA biogenic COCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 2742402 PTPIWPFXPQTZAV-UHFFFAOYSA-N 443.223 3.554 0 50 IHAA Cc1ccc2nc(COc3cccc(NC(=O)COc4ccc(F)cc4)c3)cc(=O)n2c1 8619638 UUJYHKSUQPTAHY-UHFFFAOYSA-N 433.439 3.739 0 50 IHAA O=C(NCc1ccco1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1 8666206 CFDZIYHZSQBIHN-ZDLGFXPLSA-N 426.270 3.524 0 50 IHAA COc1ccccc1[C@@H]1CCCN1C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C)C1=O 11788072 XGWBIGBGJWSESP-YADARESESA-N 440.927 3.729 0 50 IHAA O=C(CC[C@@H]1CCCN(Cc2cccc(F)c2F)C1)N1CCN(c2ccccn2)CC1 11816384 RUYKFXLACWGTHK-IBGZPJMESA-N 428.527 3.701 0 50 IHAA Cc1nc(CN(C)C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)cs1 11910588 NDMLNRLLFTUFFD-UHFFFAOYSA-N 430.537 3.773 0 50 IHAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1cccnc1)C2 12078818 WHXMJEFAWXWROO-IVZQSRNASA-N 435.549 3.695 0 50 IHAA Cc1ccc(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)c(Cl)c1 12447181 YWUBNPDMYCBHKR-UHFFFAOYSA-N 448.910 3.765 0 50 IHAA Cc1noc(C)c1CC(=O)NCc1nnc(SCc2ccccc2F)n1CC(C)C 14966149 BYCCPNFNUQQEMB-UHFFFAOYSA-N 431.537 3.829 0 50 IHAA O=C(NCCc1ccc(F)cc1)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 61717769 OJCGINWLQQSNAQ-UHFFFAOYSA-N 444.514 3.506 0 50 IHAA COc1ccc([C@@H]2CCN(C(=O)C3(C(=O)N4CC[C@H](c5ccc(OC)cc5)C4)CC3)C2)cc1 170593620 JOSGTUBZYNSALV-SZPZYZBQSA-N 448.563 3.816 0 50 IHAA Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)[C@H](C)c1ccccc1Br 195733114 ANGWYLVJCFDYSZ-CYBMUJFWSA-N 446.388 3.543 0 50 IHAA Cn1ccnc1[C@@H]1CCCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)C1 225577747 AVEDTPLSGPOLMF-NHCUHLMSSA-N 430.552 3.832 0 50 IHAA CC[C@](C)(CNC(=O)Nc1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1C)N1CCOCC1 229831838 GGHXKRDKCXAJAU-MPCDZSKCSA-N 444.620 3.736 0 50 IHAA COC(=O)c1csc(N2N=C3CC[C@H](c4ccccc4)C[C@H]3[C@]2(O)C(F)(F)F)n1 247811281 CRGDPZWFEPSJKV-JCGVRSQUSA-N 425.432 3.941 0 50 IHAA O=C(O)[C@H]1c2ccccc2CCN1C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 431461943 WWXKPDZZQPUYED-OAQYLSRUSA-N 448.548 3.507 0 50 IHAA Cc1nc[nH]c1CN(CCN(C)C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1704302820 BQFZGMXMILVWLI-UHFFFAOYSA-N 436.400 3.889 0 50 IHAA COC(=O)C[C@@H]1CC[C@H]2CN(C(=O)c3nc(C(F)(F)F)n4c3CCCC4)CC[C@H]2C1 1875330019 JWMXWXTYEXXOHA-ILXRZTDVSA-N 427.467 3.680 0 50 IHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 1127834 TUXBOVDDGQRUBP-UHFFFAOYSA-N 444.896 3.903 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2[C@H]1c1ccc(OC)c(OC)c1 1202645 WPTHSSQZPKKFLL-NRFANRHFSA-N 438.505 3.664 0 50 IHAA COc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccccc2)cc1OC 4034357 KQQVLLMQQAJDIF-VWLOTQADSA-N 436.552 3.991 0 50 IHAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 6491944 XYSBXWHOPFBPGQ-OVCLIPMQSA-N 435.841 3.898 0 50 IHAA O=C(NCc1ccccn1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 9410572 MDRYMFTVWPUVFC-KBXCAEBGSA-N 445.401 3.597 0 50 IHAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)CCO)cnc2n1CCC(C)C 14742967 GNGZGYPZIWUWEZ-OAHLLOKOSA-N 442.516 3.897 0 50 IHAA COc1ccc(Cn2c(=O)c(CN(C)CCn3cccn3)cc3cc4c(cc32)CCC4)cc1 15067668 CZQQDLWWUCLGRD-UHFFFAOYSA-N 442.563 3.876 0 50 IHAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)c2ccc(Cn3cnnn3)cc2)cc1 15070978 LYKGGVPNJTUEKU-JOCHJYFZSA-N 441.539 3.659 0 50 IHAA CCc1nc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c(C)[nH]1 15076461 GOYZXDDOWMFECU-SFHVURJKSA-N 428.577 3.606 0 50 IHAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(F)cc(F)c3)n2)ccc1C 16648452 QNKFQDDDXVMXFA-ZDUSSCGKSA-N 426.423 3.655 0 50 IHAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCCN1CCOCC1 19646531 XGRULHGJUMCWCC-UHFFFAOYSA-N 447.626 3.524 0 50 IHAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H](NCc1cccc(F)c1)CC3 19741311 KVFRVXZUBRIYAI-LJQANCHMSA-N 434.540 3.882 0 50 IHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cc3ccccc3o1)CC2 20911276 NDCZFCSYQIBNFF-IBGZPJMESA-N 443.551 3.893 0 50 IHAA COc1cc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccc(Cl)cc3)C2)cc(OC)c1 39551819 QUNINVZODUAFNZ-OFNKIYASSA-N 445.991 3.615 0 50 IHAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1 72442251 MPQSWDNKKOEQEW-UHFFFAOYSA-N 434.466 3.840 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C 101228460 SWRWWTDDKKIXBK-PTRHGPIFSA-N 429.472 3.655 0 50 IHAA O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)Nc1nc2c(s1)CCCCCC2 111179406 CFYCBIWVCSONLH-UHFFFAOYSA-N 439.516 3.914 0 50 IHAA C[C@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)[C@@H]1CCCCN1C(=O)c1cccs1 170596552 QOJMGONMYUKNHN-PXNSSMCTSA-N 429.561 3.615 0 50 IHAA COc1cccc([C@@H](C)N[C@@H](C)C(=O)NCCC2=CCN(C(=O)OC(C)(C)C)CC2)c1 225467201 HKEUMLVRKAYWLK-MSOLQXFVSA-N 431.577 3.808 0 50 IHAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2c(F)cccc2F)CC1 225538558 FEIVBKUKTJNIIF-DEOSSOPVSA-N 449.501 3.780 0 50 IHAA C[C@H](c1ccccc1)[C@](C)(O)C(=O)OCCCOC(=O)[C@@](C)(O)[C@H](C)c1ccccc1 252511794 KNIKKEJWUBPJRE-WHBJXLRSSA-N 428.525 3.572 0 50 IHAA COCCCn1c(COCc2ccccc2)nnc1N1CCO[C@H](c2ccc(F)cc2)C1 253397846 XMCSPQGRQANEMO-QFIPXVFZSA-N 440.519 3.748 0 50 IHAA O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCCC[C@@H]1CN1CCOCC1 828184187 LRDFGTORNHGNQV-HXUWFJFHSA-N 432.524 3.731 0 50 IHAA CO[C@H]1C[C@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)c2cnc(C)n2-c2ccccc2)C1 1875254761 HIIXBRLREPNDNE-PZJWPPBQSA-N 428.496 3.568 0 50 IHAA C=CC(=O)N(C)c1ccc(C(=O)N2C[C@@H](NC(=O)OC(C)(C)C)CC23CCCC3)cc1 1875374043 YNYNCIRVDXCRKD-SFHVURJKSA-N 427.545 3.887 0 50 IHAA CCOc1ccc(CC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1OCC 720602 CEXBWRNKSAOWKS-UHFFFAOYSA-N 435.498 3.608 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Cl)cc(OC)c1OC 1171605 NLZMXJLHWJTMSU-SFHVURJKSA-N 432.929 3.850 0 50 IHAA CC(=O)Nc1ccccc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O 1208037 HUCHVAKJKFTKLS-UHFFFAOYSA-N 425.400 3.614 0 50 IHAA COc1ccc(NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1OC 2389046 ADSCIOFMDNPRCP-CQSZACIVSA-N 442.796 3.849 0 50 IHAA CCOC(=O)c1sc2ncn3nc([C@H](C)Cn4cc(Br)cn4)nc3c2c1C 2790268 MAUSKTHTXLQUAY-SECBINFHSA-N 449.334 3.587 0 50 IHAA COC(=O)c1cc(CNC(=O)c2cc(C(C)C)n[nH]2)cc(NC(=O)C2CCCCC2)c1 12241515 OWSDKLDQHSNQJA-UHFFFAOYSA-N 426.517 3.769 0 50 IHAA COC[C@H]1CCCN(C(=O)c2cc(OC)ccc2OC2CCN(C3CCCC3)CC2)C1 12705587 HRPSTFLUDKNHKN-IBGZPJMESA-N 430.589 3.980 0 50 IHAA Cc1c(CN2CCN(C3CCN(C(C)C)CC3)[C@@H](CCO)C2)[nH]c2c(Cl)cccc12 20993764 XMYCBSSSVCUQTD-FQEVSTJZSA-N 433.040 3.871 0 50 IHAA CC1=C[C@H]([C@@H]2CC(=O)N(c3ccccc3C)C2=O)C[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12 245255642 JQRMVDOOOSTCBW-XHOYROJHSA-N 442.515 3.955 0 50 IHAA COc1cccc(CNCC[C@@H]2CCC(=O)N2CCc2nc3cc(Cl)ccc3[nH]2)c1 299788671 ZHIBYDWMLYCMTJ-SFHVURJKSA-N 426.948 3.938 0 50 IHAA CC[C@H]1CN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C[C@]2(CCOC2)O1 478361251 LPYARTYHSZUVEK-JTSKRJEESA-N 442.516 3.545 0 50 IHAA Cc1ccc(C(=O)N2CCN(C(=O)N[C@H]3CC(C)(C)Oc4cc(F)ccc43)CC2)s1 482917371 PCQQRDUYYCWBNV-KRWDZBQOSA-N 431.533 3.965 0 50 IHAA COc1ccc2[nH]c(CN3CCCCN4CCCC[C@H]4CC(=O)NCCC3)c(C)c2c1 2100533607 ASSRUHMMASJVMC-FQEVSTJZSA-N 426.605 3.832 0 50 IHAA Cc1ncc(-c2ccccc2)cc1NC(=O)N[C@H](C)c1ccc(-n2cc(C(N)=O)nn2)cc1 2325708935 SPPVZBHQOOIAMN-OAHLLOKOSA-N 441.495 3.619 0 50 IHAA COc1ccc(OC)c(-c2csc(NC(=O)c3nn(C)c(C)c3Br)n2)c1 653667 CLXKIYUAKDUWEP-UHFFFAOYSA-N 437.319 3.884 0 50 IHAA O=C(Nc1ccc(Br)cc1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 1142470 RQAWJXJERHRKDG-UHFFFAOYSA-N 436.265 3.694 0 50 IHAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 1185915 OOZFLYZHFAASFI-UHFFFAOYSA-N 427.551 3.808 0 50 IHAA NC(=O)CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1 2461008 UVBCYCNGEMRVOA-UHFFFAOYSA-N 426.878 3.544 0 50 IHAA COC(=O)[C@@]1(C(F)(F)F)N=C2C=CC(Br)=CN2C(c2ccc(F)cc2)=N1 3618101 PBIRLXWFIBNXAA-OAHLLOKOSA-N 432.171 3.524 0 50 IHAA CCOC(=O)CN1C(=O)S/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O 6173555 YJLCNFNUZLPIKF-XNTDXEJSSA-N 435.299 3.839 0 50 IHAA CC(C)c1c(C(=O)NCCc2ccncc2)cnn1-c1nccc(-c2ccccc2F)n1 12243901 KXGTWTMOQQBGQR-UHFFFAOYSA-N 430.487 3.959 0 50 IHAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(C(=O)c2cn3ccsc3n2)C1 12447404 MQYKBTGKEQYUIV-QFIPXVFZSA-N 427.526 3.650 0 50 IHAA CN(C[C@H]1Cc2ccccc2CN1C)C(=O)c1cc(COc2c(F)cccc2F)on1 23128429 IIDMCGSLIMOVIL-QGZVFWFLSA-N 427.451 3.661 0 50 IHAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(CC[C@H](C)O)CC1 39393593 JHKUGBWXJHEUQL-BKMJKUGQSA-N 425.617 3.624 0 50 IHAA COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cnc2c(c1)CCCN2C(=O)C(C)(C)C 66054366 KGZNWUAFDKEFFW-ZWKOTPCHSA-N 445.560 3.530 0 50 IHAA in-vitro O=C(NCCc1ccccc1)[C@@H]1CCCN(C2CCN(c3ccc(Cl)cn3)CC2)C1 82108380 NXTRJDXQWVWFJT-HXUWFJFHSA-N 426.992 3.775 0 50 IHAA Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1 96917507 IMHZCCZYPHJVMS-UHFFFAOYSA-N 426.473 3.565 0 50 IHAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)ccc2N2CCOCC2)cc1 100630505 LXLMNQYOCCULEM-OYRHEFFESA-N 445.519 3.540 0 50 IHAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCS(=O)(=O)C3)c2C(=O)OC(C)(C)C)C1 170607581 GCUPJYBUWHDRGZ-CHWSQXEVSA-N 427.588 3.592 0 50 IHAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(C)CC(=O)[C@@]32O)C1 257348144 BTCDWECIWQGRNF-FYRXVXNGSA-N 434.573 3.823 0 50 IHAA Cc1ccccc1[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 759298980 PIUHYBPQADVPAF-ZEQRLZLVSA-N 440.499 3.763 0 50 IHAA O=C([C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1)N1CCC(c2c[nH]c3ncccc23)CC1 919750058 PPWBTZPKDJRJHC-FQEVSTJZSA-N 428.536 3.811 0 50 IHAA 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IHAA CCOc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239121240 JNZQZRHVKSSGPE-CSCWZEDUSA-N 428.488 3.895 0 50 IHAA COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(Cc1ccc(C(C)C)cc1)CC2 299764526 IQORJFWIDQPHST-UHFFFAOYSA-N 439.600 3.815 0 50 IHAA CC(C)c1ccc(Cn2nccc2NC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)cc1 429554281 RQMCWJUTVGVABD-UHFFFAOYSA-N 431.500 3.583 0 50 IHAA O=C(COc1ccc(C(=O)N2CCC([C@H](O)c3cccs3)CC2)cc1)N1CCCCC1 1506429760 UWVHQUCUBHKRGF-QHCPKHFHSA-N 442.581 3.725 0 50 IHAA CC[C@H](NC(=O)c1ccc(C(=O)N[C@H](CC)c2cnn(CC)c2)s1)c1cnn(CC)c1 2325734825 JWEMNECOIGGBIV-HDICACEKSA-N 442.589 3.943 0 50 IHAA COC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1[C@@H](C(=O)OC)CC2 729909 CJYHZMKQISGERE-JTQLQIEISA-N 438.299 3.752 0 50 IHAA CCOC(=O)C1=C(CSCc2ccccc2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 1423130 OHNYVWKWUZNOJT-FQEVSTJZSA-N 426.494 3.520 0 50 IHAA CCOC(=O)c1c(NC(=O)c2cnccn2)sc(C(=O)Nc2ccccc2OC)c1C 2759942 GNSOYCVMEWLMER-UHFFFAOYSA-N 440.481 3.536 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(F)c1)Cc1ccccc1 2869472 YXCCLCZBQSJBCF-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA CSc1nc(NN2C(=O)c3ccccc3C2=O)c2c3c(sc2n1)COC(C)(C)C3 2883139 GQLVJBRUWBHLHR-UHFFFAOYSA-N 426.523 3.888 0 50 IHAA O=C(NCc1c[nH]nc1-c1ccc(F)cc1)[C@H]1CCC(=O)N(CCCc2ccccc2)C1 11664344 HIIMIXMWVJMVKJ-FQEVSTJZSA-N 434.515 3.703 0 50 IHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc(C)[nH]n2)O3)c1 11910505 UJAITXWTKJSRBJ-MRXNPFEDSA-N 427.888 3.789 0 50 IHAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cc(CC(C)C)[nH]n2)CC1 11935171 LQPFIGXNFRFFRV-UHFFFAOYSA-N 426.561 3.552 0 50 IHAA CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCCC[C@H]2c2ccccn2)nn1 12164745 SACOQNABIMKMET-NRFANRHFSA-N 435.503 3.780 0 50 IHAA COc1cccc(C(=O)N2CCN(c3nncc(-c4ccc5ccccc5c4)n3)CC2)c1 12592377 QXZPVMSZEOGPGO-UHFFFAOYSA-N 425.492 3.663 0 50 IHAA COc1ccc(CCN(C)[C@H]2CCCN(C(=O)NCCc3ccccc3)C2)cc1OC 15078963 UIXYGVNKNYJVGR-QFIPXVFZSA-N 425.573 3.595 0 50 IHAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OC(C)(C)C)cc(Br)c1OC 16361280 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Cc1ccccc1-c1ncc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)cn1 19534847 YAMUJXLFPWVUJE-NRFANRHFSA-N 438.522 3.799 0 50 IHAA CCOC(=O)C[C@@H](CC(C)C)NC(=O)c1cc(COc2cccc3cnccc23)on1 20500986 JEFZAPDYQVPVIT-QGZVFWFLSA-N 425.485 3.900 0 50 IHAA O=C(c1nccc2ccccc12)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778026 UKRNRDNLWGEQPU-GOSISDBHSA-N 437.463 3.631 0 50 IHAA COc1ccc(CCNC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc1OC 169779601 WOXKFTPHMKHAJI-QFIPXVFZSA-N 441.915 3.798 0 50 IHAA COc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c(OC)cc1C 231423380 GELXKIADRVVPRO-UHFFFAOYSA-N 445.368 3.830 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@H](c4ccco4)[C@H]3C2=O)cc1 238901058 KRTFUMFAYMRUBY-YPAWHYETSA-N 446.459 3.816 0 50 IHAA CC(C)(C)OC(=O)N1CCCC(C)(C)[C@@H]1C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1 253418325 CHNJWSGXPNKPLY-FQEVSTJZSA-N 443.544 3.700 0 50 IHAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1Cc2ccccc2C(=O)O1)OCCO3 817339394 HBKVZOXIXHUACA-QMHKHESXSA-N 433.504 3.955 0 50 IHAA 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ODGHDUVSUOMUIG-XMMPIXPASA-N 431.596 3.530 0 50 IHAA COCc1nc2cccnc2n1C1CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC1 12191134 FQAVWHPEDSCZTH-OAHLLOKOSA-N 428.920 3.862 0 50 IHAA Cc1cccn2c(CNCC[C@@H]3COc4ccccc4O3)c(C(=O)N3CCCCC3)nc12 12317880 SXBZJFIHKBEDLU-LJQANCHMSA-N 434.540 3.589 0 50 IHAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C1 12372747 UDQVJKNNTCYMHD-CQSZACIVSA-N 437.899 3.767 0 50 IHAA CC(C)N(Cc1nccn1C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12430598 IYORKJHGOYKISB-UHFFFAOYSA-N 447.583 3.909 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@@H](NCCc1cccnc1)CC3 15002893 PNKWWEZWKLROFY-IBGZPJMESA-N 434.540 3.730 0 50 IHAA CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)CCn3c(CO)nc4ccccc43)C2)cc1 15062918 CRMDLQOFKYQQSF-QHCPKHFHSA-N 448.611 3.898 0 50 IHAA COc1ccc(-c2cc(=O)[nH]c(SCC(=O)Nc3ccc(Br)cc3)n2)cc1 18250808 UPFDMAOMOCELPM-UHFFFAOYSA-N 446.326 3.939 0 50 IHAA Cc1cnc(CN[C@@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)cn1 20909586 MNWXQYBDJBHOPL-GOSISDBHSA-N 449.555 3.585 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)Cc2cccs2)C1)N1CCN(Cc2ccccc2)CC1 20910881 KYUIHXWMYIGIGQ-JOCHJYFZSA-N 439.625 3.654 0 50 IHAA c1cnc2c(CN3CCC[C@@H](N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)cccc2c1 20913526 ZMPAYUWWKLNPQM-XMMPIXPASA-N 444.579 3.746 0 50 IHAA Cc1c(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 239284731 BYUPTSUDIBDNOR-LYEQHPFYSA-N 439.737 3.769 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl)C(=O)OC 252517475 JLTFFELJKDPHEW-LIXBPZJASA-N 439.343 3.961 0 50 IHAA C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]12C 257358868 WVULKSPCQVQLCU-NWPWQZJGSA-N 449.632 3.594 0 50 IHAA COC(=O)c1cn(C[C@@H](c2ccccc2OC)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263587842 LXCNZDSWQVQEAV-SFHVURJKSA-N 442.475 3.785 0 50 IHAA CCOc1ccccc1C(=O)NCC(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1 473224233 DWGHGXPBLNLJBC-NRFANRHFSA-N 432.524 3.959 0 50 IHAA CCOc1cc(-c2nn3c([C@@H]4CCCN(C)C4)nnc3s2)cc(OCC)c1OCC 823362660 QBBTWLNYPJMLRH-CQSZACIVSA-N 431.562 3.858 0 50 IHAA CCSc1nc2ccccc2c(=O)n1NC(=O)C(O)(c1ccccc1)c1ccccc1 952963131 DEESABUGLSBSNL-UHFFFAOYSA-N 431.517 3.515 0 50 IHAA CC1CCC(CC(=O)N=[S@@](C)(=O)C2CCN(C(=O)[C@@H](C)Oc3cccnc3)CC2)CC1 2332239137 XZCDVAUZQVTREU-WMAKNNIUSA-N 449.617 3.681 0 50 IHAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 1138586 MQKSUVZPMQKLND-UHFFFAOYSA-N 434.439 3.934 0 50 IHAA CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(OC)cc2OC)cc1 1156717 VDJYCNALKLYPGC-HXUWFJFHSA-N 427.526 3.534 0 50 IHAA COc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1162872 HYJZNODKZMJVAS-UHFFFAOYSA-N 428.485 3.664 0 50 IHAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 1203255 FNYKJBXEPQOQQW-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA Cc1nn(C)cc1CN(C)C(=O)[C@@H](C)n1nc(C(F)(F)F)c(Br)c1C1CC1 2777967 ZQKOZBBVPQWPNJ-SNVBAGLBSA-N 448.287 3.803 0 50 IHAA O=C(CC[C@@]1(Cc2ccsc2)CCC(=O)N1)N[C@@H](CCn1ccnc1)c1ccccc1 11790006 RGTPPVHBFNUVHJ-URXFXBBRSA-N 436.581 3.864 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)c2cccc(N3CCNC3=O)c2)C1 12072636 GRBXKLKZQLEYOF-NRFANRHFSA-N 429.524 3.845 0 50 IHAA COC[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)C1 12281373 BIKGXNCTNVJMRO-OSPHWJPCSA-N 446.975 3.554 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 12298788 UXTDYLJTGKLMIM-AREMUKBSSA-N 435.568 3.913 0 50 IHAA O=C(NCc1cc2ccccc2s1)c1cc(COc2ccc(-n3cncn3)cc2)on1 12299547 AZEZYZLSCOGDID-UHFFFAOYSA-N 431.477 3.979 0 50 IHAA Cc1ccc2nc([C@@H](C)NC(=O)c3cn(C(C)C)cc(C(=O)NC(C)(C)C)c3=O)[nH]c2c1 15070167 YOMMRAAUKJFVLD-OAHLLOKOSA-N 437.544 3.633 0 50 IHAA CCOC(=O)N1CCN(Cc2nc(Nc3ccc4c(c3)OCO4)c3cccc(C)c3n2)CC1 19760230 VZVQKBODZCPYNL-UHFFFAOYSA-N 449.511 3.685 0 50 IHAA CCC(CC)C(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@@H]1CCCO1 20233448 SBVIQUYIYZVSDE-IBGZPJMESA-N 427.545 3.973 0 50 IHAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)C2CCC2)CC1 20255181 HEGPPZJFSKZSFM-XMMPIXPASA-N 426.580 3.949 0 50 IHAA C[C@H](OC(=O)c1cc(Br)cc2[nH]cnc12)C(=O)N(C)Cc1cccc(F)c1 225840512 GXFZLBUBHJJXFX-NSHDSACASA-N 434.265 3.668 0 50 IHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2[C@@H]2CCCN21 229885423 CZLNOORALBDGNW-RMRDIRSESA-N 429.303 3.829 0 50 IHAA Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)cnn1-c1ccc(Br)cc1 237752592 BSVVAAUVSBBKLL-IBGZPJMESA-N 440.297 3.595 0 50 IHAA Cc1c(CC(=O)Nc2ccc(OCCN3CCCCC3)cc2)c(=O)oc2cc(O)ccc12 409415084 SSSDFYLODJMLTF-UHFFFAOYSA-N 436.508 3.853 0 50 IHAA biogenic Cc1cc2c(cc1C)[C@H](C(=O)N1CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC1)CO2 473929154 BZENWNUGYAMHDK-OXJNMPFZSA-N 448.519 3.620 0 50 IHAA FC(F)(F)c1ccc([C@H](CNC(=S)NCc2cccs2)N2CCOCC2)cc1 749773410 FDTAXFNGZZFCEV-KRWDZBQOSA-N 429.533 3.805 0 50 IHAA COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc(C)c2ccccc2n1 1335801300 CABNQVUTDQRVIK-OAQYLSRUSA-N 434.492 3.863 0 50 IHAA CN(C[C@@H](O)COc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2c(c1)SCC(=O)N2 1471149936 HFMOVGIHGVHOOS-CQSZACIVSA-N 441.336 3.550 0 50 IHAA O[C@@H](c1ccccc1)[C@@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)CN1CCCC1 1875258390 OTUNDMOWLGNXPN-DHLKQENFSA-N 439.563 3.971 0 50 IHAA CCc1ncnc(N2Cc3ccccc3C[C@H]2CNC(=O)c2c(C)ccc3n[nH]cc23)c1F 1875358981 PIDSNDFUXCRCGG-SFHVURJKSA-N 444.514 3.724 0 50 IHAA CCCNc1ccc(C(N)=O)cc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 2325824859 TXTXRIKDUSJYEG-UHFFFAOYSA-N 426.542 3.627 0 50 IHAA COc1ccc(C)cc1N(CC(=O)NCc1ccccc1C)S(=O)(=O)c1ccccc1 670218 MSMBFWRBPHVVJD-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA COc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 833402 ZAGFVNHSKRXKBE-UHFFFAOYSA-N 426.494 3.892 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 884643 LJZWKJKPIRDSJM-SJLPKXTDSA-N 432.450 3.824 0 50 IHAA Cc1cc(C)n(C[C@@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)n1 895725 WPZBXCJHCWUDAV-HSZRJFAPSA-N 435.549 3.910 0 50 IHAA COC(=O)c1sc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)c(C(=O)OC)c1C 1113024 QEGKEFIWLNLHHG-NSHDSACASA-N 425.890 3.998 0 50 IHAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 1203199 SGNKJAZJARROKO-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA CC[C@H](C)NC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 7991209 DWBQWYOYMFYVRN-RWGOJESNSA-N 426.513 3.538 0 50 IHAA Cc1cc(C(=O)N2CCC(n3c(CC4CCCC4)nc4cccnc43)CC2)c(=O)[nH]c1C 12149135 DREFWDRHMMWKJP-UHFFFAOYSA-N 433.556 3.946 0 50 IHAA COCc1ccc(CN2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)o1 12701237 DLFDRKUXNZSWIV-QHCPKHFHSA-N 439.600 3.809 0 50 IHAA COc1cccc(CNC(=O)c2cc(-c3ccc(C)s3)cc(-n3cnnn3)c2)c1OC 14886651 SVHRQFFSOQGKCE-UHFFFAOYSA-N 435.509 3.646 0 50 IHAA COC(=O)[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1c1ccc(=O)oc1 257346917 FCBMOZHERSIGKF-FIRVSDCBSA-N 444.568 3.641 0 50 IHAA C[C@H](C(=O)NC[C@@]1(O)[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41)c1cccc(C(=O)c2ccccc2)c1 427993957 FXRXCTKIVQQXOQ-KVBZLHCGSA-N 427.544 3.646 0 50 IHAA O=C(N[C@H](Cn1ccc(C(F)(F)F)n1)C(=O)O)OCC1c2ccccc2-c2ccccc21 722972835 ACNLZHGQCZXOSU-GOSISDBHSA-N 445.397 3.894 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N[C@H](C)[C@@H](O)c2cccc(F)c2)CC1 771740524 IKRYBTGKVFIEJK-SPLOXXLWSA-N 448.922 3.578 0 50 IHAA COc1cc2c(cc1OC)[C@H](c1cccnc1)N(C(=O)c1cnn3cc(C)ccc13)CC2 1772701280 LDQUGAZAUISEPZ-DEOSSOPVSA-N 428.492 3.843 0 50 IHAA Cn1ncc(C(=O)NC[C@]2(c3ccccc3)C[C@@H](NC(=O)c3ccoc3Cl)C2)c1Cl 1875327263 RVCQQDYEYPYONY-QCKZDCLWSA-N 447.322 3.580 0 50 IHAA COc1cc(OC)c(N2C[C@@H](C(=O)N[C@@H]3CCc4ccc(C)cc43)CC2=O)cc1Cl 2325722622 JXWCFHPFXRGRBA-MAUKXSAKSA-N 428.916 3.822 0 50 IHAA CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1 1159899 JDNBLVJDCLEQCI-UHFFFAOYSA-N 436.324 3.899 0 50 IHAA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)NCc2cccnc2)c1 1162308 NZPMJDXRJSKMRT-UHFFFAOYSA-N 446.326 3.575 0 50 IHAA COC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 1206815 YECINMIAAUBKJF-UHFFFAOYSA-N 438.505 3.692 0 50 IHAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1cc2ccccc2oc1=O 2463857 CMNAYBYWSOAUEH-SANMLTNESA-N 425.440 3.800 0 50 IHAA COc1ccc(Cl)cc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(C)cc1 2962873 PHHUZEWIXJLNOU-UHFFFAOYSA-N 436.961 3.865 0 50 IHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@@H]2CCCN(C)C2)O3)c1 11975646 HQYNQJIRQUUSMS-BEFAXECRSA-N 444.959 3.786 0 50 IHAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2cc(C)nn2C)CC1 12181282 NVQCNAIQGSOQGC-UHFFFAOYSA-N 435.450 3.721 0 50 IHAA COc1ccc([C@@H](C)NC(=O)c2cn(C(C)C)cc(C(=O)N(C)CC(C)C)c2=O)cc1 12281915 FQCOMHSBXJIJAZ-QGZVFWFLSA-N 427.545 3.657 0 50 IHAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3cnccn3)C2)cc1Cl 12704390 JNUAFFSKZHGZNW-MRXNPFEDSA-N 430.936 3.729 0 50 IHAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 13424054 MKJPSPWANYVPCA-DHDCSXOGSA-N 438.914 3.563 0 50 IHAA COc1ccccc1CN1CCN([C@@H]2CCC(=O)N(Cc3cccc(F)c3)CC2)CC1 20538586 BIUNEVCNPDHHPZ-HSZRJFAPSA-N 425.548 3.533 0 50 IHAA Cc1nonc1CN(C)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 20601757 LTMSXNBDXLDNNP-UHFFFAOYSA-N 430.940 3.717 0 50 IHAA CCCN1CCN(c2ccc(NC(=O)CSCc3ccccn3)c(OCC)c2)CC1 170606084 QXRSOFVLYLHUDB-UHFFFAOYSA-N 428.602 3.884 0 50 IHAA CC(=O)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239229118 USQQQIOFMAIXEB-RCTKEMKKSA-N 427.456 3.666 0 50 IHAA O=C(COC(=O)[C@H]1C[C@H]1c1ccco1)NCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 241316925 LWCYXXKUUJQDAI-OHLVHEOESA-N 436.346 3.776 0 50 IHAA Cc1cc(COC(=O)c2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2)on1 242263324 XYDFJAZKWGYJQD-VGSWGCGISA-N 432.542 3.929 0 50 IHAA CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H](C(C)=O)[C@]3(C)C[C@@H](OC(C)=O)[C@H]2[C@@]2(C)CCC(=O)C[C@H]12 257348437 FNUFMOJRTSZHES-SAEIKLTMSA-N 432.557 3.887 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(Br)c2)c(C)c1 1127157 DZPITVWOFHEFHA-UHFFFAOYSA-N 425.348 3.634 0 50 IHAA CN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(Br)cc1 1163352 FADQFHNOIWWCJP-UHFFFAOYSA-N 433.327 3.862 0 50 IHAA Cc1cc(Br)ccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 1175416 PXXWDDSTHKYWSI-HNNXBMFYSA-N 443.297 3.785 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccccc2)ccc1Br 1230412 CCBMFVKTQLGYHL-UHFFFAOYSA-N 426.332 3.837 0 50 IHAA Cc1cc(C(F)(F)F)nn1CCc1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2808314 SPSFJIMTJKCAIY-UHFFFAOYSA-N 433.463 3.567 0 50 IHAA COC(=O)C(C)(C)[C@H]1c2c(ccc3ccccc23)OC(=O)[C@@H]1C(=O)NCc1ccccc1 2841585 YNDZCVDCPKJDSR-VXKWHMMOSA-N 431.488 3.974 0 50 IHAA Cc1ncc(C[n+]2csc(CCOC(=O)CC34CC5CC(CC(C5)C3)C4)c2C)c(N)n1 8398853 QZHVTDMGCHUGCM-UHFFFAOYSA-N 441.621 3.765 0 50 IHAA O=C(c1ccccc1)C1CCN(C(=O)[C@@H]2CCC(=O)N(CCCc3ccccc3)C2)CC1 11773355 OKBMTNNNSNTSSH-XMMPIXPASA-N 432.564 3.979 0 50 IHAA CN(C)CCOc1cccc(CN(Cc2ccccn2)C(=O)c2cn3ccccc3n2)c1 12241150 USTFUTIFZNUMHD-UHFFFAOYSA-N 429.524 3.512 0 50 IHAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(O)c(OC)c3)CC2)c1 12587882 PJYZWWPKYFIJJK-UHFFFAOYSA-N 440.540 3.689 0 50 IHAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)NCCC3=CC[C@H]4C[C@@H]3C4(C)C)c2)s1 14886146 VWXSBQZLHOYIKZ-WMZOPIPTSA-N 440.569 3.898 0 50 IHAA O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 16488150 ZEYVLOSDDQLQTF-ZDUSSCGKSA-N 441.322 3.628 0 50 IHAA O=C1N[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@@](O)(C(F)(F)F)N1 100675445 SCVHLNZCSIMTDW-JJRVBVJISA-N 443.219 3.553 0 50 IHAA Cc1cn2nc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2c(N2CCSCC2)n1 169749836 GOOJBXZOYHSWNC-UHFFFAOYSA-N 435.475 3.540 0 50 IHAA Cn1ccnc1[C@H]1CCCN(C(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)C1 225577775 AVEDTPLSGPOLMF-SFTDATJTSA-N 430.552 3.832 0 50 IHAA CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](C(=O)N[C@@H](c2c(F)cccc2F)C(F)(F)F)O1 225767880 UHDOJUTZSBKLPA-DGFSRKRXSA-N 438.393 3.757 0 50 IHAA COC(=O)c1ccc(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1F 464769971 AVACHHUGRKMHGJ-RUZDIDTESA-N 432.451 3.802 0 50 IHAA C[C@H](CNC(=O)c1cccc(-c2cnc3nc(O)n(C)c3c2)c1)COCc1ccccc1 475230541 HNRXLLRLJLGKDC-QGZVFWFLSA-N 430.508 3.924 0 50 IHAA O=C(C1Cc2ccccc2C1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2Cc1ccccc1 2356158415 JIUJVLRGBZNTDX-RSYZFUPGSA-N 428.576 3.872 0 50 IHAA CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCCCC1 11412054 FZQXIEFPZJKCOF-UHFFFAOYSA-N 435.981 3.627 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(C(=O)CCCCc3ccccc3)C2)CC1 12051880 PJQKRKLJFCSZMG-HSZRJFAPSA-N 427.633 3.971 0 50 IHAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1=O 12243552 ZWPKXPYLJJEFJI-QHCPKHFHSA-N 446.551 3.729 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)CCN2CCCCO2)CC1 12711371 DHLIISCYKUZEIB-RUZDIDTESA-N 443.632 3.632 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1C[C@H]1CCCO1 14541798 CBVFMSBYBXXYJG-BXUZGUMPSA-N 442.438 3.713 0 50 IHAA COc1ccc(OC[C@H]2CCCN(C(=O)CC[C@]3(Cc4ccco4)CCC(=O)N3)C2)cc1 14967730 VCNLPQOCVUPGEM-DFBJGRDBSA-N 440.540 3.577 0 50 IHAA COc1cccc2c1OCCCN(C(=O)[C@H]1CCCN1c1nc(C)c3ccccc3n1)C2 14998449 MSTREOKPINBMHT-OAQYLSRUSA-N 432.524 3.727 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 15836077 HMJCWLQSLLMWDQ-UHFFFAOYSA-N 447.738 3.516 0 50 IHAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(SC)cc2)c1 16426038 IMYPPROJCAQXLB-IBGZPJMESA-N 429.567 3.857 0 50 IHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccccc4CC)CC3)c2c1 20213192 GSCRTASNXTYWIJ-UHFFFAOYSA-N 433.552 3.674 0 50 IHAA CCN1CCC(N[C@H]2C[C@@H](C(=O)N(CC)CC)N(Cc3cccc4ccccc34)C2)CC1 20256702 VELSPMBEORNKBD-AHWVRZQESA-N 436.644 3.725 0 50 IHAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2OC)CN1Cc1ccccc1Cl 23362874 WJNWRAHIGPBILH-FPOVZHCZSA-N 445.991 3.534 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cccc5[nH]ccc45)ccn3n2)cc1C 169775973 DXPBPNOTVOZLDP-UHFFFAOYSA-N 425.492 3.691 0 50 IHAA COc1cccc2c(=O)c(C)c(C(=O)N[C@H](C)Cc3ccccc3Br)[nH]c12 170610343 FWQVSKWPBDGDOD-GFCCVEGCSA-N 429.314 3.969 0 50 IHAA CC(C)S(=O)(=O)c1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)C[C@H](C)O2 225398369 XPIPSAGDMVLQOM-LBPRGKRZSA-N 429.947 3.646 0 50 IHAA CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC[C@H]4CCCC[C@H]4C3)CC2)c1 241694019 QJSHHDQTASZPBQ-BVYCBKJFSA-N 446.613 3.765 0 50 IHAA C[C@H](NC(=O)OC(C)(C)C)[C@H]1COCC[C@H]1NCc1cc(F)cc(Br)c1 242302194 YQIQWAGRBBNPKN-JCURWCKSSA-N 431.346 3.996 0 50 IHAA O=C1C[C@@H](C(=O)N2CCC[C@@H](NC(=O)c3ccc4ccccc4c3)C2)c2ccc(F)cc2N1 446617244 KGUHPJXDCCRRIJ-IFMALSPDSA-N 445.494 3.826 0 50 IHAA COc1cc2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc(-c3ccc(C)cc3)c2cc1OC 8763697 UBQVWXUUSSNYBK-IBGZPJMESA-N 439.533 3.749 0 50 IHAA COc1ccc(OC)c(CC(=O)NC[C@@H]2CCC3(CCN(Cc4ccccc4)CC3)O2)c1 11969583 LLLBQGCYKXGTEM-QHCPKHFHSA-N 438.568 3.576 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccc3[nH]nnc3c2)CC1 12301996 PPPMEMRTDKFSFX-QHCPKHFHSA-N 447.583 3.800 0 50 IHAA O=C(NC[C@H]1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2C(F)(F)F)nn1 12593025 OKKUHKXBJHYJAX-GOSISDBHSA-N 443.473 3.597 0 50 IHAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3cc(OC)c(OC)cc3OC)C2)c(OC)c1 12717603 DTJFMMFCJDFVRV-MRXNPFEDSA-N 429.513 3.825 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)CN2CCOc3ccccc3C2)C1 12748526 HQVZVSWAOPHUHH-QFIPXVFZSA-N 430.552 3.897 0 50 IHAA CCC1(CC)C[C@H]1C(=O)N1CCc2c(c(C(=O)NCc3cccnc3)nn2CC(C)C)C1 14533313 PRDJSJLRXBRJPD-FQEVSTJZSA-N 437.588 3.575 0 50 IHAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc3nccnc3c2)C1 14987092 DYDAVTPKSDKLSJ-YKSBVNFPSA-N 444.535 3.552 0 50 IHAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 16293487 YISWVJYMHQYNJL-UHFFFAOYSA-N 440.477 3.542 0 50 IHAA CN(C)C(=O)N1CCC[C@@H](C(=O)Nc2nnc(SCCCc3ccccc3)s2)C1 59745603 MDKJIJYIZUZJHW-MRXNPFEDSA-N 433.603 3.595 0 50 IHAA COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3ccc(Oc4ccccc4)cc3)ccc12 71385082 TXIGVHBBRQSEOC-UHFFFAOYSA-N 426.432 3.921 0 50 IHAA COc1ccc(CN(CC(=O)NCc2ccc(C)c(F)c2)[C@H](CCO)c2ccco2)cc1 225424828 VZROBRYLZIMFPX-HSZRJFAPSA-N 440.515 3.978 0 50 IHAA C[C@H](Oc1ccccc1Cl)C(=O)NC[C@H](CO)Cc1ccccc1Br 225444542 NGCSJTNRFFGLEI-UONOGXRCSA-N 426.738 3.837 0 50 IHAA COc1cc([C@@H](CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253470717 ATQORFOXGWUXRS-MRXNPFEDSA-N 441.411 3.691 0 50 IHAA CC[C@@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 390832739 VLYRJXLHVQQJKA-DHIUTWEWSA-N 430.504 3.796 0 50 IHAA CC[C@@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 390832741 VLYRJXLHVQQJKA-PKTZIBPZSA-N 430.504 3.796 0 50 IHAA Cc1ccc(-n2nc(C(=O)N3C[C@H](C)O[C@@]4(CCO[C@H](C)C4)C3)c3c2CCC3)c(F)c1 431270298 QIFNEPYZICRNOS-XVTZWQNCSA-N 427.520 3.607 0 50 IHAA Cc1nn(-c2ccc(C(=O)N3C[C@H](C)OC4(CCOCC4)C3)cc2)c(C)c1Br 468486514 HGZHIFXIBHUENL-AWEZNQCLSA-N 448.361 3.662 0 50 IHAA COc1ccc2nc(C(F)(F)F)[nH]c(=N[C@H](C)c3ccc(OCCO)c(OC)c3)c2c1 1875258819 YZAROEFAVGNHKO-GFCCVEGCSA-N 437.418 3.632 0 50 IHAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1cnc2ccccc2c1=O 1071713 RVUDAGNLHGZVKW-UHFFFAOYSA-N 433.489 3.940 0 50 IHAA CC(=O)Oc1ccc2nc(-c3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)oc(=O)c2c1 1109241 NUPCFKROPURSMP-UHFFFAOYSA-N 440.411 3.577 0 50 IHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1 1116081 YNBMXCUQCBYKHQ-LLVKDONJSA-N 438.274 3.659 0 50 IHAA CCc1ccccc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(C)(=O)=O 1174251 FJCFTQGXDCGBKR-UHFFFAOYSA-N 425.348 3.725 0 50 IHAA CCn1cc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)c(C)n1 2792428 PSSKSSZJLXTMMD-UHFFFAOYSA-N 425.917 3.666 0 50 IHAA CCOC(=O)c1c(NC(=S)NNC(=S)NC2CCCCC2)sc2c1CCCC2 2855991 ZZJXNARNQLMGBD-UHFFFAOYSA-N 440.660 3.802 0 50 IHAA O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1ccccc1Cl 3622927 JIQPUVKRVZJICQ-UHFFFAOYSA-N 429.811 3.945 0 50 IHAA CCOC(=O)c1c(C(=O)OCC)c2cccnn2c1C(=O)c1ccc(Br)cc1 4543063 GUOLUYBUIFHZHM-UHFFFAOYSA-N 445.269 3.681 0 50 IHAA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3ccccc3)CC2)cc1C 11998029 UBQISDYGSWTETD-VWLOTQADSA-N 447.623 3.950 0 50 IHAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)CCn1cncn1)C2 12078809 QAKPPTUHDPISDE-NRFANRHFSA-N 427.508 3.620 0 50 IHAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnsn2)CC1 12159987 RTBYRSXMZYICCL-HXUWFJFHSA-N 440.594 3.835 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2cn(CC(N)=O)c3ccccc23)C1 12387779 OFMHFGVHAHXCSQ-AREMUKBSSA-N 433.552 3.515 0 50 IHAA COc1cccc(CN2CCN([C@H]3CCC(=O)N(Cc4cccc(F)c4)CC3)CC2)c1 20452786 YLIZMLADJMCGLB-QHCPKHFHSA-N 425.548 3.533 0 50 IHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 143604106 MURCILWVRZTRIQ-YTFSRNRJSA-N 448.450 3.894 0 50 IHAA CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1 170635551 OEMLEGYPTDRGSL-JTQLQIEISA-N 428.860 3.647 0 50 IHAA C[C@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)N[C@H]3CCS(=O)(=O)C3)c2C1 253418694 DBJABFSNJWJQGM-JULNBCLVSA-N 436.533 3.868 0 50 IHAA CN1CCN([C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C[C@@H]2CCC(=O)O)CC1 299770339 QBVFCZNZXAUADH-AZGAKELHSA-N 435.612 3.621 0 50 IHAA O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N(Cc1cccnc1)c1cccc(Cl)n1 328597032 CQTYBUNLDKCLLC-UHFFFAOYSA-N 437.855 3.973 0 50 IHAA Cc1nnc(-c2ccc(C(=O)N[C@H]3CC(=O)N(Cc4ccccc4C(F)(F)F)C3)cc2)o1 466364276 JZYKIFYDPCRNOO-KRWDZBQOSA-N 444.413 3.595 0 50 IHAA O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)N1CCOC[C@H]1C[C@H](O)c1ccccc1 785246030 AWHVVACMRDQPNI-QPPBQGQZSA-N 446.503 3.769 0 50 IHAA Cc1ccc(C(=O)N2CCC([S@](C)(=O)=NC(=O)[C@@H](C)C3CCC3)CC2)c(C2CC2)n1 2332239167 ZGLSYPHBQXVYBK-DFYVNMARSA-N 431.602 3.933 0 50 IHAA Cc1cc(Cl)c(S(=O)(=O)Nc2cccnc2)cc1OCC(=O)NC1CCCCC1 1115999 IUIDUQOTJNLLQG-UHFFFAOYSA-N 437.949 3.672 0 50 IHAA CC(C)(C)OC(=O)N[C@H](CCC(=O)NC1c2ccccc2Oc2ccccc21)C(=O)O 2517114 HOIIDGIJEPOSLL-MRXNPFEDSA-N 426.469 3.756 0 50 IHAA biogenic CN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc2ccccc2c1 2849596 DNYYTVDXDZLJBS-UHFFFAOYSA-N 433.327 3.862 0 50 IHAA COc1ccc(F)c(C[C@@]2(CCC(=O)NCCn3ccc4ccccc43)CCC(=O)N2)c1 11786654 AJHYBCSOPJDMIZ-RUZDIDTESA-N 437.515 3.577 0 50 IHAA O=C(Nc1ccnn1C1CCN(C2Cc3ccccc3C2)CC1)c1ccc2c(c1)OCO2 11838850 ZEPKBJHQHQSTCP-UHFFFAOYSA-N 430.508 3.668 0 50 IHAA COc1cccc(C[C@@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)c1 11967049 RRPQVJNABXTFSS-DEOSSOPVSA-N 442.943 3.741 0 50 IHAA CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 12131618 FESXOTOJFWSPHA-QGZVFWFLSA-N 434.519 3.560 0 50 IHAA COc1cccc(CNc2ncnc3sc(C(=O)NCCSC)c(C)c23)c1OC 12217232 ASFMZLSNSPGVKX-UHFFFAOYSA-N 432.571 3.722 0 50 IHAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(NC(C)=O)s3)N3CCC[C@@]23C1=O 12432387 PJTJMLOBZKWCRM-BSRJHKFKSA-N 425.554 3.653 0 50 IHAA CCCN(CC1CC1)C(=O)c1sc2ncnc(NCCCN3CCCC3=O)c2c1C 14959580 ONGFFADXEYPMGE-UHFFFAOYSA-N 429.590 3.686 0 50 IHAA COc1ccc(CC2(CO)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 15080204 CSDISOZPHUKWIZ-UHFFFAOYSA-N 443.487 3.720 0 50 IHAA CS(=O)(=O)N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)c1cc(Cl)c(Cl)cc1Cl 101472258 QHWZGGCABNIIRM-PKFCDNJMSA-N 425.765 3.718 0 50 IHAA O=C(NCc1ccccc1)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCC2 239433918 YSXAHZNACLAKRF-ILRDRHFLSA-N 436.533 3.628 0 50 IHAA CN1C[C@H](c2ccccc2F)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 248026338 MIMUXDSTTFGLPT-JSRBVGTNSA-N 428.463 3.964 0 50 IHAA COc1ccc([C@@H](NC(=O)CC[C@H]2N=C(O)N(c3ccc(OC)cc3)C2=O)C(C)C)cc1 252494097 NKUGFASIDMSWML-IRLDBZIGSA-N 439.512 3.627 0 50 IHAA CCc1ccc(CNC(=O)c2nnn3c2CO[C@H](c2ccc(Br)cc2)C3)cc1 263619637 ZSTJXYPUVKLBAT-IBGZPJMESA-N 441.329 3.805 0 50 IHAA CC(C)N(CCOc1ccc2cc(Br)ccc2c1)C(=O)[C@H]1CCCNC1=O 1444994410 HIBBUSHKJQZVCT-IBGZPJMESA-N 433.346 3.744 0 50 IHAA O=C(Nc1n[nH]c2cc(O)ccc12)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 1450055069 IWMJJVQVTRSGTD-UHFFFAOYSA-N 442.884 3.975 0 50 IHAA CC(C)=CCN1CCC2(CC[C@H](Cn3ccnc3-c3ccccc3OCCO)O2)CC1 1857715371 OQHMBLVPZWATRC-OAQYLSRUSA-N 425.573 3.901 0 50 IHAA COC(=O)[C@H]1C[C@H]2CN(Cc3nc(-c4ccccc4)cs3)CC(=O)N2[C@H]1c1ccccc1 1857730837 ZIOGWYGHWBBJMH-SKPFHBQLSA-N 447.560 3.757 0 50 IHAA Fc1cc(-n2nc([C@@H]3CCOC3)nc2CCc2nc(-c3ccoc3)no2)ccc1Cl 1875348294 MKBOUUSBAJHEHI-GFCCVEGCSA-N 429.839 3.992 0 50 IHAA CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 880121 YVPYDIREIZHMMZ-UHFFFAOYSA-N 438.505 3.812 0 50 IHAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)NCc1ccco1 1064122 HIUXJXIXOIEZDI-UHFFFAOYSA-N 441.534 3.590 0 50 IHAA Cc1nc([C@H](C)NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)cs1 11995969 URGOOVJNJOCITI-ZDUSSCGKSA-N 430.537 3.992 0 50 IHAA CCOc1ccc(NC(=O)CCCn2nc(C)c(I)c2C)cc1 12411895 BXQNMPOJFKKMQG-UHFFFAOYSA-N 427.286 3.922 0 50 IHAA COc1ccc(C(=O)N2CCC[C@H]2c2nccs2)cc1OC1CCN(C(C)=O)CC1 12458226 MZHPZIRILINXCO-SFHVURJKSA-N 429.542 3.519 0 50 IHAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)NCC)C2=O)cc1 15658851 WJTAUHNOACYZCB-NRFANRHFSA-N 439.581 3.546 0 50 IHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)OCC(=O)c1ccccc1 15856624 AJRPOGRCNMJNAO-UHFFFAOYSA-N 443.908 3.961 0 50 IHAA COC(=O)c1cc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc(C(=O)OC)c1 16194039 NNJDZHZUDCLFJJ-UHFFFAOYSA-N 444.553 3.679 0 50 IHAA COc1cc(NC(=O)CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(OC)cc1Cl 19646780 AGEWAOMEBVXJOX-UHFFFAOYSA-N 448.007 3.882 0 50 IHAA c1nc(NC[C@H]2CCCO2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4 19707656 USERLBRSKMLPFD-CQSZACIVSA-N 425.558 3.546 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C3CCN(Cc4ccccc4)CC3)C2)CC1 20783519 OMLGGWJNXAOUHY-AREMUKBSSA-N 448.655 3.946 0 50 IHAA CN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)C2)CC1 299829034 JUQPOKSQDHYBAJ-NRFANRHFSA-N 427.976 3.817 0 50 IHAA Cc1c(C(=O)N[C@@H](C)c2nc3c(s2)CCCC3)nnn1CCOc1ccc(F)cc1 1875252229 CTSPOUJNVUJEJE-ZDUSSCGKSA-N 429.521 3.631 0 50 IHAA CCc1ccc(S(=O)(=O)Nc2cc(Br)ccc2-n2cncn2)cc1CC 1875336145 SWEHJEYVFNDBPB-UHFFFAOYSA-N 435.347 3.955 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1OC 665792 YDLCRQOGYDXCBH-MRXNPFEDSA-N 440.521 3.996 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@H]2CC(=O)OC23CCCCC3)sc2c1CC(C)(C)OC2 717326 FLRAHBUDZNPBKZ-CQSZACIVSA-N 435.542 3.981 0 50 IHAA biogenic O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc2c(c1)OCCO2 1104793 RJCDQWSSYTUZHT-UHFFFAOYSA-N 432.461 3.788 0 50 IHAA NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 1996117 HXGBXQDTNZMWGS-RUZDIDTESA-N 426.560 3.958 0 50 IHAA biogenic,fda CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Br)c(C)cc2OC)cc1 6480567 VBFFFCVQRSHQKM-UHFFFAOYSA-N 428.304 3.744 0 50 IHAA O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1 11697995 SNFKVYZELVJAAP-UHFFFAOYSA-N 427.871 3.762 0 50 IHAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1 11818190 KBDNDXBKIXTBQW-FQEVSTJZSA-N 433.520 3.920 0 50 IHAA COCCN1CCC(CNCc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)CC1 12315093 BIQSASIJYMXNQX-UHFFFAOYSA-N 434.584 3.996 0 50 IHAA Cc1nn(C)c(Cl)c1CN(Cc1ccncc1)CC1CCN(C2CCN(C)CC2)CC1 12448346 ZASBXFDEKKEZKD-UHFFFAOYSA-N 445.055 3.585 0 50 IHAA CO[C@H]1CCCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1 12456430 SLEBBLOPUACUHD-HOFKKMOUSA-N 446.547 3.540 0 50 IHAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc2ccccc12)NCCc1cccc(Cl)c1 15064233 CIEKAEBOIGCGEK-QHCPKHFHSA-N 435.955 3.543 0 50 IHAA O=C1C[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1cccc(Br)c1 19313568 VTIHBABYZWAUFQ-GOSISDBHSA-N 448.748 3.557 0 50 IHAA COc1cc(CN2CCN(Cc3ccccc3Br)CC2)cc(OC)c1OC 19549858 RIOREGPMVMQGCG-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA CCc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)c3cc(Cl)ccc3n2)cc1 20272575 UVAJXHYINBWYNA-UHFFFAOYSA-N 430.961 3.924 0 50 IHAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ocnc2C)CC1 20451624 ZWNWVYULSVFELY-HSZRJFAPSA-N 435.572 3.620 0 50 IHAA COc1ccccc1N1CCN([C@H](c2ccccc2)c2n[nH]c(=O)c3ccccc23)CC1 23549998 ADIQPWWYFPDHQC-RUZDIDTESA-N 426.520 3.843 0 50 IHAA COc1ccccc1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1nnc(C)n1C1CC1 225725980 REUIOTFJESVTLF-IBGZPJMESA-N 427.549 3.724 0 50 IHAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccccc4C)O[C@H]3C2=O)cc1 229985763 JYKHCZXIQIKLBM-PWRODBHTSA-N 448.500 3.894 0 50 IHAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccc(OC)cc4)O[C@H]3C2=O)cc1 239347299 MRIXZMITUCEVGP-YTFSRNRJSA-N 430.460 3.755 0 50 IHAA COc1ccc(CCNC(=O)[C@@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)c(Cl)c1OC 817947177 UWTYMMMAVVIROU-CABCVRRESA-N 426.941 3.709 0 50 IHAA COc1ccc([C@H](CO)NC(=O)c2cnc(N[C@H](C)c3cccnc3)c(Cl)c2)cc1 1875255932 GDAAHZPMWKUKBQ-VLIAUNLRSA-N 426.904 3.775 0 50 IHAA O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21 2325821223 WJCHRCGMUWDDOY-HXUWFJFHSA-N 436.943 3.798 0 50 IHAA O=C(O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 1061695 HUVHEVNCIMLRMZ-UHFFFAOYSA-N 436.917 3.855 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)c(Cl)c2)cc1 1171192 ZNCGMGNCWUCSTG-UHFFFAOYSA-N 443.956 3.864 0 50 IHAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2cccnc2C)CC1 11813602 DZNRGFOAOZZECJ-UHFFFAOYSA-N 434.500 3.716 0 50 IHAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C(=O)[C@H]2CCCCO2)CC1 11819043 SORKIRDHVRYYCV-JOCHJYFZSA-N 432.524 3.976 0 50 IHAA COCC(=O)NC[C@@H]1CCC2(CCN(Cc3ccc(N(C)c4ccccc4)cc3)CC2)O1 12185224 UUYZANLYYMMNDE-DEOSSOPVSA-N 437.584 3.731 0 50 IHAA COc1ccc(CNCCc2ncccc2C)cc1OC[C@@H](O)CN1CCCCCCC1 12308255 DXBSBFKROAQZPB-QHCPKHFHSA-N 441.616 3.737 0 50 IHAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F 12430823 CIXNDPRINDYQIF-IBGZPJMESA-N 447.545 3.949 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccccc2OCCO)C1 14974942 PCYUKCQZQPLBPG-XMMPIXPASA-N 433.495 3.724 0 50 IHAA O=C(N[C@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccccc1Br 169754066 LMLQWWRYPDNVIK-HNNXBMFYSA-N 429.293 3.987 0 50 IHAA C[C@H](c1ccccc1)N1CC[C@@](F)(COC(=O)CCCc2nc3ccccc3c(=O)[nH]2)C1 170609303 RZTMMRGXPSQGAB-CJAUYULYSA-N 437.515 3.964 0 50 IHAA CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC(c1ccccc1)c1ccccc1 225391617 JMSULXNFFIVZDY-NRFANRHFSA-N 440.540 3.781 0 50 IHAA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@H]3CCCN23)cc1 245327304 OCUFAWVLMNSZOB-WCIQWLHISA-N 442.437 3.849 0 50 IHAA CC(C)CC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N1C2 1857741249 KMDWAQXOGOZJHM-LILXYRQWSA-N 447.664 3.839 0 50 IHAA FC(F)(Oc1ccccc1)c1nnc(N2CCC[C@@]3(CCCCO3)C2)n1C[C@@H]1CCOC1 1875253182 OXHRLHMEVOUQEC-AVRDEDQJSA-N 448.514 3.982 0 50 IHAA Cc1cc(C(=O)N2C[C@@H](NC(=O)c3c[nH]nc3-c3ccccc3)CC3(CCC3)C2)cnc1F 1875389164 DZUFINPCGMFIEX-IBGZPJMESA-N 447.514 3.734 0 50 IHAA Cn1nc(C(=O)N=[S@]2(=O)CCCN(C(=O)C[C@H]3CCCCC3(C)C)CC2)cc1C1CC1 2332238315 KTCUBKYBUPZKTM-OKXSDPAFSA-N 448.633 3.745 0 50 IHAA O=C1NC(=O)C(CCc2ccccn2)(CCc2ccccn2)C(=O)N1CCC1=CCCCC1 2884458 VUOBRPHNCYMIJC-UHFFFAOYSA-N 446.551 3.997 0 50 IHAA O=C(c1cnn(-c2ccc(F)cc2)c1-n1cccc1)N1CCN(c2ccc(F)cc2)CC1 8591695 UJGAKBDYACBIDC-UHFFFAOYSA-N 433.462 3.904 0 50 IHAA COc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 9720609 YJGZCZWTDVUDBD-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA Cn1c(CCNC(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)nc2ccccc21 11972467 WGXNKHBEFYTHOY-DEOSSOPVSA-N 438.959 3.557 0 50 IHAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)[C@@H]1COc3ccccc3O1)O2 12185304 YXDWZJKBKRQCMR-CLOONOSVSA-N 429.472 3.816 0 50 IHAA COc1cccc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)CCN3CCCO3)c2)c1 12315956 JESWBFJNCRCHSU-QHCPKHFHSA-N 437.540 3.709 0 50 IHAA CN1CCC(N2CCC(Oc3cccc(C(=O)N4CCc5ccccc5C4)c3)CC2)CC1 12430778 YVPXZVSZWYNCNL-UHFFFAOYSA-N 433.596 3.823 0 50 IHAA Cc1cccc2c(N3CCCC3)nc(CNS(=O)(=O)c3ccc(F)cc3Cl)nc12 14888790 XMMKEIYHOLKENO-UHFFFAOYSA-N 434.924 3.809 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C3CSCCSC3)C2)c(OC)c1 14949210 CPMWHNNVTGRCPU-QGZVFWFLSA-N 438.659 3.661 0 50 IHAA CC(C)Cc1ccc(CN2CCC[C@@H](NC(=O)CCn3c(CO)nc4ccccc43)C2)cc1 15062916 CRMDLQOFKYQQSF-HSZRJFAPSA-N 448.611 3.898 0 50 IHAA COc1cccc(CN(C)Cc2cnc(S(C)(=O)=O)n2CCCc2ccccc2)c1 15073589 DQGHJKRCCGXTJB-UHFFFAOYSA-N 427.570 3.560 0 50 IHAA Cc1cccn2c(CN[C@H](C)CCn3cccn3)c(C(=O)N(C)CCc3ccccc3)nc12 15075690 YTYSTXXHJUMOIA-OAQYLSRUSA-N 444.583 3.722 0 50 IHAA C[C@@H](C(=O)N1CCC[C@H]2CN(Cc3ccsc3)CC[C@@H]21)c1n[nH]c(=O)c2ccccc12 43607900 BZSQTBQJVCZHEW-MMOPVJDHSA-N 436.581 3.601 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)ncn2)n1 65364911 YQKOHGIOWPYBPF-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA Cc1sc(NC(=O)C2CCC3(CC2)NC(=O)NC3=O)nc1-c1cccc2ccccc12 428749744 QOWFHAGKDHOEJB-UHFFFAOYSA-N 434.521 3.979 0 50 IHAA CNC(=O)c1cc2cc(NC(=O)C(=O)NCc3cccc(-c4cccc(C)c4)c3)ccc2[nH]1 472642755 OZOGANXRLATNQK-UHFFFAOYSA-N 440.503 3.758 0 50 IHAA Cc1ccc([C@H](CNC(=O)c2c(C)nc3ccc(Br)cn23)N2CCCC2)o1 475529882 UFAQIWACRUSRNY-INIZCTEOSA-N 431.334 3.874 0 50 IHAA O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1cccnc1N1CCOCC1 475590575 WKGVIOJSPHEVMQ-MRXNPFEDSA-N 435.355 3.624 0 50 IHAA CC(C)(C)c1nc(CN2CCCN(C(=O)c3ccc(-c4ccc(CN)cc4)cc3)CC2)no1 2325843005 PQRZCSRJJRYRDI-UHFFFAOYSA-N 447.583 3.841 0 50 IHAA C[C@@H](Cc1cccc(Br)c1)NS(=O)(=O)c1c(C(=O)O)ccc2ncccc12 2325876057 JKKVANSQDJJEJK-LBPRGKRZSA-N 449.326 3.605 0 50 IHAA O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1 1153838 HTOTXBBBBYRODJ-YBEGLDIGSA-N 426.791 3.639 0 50 IHAA Cc1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2N)cc1 2845751 QDANQVLOBFGEEE-UHFFFAOYSA-N 433.331 3.617 0 50 IHAA CCCCOc1ccccc1C1C(C(=O)OC)=CN(C[C@@H]2CCCO2)C=C1C(=O)OC 4576863 QCRNWJRJTHKDQZ-KRWDZBQOSA-N 429.513 3.558 0 50 IHAA COc1ccc(CN(C)Cc2ccncc2C)cc1OC[C@@H](O)CN(C)Cc1ccccc1 11661523 JKSCKOQZWNHDDP-VWLOTQADSA-N 449.595 3.902 0 50 IHAA Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)C(=O)c3ccccc3)cc2)n1 11770886 KCLYVNMBSWVSTN-QFIPXVFZSA-N 430.508 3.692 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)NCc4ccccn4)c(C)c23)c1 11913675 LOBBJRYYPQARAD-UHFFFAOYSA-N 433.537 3.988 0 50 IHAA Cc1c(C(=O)N(C)C2CCCCC2)sc2ncnc(NCCCN3CCCC3=O)c12 11997282 ZSYQPIZVSRAMPJ-UHFFFAOYSA-N 429.590 3.829 0 50 IHAA O=C([C@H]1CC12CCN(Cc1ccc3c(c1)CCO3)CC2)N1CCN(c2ccccc2)CC1 12452700 HWOGLSZDQKTQGK-XMMPIXPASA-N 431.580 3.572 0 50 IHAA O=C1CC[C@@H](N2CCC[C@@H](c3ccccc3)C2)CCN1CCS(=O)(=O)c1ccccc1 14951801 PPWICZKTHDRNCB-DHIUTWEWSA-N 440.609 3.721 0 50 IHAA COC(=O)[C@@H](C)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14995202 GQASIYDNFVPYOJ-HXUWFJFHSA-N 438.568 3.624 0 50 IHAA CC1(C)C[C@H](NC(=O)c2cc(-c3cccc4cccnc34)cc(-n3cnnn3)c2)CCO1 14998941 FDZRBDFQQZRPIR-LJQANCHMSA-N 428.496 3.565 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(S(=O)(=O)c2ccc(C)s2)CC1 15078307 JVZBQDKDQUYFTH-UHFFFAOYSA-N 437.583 3.860 0 50 IHAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3c(F)cccc3F)n2)ccc1C 16651108 BCNRANSFWNMJAF-CYBMUJFWSA-N 426.423 3.655 0 50 IHAA CCn1nc(C)c(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)c1C 19226670 HNQGJLCQXYRFKE-UHFFFAOYSA-N 438.664 3.723 0 50 IHAA CCn1cc(S(=O)(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cn1 19645675 AEYUIPUGMISJTJ-UHFFFAOYSA-N 447.357 3.586 0 50 IHAA O=Cc1ccccc1S(=O)(=O)N1CCC[C@H]1c1ccc(I)cc1 743050097 GNACTWOPRQJJSY-INIZCTEOSA-N 441.290 3.630 0 50 IHAA CCN1CCC[C@@H](CN(C)S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)oc2C)C1 952972768 UPWIRJUIWOJABO-ZDUSSCGKSA-N 435.468 3.614 0 50 IHAA CC(C)c1ccc(-c2noc(CCC(=O)NCC(=O)N3CCc4sccc4C3)n2)cc1 1875252873 AJSQTYAOPDOUNE-UHFFFAOYSA-N 438.553 3.555 0 50 IHAA CN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)[C@H](c1ccc(Cl)cc1)c1nccn1C 1875256353 NBIBYQJLGCYZKE-OAQYLSRUSA-N 447.926 3.591 0 50 IHAA COc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)cc2)cc1 652717 XYIBKRXVGOHKHF-FQEVSTJZSA-N 426.366 3.695 0 50 IHAA Cc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 1199078 DTTLWFYEJQZGBN-UHFFFAOYSA-N 426.513 3.954 0 50 IHAA CCn1ncc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)c1C 2804918 IZNJNVHCXNDSRP-UHFFFAOYSA-N 425.917 3.666 0 50 IHAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1 10035140 IMVCFIQTIJEQDO-UHFFFAOYSA-N 441.294 3.602 0 50 IHAA Cc1ccccc1N1CCN(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)CC1 11667479 VEHHRWWHCSYQKG-UHFFFAOYSA-N 447.579 3.737 0 50 IHAA O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 11697652 VNXSABHHFWOLCP-UHFFFAOYSA-N 428.418 3.596 0 50 IHAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CSc2ncccn2)C3)s1 11840137 GLDBFVACLKRDLY-OAHLLOKOSA-N 443.525 3.759 0 50 IHAA CCN(Cc1cnc(N2CCOCC2)s1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 11879265 VXCBPMAKFILNEV-OAQYLSRUSA-N 446.636 3.895 0 50 IHAA COc1ccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)o1 11880051 WJWNHDLONXGARM-QHCPKHFHSA-N 438.568 3.789 0 50 IHAA CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1C 12111752 KLEAARUETMFQIW-UHFFFAOYSA-N 428.577 3.710 0 50 IHAA COc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4ccccc4C(F)(F)F)C3=O)c2c1 12371447 ANVOYXQBOQUTPT-GOSISDBHSA-N 431.414 3.660 0 50 IHAA CCC1(CC)C[C@@H]1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 14542352 HFZXUAVRSXNENS-FGZHOGPDSA-N 427.589 3.797 0 50 IHAA CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14732789 UCWSUSNPXNGZNW-VXKWHMMOSA-N 436.600 3.735 0 50 IHAA O=C(NC[C@H]1CCC2(CCN(Cc3cccc4nccnc34)CC2)O1)c1cccc(F)c1 14884832 BGSSZVSBECELLG-OAQYLSRUSA-N 434.515 3.713 0 50 IHAA CN(CCn1ccnc1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 20775016 YCWYRVZYZYSPBO-UHFFFAOYSA-N 448.958 3.515 0 50 IHAA C=CC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 25572697 CFRJRPXHSQQNSW-JTQLQIEISA-N 431.570 3.734 0 50 IHAA CN1CCN(c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)CC1 67622009 JWSGSLUQUCHULL-UHFFFAOYSA-N 426.992 3.943 0 50 IHAA CC(C)NC(=O)Nc1ccc(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(C)C)cc1 225769963 PGXAWXDUQMOUPI-GOSISDBHSA-N 432.565 3.982 0 50 IHAA CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 239432838 WPANZNCUODYMOY-DHIUTWEWSA-N 426.520 3.880 0 50 IHAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccc4cccnc4c3N1[C@H]2C(=O)C(C)(C)C 245254559 AFBKHIUFLLKDFT-JYEMYBHOSA-N 431.536 3.834 0 50 IHAA COc1cc(F)c([C@@H](C)NC(=O)N[C@H]2CCCN(c3cc(C)ccc3F)C2=O)cc1OC 1875259182 FOXICWUNZUONKM-KDOFPFPSSA-N 447.482 3.846 0 50 IHAA COC(=O)[C@@H](C)Sc1ccccc1C(=O)Nc1ccc(OCCn2ccnc2)cc1 2325723689 VXBHTTIYIOPIKE-MRXNPFEDSA-N 425.510 3.868 0 50 IHAA Cc1c(-c2cc(C(=O)N3CCC4(CC3)OCCc3c4[nH]c4ccccc34)no2)cnn1C 2356143048 SKZBNCSERYGBGA-UHFFFAOYSA-N 431.496 3.569 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccc(F)c1 665719 UEEJZQWUFNPTNI-UHFFFAOYSA-N 428.485 3.809 0 50 IHAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccccn2)cc1 713462 GCDCUEPRJPDMNH-UHFFFAOYSA-N 429.929 3.631 0 50 IHAA O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)C1c3ccccc3C2(C(=O)O)c2ccccc21 1220963 ZUUITSHWOUYTIC-IYZJKTGWSA-N 429.859 3.975 0 50 IHAA CCn1cc(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)c(C(=O)NC(C)C)n1 2728867 XVAADOLQMNWXLL-UHFFFAOYSA-N 444.429 3.711 0 50 IHAA O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2 2816780 PNPRKQFGNGQFGJ-UHFFFAOYSA-N 434.366 3.976 0 50 IHAA CO[C@H](C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cccs2)C1)c1ccccc1 11881145 NIDAOQYUCVOKRG-QFIPXVFZSA-N 435.549 3.654 0 50 IHAA COC(=O)c1cc(CNC(=O)Cc2ccccc2Cl)cc(NC(=O)c2ccco2)c1 11965897 DOBYDINORLNQAM-UHFFFAOYSA-N 426.856 3.831 0 50 IHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2csc(C)n2)O3)n1 12028431 PKWXYKSEFPRWKH-OAHLLOKOSA-N 446.985 3.946 0 50 IHAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C(=O)N(C)C(=O)N2Cc1ccccc1 14743610 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O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239231182 VBTZYDDGGXNAGI-NQNIXMJNSA-N 446.934 3.943 0 50 IHAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 239338780 LFBZXRHYVFESHI-DNVFCKCGSA-N 426.582 3.615 0 50 IHAA C[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCC[C@H]1c1cccs1 242317070 YXBFPFFDICREKE-CJNGLKHVSA-N 442.006 3.816 0 50 IHAA COc1cccc(-c2cc3c(=O)n(C[C@@H](O)c4cccc(Br)c4)ccn3n2)c1 263616344 IEGNFOIDJFKYOG-HXUWFJFHSA-N 440.297 3.668 0 50 IHAA C[C@@H](NC(=O)[C@@H](O)[C@@H](C)NC1CCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1857528061 UKWZHJJDUDJZBQ-MCFFVMPBSA-N 427.520 3.537 0 50 IHAA O=C(c1ccc2cccnc2c1)N1CC[C@H]([C@H]2CCCN2C(=O)CCc2cncc(F)c2)C1 1875361432 RZRIASQTCVICOT-XUZZJYLKSA-N 446.526 3.855 0 50 IHAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CC[C@H](C)N[C@H]3C)c2)c1 2325850193 ORUQGJYMUOZQFL-CKJXQJPGSA-N 438.528 3.766 0 50 IHAA Cc1cccc(CN(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(Cl)cc2)c1 780512 UAPJPAUDKHXZTN-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCOCC1 970493 LSBKNLSIMUONSG-UHFFFAOYSA-N 428.773 3.680 0 50 IHAA CN(C)C(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3130741 JSKJDSKKHPNBJZ-SECBINFHSA-N 448.601 3.703 0 50 IHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)s1 8768238 WNCAYAYLTGHDBM-UHFFFAOYSA-N 433.515 3.554 0 50 IHAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1 8828720 ROQWEFZJWCGURW-UHFFFAOYSA-N 438.505 3.942 0 50 IHAA aggregator CC(=O)N1CCN(c2nc3cc(C)ccc3cc2CN(C(=O)c2ccco2)C2CC2)CC1 12048868 DYYXCVYHOICNLQ-UHFFFAOYSA-N 432.524 3.610 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2OC)CC1)C(=O)Cc1ccccc1OC 12198884 PBBIULABFSSMGH-UHFFFAOYSA-N 440.584 3.634 0 50 IHAA Cc1nc([C@@H](C)NC(=O)c2cn(CC(C)C)cc(C(=O)N3CCCCCC3)c2=O)cs1 12333219 DPMSKUBTNRXHRL-MRXNPFEDSA-N 444.601 3.776 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)Cn2nc(C)cc2C)C1 12430214 BAJLNNAIZCWNEP-QGZVFWFLSA-N 432.952 3.819 0 50 IHAA Cc1ccc(S(=O)(=O)N[C@H]2c3cccc4cccc(c34)[C@@H]2Sc2n[nH]c(N)n2)cc1 13153443 HOYFLSGPNXEBOT-OALUTQOASA-N 437.550 3.715 0 50 IHAA CC(=O)N[C@@H](C(=O)N[C@H](C)CCOCc1ccccc1)c1cccc(Br)c1 1436599620 RBSBZTQLZCKGLZ-FOIQADDNSA-N 433.346 3.738 0 50 IHAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N1CC[C@@H](COC(F)F)C1 1875257557 JJOSIUHXLBHCBL-CQSZACIVSA-N 438.500 3.740 0 50 IHAA CCn1cnc2c(Nc3ccc(CN4CCN(c5ccccn5)CC4)cc3)nc(Cl)nc21 1875311423 YLNPTKBPLUVZFW-UHFFFAOYSA-N 448.962 3.960 0 50 IHAA c1ccc(-c2csc3nc(CN4CCOCC4)nc(NC[C@@]4(C5CC5)CCNC4)c23)cc1 1875339813 ZKSYFLHJTYMRRM-RUZDIDTESA-N 449.624 3.992 0 50 IHAA C[C@H]1CN(CCOC2CCN(CCOc3ccc(OC(C)(C)C)cc3)CC2)C[C@@H](C)O1 2325722495 UPTYQNWBJSBBRO-OYRHEFFESA-N 434.621 3.833 0 50 IHAA O=C(Nc1ccccc1)Nc1ccc(C(=O)N[C@H]2c3cccc(O)c3C[C@H]2C(=O)O)cc1 2325821012 UCQXDGPOPJQAQB-CTNGQTDRSA-N 431.448 3.764 0 50 IHAA Cc1ncsc1C(=O)N=[S@@](C)(=O)C1CCN(c2nc(-c3ccccc3)ns2)CC1 2332239165 YYPYWZWHYNHOGU-LJAQVGFWSA-N 447.611 3.877 0 50 IHAA NC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2 856845 PXCZRNIUCPXZQU-UHFFFAOYSA-N 431.561 3.904 0 50 IHAA O=C(Nc1ccc(I)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 1072540 ZCKPIRWBGMZCKM-LLVKDONJSA-N 440.668 3.936 0 50 IHAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccnn4C)c3n2)s1 2794122 APYYDPLLAMIWNJ-UHFFFAOYSA-N 434.447 3.703 0 50 IHAA CCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2832847 NVZFEQORGMNQOD-UHFFFAOYSA-N 437.370 3.873 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1)NCc1ccccc1F 11934693 HFZOTZYJGOGGKX-KRWDZBQOSA-N 436.483 3.881 0 50 IHAA CCOC(=O)c1sc(N(CC(C)C)C(=O)Cn2nc(C(F)(F)F)cc2C)nc1C 13961326 VHLCXBZWGLRZJI-UHFFFAOYSA-N 432.468 3.841 0 50 IHAA Cc1nc(C)c(C(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)s1 14887993 JFYUGFBWWMJGTD-SFHVURJKSA-N 442.562 3.564 0 50 IHAA Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCn3cnc4ccccc43)C2)CC1 15062620 IOBYFHFHVGHMEO-JOCHJYFZSA-N 431.584 3.548 0 50 IHAA COc1ccc(C(=O)NCCn2ccn3nc(-c4ccc(C)cc4C)cc3c2=O)c(C)c1 169775731 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0 50 IHAA CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 2837125 QJTJYJBIMYVUKG-HNNXBMFYSA-N 441.532 3.967 0 50 IHAA COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1 2875573 AQDNOJGXYVSOGB-LLVKDONJSA-N 445.324 3.573 0 50 IHAA Cc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)C[C@@H]2C)c1 9251921 OGJFGQHRTRRBOW-SFHVURJKSA-N 441.959 3.891 0 50 IHAA COc1ccc(CN(C)C(=O)CC[C@]2(Cc3ccsc3)CCC(=O)N2)c2cccnc12 11782406 ZRYXIJXARBWPDD-DEOSSOPVSA-N 437.565 3.935 0 50 IHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)C2CCOCC2)O3)c1 11974682 TUWIHTLWIYQRTH-LJQANCHMSA-N 429.900 3.640 0 50 IHAA COCCC(=O)N1CCC(Oc2ccc(C(=O)N[C@H](C)Cc3cccs3)cc2)CC1 12019847 CBFDSBNMKKQGPN-QGZVFWFLSA-N 430.570 3.515 0 50 IHAA CN(Cc1nccs1)C(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 12714681 RAZILNCJZVLVSW-SFHVURJKSA-N 433.581 3.964 0 50 IHAA COC(=O)c1sc2nc(CN3CCOCC3)ccc2c1NC(=O)c1ccccc1Cl 20294816 IYPAQUWIWFHHEF-UHFFFAOYSA-N 445.928 3.821 0 50 IHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3N2)cc1 100659470 CPEZEKKRZZXPJI-SJLPKXTDSA-N 448.449 3.569 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1C 239309245 HJDBUJZAZMPQSI-ZRGHVXQMSA-N 429.472 3.655 0 50 IHAA O=c1c2c(CO)c(-c3cccc(F)c3)nn2ccn1Cc1ccccc1OC(F)(F)F 263615097 ANHDXVGZSWCTJC-UHFFFAOYSA-N 433.361 3.741 0 50 IHAA CSc1ccc(CNC(=O)C2CCN(c3nccn4nc5c(c34)CCCC5)CC2)cc1 263617393 NOJFBXULXNAYLG-UHFFFAOYSA-N 435.597 3.863 0 50 IHAA CC(=O)N1c2ccc(S(=O)(=O)Nc3cc(-c4cc(C)ccc4F)[nH]n3)cc2C[C@@H]1C 436192197 SISWOJSDNJCNRO-ZDUSSCGKSA-N 428.489 3.623 0 50 IHAA Cc1noc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1-c1ccccc1 1506424323 IWXSLYPBZNSNEV-SFHVURJKSA-N 429.473 3.581 0 50 IHAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2Cl)CC1 813939 IVKYHRZOWVVSJX-UHFFFAOYSA-N 429.904 3.770 0 50 IHAA CCOC(=O)c1sc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc1C 951153 HRXTVQOETFJCEL-UHFFFAOYSA-N 435.461 3.681 0 50 IHAA CC(=O)Oc1ccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)cc1 1210035 HKXJKAJGMUVWGI-UHFFFAOYSA-N 426.384 3.581 0 50 IHAA Cc1cc(Br)ccc1NC(=O)Cn1nc(C)c(I)c1C 1432671 ZRQLRJSJYMUPTA-UHFFFAOYSA-N 448.102 3.814 0 50 IHAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)c1 2998356 VYHPZABNOCOHJY-UHFFFAOYSA-N 447.329 3.957 0 50 IHAA CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cccc(OC)c3)CC2)CC1 8916623 GCFYLIBTGJRKSO-UHFFFAOYSA-N 437.584 3.655 0 50 IHAA Cc1noc(C)c1CC(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12020889 VNLBYVLMUHLEFH-JOCHJYFZSA-N 443.563 3.893 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2ccc(C)s2)C1 12073370 XLRHTXNZFRTENP-FQEVSTJZSA-N 429.630 3.981 0 50 IHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)C2CCOCC2)O3)c1 12217840 WWLRBYSDELGHDP-SFHVURJKSA-N 431.916 3.871 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)nc(C)n2)n1 23144579 JOJHGTIKUFBLNR-UHFFFAOYSA-N 439.951 3.903 0 50 IHAA O=C(CSC(=S)N1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 38268889 ZPBNYMWOETTYDF-FQEVSTJZSA-N 425.579 3.715 0 50 IHAA O=C(CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1COC2=O)Nc1ccc(Cl)cc1 169758040 QNOSKWGCKRHYJU-SFHVURJKSA-N 432.263 3.509 0 50 IHAA C[C@@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc(CN3CCCCC3)c2)no1 225508330 MZWFLMNXPMEZHA-RUZDIDTESA-N 432.524 3.586 0 50 IHAA CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@H](NC(=O)COC[C@H]1CCOC1)CC(C)(C)O2 240744118 HUQKFXGEFMZWGM-YJBOKZPZSA-N 434.533 3.805 0 50 IHAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2CCCN21 253389816 LKCKDRMAWUHSIF-RNLGNXJRSA-N 437.499 3.579 0 50 IHAA CCc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)c3cc(Cl)nc(Cl)c3)CC2)cc1 736497708 ACGJQQSFRUVFLX-CQSZACIVSA-N 436.339 3.703 0 50 IHAA Cc1ccc(N2CCCN(C(=O)N[C@H](Cn3ccccc3=O)c3ccccc3)CC2)cc1 800763586 QYMCRJSXDVDBOW-XMMPIXPASA-N 430.552 3.820 0 50 IHAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](C)c3nc4ccccc4n3C)CCSCC2)o1 1776111867 VDFQMZGRYZRVFC-OAHLLOKOSA-N 441.553 3.573 0 50 IHAA C[C@H](NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)[C@H]1COc2ccccc21 1875253121 LGDOCXBBNLCIBM-MGPUTAFESA-N 431.517 3.641 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 674064 JMNXXKIBCKQRND-UHFFFAOYSA-N 434.447 3.757 0 50 IHAA CCOC(=O)c1c(N)nc(Nc2nc(C)c3cc(OC)ccc3n2)nc1-c1ccccc1 1141890 DAAQLDKTWLJNSM-UHFFFAOYSA-N 430.468 3.906 0 50 IHAA Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1 2804677 JCYKZYWUPIECCV-UHFFFAOYSA-N 449.405 3.959 0 50 IHAA Cc1ccc(Cn2cc(-n3c(S)nnc3-c3c(Br)c(C)nn3C)cn2)cc1 2808431 YUJGVXSPFZUNAB-UHFFFAOYSA-N 444.362 3.581 0 50 IHAA Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 2830513 HKOOKMBWEXGDRH-YTMAHBJJSA-N 428.488 3.578 0 50 IHAA CSc1cccc(NC(=O)N2CCC[C@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c1 11661804 DPODZPSAMVJYQA-OAHLLOKOSA-N 427.526 3.811 0 50 IHAA COc1cc(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c(Cl)cc1O 12431569 IQFGQPDIFWZDQS-QGZVFWFLSA-N 438.012 3.599 0 50 IHAA Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccco3)c1)CC2 15068046 RIRWFFVGCOLPQF-IBGZPJMESA-N 434.496 3.539 0 50 IHAA CCOc1cc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc(Br)c1OC 16475103 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CCN(CC)CCn1c(NC(=O)[C@@H](C)Cn2cc(Br)cn2)nc2ccccc21 2792037 PXOWXVARMLAISN-HNNXBMFYSA-N 447.381 3.612 0 50 IHAA COc1ccc(CN(C)Cc2ccncc2C)cc1OC[C@H](O)CN(C)Cc1ccccc1 11661522 JKSCKOQZWNHDDP-RUZDIDTESA-N 449.595 3.902 0 50 IHAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(CCCc1ccccc1)CC2 14755290 CYHJJSCRFMPTHS-UHFFFAOYSA-N 435.597 3.671 0 50 IHAA COC(=O)c1c(NC(=S)N2CCN(c3cccc(O)c3)CC2)sc2c1CCCC2 17097653 SJAROLGABRXEEY-UHFFFAOYSA-N 431.583 3.638 0 50 IHAA Cn1ncc(C(=O)O)c1C(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl 20614461 BKFZRPUQMUYDFP-UHFFFAOYSA-N 428.663 3.576 0 50 IHAA Cc1noc(C)c1CC(=O)OC1CCN(CCOc2cccc(Br)c2)CC1 170609426 QDANJLXUXNHVRT-UHFFFAOYSA-N 437.334 3.683 0 50 IHAA CCC(=O)c1ccc(NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)c(S(N)(=O)=O)c1 225536539 YPRDJLCJWIZMBJ-NRFANRHFSA-N 445.585 3.574 0 50 IHAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 245309434 CTLOGBVHJCVBFC-NXNJFABFSA-N 449.510 3.952 0 50 IHAA CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC[C@H](C)C2)c2sccc23)cc1 263615088 AMSCGOWHXOWYEH-AWEZNQCLSA-N 441.582 3.971 0 50 IHAA O=C1Cc2cc(CNC(=O)N[C@@H]3CCCc4ccc(Br)cc4C3)ccc2N1 1857530132 MGTPIYPHYZKNRJ-GOSISDBHSA-N 428.330 3.691 0 50 IHAA CC1(C)CO[C@H](CC(=O)N=[S@@]2(=O)CCCN(c3nc(-c4ccccc4)ns3)CC2)C1 2332239142 YFBWSOYOQPFRKK-BJLXPSRBSA-N 448.614 3.615 0 50 IHAA O=C1C[C@H](C(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)c2ccc(F)cc2N1 2356154013 DQCJCSCAAOHCAA-IBGZPJMESA-N 433.483 3.823 0 50 IHAA CCc1c(O)nc(SCC(=O)Nc2nc3c(s2)CCCC3)n(-c2ccccc2)c1=O 10034992 YVPUPIVMISLRHP-UHFFFAOYSA-N 442.566 3.567 0 50 IHAA CC(C)Cc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)nc(=O)[nH]1 12597139 BVTVSKZYTIMQJL-LJQANCHMSA-N 443.547 3.955 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc(OC)ccc2OC)C1 12718720 POBABNMEGSCIOX-XMMPIXPASA-N 429.488 3.871 0 50 IHAA COc1ccc(C[C@]2(CCC(=O)NCCc3ccc(Cl)cc3)CCC(=O)N2)c(F)c1 14879226 WFGRLJYPCYAXJF-QHCPKHFHSA-N 432.923 3.818 0 50 IHAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCCC(=O)O)cc1 16115487 NMODMMFBGXKWLE-HMMYKYKNSA-N 444.915 3.881 0 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CN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 12041365 GPPQJVQDLFBERS-OAQYLSRUSA-N 439.560 3.729 0 50 IHAA CN(Cc1cccc2cnccc12)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1 12595166 ZFGTUDYGCZEQLK-UHFFFAOYSA-N 430.464 3.529 0 50 IHAA Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 14537329 BHOFMYXMYBUWDU-GOSISDBHSA-N 435.597 3.817 0 50 IHAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)CO)cnc2n1CCC(C)C 14752325 HENRZUIEYZWGOG-AWEZNQCLSA-N 428.489 3.507 0 50 IHAA Cc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)n1 15006693 CFSOIHFZNZWWGU-DEOSSOPVSA-N 433.596 3.857 0 50 IHAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1 17743336 JUYCGKWFQDMOBL-UHFFFAOYSA-N 444.516 3.773 0 50 IHAA Cc1nn2c(N3CCN(CCO)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1Cl 20567000 JUVZGELJIJYIQW-UHFFFAOYSA-N 427.980 3.770 0 50 IHAA CN(Cc1ccccc1)C[C@H](O)COc1ccc(CN2CCN(c3ccccc3)CC2)cc1 20869107 JLTOALWBELDSHP-MHZLTWQESA-N 445.607 3.881 0 50 IHAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N1CCCC[C@@H]1CCn1cccn1 77387124 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3.527 0 50 IHAA CC(=O)Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1 1113332 LJKAAIAYFOBFDJ-UHFFFAOYSA-N 426.567 3.696 0 50 IHAA COc1ccc2c(c1)N(C(=O)CN1C(=O)CCC1=O)C(C)(C)c1ssc(=S)c1-2 1778485 QPVRDTJVBNIAAZ-UHFFFAOYSA-N 434.564 3.945 0 50 IHAA CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(Br)cc1 2860534 AWKNWRPWAHSSQW-UHFFFAOYSA-N 449.330 3.559 0 50 IHAA CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(Cc3ccccc3)C2=O)cc1 3612273 KOYVYVHNOJUKKN-NRFANRHFSA-N 433.430 3.929 0 50 IHAA Cc1cc(C(=O)N2CCC(Oc3ccc(C(=O)NCCc4ccccc4)cc3)CC2)no1 12756212 LYRKCTDDDVHAEO-UHFFFAOYSA-N 433.508 3.639 0 50 IHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CN2CCCC2)O3)c1 14992832 HTOAPJUBPIBNDW-GOSISDBHSA-N 430.932 3.540 0 50 IHAA O=C1NCCN1c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)c1 15065334 PWKNYLQBLIMBDL-XMMPIXPASA-N 437.503 3.880 0 50 IHAA COc1ccc(NC(=O)c2c(NC(=O)CNCc3cccnc3)sc3c2CCC3)cc1 55526906 OZGRBYCUBLOTGI-UHFFFAOYSA-N 436.537 3.621 0 50 IHAA Cc1cc(S(=O)(=O)N(C[C@H]2CCCO2)c2ccc(Br)cn2)c(C)s1 328594205 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BAZKYNPIPFKSKX-DEOSSOPVSA-N 443.547 3.791 0 50 IHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN([C@H]4CCSC4)CC3)C2=O)c1 14745219 AFROJSOLZPWBGH-FQEVSTJZSA-N 445.629 3.846 0 50 IHAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 14956857 QFHFQOSYNQBRBJ-QFIPXVFZSA-N 434.536 3.825 0 50 IHAA Cc1n[nH]c(C)c1CCN(C)C(=O)CN1Cc2ccccc2O[C@H](c2ccccc2F)C1 14991128 LYKBQNNDSMPGKW-DEOSSOPVSA-N 436.531 3.802 0 50 IHAA O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 16448695 IHURTGINXHDOOG-UHFFFAOYSA-N 432.381 3.571 0 50 IHAA Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)sc21 20616158 VRDISSIRVJVHKT-UHFFFAOYSA-N 426.439 3.751 0 50 IHAA NC1(C(=O)N2CC(=O)N(c3cccc(-c4ccccc4)c3)C[C@H]2Cc2ccccc2)CC1 91595744 MQULDFTZTCOLME-XMMPIXPASA-N 425.532 3.631 0 50 IHAA CCn1c(-c2ccncc2)nnc1S(=O)(=O)CCCc1ccccc1Br 170617092 ACNPSNPCSQENSW-UHFFFAOYSA-N 435.347 3.529 0 50 IHAA CN(C)C1CCN(C(C)(C)CN[C@@H]2CCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 241316687 LUARBAQIHHIECJ-BHDDXSALSA-N 436.685 3.949 0 50 IHAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1[C@@H]4[C@@H]5[C@@H]6[C@@H]4[C@]14c1ccccc1CC[C@]64[C@H]53)C2 248339198 SIOJNJDNFFYJBS-RTEIZPLTSA-N 441.575 3.684 0 50 IHAA Cc1ccc(OCc2nn([C@@H]3CC(=O)[C@H]4OC[C@H]3O4)c(=S)n2-c2ccccc2)cc1C 254490297 VRIHDHNNTBPHFK-UZKOGDIHSA-N 437.521 3.855 0 50 IHAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC)cc5OC)no4)cc3CO2)cc1 263618667 UXBDNVJBFJFQGX-NRFANRHFSA-N 434.452 3.897 0 50 IHAA CS(=O)(=O)N1CCC(c2nc(C3(c4cccc(C(F)(F)F)c4)CCC3)no2)CC1 445520738 MTCKKVJDZHQARI-UHFFFAOYSA-N 429.464 3.697 0 50 IHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)c2cc3c(cc2F)NC(=O)CC3)C1=O 767825497 WDLGTCQIFPSEAR-RUZDIDTESA-N 445.450 3.514 0 50 IHAA O=C(NCc1nc(-c2ccccc2Cl)no1)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 827676369 AETVOOQFPINRGL-BXBLUCELSA-N 438.919 3.593 0 50 IHAA COc1ccc(CCN(Cc2cccc(Cl)c2)C(=O)[C@@H]2CCCN(C(N)=O)C2)cc1 952989393 UZBSWRARYILLQW-LJQANCHMSA-N 429.948 3.711 0 50 IHAA Cc1cc(-c2nn(C)c(Cl)c2CN2C[C@H]3CNC[C@@]3(CCc3ccccc3)C2)no1 1772708538 IUDYAIHREUXXOQ-JPYJTQIMSA-N 425.964 3.691 0 50 IHAA COC(=O)c1coc(CN2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)n1 1857702341 JMZCAVOJWPWARP-HXUWFJFHSA-N 427.545 3.533 0 50 IHAA O=S(=O)(NCc1ccco1)c1cccc(NCc2ccc(-n3ccnc3)c(F)c2)c1 1875255542 BGWLMCRGVGLVMG-UHFFFAOYSA-N 426.473 3.695 0 50 IHAA CC(C)c1ccc(-c2nc(CC(=O)N[C@@H]3CCCN(S(=O)(=O)C4CC4)C3)cs2)cc1 1875257077 ACCSVGSZWCCJMD-GOSISDBHSA-N 447.626 3.549 0 50 IHAA COC(=O)c1cnc(C)cc1N1CC[C@H](CNC(=O)[C@@H]2CCC[C@@]3(C2)CC3(F)F)[C@@H](C)C1 1875338106 NTAZODDAVASBIB-GDEXEMPNSA-N 449.542 3.971 0 50 IHAA CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](C)c3ccc4nc(C5CC5)[nH]c4c3)cc2C[C@@H]1C 2325862244 NVPCTKKTEPOZEN-KBPBESRZSA-N 438.553 3.777 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1(c2ccccc2)CCOCC1 1120787 CYWCYNAOVWNFHI-UHFFFAOYSA-N 443.550 3.631 0 50 IHAA Cc1cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)no1 2720636 YPMNMOFMBKZUFP-UHFFFAOYSA-N 431.477 3.894 0 50 IHAA O=C(NCCOC12CC3CC(CC(C3)C1)C2)[C@H]1CCCC[C@H]1C(=O)OCC(F)(F)F 4127342 OXHIKTRZTJORNN-JKQUEYGFSA-N 431.495 4.000 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)Oc1ccccc1 9260731 BNHWHNCUHYDUKD-HNNXBMFYSA-N 440.525 3.955 0 50 IHAA COc1ccccc1N(C[C@H](O)CN1[C@@H](C)CCC[C@@H]1C)S(=O)(=O)c1ccccc1 11852027 KEEHFUFQYWCYRH-SLFFLAALSA-N 432.586 3.514 0 50 IHAA CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N(C)Cc2cccc3ncccc23)c1 12155201 MBNKIHIDTOVLAP-UHFFFAOYSA-N 434.540 3.778 0 50 IHAA CCn1c(CN2CCC(n3nccc3NC(=O)c3cccnc3)CC2)nc2ccccc21 19758191 VBFJVTCQRIAMPS-UHFFFAOYSA-N 429.528 3.737 0 50 IHAA O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 100623337 VVXDFAVNPAJNEX-TZYAJKAJSA-N 431.488 3.501 0 50 IHAA O=C(Oc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100916954 ODSWUCHDWZJBHK-LSOMNZGLSA-N 438.277 3.980 0 50 IHAA COc1ccc(CN2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2CCO)cc1C 104438066 IJNMQTVMEAXFOU-JOCHJYFZSA-N 443.657 3.730 0 50 IHAA O=C(C1CN(C(c2ccccc2)c2ccccc2)C1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225426233 LVCDEWBPDNDHIO-OFNKIYASSA-N 439.559 3.515 0 50 IHAA biogenic COc1ccc([C@H]2Cn3nnc(C(=O)Nc4ccc(Br)cc4)c3CO2)cc1 263617088 MADBYCIUJLFAAX-QGZVFWFLSA-N 429.274 3.573 0 50 IHAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c2c1 739817041 QWVLFOXLWDQRRZ-UHFFFAOYSA-N 438.413 3.872 0 50 IHAA COCC1(CC(=O)N2CC[C@@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)CC1 952893947 OUWYEIFBIDWRSN-LJQANCHMSA-N 427.398 3.725 0 50 IHAA O=C(CC(C1CCC1)C1CCC1)N=[S@@]1(=O)CCCN(C(=O)c2cc(C3CC3)no2)CC1 2332238711 JCBPJRKNYPNXJS-WJOKGBTCSA-N 447.601 3.999 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)[C@H]3CC[C@H](c4ccccc4)N3)CC1)OCC2 2356140726 OZNJXRZOVISLOF-FGZHOGPDSA-N 436.552 3.588 0 50 IHAA CC[C@H](C)NC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 3958272 DWBQWYOYMFYVRN-GAQQMNMRSA-N 426.513 3.538 0 50 IHAA CCSc1nnc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)s1 9144593 FGBTYIYKUWHKQZ-UHFFFAOYSA-N 436.474 3.619 0 50 IHAA CN(CC1CCN(CCc2ccccc2F)CC1)C(=O)c1cnc(CN2CCCC2)s1 14971451 CMFAQDRQASBKPG-UHFFFAOYSA-N 444.620 3.905 0 50 IHAA NC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc2c1CCCC2 16733677 XCPZNWYDZTZOGM-HXUWFJFHSA-N 439.562 3.838 0 50 IHAA Cc1nn(Cc2ccc(C(=O)N(C)Cc3c(C)nn(C)c3C)o2)c(C)c1Br 20606861 QRBXBAAQIDIQDH-UHFFFAOYSA-N 434.338 3.526 0 50 IHAA COc1cc(-c2nc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)no2)cc(OC)c1OC 169755210 QNMMDFIUJTWIMG-CYBMUJFWSA-N 429.860 3.936 0 50 IHAA CCCCN1C(=O)N=C(O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C1=O 229970722 LNISKEMQKNHOST-OFVILXPXSA-N 432.524 3.643 0 50 IHAA COc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2C)c1 239433679 YHRFHSKJRRFPRY-BSZKWMGISA-N 442.515 3.661 0 50 IHAA O[C@@H](COCCOc1ccc(Cl)cc1)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 242273777 YFWIKFAGWQBGJA-CTNGQTDRSA-N 433.932 3.705 0 50 IHAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN([C@@H](C)CCn1cccn1)C2 299787920 TYXZYNBSYUSTIC-XTXLJPNXSA-N 429.568 3.753 0 50 IHAA CCOC(=O)[C@H](Cc1ccccn1)NC(=O)c1c(-c2ccc(C(F)(F)F)cc2)noc1C 464470859 LNZNJNACKDLDSJ-KRWDZBQOSA-N 447.413 3.968 0 50 IHAA Cc1cc2c(cc1C)[C@@H](C(=O)N1CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC1)CO2 473929156 BZENWNUGYAMHDK-UZLBHIALSA-N 448.519 3.620 0 50 IHAA C[C@]1(c2ccc(C(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)cc2)NC(=O)NC1=O 480557157 QHCUHNLVBQQHTN-ATIYNZHBSA-N 425.488 3.529 0 50 IHAA COc1ccc(-c2oc3cc(C)n([C@@H](CCSC)C(=O)O)c(=O)c3c2CC(=O)O)cc1 1857526774 XQCPGXNELKXIHU-INIZCTEOSA-N 445.493 3.584 0 50 IHAA O=C(NCCN=c1[nH]cnc2ccccc12)Nc1ccccc1N1CCc2sccc2C1 1875252778 UMELVKGEOBLMJI-UHFFFAOYSA-N 444.564 3.910 0 50 IHAA CC[C@H](C(=O)OC(C)C)n1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O 791253 RPSNHLNSNCIJCG-OAHLLOKOSA-N 443.525 3.930 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 1151456 NMTOQACGTACAJN-UHFFFAOYSA-N 446.550 3.914 0 50 IHAA COc1cc(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2)cc(OC)c1OC 1155866 WRXLVCQVQLQDFF-UHFFFAOYSA-N 428.437 3.723 0 50 IHAA Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1 9046686 RCYXLCOTQGNMGQ-UHFFFAOYSA-N 426.929 3.726 0 50 IHAA COCc1ccc(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)o1 12448653 WLRNHCRSLBXLHX-UHFFFAOYSA-N 426.605 3.629 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1C[C@@H]1CCCO1 14541795 CBVFMSBYBXXYJG-FZMZJTMJSA-N 442.438 3.713 0 50 IHAA Cn1c(CN2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)nc2ccccc21 14748665 KTRWQGNASGZGLZ-JOCHJYFZSA-N 447.583 3.531 0 50 IHAA COc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@@H](C)Oc2cccc(Cl)c2)O3)nn1 14980734 ZJVSUEWPXTXEIJ-AUUYWEPGSA-N 439.899 3.693 0 50 IHAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H]1CCCN2CCCC[C@H]12 14986376 VGGDMNISFGKUKC-FBBABVLZSA-N 448.007 3.804 0 50 IHAA O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1Cc1ccccc1)CCCC4 20029332 BRBMMVABLVHOOD-UHFFFAOYSA-N 432.549 3.770 0 50 IHAA O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1)c1ccccc1-n1cccn1 20907022 QDCZFQHJMKVTDA-KRWDZBQOSA-N 431.883 3.716 0 50 IHAA COc1cc(-c2nc(CN3CCN(c4ccccc4F)CC3)c(C)o2)cc2c1OCO2 55244889 IACIIPJSLQTMKT-UHFFFAOYSA-N 425.460 3.849 0 50 IHAA CCOc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(OC)c(F)c5)no4)c3CO2)cc1 169758432 UYEZPUKRWNCIFD-LJQANCHMSA-N 437.431 3.813 0 50 IHAA COc1ccc(-c2nc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)no2)c(OC)c1 169770854 LXUOVWAJCGBPOE-SFHVURJKSA-N 439.859 3.937 0 50 IHAA O=C(NCc1ccc(F)cc1Cl)c1cc2n(n1)C[C@@H](c1ccc3c(c1)OCO3)OC2 169779605 ARXGFSDZPZVLFS-FQEVSTJZSA-N 429.835 3.606 0 50 IHAA Cc1nn(CC(C)C)c(C)c1S(=O)(=O)N(Cc1ccccc1C(F)(F)F)C1COC1 170598302 NUVGRSULTGPWDU-UHFFFAOYSA-N 445.507 3.764 0 50 IHAA Cc1cc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)n1Cc1cccs1 170672163 LASITWSILTVENT-UHFFFAOYSA-N 425.510 3.672 0 50 IHAA CC[C@H](C)n1cnc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)c2cccc(OC)c2)c1 222139638 AKUXIFWXCWERAH-PGRDOPGGSA-N 443.569 3.787 0 50 IHAA COc1ccc(-c2onc(N3CCCC3)c2C(=O)N(C)Cc2n[nH]c3c2CCCC3)cc1 1704316641 YKXNGLQDZNARLT-UHFFFAOYSA-N 435.528 3.825 0 50 IHAA C[C@H](CNC(=O)C(=O)N(CCCO)[C@H]1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 1875259807 RFKPSRXWSAPRJA-IERDGZPVSA-N 448.485 3.824 0 50 IHAA Cn1ncc(C(=O)N[C@@H]2COc3ccc(Br)cc3C2)c1Cc1ccccc1 2325840572 GQQINKHOGWVIIV-KRWDZBQOSA-N 426.314 3.507 0 50 IHAA COc1ccc([C@H](O)[C@H](C)NC(=O)[C@@H](C)c2ccc(I)cc2)cc1 2325860269 AZGQOCDWJZFPJF-ZJNRKIDTSA-N 439.293 3.642 0 50 IHAA O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1ccc(Cl)cc1 851719 NCWFVRXHXORZSL-ZDUSSCGKSA-N 436.689 3.882 0 50 IHAA Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 1061721 CPROFXOHTOINPG-UHFFFAOYSA-N 430.487 3.534 0 50 IHAA Cc1ccccc1OCC(=O)NCc1cccc(CNC(=O)COc2ccccc2C)c1 1164465 VWWPNPLSLBPWSW-UHFFFAOYSA-N 432.520 3.694 0 50 IHAA COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@H](C)C2 2037016 YEFOAORQXAOVJQ-OZAJXLCCSA-N 432.513 3.891 0 50 IHAA biogenic,in-vitro COc1ccc(CCN2C(=O)CC[C@@H]2CCNCc2cc3c(cc2Cl)OCO3)cc1 11967308 AYDMPYWWRTZDTI-GOSISDBHSA-N 430.932 3.791 0 50 IHAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(Sc4nncn4C)o3)C2)cc1F 12430427 BJGXEXCPENFNDD-OAHLLOKOSA-N 430.505 3.802 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2ccccc2F)C1)N1CCN(Cc2ccccc2)CC1 15068223 HDKNQMRVVNBYPV-JOCHJYFZSA-N 437.559 3.803 0 50 IHAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CNCCc1ccccn1 19228556 FWHGBBWKKKIQAC-UHFFFAOYSA-N 433.537 3.900 0 50 IHAA COc1ccccc1-n1cc(CN2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)cn1 23375391 HJWNOPFCNPOCJM-XMMPIXPASA-N 431.584 3.668 0 50 IHAA COc1ccc(OC)c(-c2nc(CN3CCc4[nH]cnc4[C@@H]3c3ccncc3)c(C)o2)c1 199308820 WAOIBUCCQBQVLC-QHCPKHFHSA-N 431.496 3.933 0 50 IHAA CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2cc3ccc(Br)cn3n2)cc1 225466571 BLJYRKSVUXQDQX-UHFFFAOYSA-N 429.318 3.763 0 50 IHAA CN(C)CCOc1ccc(NC(=O)[C@H](c2ccccc2)N2Cc3ccccc3C2=O)cc1 409414298 KKBZLIJLEMQUHM-DEOSSOPVSA-N 429.520 3.963 0 50 IHAA Cc1c(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cnn1-c1ccc(O)nn1 485261005 PIRRCVXGSGYGEB-UHFFFAOYSA-N 429.440 3.573 0 50 IHAA CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2)c1 747178810 MYWIBBFKHMUACD-UHFFFAOYSA-N 436.468 3.934 0 50 IHAA CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)/C=C/c1ccccc1OCc1ccccc1 1441819700 KUPNWBFMTIEAIC-JXVRESAISA-N 442.581 3.599 0 50 IHAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccco1 879824 DOGSWHCOANNELH-UHFFFAOYSA-N 438.427 3.810 0 50 IHAA O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@H](C(F)(F)F)C1 1011229 RYUCKNKFMZQXEV-KBPBESRZSA-N 438.899 3.542 0 50 IHAA CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1ccc(Cl)c(C(F)(F)F)c1 1135279 ZIZTUPJRWMIWEX-UHFFFAOYSA-N 426.888 3.964 0 50 IHAA CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCCC2 1148571 YFEJMTHMWGDAFM-UHFFFAOYSA-N 426.494 3.709 0 50 IHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCSC)ccc1OCc1ccccc1 4113660 ZDVOGXVGNFDBRZ-NRFANRHFSA-N 442.537 3.808 0 50 IHAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1nc2c(s1)CCCC2 11813608 IZRCXRPCAFGULY-QFIPXVFZSA-N 431.989 3.963 0 50 IHAA CC(=O)Nc1cnn(-c2ccc(C(=O)N3CCC(c4nc5cc(F)ccc5[nH]4)CC3)cc2)c1 11912157 SPEKXVIFLVTKGG-UHFFFAOYSA-N 446.486 3.866 0 50 IHAA CC(=O)Nc1cc(C(=O)NCCc2cccs2)cc2ncn(CCc3ccccn3)c12 11912706 HVPRDMZRLFIYHF-UHFFFAOYSA-N 433.537 3.666 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Cc3cccs3)C2)c(OC)c1 12000904 GGBVJDUAWVGPHQ-QGZVFWFLSA-N 430.570 3.643 0 50 IHAA COc1cc(/C=C/[C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)ccc1O 14955795 UECPGVDJNUIKKT-ZITNQKITSA-N 434.536 3.688 0 50 IHAA CSc1ncc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)cn1 55224981 ZNBPMIWDWCMUAW-UHFFFAOYSA-N 426.586 3.868 0 50 IHAA Cc1ncn(-c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ncn2)c1C 72441460 SLGJCOOMBDKNHH-UHFFFAOYSA-N 438.535 3.909 0 50 IHAA Cc1c(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cnn1Cc1ccccc1 195593085 PVXCTNTVMJBCQE-HSZRJFAPSA-N 430.552 3.958 0 50 IHAA CC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)c1 239308831 GZKUFCZDPHINBR-RCTKEMKKSA-N 426.472 3.699 0 50 IHAA Cc1c(Cl)cccc1N(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)C(=O)C(F)(F)F 245312346 UOFDCAXNIFHUFR-DPNLBMGJSA-N 438.833 3.554 0 50 IHAA CC(=O)N[C@H](CC(=O)N1CCC[C@@H]1[C@H]1CCCN1C(=O)OC(C)(C)C)c1cccs1 252452359 DPAMMKGSFOJVOU-KZNAEPCWSA-N 435.590 3.706 0 50 IHAA Cc1noc(C)c1C(C)(C)C(=O)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 801250379 CHBPMNLINTYCGR-UHFFFAOYSA-N 426.435 3.978 0 50 IHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3c[nH]c4ccccc34)CCSCC2)o1 1848442669 DYBLSAZDPAXYDD-UHFFFAOYSA-N 426.538 3.649 0 50 IHAA C[C@@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1875258477 PEEXZRMMNSNAQL-CQSZACIVSA-N 442.468 3.816 0 50 IHAA C=CC(=O)N1CCC(C(=O)N[C@H]2CCCc3cc(NC(=O)OC(C)(C)C)ccc32)CC1 1875365547 XNWNBNUHYREENQ-FQEVSTJZSA-N 427.545 3.952 0 50 IHAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(NC(C)=O)c3)n2C)cc1 2826470 KJBPAAODECDCBM-CQSZACIVSA-N 439.541 3.959 0 50 IHAA O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12)c1ccccc1 8691515 VHJSCQSNCPYRRD-FPOVZHCZSA-N 429.863 3.957 0 50 IHAA aggregator Cc1ccccc1Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 9861080 OGDKWDAPJWZPNK-UHFFFAOYSA-N 440.956 3.736 0 50 IHAA biogenic Cc1ccc(-c2cc(C(=O)N3CCC(N4CCCCC4)CC3)cc(-n3cnnn3)c2)s1 12219077 DJYSDFKVFMWPIN-UHFFFAOYSA-N 436.585 3.790 0 50 IHAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCn2ccc(C)n2)C3)s1 14955329 NYQIHVNVVFNWGY-KRWDZBQOSA-N 427.501 3.772 0 50 IHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2ccco2)CC1 14958544 LTSJAURFGAUTBG-XMMPIXPASA-N 448.567 3.568 0 50 IHAA Cc1ccccc1CCN1CCC(CN(C(=O)C2=NN(C)C(=O)CC2)C2CCCC2)CC1 14977731 VWVNSRKGFKEDKL-UHFFFAOYSA-N 438.616 3.629 0 50 IHAA O=C(NC1CCCC1)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)sc2c1CCC2 17097114 PSSBOJMQGNBQBN-DJQNDVTLSA-N 430.570 3.985 0 50 IHAA COc1ccc(CN2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)cc1Cn1cccn1 23505416 YKFVWGNGIQJPDH-AREMUKBSSA-N 445.611 3.727 0 50 IHAA Cc1ccc(-c2nc(CC(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)cs2)cc1 169775476 HALONUGULKLHRO-FQEVSTJZSA-N 446.532 3.856 0 50 IHAA O=C(N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1)C1(c2ccccc2)CC1 169778037 XIAVYFWFZBNSNS-LJQANCHMSA-N 426.480 3.500 0 50 IHAA O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)Oc1ccc(Cc2ccccc2)cc1 239025285 BIUAVPJLPBTIMZ-SGEJCHJDSA-N 427.500 3.626 0 50 IHAA C[C@@H](O)C[C@@H]1CCCCN1C(=O)C(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875338718 IUMSSRJVGYZONK-GRGSLBFTSA-N 426.479 3.610 0 50 IHAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3c[nH]c4ccccc4c3=O)C2)[C@@H]2CCCC(=O)N12 2356139586 TXRXHWPPEGYWNE-PNQHUFSXSA-N 435.568 3.806 0 50 IHAA O=C(NCC(=O)N1CCC2(CC1)OCCc1ccsc12)c1cc(Cl)ccc1Cl 2356142493 UVDDIYYALRFZKN-UHFFFAOYSA-N 439.364 3.875 0 50 IHAA CC(C)OC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)cc1 669984 RPUXIXAWIKOOJY-UHFFFAOYSA-N 431.905 3.612 0 50 IHAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(Br)cc2)NC(=O)N1 844443 VJGGDUWPISGNEI-SFHVURJKSA-N 445.269 3.549 0 50 IHAA CCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 947474 RINMZZVOJKRSRL-LFYBBSHMSA-N 429.523 3.995 0 50 IHAA COc1ccc(C2(CNC(=O)c3cc(OC)c(OC)c(OC)c3)CCCC2)cc1OC 5023225 PISBTWXSSKHGPG-UHFFFAOYSA-N 429.513 3.971 0 50 IHAA biogenic COc1cccc(CCNc2ncnc3sc(C(=O)N4C[C@H](C)O[C@H](C)C4)c(C)c23)c1 12026733 PFLFMQDTJLHBIL-GASCZTMLSA-N 440.569 3.912 0 50 IHAA COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4cc(C5CC5)on4)C3)C2)c1OC 12479094 HMEPTHXZWOTOHN-XMMPIXPASA-N 425.529 3.698 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc3c2OCO3)CC1)c1ccccc1 14973278 FPYPKJIMMNNYBL-DEOSSOPVSA-N 448.523 3.775 0 50 IHAA CCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 16382553 RMBBEAVWBBTNGD-JOCHJYFZSA-N 439.581 3.983 0 50 IHAA O=C(c1ccccc1Cl)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19772808 DAUUDOGXUBFTJO-UHFFFAOYSA-N 447.922 3.547 0 50 IHAA CN(Cc1ccncn1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 23311410 RFBPXOPTEKHTMI-UHFFFAOYSA-N 446.942 3.608 0 50 IHAA CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CC[C@H](c4ccccc4)C[C@H]32)C1=O 229988428 TYEXNKPJGRQRIV-JXFKEZNVSA-N 437.927 3.686 0 50 IHAA COC(=O)[C@H]1CCc2c(nn(CCCc3cccc(F)c3)c2I)C1 252490515 KVYDTFIFBBIGGB-ZDUSSCGKSA-N 442.272 3.538 0 50 IHAA CCOc1cc(/C=C/C(=O)N2CC[C@H]3[C@@H](CCN3C(=O)OC(C)(C)C)C2)ccc1OC 253418372 PEUSVDUPPNJAEP-FQPQFXKESA-N 430.545 3.965 0 50 IHAA COc1cc2c(c(OC[C@@H](O)CNC(C)C)c1)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 254712984 LMFGSZBVOQSYSJ-RXVVDRJESA-N 447.572 3.915 0 50 IHAA biogenic COCCn1ccc2c(OCC(=O)Nc3nc4ccc(NC(C)=O)cc4s3)cccc21 263588387 SSSRVCNHZQXSAY-UHFFFAOYSA-N 438.509 3.873 0 50 IHAA CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC=C(c2ccc(Cl)c(Cl)c2)CC1 460292552 VDZXDLBEKKRMBJ-LBPRGKRZSA-N 444.388 3.509 0 50 IHAA O=C(NC1CCC(N2CCCCC2=O)CC1)c1csc(-c2ccc3c(c2)OCO3)n1 1875311440 ZGRNDIQOZQOMJN-UHFFFAOYSA-N 427.526 3.592 0 50 IHAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)Nc1nn(-c2ncccn2)cc1Br 2325708485 HKPSTLIRVLUZPL-FMKPAKJESA-N 436.354 3.841 0 50 IHAA COc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 824533 TZEAAHPGQXUFFO-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1Cl 1311729 UCTAQTAYENRDLV-UHFFFAOYSA-N 440.352 3.965 0 50 IHAA CCn1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c(C(=O)NCC(C)C)n1 2800409 FHDAMASTYUGBLL-UHFFFAOYSA-N 426.439 3.620 0 50 IHAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3c(C)coc3C)c3ccccc32)cc1OC 2854519 NKXDNNQUVWHBHM-RUZDIDTESA-N 435.476 3.921 0 50 IHAA COc1ccc(NC(=S)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1Cl 9850598 JBWWJPMGZIYNEA-UHFFFAOYSA-N 436.984 3.986 0 50 IHAA Cc1cccc(C[C@H](C)N2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)n1 11667984 WFGDTFVFBXOOBL-SFHVURJKSA-N 447.539 3.836 0 50 IHAA O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(OCc2cccnc2)CC1 12308304 VLIPWUVCKRFQDO-UHFFFAOYSA-N 429.423 3.748 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)N(CCO)C(C)C)c(C)c23)c1 12454932 QFINEDQLBUVSBS-UHFFFAOYSA-N 428.558 3.506 0 50 IHAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCCC2)CN(Cc2ccncc2)C1 14732589 AYKWDQHXUJFERE-RPWUZVMVSA-N 446.595 3.660 0 50 IHAA Cc1nc(C)c(C(=O)NC[C@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)s1 14887996 JFYUGFBWWMJGTD-GOSISDBHSA-N 442.562 3.564 0 50 IHAA COc1ccc(CCN[C@@H]2CCc3c(sc4ncn(CC(C)C)c(=O)c34)C2)cc1OC 15069728 QFGBAGXYNUQJDR-QGZVFWFLSA-N 441.597 3.821 0 50 IHAA COc1ccccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 22184925 BBMJMJKTUOMMGH-KQWNVCNZSA-N 444.512 3.923 0 50 IHAA Cc1c(O[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 26771616 QVTYWGMYZTWEPJ-IIBYNOLFSA-N 449.503 3.560 0 50 IHAA biogenic Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCc1ccc(OCCCC(=O)O)cc1 170672682 CXQLCRQLLWPDBY-UHFFFAOYSA-N 443.450 3.941 0 50 IHAA Cc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCC3 245241032 WMFXLMDQUNVGID-LEHBWIKQSA-N 425.525 3.511 0 50 IHAA biogenic Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)c1ccc3[nH]ccc3c1)C2 299755999 GWZAABKDAWZTKC-UHFFFAOYSA-N 444.560 3.990 0 50 IHAA COc1cccc(F)c1C(=O)N[C@@H](CNC(=O)c1n[nH]c(C)c1Cl)C1CCCCC1 1857531132 QWDOUHWBNHFXRB-HNNXBMFYSA-N 436.915 3.628 0 50 IHAA O=C(NCCS(=O)(=O)Cc1ccccc1)N1CC[C@@H](Cc2ccc(C(F)F)cc2)C1 1875260585 PONXHXPKXOFFCV-IBGZPJMESA-N 436.524 3.813 0 50 IHAA CCOc1ccc(Cn2cc(-c3cccc(C(=O)N[C@@H](CC)CC(=O)O)c3F)nn2)cc1 1875353920 KSKFBSBLJHFOPI-INIZCTEOSA-N 440.475 3.514 0 50 IHAA COc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(OC)c1OC 1073073 LWHJLZRUWCDIQX-UHFFFAOYSA-N 425.312 3.982 0 50 IHAA COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 1144732 DKXPRWRBTARICI-UHFFFAOYSA-N 444.553 3.744 0 50 IHAA CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1 2872139 IWMKRQFCJZOOSU-FQEVSTJZSA-N 425.451 3.857 0 50 IHAA O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2ccccc2)CC1 4018752 UOTJMNUIWKDVJV-UHFFFAOYSA-N 434.517 3.537 0 50 IHAA O=C(COc1ccccc1Cl)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 8605572 HXZGGBBRWRUKTC-UHFFFAOYSA-N 433.917 3.974 0 50 IHAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 8656515 ALPRTWDWEWNFAV-NRFANRHFSA-N 440.546 3.984 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cc(C(C)C)[nH]n2)CC1)c1ccccc1 11664217 WLKDMQMPUWEEQE-HSZRJFAPSA-N 436.560 3.893 0 50 IHAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCC[C@@H](CO)C3)cc(NC(C)=O)c21 11965386 SCCJHBPIPCRNPC-MRXNPFEDSA-N 438.503 3.665 0 50 IHAA COc1ccc(CCNC(=O)C2CCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1OC 14990903 WOSMTXLARNSPIB-UHFFFAOYSA-N 448.567 3.839 0 50 IHAA COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1OC 16400574 AHNAXXKQMXMEGG-HNNXBMFYSA-N 449.598 3.933 0 50 IHAA CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(COc2ccc(F)cc2F)on1 19836665 ACFXJDXUHHKESG-UHFFFAOYSA-N 426.379 3.854 0 50 IHAA C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(N3CCC3=O)cc2)cc1 225611596 NUBHLZOTGRIMDS-ROUUACIJSA-N 435.524 3.844 0 50 IHAA Cc1ccccc1C(=O)N1CCC(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 229304555 JBBICJCZWHMEMB-ITBLURSFSA-N 428.573 3.720 0 50 IHAA COc1ccc(CCNS(=O)(=O)c2cc(C)c(C)cc2Br)cc1OC 230517185 SBZGUNQQROLWJK-UHFFFAOYSA-N 428.348 3.604 0 50 IHAA COc1ccc(C(=O)N2[C@H](CC(=O)Nc3cc(C)cc(C)c3)C(=O)N[C@@H]3CCCC[C@H]32)cc1 239403009 RJUCJJZVFJESCM-DNVJHFABSA-N 449.551 3.593 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239425780 VFVQIDHBAPXDDK-UMUUVQLOSA-N 441.483 3.592 0 50 IHAA O=C(/C=C/c1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1 299801015 WXNYUYAVKUNEMR-CJZRDCOESA-N 443.591 3.673 0 50 IHAA Cc1cc2c(cc1C)CN(c1cccc(C(=O)N3CC[C@@]4(CO)CCCN(C)[C@@H]4C3)c1)C2 1704300742 YXBKQRRKEXUCNM-XNMGPUDCSA-N 433.596 3.742 0 50 IHAA Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[N@@]2S(=O)(=O)c2ccc(C)cc2)cc1 1857525279 KONAWPLBZBEDLR-YTFSRNRJSA-N 427.547 3.849 0 50 IHAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(CO)c3ccccc32)cc1 1087819 NAHLFLZIUIGTKJ-PGAZUGQPSA-N 425.484 3.628 0 50 IHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCC1 1162118 OGAGDTGNTGRSCM-UHFFFAOYSA-N 441.380 3.849 0 50 IHAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 1204627 NQBJFCRCGSYPRI-UHFFFAOYSA-N 438.505 3.941 0 50 IHAA COc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2)cc1 15066872 NKCFQLLSHWPGMW-UHFFFAOYSA-N 427.451 3.895 0 50 IHAA COc1ccc(CNCCOc2ccccc2)cc1OC[C@H](O)CN1CCCCCCC1 15070129 LMAFYZGXKPAGMU-HSZRJFAPSA-N 442.600 3.870 0 50 IHAA COc1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)ccc1OCc1ccc(Cl)cc1 15416900 OCQRSDMRFMHALP-UHFFFAOYSA-N 446.912 3.827 0 50 IHAA CCOCCOCc1cccc(NC(=O)N2C[C@H](CC)N(CC(C)(C)O)C[C@H]2CC)c1 252515698 MWMKNYZIZPTRMX-FCHUYYIVSA-N 435.609 3.717 0 50 IHAA C[C@H]1Oc2ccc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)cc2NC1=O 410205346 QYULJBQHELHINY-JLCFBVMHSA-N 443.459 3.601 0 50 IHAA C[C@H](NC(=O)Nc1ccn([C@H]2CCN(C(=O)OC(C)(C)C)C2)n1)c1nc2ccccc2[nH]1 792430182 HECSAPHIBWKUCD-GJZGRUSLSA-N 439.520 3.824 0 50 IHAA Cc1cc(C(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)c2c(C3CC3)noc2n1 1875254866 MAUIVKUWMNHYNX-LJQANCHMSA-N 440.931 3.865 0 50 IHAA CCOC1CC2(C1)C[C@@H]2NC(=O)Nc1ccc2c(c1)N(C(=O)Cc1cccc(OC)c1)CC2 1875351458 WUUFCJYUODJDAB-JEPVQIMHSA-N 449.551 3.906 0 50 IHAA CCOC1CC2(C1)C[C@@H]2C(=O)N1CCC([S@@](C)(=O)=NC(=O)[C@@H]2CCC(C)(C)C2)CC1 2332239024 UGVZGUIKRDRHEJ-MEZXKOOZSA-N 438.634 3.633 0 50 IHAA CCc1cccc(CC)c1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1 667396 LJBNDKCOHYUPNO-CYBMUJFWSA-N 439.375 3.879 0 50 IHAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 802897 NRAJXJZHPHXCNY-UHFFFAOYSA-N 449.532 3.613 0 50 IHAA COC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 986100 DYMVDHLVWHNHHJ-MRXNPFEDSA-N 444.578 3.869 0 50 IHAA COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 1171578 VNSSMZGGXJZAEA-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA Cc1nn(CCNC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)c(C)c1Br 2795709 GKRUAEPYPCBCKW-UHFFFAOYSA-N 436.741 3.591 0 50 IHAA CN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(=O)(=O)c1ccccc1 2988429 FQNWZLQLDAIWBK-UHFFFAOYSA-N 430.551 3.768 0 50 IHAA CCc1ccc(OCc2cc(/C=C3/NC(=S)N(CCCOC)C3=O)ccc2OC)cc1 8455636 RDKXIUDBSPOCSE-RCCKNPSSSA-N 440.565 3.931 0 50 IHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccn4)c3N2)cc1 9410999 QVSNFGNZVHFXDI-ROUUACIJSA-N 431.418 3.877 0 50 IHAA COc1ccc(C2(C(=O)NC[C@@]3(c4ccccc4)CCCOC3)CCOCC2)cc1OC 10013813 FMPCWLSMTYNJNE-VWLOTQADSA-N 439.552 3.617 0 50 IHAA O=C(CC[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1)N1CCN(c2ccccn2)CC1 12054915 WHFRBDIHZRVKJC-LJQANCHMSA-N 428.527 3.701 0 50 IHAA CN(C)CC(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12132763 CZNKRRLRYWMEKT-MIFWMJNYSA-N 433.596 3.570 0 50 IHAA C[C@H](NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 12381084 CWQLNBKLFKBGNE-RPNTZMPASA-N 446.478 3.845 0 50 IHAA CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 12411233 RJJIRFFCRURTOF-HNNXBMFYSA-N 445.512 3.845 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(CCCc2ccccc2)CC1 12709685 BMSLEOZLRYPXRT-UHFFFAOYSA-N 426.557 3.547 0 50 IHAA Cc1nnsc1C(=O)N(C)C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 12711359 SANJPAPUWSEKOY-INIZCTEOSA-N 426.508 3.892 0 50 IHAA CN(Cc1cnn(C)c1)[C@H]1CCc2c(sc3ncn(CC4CCCCC4)c(=O)c23)C1 14996614 WHAOLRBTOLSEHM-SFHVURJKSA-N 425.602 3.761 0 50 IHAA Cc1nc(-c2cccnc2)sc1C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC(C)C 20607231 MZTMTIZDHLMPMR-UHFFFAOYSA-N 444.538 3.800 0 50 IHAA O=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1ccc(OC(F)(F)F)cc1 169752394 NFGRPOYOQVKEJU-UHFFFAOYSA-N 433.361 3.741 0 50 IHAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)c3)C(=O)[C@H]2C1 239235723 WOJFIYOWTOKWHS-YAKVFXAGSA-N 446.503 3.571 0 50 IHAA CS[C@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@H]1N1CCCC1 253370291 OUBHMPWIIJGZJR-KGLIPLIRSA-N 428.929 3.559 0 50 IHAA O=C1[C@@H](Nc2ncc(Br)cn2)CCCN1Cc1cccc(C(F)(F)F)c1 302042493 OBXYRIYWDPGTQU-AWEZNQCLSA-N 429.240 3.861 0 50 IHAA Cn1ccnc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cc(-c2ccccc2)no1 408516273 GJDVZVVKEPHOIN-GOSISDBHSA-N 437.500 3.509 0 50 IHAA CCCc1ccc([C@H](C)N(CC(N)=O)C(=O)Cc2c(C)nn(CC(F)(F)F)c2C)cc1 492096621 XYATVKRYMHHVFH-HNNXBMFYSA-N 438.494 3.632 0 50 IHAA COc1ccc2[nH]cc(CCn3c(=O)nc(O)c4ccc(-c5ccccc5O)nc43)c2c1 1848443008 RQHWSCCVGKLHTA-UHFFFAOYSA-N 428.448 3.602 0 50 IHAA CCn1c(=O)c2ccccc2n2c(CN([C@@H](C)COC)[C@H]3CCc4ccccc43)nnc12 1875341012 CFFBDEIBOHQLCR-UWJYYQICSA-N 431.540 3.589 0 50 IHAA Cc1onc(-c2ccc(-c3ccccc3)cc2)c1C(=O)Nc1cc(S(N)(=O)=O)ccc1O 1875362043 NUKUDEOTEVSVJD-UHFFFAOYSA-N 449.488 3.922 0 50 IHAA COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 843066 UMQDXRISYRATBV-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(Cl)c1Cl 1119438 WXQHYBLEIWRVNP-KRWDZBQOSA-N 431.283 3.916 0 50 IHAA COc1ccc(NC(=O)CSC2=N[C@H](c3ccccc3)CC(=O)N2)cc1Br 2746290 GJPPHSQMFGQIII-HNNXBMFYSA-N 448.342 3.747 0 50 IHAA COc1ccc(OS(=O)(=O)c2ccccc2)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 2817644 UNFCJUSQCPLNJZ-HMMYKYKNSA-N 435.457 3.807 0 50 IHAA CCOc1cc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc(OCC)c1OCC 8396333 QSBUAADTKXHJGW-UHFFFAOYSA-N 445.468 3.708 0 50 IHAA COCc1ccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)o1 11754246 KRZYEEFYHNXCDS-UHFFFAOYSA-N 435.524 3.794 0 50 IHAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@H](CNC(=O)c2ccc(-n4cccn4)cc2)O3)n1 11783674 JOGUZIQGASLXED-OAQYLSRUSA-N 443.482 3.819 0 50 IHAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)c2scc3c2OCCO3)C1 12712643 BXPHUTNWXCYGGO-HSZRJFAPSA-N 445.537 3.774 0 50 IHAA CC[C@H](C)n1cc(C(=O)NCCCc2ccncc2)c(=O)c(C(=O)N2CCCCCC2)c1 14983147 QEOVGSPVOACBGC-IBGZPJMESA-N 438.572 3.593 0 50 IHAA O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)c(Cl)c1)NC1CCCCC1 15836560 ACYKVNXRCMAYJG-UHFFFAOYSA-N 428.341 3.786 0 50 IHAA COC(=O)c1ccccc1NC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCC2 16192838 XFTMVGSHQVQLMR-UHFFFAOYSA-N 441.553 3.700 0 50 IHAA O=C1Nc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1 16400821 AVDXQIWNRZBSPR-UHFFFAOYSA-N 438.353 3.604 0 50 IHAA O=C(Oc1ccc(Br)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 101798936 RYXUEXOADKCODB-AAVKCTGRSA-N 444.325 3.720 0 50 IHAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239121186 JMKRAVKMURHGES-CLZKWMEGSA-N 426.516 3.598 0 50 IHAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(C)C[C@H]12 248085622 BFOGSGSBDUJOMY-UNMCSNQZSA-N 439.357 3.535 0 50 IHAA biogenic O=C(NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53)Nc1ccnc(Oc2ccc(F)cc2F)c1 433730284 RXTASFKMQJAJCQ-JOKHLOHUSA-N 439.462 3.783 0 50 IHAA C[C@H](NC(=O)C1(S(=O)(=O)c2ccccc2)CCOCC1)c1ncc(-c2ccccc2)o1 486428259 ZCPMKTCEOZUPOB-KRWDZBQOSA-N 440.521 3.542 0 50 IHAA NS(=O)(=O)c1ccc(N2CCn3c(cc4cc(Cl)ccc43)C2)cc1C(F)(F)F 493571730 HXPOLRZJZHCXFY-UHFFFAOYSA-N 429.851 3.981 0 50 IHAA Cc1cncc(CC(=O)N2C[C@H]3C[C@H]2CC[C@H]3NC(=O)[C@@]2(C)CCc3ccccc3C2)c1 1875359543 IAXJMGFDSDFKPQ-UDFVPUEDSA-N 431.580 3.623 0 50 IHAA CCn1cc(/N=c2\scc(-c3ccc4c(c3)C(C)(C)C(=O)N4)n2C[C@@H]2CCOC2)cn1 2325741326 SCPRSMFBYQFNOQ-APDGPGDQSA-N 437.569 3.932 0 50 IHAA CC1(C)C(=O)N[C@@H]2CC[C@H](C(=O)NCc3cccc(NC(=O)Nc4ccccc4)c3)C[C@@H]21 2325878034 CEQSFZSAZKHMNX-DZFGPLHGSA-N 434.540 3.888 0 50 IHAA Cn1c(=O)c2c(nc(Oc3ccccc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 1127648 LDECUYAEBFCIAR-UHFFFAOYSA-N 431.279 3.581 0 50 IHAA CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)N(Cc2ccccc2)C1=S 1185498 JBHXKEZGGURUIE-KRWDZBQOSA-N 446.370 3.796 0 50 IHAA CCOc1cc(-c2noc(CCCC(=O)N3CCCC3)n2)cc(Br)c1OC 9206584 AZSJMMHHGZKFMX-UHFFFAOYSA-N 438.322 3.852 0 50 IHAA COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)c(OC)c1 11967883 YXNLNZDJFQFHTB-QGZVFWFLSA-N 425.872 3.548 0 50 IHAA O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(Oc4ncccn4)cc3)N3CCC[C@@]123 12302206 CEVIBGXJDTYIRV-XTJBDQBJSA-N 427.508 3.602 0 50 IHAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2ccc(NC(C)=O)cc2)CC1 12578572 GBYALOZGRALYBP-UHFFFAOYSA-N 437.540 3.589 0 50 IHAA O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1[nH]ncc1I 12648953 JTRPRRYIXIELTI-UHFFFAOYSA-N 443.248 3.665 0 50 IHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 14532458 VWZSCLRMZKFFFM-UHFFFAOYSA-N 445.567 3.814 0 50 IHAA CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)NCc1cccnc1 17095462 DFRQAJMUXISSOO-SJORKVTESA-N 427.526 3.549 0 50 IHAA COc1ccc(CN2CCN(Cc3cccc(OC)c3OC)CC2)cc1Br 19781817 AMTAFPNVOLFKRY-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA COc1cc(Br)c(NC(=O)N2CCNC(=O)C[C@H]2c2ccccc2)cc1OC 170595117 DMIQYCJWVHARJE-INIZCTEOSA-N 448.317 3.561 0 50 IHAA O=C(CCCC(CO)(CO)CO)OCCCC(c1ccc(F)cc1)c1ccc(F)cc1 225617876 NUSQGKIDGGNNLG-UHFFFAOYSA-N 436.495 3.554 0 50 IHAA CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC[C@@H](C)C2)c2sccc23)cc1 263615089 AMSCGOWHXOWYEH-CQSZACIVSA-N 441.582 3.971 0 50 IHAA CN1CCC(n2nccc2NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)CC1 1506421055 DTARPWHPYPVRFG-UHFFFAOYSA-N 429.568 3.960 0 50 IHAA Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc4nc(CN5CCOCC5)[nH]c4c3)cc2)n1 1875257910 BBYNQLVPZOLQFD-UHFFFAOYSA-N 444.539 3.509 0 50 IHAA O=C(N=[S@@]1(=O)CCCN(C(=O)c2cccc3nccnc23)CC1)[C@H]1CCC=CCCC1 2332238915 PJSRRWOPQRZKJX-FZEVHQGJSA-N 440.569 3.607 0 50 IHAA O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(I)cc1 855944 QHSVCHXOAWXNTL-XCVCLJGOSA-N 426.254 3.957 0 50 IHAA NC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc2c1CCCC2 934409 BVXLQZZVCTZJHM-UHFFFAOYSA-N 447.310 3.847 0 50 IHAA CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(C(=O)OC)c1C 996217 QNFCWISMPWSZTO-CSKARUKUSA-N 444.509 3.706 0 50 IHAA COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2)cc1 1119107 UVKDQKBXHXURMV-UHFFFAOYSA-N 432.448 3.807 0 50 IHAA CSc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 1133639 IIKABPLUWXXTEB-UHFFFAOYSA-N 429.361 3.576 0 50 IHAA COc1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 2775698 WWEJMBMDGGGUMZ-UHFFFAOYSA-N 445.342 3.829 0 50 IHAA CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(Cl)cc2Cl)cc1 2851546 NEXZSLVXCUAPIW-UHFFFAOYSA-N 429.369 3.931 0 50 IHAA Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1Cl 4647220 XSRRUDOHQNNLBG-AWEZNQCLSA-N 446.916 3.645 0 50 IHAA CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)CCc2nc3cc(F)ccc3[nH]2)CC1 11935867 VFMAZLLHHFFZAG-UHFFFAOYSA-N 440.523 3.679 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc(CC(C)C)[nH]n3)C2)c(OC)c1 11935920 QPMSRHGCOGXABK-LJQANCHMSA-N 442.604 3.934 0 50 IHAA COc1cccc(C[C@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)c1 11967055 RRPQVJNABXTFSS-XMMPIXPASA-N 442.943 3.741 0 50 IHAA CN(C)C(=O)c1ccc(N2CCC(NC[C@@H]3CCCN(CCc4ccccc4)C3)CC2)cc1 12190650 WYRDOHUAYPREHI-DEOSSOPVSA-N 448.655 3.902 0 50 IHAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCC4CCOCC4)CC3)cc2)cc1 12218357 LTIWKCHFUTXSIE-UHFFFAOYSA-N 437.584 3.861 0 50 IHAA Cc1cccc(C)c1OCC(=O)N[C@H]1CCCC[C@H]1NC(=O)COc1c(C)cccc1C 12462963 GAXHQXXEYNUXTJ-SZPZYZBQSA-N 438.568 3.922 0 50 IHAA COc1cc(OC)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1OC 12562420 UBVSGBUGGDYDRV-LJQANCHMSA-N 431.876 3.632 0 50 IHAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccc(-n2cccn2)cc1)C3 14956019 ZUTZQWBZTQDWHS-GOSISDBHSA-N 433.581 3.947 0 50 IHAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C(=O)CCc4ccncc4)CC3)cc2)n1 20541109 AGMOYMFHZBUNOO-UHFFFAOYSA-N 431.540 3.694 0 50 IHAA CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cn(CC(C)C)nc2C)c(C)n1 20602676 RWXAEFAFPXPGMN-UHFFFAOYSA-N 447.580 3.903 0 50 IHAA Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl 43197674 AFJRDFWMXUECEW-LBPRGKRZSA-N 427.332 3.894 0 50 IHAA investigational O[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 55120130 WDWFVBDXPUIVSF-XMMPIXPASA-N 426.520 3.938 0 50 IHAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NC[C@H]1CC[C@H](C(=O)O)CC1 245329496 ZTDFTQFFTKHPSX-HDJSIYSDSA-N 447.915 3.711 0 50 IHAA O=C(Nc1ccccc1)NC1CCN([C@@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1 489390505 MLYFNVDBYIPQEV-HXUWFJFHSA-N 430.911 3.871 0 50 IHAA O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 597400 VGIGHGMPMUCLIQ-UHFFFAOYSA-N 425.529 3.700 0 50 IHAA in-man COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1 783988 HNOCRTTZBPUBHY-UHFFFAOYSA-N 441.959 3.550 0 50 IHAA Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc(-c3ccccc3)cs2)c1 2807643 VEUFINAYKWUMQY-UHFFFAOYSA-N 449.561 3.977 0 50 IHAA CC(C)COC(=O)C(C(=O)OCC(C)C)n1c(=O)sc2cc(Br)ccc21 2870844 SUAHHZGPLPDSEH-UHFFFAOYSA-N 444.347 3.765 0 50 IHAA COc1ccc(C)cc1NC(=O)N1CCN(c2ccc(Nc3cccc(C)n3)nn2)CC1 11697259 WJCXLKIKIOGNOA-UHFFFAOYSA-N 433.516 3.595 0 50 IHAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)/C=C/c2cccs2)C3)cc1 11813621 VZAKPVZXKXNXDO-PEKVBPLLSA-N 439.558 3.952 0 50 IHAA COc1ccc(CN(C)CCCN2CCCC2)cc1OC[C@H](O)CN1CCCCCCC1 11873063 PBRPZDBDMOHOLQ-XMMPIXPASA-N 447.664 3.619 0 50 IHAA CN(Cc1cscn1)C(=O)[C@@H]1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 12041363 GPPQJVQDLFBERS-NRFANRHFSA-N 439.560 3.729 0 50 IHAA CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 12411234 RJJIRFFCRURTOF-OAHLLOKOSA-N 445.512 3.845 0 50 IHAA Cc1cc(C)c(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3)c2=O)c(C)c1 12445094 JWTUFCDKESEFCE-UHFFFAOYSA-N 442.519 3.728 0 50 IHAA Cc1noc(C)c1CC(=O)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 14887503 QELAJEJJYXYYKW-OAQYLSRUSA-N 435.524 3.873 0 50 IHAA O=CN1CCN(Cc2ccc(OCC[C@@H]3CCCCN3C(=O)CC3CCCC3)cc2)CC1 14984528 HYIOPMNWZRAEOW-DEOSSOPVSA-N 441.616 3.691 0 50 IHAA CC[C@@H](C)n1cc(C(=O)NCc2ccco2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1 15002678 SPYRHXUHDMXEKH-QGZVFWFLSA-N 433.508 3.541 0 50 IHAA CCOc1ccc(NC(=O)N2CCN(c3ccc(Nc4ccc(C)cn4)nn3)CC2)cc1 72139307 QFWYGELFIMOGTQ-UHFFFAOYSA-N 433.516 3.676 0 50 IHAA Cc1cc(C)cc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccccc2)c1 239402835 RFLOBBOLLYLZCN-FOZARLDVSA-N 426.516 3.961 0 50 IHAA CC(=O)O[C@H](C(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 257350080 UQDCTELYBPUWFG-CRBXMCRWSA-N 448.556 3.772 0 50 IHAA O=C(O)c1cc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)ccn1 400064130 JWSAJANUDXOAIW-UHFFFAOYSA-N 429.476 3.851 0 50 IHAA CN1CCC(CNC(=O)C[C@H]2CCCN(c3nc4ncccc4o3)C2)(c2ccccc2)CC1 1857706654 YEVPAYXBUZCWKN-HXUWFJFHSA-N 447.583 3.609 0 50 IHAA Cc1c(C(=O)N[C@@]2(Cc3ccc(C(F)(F)F)cc3)CCOC2)cccc1N1CCNC1=O 1875256981 GTKQNFLKOHEGBL-JOCHJYFZSA-N 447.457 3.675 0 50 IHAA Cc1ccc2cc(C(=O)N(C)CC3(NC(=O)[C@@H]4Cc5cc(C)c(C)cc5O4)CC3)ccc2n1 2325828375 FSIICXNHABQNCK-DEOSSOPVSA-N 443.547 3.885 0 50 IHAA COc1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1 675546 RALULGVFMNPGHT-UHFFFAOYSA-N 426.279 3.735 0 50 IHAA COc1ccc(-c2nnc(SCC(N)=O)n2-c2cccc(C(F)(F)F)c2)cc1OC 1063921 CZKQTYXRNVEOJB-UHFFFAOYSA-N 438.431 3.548 0 50 IHAA COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 1105915 RYUKSFGTRCALTQ-JYRVWZFOSA-N 425.293 3.826 0 50 IHAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCCC[C@@H]3CO)cc(NC(C)=O)c21 11841447 IAEHYVCXWFQXOF-QGZVFWFLSA-N 438.503 3.808 0 50 IHAA COc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3csc(C(C)=O)c3)C2)cc1OC 12057174 ULVXRMJLXKLAQP-IBGZPJMESA-N 430.570 3.747 0 50 IHAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cn(Cc2ccc(F)cc2Cl)nn1 12094039 TYEDLVGZBNDVJS-UHFFFAOYSA-N 427.911 3.513 0 50 IHAA O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12459565 VXLDTLNGOBAHSU-GOSISDBHSA-N 436.449 3.985 0 50 IHAA COc1ccc(CN2C[C@@H]3C[C@@H](/C=C/c4ccc(O)c(OC)c4)N4CCC[C@@]34C2=O)cc1 12744869 BNERUFWKODKFPF-WIGUDTQDSA-N 434.536 3.688 0 50 IHAA COc1ccc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)cc1 14991808 REYZXQMDRDTAER-FQEVSTJZSA-N 438.553 3.536 0 50 IHAA O=C(NCCc1ccncc1)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 15003541 REDFQVQSFYOHRB-UHFFFAOYSA-N 428.471 3.713 0 50 IHAA COc1cccc(C(=O)COc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c1 239203429 SJLOWJZQCCYZGS-IFQWMDHTSA-N 429.472 3.514 0 50 IHAA Cc1cc(C(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)c2c(C)nn(C)c2n1 888105594 WKYJAECWFSTPFU-UHFFFAOYSA-N 431.544 3.551 0 50 IHAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)o1 952968960 GOIWWKQLKNBFBA-NRFANRHFSA-N 444.491 3.725 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)cc1 1209032 XYPBAJFWYYKCKO-UHFFFAOYSA-N 440.411 3.832 0 50 IHAA O=C(Nc1ccccc1C(F)(F)F)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 2998237 YIPRJPXUTGUOCL-UHFFFAOYSA-N 430.423 3.884 0 50 IHAA Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccccc3F)CC2)n1 9971913 ITPDYVPGWHMJGY-UHFFFAOYSA-N 430.487 3.534 0 50 IHAA CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 11789237 UNVDAAOVFRPSOJ-QHCPKHFHSA-N 442.922 3.986 0 50 IHAA COCCN1CCC(CN(Cc2ccncc2)Cc2ccc(OC)c(C)c2OC)CC1 11936943 CCPKKZQIKYWQCR-UHFFFAOYSA-N 427.589 3.768 0 50 IHAA CCCCn1c(CN2CCC([C@@H](O)CC)CC2)cnc1S(=O)(=O)CCCC(C)C 12201152 AATNAKRFVPGDMM-NRFANRHFSA-N 427.655 3.876 0 50 IHAA O=C(NCCc1cscn1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12302833 LBQRVVHERUKYJJ-UHFFFAOYSA-N 433.581 3.664 0 50 IHAA CCCNc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(C(=O)OC)n2CCOC 14751620 YTNKKQIYEWVWLQ-UHFFFAOYSA-N 438.528 3.863 0 50 IHAA CCC[C@@]1(C2CCN(Cc3ccc(OCC)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14888779 FMNVEMSVDQZILH-RDGATRHJSA-N 443.588 3.567 0 50 IHAA CCN1CCN(C2CCN(C(=O)c3ccc4oc(CCc5ccccc5)nc4c3)CC2)CC1 19792583 SBHJLMDINHEDFM-UHFFFAOYSA-N 446.595 3.855 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)nc(C)n2)n1 67602002 AUCNDHSFAQTIFQ-UHFFFAOYSA-N 439.951 3.903 0 50 IHAA CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 136052621 HOWMAEFMTWUHGU-XYJFISCASA-N 438.530 3.631 0 50 IHAA Cc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757845 CDMPQDLFFSLXQU-LJQANCHMSA-N 446.290 3.818 0 50 IHAA COc1ccc2c(C)c(CCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c(=O)oc2c1C 170613381 BNENPFSHOGSPLL-RXVVDRJESA-N 426.557 3.732 0 50 IHAA CN(C(=O)COc1ccc2occ(-c3cc4ccccc4o3)c2c1)[C@@H]1CCS(=O)(=O)C1 217705326 FHRMTNPHTGCTCP-MRXNPFEDSA-N 439.489 3.870 0 50 IHAA biogenic Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1coc3ccccc3c1=O)CC(=O)O2 253394755 AFZHRHRWBRBYAY-IBGZPJMESA-N 443.455 3.652 0 50 IHAA biogenic Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1coc3ccccc3c1=O)CC(=O)O2 253394764 AFZHRHRWBRBYAY-LJQANCHMSA-N 443.455 3.652 0 50 IHAA biogenic COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)CC2=CCCCC2)C3)o1 299762896 WKSSMDQMDXEQGR-UHFFFAOYSA-N 437.540 3.835 0 50 IHAA CCc1nccn1CCCNS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)cs1 670454131 LDQYBQDFJNJZKT-UHFFFAOYSA-N 434.465 3.549 0 50 IHAA NS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)ccc1F 762187588 DGQQHEKJTNOSEE-UHFFFAOYSA-N 430.423 3.512 0 50 IHAA O=C1CCCCCN1CCC(=O)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704315724 ULBYFCSWHLRLQK-SANMLTNESA-N 432.568 3.743 0 50 IHAA CC[C@@H](C(=O)N1CCC([S@](C)(=O)=NC(=O)c2sc(C)cc2C)CC1)N(CC)CC 2332238685 HQKBLUNAAIKSIO-YRVHBCJASA-N 441.663 3.714 0 50 IHAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(OC)cc1OC 969430 MWTBXRJZNSHBKB-UHFFFAOYSA-N 441.455 3.556 0 50 IHAA COc1ccccc1C(=O)Oc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1 1122996 BSIYBMSUYCYQDY-QGZVFWFLSA-N 430.460 3.906 0 50 IHAA COc1ccccc1N(C[C@H](O)CN1[C@@H](C)CCC[C@H]1C)S(=O)(=O)c1ccccc1 6057775 KEEHFUFQYWCYRH-HSALFYBXSA-N 432.586 3.514 0 50 IHAA C[C@H](Cc1cnccn1)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 11841439 QOVVXTRSQHBYTG-OAQYLSRUSA-N 444.579 3.924 0 50 IHAA COc1cccc(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c1OC 11909389 VOYOBFISUFNJSP-PMACEKPBSA-N 430.545 3.857 0 50 IHAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1cccnc1)C2 12078817 WHXMJEFAWXWROO-NYHFZMIOSA-N 435.549 3.695 0 50 IHAA O=C(c1cn(CCCc2ccccc2)nn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12318666 OHCCSDKBYAKPOS-UHFFFAOYSA-N 443.473 3.892 0 50 IHAA CC[C@H](Nc1ncnc2sc(C(=O)N3CCN(C(C)=O)CC3)c(C)c12)c1cccs1 12450292 SNEFFCHMFPBMKG-HNNXBMFYSA-N 443.598 3.929 0 50 IHAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cccc(Cl)c1)CC2 14881759 NHJHKLDBEFKSIR-GOSISDBHSA-N 437.975 3.800 0 50 IHAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(C)=O)c(N3CCOCC3)nc2c1 14998215 YRPWTYPSHUTUND-UHFFFAOYSA-N 437.515 3.810 0 50 IHAA COC(=O)c1cc(C)sc1NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 19634766 ACEAKGNXWFYCOF-UHFFFAOYSA-N 441.600 3.729 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@@H](C)c2ccccn2)n1CCCc1ccccc1 55099386 JQYLYBVZOMGYLS-IBGZPJMESA-N 426.586 3.898 0 50 IHAA O=C(COc1ccccc1Cl)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 55119627 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CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245309787 GJZVOTCXZHCVEC-UAFMIMERSA-N 426.394 3.810 0 50 IHAA O=C1C[C@H](C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCc3ccccc3C2)c2ccccc21 299761988 CQLRFYQFDJMFJT-GOTSBHOMSA-N 428.532 3.570 0 50 IHAA O=C(Nc1ccnn1Cc1ccc(F)cc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 483867276 IFYGSZZZHVGQMP-SFHVURJKSA-N 437.523 3.800 0 50 IHAA CC(C)NS(=O)(=O)c1cc(C(=O)N(Cc2ccc(O)cc2)Cc2ccco2)ccc1F 767793332 JBMZVVMZHWBLIS-UHFFFAOYSA-N 446.500 3.654 0 50 IHAA Cc1cc2occ(CC(=O)N3CC[C@H](O)[C@](CO)(Cc4ccccc4)C3)c2cc1Cl 1529119962 PKLRSUVQTRACFK-LADGPHEKSA-N 427.928 3.752 0 50 IHAA Cn1[nH]c(=NC(=O)N2CCc3ccccc3[C@@H]2Cc2ccccc2)cc1Br 1875261082 IKNLPSWTKKVNDA-SFHVURJKSA-N 425.330 3.979 0 50 IHAA C[C@@](O)(C(=O)Nc1cccc(NC(=O)[C@](C)(O)c2cccc(F)c2)c1)c1cccc(F)c1 2325745355 FFZUPXDXSVCVRP-PSWAGMNNSA-N 440.446 3.657 0 50 IHAA O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)N1C1CCCCC1 949119 RKTIIKOTOVCBRU-UHFFFAOYSA-N 430.673 3.855 0 50 IHAA COc1ccc(CNC(=O)c2cc3c(n(-c4ccc(C)cc4)c2=O)CCCC3=O)cc1OC 1118626 JLRMSZXPIBRQMW-UHFFFAOYSA-N 446.503 3.612 0 50 IHAA CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCC(C)C 8440948 KBVXSXCPHXDCBZ-JTSKRJEESA-N 439.556 3.864 0 50 IHAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)CCc2cccs2)C3)cc1 12245934 CDTTZEHZZYZCQY-SFHVURJKSA-N 441.574 3.871 0 50 IHAA CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C)C1=O 14881505 WTZMXHFTCCXCPV-OAQYLSRUSA-N 436.405 3.520 0 50 IHAA COc1ccc(-c2noc(CN3CCC[C@@H](OCc4ccccc4)C3)n2)c(OC)c1OC 15069953 SUEXXGHDMVIIJJ-GOSISDBHSA-N 439.512 3.944 0 50 IHAA O=C(NCC1C2CC3CC(C2)CC1C3)c1ccc(CN2CCc3ccccc3C2)[nH]c1=O 20920887 RMZHFTGOLLDUHK-UHFFFAOYSA-N 431.580 3.735 0 50 IHAA COC(=O)Cn1c(CCS(=O)(=O)c2cc(Cl)ccc2Cl)nc2ccccc21 22242080 UCRDGKXJUBOYHV-UHFFFAOYSA-N 427.309 3.533 0 50 IHAA COc1cccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C(C)(C)C)cc4)ccn3n2)c1 169777083 MJPHJRUPRJFNRB-UHFFFAOYSA-N 444.535 3.899 0 50 IHAA Cc1cc(CN2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)nc(-c2ccc(Cl)cc2)n1 170599786 PAFIUKGWIKDRRU-FQEVSTJZSA-N 447.926 3.790 0 50 IHAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@]4(O)[C@H]5C[C@H](O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5C[C@@H]4[C@@H]3CN2C1 242575052 NQGYOUYEGZOZBN-DKELPQMZSA-N 431.661 3.678 0 50 IHAA biogenic COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(O)c(OC)c2)c(OC)c1 245253590 IPZLNMQUSXRPEM-DNVKUUNQSA-N 441.524 3.927 0 50 IHAA COCCn1c([C@@H](C)NC(=O)Cc2c(C)n[nH]c2-c2ccc(OC)cc2)nc2ccccc21 252498375 RAOMFCIBPHMMGH-QGZVFWFLSA-N 447.539 3.810 0 50 IHAA COC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@]13O[C@@]12[C@H]1CC[C@H]3C1 257357907 QRYGICJJZANYBC-GCCZKICBSA-N 434.681 3.997 0 50 IHAA O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)C(=O)Nc1cc(-c2ccccc2)ns1 784720617 SARRKLKRXKICJQ-OAHLLOKOSA-N 436.320 3.905 0 50 IHAA Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1 1875316166 YMVAEMHVQXDODL-LLVKDONJSA-N 441.841 3.909 0 50 IHAA COC(=O)[C@H](NC(=O)c1cc2ccc(C)cc2[nH]1)c1ccccc1I 2325874147 CEXCKKPHEPZPHZ-QGZVFWFLSA-N 448.260 3.725 0 50 IHAA Cc1cc(C)n(-c2nc(Nc3ccc(Br)cc3)nc(-n3nc(C)cc3C)n2)n1 851471 VQYNORFZAYDTPG-UHFFFAOYSA-N 439.321 3.983 0 50 IHAA O=C(CN1C(=O)c2ccccc2C1=O)Oc1c(-c2ccccc2)oc2ccccc2c1=O 936005 HJEXXXPBHDNECQ-UHFFFAOYSA-N 425.396 3.662 0 50 IHAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)c1 1093082 ASYWUEIVXOLUOF-UHFFFAOYSA-N 447.520 3.873 0 50 IHAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)c(Br)c1 1120014 PQLOICLAEVQYPG-GOSISDBHSA-N 447.354 3.994 0 50 IHAA O=C(NN1CCOCC1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 2779265 SJVWBDQSTXSJNK-UHFFFAOYSA-N 441.413 3.545 0 50 IHAA COc1ccc(CC(=O)N(C)C[C@@H]2CCCN(CCc3ccccc3F)C2)cc1OC 11709453 ZRCYCNXKTZKRIP-FQEVSTJZSA-N 428.548 3.799 0 50 IHAA COC(=O)c1cc(CNC(=O)Cc2cccc(Cl)c2)cc(NC(=O)c2ccco2)c1 12279205 RMSLJXIXZNASQT-UHFFFAOYSA-N 426.856 3.831 0 50 IHAA Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1 21795097 CXVGFIJRMMWBQN-UHFFFAOYSA-N 434.466 3.758 0 50 IHAA COCCN(Cc1c(C)nn(C)c1Cl)CC1CCN(Cc2ccccc2OC)CC1 23367346 GJGCNOPKBXYYOF-UHFFFAOYSA-N 435.012 3.751 0 50 IHAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCc2ccc(F)cc2)c1 25694990 QSPDPPXVCQCDHT-UHFFFAOYSA-N 425.456 3.986 0 50 IHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1Cc1cccc(Cl)c1 32529784 BGKYKKZYBKSKRD-UNMCSNQZSA-N 448.032 3.557 0 50 IHAA Cc1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1nccc(-c2cc3ccccc3o2)n1 55120032 HKTNIXRWGBFQNJ-UHFFFAOYSA-N 430.512 3.550 0 50 IHAA COc1ccc(CC(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1OC 169753510 RPSVNUGBMMGDMD-IBGZPJMESA-N 438.503 3.561 0 50 IHAA CC[C@@H](C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(OC)cc2)CC1)c1ccccc1 169770615 INRIUMNYZOCVGY-JOCHJYFZSA-N 434.540 3.528 0 50 IHAA Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N[C@H]1C[C@H]1c1c(F)cccc1Cl 170636939 BGIMDOJRPHIVDF-DOMZBBRYSA-N 446.935 3.907 0 50 IHAA COc1cc(Br)cc(S(=O)(=O)Nc2nnc(-c3ccc(C)c(F)c3)o2)c1 225694772 LIABQGRIZNDHHJ-UHFFFAOYSA-N 442.266 3.756 0 50 IHAA CN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)c1ccccc1-n1cnc2ccccc2c1=O 299754352 CITZPTFMUNOEFX-AUSIDOKSSA-N 430.552 3.722 0 50 IHAA biogenic C[C@@H]1CN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCC3)CC2(CCOCC2)O1 468516281 ODZPYVKTVVBIDO-MRXNPFEDSA-N 440.565 3.899 0 50 IHAA O=C([C@@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 474425132 DUTPHCNFOLRNSO-JXNONHNPSA-N 442.485 3.848 0 50 IHAA COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)c1 478539292 DRDNSAUKEILSIP-AJSBUHFISA-N 434.517 3.564 0 50 IHAA NC(=O)c1csc(C(=O)COC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)c1 1875256242 JCTGNUPAQIHEIF-UHFFFAOYSA-N 431.473 3.739 0 50 IHAA O=C(O)CCCCCCN1C(=O)C[C@H](N2CCC(c3cc4ccccc4[nH]3)CC2)C1=O 1875261392 YSQZKACDESCQDL-NRFANRHFSA-N 425.529 3.510 0 50 IHAA O=C(N[C@@H]1CCCC12CN(c1nc(-c3cccnc3)nc3ccccc13)C2)c1cncs1 1875361036 PAFXLTBIHQLQRJ-HXUWFJFHSA-N 442.548 3.937 0 50 IHAA COc1cc(Br)c2[nH]c(=N[C@@H]3C[C@H](OC(C)(C)C)C34CCC4)[nH]c(=N)c2c1 2325839851 HEHGFMMFVSGECJ-CABCVRRESA-N 435.366 3.774 0 50 IHAA CCc1ccc(CN2C[C@@H](C(=O)N3CCC4(CC3)OCCc3ccsc34)CC2=O)cc1 2356162403 JIVMWRODYMDBSS-NRFANRHFSA-N 438.593 3.750 0 50 IHAA COC(=O)c1ccc(COC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3)cc2)cc1 1108303 IILHUSRLMLNEJJ-UHFFFAOYSA-N 438.501 3.945 0 50 IHAA C[C@@H](NC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O 2917885 AWWAHIKVFWDIAA-RMENWYJGSA-N 428.916 3.998 0 50 IHAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O 8396387 SPEZJZNDUGDVFQ-RSYJBZMQSA-N 429.479 3.905 0 50 IHAA C[C@@H](Cc1cnccn1)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 11841437 QOVVXTRSQHBYTG-NRFANRHFSA-N 444.579 3.924 0 50 IHAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2cc(F)cc(F)c2)C1 12217155 IBYGERICHNNKJD-XXBNENTESA-N 442.506 3.816 0 50 IHAA COc1cccc(CN2C[C@@H](OCC3CC3)CN(C(=O)c3ccccc3Cl)CC2=O)c1 14534028 FJNSLFOZOBEEKO-HXUWFJFHSA-N 442.943 3.628 0 50 IHAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)c2ccc(CN(C)C)o2)C1 15065718 IEDKTYWFEHAQCS-XMMPIXPASA-N 428.529 3.596 0 50 IHAA CCN(CC)CCCN[C@@]1(c2ccccc2)C(=O)N(C)c2c(Br)cccc21 44124864 JCSKGYNXANOAAB-JOCHJYFZSA-N 430.390 3.991 0 50 IHAA O=C(N[C@@H]1CC[S@@](=O)C1)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C3)C2 474971721 ODJWOEWUSQGGPT-NZZOVXKMSA-N 431.442 3.746 0 50 IHAA O=C(N[C@@H](Cn1ccc(C(F)(F)F)n1)C(=O)O)OCC1c2ccccc2-c2ccccc21 722972839 ACNLZHGQCZXOSU-SFHVURJKSA-N 445.397 3.894 0 50 IHAA Cc1ccc(C[C@H](CNC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)cc1 1875263050 DYEGKWMKIFEJJV-DHIUTWEWSA-N 430.504 3.526 0 50 IHAA Cc1nc2cc(Cl)ccc2cc1C(=O)N[C@H](C)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 1875316757 FMAWFXQKQXVVMJ-KUHUBIRLSA-N 433.936 3.951 0 50 IHAA COCCn1c(C2CCN(C(=O)OC(C)(C)C)CC2)nnc1N(C)Cc1ccc(C)cc1 2325703877 LYSWJJPUXCHITL-UHFFFAOYSA-N 443.592 3.984 0 50 IHAA CC(=O)c1ccc(Oc2ccc(C(=O)N=c3ccn(CCCn4ccnc4)[nH]3)cc2)cc1 2325708348 VHNQADCHPMNKRP-UHFFFAOYSA-N 429.480 3.839 0 50 IHAA O=C(Cc1ccc(Br)cc1)Nc1ccsc1C(=O)NCCN1CCCC1 2325736878 ZRCVMAOOWBZTRW-UHFFFAOYSA-N 436.375 3.517 0 50 IHAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3n2)cc1 845030 FRJOPDNHMIBQBN-UHFFFAOYSA-N 427.386 3.749 0 50 IHAA CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccco3)cc2)cc1 1123908 ZEPSFWPZUCMAAI-UHFFFAOYSA-N 426.538 3.986 0 50 IHAA COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2852740 FGKMMSHCLQNPBQ-QGZVFWFLSA-N 442.512 3.907 0 50 IHAA CCOc1ccccc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1 2936281 CJQUHJFXAXOHGQ-UHFFFAOYSA-N 438.549 3.640 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)Cc2nc(C)cs2)n1CCCc1ccccc1 11663539 AZQMAZOBWZYHGI-UHFFFAOYSA-N 432.615 3.706 0 50 IHAA CCN(Cc1ccncc1)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(C2CCCC2)C1=O 12056894 AIGDPOWUBMKAHP-AREMUKBSSA-N 433.552 3.768 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1 12076506 QXINEBYSEBPHCZ-AREMUKBSSA-N 436.552 3.590 0 50 IHAA Cc1nccn1CCC(=O)N1CCC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 12210763 GOLIHPYXTNRYCW-NRFANRHFSA-N 430.552 3.917 0 50 IHAA COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OC 12417926 XNLNCDIQUVREBK-KBPBESRZSA-N 432.904 3.859 0 50 IHAA CCc1n[nH]c(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)c1C 12447077 ROCVGNDDDIGUHM-OAQYLSRUSA-N 442.579 3.953 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2ccc(OC)c(Cn3cncn3)c2)C1 14952766 OMVPDXYGXRGOAM-AREMUKBSSA-N 448.567 3.723 0 50 IHAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)Cn1c(=O)oc2ccccc21 15080705 IUXPJUWHINJPPK-UHFFFAOYSA-N 441.959 3.661 0 50 IHAA COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(OC)cc1Cl 16188064 QFRDKCZTAAOZFB-UHFFFAOYSA-N 448.928 3.770 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1cccc(N(C)C)c1 19634595 UFWBJPNHHVGZPO-UHFFFAOYSA-N 441.557 3.779 0 50 IHAA CCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1 20057875 RTDDPMYYEPOSFM-JOCHJYFZSA-N 441.959 3.973 0 50 IHAA Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N[C@@H](C)c1ccccc1 44803323 HRTYQLUHQRTDLT-KRWDZBQOSA-N 437.565 3.674 0 50 IHAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 137646515 UELMKLYKBHWQJF-YTFSRNRJSA-N 430.460 3.760 0 50 IHAA C[C@H](C(=O)O)N(C)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 170675998 GEHZASCFPIHHKF-CQSZACIVSA-N 442.313 3.776 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Br 225540551 MZFZMONAEAXYMG-UHFFFAOYSA-N 427.339 3.716 0 50 IHAA CN1Cc2cc(NC(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)ccc2NC1=O 479005113 FAFIPWVQZDYRNS-UHFFFAOYSA-N 436.493 3.717 0 50 IHAA O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 888105544 NUQZOAUVAAOIHE-YKWDRNOUSA-N 425.960 3.980 0 50 IHAA Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N(C)Cc3cc(-c4cccnc4)no3)cs2)n1 952991658 QMBONSNEDIFHIG-UHFFFAOYSA-N 448.430 3.978 0 50 IHAA Cc1cc(C(=O)N2Cc3ccccc3[C@@H](CNC(=O)Cc3ccc(C)c(C)c3)C2)cc(O)n1 1875359223 YMKRZSPMKMDHIB-QHCPKHFHSA-N 443.547 3.811 0 50 IHAA Cc1cncc(CC(=O)N2C[C@H]3C[C@H]2CC[C@@H]3NC(=O)[C@@]2(C)CCc3ccccc3C2)c1 1875359542 IAXJMGFDSDFKPQ-INADMSBESA-N 431.580 3.623 0 50 IHAA O=C(CCc1ccc(F)cc1F)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1 1940196168 PMTOPFYWDJZPIY-XUZZJYLKSA-N 431.479 3.585 0 50 IHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)no1 672588 UTVJDUXDTFCBFT-UHFFFAOYSA-N 437.477 3.955 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccc(Cl)cc2Cl)c(C)c1 1145138 IMLHYYKBCJYFIC-UHFFFAOYSA-N 429.369 3.856 0 50 IHAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCC1 1160754 RWYIGNNGKIPKSV-UHFFFAOYSA-N 443.407 3.831 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)O)sc2c1CC(C)(C)OC2 2476670 HIQUIXTUNZZPLW-VXGBXAGGSA-N 441.933 3.948 0 50 IHAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2cccc(Br)c2)NC(=O)N1 4113598 LJEIVVWWCMRFPD-GOSISDBHSA-N 445.269 3.549 0 50 IHAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(C(=O)c2ccccc2Cl)CC3)c1 11972194 IJBFRTWXKXFMRM-HXUWFJFHSA-N 426.944 3.950 0 50 IHAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)n1 12163090 KKNGPXVODQZKTP-LJQANCHMSA-N 431.458 3.968 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(OC)cc2OC)C1 12315667 BWGBFGHKIJSKDI-DEOSSOPVSA-N 429.488 3.871 0 50 IHAA CN(C)Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccc3Cl)n2)cc1 170617236 SZQDXIRHFUEFDM-UHFFFAOYSA-N 435.958 3.644 0 50 IHAA CCOc1cc(/C=C2/NC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)OC 220958825 YIEQWOJMHBLZBZ-WOJGMQOQSA-N 440.521 3.516 0 50 IHAA COc1cc(S(=O)(=O)N2CCN(c3ccc(C)c(C)c3)CC2)ccc1Br 230515573 WXSWRUMSWFPYBZ-UHFFFAOYSA-N 439.375 3.585 0 50 IHAA CCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238901128 LCYUXNWXIFFGKV-ULQDDVLXSA-N 429.513 3.828 0 50 IHAA COCCn1c([C@H](C)NC(=O)[C@@H](CC(C)C)N2Cc3ccccc3C2=O)nc2ccccc21 252496740 PQSIOUSTVMLDKC-FDDCHVKYSA-N 448.567 3.931 0 50 IHAA COc1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)CO3)c(OC)c1 263617763 PNDLUBSVRUVXSX-UHFFFAOYSA-N 446.503 3.555 0 50 IHAA C[C@H]1CCCCN1C(=O)c1ccc(NCc2csc(CS(C)(=O)=O)n2)cc1Cl 462245123 HWUPIKZPWSEQIH-ZDUSSCGKSA-N 442.006 3.968 0 50 IHAA Cc1ccc(C(=O)N2CCC(C(=O)NCCN3CCC[C@@H](c4ccccc4)C3)CC2)cc1 670474235 YKGQAWNPXFLOKM-RUZDIDTESA-N 433.596 3.843 0 50 IHAA CS(=O)(=O)Cc1ccc(N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)nc1 1704310843 UPRSHJGEJVMALA-XMMPIXPASA-N 434.565 3.568 0 50 IHAA O=C(c1ccc2ncnn2c1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857705002 ODZXXDAIUBKXRN-QHCPKHFHSA-N 447.583 3.831 0 50 IHAA Cc1ccc(Br)cc1NC(=O)CCNC(=O)c1n[nH]cc1-c1ccccc1 2325840341 YNQPOXXLMODQRR-UHFFFAOYSA-N 427.302 3.906 0 50 IHAA Cc1ccc(C(=O)c2ccccc2C(=O)N2CCc3c(Cc4nn[nH]n4)cccc3C2)cc1 2325853083 CRZUBVMHKXHVSS-UHFFFAOYSA-N 437.503 3.528 0 50 IHAA Cc1ccc(C)c(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Br)cc2F)c1 630602 NGSAEKYVPGVHFR-GFCCVEGCSA-N 429.311 3.511 0 50 IHAA Cc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 937012 UPHAAEMAGYEKRO-UHFFFAOYSA-N 439.423 3.970 0 50 IHAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)ccc1O 1105501 MGXGUQHBETXMEA-QGZVFWFLSA-N 448.342 3.595 0 50 IHAA CCOC(=O)[C@@H](C)Oc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1 1126902 PBDIOUHECIALBJ-IERDGZPVSA-N 437.496 3.592 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 1150096 ORJRNZUCPYOXCU-UHFFFAOYSA-N 432.523 3.605 0 50 IHAA Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3Cl)c(C)o2)cc1 8597708 JPTPOJBBCOEQPF-UHFFFAOYSA-N 432.929 3.843 0 50 IHAA Cc1ccc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)o1 12030328 BGBMLHVSPZVTMI-XMMPIXPASA-N 431.536 3.604 0 50 IHAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12076476 UAMCTAAUPPAJPC-JOCHJYFZSA-N 437.565 3.988 0 50 IHAA CN1CCN(c2ccc(C(=O)N3CCC[C@@H]4CN(Cc5cccs5)CC[C@H]43)cc2)CC1 12149976 MGIOKWBGAAOQID-ZJSXRUAMSA-N 438.641 3.627 0 50 IHAA Cc1occc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(CC(C)C)cc1)CC2 12196882 IDCOPNYQLPHMHT-SFHVURJKSA-N 435.572 3.927 0 50 IHAA Cn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 13545123 YDTJCGCYUHHFBK-UHFFFAOYSA-N 428.539 3.678 0 50 IHAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@H](N1CCN(C2CCCCC2)CC1)C3 23340026 HTYZBNLKHQDLFX-IBGZPJMESA-N 428.646 3.922 0 50 IHAA Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)c(C)c1 252695002 SVKLPRDZURGQKV-YDRLPJHNSA-N 438.612 3.710 0 50 IHAA biogenic Cc1csc(NC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)n1 253387992 BTYPBXFJPWPCCE-HDJSIYSDSA-N 427.979 3.828 0 50 IHAA O=C1CSc2ccc(C(=O)N3CCC(O)(c4ccccc4C(F)(F)F)CC3)cc2N1 253432947 QCGWSKFFSNKNSM-UHFFFAOYSA-N 436.455 3.873 0 50 IHAA CCS(=O)(=O)N1CCN(Cc2ccccc2OCc2c(F)cccc2Cl)CC1 823412990 FWAJVYACCKBJPJ-UHFFFAOYSA-N 426.941 3.525 0 50 IHAA Cc1ccccc1OC[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)C1 952963628 LDICGWBPZQKFMF-QGZVFWFLSA-N 446.594 3.909 0 50 IHAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 1772492411 HDZKDZSVQGOTFN-USUFHLAHSA-N 435.483 3.644 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(Cl)cc1 622917 IRCOATLRBMKZPF-QMJOVRGKSA-N 444.965 3.513 0 50 IHAA Cc1cc(I)ccc1NC(=O)CSCC(=O)Nc1ccccc1 1145423 GLOZYRCSDPCLME-UHFFFAOYSA-N 440.306 3.910 0 50 IHAA Cc1cc2nc3s/c(=C\c4ccc(-c5ccc(O)c(C(=O)O)c5)o4)c(=O)n3c2cc1C 2915532 AAJKSYAGLRUZJI-JMIUGGIZSA-N 432.457 3.738 0 50 IHAA CN1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1 5064782 RSRWYGNIUBHBMQ-UHFFFAOYSA-N 426.630 3.858 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8818890 CFGHFDUJLFODEN-NZJBFYSZSA-N 444.556 3.772 0 50 IHAA COC(=O)c1cccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c1 12058747 DUGLSXNYAZCZNE-UHFFFAOYSA-N 426.488 3.561 0 50 IHAA O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2cc(F)ccc2F)C1 12217974 HEKJMDOKQNQOSW-JPYJTQIMSA-N 442.506 3.816 0 50 IHAA CCCC(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)cc1 12631113 LBWUEOLHWTWDDI-UHFFFAOYSA-N 447.557 3.717 0 50 IHAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)C1CC1)c(C(=O)OC)n2Cc1ccccc1 14535464 TZECHRRDEHYSKX-HNNXBMFYSA-N 436.512 3.667 0 50 IHAA Cc1c(C(=O)N2CCCN(C=O)CC2)sc2ncnc(N[C@@H](C)c3cccs3)c12 14998742 VVLFQZMXVFXSOE-AWEZNQCLSA-N 429.571 3.539 0 50 IHAA COC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 19633824 XOGIXLAIGDWITO-HOTGVXAUSA-N 441.505 3.914 0 50 IHAA CN1CCN(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cc(F)ccc2F)CC1 20451059 NCSZTFDVIHZGRG-RUZDIDTESA-N 438.522 3.558 0 50 IHAA Cc1ccc(-c2cccc(CN3CCN(C4CCN(C(C)C)CC4)[C@H](CCO)C3)c2)o1 38149446 HBFFOUINZDPCHX-RUZDIDTESA-N 425.617 3.996 0 50 IHAA O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 98208332 AQTPWCUIYUOEMG-INIZCTEOSA-N 428.492 3.775 0 50 IHAA in-vitro COc1ccc(Br)c(C(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)c1 170601279 CGKSMNLAOPQYHD-BLLLJJGKSA-N 427.339 3.976 0 50 IHAA CC(C)(C)OC(=O)NC[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2)C1CCCC1 170614914 FRCKNUJHOKRELR-QRVBRYPASA-N 430.545 3.761 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239038717 DSQGBAWXLOHXGX-MAMHMVEESA-N 441.483 3.592 0 50 IHAA CC(=O)Nc1cccc(NC(=O)[C@H]2CC[C@H](Cn3c(O)nc4ccccc4c3=O)CC2)c1 245246831 PFYDWLWDOUQOTL-QAQDUYKDSA-N 434.496 3.506 0 50 IHAA CCO[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccccc1 252516601 UZWVKMVWWQKSCP-GCJKJVERSA-N 430.570 3.757 0 50 IHAA C=CC(=O)N1CCC(C(=O)NC2(c3noc(CC4CCCC4)n3)CCCCCC2)CC1 1875363368 AIOFSIQGNWFZTF-UHFFFAOYSA-N 428.577 3.893 0 50 IHAA O=C(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 815488 DKVLHFHPCCUXTF-UHFFFAOYSA-N 425.894 3.918 0 50 IHAA Cn1c(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)nc2ccccc2c1=O 2802188 XVOQXXMGHMABCZ-UHFFFAOYSA-N 425.844 3.919 0 50 IHAA COc1ccc(Cc2n[nH]c(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2)cc1 9261686 IKRFKIQRKALCPM-UHFFFAOYSA-N 440.525 3.700 0 50 IHAA Clc1ccc(Cn2ncc3c(N4CCN(CCc5ccccc5)CC4)ncnc32)cc1 9762942 LXOGWQSLJQCMLU-UHFFFAOYSA-N 432.959 3.893 0 50 IHAA CC[C@]1(C2CCN(Cc3cccc(C)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11868840 TYZAKSQSWSLHGT-XMMPIXPASA-N 440.613 3.915 0 50 IHAA Cn1c(CCNC(=O)CSc2ccccn2)nnc1SCc1cccc(Cl)c1 12247395 DWCGNVVRTJGZOD-UHFFFAOYSA-N 433.990 3.607 0 50 IHAA COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@H](C)C2 14692402 YEFOAORQXAOVJQ-YEBMWUKDSA-N 432.513 3.891 0 50 IHAA biogenic,in-vitro CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccccc1C(F)(F)F)CC2 14744403 UARATEBPQGKUCI-INIZCTEOSA-N 446.473 3.951 0 50 IHAA O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCN(Cc2ccccc2)CC1 20412026 CREOEBMBSLKTPF-UHFFFAOYSA-N 444.579 3.547 0 50 IHAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 20920459 OSKAJKHYWOEPOE-IBGZPJMESA-N 437.565 3.572 0 50 IHAA CCC(=O)OC1(c2cccc(C(F)(F)F)c2)CCN(CC[C@H]2CN(C)C(=O)O2)CC1 71769289 UPJBLEYLFQEEMD-KRWDZBQOSA-N 428.451 3.790 0 50 IHAA O=C(Nc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239433473 XSYDMVWXURZHAF-QGYALNPHSA-N 446.934 3.943 0 50 IHAA Cc1cccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C 239433694 YHXASPCDONLQAN-YRMVJGCMSA-N 440.543 3.906 0 50 IHAA CC(=O)c1cccc(NS(=O)(=O)c2cc(Br)c(Cl)c(C(=O)O)c2)c1O 328595983 MICTXMOODAOHMY-UHFFFAOYSA-N 448.678 3.510 0 50 IHAA Cn1cnc(-c2ccc(NC(=O)N[C@@H]3CCN(c4ccc(Cl)c(Cl)c4)C3=O)cc2)n1 475200823 CFUHDDIZHKTVKO-QGZVFWFLSA-N 445.310 3.716 0 50 IHAA O=C(c1ccc2ncnn2c1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857705001 ODZXXDAIUBKXRN-HSZRJFAPSA-N 447.583 3.831 0 50 IHAA Cc1nc2n(c1CN1CCN(c3nc(-c4ccncc4)nc4ccccc34)CC1)CCCC2 1875258089 QKCWKBYNDGLKKZ-UHFFFAOYSA-N 439.567 3.855 0 50 IHAA C=CC(=O)Nc1ccc(O)c(C(=O)N[C@@]23CCC[C@H]2N(C(=O)OC(C)(C)C)CCC3)c1 1875371616 GZZHJTVKKGZBPM-WZONZLPQSA-N 429.517 3.569 0 50 IHAA CN1CCC(CNC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)CC1 2325861038 CWSBWVMJWFQYGB-UHFFFAOYSA-N 440.551 3.613 0 50 IHAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1 970025 HZTUXAWNRIIQFS-CYBMUJFWSA-N 438.347 3.660 0 50 IHAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3sccc3C)c2=O)=N1 1158936 FCBUCTYPTWVZRX-CFINBHSISA-N 444.603 3.618 0 50 IHAA Cc1cc(N(CC(=O)Nc2cccc(C)c2C)S(C)(=O)=O)ccc1Br 2868836 IPYKRYYHNFVPIK-UHFFFAOYSA-N 425.348 3.779 0 50 IHAA CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)c1ccc(OC)cc1 9262798 VXFIIZULNFWYAR-UHFFFAOYSA-N 442.516 3.992 0 50 IHAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C(=O)CCC(F)(F)F)CC1 11713642 KDKDVZHOLJLJAO-UHFFFAOYSA-N 438.450 3.797 0 50 IHAA Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccc5ccccc5c4)CC3)O2)n(C)n1 11910224 WRFPLNSPRPNEPB-QHCPKHFHSA-N 432.568 3.825 0 50 IHAA COc1cc(C[C@]2(CCC(=O)NCc3cc4cc(F)ccc4[nH]3)CCC(=O)N2)ccc1F 14880835 YLCDZSRPNYNXGY-DEOSSOPVSA-N 441.478 3.743 0 50 IHAA O=C(CCc1nnc(CCc2ccccc2)o1)NC[C@H]1CCCN(CCc2ccccc2)C1 15073270 XYNRJJXVQPAAPO-XMMPIXPASA-N 446.595 3.858 0 50 IHAA CCC[C@]1(C2CCN(Cc3ccc(C)c(C)c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 20212641 FNIQNXYZZXHFSW-RCZVLFRGSA-N 427.589 3.785 0 50 IHAA COc1cc(CN(C)CCN2CCCCC2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 23375029 MESYEFRVYFYFJR-DEOSSOPVSA-N 447.664 3.617 0 50 IHAA COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N2CCC(Cc3ccccc3)CC2)n1 44902428 GWJOAPGACWNHMY-UHFFFAOYSA-N 435.499 3.539 0 50 IHAA O=C(Nc1ccnn1C1CCN(Cc2cccn2-c2cccnc2)CC1)c1cccnc1 67742777 AAAPCWZLHALVJN-UHFFFAOYSA-N 427.512 3.553 0 50 IHAA COc1ccc(CN2CCN(Cc3nc4ccccc4s3)C[C@@H]2CCO)c(C)c1C 96838238 VHAXPWYWYZNKBM-FQEVSTJZSA-N 425.598 3.991 0 50 IHAA CC(C)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216187883 CJOKNKQCRKVNOX-XGMKGGNISA-N 427.926 3.773 0 50 IHAA Cn1ccnc1[C@H]1CCCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)C1 225577722 AVEDTPLSGPOLMF-LEWJYISDSA-N 430.552 3.832 0 50 IHAA Cc1c(CCC(=O)N(C)C[C@@H]2CCCN3CCCC[C@@H]23)c(=O)oc2c(C)c(O)ccc12 299754464 RPJDHOMFOULMDT-RXVVDRJESA-N 426.557 3.771 0 50 IHAA biogenic COc1ccc(-c2ncc(C(=O)N3CCCN(C(=O)c4cccc(F)c4)CC3)s2)cc1 463316341 PPKIRTYNSVIADZ-UHFFFAOYSA-N 439.512 3.946 0 50 IHAA O=S(=O)(c1ccccc1)c1cn(Cc2ccccc2)c2c(NC[C@H]3CCCO3)ncnc12 828392498 DXDKIPYTWWOVRM-LJQANCHMSA-N 448.548 3.903 0 50 IHAA COc1ccccc1-c1ccc(C(=O)N2CC[C@@H](O)[C@@](CO)(Cc3ccccc3)C2)cc1 1857717625 QKIXKQXUHHWXBR-VPUSJEBWSA-N 431.532 3.790 0 50 IHAA C[C@@H](O)CN(Cc1ccccc1)C(=O)C(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875338733 JHEDNEXFNFBXRZ-TYCQWZJGSA-N 448.485 3.867 0 50 IHAA CC[C@@](CNC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)(C(=O)O)c1ccccc1 2325876754 AGZITIIFATWATF-NVQXNPDNSA-N 430.504 3.707 0 50 IHAA CC(C)[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 637085 WJEGKBCOYFPQLY-MRXNPFEDSA-N 448.260 3.551 0 50 IHAA COc1cccc(-c2nnc(SCC(=O)NCc3cccnc3)n2-c2ccccc2)c1 947284 RMKXSJDGGAULMA-UHFFFAOYSA-N 431.521 3.746 0 50 IHAA COc1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 1130865 BIHQUUYJDLBJQH-UHFFFAOYSA-N 438.549 3.900 0 50 IHAA CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(Nc3ccc(C)c(C)c3)S2)cc1 1153114 LIMSSFOFKIBEHG-GOSISDBHSA-N 425.510 3.919 0 50 IHAA CCOC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2ccc(OC)cc2OC)c1C 1181945 RCDMUALLORVGSA-UHFFFAOYSA-N 432.498 3.851 0 50 IHAA COc1ccc(-n2c3c(cc(C(=O)Nc4cccc(C)n4)c2=O)C(=O)CC(C)(C)C3)cc1 6443606 FXKCTMRSTHRJKZ-UHFFFAOYSA-N 431.492 3.957 0 50 IHAA COCc1c(C(=O)N(C)CCc2ccccn2)cnn1-c1ncc(C)c(-c2cccs2)n1 11911465 MPRCNOQGYJMILS-UHFFFAOYSA-N 448.552 3.555 0 50 IHAA Cc1ccc(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)o1 12030325 BGBMLHVSPZVTMI-DEOSSOPVSA-N 431.536 3.604 0 50 IHAA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(Cc2cccn2-c2cccnc2)C1 12320663 UXKCPFWRSLIUIR-QFIPXVFZSA-N 431.584 3.961 0 50 IHAA COc1cccc(OCc2cc(C(=O)N(CCO)CC34CC5CC(CC(C5)C3)C4)no2)c1 15076735 BMVSQXOWYFCHPJ-UHFFFAOYSA-N 440.540 3.913 0 50 IHAA CC(C)N1CCC(N2CCN(Cc3nc(-c4ccccc4)cs3)C[C@@H]2CCO)CC1 19337068 JCYQSDAEJATOLS-QFIPXVFZSA-N 428.646 3.552 0 50 IHAA CN(C)c1ncc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)s1 20202464 QDXOBWRGHKICRJ-UHFFFAOYSA-N 428.602 3.879 0 50 IHAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN([C@H](C)CC(F)(F)F)C3)cc1 20541218 IZHQUBBRCFRJRU-OAHLLOKOSA-N 438.494 3.535 0 50 IHAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)c2cnsn2)CC1 23159268 DTPHMKRPJAYYIZ-UHFFFAOYSA-N 426.473 3.960 0 50 IHAA C[C@](O)(CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F)c1ccc(F)cc1F 170614653 GEEZRRSRBUBAPW-MMOPVJDHSA-N 442.428 3.599 0 50 IHAA Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239434064 YYCNDNTZYYMKCN-XYDMOHMCSA-N 426.516 3.598 0 50 IHAA Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)cc1C 248141547 FONMBQOIDBZWCY-TXNPELCJSA-N 449.938 3.696 0 50 IHAA C[C@H](N[C@H]1[C@H](C)N(C(=O)OC(C)(C)C)CC[C@H]1C)C(=O)N[C@@H]1CCOc2ccccc21 253417260 BDHHDZHTZOLZIQ-BFDCFGGLSA-N 431.577 3.639 0 50 IHAA C=CC(=O)NCc1ccc(C(=O)N(CC)[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)cc1 808261884 BKNIGVROUBDBLJ-HXUWFJFHSA-N 429.561 3.741 0 50 IHAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Br)c1)S(C)(=O)=O 821264 HDHREDMPLXXOHY-UHFFFAOYSA-N 447.738 3.516 0 50 IHAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1OC 915162 IAOJZQUZCJQZBD-AREMUKBSSA-N 431.488 3.754 0 50 IHAA CCn1ncc(Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 1002829 KNFCYVNFKBKBGN-UHFFFAOYSA-N 434.905 3.618 0 50 IHAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N[C@H]2CCCc3ccccc32)cc1 4647265 QKYQRUVNWDITQN-IBGZPJMESA-N 439.566 3.641 0 50 IHAA C[C@@H](CNC(=O)c1cc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)c1ccccc1 8611866 QHAPPVHCACNMKP-SFHVURJKSA-N 439.581 3.886 0 50 IHAA Cn1c(C(=O)NC[C@@H]2CCC3(CCN(C(=O)Cc4ccccc4)CC3)O2)cc2ccccc21 11787329 XNTOSJHGRZMZQV-QFIPXVFZSA-N 445.563 3.691 0 50 IHAA O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)N1 12097163 BGOYXJBRSWOHER-QHCPKHFHSA-N 443.906 3.542 0 50 IHAA COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCC[C@@H]3c3ccccn3)o2)c1 12434874 DISPYEQNOBYSAL-HXUWFJFHSA-N 436.512 3.759 0 50 IHAA Cc1ccccc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O 13451733 RLGYMJJNSFHFHY-UHFFFAOYSA-N 428.492 3.620 0 50 IHAA O=C(NCCCN1CCOCC1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641438 XYLYVXBOLKUEQZ-UHFFFAOYSA-N 432.480 3.602 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(C)(C)OC)cnc2n1C[C@@H]1CCCO1 14541541 FPKYYQSNHKMHRU-YOEHRIQHSA-N 446.548 3.576 0 50 IHAA Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1 16400263 AQGFTXLTIADYPV-UHFFFAOYSA-N 429.542 3.791 0 50 IHAA CC(C)S(=O)(=O)c1ncc(CN2CCc3ccccc3C2)n1Cc1ccccc1F 20451561 YUCJQMNNUKOAKO-UHFFFAOYSA-N 427.545 3.811 0 50 IHAA COCc1nn2c(nnc3c(=O)n(CCc4cccs4)ccc32)c1-c1ccc(F)cc1 40392310 PBQGLABYIUMDNW-UHFFFAOYSA-N 435.484 3.696 0 50 IHAA COc1cccc(CC2(CO)CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 77405945 NHYRYSHEBROKTG-UHFFFAOYSA-N 425.550 3.854 0 50 IHAA C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 225992065 CWFVVQFVGMFTBD-SECBINFHSA-N 440.788 3.628 0 50 IHAA CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)c2nc(Br)sc2C2CC2)C1 253433128 SLYIYKUKHPONNR-DGCLKSJQSA-N 428.396 3.940 0 50 IHAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 254478423 FPDXMWHJGOCDQJ-JOXGQZQHSA-N 436.633 3.927 0 50 IHAA C[C@H]1CN(c2nc3ccccc3nc2N2CCC[C@H](c3nnc4ccccn34)C2)C[C@@H](C)O1 301882092 MPTDVXZAQGYNEK-OTWHNJEPSA-N 443.555 3.670 0 50 IHAA Cc1ccc(N2CCC[C@@H](NC(=O)Nc3cccn(Cc4ccccc4)c3=O)C2=O)cc1 755856341 WKYCRJSLKAGDQH-JOCHJYFZSA-N 430.508 3.522 0 50 IHAA CN(C)CC(=O)Nc1cccc(CNC(=O)N(C)[C@@H]2C[C@H](Oc3ccccc3)C2(C)C)c1 2325727405 AFZGFYSFIWEGAI-YADHBBJMSA-N 438.572 3.574 0 50 IHAA NC(=O)c1ccc(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)[nH]1 2325825289 LEHKLWJEJDWCBW-LJQANCHMSA-N 430.291 3.875 0 50 IHAA CC[C@H](c1nnc(S)n1-c1cnn(Cc2ccccc2)c1)n1cc(Br)cn1 2808652 LOELGCCHZRUXNJ-MRXNPFEDSA-N 444.362 3.759 0 50 IHAA O=C(COc1ccccc1F)Nc1nnc(SCc2cc(=O)c3ccccc3[nH]2)s1 8617310 NNWWEMBFHWZRRV-UHFFFAOYSA-N 442.497 3.829 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccccc1 12050451 NHQDRPZEZXUDJV-RUZDIDTESA-N 446.551 3.981 0 50 IHAA COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1 16489767 VIRBDKYGBMBIGU-UHFFFAOYSA-N 426.897 3.527 0 50 IHAA O=C1/C(=c2/sc3nc4ccccc4n3c2=O)c2ccccc2N1Cc1ccc(F)cc1 27019358 DRAIIRKTMOUFEV-QZQOTICOSA-N 427.460 3.513 0 50 IHAA O=C1C[C@H](N2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1c1ccc(F)cc1 100129807 UYOGDSACQAGFGL-IBGZPJMESA-N 436.314 3.582 0 50 IHAA O=C1C2[C@@H](c3cccnc3)N[C@@H](c3cccnc3)C1[C@H](c1cccnc1)N[C@@H]2c1cccnc1 102059698 LDJCBJLZNMUUBF-DMLNUTCASA-N 448.530 3.540 0 50 IHAA CCOc1cc(NC(=O)c2csc(=O)[nH]2)c(OCC)cc1NC(=O)c1ccccc1 170597775 MZXZFVVAUAVQCQ-UHFFFAOYSA-N 427.482 3.738 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239425778 VFVQIDHBAPXDDK-IHRWGBAVSA-N 441.483 3.592 0 50 IHAA Cc1ccc(OCc2nn([C@H]3CC(=O)[C@H]4OC[C@H]3O4)c(=S)n2-c2ccccc2)cc1C 254490296 VRIHDHNNTBPHFK-DWLFOUALSA-N 437.521 3.855 0 50 IHAA O=S(=O)(c1ccc2nc(O)nc(O)c2c1)N1CCCC[C@H]1CCCc1ccccc1 443719960 CJYHZPZDMCZBLZ-KRWDZBQOSA-N 427.526 3.607 0 50 IHAA O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)c1ccc(-c2cncnc2)cc1F 481374087 PNIDPAXADZGKFB-JOCHJYFZSA-N 440.906 3.739 0 50 IHAA CCCc1ccc([C@@H](C)N(CC(N)=O)C(=O)Cc2c(C)nn(CC(F)(F)F)c2C)cc1 492096622 XYATVKRYMHHVFH-OAHLLOKOSA-N 438.494 3.632 0 50 IHAA CC(C)[C@H](C)C(=O)N1CCC[S@](=O)(=NC(=O)[C@@H]2[C@@H]3Cc4c(Cl)cccc4[C@H]32)CC1 2332238644 GSJOJWJOBYJEMZ-BFLPBLKBSA-N 437.005 3.745 0 50 IHAA O=C(C[C@@H]1CCCC1(F)F)N=[S@]1(=O)CCCN(C(=O)[C@@H]2Cc3ccc(F)cc32)CC1 2332238885 PAUKKYKVCFRKOC-LOPLQLAGSA-N 442.503 3.518 0 50 IHAA O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2 1119935 UGIPXELUWRIPDG-IBGZPJMESA-N 449.532 3.730 0 50 IHAA COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccccc2)cc1OC 1126114 PPWUNFPQTVSRCT-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2CCOC2)CC1 11787132 XQGIBBGZEMNWDI-LEWJYISDSA-N 426.582 3.707 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cccc3nccnc23)C1 11879243 JVDDIZLDKKXSGF-DEOSSOPVSA-N 439.462 3.936 0 50 IHAA C[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 11964526 QETIZIJOWULYGA-HHHXNRCGSA-N 442.563 3.858 0 50 IHAA CCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN2C(=O)CSC2=O)cc1 12028913 AUMGRBRWSZFRJD-QHCPKHFHSA-N 433.533 3.900 0 50 IHAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCN2CCCCC2=O)CC1 12431559 WZYOHJAASCEDHS-UHFFFAOYSA-N 428.573 3.584 0 50 IHAA CC(=O)Nc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)cc1 12457985 MYLPXWGPVFZSRH-GOSISDBHSA-N 425.504 3.733 0 50 IHAA CC(C)C(=O)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@@H]1CCCO1 14979617 VHBKUYZJFCNNID-QHCPKHFHSA-N 437.584 3.724 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OCC)c(OCC)c1 18190267 GZQJIBCKPWZDCC-NRFANRHFSA-N 426.538 3.977 0 50 IHAA Cc1cccnc1CCNCc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1 20255792 GQULDTNWCJQIHK-VWLOTQADSA-N 431.580 3.520 0 50 IHAA CO[C@@H](c1ccccc1)c1nnc(CCC(=O)NC2CCN(c3cccc(C)c3)CC2)o1 20997135 XDVBAGAHSDUUCE-DEOSSOPVSA-N 434.540 3.832 0 50 IHAA O=C(c1cc(C2CC2)on1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55182868 KRBQNASIQIUOPN-LJQANCHMSA-N 448.489 3.998 0 50 IHAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)c1ccc(-c3ccco3)cc1)CC2 299761883 YUZDVWZRTQDKSA-QFIPXVFZSA-N 429.520 3.943 0 50 IHAA O=C(Cc1ccc2c(c1)CCO2)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942507 WBQODQMWZGSIKG-QHCPKHFHSA-N 426.516 3.720 0 50 IHAA C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)cc2)C[C@@H](C)O1 1775976058 IOIITVSPLJTVJZ-IALDWUNLSA-N 448.972 3.880 0 50 IHAA COCc1noc(CN2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)n1 1857702741 BHCLJKYUVZFVLG-NRFANRHFSA-N 428.577 3.678 0 50 IHAA CSc1nc(C(=O)NCc2ccc(NC(=O)c3ccccc3O)cc2)c2ccccn12 1875351530 ZMDUIJVQRCMDCI-UHFFFAOYSA-N 432.505 3.944 0 50 IHAA C=CC(=O)N1CCC(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)(c2ccccc2)CC1 1875369341 IYRSLWFMZSDAPF-RDPSFJRHSA-N 436.527 3.766 0 50 IHAA C[C@@H](C(=O)N1CCCN(C(=O)[C@@]23C[C@H](c4ccccc4)[C@@H]2C3)CC1)n1ccc(C2CC2)n1 2325839105 IYEGOMYKUSKYNQ-GDNALLQQSA-N 432.568 3.576 0 50 IHAA COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)O)c2)ccc1C 797231 BUEFROLRWJKQPD-UHFFFAOYSA-N 440.477 3.755 0 50 IHAA O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc(Cl)cc1Cl 1868069 ATHAVLQVBYUBLP-UHFFFAOYSA-N 445.096 3.912 0 50 IHAA COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)COc1cccc(C)c1 2233387 BLTVNJAQGBFDPX-UHFFFAOYSA-N 429.476 3.935 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CCC4)cc1 2249901 PLKGQACHSRMYDT-UHFFFAOYSA-N 428.539 3.670 0 50 IHAA O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1 2856020 XHRBQUONNJYODR-UHFFFAOYSA-N 428.739 3.850 0 50 IHAA O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccc(OC(F)(F)F)cc1 3120090 NWAABOGWTQEMJJ-UHFFFAOYSA-N 431.296 3.896 0 50 IHAA Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(C)cc(C)c3)nc2N)cc1 8590469 PCGROCJXATWPFI-UHFFFAOYSA-N 442.566 3.548 0 50 IHAA COc1ccccc1N(C[C@@H](O)CN1[C@@H](C)CCC[C@H]1C)S(=O)(=O)c1ccccc1 8754145 KEEHFUFQYWCYRH-ZCNNSNEGSA-N 432.586 3.514 0 50 IHAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCCc3ccco3)c21 12038406 TZYQUDXEQOYTSS-UHFFFAOYSA-N 438.528 3.767 0 50 IHAA COc1ccc([C@]2(CC(=O)NC[C@H](C)c3ccccc3)CC(=O)N(C3CCCC3)C2=O)cc1 12097752 LLQUHOVKFXQPIY-PPHZAIPVSA-N 448.563 3.945 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@@H](NCCc1ccncc1)CC3 12243034 LCPLBQUDIHJESR-IBGZPJMESA-N 434.540 3.730 0 50 IHAA CC[C@H]1CN(CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 12245823 VDKAFSZNNVSOAZ-YADARESESA-N 444.597 3.702 0 50 IHAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1 14883568 FSOLYLBORGTVKE-NRFANRHFSA-N 439.585 3.785 0 50 IHAA Cc1nc2cc(OCc3cc(C(=O)N4CCN(c5ccccn5)CC4)no3)ccc2s1 14954448 DSVHNMJNFHCUMF-UHFFFAOYSA-N 435.509 3.529 0 50 IHAA CCc1ccc(-c2ccc(=O)n(CC(=O)Nc3c(C)cc(C)cc3C)n2)cc1NC(C)=O 16648264 ZMWRZJRZWNJJJI-UHFFFAOYSA-N 432.524 3.995 0 50 IHAA c1ccc(CNc2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1 20827683 HDJZWDRROXLFON-UHFFFAOYSA-N 432.553 3.962 0 50 IHAA O=C(c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2)N1CCN(c2ccc(F)cc2)CC1 169759588 AURPKHTUNSCJIB-JOCHJYFZSA-N 440.906 3.910 0 50 IHAA Cc1cccc(C)c1OC1CN(C(=O)c2ccc3c(c2)nc(O)n3[C@H]2CC[C@H](O)CC2)C1 1506398656 VYCSVQLXKPOUKH-WGSAOQKQSA-N 435.524 3.738 0 50 IHAA COc1cc(Cl)cc(CN2CCN(c3ncccc3Cl)CC2)c1O[C@H](C)C(=O)O 1506401682 FWFXNOUEEKUIQK-CYBMUJFWSA-N 440.327 3.571 0 50 IHAA COC(=O)c1cnc(C)cc1N1CC[C@H](CNC(=O)[C@@H]2CCC[C@]3(C2)CC3(F)F)[C@H](C)C1 1875338107 NTAZODDAVASBIB-OMGHFUJISA-N 449.542 3.971 0 50 IHAA C[C@H](C(=O)Nc1cccc(NC(=O)NCC(N)=O)c1)c1ccc2c(c1)Cc1ccccc1-2 1875362447 FPWWGJHVHMPSGP-HNNXBMFYSA-N 428.492 3.607 0 50 IHAA CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)NC2CCCC2)c1C 815758 BZQRGADCQXWTKL-UHFFFAOYSA-N 444.509 3.887 0 50 IHAA Cc1ccccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccc(F)cc2)n1C 9262771 MPHSTIBIGNVNMZ-UHFFFAOYSA-N 427.505 3.565 0 50 IHAA CN(Cc1cccc(OC2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)c1)Cc1ncc[nH]1 11785045 ZSIUZCBIYNMJFH-HXUWFJFHSA-N 440.588 3.617 0 50 IHAA CN(C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)C1CCOCC1 12003329 CIJLFJLXUSWECN-MHZLTWQESA-N 446.547 3.540 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@@H](C)c2nc(C)sc2C)n1Cc1ccccc1 12302721 XZPXRSFFURGYRN-HNNXBMFYSA-N 432.615 3.991 0 50 IHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)NCc2ccccc2Cl)c1=O 12455145 UXBVQLPAWQVUKK-UHFFFAOYSA-N 435.911 3.697 0 50 IHAA COc1ccc(Cn2cc(C(=O)NCC[C@]3(c4ccccc4)CCOC(C)(C)C3)nn2)cc1 12572353 JJVIDDRTKMYDBB-SANMLTNESA-N 448.567 3.982 0 50 IHAA COc1cc(CNCc2ccc(F)c(F)c2)ccc1OC[C@@H](O)CN1CCCCCC1 12597301 DNSRFJAVWNPHRS-FQEVSTJZSA-N 434.527 3.879 0 50 IHAA COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 19633827 XOGIXLAIGDWITO-HZPDHXFCSA-N 441.505 3.914 0 50 IHAA Cc1ccc(Nc2ccc(N3CCN(C(=O)c4ccc(F)cc4Cl)CC3)nn2)nc1 72139998 VFPUVKPXAQYODJ-UHFFFAOYSA-N 426.883 3.679 0 50 IHAA NS(=O)(=O)c1cc(C(=O)N2CC=C(c3ccc(Cl)c(Cl)c3)CC2)ccc1F 781374724 AJOGXBSAQQYNGQ-UHFFFAOYSA-N 429.300 3.709 0 50 IHAA O=C(c1ccc(Cl)cn1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857704945 MCMBXFYKMJLCAQ-HXUWFJFHSA-N 441.959 3.974 0 50 IHAA CCCOc1ccc(-c2nc3s/c(=C\c4ccccc4Br)c(=O)n3n2)cc1 2259413 NWZVZSHCZJRDMG-ATVHPVEESA-N 442.338 3.917 0 50 IHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(Cl)c2Cl)cc1Cl 2886179 VPCPHTQETLRWSU-UHFFFAOYSA-N 437.732 3.915 0 50 IHAA CC[C@@H](O)C1CCN(Cc2c(C(=O)N(C)CCc3ccccc3)nc3c(C)cccn23)CC1 11817614 KAXCXABWGKVTDU-XMMPIXPASA-N 448.611 3.940 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cccc3nccnc23)C1 11879242 JVDDIZLDKKXSGF-XMMPIXPASA-N 439.462 3.936 0 50 IHAA O=C(CCc1ccc2c(c1)OCO2)NC[C@@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 11881392 KASJQNKSHNZMDI-KRWDZBQOSA-N 437.883 3.578 0 50 IHAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1ccccc1F 12314851 SSGGABRAROLMCN-FQEVSTJZSA-N 429.555 3.810 0 50 IHAA CC(C)Cn1cc(C(=O)NCCc2ccccc2Cl)c(=O)c(C(=O)N2CCCCC2)c1 12456194 OKHUJQXAGPUOKS-UHFFFAOYSA-N 443.975 3.756 0 50 IHAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)NC[C@@H]1OCCc2ccccc21 12464564 FYQNIXCGKBYCDO-QFIPXVFZSA-N 430.508 3.699 0 50 IHAA O=C(Nc1nnc(CCCCc2nnc(NC(=O)c3ccco3)s2)s1)c1ccco1 13425380 GDWYBVRLMXDSFO-UHFFFAOYSA-N 444.498 3.646 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(OC)c(OC)c2)C1 14967749 DWUQFXUKOOZPGR-XMMPIXPASA-N 429.488 3.871 0 50 IHAA Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 17012568 DJZXTQBJNQUPIY-UHFFFAOYSA-N 433.478 3.757 0 50 IHAA CCCN1CCN([C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)CC1 20600153 XBRDURMXJAAYHJ-IBGZPJMESA-N 428.646 3.923 0 50 IHAA CN(Cc1cccc(Cl)c1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 55211224 BADOCOJWBSENKZ-HXUWFJFHSA-N 437.993 3.531 0 50 IHAA Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@H](c1ccccc1OC(C)C)CC(=O)N2 65365503 SMMPKJJDKFLNFM-SFHVURJKSA-N 432.528 3.832 0 50 IHAA Cc1ccc(Cn2c(C3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)n[nH]c2=O)cc1 169770268 VUWNXEIJWPVBCR-UHFFFAOYSA-N 444.457 3.967 0 50 IHAA O=C(c1ccc(F)cc1Cl)N1CCN(C[C@H]2CN(Cc3ccccc3)CCCO2)CC1 225676064 UNSVWGFVOXYZJV-NRFANRHFSA-N 445.966 3.528 0 50 IHAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)Nc1ccc(Cl)cc1 245257205 WZBOSIJWIIQYLD-MYGLTJDJSA-N 449.938 3.964 0 50 IHAA O=C1CC[C@@](CCC(=O)N2CCCN(c3nc4ccccc4o3)CC2)(Cc2ccccc2)N1 299755154 ASVXNSOTEDYPSR-AREMUKBSSA-N 446.551 3.538 0 50 IHAA COc1coc(COC(=O)Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1=O 1875261159 NLAGUCJRIGQFCB-UHFFFAOYSA-N 436.386 3.756 0 50 IHAA COc1ccc(S(=O)(=O)N=c2ccc3cc(OC(F)(F)F)ccc3[nH]2)c(C)c1C 1875322782 HVRKOHQKOWFBBT-UHFFFAOYSA-N 426.416 3.982 0 50 IHAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)N(CC)CC)c1C 997074 HDDFQPDVCNWWCB-UHFFFAOYSA-N 448.541 3.985 0 50 IHAA C[C@H](C(=O)Nc1cccc(Br)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 1077872 NNQIZSYISBTDJN-LLVKDONJSA-N 431.739 3.896 0 50 IHAA Cc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 5359889 UWOFRAABXDCPFI-UHFFFAOYSA-N 440.956 3.736 0 50 IHAA CC(C)Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCc2c[nH]c3ccccc23)[nH]n1 11784668 ADMAMVLVQIIRAL-OAQYLSRUSA-N 447.583 3.691 0 50 IHAA C[C@@H](NC(=O)C1CC1)c1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 14880756 DBKWWKVYHCLYDD-LJQANCHMSA-N 429.568 3.556 0 50 IHAA COCc1c(C(=O)NCc2ccccc2F)cnn1-c1nccc(-c2ccccc2OC)n1 14972002 COJUTKFEUODCTI-UHFFFAOYSA-N 447.470 3.553 0 50 IHAA O=C(NC[C@H]1CCCN(Cc2cccn2-c2ncccn2)C1)C1(c2ccc(Cl)cc2)CC1 15071109 FMRUIZSOATWURJ-LJQANCHMSA-N 449.986 3.981 0 50 IHAA O=S(=O)(c1ccc(-c2ccon2)s1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1 15071433 VYMMQLXIJZMRFV-CYBMUJFWSA-N 425.482 3.947 0 50 IHAA CC(C)CN1C[C@@H](OCc2ccccn2)CN(C(=O)c2ccc(-c3ccco3)cc2)CC1=O 20779309 KYDKSXSVOULLJO-HSZRJFAPSA-N 447.535 3.867 0 50 IHAA CN(Cc1cnccn1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 55098917 ZSJKELZOUPKVTN-UHFFFAOYSA-N 446.942 3.608 0 50 IHAA CCc1cc(Br)cc(CC)c1NC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 100394940 PCLVTRBPFFYJPV-LNMJFAINSA-N 447.373 3.934 0 50 IHAA CS(=O)(=O)c1ccc(-c2nnc(N3C[C@H]4CCC[C@H]4C3)n2CCc2ccccc2)cc1 239527565 ATBXRIXRJDKPBO-OYRHEFFESA-N 436.581 3.828 0 50 IHAA NC(=O)C1CCN(c2ccc(Nc3ncnc4ccc(Br)cc34)cc2)CC1 261436963 WANCTRRGTPWPAA-UHFFFAOYSA-N 426.318 3.838 0 50 IHAA O[C@]1(c2cnn[nH]2)CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)C1 804731522 ZQGYRKDXHMKKHP-NFPSEPLVSA-N 444.564 3.957 0 50 IHAA O=C(c1ccc2cccnc2c1)N1CC[C@@H]([C@@H]2CCCN2C(=O)CCc2cncc(F)c2)C1 1875361430 RZRIASQTCVICOT-QPPBQGQZSA-N 446.526 3.855 0 50 IHAA C[C@@](NC(=O)c1cc(=O)c(OCc2ccc(F)cc2)co1)(C(=O)O)c1ccccc1Cl 2325851496 AFTIKUOYQUSLPF-QFIPXVFZSA-N 445.830 3.741 0 50 IHAA COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 676653 DFUQQCFKHRGODC-UHFFFAOYSA-N 440.521 3.533 0 50 IHAA Cc1ccc2cccc(OS(=O)(=O)c3ccc(I)cc3)c2n1 6188163 VVUVTNUSCBFPPF-UHFFFAOYSA-N 425.247 3.916 0 50 IHAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)CCc2ccc4c(c2)OCO4)O3)n1 11980425 BOEIBIWJVZAGNF-HXUWFJFHSA-N 431.492 3.542 0 50 IHAA Cc1nc(N2CCC[C@H]2C(=O)NCC2(c3ccccc3)CCOCC2)nc2ccccc12 14994879 QYDWJKOHDBTILD-QHCPKHFHSA-N 430.552 3.772 0 50 IHAA CCCc1cc(C(=O)N2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)n(C)n1 15079014 SRNSLIGOJPWYIY-UHFFFAOYSA-N 434.544 3.607 0 50 IHAA COc1cc(CN2CCN(Cc3cccc(Br)c3)CC2)cc(OC)c1OC 19549852 FQXWTLAEODJWBH-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(Cc3sccc3C)CC2=O)cs1 19789863 YEHPDFOUSGMURP-FQEVSTJZSA-N 442.610 3.646 0 50 IHAA Cc1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C(=O)NCCc1c(F)cccc1Cl 227156013 FDUIGRQJZOBTMI-ZDUSSCGKSA-N 449.935 3.710 0 50 IHAA COc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(OC)cc1Cl 241588155 PADOWBGNZPIPRK-CPUCHLNUSA-N 434.920 3.662 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H]2CCSc3ccccc32)cc1 248011220 IUMXSXITUXCGOX-PMACEKPBSA-N 430.595 3.892 0 50 IHAA CC(C)C[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O)c1nc2ccccc2[nH]1 252538800 NIGKAFULWBVKMN-VQTJNVASSA-N 433.512 3.947 0 50 IHAA O=C(CCc1nc(O)c2ccccc2n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 299754343 BYQRZZAKUKCZOI-DZNWXHPMSA-N 432.568 3.690 0 50 IHAA biogenic C[C@@H](NC(=O)C(=O)N1CCC(c2cc[nH]n2)CC1)c1ccccc1OCc1ccccc1 1875254458 MVZQOZPUWDOOFD-GOSISDBHSA-N 432.524 3.572 0 50 IHAA CSc1ccsc1C(=O)N[C@@H]1C=CCN(C(=O)c2c(C)noc2C(F)(F)F)C1 1875328577 ZLJXUOBDEJZAHY-SNVBAGLBSA-N 431.461 3.596 0 50 IHAA O[C@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1 936191 PCIFWRAMGLSJHN-FQEVSTJZSA-N 442.357 3.559 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccccc2)cc1 1147189 ZLKDGXOMMBMMDA-UHFFFAOYSA-N 438.549 3.905 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 1203050 FVLPFGJIGCHPIJ-UHFFFAOYSA-N 426.494 3.538 0 50 IHAA CC(C)n1c2ccccc2c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)nc21 8846704 RZEBBSRQYGSZDU-UHFFFAOYSA-N 435.509 3.698 0 50 IHAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC12CCN(C(=O)COc1ccccc1)CC2 12190924 HXLQPYGLPMNDCY-QFIPXVFZSA-N 431.536 3.534 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(O)c(OC)c3)C2)c(OC)c1 12193452 ZSIJFRUOOYVOJC-GOSISDBHSA-N 442.556 3.727 0 50 IHAA COc1cc(-c2cccnc2)cc2c1OCCN(S(=O)(=O)c1ccc(Cl)cc1)C2 12243154 GCHUQUSYGZILSE-UHFFFAOYSA-N 430.913 3.994 0 50 IHAA O=C1C[C@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 12631268 JCCUCNSTZNBEPR-IBGZPJMESA-N 426.879 3.867 0 50 IHAA c1ccc(CCCN2CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C2)cc1 14969175 JZFLIJDRECBZDI-UHFFFAOYSA-N 443.595 3.626 0 50 IHAA Cc1ccc(-c2ccc(C(=O)N3CCC(n4cc(C(=O)N5CCCC5)nn4)CC3)cc2)cc1 14994908 NWFPXAIVQITBOQ-UHFFFAOYSA-N 443.551 3.967 0 50 IHAA Cc1ccc(Nc2nc3nonc3nc2N2CCN(C(=O)c3ccccc3)CC2)cc1Cl 16133979 JZAZJDBEBUNJOY-UHFFFAOYSA-N 449.902 3.681 0 50 IHAA COc1ccccc1OCCNC(=O)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169760314 CWXPGAAQNXBCFT-NRFANRHFSA-N 427.888 3.625 0 50 IHAA CC(C)(O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccs3)cc2)c1 170610608 ARBUEWIVPDEXIU-UHFFFAOYSA-N 430.551 3.706 0 50 IHAA CCOC(=O)c1csc([C@@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)n1 170611807 WOEBTMWJOOJHBW-NHYWBVRUSA-N 431.539 3.730 0 50 IHAA Cc1ccnc(-n2cc(S(=O)(=O)N3CCCCC[C@@H]3C[C@@H](O)c3ccccc3)cn2)c1 222139857 NUXYFCRFKKCRCF-IFMALSPDSA-N 440.569 3.633 0 50 IHAA O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239231181 VBTZYDDGGXNAGI-HXWZHSPTSA-N 446.934 3.943 0 50 IHAA C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 241701773 QKZNKWQSIGMSFR-PKRADWSKSA-N 443.613 3.997 0 50 IHAA CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC=C(c2ccc(Cl)c(Cl)c2)CC1 460292551 VDZXDLBEKKRMBJ-GFCCVEGCSA-N 444.388 3.509 0 50 IHAA CCn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c(=O)c2ccc(C)nc21 888088092 DOQURURDRCHPEJ-UWXQAFAOSA-N 446.595 3.760 0 50 IHAA C[C@H](CC(=O)NCCc1nc2c(s1)COCC2)c1ccc(F)c(Br)c1 1472132709 FBFQQUBBXYLNRA-LLVKDONJSA-N 427.339 3.970 0 50 IHAA C=CC(=O)N(C)c1ccc(C(=O)N[C@@H]2Cc3ccccc3N(C(=O)OC(C)(C)C)C2)cc1 1875373733 MZNZYNSOCBQAMM-LJQANCHMSA-N 435.524 3.932 0 50 IHAA Cc1c(S(=O)(=O)N[C@@H](C(=O)O)c2cccc(-c3ccncc3)c2)c2ccccc2n1C 2325823922 IUDPQMGAQXEEFT-OAQYLSRUSA-N 435.505 3.653 0 50 IHAA Cc1ccc(N2C(=O)c3ccc(S(=O)(=O)c4cccc(C(=O)O)c4)cc3C2=O)c(C)c1 822802 WUHYQKACQMVDOH-UHFFFAOYSA-N 435.457 3.635 0 50 IHAA CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3cccs3)C(C(=O)OC)=C2)cc1 1140701 MHECGIHFYSBSHD-UHFFFAOYSA-N 427.478 3.642 0 50 IHAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4C)c3N2)cc1 2755803 MKDBPYVBBMZOHP-MSOLQXFVSA-N 432.450 3.824 0 50 IHAA O=C(CC[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)N1CCN(c2ccccn2)CC1 12054911 WHFRBDIHZRVKJC-IBGZPJMESA-N 428.527 3.701 0 50 IHAA CN(C)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc5ccccc5o4)n3)c2C2CC2)C1 15070874 KSJCFOYAENKKRL-SFHVURJKSA-N 442.523 3.729 0 50 IHAA COCCCCN(C(=O)[C@@H](C)OC[C@@H]1CCCCO1)c1ccc(Br)cn1 253430878 XWSVILGBEVRMLN-WBVHZDCISA-N 429.355 3.578 0 50 IHAA COCCn1ccc2c(OCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)cccc21 263587990 NUIMPEQYTGDXAB-RMKNXTFCSA-N 433.552 3.524 0 50 IHAA CC(=O)N(Cc1noc(C(C)C)n1)[C@@H]1CCN(c2ccnc(-c3cccc(Cl)c3)n2)C1 1875326429 BCBAFPAKZRSVHH-GOSISDBHSA-N 440.935 3.931 0 50 IHAA C[S@](=O)(=NC(=O)c1cccc2c1OCO2)C1CCN(C(=O)C2CCC3(CC2)CC3)CC1 2332238925 PTVHFFTVGQTRQL-WJOKGBTCSA-N 446.569 3.615 0 50 IHAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2Cl)CC1 1114041 XOQKDNUUYYRMRO-UHFFFAOYSA-N 427.159 3.953 0 50 IHAA O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1N1CCOCC1 1116913 SDTATSQXPOVSEI-UHFFFAOYSA-N 440.352 3.722 0 50 IHAA Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)CN2C(=O)c3ccccc3C2=O)CCCCC1 2025343 IQVNECOMNPANMK-UHFFFAOYSA-N 447.535 3.699 0 50 IHAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cnn(CC)c1C(N)=O 2855606 YGUGWIDFCWJXMF-UHFFFAOYSA-N 443.554 3.716 0 50 IHAA CSc1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 2855846 UTPASAPYBBLYNI-UHFFFAOYSA-N 429.361 3.576 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2scc3c2OCCO3)C1 12711820 NKWFGOAETWXUJU-JOCHJYFZSA-N 433.501 3.687 0 50 IHAA O=C(c1ccc(Cl)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19901339 VLCPLVZNJMYDPR-UHFFFAOYSA-N 447.922 3.547 0 50 IHAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1 100051417 PFVVQRKIVRDCSS-DEOSSOPVSA-N 425.532 3.726 0 50 IHAA O=C(COc1ccccc1OCC(F)(F)F)N1CCC[C@H](Oc2ncccc2F)C1 225608058 BBUCYIHEXOGRID-AWEZNQCLSA-N 428.382 3.611 0 50 IHAA O=C(Nc1ccc(C(=O)NC[C@H]2CCCO2)c(Cl)c1)N[C@@H]1CCc2cc(O)ccc2C1 1875265077 GSHRTHKKOYZCTQ-VQIMIIECSA-N 443.931 3.633 0 50 IHAA CCCc1sc(C(=O)N[C@@H](Cc2ccc(O)c(F)c2)C(=O)OC)cc1Br 2325824161 RKWHJMFEXQJKOS-ZDUSSCGKSA-N 444.322 3.822 0 50 IHAA NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 892792 OIPKGCISCIBPRZ-UHFFFAOYSA-N 431.517 3.522 0 50 IHAA O=C(COc1ccc(Cl)cc1Br)N1CCN(c2ccccc2F)CC1 1110019 PKOSQXWHUGECCH-UHFFFAOYSA-N 427.701 3.969 0 50 IHAA COc1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 1160671 HWQPEMKSBBELAT-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA CC[C@@H](C)NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 2962617 VWSZQOZCIIIWEG-CQSZACIVSA-N 425.348 3.559 0 50 IHAA O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3ccccn3)C4=O)cc2C(=O)N1c1ccccn1 3143972 BZMJLKPYYXYNET-UHFFFAOYSA-N 446.422 3.745 0 50 IHAA CC(C)[C@@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1 10254746 ZKDXRFMOHZVXSG-OAHLLOKOSA-N 432.912 3.931 0 50 IHAA in-vivo CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN1CCCC[C@H]1c1cccnc1 12183073 SEIPIQKZOFSBBS-NRFANRHFSA-N 448.523 3.942 0 50 IHAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1ccccc1F 12314850 SSGGABRAROLMCN-HXUWFJFHSA-N 429.555 3.810 0 50 IHAA CN(CC(=O)N(C)C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1)Cc1cccnc1 12434872 QOBXFQHGZIZROS-QFIPXVFZSA-N 429.008 3.580 0 50 IHAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1ccc(F)c(Cl)c1)CC2 14745085 YWKQTLQHVCKFJI-UHFFFAOYSA-N 440.906 3.624 0 50 IHAA COc1ccc(CNCCc2ncccc2C)cc1OC[C@@H](O)CN(C)Cc1ccccc1 19229341 WVWDFCKCCLKTLK-DEOSSOPVSA-N 449.595 3.603 0 50 IHAA COc1ccc(CN2CCOCC2)cc1OCC[C@H]1CCCCN1C(=O)c1ccco1 20601669 PTDBKFONIFTHTJ-HXUWFJFHSA-N 428.529 3.584 0 50 IHAA COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)N[S@@](=O)c1ccc(C)cc1 22204323 ATVYPGKTMJLHSB-WKRVVKTRSA-N 436.533 3.644 0 50 IHAA CN(Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12)C[C@H](O)c1ccccc1 23129668 SVHSGMGYAJJSQK-QFIPXVFZSA-N 448.592 3.876 0 50 IHAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)cc3)C(=O)CC)C2=O)cc1 100560723 PZZOEURAEANBAW-QFIPXVFZSA-N 438.524 3.597 0 50 IHAA COc1ccccc1CNc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@H]3C(=O)O)c(=O)c1Cl 245312615 WJOCXUOKWOQEME-DNCCMCAMSA-N 443.931 3.753 0 50 IHAA CCOc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C3=C2C(=O)OC3)cc1 263616210 HPTZYJXYRRJGHI-QHCPKHFHSA-N 449.507 3.725 0 50 IHAA COc1ccc(-c2nn3ccn(Cc4ccccc4C(F)(F)F)c(=O)c3c2CO)cc1 263619144 XEJSLZHCBTXWCN-UHFFFAOYSA-N 429.398 3.731 0 50 IHAA Cc1cccn2cc(CN3C(=O)CC[C@@H]3CCNCc3cc4c(cc3Cl)OCO4)nc12 299763963 ZOHPRKMUUYZIKV-GOSISDBHSA-N 440.931 3.696 0 50 IHAA O=C(N1CCC[C@@H](c2nnc3ccccn23)C1)C1(c2ccccc2Br)CC1 473392855 UHORUBATSNDHHO-OAHLLOKOSA-N 425.330 3.930 0 50 IHAA O=C(c1cccnc1)N1CCC(C(=O)N2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)CC1 782831901 ZGWQKBQECCCIFU-FQEVSTJZSA-N 447.457 3.553 0 50 IHAA Cc1ccc(C(=O)N(Cc2ccccn2)C2CCN(C(=O)c3ccnc(F)c3F)CC2)o1 1875383517 WZQYAGQBAXXHQI-UHFFFAOYSA-N 440.450 3.603 0 50 IHAA COc1ccc(Nc2nc(C(=O)N3CCNC(=O)[C@@H]3c3ccc(F)cc3C)cs2)cc1 2325738615 UINMWFOLXWXQKZ-IBGZPJMESA-N 440.500 3.656 0 50 IHAA O=C(C[C@@H]1CCCC1(F)F)N=[S@@]1(=O)CCCN(C(=O)[C@@H]2Cc3ccc(F)cc32)CC1 2332238886 PAUKKYKVCFRKOC-VTQISEBXSA-N 442.503 3.518 0 50 IHAA CCOc1ccccc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(C)(=O)=O 670210 PUERWHMBARKUTP-UHFFFAOYSA-N 441.347 3.561 0 50 IHAA COC(=O)c1c(NC(=O)c2cnccn2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 695947 GDJWTDILONHADK-UHFFFAOYSA-N 430.873 3.791 0 50 IHAA O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC[C@@H](C(F)(F)F)C1 953249 AJHBAUHRPOGPCT-CQSZACIVSA-N 438.899 3.542 0 50 IHAA CCCCN(C)S(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1OC 2399454 DNPPQGYHEYSVOO-UHFFFAOYSA-N 439.541 3.682 0 50 IHAA CC(C)OCCCNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2852340 PEKXGDICMDQFFI-SFHVURJKSA-N 434.558 3.565 0 50 IHAA COc1ccc(CN(C(=O)c2oc3ccccc3c2C)[C@H]2CCS(=O)(=O)C2)cc1OC 4197110 WVRCLDWKEJPKFN-KRWDZBQOSA-N 443.521 3.588 0 50 IHAA COc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2OC)c(OC)c1 8432217 GYHPUEIGMMJWDZ-UHFFFAOYSA-N 448.541 3.812 0 50 IHAA O=C(NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)c1cc[n+]([O-])cc1 12005080 CABOFJFSONLXQK-IBGZPJMESA-N 430.382 3.619 0 50 IHAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 12382138 MPZONDYNWUDGDA-ACSPXDACSA-N 444.915 3.735 0 50 IHAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCCN1CCCC1=O 16347098 GCVMFZAFEQVFFX-UHFFFAOYSA-N 431.583 3.891 0 50 IHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccccc1Cl)CC2 20454921 VRVZJJVBVVSONK-SFHVURJKSA-N 437.975 3.800 0 50 IHAA Cc1cnc(-n2ncc(C(=O)N3CCN(C(C)C)CC3)c2C2CC2)nc1-c1cccs1 55166690 CEFKIZQFNBRNTM-UHFFFAOYSA-N 436.585 3.743 0 50 IHAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(C(=O)Cc3ccc(F)cc3Cl)C2)CC1 67920594 NUGIZXXHGPZVQO-KRWDZBQOSA-N 437.987 3.593 0 50 IHAA CN1C(=O)CC[C@H](C(=O)NCC2(c3cccc(Cl)c3)CCCC2)[C@@H]1c1cnn(C)c1 170627121 AKXBIOIPDSJHIC-FPOVZHCZSA-N 428.964 3.611 0 50 IHAA C[C@@H]1CN(Cc2cccc(CNC(=O)C3(Cc4cccc(F)c4)CCOCC3)c2)CCO1 432904352 XSBYQHLJBQIRPU-HXUWFJFHSA-N 440.559 3.702 0 50 IHAA C[C@H](NC(=O)Nc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1)c1ccc(F)cc1 1875261108 FTYIJDGHGZQMQG-HNNXBMFYSA-N 444.511 3.556 0 50 IHAA O=C(N=c1cc([C@@H]2C[C@H]3CC[C@H]2C3)[nH][nH]1)C1CCN(c2ccc3cccc(O)c3n2)CC1 1875264712 OSNQUJMSDROWPZ-ZYSHUDEJSA-N 431.540 3.844 0 50 IHAA Cc1cc(F)ccc1[C@H]1C(=O)NCCN1C(=O)Nc1cc(N(C)C)cc(C(F)(F)F)c1 2325862176 LTXRCYPELJYQOB-SFHVURJKSA-N 438.425 3.924 0 50 IHAA Cn1c(=O)c2c(nc(SCc3ccc(F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 634907 QBGQEIWVXPYYQC-UHFFFAOYSA-N 444.919 3.567 0 50 IHAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccccc1Cl 1143662 YXJSDHPBDCRZBT-UHFFFAOYSA-N 436.961 3.646 0 50 IHAA O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccc(C(F)(F)F)cc1 2532637 APQVKVLJOAOWCE-UHFFFAOYSA-N 426.192 3.817 0 50 IHAA Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Br 2730607 KOHZUSXXFAKWCR-UHFFFAOYSA-N 430.335 3.842 0 50 IHAA CCN(Cc1cnc(N2CCOCC2)s1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 11879264 VXCBPMAKFILNEV-NRFANRHFSA-N 446.636 3.895 0 50 IHAA COc1ccc(Cc2noc(CN3CCC(N4CCc5ccccc5C4)CC3)n2)cc1OC 12049773 AWPUOMHEWVMOLM-UHFFFAOYSA-N 448.567 3.700 0 50 IHAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2ccccc2C(=O)OC)CC1 12054193 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IHAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1C 101229935 KJQNDTHWFBSZHD-PTRHGPIFSA-N 431.488 3.879 0 50 IHAA Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc5cc[nH]c5c4)ccn3n2)c(C)c1 169775767 ITWLUCGQQIBJGG-UHFFFAOYSA-N 425.492 3.691 0 50 IHAA CCOC(=O)[C@@H](NC(=O)c1cnn(C(C)(C)C)c1)c1c(C)nn(Cc2ccccc2)c1C 170614382 NVBYRMKXCVJIMG-NRFANRHFSA-N 437.544 3.534 0 50 IHAA C=CC(=O)N1CCN(C(=O)CNc2cc(-c3ccccc3Cl)c(Cl)cc2OC)CC1 222768820 ZJWLFLPGQCYBSE-UHFFFAOYSA-N 448.350 3.938 0 50 IHAA C[C@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)c1cc(F)ccc1-n1cccn1 475535950 ZGOUYAWGMMYJBO-QGZVFWFLSA-N 435.503 3.759 0 50 IHAA O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1cccc(C(=O)NC[C@@H]2[C@@H]3Cc4ccccc4[C@@H]23)n1 488704599 RNQLRSCPVMYOAQ-JDEZSJHZSA-N 449.554 3.713 0 50 IHAA O=C1C[C@@H](CNc2cncc(SCc3ccccc3)n2)CN1CCOC1CCCC1 1875258334 NHKPCBIGTZJJGH-IBGZPJMESA-N 426.586 3.989 0 50 IHAA COc1ccc(-c2nc(CCNC(=O)[C@H](C)Cn3nc(C(F)(F)F)cc3C)co2)cc1 1875316533 XVNTXPURFVSBNP-CYBMUJFWSA-N 436.434 3.869 0 50 IHAA Cc1cc(NS(=O)(=O)c2cc(Cl)cc(Br)c2)n(-c2ccccn2)n1 2325842078 NLVAVTUVSLYQSE-UHFFFAOYSA-N 427.711 3.792 0 50 IHAA COc1cc(-n2nnnc2SCC(=O)Nc2cc(C)cc(C)c2)c(OC)cc1Cl 679241 OHOCYFREAVYLQX-UHFFFAOYSA-N 433.921 3.681 0 50 IHAA O=S(=O)(Nc1ccc(I)cc1)c1ccc(Br)cc1 682192 JSGNHNGTPIRCJM-UHFFFAOYSA-N 438.084 3.855 0 50 IHAA CCn1cc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccc(C)nc21 778722 JAHBLKSOSSORJX-UHFFFAOYSA-N 433.386 3.539 0 50 IHAA COc1cccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 8767015 UPTKTRUCQNJEQM-IAGOWNOFSA-N 427.309 3.614 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(Cc2ccco2)c2c1CCC2 8860341 RKWDCVZJRZTTPE-UHFFFAOYSA-N 445.928 3.766 0 50 IHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 10013794 OJDXZIDWYXFLPZ-UHFFFAOYSA-N 428.941 3.847 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cc(C)oc2C)CC1)c1ccccc1 12090441 JWJGUHAVRFDKJH-QFIPXVFZSA-N 436.512 3.896 0 50 IHAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccc(C)o4)n3)c2C2CC2)C1 12192499 CWSXRKORCXLCDX-GOSISDBHSA-N 434.544 3.664 0 50 IHAA COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccccn3)n1N)oc1ccccc12 13752163 BTWDAFMQHPMAOA-UHFFFAOYSA-N 446.492 3.693 0 50 IHAA Cn1c(CCNC(=O)C2(c3ccccc3)CCCCC2)nnc1SC[C@H]1CCCO1 14980355 OVJURDNBLOMXSA-LJQANCHMSA-N 428.602 3.647 0 50 IHAA O=C1CCC(=O)N1CCOc1ccc(CN(C(=O)c2cccc(Cl)c2)C2CC2)cc1 14991023 PPFGUOFATWRJKE-UHFFFAOYSA-N 426.900 3.673 0 50 IHAA CC[C@H](C)n1cc(C(=O)NCc2cccc(F)c2)c(=O)c(C(=O)N2CCCCCC2)c1 15001459 YDEJMDFDAGDNNB-KRWDZBQOSA-N 427.520 3.905 0 50 IHAA O=C(CCS[C@@H]1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 16474344 FSFSHPBONCXJNS-MRXNPFEDSA-N 433.327 3.843 0 50 IHAA O=C(Cc1ccc2c(c1)OCO2)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 19852880 KPZTXHMMFMZCHP-VWLOTQADSA-N 448.494 3.849 0 50 IHAA CCOC(=O)c1n[nH]cc1CN(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 20905898 UUXGYHVIAJVYQC-NRFANRHFSA-N 445.652 3.529 0 50 IHAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 226873142 OSVXOABBDNRLRR-RBZQAINGSA-N 444.487 3.838 0 50 IHAA CC1=C(C(=O)O[C@@H]2CCC[C@H]2C)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 239174372 PXOBGQLVURFQNO-KRVQHAQSSA-N 437.290 3.538 0 50 IHAA CC(C)(C)OC(=O)N[C@H](c1ccccc1)c1noc([C@H]2COCCN2C2CCCC2)n1 239782356 CNXUGKKHGCDSHS-RTBURBONSA-N 428.533 4.000 0 50 IHAA FC(F)(F)c1nc(N2CCO[C@@H](c3cccc(Br)c3)C2)c2nc[nH]c2n1 302891305 PONFTJZMFHCTPL-LLVKDONJSA-N 428.212 3.712 0 50 IHAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)NCCN1CCCOCC1 438688482 VXOTVIYYVYEPLV-UHFFFAOYSA-N 432.362 3.635 0 50 IHAA O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1C[C@@H](c2ccccc2)c2ccccc21 767144545 GIHPEMBYRVRNCG-IDISGSTGSA-N 437.499 3.559 0 50 IHAA O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1C[C@@H](c2ccccc2)c2ccccc21 767144553 GIHPEMBYRVRNCG-KDYSTLNUSA-N 437.499 3.559 0 50 IHAA COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC(Sc2cccc(C)c2)CC1 1506421884 NBBVEGXJZGQKFH-UHFFFAOYSA-N 435.567 3.576 0 50 IHAA OC[C@@]1(O)CCOC2(CCN(Cc3ccccc3OCc3c(F)cccc3Cl)CC2)C1 1704314053 WFKRSMNWBIQXQR-HSZRJFAPSA-N 449.950 3.927 0 50 IHAA COc1cc(-c2nc(-c3ccc4c(c3)OCCO4)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526505 JXXWNHRLDWMGIH-UHFFFAOYSA-N 448.431 3.863 0 50 IHAA O=C(O)c1n[nH]cc1CN1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857688912 HFLLNJGBWOSYBF-NRFANRHFSA-N 426.561 3.570 0 50 IHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 1215585 VHDKCRMSYNDFNY-UHFFFAOYSA-N 438.505 3.616 0 50 IHAA CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12 1548888 GRAJFFFXJYFVOC-UHFFFAOYSA-N 438.480 3.764 0 50 IHAA in-vitro CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1ccc(OCc2ccccc2)cc1 2886221 SCEJZGFQTHGARU-UHFFFAOYSA-N 430.570 3.871 0 50 IHAA COc1cc(C[C@]2(CCC(=O)NCc3ccc4ncccc4c3)CCC(=O)N2)ccc1F 11790797 KKEHFBHGGXFEGH-VWLOTQADSA-N 435.499 3.670 0 50 IHAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2cn3ccsc3n2)Cc2ccccc2O1 12246515 APVXDVKHLFWVHU-QFIPXVFZSA-N 448.548 3.770 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)c2cc(-c3cccn3C)n[nH]2)C1 12316645 VUNLTNCWUGZSPO-VWLOTQADSA-N 434.540 3.752 0 50 IHAA Cc1cc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)c2ccc(F)cc2n1 12714071 NXOGTBCMENIEPC-OAHLLOKOSA-N 447.557 3.575 0 50 IHAA COc1ccc(CN(C)CCN2CCCCC2)cc1OC[C@H](O)CN1CCCCCCC1 19227670 BYULNGMJTMXUNP-XMMPIXPASA-N 447.664 3.619 0 50 IHAA COc1ccc(CN2CCN(Cc3cc(O)c4ccccc4n3)C[C@@H]2CCO)c(C)c1C 20916128 YYGFLIPPKVQDFV-QFIPXVFZSA-N 435.568 3.635 0 50 IHAA Cc1cnc(Br)cc1NC(=O)Cc1cc2c(cc1Br)OCCO2 170600390 ZOACNRZHTANTDU-UHFFFAOYSA-N 442.107 3.867 0 50 IHAA O=C(NCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1Cl 170623600 NBNCPOWRISKYSW-UHFFFAOYSA-N 438.330 3.597 0 50 IHAA CCC(=O)c1ccc(NC[C@H](c2ccc(OC)cc2)N2CCCCC2)c(S(N)(=O)=O)c1 225536570 YPRDJLCJWIZMBJ-OAQYLSRUSA-N 445.585 3.574 0 50 IHAA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CN(C(=O)c1ccccc1Cl)c1ccccc1 239175811 QQWSKVWZFKXLED-OCGZXGEUSA-N 432.907 3.997 0 50 IHAA CC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 239433048 XDPGTKANCXDRFI-BECHRVIWSA-N 426.472 3.699 0 50 IHAA C[C@H](CO)[C@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccc(Br)cc1 241124159 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COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)c2cc(C)nn2C)C3)cc1 12123681 WIQDIWIXUBJYAT-SFHVURJKSA-N 439.899 3.569 0 50 IHAA O=C(NC[C@@H]1Cc2cc(F)cc(-c3cccnc3)c2O1)c1cccc(Cn2cccn2)c1 12510829 DQHBUQDQBDWOIG-QFIPXVFZSA-N 428.467 3.866 0 50 IHAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N(C)CCc4ccccn4)c3C3CC3)n2)o1 14983841 SBWKGLIIKYFKHA-UHFFFAOYSA-N 428.496 3.818 0 50 IHAA CCc1cc(C(=O)NC[C@@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)n(C)n1 14995505 MFJICXKFZIKDPQ-HNNXBMFYSA-N 443.960 3.548 0 50 IHAA Cc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1Cl 169757822 RSWNHISZAVLKCL-IBGZPJMESA-N 446.290 3.818 0 50 IHAA CSCC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247554456 WXIDZAJCTGYTRL-NJDAHSKKSA-N 443.613 3.912 0 50 IHAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O 252506586 WBEIBLAEUZKUHK-PGRDOPGGSA-N 449.551 3.941 0 50 IHAA CC(C)c1ccc2c(Cl)c(C(=O)NC3CCN(CCS(C)(=O)=O)CC3)sc2c1 732658958 OCLYFGYKDUZTEH-UHFFFAOYSA-N 443.034 3.917 0 50 IHAA O=C(NCC1(Cc2nnc3ccccn23)CCCCC1)c1n[nH]c2c1COc1ccccc1-2 888105596 WNTNRTWEFMINJU-UHFFFAOYSA-N 442.523 3.935 0 50 IHAA CCN1CCC[C@@]2(CCCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n[nH]4)o3)C2)C1 952982206 VWFUGHCALFZDKO-GOSISDBHSA-N 446.495 3.575 0 50 IHAA CC(C)(Cn1nc(-c2nccs2)nc1[C@@H]1C[C@H]2C[C@@H]1C[C@H]2O)NC(=O)OC(C)(C)C 1875348411 PVEBZRYITWAAMV-KBUPBQIOSA-N 433.578 3.579 0 50 IHAA O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 665735 CEIDHFSEEGVCCF-UHFFFAOYSA-N 441.328 3.834 0 50 IHAA aggregator COc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 816998 IHTNBYUANPNLLK-UHFFFAOYSA-N 440.521 3.846 0 50 IHAA C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 1128206 VXRJXEOGDPNYEK-LBPRGKRZSA-N 447.923 3.829 0 50 IHAA Cc1cc(I)ccc1NC(=S)NC(=O)COc1ccccc1C 1161476 ZNLYVNUTJFCDJT-UHFFFAOYSA-N 440.306 3.800 0 50 IHAA CN1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 6174029 KUYBIRBICYKWAX-UHFFFAOYSA-N 435.908 3.719 0 50 IHAA CC(=O)c1ccc(-c2nnc(CCC(=O)N(Cc3ccncc3)C[C@@H]3CCCO3)o2)s1 11873850 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CCc1cccc(CC)c1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 1145743 SVIADHBNFUBMFF-UHFFFAOYSA-N 439.375 3.979 0 50 IHAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccnc4)n3N)ccc21 9190854 TXYHOSXKLSLPLA-UHFFFAOYSA-N 443.536 3.913 0 50 IHAA O=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2 11839362 IPSYOGJNOVLZEC-VWLOTQADSA-N 430.504 3.824 0 50 IHAA O=C(/C=C/c1ccccn1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12460208 NZQAOCZAKUJUQD-GHUXWVSLSA-N 445.607 3.982 0 50 IHAA CCOc1ccccc1CNCc1cc(NC(=O)c2ccccn2)cc(C(=O)N(C)C)c1 14987065 YARMAPUIYFJJJB-UHFFFAOYSA-N 432.524 3.724 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 15070651 HOLIFMBWQJRIOA-DEOSSOPVSA-N 445.462 3.764 0 50 IHAA Cc1cccc(NC(=O)N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1 19743940 FYHNUJZFJUWNJX-OAQYLSRUSA-N 435.572 3.763 0 50 IHAA CCC(=O)[C@H]1CCCN(Cc2cnc(S(=O)(=O)CC)n2CCCc2ccccc2)C1 55119936 XITJOIFERHRHGM-FQEVSTJZSA-N 431.602 3.501 0 50 IHAA CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)n1 170623165 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LZDVQRIABQJMKO-UHFFFAOYSA-N 443.706 3.936 0 50 IHAA O=C(Nc1ccccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1 1212105 SMHCMGOSNUOMIT-JOCHJYFZSA-N 427.460 3.846 0 50 IHAA O=C(COc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1)N1CCCCC1 2211560 ZQLRGLXUFGYWGU-UHFFFAOYSA-N 432.524 3.525 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccccc2)cc1 3004525 SEGJVKHQSZYRBO-IBGZPJMESA-N 438.549 3.764 0 50 IHAA CCCCOc1ccc(OCCNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)cc1 8869580 MSFQXDWPOUPKEM-JOCHJYFZSA-N 444.597 3.912 0 50 IHAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1 13949217 IAXIVAWACQTDAH-IAGOWNOFSA-N 436.599 3.771 0 50 IHAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(O)c(Cl)c1)CC2 14531549 IXAMXFLQBHHDTH-UHFFFAOYSA-N 427.932 3.517 0 50 IHAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(CCCc1ccccc1)C2 14533616 QRHXNSRMSCHBGP-UHFFFAOYSA-N 449.624 3.774 0 50 IHAA CCOc1ccc(N2C(=O)C[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 19313441 XACHLAROTHMEPQ-FQEVSTJZSA-N 447.457 3.558 0 50 IHAA C[C@@H](C1CC1)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(-n2cnnn2)c1 170609179 WKLHCYYOGKEDPY-ZDUSSCGKSA-N 437.447 3.675 0 50 IHAA COC(=O)C1(N2C[C@@H](c3cc(F)cc(F)c3)N(C(=O)OC(C)(C)C)CC2=O)CCCC1 214469972 WKEPYHBEQGCEFL-KRWDZBQOSA-N 438.471 3.571 0 50 IHAA CCn1ccnc1CN(C(=O)[C@H](C)SC)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 225669091 VOXYCENVNWSPLO-IRXDYDNUSA-N 436.622 3.773 0 50 IHAA Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)cnn1-c1cccc(C(F)(F)F)c1 237752673 VWNPAENLHXUCCV-IBGZPJMESA-N 429.398 3.851 0 50 IHAA CN(Cc1ncc(-c2cccc(Br)c2)o1)[C@@H]1CCCC[C@H]1S(C)(=O)=O 252675847 VGPMBGLFJOPDLY-NVXWUHKLSA-N 427.364 3.892 0 50 IHAA CSc1ccccc1C(=O)N1CCOc2ccc(CN3CCCC[C@H]3CO)cc2C1 299765384 GDBGTWXKLKFVQK-FQEVSTJZSA-N 426.582 3.790 0 50 IHAA O=C(Cc1ccc(C(F)F)cc1)NCC1=CCN(c2nc(C(F)(F)F)ns2)CC1 1875336661 DUCVOLWDVGGJMU-UHFFFAOYSA-N 432.418 3.990 0 50 IHAA COc1ccc(-c2n[nH]cc2C(=O)NCCc2ccc(OC)c(Br)c2)cc1 2325822660 HIUJYCQDYUDRML-UHFFFAOYSA-N 430.302 3.829 0 50 IHAA COc1cccc2c1NC(=O)C[C@H]2C(=O)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 2356144110 JNHNHNSIWMGAGT-LJQANCHMSA-N 445.519 3.693 0 50 IHAA O=C1c2sc3nnc(-c4ccccc4)c(=O)n3c2C(=O)N1c1cccc(Cl)c1Cl 946912 GJYXPCZBNXTIGB-UHFFFAOYSA-N 443.271 3.925 0 50 IHAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Br)cc2)ccc1O 984876 FCUKADKOILOYTH-GOSISDBHSA-N 446.301 3.820 0 50 IHAA COC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(OC)cc3)cc2oc1=O 1117336 ZNJHQLWIZOQIER-UHFFFAOYSA-N 430.840 3.741 0 50 IHAA CCOc1ccccc1C1C(C(=O)OC)=CN(Cc2ccc(OC)cc2)C=C1C(=O)OC 1142030 VRTNKMVRIGJSJU-UHFFFAOYSA-N 437.492 3.807 0 50 IHAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)N1CCOCC1 1148358 AHMPVQKUPHFBFA-UHFFFAOYSA-N 432.908 3.678 0 50 IHAA COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2C1=O 1154047 NFPIOCJYQDSDSB-UHFFFAOYSA-N 433.391 3.675 0 50 IHAA COc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc(OC(C)=O)c1)C2=O 1188822 AGXARSFRJGXOFS-UHFFFAOYSA-N 430.416 3.673 0 50 IHAA CC[C@H](NC(=O)C1CCN(C2CCN(Cc3cccc(C)n3)CC2)CC1)c1ccncc1 12434446 IHUPPXZGGBSHCN-VWLOTQADSA-N 435.616 3.729 0 50 IHAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1c(F)cccc1Cl)CC2 14752155 XVDGYIRZVRZQKE-UHFFFAOYSA-N 429.923 3.950 0 50 IHAA Cc1ccc(C(=O)N(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]2CCCO2)cc1 14987062 DMNDAVCQYQYQRM-RUZDIDTESA-N 438.568 3.527 0 50 IHAA COc1cc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc(OC)c1O 22077909 VPDRKCLGIJXKKB-HSZRJFAPSA-N 445.523 3.915 0 50 IHAA Cc1nnc2ccc(N3CCC[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn12 32088284 GREIOMIDFSXYGX-LBPRGKRZSA-N 438.841 3.960 0 50 IHAA O=C(Nc1ccc(F)c(F)c1)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760265 YQANJKCQDJFAKU-UHFFFAOYSA-N 434.446 3.954 0 50 IHAA c1ccc(C[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 170156626 QRDHEUGWMQEUHW-UHFFFAOYSA-N 441.162 3.939 0 50 IHAA C[C@H](NC(=O)[C@H]1[C@@H]2C(=O)N(CC(F)(F)F)C(=O)[C@@H]2C=C[C@H]1C)c1ccc(Cl)cc1 239637055 BIOLLDCAYLHMMT-LZYVBGRKSA-N 428.838 3.503 0 50 IHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)c5ccccc5)CC4)c3CO2)cc1 263615838 FKXHHRFWQGASGM-HSZRJFAPSA-N 445.519 3.898 0 50 IHAA Cc1nc(C(=O)N2CCSC[C@@H]2C(=O)OC(C)(C)C)nn1-c1ccccc1C(C)C 474658638 OFIYLRUDFJGTBL-GOSISDBHSA-N 430.574 3.598 0 50 IHAA Cc1ccc(N(CC(=O)NCC[C@H](c2ccccc2)c2ccco2)S(C)(=O)=O)cc1 670469975 BLBVHJXLJZNLSV-OAQYLSRUSA-N 426.538 3.692 0 50 IHAA NC(=O)NC[C@H]1CCCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)C1 1875254552 ICQJQHNLABPNQM-QZMUEMGWSA-N 443.551 3.519 0 50 IHAA C[C@H](CC1CCCC1)C(=O)N1CCC[S@@](=O)(=NC(=O)c2cccc3c2OCC3)CC1 2332238570 CYTHUPRQMSSOJN-ZQHDKMAOSA-N 432.586 3.678 0 50 IHAA COc1ccccc1OCc1cccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c1 652674 ODFFRTJGTIZZOO-FQEVSTJZSA-N 426.366 3.695 0 50 IHAA Cn1cc(Br)c(C(=O)Nc2c(F)c(F)c(Br)c(F)c2F)n1 2778490 QWSNBKQRAWMMOY-UHFFFAOYSA-N 430.981 3.754 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccccc1Cl 2858133 LSUMTQGIBKLQFO-UHFFFAOYSA-N 435.702 3.646 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8440828 IRCOATLRBMKZPF-QIPHDZALSA-N 444.965 3.513 0 50 IHAA COCCN(Cc1cnc(N(C)C)s1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11879293 LNPXDUNWPGZTPK-LJQANCHMSA-N 428.646 3.537 0 50 IHAA CC(C)CCn1c(CN2CCCC[C@@H]2CCn2cccn2)cnc1S(=O)(=O)C(C)C 11935914 YGPBZPSMRSGOHA-HXUWFJFHSA-N 435.638 3.753 0 50 IHAA Cc1ccn2cc(CN3C(=O)CC[C@H]3CCNCc3cc4c(cc3Cl)OCO4)nc2c1 12151228 UCBSNDRCKQXINL-SFHVURJKSA-N 440.931 3.696 0 50 IHAA CC(=O)Nc1cc(C(=O)N(C)Cc2cccs2)cc2ncn(CCc3ccccn3)c12 12245284 IADHWJWVUOUSOV-UHFFFAOYSA-N 433.537 3.966 0 50 IHAA Cc1ccc2nc(CN3CCC(Oc4cccnc4)CC3)nc(N3CCSCC3)c2c1 12248016 ALRMRISYQTZNKH-UHFFFAOYSA-N 435.597 3.930 0 50 IHAA CCCN(C[C@@H]1CCCO1)C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 12281642 QSBYROYZBZLLER-QFIPXVFZSA-N 433.512 3.551 0 50 IHAA O=C(c1ccccc1OC1CCN(Cc2ccc(OCCO)cc2)CC1)N1CCCCC1 12372805 QDNVLYPIMNHIQJ-UHFFFAOYSA-N 438.568 3.727 0 50 IHAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(=O)[nH]cnc32)cc1 12462122 NPGUTJIIJKEPJT-UHFFFAOYSA-N 425.901 3.801 0 50 IHAA biogenic,in-vitro Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)C2 14543152 XLRPJJGLDYVFTE-UHFFFAOYSA-N 449.558 3.875 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2cccc(F)c2)C1 14958458 RYDHEAXFQMDPTG-HXUWFJFHSA-N 427.564 3.750 0 50 IHAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(SC)cc2)c1 16426035 IMYPPROJCAQXLB-LJQANCHMSA-N 429.567 3.857 0 50 IHAA COC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc2c1CCCC2 17097654 AEQILXYDJXCBKW-UHFFFAOYSA-N 431.583 3.638 0 50 IHAA O=C(/C=C/c1ccco1)N1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 23337436 LEBVILMWXYURMS-BWSGXRDBSA-N 435.568 3.656 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3ccnc4ccc(C)cc34)C2)CC1 55225713 MZACRUMRLLLMJX-OAQYLSRUSA-N 444.579 3.979 0 50 IHAA CCCCCn1c(=O)c(C(=O)Nc2nc(CC(=O)OCC)cs2)c(O)c2ccccc21 100564262 KXASKXHCRYRFJJ-UHFFFAOYSA-N 443.525 3.712 0 50 IHAA CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2ccccc2C(C)C)C2=C1C(=O)OC2 169758197 PATZAPASHDMPMT-QHCPKHFHSA-N 449.507 3.725 0 50 IHAA COC(=O)c1ccc(/C=C/C(=O)N[C@@H](c2ccc(Br)cc2)[C@H](C)CO)cc1 225644403 LMGOWWCBXSPAQF-AJUZLWOVSA-N 432.314 3.735 0 50 IHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 238937266 UVAZWQPBCIEZCG-DNVJHFABSA-N 446.434 3.802 0 50 IHAA O=C(Nc1ccccc1F)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 263618502 UCSYZGRZPYKRHO-JOCHJYFZSA-N 448.498 3.785 0 50 IHAA CN1CCN(Cc2ccc3c(c2)CN(C(=O)c2cccnc2)CCO3)[C@@H](c2ccccc2)C1 299794540 JTQTVMZJMLXKLV-RUZDIDTESA-N 442.563 3.605 0 50 IHAA C=CC(=O)N[C@H]1CCCO[C@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1 1875383316 ORLIGENCSZBUTM-AVRDEDQJSA-N 443.931 3.697 0 50 IHAA NC1CCN(c2ccccc2C(=O)N2CCc3c(ccc(Br)c3F)C2)CC1 2325828989 XJFITHGQUUZLNP-UHFFFAOYSA-N 432.337 3.714 0 50 IHAA COc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1 655151 KLDNFULUCDENPG-UHFFFAOYSA-N 438.549 3.690 0 50 IHAA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc(OC)c1OC 2502853 GHQBJWWIMAZMHI-LJQANCHMSA-N 448.541 3.562 0 50 IHAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1c(C)n[nH]c1C 2804614 YSDBFIOFEZZZLH-UHFFFAOYSA-N 427.452 3.708 0 50 IHAA Cc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1 6244995 WWBKJBPNXYJCJO-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA Cc1cc(=O)c(C(=O)NCc2ccon2)c2n1-c1ccccc1S[C@@H](c1ccccn1)C2 12079009 NAOHHJXQPULKMO-JOCHJYFZSA-N 444.516 3.848 0 50 IHAA CN1C(=O)/C(=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)c2ccccc21 13208714 KAEILQRPOWMMOY-ATJXCDBQSA-N 435.508 3.984 0 50 IHAA O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 13679981 MAKMQGKJURAJEN-RUZDIDTESA-N 433.596 3.679 0 50 IHAA in-vitro CC(C)CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14745798 GPLGEQSXXOCJSF-UHFFFAOYSA-N 434.584 3.969 0 50 IHAA CSC[C@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2Cc1ccccc1 14749043 RSBYVUJTLMYZFH-IBGZPJMESA-N 438.597 3.632 0 50 IHAA CC(C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25691588 GLTFEOBFYYHUIV-FGZHOGPDSA-N 438.524 3.672 0 50 IHAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccccc2Cl)CN1Cc1ccccc1 32587285 JOIULDMDRPMRNN-UPVQGACJSA-N 434.971 3.784 0 50 IHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1Cc1ccc(C(C)C)cc1 64157758 OHHYHDZPNYKZAT-VWNXMTODSA-N 446.551 3.542 0 50 IHAA CC(C)c1cccc(NC(=O)CN2C(=O)N[C@H](c3ccccc3Cl)C3=C2COC3=O)c1 169758063 LJLJNLNKBRLEDM-OAQYLSRUSA-N 439.899 3.979 0 50 IHAA CN(C)CCNC[C@@H](O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 239309249 HJMXAOVPXYXKMS-ATIYNZHBSA-N 438.660 3.894 0 50 IHAA CCn1cc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(=O)c2ccc(C)nc21 241869097 SUJVYXLEROJSQA-OXFYSEKESA-N 428.529 3.886 0 50 IHAA O=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@H]13)O2 247436645 VYTHPKMZKZLIDA-IWQHBPENSA-N 429.394 3.735 0 50 IHAA CCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)[C@H](C)n1ccc2ccccc2c1=O 469895190 BBFNXEBEMPLRCA-UGKGYDQZSA-N 433.552 3.781 0 50 IHAA Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@@H]1CC(C)(C)Oc2cc(F)ccc21 484873913 BNXCMDNCCNVDIV-LJQANCHMSA-N 432.517 3.706 0 50 IHAA NC(=O)c1ccc2[nH]cc(C3CCN(C(=O)/C=C/c4ccc(-n5ccnc5)cc4)CC3)c2c1 1875260470 CQMUBKJIWBGFNG-FPYGCLRLSA-N 439.519 3.872 0 50 IHAA COC(=O)N(C)CCCc1nc(-c2ccc(N3CCCC3)cc2)nn1[C@@H]1CCCOC1 1875340446 BDRIBTWXXRGZDI-HXUWFJFHSA-N 427.549 3.528 0 50 IHAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)c(Cl)cc1O 679486 LHEUWCGADKJQMU-LJQANCHMSA-N 431.945 3.554 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 783919 VCANGHRCPOKMBS-UHFFFAOYSA-N 442.459 3.753 0 50 IHAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@@H](c2cccc(Br)c2)NC(=O)N1 844414 OTVUPJMAODWPOW-LLVKDONJSA-N 442.524 3.990 0 50 IHAA Cc1ccc(CN(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1 920762 ABLDZKMSNTVXHG-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 1127181 LGRORFUOMVHJBO-UHFFFAOYSA-N 438.505 3.859 0 50 IHAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)CCC1=O 2259093 CINBBWWRBJIWLC-UHFFFAOYSA-N 434.564 3.945 0 50 IHAA Cc1ccc(N([C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1C 2883148 IOLGOLFCDMSUEG-FQEVSTJZSA-N 428.598 3.939 0 50 IHAA CCOc1cc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc(OCC)c1OCC 2998320 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COc1ccc(CCN2C(=O)C[C@H](Cc3ccc(Br)cc3)C2=O)cc1OC 100702212 CJXMDWMCQOPZLZ-INIZCTEOSA-N 432.314 3.627 0 50 IHAA COc1ccc(OC)c(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 248130983 KFBNDKHZJHBIAG-RXPJDYQZSA-N 444.487 3.514 0 50 IHAA CC[C@H]1NC(=O)N(c2cccc(NC(=O)N3CCCN(Cc4ccccc4)C[C@@H]3C)c2)C1=O 253424937 MOGROSRKMWZGFN-PGRDOPGGSA-N 449.555 3.650 0 50 IHAA O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O 888088783 RERIIFWCTLPTKT-TUSQITKMSA-N 431.580 3.634 0 50 IHAA COC(=O)[C@@](C)(c1ccccn1)N(C)C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 1875256727 HPDCEUPJZDBXBJ-OAQYLSRUSA-N 446.429 3.755 0 50 IHAA Cc1ccc(N2C(=O)CN(c3ccc(C(C)(C)C)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 1875265437 RQZUGVMZJIVAKX-VXKWHMMOSA-N 426.582 3.620 0 50 IHAA COc1ccc([C@@H](C)Nc2cccc(CN3CCOC3=O)c2)cc1CN1CCOCC1 2325726206 ZYKSMTOTZZMRRW-GOSISDBHSA-N 425.529 3.653 0 50 IHAA Cn1ncc(C(=O)NC[C@H]2CCCCN(C(=O)OC(C)(C)C)C2)c1Cc1ccccc1 2325825306 LUVYXENPLWQSOD-LJQANCHMSA-N 426.561 3.778 0 50 IHAA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N[C@H](C)c1ccccc1 794514 UYUSRJDTGMGXEX-QGZVFWFLSA-N 433.533 3.948 0 50 IHAA O=S(=O)(c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1)N1CCCCCC1 1056456 FXGWPHKZUPDZFL-UHFFFAOYSA-N 433.555 3.789 0 50 IHAA O=C(CCn1cc(Br)cn1)Nc1c(F)c(F)c(Br)c(F)c1F 2780240 QLBFCGMHNKTQOD-UHFFFAOYSA-N 445.008 3.993 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)sc2c1CCCC2 6385919 NJTZHHCYTYXFOK-UHFFFAOYSA-N 443.550 3.771 0 50 IHAA CN(CCC12CC3CC(CC(C3)C1)C2)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C)C1=O 11998196 KNEVWWNDAVKKLB-ZMCQLTRBSA-N 440.559 3.907 0 50 IHAA COCCN(Cc1ccc(OC)c(O)c1)CC1CCN(Cc2ccccc2OC)CC1 12304026 NDVKWDNVCCOBTD-UHFFFAOYSA-N 428.573 3.770 0 50 IHAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)C3CCOCC3)CC2)c(Cl)c1 12705434 VURFXLDLKBBXIQ-UHFFFAOYSA-N 434.964 3.809 0 50 IHAA COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 17100257 DAWPUDBSOLAEMD-GHMZBOCLSA-N 436.511 3.678 0 50 IHAA O=C(O)c1cccnc1S[C@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 19878620 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Cc1nccn1CCC(=O)N(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 12446318 BCKHOOZSWUMLOM-HSZRJFAPSA-N 429.653 3.551 0 50 IHAA COc1cc(C(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc(OC)c1OC 169754855 OXIUUYDFSSRLRZ-UHFFFAOYSA-N 437.496 3.857 0 50 IHAA CCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1F)c1c(C)nn(Cc2ccccc2)c1C 170597423 WLWMXZMEUAELNP-NRFANRHFSA-N 427.451 3.861 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1ccccc1[S@](C)=O 225246271 PPRYZZXXSPCNCJ-HJWYETAXSA-N 434.583 3.548 0 50 IHAA O=S(=O)(NCc1nccn1-c1ccccc1)c1ccc(Br)cc1Cl 239619495 BFADQULNHFYSJA-UHFFFAOYSA-N 426.723 3.767 0 50 IHAA O=C(Nc1cc(Br)cnc1OCC(F)(F)F)c1ccc2c(c1)OCCO2 303585074 QFXAMPQEFCYCBZ-UHFFFAOYSA-N 433.180 3.809 0 50 IHAA CCS(=O)(=O)NCc1ccc(C(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)cc1 741677795 GVDCNRJKMZUKHW-UHFFFAOYSA-N 425.554 3.627 0 50 IHAA Cc1nc(C)c(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)o1 1857697160 YCUXERPCDXEMQD-OAQYLSRUSA-N 439.556 3.920 0 50 IHAA Cn1cc(C[N@@]2C[C@H]2COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cn1 1875385144 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Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)sc1-c1ccccc1 16400646 FMQYVQWSWRIXFB-UHFFFAOYSA-N 442.562 3.997 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@H](NCc1cccc(F)c1F)CC3 20993330 OYCONBBVDUWTDO-MRXNPFEDSA-N 438.503 3.827 0 50 IHAA O=S(=O)(Nc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(OC2CCCC2)cc1 170609129 YTXJIHUUAAYBFV-UHFFFAOYSA-N 429.454 3.588 0 50 IHAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1nc(-c2cccc(F)c2)no1 225612676 TVNXOWAULKEXQH-SFHVURJKSA-N 430.867 3.600 0 50 IHAA COc1ccc2ccccc2c1[C@@H]1NC(=O)N[C@](O)(C(F)(F)F)[C@H]1C(=O)c1ccccc1 245245211 CAPYRYAACVZIHP-XQBPLPMBSA-N 444.409 3.952 0 50 IHAA O=C(Cc1cc(Cl)c2c(c1)OCCO2)N[C@@H]1C(=O)Nc2c1ccc(Cl)c2Cl 253395266 RVANFVFOQJVRHU-INIZCTEOSA-N 427.671 3.770 0 50 IHAA Cc1nc(N2CCC[C@@H]2C(=O)N2CCC([C@H](O)c3cccs3)CC2)nc2ccccc12 299795618 MJIVFYADIDWFCQ-IRLDBZIGSA-N 436.581 3.941 0 50 IHAA O=C(O)[C@@H]1c2ccccc2CCN1C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 431461942 WWXKPDZZQPUYED-NRFANRHFSA-N 448.548 3.507 0 50 IHAA NC(=O)CN1CCC[C@@H](C(=O)N2CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC2)C1 952986555 LVLLIBDEQFXFPN-OAQYLSRUSA-N 444.579 3.738 0 50 IHAA Cc1noc(C)c1-c1nc2c(s1)CC[C@@H](C(=O)N1CCC(C3CCNCC3)CC1)C2 1857666850 ZMPXDSOIDSDJBT-GOSISDBHSA-N 428.602 3.758 0 50 IHAA COc1ccc([C@H](CC(=O)O)NC(=O)Cc2c(Cl)cccc2Br)cc1 1875344513 GJJOFVBKLYXOLM-INIZCTEOSA-N 426.694 3.986 0 50 IHAA O=C(N[C@@H]1CC(=O)N2CCCC[C@@H]12)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12 2325702311 FGVVWBGMXPJNIO-MOPGFXCFSA-N 434.471 3.790 0 50 IHAA O=C(Nc1ccccc1)Nc1ccc(C(=O)N[C@@H]2c3cccc(O)c3C[C@H]2C(=O)O)cc1 2325821015 UCQXDGPOPJQAQB-TZIWHRDSSA-N 431.448 3.764 0 50 IHAA COc1ccc([C@H](O)[C@@H](C)NC(=O)[C@@H](C)c2ccc(I)cc2)cc1 2325860268 AZGQOCDWJZFPJF-VEVIJQCQSA-N 439.293 3.642 0 50 IHAA C[C@@H](Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1 634921 MJFCAKYNLHDGAY-CQSZACIVSA-N 440.956 3.989 0 50 IHAA CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)N(CC)CC)c1C 995605 RSKAQYIYRSUTDH-UHFFFAOYSA-N 432.498 3.696 0 50 IHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(OC)c3)cc2)cc1 1064071 LZKSNODOVUOMBW-UHFFFAOYSA-N 426.494 3.781 0 50 IHAA CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(C)cc2)n1C 1145725 YZNHBZMDBXMYDA-MRXNPFEDSA-N 437.569 3.908 0 50 IHAA COC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 2880209 GPAFJPSWKMSUDC-CQSZACIVSA-N 438.933 3.537 0 50 IHAA O=C(CCC1CCN(Cc2ccc3nonc3c2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12707780 XKUFVIADJZEJSZ-QHCPKHFHSA-N 447.583 3.606 0 50 IHAA O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 13944057 KKKVTLKSGWLFCA-UHFFFAOYSA-N 429.476 3.630 0 50 IHAA CN(Cc1nc2ccccc2o1)C(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 15074718 SXVIGJDMGATOSS-QGZVFWFLSA-N 425.916 3.921 0 50 IHAA O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccccc1Cl 15885254 UAZDHPQNNHDKGS-AQTBWJFISA-N 449.732 3.732 0 50 IHAA Cc1c(C(=O)O)sc2[nH]c(=S)n(NC(=O)c3cc4c(s3)CCCCC4)c(=O)c12 17099647 CZDKFROFCJSILK-UHFFFAOYSA-N 435.552 3.842 0 50 IHAA COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1 18265782 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O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 1221180 SAPQNNGAIHFCSH-HRZAVBMWSA-N 429.859 3.975 0 50 IHAA COc1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 4590941 RBUCWWSWITZUDG-ZNWBTVJYSA-N 425.525 3.629 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(S(=O)(=O)c2cccc3cccnc23)C1 11873730 DVNWCFRUULEIEY-DEOSSOPVSA-N 438.549 3.812 0 50 IHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)c2snnc2C)C3)cc1 12000829 PEVSXDODQVIMMW-MRXNPFEDSA-N 443.912 3.687 0 50 IHAA COc1ccc(-n2cc(CN(C)CCCN3CCOCC3)c(-c3cccc(F)c3)n2)cc1 12429448 DFHNHVZAFUUKAA-UHFFFAOYSA-N 438.547 3.841 0 50 IHAA CC[C@@H](C)C(=O)C(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12459317 BMKPAHDBCBRAQW-OAHLLOKOSA-N 434.964 3.997 0 50 IHAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccc(C(=O)OC)cc2)CC1 12748002 JYBDBDIAORQVFA-LJQANCHMSA-N 432.517 3.610 0 50 IHAA O=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3)c1ccc(Br)s1 17095731 QMXDUTVYKHWXFO-UHFFFAOYSA-N 428.358 3.817 0 50 IHAA C[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 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C[C@@]1(c2ccc(C(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)cc2)NC(=O)NC1=O 480557159 QHCUHNLVBQQHTN-GJZUVCINSA-N 425.488 3.529 0 50 IHAA Cc1cc(C)n(Cc2cccc(C(=O)N3C[C@H](Cc4ccnc5ccccc45)[C@@H](O)C3)c2)n1 1616081770 IEPDWAPBURFCOU-OZXSUGGESA-N 440.547 3.772 0 50 IHAA NC(=O)c1ccc(N2CCCCC2)c(NC(=O)CC2(C(F)(F)F)SCCS2)c1 2325726193 RCOMIGIFIFCZSA-UHFFFAOYSA-N 433.521 3.843 0 50 IHAA CCc1cccc(C(=O)N2CCC[S@@](=O)(=NC(=O)[C@@H](C)Cc3ccccc3F)CC2)n1 2332238657 HCESMCNARURBSF-MYGHRHJXSA-N 445.560 3.502 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCN(C)C2 778719 HBONRWRXLQKJNI-UHFFFAOYSA-N 430.555 3.520 0 50 IHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1C 1078796 IXVBKSOYQALZBL-ZDUSSCGKSA-N 443.338 3.998 0 50 IHAA CC(C)(C)c1ccc(OCCNC(=S)NC(=O)c2cncc(Br)c2)cc1 2121719 GKEFOMLLAPMGPJ-UHFFFAOYSA-N 436.375 3.825 0 50 IHAA COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 6147869 IZESBOAJYOBBHL-YBFXNURJSA-N 426.494 3.996 0 50 IHAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCCc4cccnc4)c3)c2)c1 11790261 PUMKNHAXUJBHSD-UHFFFAOYSA-N 439.519 3.729 0 50 IHAA COC(=O)c1cc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc(NC(=O)Cn2cccn2)c1 11868173 QFFSTNJCLTVBJE-UHFFFAOYSA-N 448.523 3.536 0 50 IHAA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)O)cc2)cc1 13124943 ROPXGOYSHRFEBU-RCCKNPSSSA-N 437.473 3.618 0 50 IHAA COc1cc(-c2ccc(NC(=O)[C@H]3CCCO3)c(OC)c2)ccc1NC(=O)[C@H]1CCCO1 13967513 JNBCHAYFNOVUOZ-WOJBJXKFSA-N 440.496 3.606 0 50 IHAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(N[C@@H](C)CSC)cnc2n1C 14747856 BUGWARXTGKEDDT-ZDUSSCGKSA-N 442.541 3.784 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 19745094 HDHJVJBELPCUAC-MHZLTWQESA-N 447.579 3.872 0 50 IHAA CC(C)N1CCC(N2CCN(Cc3cnc(-c4ccccc4)s3)C[C@@H]2CCO)CC1 20782909 BUMVXUQUPPCWHD-QFIPXVFZSA-N 428.646 3.552 0 50 IHAA CCNc1cc(C)nc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)n1 67613590 OHANEXHMRWCVCJ-UHFFFAOYSA-N 440.935 3.796 0 50 IHAA O=C(CC[C@H]1CCCN(Cc2nc3ccccc3[nH]2)C1)N1CCN(Cc2ccccc2)CC1 67935167 XBPAANCBPXGFQV-HSZRJFAPSA-N 445.611 3.900 0 50 IHAA O=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 101265666 VVXDFAVNPAJNEX-UWXQAFAOSA-N 431.488 3.501 0 50 IHAA Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl 170636938 BGIMDOJRPHIVDF-IUODEOHRSA-N 446.935 3.907 0 50 IHAA Cc1c(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)ccc2c3c(c(=O)oc12)CCC3 238881528 ANYNUAYZGOSFKZ-LEHBWIKQSA-N 425.525 3.511 0 50 IHAA biogenic C[C@@H](NC(=O)c1cccc(OCC(=O)N2CCCCC2)c1)c1nc(-c2ccccc2)no1 670438222 CONSIEDOVNVJGH-QGZVFWFLSA-N 434.496 3.619 0 50 IHAA COC(=O)C[C@H](NC(=O)[C@@H](O)c1cccc(C(F)(F)F)c1)c1ccc(SC)cc1 796101066 VVCYGSZKTHNGSZ-WMZOPIPTSA-N 427.444 3.881 0 50 IHAA CC[C@H](COCC1CC1)NC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2 1476337155 DFSMQTQYMUEQHU-MSOLQXFVSA-N 432.565 3.790 0 50 IHAA CCc1ccc([C@H](O)CN(Cc2ccccc2)C(=O)c2ccc(N3CCOCC3)nc2)cc1 1875262660 NRZONFSMQUQXCD-RUZDIDTESA-N 445.563 3.857 0 50 IHAA C=CC(=O)N1CCC[C@H](C(=O)N[C@H]2c3ccccc3N(C(=O)OC(C)(C)C)C2(C)C)C1 1875371706 JURGQNNFTXXNAF-JXFKEZNVSA-N 427.545 3.802 0 50 IHAA O=C(NCc1ccc(-c2nc(=O)o[nH]2)s1)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 2325850238 QWGFEDDYPSYBFG-UHFFFAOYSA-N 427.379 3.597 0 50 IHAA CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1 1074595 QVBKSOJGUBONQY-UHFFFAOYSA-N 433.489 3.766 0 50 IHAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)c(OC)c2)cc1 9288338 RDBAFGYCZYOQBF-IBGZPJMESA-N 446.569 3.838 0 50 IHAA COc1ccc(CCN2C[C@H](C(=O)NCCc3ccc(C(F)(F)F)cc3)CCC2=O)cc1 12089815 VVEQDMDCWWACAO-LJQANCHMSA-N 448.485 3.854 0 50 IHAA COc1cc([C@@H]2CC(=O)Nc3c2c(=O)nc2sccn32)ccc1OCc1ccccc1 12419481 KQQIAIDCEXGELR-INIZCTEOSA-N 433.489 3.818 0 50 IHAA COc1cccc(CCN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)c1 12451315 WPLFTUWTVKYAGJ-SFHVURJKSA-N 430.932 3.791 0 50 IHAA COc1ccc(Cc2noc(CN3CCN(C/C=C/c4ccccc4)CC3)n2)cc1OC 19632599 DEYILOIZVNLXGB-RMKNXTFCSA-N 434.540 3.509 0 50 IHAA O=C(c1ccco1)N1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 19839490 MZNIFCLPFVBWCF-UHFFFAOYSA-N 428.492 3.801 0 50 IHAA Cc1ccc(CNC(=O)c2coc(CN3CCN(C/C=C/c4ccccc4)CC3)n2)cc1 20599893 LOSLNASIGDWAMS-VMPITWQZSA-N 430.552 3.744 0 50 IHAA CC[C@H](C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(OC)cc2)CC1)c1ccccc1 169770617 INRIUMNYZOCVGY-QFIPXVFZSA-N 434.540 3.528 0 50 IHAA Cc1cc(C)cc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccccc2)c1 239402837 RFLOBBOLLYLZCN-RXOWOHSCSA-N 426.516 3.961 0 50 IHAA Cc1c(Cl)cccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)C(=O)C(F)(F)F 245312347 UOFDCAXNIFHUFR-LFCXMHMLSA-N 438.833 3.554 0 50 IHAA CC(C)Oc1ccc(CNC(=O)c2nnn3cc(-c4ccc(Cl)cc4)nc(O)c23)cc1 263615113 APHFEIHUIGVJKN-UHFFFAOYSA-N 437.887 3.868 0 50 IHAA O=C(NCCn1ccnc1)[C@H]1CC12CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CC2 299763833 FDVBBXOGTITYGQ-XMMPIXPASA-N 442.563 3.538 0 50 IHAA O=C(CCC(=O)N(C1CC1)[C@H]1CCCc2ccccc21)N1CCN(c2ccccn2)CC1 481262531 HFGYLQKEOJPLEW-QHCPKHFHSA-N 432.568 3.579 0 50 IHAA O[C@@H](c1ccccc1)[C@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)CN1CCCC1 1875258392 OTUNDMOWLGNXPN-RDGATRHJSA-N 439.563 3.971 0 50 IHAA COC(=O)/C=C/c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc1 1875313651 VTWMASXBJOGODU-OEXZBZRSSA-N 442.537 3.546 0 50 IHAA O=C1CC[C@H](N2Cc3c(cccc3-c3ccc(C(F)(F)C(F)(F)F)cc3)C2=O)C(=O)N1 1875356859 WJESAOYWAPSIJR-INIZCTEOSA-N 438.352 3.769 0 50 IHAA CC(C)CC(=O)N[C@H](C(=O)N[C@H](C)[C@H](O)c1ccc(Br)cc1)c1ccccc1 2325747330 RZXQWZXNZXIYBL-NQERJWCQSA-N 447.373 3.891 0 50 IHAA COc1cccc(C[C@@H](NC(C)=O)C(=O)OCc2nc(-c3ccc(F)cc3)cs2)c1 2325862018 GHWBKBMCJWNUEB-LJQANCHMSA-N 428.485 3.748 0 50 IHAA COc1ccc(CCN(C)C(=O)c2nc(-c3ccc(F)cc3)no2)cc1Br 2325898591 MZJLCVPWOBKAHK-UHFFFAOYSA-N 434.265 3.962 0 50 IHAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 839759 RFNNEBGOEVGAQX-UHFFFAOYSA-N 449.576 3.615 0 50 IHAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(F)c1C 2840910 ULJYVMPRPQEMSI-UHFFFAOYSA-N 441.532 3.715 0 50 IHAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCN2CCC[C@@H]2C1 4199811 PKWHNERZGTZPHN-CQSZACIVSA-N 449.864 3.989 0 50 IHAA CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 4764098 YYSYPZWUKZYOPJ-RXVVDRJESA-N 426.513 3.576 0 50 IHAA Cc1ccc(NC(=O)C[C@H]2CS(=O)(=O)C[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)cc1C 6142105 ALLMJLPXYLHGGR-PMACEKPBSA-N 442.581 3.938 0 50 IHAA O=C(CCN1CCc2ccccc2[C@@](O)(c2ccccc2)C1)c1ccc2c(c1)OCCO2 8667624 PBWHUOGVBCGFKH-MHZLTWQESA-N 429.516 3.825 0 50 IHAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C(=O)[C@@H]2CCOC2)CC1 11880968 DCFRLOKRJOTHID-DENIHFKCSA-N 444.572 3.846 0 50 IHAA Cc1nn(C)cc1CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 12049323 HREOFNFTMHUFJQ-UHFFFAOYSA-N 447.583 3.562 0 50 IHAA COc1cccc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)c1 12314802 YKGGHTSTPDARQA-UHFFFAOYSA-N 445.991 3.683 0 50 IHAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(CC(C)C)n[nH]2)C1 12446757 UPDMGHITSCSPIL-XMMPIXPASA-N 427.545 3.645 0 50 IHAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCCC2)cc1 13676959 MWTSNPVUEGJDNL-UHFFFAOYSA-N 427.570 3.709 0 50 IHAA COc1ccccc1C[C@@H](C)N1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C 14743466 IYXZZHQRBUXBDN-HXUWFJFHSA-N 435.568 3.598 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccccc2OCCO)C1 14974945 PCYUKCQZQPLBPG-DEOSSOPVSA-N 433.495 3.724 0 50 IHAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2ccc3cccc(F)c3n2)CC1 14979988 NCDHKELAJMIGLD-QFIPXVFZSA-N 426.580 3.967 0 50 IHAA O=C(CCc1nnc(CCc2ccccc2)o1)NC[C@@H]1CCCN(CCc2ccccc2)C1 15073269 XYNRJJXVQPAAPO-DEOSSOPVSA-N 446.595 3.858 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)c(OC)c1 15074654 NQXWCAHQQJLKCG-KRWDZBQOSA-N 430.570 3.643 0 50 IHAA Cc1ccc2nnc(CNC(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)n2n1 170613573 WAICSZLHTNUJAI-UHFFFAOYSA-N 431.283 3.644 0 50 IHAA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@H](c2ccc(F)cc2)CN1C 230201769 BSHKNDBQZWNVTK-KDSXSNECSA-N 431.467 3.605 0 50 IHAA COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 253394489 CLEKVIHQXXZSMX-JOCHJYFZSA-N 427.456 3.974 0 50 IHAA Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)Cn1nc2ccccc2n1 299800984 WTUOCTCWAZXMOZ-UHFFFAOYSA-N 446.511 3.696 0 50 IHAA C[C@H]1c2cccn2CCN1C(=O)Cc1ccc(CC(=O)N2CCn3cccc3[C@H]2C)cc1 460866436 SQUXEPDODKPOLU-BGYRXZFFSA-N 430.552 3.581 0 50 IHAA O=C(N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21)c1cncc(C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)c1 486664784 MPIXSMZZIFUQEL-VZWWNPRPSA-N 449.554 3.998 0 50 IHAA O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-n2cnnn2)cc1 494679171 HKNHBDOGBBXSLN-UHFFFAOYSA-N 437.325 3.501 0 50 IHAA COc1ccc2c(c1)c(C(=O)NC[C@H](c1ccc(C)o1)N1CCOCC1)c(C)n2C1CC1 1317850155 AZPXBSZBNBKYBW-JOCHJYFZSA-N 437.540 3.998 0 50 IHAA COc1ccc(-c2oc3c(OC)c4c(c(OC)c3c2CC(=O)n2ccnc2)OCO4)cc1 1848444189 UBXCVALHGCWFOO-UHFFFAOYSA-N 436.420 3.934 0 50 IHAA O=C(Cn1nc2ccccc2n1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857704655 ARIMUKZHDUQFBR-JOCHJYFZSA-N 447.583 3.530 0 50 IHAA Cn1c(=O)c2sccc2n2c(CN3CCCC[C@@H]3Cc3cccc(Cl)c3)nnc12 1875264068 KULJANHSEGNYMW-MRXNPFEDSA-N 427.961 3.893 0 50 IHAA O=C(N[C@@H](CO)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3[nH]ccc3c2)nn1 2325862281 OREQGXQKDVVQDI-VWLOTQADSA-N 437.503 3.938 0 50 IHAA COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Cl 780518 PLWPJIDZULZLPW-UHFFFAOYSA-N 426.897 3.527 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2Cl)cc1 1125530 ATWOLQAAIVWIOC-UHFFFAOYSA-N 432.929 3.749 0 50 IHAA O=C(Nc1ccc(I)cc1)C1CCN(C(=O)Cc2ccccc2)CC1 1160985 LFQHIZHMLDISRZ-UHFFFAOYSA-N 448.304 3.711 0 50 IHAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2cc(C)sc2C)CC1 11818730 YYKKHJFYZJPJNW-QGZVFWFLSA-N 429.604 3.658 0 50 IHAA Cc1cccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1 13464639 QRMZFMDBAWDMGD-UHFFFAOYSA-N 428.492 3.620 0 50 IHAA Cc1cn2c(C(=O)N3CCc4c(cc(-c5ccccc5Cl)c(=O)n4C)C3)csc2n1 14746151 CWLRCRATVKPSAI-UHFFFAOYSA-N 438.940 3.922 0 50 IHAA COc1ccc(C[C@]2(CCC(=O)NCc3csc(C)n3)CCC(=O)N2)c2ccccc12 14888925 TUGUSBVTRVHFNO-DEOSSOPVSA-N 437.565 3.901 0 50 IHAA Cc1ccc(S(=O)(=O)Nc2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 15769297 CKQAOCCENRDMQD-UHFFFAOYSA-N 430.551 3.929 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCCOc2ccccc2C)c1 16361561 HJVUPNSHWFUFQP-UHFFFAOYSA-N 434.558 3.832 0 50 IHAA CCOC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 16426672 CQVJSIJRIMBFNC-UHFFFAOYSA-N 441.505 3.970 0 50 IHAA CC(C)N1CCC(N2CCN(Cc3cn(C(C)C)c4ccccc34)C[C@@H]2CCO)CC1 20776569 RMYJHOZUZPXLPL-DEOSSOPVSA-N 426.649 3.964 0 50 IHAA O=C(c1coc(CN2CCN(Cc3ccccc3)CC2)n1)N1CCCC[C@H]1c1ccccn1 22851571 KGBGONLDMZDFBB-DEOSSOPVSA-N 445.567 3.755 0 50 IHAA COCc1nn2c(nnc3c(=O)n(CCc4ccccc4)ccc32)c1-c1ccc(F)cc1 40392137 QXWZWPTYKOAKRU-UHFFFAOYSA-N 429.455 3.634 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)ncn2)n1 65363684 XVUIDJDXUBGGFE-UHFFFAOYSA-N 438.535 3.909 0 50 IHAA O=C(COC(=O)[C@@H]1C[C@H]1c1ccco1)NCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 241316924 LWCYXXKUUJQDAI-IKJXPLMSSA-N 436.346 3.776 0 50 IHAA CCOC(=O)[C@H](OC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)c1ccccc1 245226312 QGBSTFRTQTXPJH-NJDAHSKKSA-N 435.476 3.827 0 50 IHAA COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(OC)c1 245325215 DBNVSRVFBCRPDT-YQEQBCHTSA-N 444.487 3.514 0 50 IHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1ccccc1-n1cnc2ccccc2c1=O 253398858 CITZPTFMUNOEFX-WMZHIEFXSA-N 430.552 3.722 0 50 IHAA biogenic CCc1nc2cc(N)cc(C(=O)N[C@H](c3ccccn3)C(F)(F)F)c2n1CCCOC 299761735 ZJWBAASSEGWOBS-LJQANCHMSA-N 435.450 3.646 0 50 IHAA C[C@H](NC(=O)Nc1cc(F)c(F)cc1N1CCOCC1)c1nccn1-c1ccccc1 493208600 WGMPVQIEMSGKNG-HNNXBMFYSA-N 427.455 3.870 0 50 IHAA CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1OC 936917 PFAOYNHHIBDXGI-NRFANRHFSA-N 434.500 3.625 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2753474 FKHUTTXXQSAYHD-UHFFFAOYSA-N 428.418 3.695 0 50 IHAA COc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CCC2)cc1OC 8583778 SMJZVOMYIQGRIK-CQSZACIVSA-N 430.526 3.582 0 50 IHAA COc1ccc2cc(C(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)ccc2c1 12473264 KKUPAEPFYQPDEC-IBGZPJMESA-N 428.510 3.737 0 50 IHAA Cc1cccc2c(N3CCCC3)nc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)nc12 14881270 SDLVLGYQPOUEBW-UHFFFAOYSA-N 434.924 3.809 0 50 IHAA CCc1nc(CN2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)c(C)[nH]1 15079454 LLKSBQAQHTUUFG-HSZRJFAPSA-N 437.632 3.663 0 50 IHAA C[C@@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 22593695 MSYUMPGNGDNTIQ-FQEVSTJZSA-N 427.614 3.552 0 50 IHAA biogenic,in-man CCCN1CCC(N2C[C@H](NCc3ccc(-c4ccccc4)cc3)C[C@H]2C(=O)NC)CC1 23159426 MPLDISSXPJDVCM-RSXGOPAZSA-N 434.628 3.507 0 50 IHAA CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1ccccc1OC(F)(F)F 55211120 LPEKJJFHKOPARE-UHFFFAOYSA-N 426.826 3.878 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(Nc3ccc(C)cn3)nn2)CC1 72436848 CEYJLQIQVZRLMH-UHFFFAOYSA-N 438.919 3.548 0 50 IHAA Cc1c(S(=O)(=O)Nc2ncc(-c3cncc(F)c3)cn2)cnn1-c1ccc(Cl)cc1 252497430 QHINJYCIDPJHEB-UHFFFAOYSA-N 444.879 3.626 0 50 IHAA O=C(NC(=S)Nc1ccccc1NC(=S)NC(=O)c1ccccc1)c1ccccc1 688092 HRSSNLZAZVKDLH-UHFFFAOYSA-N 434.546 3.940 0 50 IHAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccncc1 894113 TZFZSSGKWAPTDD-UHFFFAOYSA-N 449.454 3.612 0 50 IHAA c1ccc2oc(-c3ccc(Nc4nc(N5CCCC5)nc(N5CCOCC5)n4)cc3)nc2c1 1115084 UQOQQAFEPRTGIR-UHFFFAOYSA-N 443.511 3.860 0 50 IHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(OC)ccc1Br 2874018 OXRFEMXJSSSQPP-GOSISDBHSA-N 447.354 3.951 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)Cc1ccc(Cl)cc1 2875846 JJGUPGCDCGNOIO-UHFFFAOYSA-N 431.739 3.503 0 50 IHAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3OC)cc2)CC1 4120528 CAVZZVKQOQHLIU-UHFFFAOYSA-N 446.345 3.769 0 50 IHAA O=C(c1cc(C2CC2)n[nH]1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 11664632 PIXRCOIQWFPHRD-DEOSSOPVSA-N 448.611 3.788 0 50 IHAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(CC2=Cc3cccc(OC)c3OC2)CC1 11933805 GYNZHPBDOZVAOX-QHCPKHFHSA-N 441.616 3.564 0 50 IHAA COc1ccc(F)c(C[C@]2(CCC(=O)N(CC3CCC3)C[C@H]3CCCO3)CCC(=O)N2)c1 12099401 JHFHUHQXHYOUTM-PXDATVDWSA-N 446.563 3.614 0 50 IHAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc(Br)cc2)cs1 16976402 PVUDQIFRUJYAQI-UHFFFAOYSA-N 442.294 3.807 0 50 IHAA Clc1ccc2c(NC[C@@H]3CCCO3)nc(CN3CCN(C4CCCC4)CC3)nc2c1 22853554 CZKATMRHJOVSAQ-IBGZPJMESA-N 429.996 3.934 0 50 IHAA COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 101728525 XDXJZBUCGIEITE-DNVJHFABSA-N 442.471 3.520 0 50 IHAA Cc1cc(C)cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239305945 GFUCHNKWMANOHB-FQCPSNFCSA-N 441.527 3.873 0 50 IHAA CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)[C@@H]21 251987961 HYDGNKXEKCMXEV-ZMGIYNICSA-N 444.553 3.789 0 50 IHAA C[C@@H](NC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)c1ccc2c(c1)OCO2 446497216 LITCGHKKPQDACW-DIFFPNOSSA-N 433.390 3.702 0 50 IHAA CN1CC[C@@H](C(=O)Nc2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)[C@H](c2cnn(C)c2)C1 849523731 XKMDVYBUGGIFNE-UXHICEINSA-N 432.503 3.777 0 50 IHAA Cc1c(C)c(C)c(C(=O)C2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c(C)c1C 1506405852 XHYIYDNHMBYTAQ-UHFFFAOYSA-N 431.536 3.972 0 50 IHAA COc1cccc2c1C1(CCN(C(=O)c3cnc(Nc4ccccc4)nc3)CC1)OCC2 2356143966 DVYYGIUGPFXAHH-UHFFFAOYSA-N 430.508 3.933 0 50 IHAA O=C(c1ccccc1OC(F)(F)F)N1CCC[C@]12CCCN(Cc1ccccn1)C2=O 2356148813 UKGMDVKMWFMDOV-NRFANRHFSA-N 433.430 3.778 0 50 IHAA CC(C)C(=O)N1CCC(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)CC1 2356154143 JMEAZFDKDOSCMW-MHZLTWQESA-N 446.595 3.845 0 50 IHAA CC(C)c1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1 653071 AZMRXQCDWZHIRF-UHFFFAOYSA-N 425.348 3.977 0 50 IHAA COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1OC 937806 KIAKVUMSFVOAQX-UHFFFAOYSA-N 431.341 3.522 0 50 IHAA C[C@H]1CCCCN1C(=O)c1cc(I)ccc1NC(=O)c1cccnc1 1132632 XZIHKJZKWYMORM-ZDUSSCGKSA-N 449.292 3.953 0 50 IHAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccnc4)cc3n2)cc1 1154522 GYHMEANDBZAESQ-UHFFFAOYSA-N 432.509 3.649 0 50 IHAA COCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 2887275 UEVZLHDVNMAZPZ-UHFFFAOYSA-N 437.359 3.697 0 50 IHAA CCOc1cc(CN[C@@H](CC)CO)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 8437948 KCWVIOPBCGLGSZ-KRWDZBQOSA-N 440.462 3.982 0 50 IHAA Cc1cccc(N2CCN(C(=O)C3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1C 8916163 URVCVZYYCQJQJV-UHFFFAOYSA-N 435.568 3.593 0 50 IHAA COc1ccccc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 10007628 PHUUUUGYRYVSKV-UHFFFAOYSA-N 426.494 3.892 0 50 IHAA O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1 11880626 YIBUTOWXYFARRB-UHFFFAOYSA-N 447.514 3.798 0 50 IHAA COc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)[C@H](C)Oc2cccc(Cl)c2)O3)nn1 14980740 ZJVSUEWPXTXEIJ-LIRRHRJNSA-N 439.899 3.693 0 50 IHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)[C@H]2CCCN(C)C2)C3)cc1 14990498 PICGRHHWTZQRLR-PXNSSMCTSA-N 442.943 3.555 0 50 IHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 225503581 OEJDKONUCJPKQQ-XMMPIXPASA-N 449.501 3.780 0 50 IHAA CCOc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c(OCC)cc1C 231429630 JYYBPQBZYVKACC-UHFFFAOYSA-N 432.586 3.920 0 50 IHAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4c(ccc5cccnc45)C=C[C@@H]3[C@@H]2C1=O 245312295 SZVXYWDZONQOJK-GHDARCQNSA-N 431.536 3.835 0 50 IHAA Cc1ccc(O[C@@H](C)C(=O)N2CCN(Cc3cccnc3)C[C@H]2C)c(Br)c1 252532982 FPTPDBYTAUCIOX-SJORKVTESA-N 432.362 3.653 0 50 IHAA Cc1c(CCC(=O)N(C)C[C@H]2CCCN3CCCC[C@H]23)c(=O)oc2c(C)c(O)ccc12 299754465 RPJDHOMFOULMDT-WIYYLYMNSA-N 426.557 3.771 0 50 IHAA biogenic CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)CC[C@@]2(C)CCC(=O)N2)C1 952891749 BWKDLIAWVFIAHO-HSZRJFAPSA-N 428.964 3.886 0 50 IHAA COc1ccc(CN2C[C@H](C(=O)O)C3(CCOCC3)C2)cc1OCc1ccccc1F 1857683592 XNPUAHHBLFUJJA-LJQANCHMSA-N 429.488 3.727 0 50 IHAA Cc1cc(=O)nc(-c2ccc(NC(=O)COc3cccc(Oc4ccccn4)c3)cc2)[nH]1 1875254318 DAUCWAJMWQRMKG-UHFFFAOYSA-N 428.448 3.950 0 50 IHAA CCc1nn(C)c(Cl)c1C(=O)N1CC[C@@H](NC(=O)c2cccc3sncc23)[C@@H](C)C1 1875326285 OUZWZGFQGOVUQM-BLLLJJGKSA-N 445.976 3.526 0 50 IHAA O=S(=O)(NC1(c2noc([C@@H]3CCOC3)n2)CCCCCC1)c1cc2cc(F)ccc2o1 1875334069 WYLPVAZICUANDG-CQSZACIVSA-N 449.504 3.987 0 50 IHAA CN(C)C1CCN(c2ccc(NC(=O)/C=C/c3c(Cl)nc4sccn34)nc2)CC1 2325741656 CWUOETBWWGUYBF-GQCTYLIASA-N 430.965 3.627 0 50 IHAA Cc1cncc(CC(=O)N2CCC[C@@H]([C@H]3CCCN(C(=O)c4cc5ncccc5[nH]4)C3)C2)c1 2332239524 DETJQIWRUCRVHY-RTWAWAEBSA-N 445.567 3.600 0 50 IHAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NCc1ccco1 706859 LYZWULWBQJNETF-UHFFFAOYSA-N 437.546 3.937 0 50 IHAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 845544 NBFNUIDAJKGBSS-GOSISDBHSA-N 447.944 3.797 0 50 IHAA Cc1nn2c(COc3ccc(NS(=O)(=O)c4ccccc4)cc3)nnc2c2ccccc12 2326245 IMKOZHXMRZKZHC-UHFFFAOYSA-N 445.504 3.966 0 50 IHAA CCSc1nnc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)s1 3117213 KXZSIXFURNFLIE-UHFFFAOYSA-N 431.572 3.694 0 50 IHAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)NC1CCCCC1)Nc1ccc(Cl)cc1 9427287 NKYUOQBQYKWOCJ-HSALFYBXSA-N 446.979 3.823 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2cccc(-n3cccn3)c2)C1)NCc1ccccc1F 14967881 OQPNNYDEUCOBJP-LJQANCHMSA-N 434.515 3.960 0 50 IHAA COC(=O)c1cc(CNC(=O)[C@@H]2CCCCCN2C)cc(NC(=O)/C=C/c2ccccc2)c1 14976265 TUHMYUMTFRMVFD-OTOIZHKDSA-N 449.551 3.616 0 50 IHAA Cc1ccc(F)cc1CNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCCCCC2)c1=O 15001327 XAKWSRKQCPCVQS-UHFFFAOYSA-N 441.547 3.898 0 50 IHAA Cc1ccc(S(=O)(=O)CN(Cc2ccccc2)CS(=O)(=O)c2ccc(C)cc2)cc1 15776492 KQKVTPWQOSNHBI-UHFFFAOYSA-N 443.590 3.968 0 50 IHAA in-vivo CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1 16475194 YMFGZQCTHWRHJN-UHFFFAOYSA-N 440.924 3.917 0 50 IHAA Cc1ccc2c(CN3CCN(CC(=O)Nc4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 22752898 BUQYDIOQGKXORD-UHFFFAOYSA-N 439.943 3.820 0 50 IHAA biogenic,in-vitro CCOc1ccc(C(=O)N2CCC(n3cc(-c4nc(-c5ccccc5)no4)nn3)CC2)cc1 169777537 BOKWJDLGCUTFCX-UHFFFAOYSA-N 444.495 3.871 0 50 IHAA COc1ccc([C@@H](NCC2(OC)CCOCC2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 170606850 PGZCZZJPYAIFMH-LEWJYISDSA-N 434.577 3.921 0 50 IHAA COCCN1C(=S)N[C@H]2c3cc(C)ccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 226927592 GIERONPOSZFJQV-IPJJNNNSSA-N 445.972 3.890 0 50 IHAA Cc1cc(Br)ccc1NC(=O)CCN[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1 252478909 AXDJJZAGLQFOHO-AWEZNQCLSA-N 440.382 3.931 0 50 IHAA CN1C[C@@H](C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2C1=O 468884884 IJSAMSXIOGLMTF-HXUWFJFHSA-N 446.469 3.739 0 50 IHAA COc1ccc(-c2nnc(C)o2)cc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 952989771 OYADHVBBINNEHW-IWENEADUSA-N 434.500 3.579 0 50 IHAA CN1C(=O)C[C@H](C(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)c2ccccc21 1343937650 IIAPSXSNXDPATD-SFHVURJKSA-N 448.441 3.857 0 50 IHAA Cc1ocnc1-c1cn(CC(F)(F)CCNC(=O)C(F)(F)/C=C/c2ccccc2)nn1 2325870531 BWPBISXGCVBJKO-BQYQJAHWSA-N 437.397 3.732 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccccc2Cl)cc1 1134432 XMRTYCMJBXESHZ-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)ccc1Cl 1147478 ZUXVTDYYZZPSBV-UHFFFAOYSA-N 449.381 3.969 0 50 IHAA O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc(Br)cc1 1153206 IPPCJJQJGVOROO-CYBMUJFWSA-N 436.689 3.882 0 50 IHAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCOCC1 2778296 CDZUFSCWBCBYJE-UHFFFAOYSA-N 444.335 3.662 0 50 IHAA O=C(c1cnn2cccnc12)N(Cc1ccc(OCc2cccnc2)cc1)C[C@@H]1CCCO1 11790255 AYAQNKZECYSYMX-QFIPXVFZSA-N 443.507 3.525 0 50 IHAA COc1ccc(CCC(=O)NC[C@@H]2Cc3cccc(-c4nc(C)cc(C)n4)c3O2)cc1OC 11841816 UWBQRHZXAMAVML-FQEVSTJZSA-N 447.535 3.830 0 50 IHAA CN(CCC1CCOCC1)Cc1ccc(OC[C@@H](O)CN(C)Cc2ccccc2)cc1 12835810 AOKPZTIJGJUCMB-VWLOTQADSA-N 426.601 3.807 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cnc(N(C)C)s3)C2)c(OC)c1 14981368 YCKHEYLPZRZNLJ-QGZVFWFLSA-N 446.617 3.535 0 50 IHAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCC(C)C 16319903 UYZQSLHIJZIRJF-INIZCTEOSA-N 441.322 3.684 0 50 IHAA Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 17012297 ISZCXGQPKGDJGY-UHFFFAOYSA-N 433.478 3.757 0 50 IHAA O=C1N[C@](NCc2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(OC(F)(F)F)cc1 19848504 VZMWBSBMXYGPSI-INIZCTEOSA-N 433.308 3.690 0 50 IHAA Cc1cc(C)c(NC(=O)CCCS(=O)(=O)[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)c(C)c1 195528975 UJAHOXWCYZFTPY-MBOZVWFJSA-N 436.618 3.638 0 50 IHAA CCOC(=O)c1ccc(N2CCCN(C(=O)c3ccncc3Oc3ccccc3)CC2)nc1 442017010 QLNHLVCEOHPMRS-UHFFFAOYSA-N 446.507 3.798 0 50 IHAA CN1CCN(C(=O)Nc2ccc(F)cc2C(=O)Nc2nnc(C3CCCCC3)s2)CC1 886024567 FQDBOOVNHSXCFM-UHFFFAOYSA-N 446.552 3.757 0 50 IHAA NC(=O)c1ccc(OCCCN2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc1 1704299915 VCGPGWCFBHABNH-HHHXNRCGSA-N 442.563 3.991 0 50 IHAA O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1 868816 CQCYFPKCWTYWFF-UHFFFAOYSA-N 425.710 3.957 0 50 IHAA CCCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21 1076617 HEODVIUVKHFGNP-IBGZPJMESA-N 435.261 3.508 0 50 IHAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 1122182 XGYCPYXPRCNZKJ-UHFFFAOYSA-N 432.523 3.687 0 50 IHAA COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN14)CO2 11767967 RPKSLXVSPWDYKH-MYIHVTGJSA-N 446.547 3.745 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN(Cc3ccccc3OC)CC2)c(Cl)c1 12056429 SEPWAUAFHYYULR-UHFFFAOYSA-N 432.948 3.768 0 50 IHAA COc1cccc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)c1 12748988 JBNGVUAKYMEPMN-UHFFFAOYSA-N 449.639 3.969 0 50 IHAA O=C1CC[C@](CCC(=O)N2CCC([C@H](O)c3cccs3)CC2)(Cc2ccccc2)N1 14981171 HDRNBLWUXIYFER-ZEQRLZLVSA-N 426.582 3.692 0 50 IHAA Cc1cccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c1C 16447785 ZBTPDRGGCWFSAF-UHFFFAOYSA-N 442.519 3.928 0 50 IHAA COc1ccc([C@H]2Cn3nnc(-c4noc(-c5ccc(Cl)cc5OC)n4)c3CO2)cc1 169769062 LNWGHXKTDQONET-GOSISDBHSA-N 439.859 3.937 0 50 IHAA O=C(c1ccc2[nH]ccc2c1)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778023 RLQCGOJYLNKZDY-SFHVURJKSA-N 425.452 3.564 0 50 IHAA CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC)cc2Br)c(C)c1 328594002 HRLMQZIUTSCMOG-UHFFFAOYSA-N 428.304 3.744 0 50 IHAA COc1ccc([C@@H](NC(=O)c2ccc(C(=O)O)nc2)c2ccccc2Cl)c(OC)c1 744379464 NXGUAVWLXLUPEZ-FQEVSTJZSA-N 426.856 3.970 0 50 IHAA CCn1c(=O)c2ccccc2n(CC(=O)N(Cc2cccc(C(F)(F)F)c2)C(C)C)c1=O 914512223 UTEQNLHTEFKRNM-UHFFFAOYSA-N 447.457 3.639 0 50 IHAA NC(=O)c1cc(N[C@@H]2CN(C(=O)c3ccc4c5c(cccc35)CC4)Cc3ccccc32)ncn1 1875360871 MYGVPYDQTKIEAV-HSZRJFAPSA-N 449.514 3.637 0 50 IHAA C[C@H](CSc1ccc(F)cc1)C(=O)N=[S@@]1(=O)CCCN(C(=O)C2CCC2)CC1 2332238466 AGTADERGCQNGNY-WQIZZMQYSA-N 426.579 3.581 0 50 IHAA O=S(=O)(c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 1136733 WINGBURZSBPKEY-UHFFFAOYSA-N 447.965 3.920 0 50 IHAA COc1ccc(I)cc1S(=O)(=O)n1cnc2cc(C)c(C)cc21 1158582 PVLOGJPBSFLYRO-UHFFFAOYSA-N 442.278 3.503 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)O)sc2c1CC(C)(C)OC2 2476674 HIQUIXTUNZZPLW-RYUDHWBXSA-N 441.933 3.948 0 50 IHAA Cn1nc(CC(=O)Nc2cccc(OC(=O)c3ccc(Cl)cc3)c2)c2ccccc2c1=O 2826546 PFWJHAQNWXDMFS-UHFFFAOYSA-N 447.878 3.987 0 50 IHAA NC(=O)C1CCN(Cn2nc(-c3ccccc3Cl)n(-c3ccccc3)c2=S)CC1 4399053 DFJDEFAVUBGMGY-UHFFFAOYSA-N 427.961 3.878 0 50 IHAA COCc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)ccc1OC 6241193 RRMSPNKGBOSWLD-BEFAXECRSA-N 447.557 3.649 0 50 IHAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1OC 8779059 YKJBOWXHCIUTBG-HNNXBMFYSA-N 444.553 3.805 0 50 IHAA CCCC[C@@H](CC(=O)OCC)NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 11760343 HZDLYRJDXRNXET-FQEVSTJZSA-N 444.572 3.708 0 50 IHAA COc1ccc(OC2CCN(C(C)=O)CC2)c(C(=O)NCCc2ccc(Cl)cc2)c1 12431420 UFXDATNPBQVCDW-UHFFFAOYSA-N 430.932 3.711 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)Cc2n[nH]c3ccccc23)C1)NCc1ccc(F)c(F)c1 12444355 KAFBSXWIRCJVPL-INIZCTEOSA-N 440.494 3.719 0 50 IHAA COC(=O)c1sc2nc(CN3CCC(C)CC3)ccc2c1NC(=O)c1cc(C)nn1C 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441.018 3.772 0 50 IHAA O=C(CCC1CCN(Cc2nc3ccccc3[nH]2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 11819537 HWZFVOXONVQOIK-HSZRJFAPSA-N 445.611 3.946 0 50 IHAA CCN1CCCC[C@@H]1C(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1 12131139 VGXJEKVECLZGNP-RUZDIDTESA-N 433.596 3.840 0 50 IHAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc[n+]([O-])cc2)O3)s1 12135039 QPRDEHOAKQAPAH-MRXNPFEDSA-N 428.897 3.638 0 50 IHAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3cnn(-c4ccccc4)c3)N3CCC[C@@]23C1=O 12313864 UEMXBRNNTNWOSL-KJOQGJGQSA-N 428.536 3.819 0 50 IHAA CCn1ccc(-c2cc(C(=O)OC)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)n1 13645588 YLRAORMEQVIOST-UHFFFAOYSA-N 430.390 3.844 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)sc(C)c1C 15019370 HKPVEHNEYHXHEH-UHFFFAOYSA-N 430.555 3.981 0 50 IHAA Cc1c(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 101957592 BYUPTSUDIBDNOR-UQXKVLDMSA-N 439.737 3.769 0 50 IHAA COc1nc(C(=O)N(c2ccc(O)cc2)S(=O)(=O)c2ccccc2)cc2ccccc12 225389293 RYIQDRBKQDQRNN-UHFFFAOYSA-N 434.473 3.985 0 50 IHAA O=C(NC[C@@H]1CCc2ccccc2C1)c1cnn(-c2ccc(Cl)nn2)c1C(F)(F)F 735257016 GWSBEVBYVXJMAE-GFCCVEGCSA-N 435.837 3.869 0 50 IHAA C=CC(=O)N[C@@H]1CCCO[C@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1 1875383317 ORLIGENCSZBUTM-GCJKJVERSA-N 443.931 3.697 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(Cl)cc2)cc1 655076 SUUSFSCJSXITSJ-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)cc1OC 1111376 SDJHPWCGKGOYPA-IBGZPJMESA-N 448.475 3.526 0 50 IHAA CCCc1nnc(NC(=O)CSc2nnc3c4ccccc4n(CCC)c3n2)s1 2775269 MCAHLBNUHSHXKM-UHFFFAOYSA-N 427.559 3.924 0 50 IHAA Cc1cc(OCC(=O)N2CCOCC2)cc(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 4381140 FPNMFQIVCFMXPW-UHFFFAOYSA-N 426.557 3.696 0 50 IHAA COc1cc(-c2ccc(/C=c3\sc4nc5cccnc5n4c3=O)o2)c(OC)cc1Cl 6181132 OUMDRKAYZJZPIM-LSCVHKIXSA-N 439.880 3.783 0 50 IHAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cc3ccccc3[nH]1)CC2 11973679 DRTULDVYSOLCPP-JOCHJYFZSA-N 432.528 3.538 0 50 IHAA CC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O 12038177 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C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)N3CCC[C@H]3c3ccsc3)cc2)C[C@@H](C)O1 229694432 WZSUWSHNYUHMRI-QINHECLXSA-N 449.598 3.915 0 50 IHAA CC[C@@H]1NC(=O)N(c2cccc(NC(=O)N3CCCN(Cc4ccccc4)C[C@H]3C)c2)C1=O 253424933 MOGROSRKMWZGFN-GCJKJVERSA-N 449.555 3.650 0 50 IHAA O=C(NCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cccc(Cl)c1O 1466000916 KRAUCGWMEXUCNA-UHFFFAOYSA-N 434.876 3.916 0 50 IHAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1 2049513453 WHTKAVDULGGNGL-QGZVFWFLSA-N 448.500 3.626 0 50 IHAA Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 675068 OQASFQBPAPEPAX-UHFFFAOYSA-N 440.525 3.529 0 50 IHAA NC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CCCC2 840960 ZLLMMHHQUGIXSS-UHFFFAOYSA-N 426.279 3.583 0 50 IHAA COc1cc(OC)c([C@@H]2SCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC 864523 MEANQVUBEIWDGE-SFHVURJKSA-N 429.947 3.802 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2)n1 917594 VBGWRHUAOIVHQO-UHFFFAOYSA-N 449.492 3.802 0 50 IHAA COc1cc(OC)c(CN2CCN(c3ccc(C(C)=O)cc3)CC2)cc1Br 3880545 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CN(Cc1ccccc1)Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)[nH]1 14989170 GJWXKUSCQCRGGO-UHFFFAOYSA-N 429.442 3.956 0 50 IHAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2OC)cc1 15768422 OFXHLGLTGJGRSH-HMMYKYKNSA-N 434.448 3.875 0 50 IHAA Cc1nc(N2CCCC2)ncc1-c1cc(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)n1 39383751 FLJIDMYCUJCDKZ-UHFFFAOYSA-N 430.556 3.595 0 50 IHAA COc1cc(C(=O)N[C@@H]2c3ccccc3CC[C@@H]2C(C)C)cc(Cl)c1OCC(N)=O 170596155 JYBAEWKGBUISNJ-IERDGZPVSA-N 430.932 3.902 0 50 IHAA C[C@@H](NC(=O)CCNC(=O)c1c[nH]c2ccccc12)[C@H](c1ccccc1Cl)n1cccn1 408517534 KXIHEWJPTQVNGN-WAIKUNEKSA-N 449.942 3.932 0 50 IHAA COc1ccc([C@H](NC(=O)c2ccc(C(=O)O)nc2)c2ccccc2Cl)c(OC)c1 744379466 NXGUAVWLXLUPEZ-HXUWFJFHSA-N 426.856 3.970 0 50 IHAA COc1cc2c(cc1OC)[C@H](c1cccnc1)N(CC(=O)Nc1ccc(Cl)cn1)CC2 1506399725 PSNWOGYVYJKOTR-QHCPKHFHSA-N 438.915 3.733 0 50 IHAA CC(=O)N(Cc1noc(C(C)C)n1)[C@H]1CCN(c2ccnc(-c3cccc(Cl)c3)n2)C1 1875326430 BCBAFPAKZRSVHH-SFHVURJKSA-N 440.935 3.931 0 50 IHAA 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CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1cccc2nccnc12 11772190 ZKLBUPZMENRKSA-HXUWFJFHSA-N 449.574 3.685 0 50 IHAA COc1cc(C[C@]2(CCC(=O)NCCc3cccc(Cl)c3)CCC(=O)N2)ccc1F 11782617 IMQPVOWDLUEUJT-QHCPKHFHSA-N 432.923 3.818 0 50 IHAA COCCCC1CCN(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)CC1 12297588 NTGVVNFZDPODHF-UHFFFAOYSA-N 428.573 3.745 0 50 IHAA COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 20860684 YSEJPAZSUAVCGF-QGZVFWFLSA-N 427.932 3.973 0 50 IHAA CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2nccc(Oc3ccccc3)n2)cc1Cl 225743502 IJPOJDJWKVFNRD-UHFFFAOYSA-N 436.852 3.821 0 50 IHAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1c(C)cc(C)n(C[C@H]2CCCO2)c1=O 252506585 WBEIBLAEUZKUHK-GCJKJVERSA-N 449.551 3.941 0 50 IHAA C[C@@H](NC(=O)C(C)(C)Cc1nc2ccccc2[nH]1)c1cc(F)ccc1N1CCN(C)CC1 409615645 LIIJDEZWWJDAMB-QGZVFWFLSA-N 437.563 3.900 0 50 IHAA CCn1cnnc1-c1ccccc1NS(=O)(=O)c1cc(OC)ccc1Br 476415978 DVUOCNHCOKOFKE-UHFFFAOYSA-N 437.319 3.537 0 50 IHAA COCc1noc(CN2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)n1 1857702742 BHCLJKYUVZFVLG-OAQYLSRUSA-N 428.577 3.678 0 50 IHAA O=C(NC[C@H](c1cccc(Cl)c1)N1CCOCC1)c1c(C2CC2)nc2sccn12 1875264461 VAQWASRZGQRTAU-QGZVFWFLSA-N 430.961 3.730 0 50 IHAA C[C@H](NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)c1ccccc1 664803 SIWCTDIXRQWLJK-RBUKOAKNSA-N 438.549 3.982 0 50 IHAA CCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 915242 GLAVDTPDAMGENY-AREMUKBSSA-N 429.472 3.724 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)CCc2[nH]nc3c2CCCC3)C1 11935617 DQUNDIGQXZXPBR-RUZDIDTESA-N 441.547 3.775 0 50 IHAA O=C([C@@H]1CC12CCN(Cc1ccc3nsnc3c1)CC2)N1CCN(c2ccccc2)CC1 12080222 LXBBQKNQNFLVBX-NRFANRHFSA-N 447.608 3.642 0 50 IHAA C[C@@H](CNC(=O)c1cccc(Cl)c1)Oc1cccc(CN(C)Cc2cnn(C)c2)c1 12162242 RPGVQNRXTMJNGD-KRWDZBQOSA-N 426.948 3.903 0 50 IHAA O=C(CCc1nc(-c2ccccc2)no1)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 12447899 RPNNHBYTFSSOJI-LJQANCHMSA-N 434.496 3.544 0 50 IHAA COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc(O)cc2=O)cc1 13635558 YHZATSMJTRYMKT-UHFFFAOYSA-N 433.489 3.831 0 50 IHAA COc1cccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)c1 14536613 CLQVJTFXYCYNCI-UHFFFAOYSA-N 436.556 3.545 0 50 IHAA CCc1nc(CN2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)c(C)[nH]1 15079457 LLKSBQAQHTUUFG-QHCPKHFHSA-N 437.632 3.663 0 50 IHAA COc1cc(CNCCc2ncccc2C)ccc1OC[C@@H](O)CN1CCCCCCC1 19300629 BFKCHOULMUVMGY-QHCPKHFHSA-N 441.616 3.737 0 50 IHAA CN(Cc1nc2ccccc2o1)Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1 20537628 DITGSMPEEFSBDM-UHFFFAOYSA-N 438.553 3.693 0 50 IHAA COc1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C(C)C)n4n3)C2)cc1Cl 32103896 IDYLQDAERDUUCX-CQSZACIVSA-N 428.924 3.765 0 50 IHAA Cc1ccc(S(=O)(=O)n2c(I)cc3c(Cl)ccnc32)cc1 51951683 OOZQRJFRYLCREJ-UHFFFAOYSA-N 432.670 3.840 0 50 IHAA Cc1ccc(-c2nc(C(=O)N3CCC(CNC(=O)C(F)(F)F)CC3)cs2)c(C)c1 253397641 IQJJNCYNNJTJPO-UHFFFAOYSA-N 425.476 3.958 0 50 IHAA O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)N1CCOC[C@H]1C[C@@H](O)c1ccccc1 785246033 AWHVVACMRDQPNI-ZJSXRUAMSA-N 446.503 3.769 0 50 IHAA COc1ccc(OC)c(CN(C2CCCC2)S(=O)(=O)c2ccc(-c3cc[nH]n3)o2)c1 824715284 ZZODBMIKYAPPCK-UHFFFAOYSA-N 431.514 3.820 0 50 IHAA CO[C@H]1CN(C(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)C[C@H]1Cc1cc(C)no1 1704280201 UBFLLKOHEDRRQC-APWZRJJASA-N 436.537 3.928 0 50 IHAA O=C(CCNC(=O)N1CCc2ccccc2C1)Nc1nnc(C2(c3ccccc3)CC2)s1 1875262741 UYDZJVUAQMMESU-UHFFFAOYSA-N 447.564 3.715 0 50 IHAA CCc1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 1110653 YUOSETBYVIIWSX-UHFFFAOYSA-N 425.348 3.725 0 50 IHAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 1149877 DIRLFUXYFCFAML-UHFFFAOYSA-N 438.505 3.859 0 50 IHAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c1 2864876 HXDXQWTYDHUCIO-UHFFFAOYSA-N 426.469 3.887 0 50 IHAA O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 11767247 FEHOYYCHUGPMJK-DEOSSOPVSA-N 443.547 3.799 0 50 IHAA CNS(=O)(=O)c1cc(NCc2ccc(C)s2)cc(C(=O)Nc2ccc(OC)cc2)c1 14732358 PAQNNUOPUUNUKU-UHFFFAOYSA-N 445.566 3.838 0 50 IHAA CSc1cccc(CNCc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)nc3sccn23)c1 15079262 QAKLZUOBSAEWTF-GASCZTMLSA-N 430.599 3.657 0 50 IHAA COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCNCC1 135813257 DZCZBMJRPPOTAD-UHFFFAOYSA-N 445.926 3.849 0 50 IHAA COc1ccc([C@@H](CN[C@H](C)c2nc(Br)ccc2F)N(C)C)cc1OC 253415981 HVMDNHDDKOBYPW-IUODEOHRSA-N 426.330 3.954 0 50 IHAA O=C(N[C@H](CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)c1ccccc1)c1ccccc1 427691878 ZKKNLIIYTVREOM-RBZQAINGSA-N 442.515 3.875 0 50 IHAA O=C(NC1CCCCC1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389363 MGIIWWCLXRWJAY-INIZCTEOSA-N 434.466 3.768 0 50 IHAA Cc1nc(-c2c[nH]c(C(=O)NCc3c(Cl)cccc3N3CCN(C)CC3)c2)cs1 2325737702 DLFGVTAMBGPUMG-UHFFFAOYSA-N 429.977 3.782 0 50 IHAA COc1cccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c1 1049548 POXMPAMDGNTOMV-UHFFFAOYSA-N 433.489 3.810 0 50 IHAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O 1062650 BIJZSHVKXMEUPR-UHFFFAOYSA-N 432.480 3.550 0 50 IHAA O=C1N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 1153525 UIUBIZQIHWQRLB-ZOWXZIJZSA-N 438.349 3.871 0 50 IHAA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 1188975 LEONNAOJNAKFCH-KRWDZBQOSA-N 437.290 3.682 0 50 IHAA COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 1778311 KTWACRQGRBGHOR-UHFFFAOYSA-N 447.538 3.750 0 50 IHAA CCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 3669238 RUSVMJBSXCMMOV-OAQYLSRUSA-N 426.538 3.977 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2ccc(F)c(F)c2)C1 11816792 ZXLQBEQASZOQFQ-IBGZPJMESA-N 445.554 3.889 0 50 IHAA Cn1cnnc1SCC(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 11844134 CXTYBASNYHJDSB-SFHVURJKSA-N 436.537 3.821 0 50 IHAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NCCc2ccc(C)cc2)c1 12072325 PSYWBIBZUOSLJO-UHFFFAOYSA-N 436.552 3.756 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl 32541528 NXEIUIDSOIEFBT-HKUYNNGSSA-N 425.882 3.838 0 50 IHAA Cc1cc(O)n2nc(CNC(=O)c3ccccc3CSc3nc4ccccc4o3)nc2n1 170601756 BKTSFDUMUWPEMA-UHFFFAOYSA-N 446.492 3.502 0 50 IHAA CC[Sn](CC)(CC)OC(=O)C(C)(C)N1C(=O)c2ccccc2C1=O 196007634 BSYNALJUXWIWHR-UHFFFAOYSA-M 438.112 3.610 0 50 IHAA C[C@]1(C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)CCCN(C(=O)c2ccccc2)C1 482172566 WDSKMZFCMRRIMY-QHCPKHFHSA-N 437.931 3.861 0 50 IHAA Cc1ccc2cc(CN(C)C[C@H]3CC(=O)N(C4CCCC4)C3)c(N3CCOCC3)nc2c1 952964059 KTTZKHHRNPQVIK-HXUWFJFHSA-N 436.600 3.603 0 50 IHAA CCc1ccc(NC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 1775971723 LJYFUEJAUSWSAN-ODCWNRFASA-N 430.508 3.793 0 50 IHAA O=C(c1ncc(F)cc1F)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857671678 WXSVHPZAHKOVJV-LJQANCHMSA-N 443.494 3.598 0 50 IHAA CC(C)[C@@H](C)Nc1ccc(Cl)c(C(=O)N2CCCN(c3ncnc4[nH]cnc34)CC2)c1 1875255164 XTEJRTQATRILJN-OAHLLOKOSA-N 441.967 3.815 0 50 IHAA Cc1ccc([C@@H](C)CC(=O)N(C)CC2(NC(=O)c3scc4c3OCCO4)CC2)cc1 2325829329 GQANPPAZDQQENK-INIZCTEOSA-N 428.554 3.742 0 50 IHAA COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 833391 BKBKEKVYWRBTBC-UHFFFAOYSA-N 444.940 3.860 0 50 IHAA O=C(Nc1ccccc1I)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 837569 ZCLSGGHYLYNIFW-LLVKDONJSA-N 440.668 3.936 0 50 IHAA Cc1ccc(NC(=O)COc2ccc(C(=S)N3CCN(C)CC3)cc2Cl)c(C)c1 2851285 RXKCYYRIHYUBJW-UHFFFAOYSA-N 431.989 3.897 0 50 IHAA Cc1nccn1CCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12442634 PBCUUAODYOFYBM-UHFFFAOYSA-N 432.568 3.707 0 50 IHAA COC(=O)c1cc(CNC(=O)c2ccccn2)cc(NC(=O)/C=C/c2cccc(F)c2)c1 12452197 DOHURYDMZSALEG-CMDGGOBGSA-N 433.439 3.589 0 50 IHAA CCOc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1CO 12590322 LAIUVXCWKZRGGH-UHFFFAOYSA-N 438.568 3.857 0 50 IHAA CCN1CCN(C(=O)c2cnn(-c3nccc(-c4cc5ccccc5o4)n3)c2C2CC2)CC1 14879496 UPDLIHWVKYILBN-UHFFFAOYSA-N 442.523 3.731 0 50 IHAA Cc1ccc(NC(=O)c2cc(NC(=O)CCC(=O)O)ccc2N2CCOCC2)cc1Cl 22257674 HLQSHFQCWDJBTJ-UHFFFAOYSA-N 445.903 3.541 0 50 IHAA O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 22797430 GVFAWVNSPIJDPQ-XBGMYJNYSA-N 443.469 3.668 0 50 IHAA Cc1ccc(C(=O)N2[C@H]3CCCC[C@@H]3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 101487479 NECZLXZYJJPSMS-PCCBWWKXSA-N 439.943 3.929 0 50 IHAA COc1cc(OC)cc(-c2nc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)no2)c1 169769269 CTZDDGZQRBJRBN-GOSISDBHSA-N 439.859 3.937 0 50 IHAA Cc1c(C(=O)N[C@H](CC(=O)O)c2cccs2)cnn1-c1cccc(Br)c1 170671244 DXBPZEUWLSAKNH-OAHLLOKOSA-N 434.315 3.951 0 50 IHAA O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21 253394468 ACYAPTBUROUIIL-UGNRZPKXSA-N 430.549 3.526 0 50 IHAA biogenic COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)c2n[nH]c3c(OC)cccc23)c1 813498000 IVWDWSMWXVIZAW-OAQYLSRUSA-N 431.492 3.956 0 50 IHAA O=C1OCCN1Cc1cccc(NC(=O)N2CCOC[C@H]2Cc2c[nH]c3ccccc23)c1 1875264763 FMVZUSZWCFHPCW-HXUWFJFHSA-N 434.496 3.596 0 50 IHAA C[S@](=O)(Cc1ccc(Br)cc1)=NC(=O)c1ccc2nnc(C(F)F)n2c1 1875362815 UQDZXSVUPDUQLG-SANMLTNESA-N 443.273 3.868 0 50 IHAA CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3cc(Br)ccc3OC)N2C1=O 1019868 GSDZNLHIGOLTGL-UKRRQHHQSA-N 439.331 3.669 0 50 IHAA CS(=O)(=O)N(CCc1ccccc1)CC(=O)N(Cc1ccccc1)Cc1ccccc1 2856108 XOFROQXORRQHKI-UHFFFAOYSA-N 436.577 3.720 0 50 IHAA CC(=O)N1CCN(c2ccc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)cc2)CC1 9096251 YJMLKOTYBVRQMV-UHFFFAOYSA-N 443.960 3.616 0 50 IHAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc3c(c2)OCCO3)CC1 11878830 RWWARDDXEBVTPI-UHFFFAOYSA-N 448.523 3.752 0 50 IHAA COc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3cnn(Cc4ccccc4)c3)C2)cc1OC 12025802 DCAOTVXELNSXQD-HXUWFJFHSA-N 433.508 3.684 0 50 IHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N(CC3CCC3)C[C@@H]3CCCO3)CCC(=O)N2)c1 12099397 JHFHUHQXHYOUTM-OFVILXPXSA-N 446.563 3.614 0 50 IHAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)[C@H](C)Oc1ccccc1)C2 14530801 YNNFTOWAYRVMBC-SFHVURJKSA-N 438.572 3.564 0 50 IHAA Cc1nc(CN(C)C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)cs1 14878913 LVELDJXFWFWFSY-QHCPKHFHSA-N 443.544 3.579 0 50 IHAA COc1ccc(C(=O)N2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)cc1 15064087 QNMPHHBSSRJELL-XMMPIXPASA-N 449.595 3.718 0 50 IHAA COc1ccc(-c2noc(CN3CCOc4ccc(Cl)cc4C3)n2)c(OC)c1OC 15065131 VWFVJBSGBWOAMN-UHFFFAOYSA-N 431.876 3.810 0 50 IHAA CCc1noc(C)c1C(=O)N1CC[C@@]2(CCCN(Cc3cccc(OC)c3OC)C2)C1 15065822 DOIATTGTNOGKLH-XMMPIXPASA-N 427.545 3.691 0 50 IHAA O=C(CCC1CCN(C(=O)C2(N3CCOCC3)CCCCC2)CC1)Nc1ccccc1 19839051 CKJXOZBGONGEGQ-UHFFFAOYSA-N 427.589 3.679 0 50 IHAA CC(C)(C)OC(=O)NC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 39778393 KUNBFIUWYNXGCJ-HNNXBMFYSA-N 440.496 3.893 0 50 IHAA in-vitro CSc1ccc(-c2ccc(=O)n(CC(=O)Nc3nc(-c4ccccn4)cs3)n2)cc1 61717698 GZTMURNUPNWYLR-UHFFFAOYSA-N 435.534 3.789 0 50 IHAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CCN2C[C@H]4CC[C@H]2C4)CC3)cc1 104432888 RAMBDNIBZBUKHI-HFSMHLIXSA-N 427.614 3.850 0 50 IHAA COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1 116521506 SOJDTNUCCXWTMG-UHFFFAOYSA-N 445.515 3.977 0 50 IHAA in-vitro Cc1cc(OCC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)c2c3c(c(=O)oc2c1)CCCC3 170613417 QUWYZSAOZTZYLN-NQIIRXRSSA-N 438.568 3.740 0 50 IHAA COCc1nc(OC)c2c(C)c(C(=O)N3CCC(c4ccc(O)cc4)CC3)sc2n1 170632765 RTEPUDPVGLCSIE-UHFFFAOYSA-N 427.526 3.880 0 50 IHAA Cc1cccn2cc(CN3CCN(C(=O)c4ccccc4C(F)(F)F)CCC3=O)nc12 299760312 PPDDIQXCBLRKFE-UHFFFAOYSA-N 430.430 3.536 0 50 IHAA N=C(O)c1cc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)ccc1Cl 328596042 PCJYBSIVFWPSJU-UHFFFAOYSA-N 425.091 3.835 0 50 IHAA O=C1CC/C(=C(/O)Nc2ccc(Oc3ccccc3)cc2)N=[N+]1[C@@H]1CCS(=O)(=O)C1 334159191 YUTMJEAJZSJRLG-MRXNPFEDSA-O 428.490 3.590 0 50 IHAA Cc1cc(N2CCN(Cc3cc4ccccc4nc3O)CC2)nc(-c2ccccc2O)n1 952966840 FIKGBIBNPREULN-UHFFFAOYSA-N 427.508 3.734 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1cccc(Cl)c1 2071965 FNTIJUKWJFADEA-UHFFFAOYSA-N 447.409 3.809 0 50 IHAA Cc1c(Br)c(C(=O)Nc2nc3ccccc3n2CCN2CCCCC2)nn1C 2764883 RXTCDXPYQIIRKS-UHFFFAOYSA-N 445.365 3.579 0 50 IHAA COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 2880208 GPAFJPSWKMSUDC-AWEZNQCLSA-N 438.933 3.537 0 50 IHAA Cc1ccc(C)c(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1 2982710 INBVZGIDQDUKMG-UHFFFAOYSA-N 426.991 3.631 0 50 IHAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c(OC)c1OC 6558155 NCJJFFZCIGDWIZ-OAHLLOKOSA-N 448.541 3.528 0 50 IHAA COc1ccc(-c2cc(C)cc3c2O[C@@H](CNC(=O)/C=C/c2cccc(F)c2F)C3)nn1 11970557 PQUVRSJJHWSGNM-DBWMJRBXSA-N 437.446 3.872 0 50 IHAA CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 12054236 KDHAHEPEUAVDOH-HXUWFJFHSA-N 429.538 3.960 0 50 IHAA O=C(c1cn(Cc2ccccc2C(F)(F)F)nn1)N1CCCC[C@H]1CCn1ccnc1 12316227 TZDDHUYMIVOTHY-KRWDZBQOSA-N 432.450 3.627 0 50 IHAA CC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)n2)ccc1C 16648450 SLKBBYLDHULYKA-UHFFFAOYSA-N 444.413 3.835 0 50 IHAA Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(-n4cnc(N(C)C)n4)c3)s2)cs1 170610501 UEWOGETXSFDYSP-UHFFFAOYSA-N 446.583 3.628 0 50 IHAA CN1C(=O)CC[C@H](C(=O)NCC2(c3cccc(Cl)c3)CCCC2)[C@H]1c1cnn(C)c1 170627120 AKXBIOIPDSJHIC-PZJWPPBQSA-N 428.964 3.611 0 50 IHAA C[C@@H](OC(=O)c1cc(Br)cc2[nH]cnc12)C(=O)N(C)Cc1cccc(F)c1 225840525 GXFZLBUBHJJXFX-LLVKDONJSA-N 434.265 3.668 0 50 IHAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O 229899123 MILNJVZYCPJSNJ-LOJFUVEFSA-N 449.938 3.696 0 50 IHAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O 252506584 WBEIBLAEUZKUHK-AVRDEDQJSA-N 449.551 3.941 0 50 IHAA Cc1nc(C(=O)N2C[C@H](c3ccccc3)[C@H]3CCCC[C@@H]32)nn1-c1n[nH]c(C(F)(F)F)n1 487265968 OKJSZTUTIJOXMD-OAGGEKHMSA-N 445.449 3.511 0 50 IHAA CCOc1ccc(-c2ccc(CN3CCCN(S(=O)(=O)N4CCCCC4)CC3)o2)cc1 952985292 AFXWHNIFRLVYCS-UHFFFAOYSA-N 447.601 3.584 0 50 IHAA O=C(Nc1cccc(Cn2cccnc2=O)c1)N[C@@H]1c2ccccc2CC[C@H]1n1ccnc1 1875253146 PJCFAGLIAIZFFE-DHIUTWEWSA-N 440.507 3.538 0 50 IHAA O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 1875255673 NZVHGZKQUNOGJN-AVRDEDQJSA-N 448.485 3.840 0 50 IHAA Cc1cnc([C@@H](C)N2CCN(C(=O)c3nn(-c4ccc(C(C)C)cc4)cc3O)CC2)s1 1875265084 KPZWJYPHJITYBW-QGZVFWFLSA-N 439.585 3.985 0 50 IHAA O=C([C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]2C1(F)F)N1CCC([C@@H]2CCCN(c3ccncn3)CC2)CC1 1875338217 PXYMUQOIOHUJSH-LOCTXEPASA-N 430.543 3.859 0 50 IHAA Cc1c(C(=O)N2CCC3(CCc4c(O)nc(C5CC5)nc43)CC2)c2cc(O)ccc2n1C 1940196614 VRJAESPTVVVSHS-UHFFFAOYSA-N 432.524 3.686 0 50 IHAA COc1ccccc1N=c1[nH]c(-c2ccccc2)c(CC(=O)NC2(C(=O)O)CCC2)s1 2325852052 QXLFGZIOMZFDLP-UHFFFAOYSA-N 437.521 3.650 0 50 IHAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1 893928 FCRUFCLMJHBPEH-UHFFFAOYSA-N 431.901 3.578 0 50 IHAA CC(C)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 1187249 RMAHJELAMQTIFP-UHFFFAOYSA-N 425.348 3.977 0 50 IHAA CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(Br)cc3)sc2c1 2501549 CRKMGTFXFLAMJK-UHFFFAOYSA-N 425.329 3.644 0 50 IHAA CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 2812014 BMCCWWPVGSDIEO-UHFFFAOYSA-N 447.007 3.730 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 11664450 BWZGXNPDLIZUPB-UHFFFAOYSA-N 425.529 3.543 0 50 IHAA Cc1ccc([C@H](C)CCN2CCC([C@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)o1 11815565 AWGZMYJXGUQGEO-GYCJOSAFSA-N 427.520 3.754 0 50 IHAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CCC[C@@H](CN2CCCCC2)C1 11873738 XGQZSOCSKVNIKE-FQEVSTJZSA-N 449.599 3.993 0 50 IHAA CC[C@H]1CCCCN1C(=O)c1sc2ncnc(NCCCN3CCCC3=O)c2c1C 12025122 XUKAIDXAXPAKKQ-INIZCTEOSA-N 429.590 3.829 0 50 IHAA CC(C)Cn1c(CNC(=O)c2n[nH]c3c2CCC3)nnc1SCc1ccccc1F 12240842 KIOTTXTZEYECTA-UHFFFAOYSA-N 428.537 3.507 0 50 IHAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)CCc2c(C)nc3ncnn3c2C)C1 12752729 IAGFTRRDULKBFK-KRWDZBQOSA-N 439.947 3.757 0 50 IHAA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1cccn1-c1cccnc1)CC2 14753251 FPOOZPJUIUYMCA-UHFFFAOYSA-N 441.535 3.852 0 50 IHAA O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc(Br)cc2)CC1 19831346 CQDMRSPKGVGKGJ-UHFFFAOYSA-N 429.767 3.609 0 50 IHAA O=C(c1csc2nc(-c3ccccc3)cn12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20451132 MKVDSXKEODBFCS-UHFFFAOYSA-N 446.532 3.750 0 50 IHAA COc1ccc(CCc2ccc(NC(=O)[C@H]3CS(=O)(=O)c4ccccc4C3=O)cc2)cc1 44125977 NDJBQYBQCLKPTC-QFIPXVFZSA-N 449.528 3.705 0 50 IHAA CCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1Cl 113260061 YHNUTRJSCOJJKX-UHFFFAOYSA-N 443.887 3.731 0 50 IHAA CC(C)[C@@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C(C)C 334162187 PDYVHKHRQFUFBX-DENIHFKCSA-N 447.539 3.571 0 50 IHAA CCc1ccnc(-c2noc(-c3ccc(NS(=O)(=O)c4cccs4)cc3O)n2)c1 436599760 YXYKFGOKCPDDQT-UHFFFAOYSA-N 428.495 3.929 0 50 IHAA COCC[C@]1(NC(=O)N[C@H](C)c2cccc(NC(=O)Cc3ccccc3F)c2)CCOC1 444845126 DWWRYMRBWNNXIY-OSPHWJPCSA-N 443.519 3.563 0 50 IHAA O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N[C@@H]1CCO[C@@H](c2ccccc2)C1 462253138 GUQFTLJRIWCFNY-FGZHOGPDSA-N 443.507 3.586 0 50 IHAA COc1cccc([C@@H]2CCN(S(=O)(=O)c3ccc(-c4onc(C)c4C)o3)C2)c1OC 952989903 DTOITHHARIUQNV-OAHLLOKOSA-N 432.498 3.747 0 50 IHAA C[C@@]1(c2cccc(CNC(=O)N3CCc4c(-c5ccccc5)cccc43)c2)NC(=O)NC1=O 1320290732 ZAEABSHVKMMAGE-SANMLTNESA-N 440.503 3.681 0 50 IHAA COc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2c[nH]nc2-c2cc(C)ccc2C)cc1OC 1529115212 ZLUKIVRRUJKANJ-ILBGXUMGSA-N 437.540 3.645 0 50 IHAA COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cc(OC)c1OC 783861 FCZQDQGDSMGMPO-UHFFFAOYSA-N 432.904 3.857 0 50 IHAA CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1OC 791367 ZLLMJRVPQVSRGN-NRFANRHFSA-N 435.484 3.622 0 50 IHAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(OC)ccc2OC)cc1 845566 WZUJQHSSOFNAQW-FQEVSTJZSA-N 427.526 3.534 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1 916224 QKRVMHMAJCADNJ-UHFFFAOYSA-N 431.901 3.578 0 50 IHAA COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1OC 1111377 SDJHPWCGKGOYPA-LJQANCHMSA-N 448.475 3.526 0 50 IHAA COc1cccc2c1N(C(=O)CN1C(=O)CCC1=O)C(C)(C)c1ssc(=S)c1-2 2230242 SPXSQTQJWMCGFB-UHFFFAOYSA-N 434.564 3.945 0 50 IHAA CC[C@@]1(C2CCN(Cc3cccc(F)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11783880 WCPVWQJZFIBFTF-QHCPKHFHSA-N 444.576 3.746 0 50 IHAA CC[C@@]1(C2CCN(Cc3ccsc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12036098 KCCLGBQFRJSVOS-NRFANRHFSA-N 432.615 3.668 0 50 IHAA C[C@H](CNC(=O)c1cccc(Cl)c1)Oc1cccc(CN(C)Cc2cnn(C)c2)c1 12162251 RPGVQNRXTMJNGD-QGZVFWFLSA-N 426.948 3.903 0 50 IHAA COc1ccc(-c2nn(-c3ccccc3)cc2CNCCSc2nncn2C)c(F)c1 12315176 MHXCCDWIJXIBTL-UHFFFAOYSA-N 438.532 3.697 0 50 IHAA Cc1cccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)n1 12579657 CCJXSXRAGYSBGU-RUZDIDTESA-N 433.596 3.891 0 50 IHAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)N3CCCN(C=O)CC3)cc2Cl)CC1 12588319 NANMTIQBZPYJRD-UHFFFAOYSA-N 435.996 3.534 0 50 IHAA Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 14537328 BHOFMYXMYBUWDU-SFHVURJKSA-N 435.597 3.817 0 50 IHAA O=C(Cn1ccc2c(Br)cccc21)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 206411556 IFTKGFIWJHZLDZ-GOSISDBHSA-N 440.297 3.697 0 50 IHAA Cc1ccc(-c2csc(NC(=O)c3nc(C)n(-c4n[nH]c(C(F)(F)F)n4)n3)n2)c(C)c1 474581016 UJOIHUNSLSJVSO-UHFFFAOYSA-N 448.434 3.705 0 50 IHAA CN1CCN(Cc2ccc(-c3cccc(C(=O)Nc4ccccc4CC(=O)O)c3)cc2)CC1 1777699095 UTWXDNZWMQAUKL-UHFFFAOYSA-N 443.547 3.980 0 50 IHAA Cc1nc2c(N3CCCOc4cccc(c4)CC[C@@H]4CCCCN4C(=O)C3)ncnc2o1 1857698674 CRNCSIRWTKQXJX-IBGZPJMESA-N 435.528 3.529 0 50 IHAA CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C(=O)O)cc1 2325875907 FMIWZLHMUKUAGU-FOIQADDNSA-N 432.879 3.898 0 50 IHAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1 997869 WFCIJJYAFCPOLZ-UHFFFAOYSA-N 426.281 3.857 0 50 IHAA CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccnc2)nc1C 1130873 DKMRAOISBGKHAY-KRWDZBQOSA-N 447.472 3.879 0 50 IHAA Cn1c(=O)c2c(nc(Oc3ccc(C(C)(C)C)cc3)n2Cc2cccc(F)c2)n(C)c1=O 1183452 DXSWIPVGTJNSLO-UHFFFAOYSA-N 436.487 3.711 0 50 IHAA COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1 1190641 VLGCBTDXYBZAHN-DEDYPNTBSA-N 430.460 3.511 0 50 IHAA CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Cl)c1O 2479074 KZHPHANDFJSLDO-UHFFFAOYSA-N 435.904 3.900 0 50 IHAA C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCCC(=O)Nc2ccccc2)n1C 2886316 BNOSXXLSYUNFHO-CQSZACIVSA-N 427.505 3.566 0 50 IHAA COc1ccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)cc1 4163797 IALIIKWONGTJQF-QGZVFWFLSA-N 443.219 3.959 0 50 IHAA CC(C)C[C@@]1(C2CCN(Cc3ccncc3)CC2)NC(=O)N(CCc2cccs2)C1=O 12165001 NJFRBBDMUNWZLV-DEOSSOPVSA-N 440.613 3.935 0 50 IHAA Cc1cc(C)cc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 16269044 RGLOTMWTOYKZIB-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA CN1CCN(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2Cl)CC1 20600445 WKXHOMYEEQOYFN-VWLOTQADSA-N 436.987 3.933 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)nc(C)n2)n1 67612669 FLAYTIVPDWTFNG-UHFFFAOYSA-N 432.572 3.847 0 50 IHAA Cc1cc(C)n(-c2ccc(N3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)nn2)n1 67613020 SKCWCGYQGMLVHA-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA COc1ccc(Cl)cc1C(=O)NC1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1 169772272 JWRBKHODNSFJQG-UHFFFAOYSA-N 428.842 3.865 0 50 IHAA Cc1oc(-c2cccs2)nc1CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O 170592141 BKDOSGGSJQXHBD-KRWDZBQOSA-N 427.457 3.687 0 50 IHAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC)c(OC)c5)no4)cc3CO2)cc1 263618416 SXIMRDQHXMCVCH-OAQYLSRUSA-N 434.452 3.897 0 50 IHAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N[C@@H]4Cc5cccc(O)c5C4)cc3C2=O)c1 430249041 MWLJGGBBCCIUAX-GOSISDBHSA-N 426.472 3.707 0 50 IHAA C[C@@H]1c2ccccc2CCN1c1nnc(-c2nnc(O)c3ccccc23)n1C[C@@H]1CCCO1 461181719 TZVTYYHGXVVZQM-AEFFLSMTSA-N 442.523 3.897 0 50 IHAA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)N1CCc2c(cccc2C(C)C)C1 474685067 VWFMNMLFCIJYOW-GOSISDBHSA-N 430.574 3.573 0 50 IHAA O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1cncc(C(=O)NC[C@H]2[C@H]3c4ccccc4C[C@H]32)c1 486749267 ZQGXEEQNCMRNSH-NVWBJHIXSA-N 449.554 3.713 0 50 IHAA CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CCC(=O)[C@@H](C)C2(C)C)c(C(F)(F)F)c1 781312158 CMGYSSLGDLOVER-RISCZKNCSA-N 442.434 3.787 0 50 IHAA CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491634 OTNAVSJAMNLXPF-SATZIVDQSA-N 432.557 3.744 0 50 IHAA C[C@H](Cc1nc(-c2ccccc2)no1)NC(=O)N[C@@H](c1cccc(F)c1)c1nccn1C 1875253884 VCXZNBRQGDISEV-QRWLVFNGSA-N 434.475 3.629 0 50 IHAA O=C([C@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)N1CCc2cncnc2CC1 1875264694 DCHWQJBNMLPZDL-OZXSUGGESA-N 440.547 3.584 0 50 IHAA COC(=O)c1cc(F)c(Br)cc1NC(=O)N(C)CCOc1ccccc1 1875357594 MVTSMALMXAVCAU-UHFFFAOYSA-N 425.254 3.918 0 50 IHAA CC(C)(C(=O)N[C@H]1CCOC2(CCS(=O)(=NC(=O)c3ccoc3)CC2)C1)C1CCC1 2332238289 KFCUZXXGQWKSTB-KLJXIMFWSA-N 436.574 3.542 0 50 IHAA CCOc1nc(NC(=O)NC(=O)c2cccc(C(F)(F)F)c2)nc(-c2ccccc2)n1 719120 KVZROJBXKDNRLQ-UHFFFAOYSA-N 431.374 3.918 0 50 IHAA O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)NC2CCCCC2)ccc1Cl 6171861 MRGXWZBAWRDYKN-UHFFFAOYSA-N 436.917 3.902 0 50 IHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2csc(C)n2)c2c(c1)nc(C1CCC1)n2C 11881292 XFPLKKWFBAVGGH-GFCCVEGCSA-N 441.557 3.682 0 50 IHAA CCOc1cc(CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)ccc1OC 12030461 YMVZXOHMCRRIGD-FQEVSTJZSA-N 431.621 3.639 0 50 IHAA COC(=O)c1ccc(CN2CCC(c3nnc(SCc4ccncc4)n3C)CC2)cc1 12191293 ALNMFBIUGAEDAB-UHFFFAOYSA-N 437.569 3.669 0 50 IHAA CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNCC(C)C)CC1 12244219 VKXFOFOITNMIMN-UHFFFAOYSA-N 429.561 3.777 0 50 IHAA COc1ccc(NC(=O)CNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)cc1OC 12410019 OFUBYWJFHVRJGS-UHFFFAOYSA-N 442.903 3.545 0 50 IHAA CSC[C@@H](C)N1CCC2(CC1)C(=O)N(CCCc1ccncc1)C(=O)N2CCC(C)C 14744761 KAUSXTLTHPNAPY-HXUWFJFHSA-N 446.661 3.911 0 50 IHAA CCn1c(-c2ccccc2F)nc2cc(C(=O)NCCCn3ccnc3)cc(NC(C)=O)c21 14995395 YZVIGKGBWVZCOM-UHFFFAOYSA-N 448.502 3.837 0 50 IHAA COc1ccc(OC)c(CN2CCN(Cc3ccc(OC)c(Br)c3)CC2)c1 19832111 DOMSYBVTTMXEMY-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA COc1cccc(CN2CCN([C@@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)c1 19837111 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IHAA COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 1050121 OMUJNJUHZHOBJY-UHFFFAOYSA-N 427.478 3.748 0 50 IHAA COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1156393 FKFSKISLPWFMOJ-UHFFFAOYSA-N 426.897 3.527 0 50 IHAA Cc1c(N2C(=O)S/C(=C3\C(O)=Nc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C 1776010 PQZIEMBKOLHNHP-VLGSPTGOSA-N 432.461 3.697 0 50 IHAA Cc1ccc(Cl)cc1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1 2851159 ZBBNRZFJIUBPDI-NSHDSACASA-N 431.739 3.716 0 50 IHAA COc1cc(CN2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)cc(OC)c1 12431818 WAYQIWFJOTZTTG-UHFFFAOYSA-N 440.540 3.648 0 50 IHAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccccc1)CC2 14542589 FKKSLGQARDRQEJ-UHFFFAOYSA-N 434.584 3.969 0 50 IHAA O=c1c2c3c(sc2ncn1CCc1ccc(F)cc1)C[C@@H](NCc1cccnc1)CC3 14888126 UHUHHEOPLKLONF-IBGZPJMESA-N 434.540 3.882 0 50 IHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1=O 14997154 DMMFJZVBZZXBGN-PMACEKPBSA-N 433.552 3.766 0 50 IHAA CC[C@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NCc2ccc(C)cc2)C1 19641204 MHEFXENMIHPJHC-HNNXBMFYSA-N 444.553 3.541 0 50 IHAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccn3-c3ncccn3)C2)c1 23311395 HYBLEOCWJQADML-FQEVSTJZSA-N 433.556 3.585 0 50 IHAA COc1ccc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(C)cc3C)C4)n2)c(OC)c1 169758524 VTGPZUZAZYHMAO-FQEVSTJZSA-N 433.468 3.901 0 50 IHAA CC[C@@H]1NC(=O)N(c2cccc(NC(=O)N3CCCN(Cc4ccccc4)C[C@@H]3C)c2)C1=O 253424928 MOGROSRKMWZGFN-AVRDEDQJSA-N 449.555 3.650 0 50 IHAA Clc1ccc2nc(CN3CCN(c4nccc(OCc5ccccc5)n4)CC3)cn2c1 301888410 RJDWENPIKDDFBU-UHFFFAOYSA-N 434.931 3.679 0 50 IHAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)NCc2ncn(C)n2)cc1 2049513386 MNZPZHGENQOQKD-UHFFFAOYSA-N 427.464 3.644 0 50 IHAA CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)Nc3nnnn32)cc1OCC 936920 BXZFICRMLNUWLE-OAQYLSRUSA-N 435.484 3.503 0 50 IHAA COc1cc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc(OC)c1OC 1175626 HIPQWEFBPQFSQV-UHFFFAOYSA-N 432.432 3.765 0 50 IHAA CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1cccc(Cl)c1 2983579 AGMLYHNBHULHAC-UHFFFAOYSA-N 447.409 3.809 0 50 IHAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(Cc3ccncc3)CC2)n(C)n1 11791364 SJPWJDNXSVGVRE-DEOSSOPVSA-N 431.584 3.719 0 50 IHAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C4Cc5ccccc5C4)CC[C@@H]32)cc1OC 12056509 HOUZINUPKPCOJD-VWNXMTODSA-N 434.580 3.727 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@H](NC(=O)c2cccc(N3CCNC3=O)c2)C1 12072635 GRBXKLKZQLEYOF-OAQYLSRUSA-N 429.524 3.845 0 50 IHAA CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCO3)CC1 12381879 GLWGSXGBOVMRBR-UHFFFAOYSA-N 429.904 3.626 0 50 IHAA Cc1ccc(C[C@]2(CCC(=O)N[C@@H]3CCCN(Cc4ccccc4)C3)CCC(=O)N2)cc1 12451654 FGYOHPXYONRENZ-SQHAQQRYSA-N 433.596 3.747 0 50 IHAA CCOC(=O)N1CCN(C(=O)CCc2nnc(Cc3ccc(-c4ccccc4)cc3)o2)CC1 12594599 YSGQVWIHWXFKDI-UHFFFAOYSA-N 448.523 3.561 0 50 IHAA CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1CN(Cc1cn(C)c3ccccc13)CC2 14731749 XILZXHXSEDOVAG-UHFFFAOYSA-N 433.478 3.587 0 50 IHAA COCC1CCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 14882789 LIQHGWXBONDPGC-DEOSSOPVSA-N 446.975 3.554 0 50 IHAA COCc1c(C(=O)N[C@H]2CCOC(C)(C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1 15070458 AYQZMVRBGQWHAN-HNNXBMFYSA-N 441.557 3.533 0 50 IHAA O=C(CC[C@@H]1CCCN(Cc2cc(F)ccc2F)C1)N1CCN(c2ccccn2)CC1 19148672 QTGNNFIWGVXBJC-IBGZPJMESA-N 428.527 3.701 0 50 IHAA COc1ccc(-n2cc(CNCCN3CCC[C@@H](O)C3)c(-c3ccccc3Cl)n2)cc1 20534318 SYWSXJJABHATIE-HXUWFJFHSA-N 440.975 3.748 0 50 IHAA COc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 20785080 COTMVXBPVSVYST-QHCPKHFHSA-N 449.595 3.672 0 50 IHAA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN([C@H]1CCN(Cc3ccccc3)C1)CC2 23310913 SFZDXOZUXABERL-QHCPKHFHSA-N 444.579 3.741 0 50 IHAA COc1cccc(CCNCc2ccccc2OC[C@@H](O)CN2CCc3ccccc3C2)c1 96879105 VKXRRVTUOUECCA-SANMLTNESA-N 446.591 3.826 0 50 IHAA COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4ccccc4Br)C3)[nH]n2)cc1 169753974 GZUAVMHNONKZJN-HNNXBMFYSA-N 441.329 3.857 0 50 IHAA Cc1ccc(-n2c(C3CCN(C(=O)Cc4c(F)cccc4Cl)CC3)n[nH]c2=O)cc1 169779758 MROZBHZHMJGHFZ-UHFFFAOYSA-N 428.895 3.610 0 50 IHAA CC(C)(C)OC(=O)N1CC=C(CCNC(=O)CCc2nc(-c3ccsc3)no2)CC1 225435332 DKBDIWUBFYTHMC-UHFFFAOYSA-N 432.546 3.804 0 50 IHAA COc1ccccc1C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccco1 225518737 ZYANVAPPKOXNBO-IBGZPJMESA-N 439.493 3.651 0 50 IHAA COc1ccc(CN2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)N(C)C)cc1 245247239 SJSVPRURCVJPEH-DXIQSLLYSA-N 445.972 3.593 0 50 IHAA COc1ccc(NC(=O)C[C@H](c2ccc(OC)c(O)c2)c2c(O)cc(C)oc2=O)cc1 253470711 AJOSWSXQISZEED-QGZVFWFLSA-N 425.437 3.537 0 50 IHAA COc1ccc([C@@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1 263619176 XIIRCNCZBRNZHI-FQEVSTJZSA-N 440.297 3.668 0 50 IHAA O=C(c1n[nH]c2ccccc12)N1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1 1875263684 DUIOHQOHNMSMAX-UHFFFAOYSA-N 435.491 3.531 0 50 IHAA COC(=O)c1cnc(N2CCC[C@@H]3[C@H](NC(=O)[C@@H](C)CC4CCCC4)C(C)(C)[C@H]32)nc1 1875336498 GOOLYMYMLYRAOT-LDTOTXGLSA-N 428.577 3.589 0 50 IHAA CCOC(=O)c1cc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cn1C 2325820463 XUOAZKLMGCTNLI-UHFFFAOYSA-N 445.368 3.952 0 50 IHAA CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Br)cc1 753041 PZTQKEPOQFVJTF-HNNXBMFYSA-N 442.265 3.813 0 50 IHAA biogenic,in-vitro Cc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1 1075757 WZNBZKPDJUMMSQ-UHFFFAOYSA-N 446.507 3.858 0 50 IHAA COc1ccc(CCNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1OC 1121748 ZZTLFVZQIURLBO-UHFFFAOYSA-N 427.570 3.859 0 50 IHAA COC(=O)c1ccc(-c2noc(CN(C)Cc3cccc(-n4nc(C)cc4C)c3)n2)cc1 11813627 PKWYQXPZCMUKLL-UHFFFAOYSA-N 431.496 3.958 0 50 IHAA C[C@@H](CNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)Oc1cccnc1 12318308 GAEOEPXFVHFRSB-FQEVSTJZSA-N 446.551 3.717 0 50 IHAA COc1ccc(OC)c(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccccc2)c1 12382020 DQASRJMFTRRLQC-UHFFFAOYSA-N 448.585 3.696 0 50 IHAA CN(C)C(=O)N1CCC(C(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)CC1 12703901 RRUZVLQIPSVKEV-NRFANRHFSA-N 447.579 3.753 0 50 IHAA O=C(NCc1ccccc1)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2 17094976 NJTLEYCNKYVOGX-CVEARBPZSA-N 426.538 3.996 0 50 IHAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN([C@H]1CCN(Cc3ccccc3)C1)C2 23353666 YCWJEHZIDURYRZ-QHCPKHFHSA-N 449.643 3.844 0 50 IHAA COc1cccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc(F)cc4Cl)C3=O)n2)c1 110951078 NYSHBNHYFGWPDY-HXUWFJFHSA-N 430.823 3.505 0 50 IHAA COc1ccccc1N1CCN(S(=O)(=O)c2cc(C)c(C)cc2Br)CC1 170623932 IHDGPNJTGIKPLQ-UHFFFAOYSA-N 439.375 3.585 0 50 IHAA COc1ccc(N2C[C@@H](C(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)CC2=O)c(OC)c1 253400987 FHSXSNPSRYDCDL-YWZLYKJASA-N 433.508 3.732 0 50 IHAA CC(=O)O[C@H]1C[C@H]2[C@@H](C[C@@H](OC(C)=O)[C@]3(C)CC[C@H](OC(C)=O)[C@H]23)[C@@]2(C)CCC(=O)C[C@H]12 254478203 AEBGBTLRZFVRJG-ZSXHLVCCSA-N 448.556 3.613 0 50 IHAA COc1ccc(CN2C[C@H](C(=O)O)C3(CCOCC3)C2)cc1OCc1cccc(C)c1 1857703559 MYDCGXRQIIXNQX-OAQYLSRUSA-N 425.525 3.896 0 50 IHAA O=C(NS(=O)(=O)c1ccc2ccccc2c1Br)c1n[nH]cc1C1CCC1 1875336357 XVRYDWIZDORSKO-UHFFFAOYSA-N 434.315 3.712 0 50 IHAA CCOC(=O)[C@@H]1c2ccc(OC[C@H]3C[N@@]3CC(C)C)cc2CCN1C(=O)OC(C)(C)C 1875385647 YAODZILUCNQQGJ-DHTSOJEISA-N 432.561 3.803 0 50 IHAA CCOC(=O)c1cc(C(=O)Nc2sc3c(c2C(=O)O[C@@H](C)CC)CCCC3)n(C)n1 650532 DZXQBVOOTRLASZ-LBPRGKRZSA-N 433.530 3.745 0 50 IHAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 910799 RGKLSPLYOXOCEV-UHFFFAOYSA-N 448.516 3.559 0 50 IHAA Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)c(C)c1Cl 2778881 NOJMBVPVYJXRLM-JTQLQIEISA-N 433.965 3.518 0 50 IHAA COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1Br 2813776 FUNWMTNILQRVOU-UHFFFAOYSA-N 430.389 3.978 0 50 IHAA CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)COc3ccccc3)c2C(N)=O)C1 2881062 WZUQJHQIZOAPIZ-ZDUSSCGKSA-N 445.610 3.890 0 50 IHAA C[C@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccccc1)S(C)(=O)=O 2938657 NFHOHLNIFUOFOK-OAHLLOKOSA-N 426.991 3.544 0 50 IHAA Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC(C)C)CC3)s2)cc1 8605293 NWLFBAVHHJECNF-UHFFFAOYSA-N 438.601 3.990 0 50 IHAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NC1Cc2ccccc2C1 9504705 NMIDAVJLJVTEEZ-UHFFFAOYSA-N 427.533 3.705 0 50 IHAA Cc1sc2ncn(CC(=O)NCCCC(=O)Nc3ccc(C(C)C)cc3)c(=O)c2c1C 9775734 XFNMTAXIKOSPSM-UHFFFAOYSA-N 440.569 3.733 0 50 IHAA O=C(NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2 11839364 IPSYOGJNOVLZEC-RUZDIDTESA-N 430.504 3.824 0 50 IHAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2C1CCN(CCc2ccccc2)CC1 11909045 YBQLUAJONBVKMD-GMAHTHKFSA-N 439.987 3.845 0 50 IHAA COc1cc2c(cc1OC)CN(C1CCN(Cc3nc(-c4cccs4)no3)CC1)CC2 12591506 AKVNPFVILRRQSM-UHFFFAOYSA-N 440.569 3.838 0 50 IHAA O=C(CCC1CCN(Cc2ccc3nonc3c2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12707773 XKUFVIADJZEJSZ-HSZRJFAPSA-N 447.583 3.606 0 50 IHAA COc1ccccc1NC(=O)c1c(NC(=O)C2CCN(C(C)=O)CC2)sc(C)c1C 13321686 CVQVFEWRGHLSIH-UHFFFAOYSA-N 429.542 3.823 0 50 IHAA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1ccc(NC(C)=O)cc1)CC2 14539853 DANJYCMKTFQHOT-UHFFFAOYSA-N 432.524 3.625 0 50 IHAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2 20774406 KGTPHYMIAPHWCQ-IBGZPJMESA-N 443.498 3.725 0 50 IHAA COc1ccccc1C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccco1 225518707 ZYANVAPPKOXNBO-LJQANCHMSA-N 439.493 3.651 0 50 IHAA Cc1ccc(OCC(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)c2c1[C@H](C)CC2=O 230015759 OTNWBMMBHCSSIZ-PMPSAXMXSA-N 443.569 3.768 0 50 IHAA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 248157856 MZGVLPUBHKJFOJ-YCAMKHIRSA-N 435.483 3.757 0 50 IHAA CN(C(=O)c1ccncc1)c1ccc(CNC(=O)c2ccn(-c3ccc(F)cc3)n2)cc1 736042199 WUGITYIEQOPQBO-UHFFFAOYSA-N 429.455 3.613 0 50 IHAA O=C(O)c1ccc(S(=O)(=O)N[C@H]2CCc3ccc(Br)cc32)cc1Cl 2325876090 KOVOIEKBEQKNEL-HNNXBMFYSA-N 430.707 3.767 0 50 IHAA COCc1csc(C(=O)N2CCC[S@](=O)(=NC(=O)[C@H]3CCCC(F)(F)C3)CC2)c1 2332239110 WZUXZIPFJIVHQO-PEGYKEAPSA-N 448.557 3.561 0 50 IHAA Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCc2ccccc21 8588018 MIMPCXYJQSQTNH-JOCHJYFZSA-N 434.927 3.902 0 50 IHAA CN1C(=O)N(C)C(=O)C(CCc2ccncc2)(C(c2ccccc2)c2ccccc2)C1=O 9353299 ZMSWBCVBICWZQE-UHFFFAOYSA-N 427.504 3.883 0 50 IHAA COc1cccc(CCc2nnc(CCC(=O)N(C)C3CC(C)(C)NC(C)(C)C3)o2)c1 12373619 MCLVPKOWLFFDHM-UHFFFAOYSA-N 428.577 3.564 0 50 IHAA CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2cccc(F)c2)CC1 12864319 MFQUGRVGKINGDK-UHFFFAOYSA-N 425.504 3.847 0 50 IHAA CCOC(=O)c1nn(CCC(C)C)c2c1CN(C/C=C/c1ccc(O)c(OC)c1)CC2 14543091 GZILNNIZZFUUGY-VOTSOKGWSA-N 427.545 3.892 0 50 IHAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1cn2c(n1)SCC2 20991912 DWPNGUUCOTWYBI-QFIPXVFZSA-N 434.565 3.631 0 50 IHAA CCOP(=O)(OCC)c1ccnc(-c2cc(P(=O)(OCC)OCC)ccn2)c1 33989423 BBFROMDCBUIPCU-UHFFFAOYSA-N 428.362 3.926 0 50 IHAA in-vitro CCCON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188171 QZCCUIFTKHYFJX-XGMKGGNISA-N 427.926 3.775 0 50 IHAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)c2ccc3c(c2)CCC(=O)N3)c1 755205536 JQHINUWLVTWYPY-XMMPIXPASA-N 430.504 3.956 0 50 IHAA COC(=O)[C@H](OC(=O)c1cnn(-c2ccc(F)cc2)n1)c1ccc(F)c(C(F)(F)F)c1 1875328242 HMJPDWXFMNUMSC-MRXNPFEDSA-N 441.312 3.635 0 50 IHAA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(C)s1 816154 MQWANLASEIDCQK-UHFFFAOYSA-N 443.521 3.787 0 50 IHAA COCc1c(C(=O)NCCc2nc3ccccc3[nH]2)c(=O)cc(C)n1CC1CCCCC1 11910799 XTWVTSOCBONBEQ-UHFFFAOYSA-N 436.556 3.732 0 50 IHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2c(C)noc2C)O3)n1 12125544 PFQFSLVUIVKOFL-HNNXBMFYSA-N 444.944 3.786 0 50 IHAA CC[C@H](C)n1cc(C(=O)NC2Cc3ccccc3C2)c(=O)c(C(=O)N2CCCCCC2)c1 12333783 NNRKESFBFFYQIV-SFHVURJKSA-N 435.568 3.733 0 50 IHAA O=C(NC1CCCC1)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)sc2c1CCC2 17097116 PSSBOJMQGNBQBN-SRZVHWMBSA-N 430.570 3.985 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(Cc3ccc(-n4cccn4)cc3)C2)CC1 20452554 AZKWZUHYGCCIQV-DEOSSOPVSA-N 431.584 3.668 0 50 IHAA O=C1CC[C@@H](N2CCC[C@H](c3ccccc3)C2)CCN1CCS(=O)(=O)c1ccccc1 39455222 PPWICZKTHDRNCB-XZOQPEGZSA-N 440.609 3.721 0 50 IHAA O=C1C[C@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1cccc(Br)c1 100511201 VTIHBABYZWAUFQ-SFHVURJKSA-N 448.748 3.557 0 50 IHAA Cc1c(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@H]3C2)ccc2c3c(c(=O)oc12)CCCC3 238882232 CUWCCCONWHQQCC-FIAZIHOUSA-N 439.552 3.901 0 50 IHAA biogenic COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 253630268 UFLGBWVTNSPCFH-FAIOCQOHSA-N 442.984 3.527 0 50 IHAA O=C([C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 474425131 DUTPHCNFOLRNSO-HJPMPANDSA-N 442.485 3.848 0 50 IHAA O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1 1083817452 DFULPGUTXZTYKA-UHFFFAOYSA-N 440.469 3.879 0 50 IHAA in-vitro O=C(c1cccnc1SCCc1ccccc1)N1CCO[C@H](CO)[C@H]1c1ccccc1 1529103520 CUOVDMNGGAKCGO-DHIUTWEWSA-N 434.561 3.991 0 50 IHAA Cc1ccc(NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)cc1C 1775953555 ATHCHAZVWVEPPU-VSKRKVRLSA-N 437.515 3.723 0 50 IHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3cn(C)c4ccccc34)CCSCC2)o1 1776111642 IXNKJPTUPKEOJB-UHFFFAOYSA-N 440.565 3.659 0 50 IHAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2ccc(C(C)(C)C)cc2)C1 1857686896 GXYWFNJBFUTNQX-ONBPZOJHSA-N 441.660 3.813 0 50 IHAA O=C(NCCc1noc2ccccc12)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 1875279483 NKHZOZPGLJYUBZ-UHFFFAOYSA-N 425.444 3.597 0 50 IHAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccn1 1063397 CMOGHUIKHQDFBH-JOCHJYFZSA-N 437.293 3.852 0 50 IHAA CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 1138165 MKINKIJKMMRCEL-CYBMUJFWSA-N 426.922 3.541 0 50 IHAA COc1cccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@@](O)(C(F)(F)F)C2)c1 1152002 JIQJEHAVAKUFQP-KRWDZBQOSA-N 443.219 3.959 0 50 IHAA Cc1ccc(Cn2cc(-n3c(S)nnc3[C@H](C)n3cc(Br)cn3)cn2)cc1 2809655 XDHVLGYHHVNITI-ZDUSSCGKSA-N 444.362 3.678 0 50 IHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)nc(C)n1 2902764 MIKSJIOZXAZMFS-UHFFFAOYSA-N 446.916 3.565 0 50 IHAA O=C(c1nc2sccn2c1CN1CCC(OCc2cccnc2)CC1)N1CCCCC1 12316788 PQZJLEPIXHBUFA-UHFFFAOYSA-N 439.585 3.598 0 50 IHAA CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 12379643 QUVLBTLFWVIOGI-MRXNPFEDSA-N 438.915 3.809 0 50 IHAA COc1cccc(OC[C@H]2CCCN(C(=O)c3cn(Cc4c(F)cccc4F)nn3)C2)c1 12387568 XFQQEFTWRZGJQM-INIZCTEOSA-N 442.466 3.544 0 50 IHAA COC(=O)c1sc2nc(CN(C)Cc3ccno3)ccc2c1NC(=O)c1ccco1 14974593 CSJWEWFOOWODSW-UHFFFAOYSA-N 426.454 3.548 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3cc(C)ccc3-n3cccn3)C2)CC1 20166204 ZBLJLRHSTUASQT-XMMPIXPASA-N 445.611 3.976 0 50 IHAA CCOc1cc(C(=O)O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 227174083 SKRIHQJXEVXPGL-UHFFFAOYSA-N 435.679 3.967 0 50 IHAA CCOC(=O)NC(=O)CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 334160368 CBYFDAVHCYQKMQ-UHFFFAOYSA-N 435.509 3.587 0 50 IHAA CC1=CC(C)(C)N(C(=O)CSc2nnnn2-c2ccccc2)c2cc3c(cc21)OCCO3 334161165 VJZABEBHOOAYPL-UHFFFAOYSA-N 449.536 3.754 0 50 IHAA O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H](CCO)c1cccc(C(F)(F)F)c1 1310817567 QNBGUEDTCUOOMB-AWEZNQCLSA-N 430.452 3.696 0 50 IHAA CC(C)(C)OC(=O)c1cccc(CN=c2[nH]c(=NC[C@H]3CCCO3)c3ccccc3[nH]2)c1 2325852600 MFGBQGVUUCCSTE-LJQANCHMSA-N 434.540 3.632 0 50 IHAA CCN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 1061662 KHAZIBWOGWOWDW-UHFFFAOYSA-N 431.739 3.752 0 50 IHAA CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)c1 1111557 DRBXGJZCONKRRU-UHFFFAOYSA-N 438.977 3.957 0 50 IHAA COc1ccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 1153520 MIOOETRIXCUKPF-DLBZAZTESA-N 427.309 3.614 0 50 IHAA CC(C)(C)OC(=O)N[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2560680 MVWPBNQGEGBGRF-LJQANCHMSA-N 426.469 3.503 0 50 IHAA biogenic CC(=O)N(C)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 2761979 RZGZEMDYAJOAHD-UHFFFAOYSA-N 427.302 3.929 0 50 IHAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1 2864879 BUVHGXGDPKSYNX-UHFFFAOYSA-N 426.469 3.887 0 50 IHAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)[C@@H]3CC(=O)c4ccccc43)O2)CC1 12002711 SGAVVZLEKYUVKW-NZQKXSOJSA-N 448.563 3.695 0 50 IHAA O=C(NCCc1cccnc1)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 12190958 LAXQPTFBEPSJLZ-UHFFFAOYSA-N 428.471 3.713 0 50 IHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)C(C)(C)C)CC2=O)cc1 14538217 FBFRXVDLXHHQJW-NRFANRHFSA-N 442.531 3.637 0 50 IHAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O 14975148 FIUJBOINKJXRMK-JOCHJYFZSA-N 443.547 3.666 0 50 IHAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 38530651 TVRYHBKCQSKYKQ-UHFFFAOYSA-N 441.579 3.948 0 50 IHAA COC(=O)[C@@H](c1cc(F)c(F)c(F)c1)N(C)CC(=O)N[C@H](c1ccc(C)cc1)C1CC1 230124812 IHNUACMOVHBJPK-FGZHOGPDSA-N 434.458 3.826 0 50 IHAA COc1ccc([C@H]2Cn3nnc(C(=O)Nc4ccc(C)cc4Br)c3CO2)cc1 263618780 VNGPAJBMDWWHDV-GOSISDBHSA-N 443.301 3.881 0 50 IHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)CCc1cccnc1)C2 299769209 MBUSMVKIZKTHCH-FQEVSTJZSA-N 430.504 3.896 0 50 IHAA Cc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)c(C)s2)n2nc(C)cc2n1 794741634 CKIOFWHPPDREHH-UHFFFAOYSA-N 432.509 3.915 0 50 IHAA COc1cc(-c2nc(-c3ccc(O)cc3OC)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526767 XJILLRUEYDDWID-UHFFFAOYSA-N 436.420 3.806 0 50 IHAA COC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)sc2c1[C@@H](C(=O)OC)CC2 1778252 QZMVCWOAJDDBIM-HNNXBMFYSA-N 447.509 3.544 0 50 IHAA O=S(=O)(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(Br)s1 2776893 SDBPJAUKHQFPDM-UHFFFAOYSA-N 433.740 3.605 0 50 IHAA C[C@@H](Cn1cc(Br)cn1)c1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2808367 ZJWZNMLDLNVNAO-ZDUSSCGKSA-N 444.362 3.564 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(SC)c2)C1 2873599 MCWCYDVUMKJDCA-MRXNPFEDSA-N 434.583 3.765 0 50 IHAA COC(=O)[C@]1(C(F)(F)F)N=C2C=CC(Br)=CN2C(c2ccc(F)cc2)=N1 3618103 PBIRLXWFIBNXAA-HNNXBMFYSA-N 432.171 3.524 0 50 IHAA COc1ccc(C(=O)COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 4590943 RBUCWWSWITZUDG-HJFDCUHHSA-N 425.525 3.629 0 50 IHAA COc1ccc(F)c(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1 11998456 AASLYRJOZJNEEV-FQEVSTJZSA-N 440.563 3.570 0 50 IHAA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1c(C)noc1C 12040193 DISBCULOIATWKF-UGKGYDQZSA-N 431.492 3.526 0 50 IHAA Cc1c(C(=O)N2C[C@H](C)O[C@H](C)C2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12078886 COCAKGGCVVSQKI-BETUJISGSA-N 440.525 3.590 0 50 IHAA C[C@@H](Cc1ccccc1F)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N(C)C)c1 14994092 HALFDGHQOHGZNZ-KRWDZBQOSA-N 434.515 3.896 0 50 IHAA COc1cccc(CCNc2ncnc3sc(C(=O)N4CCC(CO)CC4)c(C)c23)c1 15002997 DVEFKOAZCSUDIC-UHFFFAOYSA-N 440.569 3.507 0 50 IHAA CN(Cc1ccsc1)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 15008890 NNHCDKUBHQAIBS-UHFFFAOYSA-N 425.598 3.871 0 50 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CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc(C(=O)N(C)C)c1C 657016 ATRJHXNHUYYDFT-UHFFFAOYSA-N 439.331 3.950 0 50 IHAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1 778467 JQIBQSKQOJZYQW-UHFFFAOYSA-N 448.508 3.671 0 50 IHAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4C)c3N2)cc1 884602 MKDBPYVBBMZOHP-ROUUACIJSA-N 432.450 3.824 0 50 IHAA COc1cccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 972666 ZPEBUJQVHIZADH-UHFFFAOYSA-N 438.549 3.690 0 50 IHAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN5CCC[C@@H]5C4)c3n2)cc1 2753479 MHNNEIFFBMDCCR-MRXNPFEDSA-N 429.446 3.644 0 50 IHAA NS(=O)(=O)c1ccc(CCNC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 8873543 YDMRHDOXVOGOFL-NRFANRHFSA-N 426.563 3.526 0 50 IHAA Cc1ccnn1CC(=O)NCc1nnc(SCc2ccccc2Cl)n1CC(C)C 12056742 HDVUJCHDXAECKT-UHFFFAOYSA-N 432.981 3.701 0 50 IHAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3cccc4ccccc34)CC2)O1)c1ccccn1 12127111 UFJMVZIPZHEZCA-HXUWFJFHSA-N 429.520 3.819 0 50 IHAA CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1 15942122 DUPJHLVVNNZTIZ-UHFFFAOYSA-N 429.546 3.939 0 50 IHAA O=C(c1[nH]nc2ccccc12)N1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1 110333190 LDJVALRCBPLTEJ-UHFFFAOYSA-N 435.491 3.531 0 50 IHAA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nc3cccnc3[nH]2)c1 218228806 XUKNVYXNTXLTEN-GOSISDBHSA-N 444.447 3.882 0 50 IHAA COc1cccc2c(=O)c(C)c(C(=O)N3CCC[C@H](CN(C)C(=O)OC(C)(C)C)C3)[nH]c12 225615540 CWFRQBLZCAQINQ-MRXNPFEDSA-N 443.544 3.564 0 50 IHAA C[C@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 248382535 XGGYIMPWPBHKIG-ZYNAIFEFSA-N 443.617 3.941 0 50 IHAA CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1 252508869 XWHFAMPRUKSDRK-HRTMPFAESA-N 447.583 3.535 0 50 IHAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O 253623748 JMTFYPAHXKIFAX-CYBMUJFWSA-N 444.528 3.587 0 50 IHAA CCc1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(O)nc(=O)n3CC(C)C)s1 478975127 FWQZOVYETJLNIO-UHFFFAOYSA-N 426.542 3.584 0 50 IHAA CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)cc1 630743 YRMLZIZCBRCMOR-UHFFFAOYSA-N 437.565 3.788 0 50 IHAA O=C1C=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Cl)c1 850775 YQRLWFKUASGAGO-UHFFFAOYSA-N 435.833 3.938 0 50 IHAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1 915771 VHHOJBQZHAUFIJ-GXDHUFHOSA-N 445.225 3.743 0 50 IHAA CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 982740 HPPWIPYYGDPPSV-UHFFFAOYSA-N 441.484 3.618 0 50 IHAA Cc1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c(=O)n(-c2ccccc2)n1C 2781007 JDTTVAWRVCPKQM-UHFFFAOYSA-N 438.438 3.594 0 50 IHAA Nc1nnc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)s1 2848079 AOVXXCVXRPDPSW-UHFFFAOYSA-N 428.362 3.737 0 50 IHAA Cc1nc(N2CCC[C@H]2C(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)nc2ccccc12 11841485 CJIDCAXVMAMRCN-DQEYMECFSA-N 444.579 3.749 0 50 IHAA O=C1CC[C@H](C(=O)N2CCC(Cn3cccn3)CC2)CN1Cc1cccc(C(F)(F)F)c1 11944702 IPEAGWLOFLTZNI-IBGZPJMESA-N 448.489 3.579 0 50 IHAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(C(=O)c1ccsc1)CC2 12135670 COLCGRGGBAUROY-OAQYLSRUSA-N 438.593 3.855 0 50 IHAA COc1cccc(-c2cc(CC3(O)CCN(Cc4ccc(-c5ccn[nH]5)o4)CC3)on2)c1 12316512 FLNNYRORAYPITQ-UHFFFAOYSA-N 434.496 3.903 0 50 IHAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(Cc1nccs1)CC2 12450395 YAACJZDLBAGVGL-HXUWFJFHSA-N 425.598 3.610 0 50 IHAA Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)C(=O)c4ccccc4)CC3)c2)s1 15079897 FINHVAJRAOPRBA-UHFFFAOYSA-N 434.521 3.574 0 50 IHAA COCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(F)c(F)c(F)c1)C3 23129696 NQQKQVSEVPEUPH-CYBMUJFWSA-N 437.487 3.559 0 50 IHAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169301712 LIZVVNFAFNWMLU-VQHPVUNQSA-N 438.311 3.672 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4ccc(OC)cc4OC)C3)[nH]n2)cc1 169753915 LSZDCHSKGUNZOE-QGZVFWFLSA-N 436.512 3.501 0 50 IHAA CN(C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 170636970 TVVXSNKXYHGULA-ZCNNSNEGSA-N 432.517 3.512 0 50 IHAA O=C(c1cc2sc(N3CCCC3)nc2s1)N1CCN(Cc2cccc(O)c2)CC1 225421321 KXMBVQBJBAFZDC-UHFFFAOYSA-N 428.583 3.622 0 50 IHAA C[C@@H](c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)Cc1cccc(Br)c1 225833174 AQFSEJRTGRDZNC-AWEZNQCLSA-N 435.347 3.553 0 50 IHAA Cc1cccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239046962 GADQCFHJTLPHNF-CLZKWMEGSA-N 426.516 3.598 0 50 IHAA NC(=O)N[C@@H](CC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1)c1ccccc1 1875262435 AVXBSLLSUVGZCS-SFHVURJKSA-N 435.446 3.875 0 50 IHAA COC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(C)OC3 985738 BQZHGHYKDOBAMC-UHFFFAOYSA-N 430.551 3.623 0 50 IHAA Cc1ccc(N([C@@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1C 1073092 VEQNKWAEAKUOAD-AWEZNQCLSA-N 425.348 3.859 0 50 IHAA COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(Br)c2)ccc1Cl 1120080 ZUHNZAJLBKLAPT-UHFFFAOYSA-N 434.695 3.699 0 50 IHAA Cc1ccc(Cn2cc(-n3c(S)nnc3-c3nn(C)c(C)c3Br)cn2)cc1 2808261 CPTAVEZWDDWERY-UHFFFAOYSA-N 444.362 3.581 0 50 IHAA O=C(CSc1ncc(-c2ccccc2)nn1)Nc1nnc(COc2ccccc2)s1 2864488 JDNYSICCRGZVAL-UHFFFAOYSA-N 436.522 3.700 0 50 IHAA CCOc1ccccc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(SC)cc1 3105626 IIDMWFZBBIERND-UHFFFAOYSA-N 434.583 3.625 0 50 IHAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(-c4ncc[nH]4)s3)C2)cc1OC 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0 50 IHAA CCn1ncc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c1C(F)(F)F 241588518 PDVAVEPGIXIHOQ-HDJSIYSDSA-N 432.487 3.983 0 50 IHAA Cc1cn(C[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)nc1=O 253496493 HASJNHZUZNABTN-DEOSSOPVSA-N 442.515 3.627 0 50 IHAA COC(=O)[C@@H]1CN(C(=O)c2cccc(CN3CCCC3)c2)C[C@H]1c1ccc(Cl)cc1 328593021 JQYLKVCRNYOVOP-FCHUYYIVSA-N 426.944 3.965 0 50 IHAA C[C@@H](NC(=O)CCNC(=O)c1c[nH]c2ccccc12)[C@@H](c1ccccc1Cl)n1cccn1 408517532 KXIHEWJPTQVNGN-MWTRTKDXSA-N 449.942 3.932 0 50 IHAA Cc1nc(C(=O)N2C[C@H](c3ccccc3)[C@@H]3CCCC[C@H]32)nn1-c1n[nH]c(C(F)(F)F)n1 487265949 OKJSZTUTIJOXMD-ARFHVFGLSA-N 445.449 3.511 0 50 IHAA COc1ccc(NC2(C(=O)N3CCNC(=O)[C@@H]3c3cccc(F)c3)CCCCC2)cc1 1506420826 BSQACSJJGSQSSP-NRFANRHFSA-N 425.504 3.649 0 50 IHAA CC(C)Cc1ncc(C(=O)N(C)[C@@H]2CCCC[C@H]2N(C)C(=O)c2cnc(CC(C)C)[nH]2)[nH]1 2325724240 GDTFKKOLPVSBPT-WOJBJXKFSA-N 442.608 3.685 0 50 IHAA O=C(c1ccc(COc2ccc3c(c2)CCC3)o1)N1N=C(C(F)F)C[C@]1(O)C(F)F 655323 HXPMCEKDBBHOLH-FQEVSTJZSA-N 426.366 3.768 0 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CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65362290 GYEVWAWVXGSPDO-GOSISDBHSA-N 432.528 3.834 0 50 IHAA Cc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccccc2)c(C)c1 239415261 UBRRSJSTZHOYAV-BSZKWMGISA-N 426.516 3.961 0 50 IHAA COC(=O)[C@@]12[C@H]3[C@@H]4CCC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@H](CC[C@@H]6[C@@]1(O)[C@]54COc1ccccc1)[C@H]32 254571179 SADGSCBNNOBNKL-ZKLSYJDZSA-N 432.560 3.780 0 50 IHAA COc1ccc(CO[C@@H]2[C@H](OC)O[C@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)cc1 257355522 BAIZHVCQJXUTMV-ZSXJVMONSA-N 444.524 3.689 0 50 IHAA C[C@H](OC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1)C(=O)NC[C@H](C)c1ccccc1 740375899 FKUZQCKFFJSJCQ-GJZGRUSLSA-N 446.429 3.751 0 50 IHAA COc1cc(CN2C[C@@H](C(=O)O)C3(CCOCC3)C2)ccc1OCc1cccc(C)c1 1857684537 RTZZMKUQMAMJLX-NRFANRHFSA-N 425.525 3.896 0 50 IHAA C[C@@]1(c2cccc(CNC(=O)N3CCCCC[C@H]3/C=C/c3ccccc3)c2)NC(=O)NC1=O 2325748964 CGIHTNVIZAIGLK-AINZQRSMSA-N 446.551 3.909 0 50 IHAA Cn1c(C(=O)N2CCC[C@]23CCCN([C@H]2CC[C@H](O)CC2)C3=O)cc2ccc(Cl)cc21 2356169471 CHIVABICSJAXLW-JXQFQVJHSA-N 443.975 3.732 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1 2841980 DMSAMAHBHAKPFZ-UHFFFAOYSA-N 428.598 3.714 0 50 IHAA Cc1ccc(CSCCNC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 2986787 CEAIAALDVKPTHQ-UHFFFAOYSA-N 434.627 3.934 0 50 IHAA CCn1c(SCC(=O)N2CCCCC2)nnc1-c1cc(Br)ccc1O 9236156 PQSWWGDEJUNWOC-UHFFFAOYSA-N 425.352 3.538 0 50 IHAA O=C(CNC(=O)c1ccc(Br)o1)OCC(=O)c1ccc(Cl)cc1Cl 10042541 SFTUXHVBRZNUDP-UHFFFAOYSA-N 435.057 3.505 0 50 IHAA CCN(CCN(C)C)C(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C 11815826 MJDXOXVXHJGDNV-UHFFFAOYSA-N 438.551 3.924 0 50 IHAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1cc(C2CC2)on1 12299304 HGUVUCWSROMICF-GOSISDBHSA-N 428.552 3.607 0 50 IHAA N=C1S/C(=C\c2c[nH]nc2-c2ccc(Cl)cc2)C(=O)N1c1nonc1-n1cccc1 12360565 BNCRUYXZGOHQEJ-GMNUZNGISA-N 437.872 3.959 0 50 IHAA COc1ccc(F)c(CN2CCC[C@@]3(CCN(C(=O)CCc4[nH]nc(C)c4C)C3)C2)c1 12433487 OLZWOUAGYVMYDM-XMMPIXPASA-N 428.552 3.622 0 50 IHAA CCC[C@@]1(C2CCN(Cc3ccc(C)c(C)c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 20212630 FNIQNXYZZXHFSW-DHLKQENFSA-N 427.589 3.785 0 50 IHAA COC(=O)[C@@H]1C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)CN1Cc1ccccc1F 42437796 DWKJEWDHQFCSCU-UPVQGACJSA-N 446.522 3.890 0 50 IHAA CCCOc1c(Cl)cc(C(=O)Nc2c(OC)cccc2S(C)(=O)=O)cc1OC 170598551 UHIUSZLLSJDVSA-UHFFFAOYSA-N 427.906 3.802 0 50 IHAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@]4(O)[C@H]5C[C@H](O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@@H]4[C@H]3CN2C1 242575054 NQGYOUYEGZOZBN-RVUDWZCKSA-N 431.661 3.678 0 50 IHAA biogenic C[C@H](C(=O)NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42)c1cccc(C(=O)c2ccccc2)c1 427993958 FXRXCTKIVQQXOQ-SMWGQTPQSA-N 427.544 3.646 0 50 IHAA C[C@@]1(c2cccc(CNC(=O)N3Cc4ccccc4-c4ccccc4C3)c2)NC(=O)NC1=O 1338277016 OTJUXWBVONWDSV-SANMLTNESA-N 440.503 3.634 0 50 IHAA COc1ccc(CCc2nc(-c3nc[nH]n3)nn2Cc2ccc3ccccc3n2)cc1F 1875348584 VZKUZLWXYNPDAV-UHFFFAOYSA-N 429.459 3.593 0 50 IHAA Cn1ncc(C(=O)NC[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)c1Cc1ccccc1 2325825305 LUVYXENPLWQSOD-IBGZPJMESA-N 426.561 3.778 0 50 IHAA Cc1c(C(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)cnn1-c1ccccn1 2356139374 QDQMWVSVDMEMKF-UHFFFAOYSA-N 427.508 3.761 0 50 IHAA COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 843064 XMXUXLFBLCXOBM-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl 1232153 XCGIKTGYTJPUEV-HNNXBMFYSA-N 432.760 3.734 0 50 IHAA O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1 9288355 PSHXTRRSUGTGEV-UHFFFAOYSA-N 427.223 3.665 0 50 IHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccccn4)c3N2)cc1 9410998 QVSNFGNZVHFXDI-QZTJIDSGSA-N 431.418 3.877 0 50 IHAA COc1ccc(Cc2nnc(NC(=O)c3ccc(NC(=O)C(C)C)cc3)s2)cc1OC 10059723 RJCYJIJOFFITKD-UHFFFAOYSA-N 440.525 3.993 0 50 IHAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)/C=C/c2cccs2)C3)cc1 11813623 VZAKPVZXKXNXDO-ZPHJMFTNSA-N 439.558 3.952 0 50 IHAA Cc1ncoc1C(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12708009 GDAOXGASAXKJMR-UHFFFAOYSA-N 431.920 3.992 0 50 IHAA CN1CCC[C@@H](CN(CCc2ccccc2)Cc2ccc(Sc3nncn3C)o2)C1 12712649 FJILPCMKIFZMKN-HXUWFJFHSA-N 425.602 3.946 0 50 IHAA O=C(Cc1cccc(Cl)c1)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778077 CHVIKJLEAGSTPQ-SFHVURJKSA-N 434.887 3.665 0 50 IHAA CC(C)c1noc([C@@H]2CCCCN2C(=O)CCSc2nnc(-c3ccncc3)o2)n1 952970976 BXADWWKOGJRIFJ-HNNXBMFYSA-N 428.518 3.874 0 50 IHAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CC[C@@H](C)N[C@@H]3C)c2)c1 2325850196 ORUQGJYMUOZQFL-WHSLLNHNSA-N 438.528 3.766 0 50 IHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CCC(C)C)CC1)N(C)C(=O)Cn1cccn1 11783086 DALHTDJZXOQYNV-DEOSSOPVSA-N 438.616 3.936 0 50 IHAA Cc1nc(C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)cs1 11969955 LOBXDULCLCPQQZ-UHFFFAOYSA-N 440.529 3.789 0 50 IHAA CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)N(C)Cc2cscn2)ccc1OC 11972174 IRONPHFUFNVCEG-IBGZPJMESA-N 429.586 3.811 0 50 IHAA COc1cc(CN(C)CCCC2CCCC2)ccc1OC[C@@H](O)CN1CCSCC1 12075331 VUUKTMSESBBLBV-QFIPXVFZSA-N 436.662 3.886 0 50 IHAA CC[C@@H]1CCCCN1C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1COC 12279504 LYMOFICFGSMMEF-QGZVFWFLSA-N 435.528 3.889 0 50 IHAA CC(C)Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCCc1ccccc1 12327913 SFLYFNSQONNLLR-UHFFFAOYSA-N 438.553 3.928 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)CCC(F)(F)F)C1 12430396 PUIXPOKJARENTK-SFHVURJKSA-N 429.527 3.640 0 50 IHAA COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1OC 17098107 KUWOVKWNCGJPLJ-UHFFFAOYSA-N 432.586 3.508 0 50 IHAA Cc1cc(C)c2nc(Nc3nc(CSc4nnc(C)s4)cc(=O)[nH]3)nc(C)c2c1 17879162 KCQMYZPSDXDTJU-UHFFFAOYSA-N 425.543 3.834 0 50 IHAA Cc1c(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cnn1-c1ccc(Br)cc1 237751739 BSVVAAUVSBBKLL-LJQANCHMSA-N 440.297 3.595 0 50 IHAA Cc1ccc(-c2ccc(OC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c(C)c2)cc1 239165203 NRKQJMWKFLHSAS-ZHUKKINNSA-N 427.500 3.929 0 50 IHAA Cc1ccc(NC(=O)c2c[nH]nc2-c2ccccc2F)cc1S(=O)(=O)N1CCCCC1 445646885 CRWXDLYECZNBCG-UHFFFAOYSA-N 442.516 3.951 0 50 IHAA NC(=O)c1cn(CC(=O)N(Cc2ccccc2)C[C@H](O)c2cccs2)c2ccccc12 755765827 ZFPDFBJXEZTJIB-NRFANRHFSA-N 433.533 3.564 0 50 IHAA O=S(Cc1ccc(OCC(F)(F)F)nc1)Cc1ccc(OCC(F)(F)F)nc1 2325816849 FAKHWFPHFXJWDP-UHFFFAOYSA-N 428.354 3.808 0 50 IHAA Cc1c(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C 843747 FYKXZPBRCXJYGI-UHFFFAOYSA-N 448.874 3.951 0 50 IHAA COc1cc(C=O)cc(I)c1OCC(=O)Nc1cccc(Cl)c1 1079737 HVSBCKAKVVRXBW-UHFFFAOYSA-N 445.640 3.783 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 2301848 HQQROBVFRQLKCY-RNHBDSLOSA-N 446.572 3.922 0 50 IHAA Cc1c(Cl)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)nn1C 2776961 ODPPRBZUQCFFGS-LBPRGKRZSA-N 447.992 3.997 0 50 IHAA COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3cccnc3)c2N1 9411095 FDISIYUGWSPMCE-WMZOPIPTSA-N 431.418 3.877 0 50 IHAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2c(C)nc3ncccn23)C1 11817117 KUTFTWGPHVWKKN-RUZDIDTESA-N 434.540 3.846 0 50 IHAA O=C(NC[C@H]1CCCO1)Nc1ccc(NC(=O)N(CCO)[C@@H]2CCc3ccccc32)cc1 443904476 GBASOUFNHINNKY-IFMALSPDSA-N 438.528 3.501 0 50 IHAA COc1cccc(C(=O)N2CCN(C(=O)N[C@H]3CC(C)(C)Oc4cc(F)ccc43)CC2)c1 482919864 UYAQLYGEPJGPLK-FQEVSTJZSA-N 441.503 3.604 0 50 IHAA O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC[C@H](c2nc3c(s2)CCCC3)C1 491016754 DFEULOWCBPLNSZ-SFHVURJKSA-N 434.565 3.652 0 50 IHAA CC(C)c1noc([C@H](C)NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)n1 670444419 ZJNOGWVITVLZGD-QMMMGPOBSA-N 436.437 3.968 0 50 IHAA COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N1CCC2(CCN(C)CC2)C1 1704307030 QWIXRERTVGPIML-UHFFFAOYSA-N 432.952 3.611 0 50 IHAA Cc1nccc(CN2C[C@@H]3CN(Cc4sc5ccccc5c4Cl)C[C@]3(CO)C2)n1 1772812121 AXOWTBNAMGDGKQ-ZHRRBRCNSA-N 428.989 3.579 0 50 IHAA O=C(c1cccc(Cl)c1)N1CCC(Cc2cn(Cc3cccs3)nn2)(C(=O)O)CC1 1875326588 MSPWJOCFMUKSFG-UHFFFAOYSA-N 444.944 3.591 0 50 IHAA CCOC(=O)[C@@H]1c2ccc(OC[C@@H]3C[N@]3CC(C)C)cc2CCN1C(=O)OC(C)(C)C 1875385648 YAODZILUCNQQGJ-HMHJJOSWSA-N 432.561 3.803 0 50 IHAA NC(=O)[C@@H](NC(=O)c1ccccc1-n1cc([C@H]2CC3CCC2CC3)nn1)c1ccc(F)cc1 2325851100 PMFUJOCCOOIBSW-SCMFWSBQSA-N 447.514 3.657 0 50 IHAA Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(C)c(S(=O)(=O)c2ccccc2)c1 1196507 MWNFJTMJWDVDBS-UHFFFAOYSA-N 445.518 3.635 0 50 IHAA Cn1cc(Cl)c(C(=O)Nc2cn(Cc3ccc(Cl)cc3)nc2Br)n1 2755781 LVHVJUKFHRMOCN-UHFFFAOYSA-N 429.105 3.987 0 50 IHAA COc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@@H](C)C[C@@H]3C(F)(F)F)c(OC)c1 2790989 SLCBIBJABJQOMM-LKFCYVNXSA-N 440.451 3.744 0 50 IHAA Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(C(=O)C1C(C)(C)C1(C)C)C2 11973544 OJCGQIMRXAKYDT-UHFFFAOYSA-N 445.567 3.763 0 50 IHAA COCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1cccnc1)C2 12130481 OQYFRAGNIFMFGG-QFIPXVFZSA-N 435.549 3.697 0 50 IHAA C[C@H](Cc1cnccn1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 20917168 KFZVXUHBUIBHMQ-QGZVFWFLSA-N 440.979 3.905 0 50 IHAA COc1ccccc1N1CCC(N2CCN(CCCc3ccccc3)[C@H](CCO)C2)CC1 39442147 QIQMJLVVWDXKFF-RUZDIDTESA-N 437.628 3.665 0 50 IHAA CCO[C@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)N2CCC(CCCN(C)C)CC2)C1(C)C 170602338 OKPPBAKHGVAMOK-YADARESESA-N 439.641 3.665 0 50 IHAA COc1ccc([C@H](NCC2(OC)CCOCC2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 170606852 PGZCZZJPYAIFMH-SFTDATJTSA-N 434.577 3.921 0 50 IHAA Cc1sc(NC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 225584706 UEFMHVVECHMYPR-LMSBXDPUSA-N 442.537 3.763 0 50 IHAA C[C@H]1CCC[C@@H](C)N1C[C@H](O)COc1ccc(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)cc1 239377905 ODYINPFMZIJYIN-YWIRWFRESA-N 448.648 3.692 0 50 IHAA COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc2c1OCCO2 253410723 NQOQQXLDUWDGDG-QGZVFWFLSA-N 432.428 3.844 0 50 IHAA biogenic CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(CC(C)C)cc2)CCO3)CC1 299777787 CPWWIHGEXMLEIM-UHFFFAOYSA-N 449.595 3.584 0 50 IHAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N[C@H]4Cc5cccc(O)c5C4)cc3C2=O)c1 430249042 MWLJGGBBCCIUAX-SFHVURJKSA-N 426.472 3.707 0 50 IHAA NC(=O)[C@H](OC(=O)CCC(=O)c1ccc(Cl)s1)c1ccc(Br)cc1 2325721559 FRMDMHXRKNPFKB-OAHLLOKOSA-N 430.707 3.897 0 50 IHAA Nc1cc(=O)nc(SCC(=O)Nc2ccc3ccccc3c2)n1CCc1ccccc1 1076718 ZUWJQSPRPYDVER-UHFFFAOYSA-N 430.533 3.952 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2Cl)cc1 1127512 DUBOGIRSTXBWLJ-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1Br 1160278 FUXJLZAQSJOUIZ-UHFFFAOYSA-N 437.315 3.981 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)cc1Cl 2980814 CUTHHYHDUDFUJA-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA O=C(c1ccccc1NS(=O)(=O)Cc1ccccc1)N1CCN(c2ccccc2)CC1 10059735 UBWJIAKQBNSXGV-UHFFFAOYSA-N 435.549 3.591 0 50 IHAA CCN1C[C@H](CN(C)Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)CC1=O 12074913 WFZADZDNSMVGPV-SFHVURJKSA-N 436.531 3.987 0 50 IHAA Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 13593789 AOSUOTRRTBSOHF-UHFFFAOYSA-N 435.568 3.528 0 50 IHAA CC(C)NS(=O)(=O)c1cc(NC2CCC2)cc(C(=O)Nc2ccc3c(c2)COC3)c1 14538445 WTZDYUBMQCAEPF-UHFFFAOYSA-N 429.542 3.620 0 50 IHAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2ccccc2)CC3)cc1 14543287 CWVXXGOIVJGRBL-UHFFFAOYSA-N 435.568 3.945 0 50 IHAA O=c1c2c3c(sc2ncn1CCCO)C[C@@H](NCC1(c2ccccc2)CCCC1)CC3 14996576 KCYZHKQGBBETIX-IBGZPJMESA-N 437.609 3.799 0 50 IHAA COc1ccc(-c2nc(Cn3c(-c4ccc(F)cc4)nc(C)c(CCO)c3=O)c(C)o2)cc1 169754364 WWVYRMWLAMJMDB-UHFFFAOYSA-N 449.482 3.913 0 50 IHAA O=C(c1nccc2ccccc12)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778027 UKRNRDNLWGEQPU-SFHVURJKSA-N 437.463 3.631 0 50 IHAA COc1ccc(CN(CCc2ccccn2)c2cc(C(F)(F)F)nc3ncnn23)cc1 225462482 HTOQHZPPJRLREU-UHFFFAOYSA-N 428.418 3.796 0 50 IHAA CC(=O)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239229116 USQQQIOFMAIXEB-CSCWZEDUSA-N 427.456 3.666 0 50 IHAA O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2ON1c1ccccc1 245240467 VARXRXVMXBPTGE-HBMCJLEFSA-N 432.407 3.575 0 50 IHAA COc1ccc(-c2nc(Cn3ccn4nc(-c5ccccc5)c(CO)c4c3=O)c(C)o2)cc1 263617066 LXJBFPWITAHNNF-UHFFFAOYSA-N 442.475 3.676 0 50 IHAA COc1cc(OC)c(N2C[C@H](C(=O)N[C@@H]3CCc4ccc(C)cc43)CC2=O)cc1Cl 2325722621 JXWCFHPFXRGRBA-CRAIPNDOSA-N 428.916 3.822 0 50 IHAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1Br)S(C)(=O)=O 1099317 KJPFLRPBJVCVMW-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA CCC(CC)NS(=O)(=O)c1cccc(C(=O)NCCOc2ccc(Cl)cc2C)c1 2171891 ISHKBBIGIMCEBX-UHFFFAOYSA-N 438.977 3.924 0 50 IHAA CCn1ncc(Br)c1CNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C 2805217 MTCPNTVJHXBYOA-UHFFFAOYSA-N 442.667 3.549 0 50 IHAA COc1cc(NC(=O)N2CCN(c3nsc4ccccc34)CC2)cc(OC)c1OC 9874132 QUNQWHQILYBTPI-UHFFFAOYSA-N 428.514 3.676 0 50 IHAA CN(Cc1nc2ccc(F)cc2[nH]1)Cc1ccccc1OC[C@H](O)CN1CCCCC1 11819013 CJFVRQPIEJTPBQ-HXUWFJFHSA-N 426.536 3.560 0 50 IHAA CC[C@@H](Nc1ncnc2sc(C(=O)N3CCN(C(C)=O)CC3)c(C)c12)c1cccs1 12450289 SNEFFCHMFPBMKG-OAHLLOKOSA-N 443.598 3.929 0 50 IHAA CCc1csc(CCNC(=O)[C@@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)n1 12459000 FOICMFTXEHDXHO-OAHLLOKOSA-N 439.503 3.822 0 50 IHAA COc1cc(CNCc2csc(C)n2)ccc1OC[C@@H](O)CN(C)C1CCCCC1 12707475 YDGYKZZLLFRJIK-NRFANRHFSA-N 433.618 3.754 0 50 IHAA O=C1CN(Cc2cccc3nccnc23)C[C@@H](OCc2cccnc2)CN1C1CCCCC1 14533930 MITPGFWVBYAMTI-HSZRJFAPSA-N 445.567 3.587 0 50 IHAA O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1)c1ccccc1-n1cccn1 20907025 QDCZFQHJMKVTDA-QGZVFWFLSA-N 431.883 3.716 0 50 IHAA COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1 52542163 YJZYDPRMWYWYCG-UHFFFAOYSA-N 434.515 3.698 0 50 IHAA biogenic,in-vitro CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 245228034 ZFTUXUTWXLINDE-SMUKYFJDSA-N 440.543 3.852 0 50 IHAA O=S(=O)(c1ccccc1)[C@@H]1[C@H]2C[C@@H](C3=C2[C@H]2C=C[C@H]3C2)[C@H]1S(=O)(=O)c1ccccc1 257355644 BUYDTPQCDCQSOC-MIVDHEFOSA-N 438.570 3.824 0 50 IHAA O=C(N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc(Sc2ccccc2Cl)nn1 468991644 QDHVDINJMSEXEZ-MRXNPFEDSA-N 442.903 3.956 0 50 IHAA COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N[C@H]2[C@@H]3c4ccccc4C[C@H]32)c1 478539293 DRDNSAUKEILSIP-UEVCKROQSA-N 434.517 3.564 0 50 IHAA CC(C)c1c(NC(=O)N2CCN(CC(C)(C)O)[C@H](C)C2)cnn1-c1ccccc1Cl 485149959 RQBQQFGREWRMCU-MRXNPFEDSA-N 433.984 3.958 0 50 IHAA COC(=O)Nc1cccc(NC(=O)N2CCN(C(=O)Cc3cccc(Cl)c3)[C@H](C)C2)c1 743108734 PXTPJHXXYQXSMK-OAHLLOKOSA-N 444.919 3.826 0 50 IHAA O=C1CCCCN1CCCC(=O)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704300890 AWHOPZLJBTVVSE-SANMLTNESA-N 432.568 3.743 0 50 IHAA Cc1cc(-c2nn(C)c(Cl)c2CN2C[C@@H]3CNC[C@@]3(CCc3ccccc3)C2)no1 1772708719 IUDYAIHREUXXOQ-MBSDFSHPSA-N 425.964 3.691 0 50 IHAA Cc1ccccc1-c1ncc(CN2C[C@H]3CN(Cc4ccns4)C[C@@]3(CO)C2)s1 1772817179 LHFVQCBADFAJQD-VGSWGCGISA-N 426.611 3.501 0 50 IHAA O=C(N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)N1CCc2c(F)cccc2C1 1875301626 NGYJMPOORKZUSS-SFHVURJKSA-N 437.393 3.598 0 50 IHAA CSc1cc(C(=O)N=[S@]2(=O)CCCN(C(=O)[C@H](C)c3cccs3)CC2)ccn1 2325886371 SMFDEFGBEKRTTK-SUMNFNSASA-N 437.612 3.509 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 884645 LJZWKJKPIRDSJM-WMZOPIPTSA-N 432.450 3.824 0 50 IHAA COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(F)c1 1122414 YAMLYJAGKILQND-UHFFFAOYSA-N 425.456 3.590 0 50 IHAA COC(=O)c1sc2nc(CN(C)[C@H]3CCOC3)ccc2c1NC(=O)C1CCCCC1 11782494 IAMDFAMQUJUNMM-INIZCTEOSA-N 431.558 3.822 0 50 IHAA Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccc5cccnc5c4)CC3)O2)cs1 11840428 WLZFWGSYMWVXQF-FQEVSTJZSA-N 436.581 3.943 0 50 IHAA O=C(CC[C@@]1(Cc2ccsc2)CCC(=O)N1)NC[C@@H](c1ccc(F)cc1)N1CCCC1 12159925 XRBQKRAVTGVJJZ-URXFXBBRSA-N 443.588 3.812 0 50 IHAA CCCCc1nc(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)c[nH]1 12445843 IIRQERRDXJGMRT-UHFFFAOYSA-N 448.995 3.825 0 50 IHAA COCc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)o1 12581985 MMOAMGIEZZQQCB-GOSISDBHSA-N 430.545 3.752 0 50 IHAA COc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(OC)ccc4OC)cc3C2=O)cc1 13138616 DJHCAOSYSGDXOF-UHFFFAOYSA-N 432.432 3.765 0 50 IHAA COc1ccc(CN2CCN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3C)CCC2=O)cc1 14954328 UBCYYFGYYZTIFH-QGZVFWFLSA-N 430.932 3.685 0 50 IHAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2c(OC)ccc3ccccc23)c1=O 14990641 WUGSRPBJGNODER-UHFFFAOYSA-N 447.535 3.805 0 50 IHAA COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)Cc3ccc(SC)cc3)C2)CC1 15073128 SUOCSXPLHYQSAP-OAQYLSRUSA-N 439.625 3.773 0 50 IHAA CCOc1cc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1OC 19851939 PDYFJPCEQNLQFE-UHFFFAOYSA-N 440.565 3.754 0 50 IHAA CC[C@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O 20451943 MYZAQNOIQRYLOU-JOCHJYFZSA-N 446.642 3.977 0 50 IHAA CCO[C@@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)N2CCC(CCCN(C)C)CC2)C1(C)C 170602335 OKPPBAKHGVAMOK-DVECYGJZSA-N 439.641 3.665 0 50 IHAA CSCC[C@@H](NC(=O)CCn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O 206412645 LXWDRKPBEUZCAF-HXUWFJFHSA-N 426.538 3.933 0 50 IHAA CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)Nc1ccc(Cl)cc1 245254633 BMQUXFUCWHHGEN-IVAOSVALSA-N 449.938 3.962 0 50 IHAA O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 253395225 AIRCRLRXNCTRSM-DEOSSOPVSA-N 437.503 3.959 0 50 IHAA CC(=O)N1CCC2(CC1)CC(=O)c1cc3c(CC(=O)O)c(-c4ccccc4)oc3c(O)c1O2 1848442633 COSAASONCJTPBT-UHFFFAOYSA-N 449.459 3.779 0 50 IHAA COCCN(CC(=O)Nc1cc2c(cc1Cl)OCCO2)Cc1ccc(F)c(Cl)c1 2325853426 PGCZYUIVJOQMNZ-UHFFFAOYSA-N 443.302 3.991 0 50 IHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1C 1077497 KXXLKJFDSXTIRU-AWEZNQCLSA-N 425.348 3.859 0 50 IHAA CCOc1cc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2)cc(OCC)c1OCC 1160503 NXDOGKSUAMVSOW-UHFFFAOYSA-N 432.498 3.708 0 50 IHAA CC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2I)C[C@H]1C(=O)O 4241477 HBWLCAGHSYMYMX-RISCZKNCSA-N 431.270 3.544 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1cccs1 8779638 QRRFHGLWNVJELV-FYXHJSOBSA-N 444.965 3.513 0 50 IHAA Cc1ccccc1CCN1CCC(CN(C(=O)C[C@@H]2CCC(=O)N2)C2CCCC2)CC1 11844183 MDKQCDVUMWNRRF-QHCPKHFHSA-N 425.617 3.689 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1)NCc1ccccc1F 11934694 HFZOTZYJGOGGKX-QGZVFWFLSA-N 436.483 3.881 0 50 IHAA Cc1ccccc1CSc1nnc(CN(C)Cc2cnn(C)c2C)n1C[C@H]1CCCO1 12332529 MAUCBXLCCSGRQX-OAQYLSRUSA-N 440.617 3.732 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(Cc2cn(CC(N)=O)c3ccccc23)C1 12434921 XOKRJONMQDTYQF-HHHXNRCGSA-N 447.579 3.823 0 50 IHAA COc1ccc(CNC2Cc3ccccc3C2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12459504 ZBXQOQJSLRZVMB-AREMUKBSSA-N 446.591 3.824 0 50 IHAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cccc(F)c1)CC2 14987277 OBZMPLULMLOMHK-IBGZPJMESA-N 425.508 3.586 0 50 IHAA Cc1ccc(C2=NN(C(=O)CN[C@H](C[S@](C)=O)c3ccccc3)[C@H](c3ccco3)C2)cc1 170591798 SSAMRVVGGPHPRE-MODXFSQWSA-N 449.576 3.975 0 50 IHAA CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c12 238881560 AUOQTWUVJWASOW-ULQDDVLXSA-N 429.513 3.828 0 50 IHAA biogenic COc1ccc(N2C[C@H](C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)CC2=O)c(OC)c1 257199388 FHSXSNPSRYDCDL-FOIQADDNSA-N 433.508 3.732 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)N[C@H](C)[C@H](O)c2cccc(F)c2)CC1 771740525 IKRYBTGKVFIEJK-SZNDQCEHSA-N 448.922 3.578 0 50 IHAA Cc1ccn2cc(C(=O)N3CCN(c4nc(C(C)C)cc(C(F)(F)F)n4)CC3)nc2c1 952983790 RJARKONJHKSAMO-UHFFFAOYSA-N 432.450 3.537 0 50 IHAA O=S(=O)(C1=Cc2cc(Cl)ccc2OC1)N(CCc1ccccn1)Cc1cccnc1 1309456754 LFCIZHZALJHPCJ-UHFFFAOYSA-N 441.940 3.938 0 50 IHAA Cc1nc([C@H](NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)c2ccccc2OC(F)(F)F)no1 1875258035 VFVOOCCDQOPLIE-HWOJHCLVSA-N 449.385 3.711 0 50 IHAA COc1ccc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2OC)c1 867167 AYJTWOVBEJAIMZ-IBGZPJMESA-N 447.944 3.797 0 50 IHAA COc1ccc(CCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC 1128227 NYKHZQZVEDDAKR-UHFFFAOYSA-N 426.565 3.524 0 50 IHAA Cc1ccc(-c2csc3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n23)cc1 2859687 OYYHSCFGVSMDJW-UHFFFAOYSA-N 438.534 3.903 0 50 IHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccn(C)n2)CC1 12182931 WDSBQLUTXWMFEG-OAQYLSRUSA-N 436.581 3.717 0 50 IHAA CC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 12379996 CGGORTMMICUAFT-PXLXIMEGSA-N 444.443 3.720 0 50 IHAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1CC(C)C 12382413 UXINIQXXZMYJGX-UHFFFAOYSA-N 425.514 3.514 0 50 IHAA CCN(C[C@H]1CCCO1)C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12716289 ZCYMSYXVEWXCDP-OAQYLSRUSA-N 434.584 3.876 0 50 IHAA CCC1(CC)C[C@H]1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 14542353 HFZXUAVRSXNENS-YADHBBJMSA-N 427.589 3.797 0 50 IHAA CN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14743479 YVCMQGMDJNXWFC-UHFFFAOYSA-N 432.524 3.689 0 50 IHAA O=C(C1CCN(C(=O)[C@@H]2CC(C(c3ccccc3)c3ccccc3)=NO2)CC1)N1CCCC1 14879359 KYKIDWSIBMOQAW-DEOSSOPVSA-N 445.563 3.824 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cccc(OC)c4OC)C3)[nH]n2)cc1 169753656 CXXFSZFXMNYFCX-KRWDZBQOSA-N 436.512 3.501 0 50 IHAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCC[C@@H]4CN(C(=O)c5ccco5)CC[C@@H]43)c2)n1 299794352 KERDHQROAZXCAJ-PKTZIBPZSA-N 446.551 3.908 0 50 IHAA COc1cccc(-n2cc(CNCc3cc4ccccc4nc3N3CCOCC3)cn2)c1 952986661 FIIJFSKKQULDAA-UHFFFAOYSA-N 429.524 3.556 0 50 IHAA C[C@@H](NC(=O)c1ccc(C[C@@H]2CC(=O)NC2=O)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 1449964757 GRGSXWATACBPKQ-ZWNOBZJWSA-N 445.306 3.566 0 50 IHAA Cc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)c(C)n1 1857704705 CATRTYUSLGVLDB-QFIPXVFZSA-N 435.568 3.937 0 50 IHAA COc1ccc(-c2ocnc2C(=O)N2CCC3(CC2)C[C@H](O)C[C@H](C(C)(C)C)O3)cc1 1857710607 GRYDIXHBZUAILX-IEBWSBKVSA-N 428.529 3.911 0 50 IHAA O=C(Nc1ccccc1)[C@H]1CCc2ccccc2N1C(=O)C1CCN(c2ncccn2)CC1 1875253217 DOYFHKRADIOBIH-HSZRJFAPSA-N 441.535 3.680 0 50 IHAA NC(=O)c1ncn2c(-c3ccccc3)cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)nc12 1875350705 XZEWJAPZYRAVBE-UHFFFAOYSA-N 441.369 3.646 0 50 IHAA Cc1cnc(CCC(=O)Nc2cccc(C(=O)Nc3ccc(Br)cn3)c2)[nH]1 2325853893 GGZXDTGBPHFRGS-UHFFFAOYSA-N 428.290 3.699 0 50 IHAA CC1(C)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)Nc1cccc(-c2ccc(O)nn2)c1 2325854353 YZWRUSAJWZISQA-OAQYLSRUSA-N 432.480 3.835 0 50 IHAA CCOC(=O)c1nc(=N[C@H](C)Cc2c[nH]c3cc(F)c(F)cc23)c(Br)c[nH]1 2325862036 GXRNFGGRMZSZGY-SECBINFHSA-N 439.260 3.640 0 50 IHAA O=C(COc1ccc(Br)cc1Cl)N1CCN(c2ccccc2F)CC1 1015695 UMCYXTAJPOUFRD-UHFFFAOYSA-N 427.701 3.969 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3csc4c3CCCC4)cc2)n1 1054547 OHTUYLJRKOBSAP-UHFFFAOYSA-N 428.539 3.778 0 50 IHAA COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2865315 UPDNSWGITMXDFF-UHFFFAOYSA-N 449.579 3.935 0 50 IHAA CC1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)CC1 6577777 CVOONTPOZRYVNI-UHFFFAOYSA-N 437.613 3.801 0 50 IHAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)Cc1cccc(C(F)(F)F)c1)CC2 11913157 KGQUANFVRBGRGO-FQEVSTJZSA-N 445.485 3.631 0 50 IHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccc(C)nc2)O3)n1 12004319 HNKPJPFYWYCTIP-INIZCTEOSA-N 426.929 3.956 0 50 IHAA Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2c(=O)[nH]cnc2n1C 12372650 RDRGBCSDPFGTRN-UHFFFAOYSA-N 432.303 3.675 0 50 IHAA biogenic,in-vitro Cn1cnnc1[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 20865913 VMBDXLIZKKEXAP-LJQANCHMSA-N 442.523 3.776 0 50 IHAA Cc1cc(-n2cccn2)ccc1CN1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1 23159460 HRWNCVVIORCWMK-JOCHJYFZSA-N 437.632 3.726 0 50 IHAA COc1ccc(C(=O)N2CCN(Cc3nc(-c4cc(F)ccc4F)oc3C)CC2)cc1 55415000 VWANGSUNSMFHPL-UHFFFAOYSA-N 427.451 3.895 0 50 IHAA CCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)CC1 59749669 ZKOXVVSZQYGNPV-UHFFFAOYSA-N 435.981 3.895 0 50 IHAA Cc1nn(C)cc1CNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 67641458 PIEWTZHLUZWSSD-UHFFFAOYSA-N 432.568 3.744 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2cc(OC)c(O)cc2Cl)C[C@@H]1CCO 95347210 JMOJRQNNAJHJGC-IBGZPJMESA-N 434.964 3.522 0 50 IHAA Cc1csc(-c2cccc(CNC(=O)[C@H]3CC(=O)N(CCc4ccc(O)cc4)C3)c2)n1 218170906 DXEHXMZBNWULTA-FQEVSTJZSA-N 435.549 3.532 0 50 IHAA CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239164823 MZFGGOPQZTWAAX-PPMYUTJDSA-N 426.472 3.699 0 50 IHAA CC[C@H](C)[C@H](NC(=O)CCc1nc(O)c2c3c(sc2n1)C[C@@H](C)CC3)C(=O)OC(C)C 2325850731 GFSWEFRQAOYEOD-YRVVQQKDSA-N 447.601 3.937 0 50 IHAA CCOC(=O)[C@@H](C)Oc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1 1126907 PBDIOUHECIALBJ-IIBYNOLFSA-N 437.496 3.592 0 50 IHAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cccnc2)cc1 1138673 ZQTJKKWMLAPCEN-NRFANRHFSA-N 446.532 3.621 0 50 IHAA CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)CC1 8599399 BAXFCQYKZWFVLP-UHFFFAOYSA-N 437.521 3.964 0 50 IHAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccn4)cc3N2)c1 9411002 FRVAWDIEEMWVBA-SJLPKXTDSA-N 431.418 3.877 0 50 IHAA Cc1c(C(=O)N[C@@H](C)c2ccco2)sc2ncnc(NCCCN3CCCC3=O)c12 11816074 CTLNDGKNVKYOEI-AWEZNQCLSA-N 427.530 3.508 0 50 IHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cn2cccn2)CC1 12198599 TVWSHTHEYRPFLH-OAQYLSRUSA-N 436.581 3.567 0 50 IHAA O=C1CC[C@H](N2CCC(c3ccccc3)CC2)CCN1CCS(=O)(=O)c1ccccc1 12331874 NWOKKRMTYNOSDW-QHCPKHFHSA-N 440.609 3.721 0 50 IHAA Cc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1C 12701774 YZQZGQNLRAOQLF-NRFANRHFSA-N 428.492 3.522 0 50 IHAA CC(C)CN1C[C@@H](C(=O)NCc2cccc(F)c2)C[C@@H](C(=O)Nc2ccc(F)cc2)C1 14733597 KZPMDRIDNLBOFQ-RBUKOAKNSA-N 429.511 3.814 0 50 IHAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)COc2ccccc2)C1 14999680 DEHSQPXMHROPMC-AZUAARDMSA-N 427.570 3.841 0 50 IHAA O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 16479906 KBXYMKKJEPQAMA-UHFFFAOYSA-N 449.351 3.714 0 50 IHAA O=c1c2cc(Br)ccc2n2c(Br)nnc2n1Cc1ccccc1 44127093 BUSJFUKDWLUURO-UHFFFAOYSA-N 434.091 3.618 0 50 IHAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccco1 100594160 PPLRFVYTEQPNJM-UHFFFAOYSA-N 433.464 3.713 0 50 IHAA Cc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3nc(C)cs3)C4=O)CC2)c1 199306320 CQEQCDQGUJLMHM-UHFFFAOYSA-N 446.576 3.878 0 50 IHAA O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2c(Cl)cccc2Cl)cc1Cl 226603869 BUZQCKCFWQUQOB-KBXIAJHMSA-N 426.687 3.558 0 50 IHAA C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCc3sccc3[C@H]1c1cccs1)C2=O 241776850 RTDVZCSPTZOIPD-LNHNDHHWSA-N 443.594 3.784 0 50 IHAA O=C(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 247747058 ROZYOYYYOJHAGZ-RYQLBKOJSA-N 440.556 3.841 0 50 IHAA Cc1ccc(-c2nc(Cn3ccn4nc(-c5cccc(F)c5)c(CO)c4c3=O)no2)cc1C 263619023 WNLJQPXYDOKBKU-UHFFFAOYSA-N 445.454 3.510 0 50 IHAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)NCCn3c(C)cc4ccccc43)CC2)c1 670448045 YRKQFSXNIYBWHM-UHFFFAOYSA-N 449.551 3.636 0 50 IHAA O=C1N[C@]2(CCCCc3ccccc32)C(=O)N1CN1C[C@H](c2ccccc2)[C@H]2COCC[C@H]21 795698895 PZCNRVWQJKXSBH-UKQDAHLNSA-N 445.563 3.622 0 50 IHAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 971917 DOFFCYHEAFVVJQ-HNNXBMFYSA-N 429.428 3.924 0 50 IHAA Cc1cccc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)c1 1146078 QBDXUBKJPDHSOP-QGZVFWFLSA-N 428.554 3.862 0 50 IHAA CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 1146875 VBNFIAXQUIPXFN-UHFFFAOYSA-N 437.521 3.787 0 50 IHAA O[C@H](COc1ccc(F)cc1)CN(Cc1ccccc1)C[C@H](O)COc1ccc(F)cc1 2075166 WXLXXHNBLHFYHB-GOTSBHOMSA-N 443.490 3.647 0 50 IHAA Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)Nc1ccc(F)cc1 3117294 ZYNOMPBRQZTNCK-UHFFFAOYSA-N 428.441 3.885 0 50 IHAA Cc1ccccc1Oc1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C 10003316 SMGZEVMPSPJAKQ-UHFFFAOYSA-N 445.306 3.890 0 50 IHAA O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(Cc3ccc4cccnc4c3)CC2)N1 11840147 KJSDMJLQDDCZTG-AREMUKBSSA-N 428.536 3.658 0 50 IHAA O=C(CC[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1)NCc1ccc(F)c(F)c1 12227921 GCRIMYBVHVRUGD-MRXNPFEDSA-N 444.478 3.571 0 50 IHAA COc1ccc(OC)c(NC(=O)N2CCC[C@H](CCC(=O)NCc3ccc(C)o3)C2)c1 12597022 NIEGNPAPADIUJX-QGZVFWFLSA-N 429.517 3.946 0 50 IHAA COC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1/C=C/c1ccccc1 13576265 KTENBXQFCAFJKA-GVRVEPCYSA-N 442.540 3.738 0 50 IHAA CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@H]4CCCO4)c3n2)cn1 20603748 LFQFAYNSRZJLKO-LLVKDONJSA-N 425.436 3.535 0 50 IHAA Cn1c(=O)oc2cc(S(=O)(=O)Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 170593294 ZWODPGIGNMAIJO-UHFFFAOYSA-N 441.305 3.937 0 50 IHAA Cn1ccc2c(C(=O)N[C@H]3CCN([C@H](C(=O)OC(C)(C)C)c4ccccc4)C3=O)cccc21 170608628 FSRHMXXJQWOWNX-UNMCSNQZSA-N 447.535 3.592 0 50 IHAA COc1ccc(-c2csc(C3=C(O)CN(c4ccc5c(c4)OCC(=O)N5C)C3=N)n2)cc1 252538045 MOMCYVMIWAESMD-UHFFFAOYSA-N 448.504 3.940 0 50 IHAA O=C(CN(Cc1ccco1)c1cccc(Cl)c1)NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 427993178 DEMKSBZJSNUIQE-LODCMYSCSA-N 438.955 3.565 0 50 IHAA O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)N1CCC(O)(Cc2ccc(F)cc2)CC1 483269591 MMOJFOGZMKQDSR-VXKWHMMOSA-N 430.495 3.964 0 50 IHAA C[C@H](NC(=O)c1cnc2ncc(Br)cc2c1)c1ccc(N2CCOC2=O)cc1 780479315 DGKBVZPFQSYIEU-LBPRGKRZSA-N 441.285 3.840 0 50 IHAA Cn1ncc2c(O)nc(CN3CCC[C@H]3c3ncc(-c4ccccc4C(F)(F)F)[nH]3)nc21 1875261387 WGRBDULABLBRFX-INIZCTEOSA-N 443.433 3.815 0 50 IHAA COCCN(C(=O)[C@@H](O)CNCC1CCCCC1)[C@@H](C)c1cccc(C(F)(F)F)c1 1875308565 LLLUMNFGQGTLJI-JXFKEZNVSA-N 430.511 3.772 0 50 IHAA COc1ccc2nc(C(F)(F)F)[nH]c(=NC[C@@H](N)c3ccccc3Br)c2c1 2325826494 CGFJYGMAZADFKX-CQSZACIVSA-N 441.251 3.954 0 50 IHAA O=C(Nn1c(S)nc2ccccc2c1=O)c1ccc(COc2ccc3c(c2)CCC3)o1 2789669 CKVXHFKYUWACNT-UHFFFAOYSA-N 433.489 3.730 0 50 IHAA O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 2850897 UGRXGYRRHAHACN-HNNXBMFYSA-N 427.353 3.711 0 50 IHAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1OC 6697910 HMSQWZOJVFELMO-UHFFFAOYSA-N 425.529 3.651 0 50 IHAA C[C@H](Cn1cc(Br)cn1)c1nnc(S)n1-c1cnn(Cc2ccccc2)c1 8782625 ZJWZNMLDLNVNAO-CYBMUJFWSA-N 444.362 3.564 0 50 IHAA CC(C)C[C@]1(C2CCN(Cc3ccncc3)CC2)NC(=O)N(CCc2cccs2)C1=O 12165006 NJFRBBDMUNWZLV-XMMPIXPASA-N 440.613 3.935 0 50 IHAA Cc1ccc2c(CN3CCN(CC(=O)Nc4cccc(Cl)c4C)CC3)cc(=O)oc2c1 20407862 XGOZMZSQLYFYJG-UHFFFAOYSA-N 439.943 3.820 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@@H](NCc1cccc(F)c1F)CC3 20993334 OYCONBBVDUWTDO-INIZCTEOSA-N 438.503 3.827 0 50 IHAA COc1ccc(CN2CCN(Cc3cccn3-c3cccnc3)C[C@@H]2CCO)c(C)c1C 23374697 HYNNVWQFWFMRDK-DEOSSOPVSA-N 434.584 3.567 0 50 IHAA COc1ccc(OC)c(-c2nc(CN3CCN(c4ncc5ccccc5n4)CC3)c(C)o2)c1 67868969 ZMHSVMHXZXLIQR-UHFFFAOYSA-N 445.523 3.933 0 50 IHAA COc1ccc(-c2ccc3nnc(CNC(=O)[C@H](C)Oc4ccc(Cl)cc4)n3n2)cc1 169778559 QFXGOYVLNZSJRN-AWEZNQCLSA-N 437.887 3.537 0 50 IHAA O=C(CSc1nc2cc(F)ccc2c2nnnn12)Nc1nc2ccc(Cl)cc2s1 252488953 JCOJETHQMFTZQT-UHFFFAOYSA-N 445.892 3.806 0 50 IHAA O=C(CCCCCNC(=O)c1cnccn1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 253412378 QUTWPSFNULWWBA-QHCPKHFHSA-N 442.523 3.549 0 50 IHAA Cc1cccc(CNC(=O)c2nnn3c2CO[C@H](c2ccc(Br)cc2)C3)c1 263615874 FQUXRCDSVMEWIK-SFHVURJKSA-N 427.302 3.551 0 50 IHAA O=C(Nc1ccccc1F)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 263618503 UCSYZGRZPYKRHO-QFIPXVFZSA-N 448.498 3.785 0 50 IHAA CCOc1cc(NC2CCN(C(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)CC2)ncn1 467223712 GMTKXKSOKOYDAI-GOSISDBHSA-N 443.523 3.903 0 50 IHAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@]4(C3)C(=O)Nc3ccccc34)ccc21 777851532 OHVTXKQREMQTJR-YIXXDRMTSA-N 438.483 3.877 0 50 IHAA Cc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)c(C)n1 1857704704 CATRTYUSLGVLDB-JOCHJYFZSA-N 435.568 3.937 0 50 IHAA NC(=O)c1ccn(-c2cccc(NC(=O)N3CCC[C@H](c4nc5ccc(F)cc5o4)C3)c2)n1 1875252274 ZVFCTOUKHKQKPM-AWEZNQCLSA-N 448.458 3.663 0 50 IHAA COc1ccc2nc(C)c(-c3nc(CCNC(=O)Cc4ccc(O)cc4C)no3)cc2c1 1875358904 MZSMCHXQAWRDFJ-UHFFFAOYSA-N 432.480 3.517 0 50 IHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccccc1Cl 1066250 FZCQPHDRQKCOGZ-UHFFFAOYSA-N 432.904 3.991 0 50 IHAA COc1cccc(CNCc2ccc(OC)c(OC[C@@H](O)CN3CCCCCCC3)c2)c1 12072925 UFEPQAILEPGCSD-QHCPKHFHSA-N 442.600 3.999 0 50 IHAA CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)N[C@@H]1c1cc(C)ccc1C 12412515 BDAJASCCKRYGIS-OAQYLSRUSA-N 427.932 3.918 0 50 IHAA CNS(=O)(=O)c1cc(NCc2ccsc2)cc(C(=O)Nc2ccc(OC)cc2)c1 14747955 QKCAPCDUQAWDPE-UHFFFAOYSA-N 431.539 3.529 0 50 IHAA COc1ccc(CNCc2cc3ccc(F)cc3n(Cc3cccnc3)c2=O)c(OC)c1 14881432 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CCSc1cc(C(=O)N2CCC3(CC(NC(=O)c4ccc(OC)cc4C)C3)C2)ccn1 1875326702 SGSCKLQXNYCKFX-UHFFFAOYSA-N 439.581 3.935 0 50 IHAA Cc1nn(C)c(S(=O)(=O)N(Cc2cccc(Br)c2)C2CC2)c1C(F)F 1875355037 YAOYKVDSUPOWLF-UHFFFAOYSA-N 434.306 3.782 0 50 IHAA C=CC(=O)N1CCC[C@H](C(=O)N[C@@H]2c3ccccc3N(C(=O)OC(C)(C)C)C2(C)C)C1 1875371707 JURGQNNFTXXNAF-OXJNMPFZSA-N 427.545 3.802 0 50 IHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 1077961 SZZNUGAYDVJEKU-UHFFFAOYSA-N 436.839 3.627 0 50 IHAA O=C([C@H]1CCCO1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11783720 OJOYDBMMLQZIKI-OAQYLSRUSA-N 437.471 3.914 0 50 IHAA CN(C)CC(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 12279723 VYDLCZDWZKUPJG-DEOSSOPVSA-N 425.617 3.747 0 50 IHAA COc1cccc2c1OCCCN(Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1)C2 12446555 AHJCXWKDRXAQND-UHFFFAOYSA-N 439.512 3.896 0 50 IHAA O=C(CCC1CCN(C2CSCCSC2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12705869 UBJCGQDRSBHCLO-JOCHJYFZSA-N 447.714 3.718 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)cc1 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CN1CCC2(CC1)C[C@@H](NC(=O)c1cnn(C)c1Cc1ccccc1)c1ccccc1O2 445174603 AQIXQVOVUZXLME-JOCHJYFZSA-N 430.552 3.729 0 50 IHAA CC1(C)CN(CC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c2cccc(Cl)c21 479976288 DPOJIFNNEVXLBL-UHFFFAOYSA-N 425.960 3.990 0 50 IHAA CCn1c(NC(=O)[C@@H]2CN(C(C)=O)c3ccccc3O2)nc2ccc(Br)cc21 770906741 WSHVHZAEIZBWJU-SFHVURJKSA-N 443.301 3.571 0 50 IHAA Cc1nc(NC(=O)[C@@H]2C[C@@H]3CNCC(=O)N3[C@@H]2c2ccccc2)cc(-c2ccccc2)c1C 1857737405 KWHQPQHFYVTUQU-WHSBFGAESA-N 440.547 3.866 0 50 IHAA CC1CCC(CC(=O)N=[S@@](C)(=O)C2CCN(C(=O)[C@H](C)Oc3cccnc3)CC2)CC1 2332239136 XZCDVAUZQVTREU-PHHPJBNJSA-N 449.617 3.681 0 50 IHAA O=C(Cc1ccc(F)cc1)Oc1ccc(Br)cc1C(=S)N1CCOCC1 686351 PMHXSOWZYUWEMW-UHFFFAOYSA-N 438.318 3.744 0 50 IHAA CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 1126782 YCZFXGAKEKAKLK-LJQANCHMSA-N 429.904 3.692 0 50 IHAA CCOC(=O)N1CCC(N(CCOC)CC2CCN(Cc3ccccc3F)CC2)CC1 11879860 KTTMLOFQZHEWCI-UHFFFAOYSA-N 435.584 3.607 0 50 IHAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)NCc1nnc(-c2ccccc2)[nH]1 11910795 AWZWTXSGCPDTFZ-NRFANRHFSA-N 445.548 3.785 0 50 IHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)c2snnc2C)C3)cc1 12000822 PEVSXDODQVIMMW-INIZCTEOSA-N 443.912 3.687 0 50 IHAA CCc1cc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)n(C)n1 12073567 NLFXXIKUYCRCND-XMMPIXPASA-N 438.616 3.824 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1cccc(OC)c1OC 12439769 UJRPITIDGMQGFA-UHFFFAOYSA-N 444.547 3.844 0 50 IHAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@H](C)c2ccc(OC)cc2)c1=O 14992329 CYCQHQJMMNLWER-QGZVFWFLSA-N 439.556 3.678 0 50 IHAA C[C@@H](Cn1ccc(C(F)(F)F)n1)NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20607004 QYEHOKYKQIWYTI-ZETCQYMHSA-N 425.358 3.687 0 50 IHAA Cc1ccc2nc(N3CCC(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)CC3)nc(C)c2c1 101850247 HMCLHOUASINHPI-QFBWCGHESA-N 434.584 3.519 0 50 IHAA O=C(Oc1ccc(Br)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101882027 QBCOPAIFZCCVLQ-MBZVMHRFSA-N 438.277 3.980 0 50 IHAA CC(C)[C@@H](NC(=O)CCCCCN1C(=O)c2ccncc2C1=O)c1nc2ccccc2n1C 223231264 RMMASRMFHJSMKL-JOCHJYFZSA-N 447.539 3.638 0 50 IHAA O=C(N[C@@H](CCO)C1CCOCC1)N[C@H](c1ccccc1C(F)(F)F)C(F)(F)F 482398487 NJPZUJIWFXPSSR-LSDHHAIUSA-N 428.373 3.786 0 50 IHAA CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)c1C 1506424233 JVAYOEOMMVVGOV-SANMLTNESA-N 436.600 3.997 0 50 IHAA Cc1ccc(S(=O)(=O)CCNC(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)cc1 1857527091 DJEQFKAVCVLMDZ-UHFFFAOYSA-N 425.554 3.682 0 50 IHAA O=C(Nc1cnc(F)c(Cl)c1)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O 1875302070 YQQAZAMKPWBMDJ-ZDUSSCGKSA-N 432.761 3.700 0 50 IHAA CCc1c(NC(=O)[C@H]2C[C@H]2C(=O)Nc2cnn(CC(C)C)c2CC)cnn1CC(C)C 2325743875 MOQAWNALSQGNNG-CALCHBBNSA-N 428.581 3.730 0 50 IHAA O=C(NC1CCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 753296 PRQQOKOLLUCNRU-UHFFFAOYSA-N 429.380 3.686 0 50 IHAA Cc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCOCC3)n2)cc1 753760 FVFOZCBFMTVJII-UHFFFAOYSA-N 437.344 3.632 0 50 IHAA biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1 1062967 IXUXIQLFNWZONW-UHFFFAOYSA-N 431.583 3.511 0 50 IHAA O=C(O)CCN1C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O 2850599 SLDQPXNWACFAGQ-UHFFFAOYSA-N 428.444 3.528 0 50 IHAA COCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccccc1F 2851480 RQXXZWXBQKMNEL-KRWDZBQOSA-N 432.245 3.886 0 50 IHAA Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 2874644 BZGGQFAVXGEYBC-UHFFFAOYSA-N 426.897 3.590 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 4019465 YKEDMQDSYPPBBG-UHFFFAOYSA-N 448.544 3.845 0 50 IHAA aggregator CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 4764096 YYSYPZWUKZYOPJ-WIYYLYMNSA-N 426.513 3.576 0 50 IHAA CNC(=O)NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2 8690737 PVBRULDDFBPVHE-MNWMYKRDSA-N 435.505 3.784 0 50 IHAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2CCOC2)CC1 11787130 XQGIBBGZEMNWDI-SFTDATJTSA-N 426.582 3.707 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)c2cn(C)c3ccccc3c2=O)C1 11816655 DXGPCMBZUAQAHF-HHHXNRCGSA-N 446.547 3.875 0 50 IHAA O=C(Cc1csc(-c2ccccc2)n1)NC[C@H]1Cc2cccc(-c3ncccn3)c2O1 11838491 PREFNUDBVMVOAZ-LJQANCHMSA-N 428.517 3.930 0 50 IHAA CC(=O)c1ccc(OCc2cc(C(=O)N3CCCN(C4CCCCC4)CC3)no2)cc1 11842140 LSQGFAGIUYJZNG-UHFFFAOYSA-N 425.529 3.937 0 50 IHAA CC(=O)c1ccc(-c2nnc(CCC(=O)N3CCN(c4ccc(C)cc4)C[C@@H]3C)o2)s1 11938570 IGHOYYOHWNEEBR-INIZCTEOSA-N 438.553 3.979 0 50 IHAA O=C(NCCc1ccccc1C(F)(F)F)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12315177 JGJHNUUNLQKHKJ-SFHVURJKSA-N 436.449 3.985 0 50 IHAA COc1ccc2[nH]c(CN3CCN(Cc4ccc(F)c(F)c4)[C@@H](CCO)C3)c(C)c2c1 19228584 HQDDULPFRDGCDJ-SFHVURJKSA-N 429.511 3.832 0 50 IHAA COc1cccc(OC)c1C(=O)N[C@H](C)c1nnc(SCc2ccccc2C)n1C 19782102 AQXBEAGDYMJSJF-OAHLLOKOSA-N 426.542 3.924 0 50 IHAA CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1 79017056 QJMZCTXXDQBKAB-UHFFFAOYSA-N 432.414 3.791 0 50 IHAA O=C1[C@@H]2[C@@H](c3cccnc3)N[C@H](c3cccnc3)[C@@H]1[C@H](c1cccnc1)N[C@@H]2c1cccnc1 239135367 LDJCBJLZNMUUBF-JVIQZWCRSA-N 448.530 3.540 0 50 IHAA COc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)c(OC)c1 239433000 XBURRTUYWLXGOK-BVPHUKPHSA-N 444.487 3.514 0 50 IHAA CC[C@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl)C(=O)OC 252518097 ZRFGYEOLMPCITA-LIXBPZJASA-N 439.343 3.961 0 50 IHAA CCOC(=O)c1sc(NS(=O)(=O)c2ccc(F)cc2Cl)nc1C(F)(F)F 253427813 DLVFQEALLYPAJV-UHFFFAOYSA-N 432.804 3.932 0 50 IHAA CCc1nc(O)c(C(=O)Nc2ccc3nc(CNC(=O)OC(C)(C)C)[nH]c3c2)cc1C 1304119612 GRIXZKBLGLYUCV-UHFFFAOYSA-N 425.489 3.811 0 50 IHAA COc1cc(CN2C[C@H](C(=O)O)C3(CCOCC3)C2)ccc1OCc1cccc(C)c1 1857684538 RTZZMKUQMAMJLX-OAQYLSRUSA-N 425.525 3.896 0 50 IHAA Cc1sc2nc([C@H](C)NCc3ccc(CS(=O)(=O)NC(C)C)cc3)nc(O)c2c1C 1875256217 SMTSHHHTEUDGAL-AWEZNQCLSA-N 448.614 3.692 0 50 IHAA O=C(N[C@@H](c1ccccc1)[C@H]1CCOC1)C(=O)N1CC(Cc2ccccc2C(F)(F)F)C1 1875257690 JKLRBYSNPLEIPK-FPOVZHCZSA-N 446.469 3.600 0 50 IHAA C[C@@H]1CN(S(=O)(=O)[C@@H]2CCc3cc(Br)ccc3C2)CCN1c1ccccc1 1875354971 WCFUKGATEJCDSM-IIBYNOLFSA-N 449.414 3.847 0 50 IHAA O=C(c1ccncc1)N1CC[C@@]2(C1)C(=O)N(CCCOc1ccccc1)c1ccccc12 1940193697 JUNLHBUZZDFDLY-SANMLTNESA-N 427.504 3.681 0 50 IHAA COC(=O)c1cccc(CN2CCC3(CCc4c(O)nc(-c5ccccc5)nc43)CC2)n1 2100537929 XYMMYKXBIQCHRD-UHFFFAOYSA-N 430.508 3.511 0 50 IHAA O=C(NCc1ccccn1)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 630877 ZOEORTFWWRCFHP-UHFFFAOYSA-N 449.454 3.509 0 50 IHAA COc1ccc(OC)c(/C=c2\sc3nc4c(Br)c(C)c(C)cc4n3c2=O)c1 1203887 GJZVLHWEADVVHS-SXGWCWSVSA-N 445.338 3.853 0 50 IHAA CC(C)(C)[C@]1(O)CC(C(F)(F)F)=NN1C(=O)c1ccc(I)cc1 1212661 ICKKFJGUMFIJEE-CQSZACIVSA-N 440.203 3.790 0 50 IHAA Cc1nn(Cc2ccc(C(=O)N[C@H](Cn3cccn3)C(C)(C)C)o2)c(C)c1Br 2780572 GZEDBDHUGXLXFF-QGZVFWFLSA-N 448.365 3.945 0 50 IHAA COc1cc(-c2nc3c4c(C)c(C(=O)N(C)C)sc4ncn3n2)ccc1OC(F)F 2793197 HKQDBRCEYWMIHS-UHFFFAOYSA-N 433.440 3.626 0 50 IHAA CC(C)Cn1c(CN(C)CC[C@@H]2CCCCO2)cnc1S(=O)(=O)Cc1ccccc1 11664870 RZPYUBXWJJCEBN-QFIPXVFZSA-N 433.618 3.904 0 50 IHAA CCOC(=O)C[C@H]1COCCN1C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12307285 IILBTIOOTFBFJN-ZDUSSCGKSA-N 433.917 3.510 0 50 IHAA CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(C(=O)c2c(F)ccc(F)c2F)C1 12320284 QZKOHJQWOSXQLG-MRXNPFEDSA-N 433.474 3.832 0 50 IHAA COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC(C)C)c(OC)c1 12382410 FWZXUAGDUSKIOX-UHFFFAOYSA-N 427.530 3.744 0 50 IHAA Cc1cccn2c(CN(C)C[C@@H]3CCCCN3C)c(C(=O)N(C)CCc3ccccc3)nc12 22851516 WNFUQIXQHLVNIU-QHCPKHFHSA-N 447.627 3.874 0 50 IHAA COc1ccc(OC)c(-c2nc(CN3CCN(Cc4cccc(C)c4)C(=O)C3)c(C)o2)c1 67909614 IKWIOPFRPJKBJJ-UHFFFAOYSA-N 435.524 3.820 0 50 IHAA Cc1nc(N2CCCC2)cc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)n1 72437787 ZDXJBMUCYOKCQO-UHFFFAOYSA-N 441.579 3.866 0 50 IHAA O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Br)cc1 101068808 WJAMLDSMEFYHED-LSOMNZGLSA-N 438.277 3.980 0 50 IHAA Cc1noc(C)c1CSCC(=O)N1CCN(Cc2coc(-c3ccccc3)n2)CC1 170605904 ZYCUWGBAGQLZPV-UHFFFAOYSA-N 426.542 3.524 0 50 IHAA CCn1c(NS(=O)(=O)c2ccc(F)c(OC)c2)nc2cc(Br)ccc21 225539234 MELMKCFELIBZQW-UHFFFAOYSA-N 428.283 3.767 0 50 IHAA COc1cc(OC2CC2)ccc1C(=O)N1CCNC(=O)[C@@H]1c1ccc(C(F)(F)F)cc1 478843401 YYONQHRXRCYMPL-IBGZPJMESA-N 434.414 3.569 0 50 IHAA CSc1cccc(CN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(F)cc2)C(C)C)c1 1506431762 YCZZJSWVPAUXBF-QFIPXVFZSA-N 443.588 3.675 0 50 IHAA O=C(N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1)c1cc(-c2ccccc2)nn1-c1ccccc1 1857723512 JDLRKEQHWLODSP-JLRUASKGSA-N 428.536 3.521 0 50 IHAA COC(=O)c1cccc(C(=O)COC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1 1875337517 WSJFJVIXYNEJOM-UHFFFAOYSA-N 447.422 3.628 0 50 IHAA COc1ccc([C@@H](CC(=O)O)NC(=O)Cc2c(Cl)cccc2Br)cc1 1875344514 GJJOFVBKLYXOLM-MRXNPFEDSA-N 426.694 3.986 0 50 IHAA Cc1ccc(CN(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 920775 LRLDYQQESLCWMS-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Br)c2)cc1 1130402 KLOWGJUOSSLCKR-UHFFFAOYSA-N 439.375 3.955 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccncc1 2837736 NGZNTNUOGNREAT-UHFFFAOYSA-N 436.310 3.992 0 50 IHAA COc1cc(CNCCCN2CCOCC2)c(Br)cc1OC1CCCC1 4811031 GVOUFOYKBWLJPH-UHFFFAOYSA-N 427.383 3.591 0 50 IHAA CC[C@H](Sc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccccc1 9302499 MIYBOWCHVYBRFE-KSSFIOAISA-N 441.532 3.955 0 50 IHAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)CCn2nc(C)cc2C)C1 11818301 MZEOPXOQISUHTG-HSZRJFAPSA-N 431.964 3.958 0 50 IHAA O=C(c1cn(Cc2ccccc2F)nn1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 11933488 ZFLXNDXUVHFIQH-UHFFFAOYSA-N 448.420 3.608 0 50 IHAA COCCN(Cc1ccc(OCCO)cc1)CC1CCN(Cc2ccccc2F)CC1 12226499 JAOJVSNSCDWCCE-UHFFFAOYSA-N 430.564 3.557 0 50 IHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnccn2)CC1 15068718 GWJHORDGZCXJIH-OAQYLSRUSA-N 434.565 3.774 0 50 IHAA CC(=O)c1cccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(Oc3ccccc3)c2)c1 170619693 FOIBAVKDBWEPLZ-UHFFFAOYSA-N 438.505 3.941 0 50 IHAA Cc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)cnn1-c1ccc(Br)cc1 226848085 ZENVVZXTOQNRNR-JXFKEZNVSA-N 431.378 3.938 0 50 IHAA biogenic Cc1ccc(N2C(=O)C[C@H](N3O[C@](O)(c4ccccc4)C[C@H]3c3ccccc3)C2=O)cc1 239347099 MCNZCLWFSJUCRG-FXSPECFOSA-N 428.488 3.851 0 50 IHAA C[C@H](CO)[C@@H](NC(=O)c1cnc([C@@H]2CCCO2)s1)c1ccc(Br)cc1 241124157 JGAKNYFJPRJODR-DIOULYMOSA-N 425.348 3.857 0 50 IHAA CC(=O)N(C)c1ccc(C(=O)N(c2ccc(O)cc2)S(=O)(=O)c2ccc(C)s2)cc1 786356527 OLPFKKDUHOTXBY-UHFFFAOYSA-N 444.534 3.781 0 50 IHAA C[C@](NC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)(C(=O)O)c1ccccc1 797736277 NUHCDXZGGZSSMJ-JOCHJYFZSA-N 439.493 3.609 0 50 IHAA C[C@@H](CC(=O)N1CCC[C@@H](CNC(=O)c2ccncc2Cl)C1)C(=O)c1ccccc1 1875254790 QZUYKOZGLJSXBT-IRXDYDNUSA-N 427.932 3.613 0 50 IHAA O=C(CNc1ccccc1C(=O)NCCc1ccccc1)Nc1cccc2nsnc12 1875362640 NRDGHQQBZVLRJE-UHFFFAOYSA-N 431.521 3.714 0 50 IHAA O=C(CN1CCCN(Cc2ccccc2)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O 2325863464 KXBMIBHXXVHMRT-QHCPKHFHSA-N 443.547 3.715 0 50 IHAA CCn1nc(C)c(CNCc2c(C(=O)N3CCCCCCC3)nc3sccn23)c1C 11663472 WWPGGSNBPUNPAT-UHFFFAOYSA-N 428.606 3.925 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc4nonc34)C2)c(OC)c1 11946854 NYXZAQJNSVEDAW-KRWDZBQOSA-N 438.528 3.549 0 50 IHAA C[C@@H]1CN(c2ccccc2)CCN1C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12314427 PFPIURLXLJLFSY-HXUWFJFHSA-N 447.579 3.817 0 50 IHAA COc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3cc(-c4ccccc4OC)n[nH]3)C2)cc1OC 15073423 RWMFDOLUYHKWES-QGZVFWFLSA-N 449.507 3.838 0 50 IHAA COc1cccc(CN2CCN(C3CCN(c4cccc(C)c4C)CC3)C[C@@H]2CCO)c1 19838788 YAEUAZNKYXGVKH-VWLOTQADSA-N 437.628 3.850 0 50 IHAA CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3cnccc3C)c2)cc1 225436434 MKAWJQOPGYIXPX-UHFFFAOYSA-N 439.537 3.862 0 50 IHAA O=C1C[C@H](C(=O)N2C[C@H]3CC[C@H]2C3)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21 244608520 FECBXXYDGWNCPL-TUAOUCFPSA-N 447.919 3.944 0 50 IHAA Cc1cnc(NCc2cccc(-c3nnc[nH]3)c2)nc1NCc1cccc(-c2nnc[nH]2)c1 301585834 VIQKODYDDSIEAS-UHFFFAOYSA-N 438.499 3.579 0 50 IHAA CC(C)[C@@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C(C)C 334162188 PDYVHKHRQFUFBX-SIKLNZKXSA-N 447.539 3.571 0 50 IHAA O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCS(=O)(=O)C2(CCCCC2)C1 440933525 GNPRTBLGYCCACJ-UHFFFAOYSA-N 438.496 3.512 0 50 IHAA O=C(Nc1cc(F)cc(F)c1)[C@H]1CCCCN1C(=O)CCCn1c(=O)oc2ccccc21 2325704739 BJUWLZOTAQSSBP-LJQANCHMSA-N 443.450 3.673 0 50 IHAA C=CC(=O)N(C)c1ccc(C(=O)N2CCO[C@H](c3ccc(F)c(Br)c3)C2)cc1 2325889632 AZSADZKMBRAMTO-IBGZPJMESA-N 447.304 3.951 0 50 IHAA COC(=O)C1=CN(CCOc2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 643556 PAZUTGAERVJUNH-UHFFFAOYSA-N 427.884 3.932 0 50 IHAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cncc(Br)c1 2653596 MGBRLXRWGJGUPU-UHFFFAOYSA-N 430.224 3.952 0 50 IHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1 2990672 WVUYTFSQXSEIEM-UHFFFAOYSA-N 430.551 3.525 0 50 IHAA CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2cc(-c3ccccc3F)n[nH]2)CC1 11935307 QZEXFWLWGOEKFN-UHFFFAOYSA-N 438.507 3.874 0 50 IHAA O=C(CCc1ccc2c(c1)OCO2)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1 12122704 IOIKQPMRZRYQIR-GOSISDBHSA-N 437.883 3.578 0 50 IHAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)CCC(F)(F)F 12593059 RJPZXYPOJDIGLB-UHFFFAOYSA-N 439.566 3.989 0 50 IHAA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@@H](c1c(Br)cnn1C)NC3=O 13958207 DHNOKZVGVOAOOT-GFCCVEGCSA-N 446.252 3.974 0 50 IHAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cncs3)C2)cc1)Cc1ccon1 14974511 LAOUMSSOMRPTHR-GOSISDBHSA-N 426.542 3.694 0 50 IHAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)c1=O 14985371 DLYXRPRMELBEID-UHFFFAOYSA-N 435.446 3.662 0 50 IHAA CC(=O)O[C@@H]1[C@H](c2ccoc(=O)c2)[C@]2(C)CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13 26976843 BNZAGRNEEMGADQ-CTAZGAKUSA-N 442.552 3.800 0 50 IHAA Cc1ccccc1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)C[C@H]1CCO 104362239 FKEDFIVKXZFWFZ-OAQYLSRUSA-N 426.948 3.767 0 50 IHAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 239274969 AZZQOIYZQRYBDE-STEAMIEHSA-N 425.506 3.977 0 50 IHAA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cc3ccccc3o1)C2 1857685679 PHRNKEFVMWIDMS-DNRQZRRGSA-N 426.557 3.689 0 50 IHAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)[C@H]1CCc2cccc(O)c21 1875288241 TYIBWLPVDUQWLM-AEFFLSMTSA-N 440.507 3.530 0 50 IHAA CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(-c2nc(Cc3ccno3)no2)c1 2325735991 UWEQWMMUSQAFEE-UHFFFAOYSA-N 430.873 3.794 0 50 IHAA CN(c1cnn(-c2ccc(F)cc2F)c(=O)c1Cl)C1CCN(Cc2ccncc2)CC1 2325749268 XBGZTDAGNFDOCM-UHFFFAOYSA-N 445.901 3.660 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc(C)c1C 729905 ZJVGYVYPFUIJEK-KRWDZBQOSA-N 428.510 3.801 0 50 IHAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NCc1ccccc1 973398 CAYKGCGNKOAASD-UHFFFAOYSA-N 435.954 3.960 0 50 IHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3C)cc2)n1 1125265 NATWDGHCOAXBLN-UHFFFAOYSA-N 440.525 3.529 0 50 IHAA CCOC(=O)[C@H](CC(C)C)NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1 5102823 IVIZZMQBVOENKB-MEPUESOJSA-N 426.488 3.691 0 50 IHAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1 11843636 XEUQFODBOOUAJE-UHFFFAOYSA-N 432.484 3.517 0 50 IHAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3cccs3)cc2c(OC)c1OC 12023627 CTQKYXNRGQPKHV-MRXNPFEDSA-N 443.569 3.573 0 50 IHAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NCc2cc(F)ccc2F)c1 12437879 ZVEBBPKQWDWPHF-UHFFFAOYSA-N 444.478 3.683 0 50 IHAA CSc1nc(SCC(=O)NC[C@@H]2CCCO2)c2sc3c(c2n1)COC(C)(C)C3 13607968 WTTNCKOBDOXGIK-NSHDSACASA-N 439.628 3.652 0 50 IHAA CC(=O)Nc1ccc(CN2CCc3c(cc(Cc4cccc(F)c4)c(=O)n3C)C2)s1 14541360 BOBPEYSZFUYKOH-UHFFFAOYSA-N 425.529 3.693 0 50 IHAA CSCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 15006413 KVVOXDAZTQFLCY-HSZRJFAPSA-N 437.609 3.899 0 50 IHAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCN1CCC[C@@H](O)C1 20454278 PIOMJFZRRLFHMG-HXUWFJFHSA-N 426.511 3.672 0 50 IHAA COC[C@H]1CCCCN1Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 20866631 QIXPSAFYGQGRMP-JOCHJYFZSA-N 434.584 3.958 0 50 IHAA CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1 65362131 PPQLATKWNQSHDH-IBGZPJMESA-N 432.528 3.834 0 50 IHAA Cc1cc(CCC(=O)NCc2ncn(Cc3cccc(F)c3)n2)ccc1Br 170602398 FMHXNLMUFMJDMS-UHFFFAOYSA-N 431.309 3.785 0 50 IHAA CC(=O)[C@@H]1[C@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226838919 NLLYAYVSSXMHDM-JTKRFKOTSA-N 442.446 3.981 0 50 IHAA CCc1cc2c3c(c1)C(CN1CCN(c4ccccc4F)CC1)=CC(C)(C)N3C(=O)C2=O 253495526 HQFJZRFCAPUVSR-UHFFFAOYSA-N 433.527 3.915 0 50 IHAA O=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1Cc1ccc(F)cc1Cl 263617002 LPELUCILRKOKLS-UHFFFAOYSA-N 430.852 3.505 0 50 IHAA O=S1(=O)CC[C@H](c2nnc(N3CCC[C@H]3c3ccccc3)n2Cc2cccs2)C1 461506598 JUGSGCXMKIQVQG-HKUYNNGSSA-N 428.583 3.632 0 50 IHAA Cn1nc(C(F)F)c2cc(C(=O)N[C@H]3CCN(c4ccc(F)c(Cl)c4)C3=O)sc21 471102906 CQRQQPCBFAGQAV-LBPRGKRZSA-N 442.850 3.900 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccccc2C)cc1 2979076 ATLADMUMSDJKKP-UHFFFAOYSA-N 438.505 3.836 0 50 IHAA CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)O)cc3)c2)CC1 6161604 YPXMBMOPSFFQGV-UHFFFAOYSA-N 436.917 3.711 0 50 IHAA COc1ccc(C(=O)N2CCCC[C@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)o1 12299036 GFBNZOSOSMWJNQ-INIZCTEOSA-N 426.498 3.749 0 50 IHAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)cc(-n3cnnn3)c2)cc1OC 12453887 QMIFWAQILQVRIT-UHFFFAOYSA-N 443.507 3.661 0 50 IHAA COc1ccc(OC)c(NC(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(C)o3)C2)c1 12597018 NIEGNPAPADIUJX-KRWDZBQOSA-N 429.517 3.946 0 50 IHAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCCc1ccccc1)n2Cc1ccc(Cl)cc1 13230620 MSHSRQQUHFBUQV-UHFFFAOYSA-N 440.956 3.850 0 50 IHAA O=C1NCCN1c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)c1 15065333 PWKNYLQBLIMBDL-DEOSSOPVSA-N 437.503 3.880 0 50 IHAA COc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 16448660 RUFNCZCAAAWVEP-KRWDZBQOSA-N 436.892 3.882 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc(F)c(Cl)c4)CC3)nc(C)n2)n1 65362076 COFAYEIIHSGUIC-UHFFFAOYSA-N 443.914 3.734 0 50 IHAA O=C(NCc1ccc2c(O)ccnc2c1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 240668081 HMFXFYPSJXNTPO-UHFFFAOYSA-N 437.455 3.667 0 50 IHAA COc1cccc(NC(=O)C[C@@H](c2ccc(OC)c(O)c2)c2c(O)cc(C)oc2=O)c1 253471631 WLNWQFBTYJLYEM-KRWDZBQOSA-N 425.437 3.537 0 50 IHAA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(c1nc(-c3ccco3)no1)=C2 824528213 LSANTOOIHRDWFG-UHFFFAOYSA-N 446.257 3.815 0 50 IHAA biogenic Cc1cc(C)n2ncc(C(=O)NC3(c4cccc(OC(F)(F)F)c4)CCOCC3)c2n1 1339244764 ZEZLSVRRUSSHHZ-UHFFFAOYSA-N 434.418 3.680 0 50 IHAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N1CC[C@H](COC(F)F)C1 1875257556 JJOSIUHXLBHCBL-AWEZNQCLSA-N 438.500 3.740 0 50 IHAA COC(=O)/C=C/c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1 1875313652 VTWMASXBJOGODU-VRXKTSEUSA-N 442.537 3.546 0 50 IHAA Cc1cc(S(=O)(=O)NS(=O)(=O)c2ccc(C(C)(C)C(F)(F)F)cc2)c(C)s1 1875335402 HDSGDNDSICBTJJ-UHFFFAOYSA-N 441.518 3.872 0 50 IHAA C=CC(=O)N1CCC(C(=O)N[C@H]2CCC[C@@H](C(=O)OC(C)(C)C)C2)(c2ccccc2)CC1 1875369450 OSJRTTRFZQIESE-CTNGQTDRSA-N 440.584 3.750 0 50 IHAA CNC(=O)c1cccc(NC(=O)C2(NC(=O)COc3ccccc3Cl)CCCCC2)c1 1875390337 RLMGZICUWXYFHK-UHFFFAOYSA-N 443.931 3.536 0 50 IHAA NC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1Cl 878191 PIVCELIXPXBORJ-UJKMTWAASA-N 428.875 3.836 0 50 IHAA Cc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)Nc2ccccc2C)c2ccccc21 1120063 QDAHAKSOHOBTHJ-UHFFFAOYSA-N 428.492 3.697 0 50 IHAA O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12)c1ccccc1 8691520 POFLBRDUUZVHIQ-CTNGQTDRSA-N 429.863 3.957 0 50 IHAA aggregator COCCN(Cc1nc2ccccc2n1C)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11936288 UGYNNHVLDNMQLM-OAQYLSRUSA-N 432.612 3.901 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)NCc1nc(N2CCCC2)c2cc(Cl)ccc2n1 12080243 ACZLMVVPGYAUDT-UHFFFAOYSA-N 446.960 3.679 0 50 IHAA COc1cc(-c2nc(CN3CCC(OCc4ccccn4)CC3)c(C)o2)cc2c1OCO2 12318034 GQENLBGJUIKNLV-UHFFFAOYSA-N 437.496 3.964 0 50 IHAA CCOc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 22229262 RCHNJDPLZNBHJO-VAZXNAHHSA-N 438.524 3.780 0 50 IHAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C(=O)O)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230035979 OQASDXQACGOCDP-BHDDXSALSA-N 428.444 3.744 0 50 IHAA C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@]2(C)O 242522387 IQDIERHFZVCNRZ-NELKAJARSA-N 429.645 3.886 0 50 IHAA biogenic Cc1onc(-c2ccccc2)c1C(=O)N1CCC2(CC1)C[C@H]2C(=O)NCCc1ccccn1 299758405 MUPUXWYFGLLNQV-NRFANRHFSA-N 444.535 3.646 0 50 IHAA CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1cc(-c2ccccc2C(F)(F)F)on1 463771883 WRFBLIDBQHWSHD-OAHLLOKOSA-N 427.448 3.742 0 50 IHAA CC[C@@H]1CN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C[C@]2(CCOC2)O1 478361253 LPYARTYHSZUVEK-VGSWGCGISA-N 442.516 3.545 0 50 IHAA Cc1cc(N2CC[C@@H](OC(=O)Cc3csc(-c4ccc(C(C)C)cc4)n3)C2=O)n(C)n1 744460580 QHJQHRIZDPPDLD-LJQANCHMSA-N 438.553 3.867 0 50 IHAA N[C@H]1CCCO[C@@H]1C1CCN(C(=O)c2nn(-c3cccc(Cl)c3F)c3c2CCC3)CC1 1775989007 YTDPUBCPYJCJDR-HTAPYJJXSA-N 446.954 3.512 0 50 IHAA COC(=O)c1cccn(Cc2nc(-c3ccnc(Oc4ccccc4Cl)c3)no2)c1=O 1875339094 VYCMKISGEZHVMJ-UHFFFAOYSA-N 438.827 3.574 0 50 IHAA O=C(c1cccc(N2CCCC2=O)c1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 2356164472 UMIOJPSRJYVSJW-UHFFFAOYSA-N 429.520 3.999 0 50 IHAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cccc(OC)c3OC)C2)cc1 883485 QTAMSELLVPPHNU-IBGZPJMESA-N 426.469 3.645 0 50 IHAA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1Cl 1061199 KLXXKDKDVDOHQW-HXUWFJFHSA-N 440.887 3.983 0 50 IHAA O=C(Cc1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1120045 XNJIDRMJGPGSME-UHFFFAOYSA-N 425.535 3.543 0 50 IHAA Cc1c(Br)c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)nn1C 2735484 XYPHTZPHGDBJJX-UHFFFAOYSA-N 446.202 3.545 0 50 IHAA O=C1CC[C@](CCC(=O)N2CC[C@@H](c3ccccc3F)C2)(Cc2ccc3c(c2)OCO3)N1 12038811 XAXONPAMMSTNFE-CJAUYULYSA-N 438.499 3.542 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2cc(CC(C)C)nn2C)C1 12057604 QKEXWRUQLFCHSJ-DEOSSOPVSA-N 429.536 3.786 0 50 IHAA COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1 20606598 YFXVWHXCZMLBIG-KRWDZBQOSA-N 435.267 3.932 0 50 IHAA COc1ccc(-c2ccc3nnc(CNC(=O)c4ccccc4OC(F)(F)F)n3n2)cc1 169778561 FUOFSBGFACRRPY-UHFFFAOYSA-N 443.385 3.629 0 50 IHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239038718 DSQGBAWXLOHXGX-PYSZQBSGSA-N 441.483 3.592 0 50 IHAA COCc1nccc([C@H]2CCCN(c3ncc(C(=O)NC4CCCC4)cc3Cl)C2)n1 1875260431 QNUQUIXINBXQQO-HNNXBMFYSA-N 429.952 3.728 0 50 IHAA Cc1nc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)co1 2332238854 OCAOUSHQMXSNEU-GNDSEDMPSA-N 449.598 3.712 0 50 IHAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl 3130659 MAMSWEAFBKFVQI-AWEZNQCLSA-N 440.780 3.618 0 50 IHAA Cc1nn([C@@H](C)C(=O)NCCCN2CCCC[C@@H]2C)c(=O)c2c1sc1ccccc12 6799182 RIQISVHBIQROHC-RDJZCZTQSA-N 426.586 3.861 0 50 IHAA O=C(COc1ccc(I)cc1)Nc1cc(Cl)ccc1C(=O)O 9287762 LOJUOJHPUMOBCE-UHFFFAOYSA-N 431.613 3.660 0 50 IHAA COc1ccccc1CN(C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCCCC2)c1 11773813 SRUOPUKLBAPADQ-QFIPXVFZSA-N 428.573 3.561 0 50 IHAA COCC[C@@H]1CCCCN1C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 12038179 DLIYQBPVBWKQFK-NRFANRHFSA-N 433.512 3.551 0 50 IHAA COc1cccc(CC2=NO[C@H](C(=O)N3CCC[C@H](COc4ccc(F)cc4)C3)C2)c1 12099340 HKOAFLWBDPITQA-MBSDFSHPSA-N 426.488 3.839 0 50 IHAA COc1ccccc1CCc1nnc(CCC(=O)NCCCN2CCCc3ccccc32)o1 12203292 FHXJAMHRKFOYDW-UHFFFAOYSA-N 448.567 3.755 0 50 IHAA CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCCc1nc(-c3ccccc3)cs1)C2 14754040 MQYQVPMSXJOGNB-LJQANCHMSA-N 449.624 3.952 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 15070649 HOLIFMBWQJRIOA-XMMPIXPASA-N 445.462 3.764 0 50 IHAA OCC[C@H]1CN(Cc2ccc(CN3CCCCC3)s2)CCN1Cc1ccc(F)cc1 19228895 WKWICLICFNTKAW-QFIPXVFZSA-N 431.621 3.942 0 50 IHAA O[C@H](COc1ccc(Br)cc1)CN1CCN(c2cccc(Cl)c2)CC1 20137866 OLXHJRBQZQLCPW-SFHVURJKSA-N 425.754 3.664 0 50 IHAA COc1ccc(CCNC(=O)C[C@H](c2ccc(OC)cc2)c2c(O)cc(C)oc2=O)cc1 253470563 GTRTXISXYYHKIL-OAQYLSRUSA-N 437.492 3.552 0 50 IHAA C[C@]1(c2ccc(C(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)cc2)NC(=O)NC1=O 480557158 QHCUHNLVBQQHTN-BKMJKUGQSA-N 425.488 3.529 0 50 IHAA C[C@H]1c2ccc(F)cc2CCN1C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 737700120 YBZOOZIYYNSOHU-QMTYFTJSSA-N 445.494 3.892 0 50 IHAA NC(=O)c1ccccc1Oc1ccc(NC(=O)/C=C/C(=O)Nc2ccc3n[nH]cc3c2)cc1 778820689 XRDYBSYPFKDKGD-VAWYXSNFSA-N 441.447 3.588 0 50 IHAA CN(C)CC1CCN(c2ccc(NC(=O)C(=O)Nc3cncc4ccccc34)cc2)CC1 784962504 FCRJSHOKWFQJHF-UHFFFAOYSA-N 431.540 3.590 0 50 IHAA CCC(=O)Nc1cc(Cl)ccc1C(=O)N1CCN(c2cccc(OC)c2)C(=O)[C@H]1C 952974543 JNVWCIKTONETGD-CQSZACIVSA-N 429.904 3.575 0 50 IHAA Cc1cc(C(=O)Nc2cccc(CN3CC[C@@H](O)C3)c2)c2c(C)nn(-c3ccccc3)c2n1 1875263721 YPYSPDRBLMLBNG-JOCHJYFZSA-N 441.535 3.856 0 50 IHAA CSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Br)cc21 822520 AIGZTBAEIUTKPW-GOSISDBHSA-N 442.298 3.632 0 50 IHAA biogenic Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(F)cc2)cc1 853180 QWVGLNGEXHCGCV-UHFFFAOYSA-N 438.524 3.914 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccccc2)cc1C 1076287 RLWFOWLDPADNHS-UHFFFAOYSA-N 442.512 3.972 0 50 IHAA COC(=O)c1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1 1127267 HKTACVWDURKGBS-UHFFFAOYSA-N 427.482 3.783 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccccc2)c(C)c1 6244524 KALZOWKARVAOGF-UHFFFAOYSA-N 437.565 3.514 0 50 IHAA CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(N(C)C)cc1 10164052 FQMXXXLNYWFKSS-UHFFFAOYSA-N 441.557 3.779 0 50 IHAA Cn1cc([C@@H]2C[C@H]3CN(C4Cc5ccccc5C4)C(=O)[C@]34CCCN24)c(-c2ccccc2)n1 12054307 ZIFWXIPKTXSMMR-ULNCZQIZSA-N 438.575 3.992 0 50 IHAA COc1cccc2c1OCCCN(Cc1nc(-c3ccc(OC)c(OC)c3OC)no1)C2 12055569 WVSIWRPXXUSFBK-UHFFFAOYSA-N 441.484 3.556 0 50 IHAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cn2ccc(C)n2)O3)s1 12080114 AGOIQHQRUMXVBE-MRXNPFEDSA-N 429.929 3.896 0 50 IHAA CSCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccc3)cc2)CC1 12386778 GNRZJJLZVHELAW-UHFFFAOYSA-N 426.582 3.782 0 50 IHAA Cc1cc(C)n(CC(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)n1 12429617 MLROZNBXZFTQLC-RUZDIDTESA-N 438.616 3.728 0 50 IHAA C[C@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 14882250 DSLCARDMFCIFDQ-IBGZPJMESA-N 444.583 3.692 0 50 IHAA Cc1cc(C)nc(CNCc2c(C(=O)N(C)CCc3ccccc3)nc3c(C)cccn23)n1 20203714 KBOHHCPHNUPROL-UHFFFAOYSA-N 442.567 3.654 0 50 IHAA CC(C)CN1C[C@@H](NCc2cc(F)ccc2F)C[C@H]1C(=O)NCCc1ccccc1F 20271311 XEJHJIOVWDALLB-REWPJTCUSA-N 433.518 3.651 0 50 IHAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)C2(C)CC2)CC1 20271475 HDYUQPRXGKLNBG-QHCPKHFHSA-N 426.580 3.949 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 20602373 OQGQHYIOJVJBDK-PRWBYUBPSA-N 436.533 3.515 0 50 IHAA COc1ccc(CN2CCOc3c(cc(-c4ccc(OC)nn4)cc3OC)C2)c(F)c1 55100185 HERMWGVAPBWVLE-UHFFFAOYSA-N 425.460 3.703 0 50 IHAA O=C1C[C@@H](C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCc3ccccc3C2)c2ccccc21 299761985 CQLRFYQFDJMFJT-DHIUTWEWSA-N 428.532 3.570 0 50 IHAA Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1C[C@@H](C)OC2(CCOCC2)C1 468491325 FREUYSUOPPYFCM-OAHLLOKOSA-N 432.517 3.858 0 50 IHAA O=C(c1cccnc1)N1CCC(C(=O)N2CCO[C@H](c3ccccc3C(F)(F)F)C2)CC1 782061511 KPNZRUMRLBSOJM-FQEVSTJZSA-N 447.457 3.553 0 50 IHAA Cc1ccc(C[C@H](CNC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)cc1 1875263045 CQYKUYWFAADVNT-RPWUZVMVSA-N 444.531 3.916 0 50 IHAA Cn1cccc1-c1csc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCC4)n1 2325724250 NIPINTPDSLQBFW-UHFFFAOYSA-N 425.539 3.919 0 50 IHAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)c1 6088821 MAITWPWQVSHLLY-UHFFFAOYSA-N 437.568 3.670 0 50 IHAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC[C@H]1COc2ccccc2O1 11782979 UXTWHOISLFYLGE-CUNXSJBXSA-N 444.531 3.768 0 50 IHAA C[C@H]1CN(C(=O)[C@@H]2CC23CCN(Cc2c[nH]nc2-c2ccc(Cl)cc2)CC3)C[C@@H](C)O1 11789405 WVFXLMZZXXIWBQ-FVJLSDCUSA-N 442.991 3.968 0 50 IHAA COc1ccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)o1 11880052 WJWNHDLONXGARM-HSZRJFAPSA-N 438.568 3.789 0 50 IHAA O=C(NCCN1CC[C@H](c2ccccc2)C1)c1cc(COc2c(F)cccc2F)on1 12372879 JNPLFWUUTSBIMC-KRWDZBQOSA-N 427.451 3.751 0 50 IHAA COc1ccc2cc(-c3n[nH]cc3CN3CCC(N4CCC[C@@H](CO)C4)CC3)ccc2c1 15069786 OVPWWGRRATUIHG-LJQANCHMSA-N 434.584 3.907 0 50 IHAA COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1 15919194 RMNKENUONFOHAG-UHFFFAOYSA-N 440.993 3.756 0 50 IHAA CCn1ncc(Cl)c1CNC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21 20602480 TUVOEYAXPANEII-UHFFFAOYSA-N 440.857 3.822 0 50 IHAA CCCN1CCC(N[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc4ccccc34)C2)CC1 23362420 FCWCFDNLJRHHEH-RSXGOPAZSA-N 436.644 3.771 0 50 IHAA O=C(NCc1nnc2ccc(-c3ccc(F)cc3)nn12)c1cccc(OC(F)(F)F)c1 169778406 XNGWSQJDWXUJPO-UHFFFAOYSA-N 431.349 3.759 0 50 IHAA O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Oc1ccc(Cc2ccccc2)cc1 195750431 BIUAVPJLPBTIMZ-IJPOMDLSSA-N 427.500 3.626 0 50 IHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCn1cc(C(C)=O)c2ccccc21 263585585 KIBKCXMZJFJAFS-XUZZJYLKSA-N 439.600 3.974 0 50 IHAA biogenic Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 334160531 GVIAIERXTZLYCE-HXUWFJFHSA-N 436.899 3.874 0 50 IHAA O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)C1CCN(c2cnccn2)CC1 475094895 VBGCVFWOSGFQJZ-KRWDZBQOSA-N 434.371 3.785 0 50 IHAA CCNS(=O)(=O)c1ccc(C)c(C(=O)N[C@@H](C)c2cn(C)c3cc(Cl)ccc23)c1 1875310483 RDILOLBFTRKYHQ-AWEZNQCLSA-N 433.961 3.929 0 50 IHAA COc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1Br 2969234 KKNOMSNSVGUIPR-UHFFFAOYSA-N 430.389 3.978 0 50 IHAA CC(=O)Nc1cc(C(=O)N[C@@H](C)c2nc(C)cs2)cc2ncn(CCc3ccccn3)c12 12054044 ZPDQROFORZRKBG-HNNXBMFYSA-N 448.552 3.888 0 50 IHAA COc1ccccc1CCCNC(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 12208790 HYIKAEDOYISNEO-HXUWFJFHSA-N 428.960 3.879 0 50 IHAA O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC(OCc2ccccc2)CC1 12585929 LEKUKGFWFNCVDO-UHFFFAOYSA-N 435.480 3.606 0 50 IHAA COc1ccc(Cl)cc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccccc1 16361897 XONAIBOTHJCMGZ-UHFFFAOYSA-N 436.961 3.802 0 50 IHAA O=C(CN1CCN(C(=S)NC2CCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1 54254410 QWZQCJLVBHCNJU-UHFFFAOYSA-N 438.597 3.852 0 50 IHAA Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(Br)c1)CCCCC3 169778351 VRJDEWNUVGKPJT-UHFFFAOYSA-N 429.318 3.634 0 50 IHAA CN(Cc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 170669161 FTRHZELHPPSLEQ-UHFFFAOYSA-N 437.500 3.871 0 50 IHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccco4)[C@H]3C2=O)cc1 238924264 RMZWPBIXXJEQBB-NJDAHSKKSA-N 432.432 3.507 0 50 IHAA COc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc2C)c1 239433681 YHRFHSKJRRFPRY-MAMHMVEESA-N 442.515 3.661 0 50 IHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCn1ccc2c(OC)cccc21 263585278 GZCRHOLAFNYXAO-RBBKRZOGSA-N 427.589 3.780 0 50 IHAA biogenic C[C@]1(c2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)cc2)NC(=O)NC1=O 918585772 QXJJFBOSOGYRRY-RUZDIDTESA-N 437.459 3.604 0 50 IHAA COc1ccc([C@H](CC(=O)N[C@H]2CN3CCC2CC3)c2ccc3cccnc3c2O)cc1 1848442989 RCNLCTIRAOUICE-GOTSBHOMSA-N 431.536 3.681 0 50 IHAA CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3OC)CC2)c1F 1875329855 GTVWYKJALOBPOS-UHFFFAOYSA-N 425.508 3.657 0 50 IHAA C[C@H]1CCc2c(sc3nc(CCN(C)Cc4nc(-c5ccccc5)n[nH]4)nc(N)c23)C1 1875335016 OZFGZQJTRKUNJR-AWEZNQCLSA-N 433.585 3.858 0 50 IHAA CCN(C(=O)c1cc(-c2ccc(O)cc2)c(C)nc1O)[C@H]1CCN(c2ccccc2)C1=O 2325730274 WTDYPPQZGYGVJJ-QFIPXVFZSA-N 431.492 3.736 0 50 IHAA COc1cncc(CCCOC(=O)c2nn(-c3ccc(F)cc3)cc2Br)c1 2325741809 NDNXHLWQQFRMSE-UHFFFAOYSA-N 434.265 3.967 0 50 IHAA FC1(F)CCNCC[C@H]1CCNc1ncnc2cc(I)sc12 2325839687 BCUZRKHBBKNNIK-VIFPVBQESA-N 438.285 3.733 0 50 IHAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2C(C)C)cc1 1071029 JZJXRVLRUMRWKF-HXUWFJFHSA-N 443.544 3.959 0 50 IHAA C[C@@H](C(=O)Nc1cccc(Br)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 1077870 NNQIZSYISBTDJN-NSHDSACASA-N 431.739 3.896 0 50 IHAA CCOC(=O)C1=NN[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 1168346 MJFSNBVEFYRPBX-HZPDHXFCSA-N 435.705 3.960 0 50 IHAA COC(=O)[C@@]1(C(F)(F)F)N=C2C=CC(Br)=CN2C(c2ccc(C)cc2)=N1 2050278 WMPXXMMZAPRUOR-MRXNPFEDSA-N 428.208 3.693 0 50 IHAA CCCc1nnc(NC(=O)[C@H](CC)Sc2nnc3c4ccccc4n(C)c3n2)s1 2776339 GKJCDTHMORIEBF-ZDUSSCGKSA-N 427.559 3.830 0 50 IHAA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 2841067 JKJDTBJJEOSSBJ-UHFFFAOYSA-N 443.960 3.746 0 50 IHAA CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1 2872140 IWMKRQFCJZOOSU-HXUWFJFHSA-N 425.451 3.857 0 50 IHAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 2997900 RSZDOMKUYVCYSW-UHFFFAOYSA-N 427.353 3.807 0 50 IHAA CCCO[C@@H]1CCCN(C(=O)c2cc(OC)ccc2OC2CCN(C(=O)C3CC3)CC2)C1 11873336 SHANZFLLEKFVIJ-OAQYLSRUSA-N 444.572 3.506 0 50 IHAA Cc1cccc(CNC(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C2CC2)n1 12078521 ZFXFAYCHJNXCQS-UHFFFAOYSA-N 428.471 3.979 0 50 IHAA COc1ccccc1CCCNC(=O)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 12208796 HYIKAEDOYISNEO-FQEVSTJZSA-N 428.960 3.879 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)N1CCN(c2ccccn2)CC1 12576121 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Cc1oc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCC[C@@H](c2cc[nH]n2)C1 1506416564 HHZADHINPZJBQJ-LLVKDONJSA-N 430.408 3.553 0 50 IHAA CCCCS(=O)(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857703034 FYIRUDMSHAIELF-NRFANRHFSA-N 436.618 3.605 0 50 IHAA COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC 845476 QRWVJHDEBYQMBT-KRWDZBQOSA-N 444.372 3.903 0 50 IHAA CCc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 1051782 CARODDACIMTWBQ-SFHVURJKSA-N 432.929 3.915 0 50 IHAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1 1154306 PRPQZJSRKIYIAK-UHFFFAOYSA-N 433.391 3.675 0 50 IHAA CCOc1ccc2nc(SCC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)sc2c1 2989350 IAYWMZRXAFUTJN-UHFFFAOYSA-N 432.479 3.822 0 50 IHAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(O)cc1)C(Cl)(Cl)Cl 3091959 OPWAUJHLCIHTDA-OAHLLOKOSA-N 432.760 3.734 0 50 IHAA CSc1cccc(NC(=O)N2CCC[C@@H](CNC(=O)c3ccc4c(c3)OCO4)C2)c1 11661805 DPODZPSAMVJYQA-HNNXBMFYSA-N 427.526 3.811 0 50 IHAA CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)nc1C 12140044 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CCOC(=O)c1sc2ncn([C@@H](C)C(=O)OCc3ccccc3Cl)c(=O)c2c1C 921168 JOMBHXZDOMRMFP-LBPRGKRZSA-N 434.901 3.901 0 50 IHAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OC(C)C)c(Br)c2)C1=O 1125851 PFBOVRCOYPTICR-CEITULEQSA-N 428.304 3.834 0 50 IHAA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 1460852 UIDDXYTVTPXDPS-JLBUNGTFSA-N 431.916 3.905 0 50 IHAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC3)n1 11786869 BYEXBPYTMBDDQJ-UTKZUKDTSA-N 441.959 3.756 0 50 IHAA Cc1ccccc1CC(=O)NC[C@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 11880763 ZAGDDVDMYSNFJE-JOCHJYFZSA-N 435.545 3.728 0 50 IHAA CCS(=O)(=O)c1ncc(CN(CC2CCC2)C[C@H]2CCCO2)n1CCc1ccccc1 11936474 CQPHWXIQTXMWAM-HSZRJFAPSA-N 445.629 3.701 0 50 IHAA Clc1ccc(-n2cccc2CN2CCc3nnc(CCc4ccccc4)n3CC2)nc1 12130266 RHQOSNQWCNSOOY-UHFFFAOYSA-N 432.959 3.961 0 50 IHAA CCc1cc(CNC(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)on1 12473072 BMRSGHUWXRFZKK-UHFFFAOYSA-N 431.540 3.716 0 50 IHAA COc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)cc1 14996146 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Cc1nnnn1-c1ccc(F)c(NC(=O)CN2CC=C(c3cccc4ccccc34)CC2)c1 472778191 VIBLMYGLVULBIY-UHFFFAOYSA-N 442.498 3.991 0 50 IHAA O=C(Nc1cccc(NS(=O)(=O)c2ccccc2)c1)c1cccc(N2CCCC2=O)c1 478507439 VPFNCNKUNUHTSJ-UHFFFAOYSA-N 435.505 3.867 0 50 IHAA O=C(CN1CCC(O)(c2ccccc2Cl)CC1)N[C@H](c1ccccc1)c1nccs1 769819904 VAKRZQFAPFYVGG-OAQYLSRUSA-N 441.984 3.986 0 50 IHAA O=C(NC[C@@H]1CCCN(C[C@H](O)COc2cccc3[nH]ccc23)C1)OCc1ccccc1 796469499 WCYGMWKSLXXOMY-SFTDATJTSA-N 437.540 3.546 0 50 IHAA O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N1CCO[C@H](c2ccccc2)C1 952987130 RCNUAOWEDFKZLN-QFIPXVFZSA-N 436.577 3.898 0 50 IHAA C[C@@H](O)c1nc2ccc(NC(=O)C3(c4ccc(S(C)(=O)=O)cc4)CCCCC3)cc2[nH]1 952990292 XWOCHZAMTDJQFW-OAHLLOKOSA-N 441.553 3.860 0 50 IHAA CC(C)CC1(CNC(=O)[C@@H]2CC(=O)N(c3nnc(Cc4ccccc4)s3)C2)CCC1 1857737623 VVSIDPOMFOLDNF-GOSISDBHSA-N 426.586 3.814 0 50 IHAA CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)c2c[nH]c3nccc(Cl)c23)CC1 2325708521 XBCUQYPSQVJJEV-CQSZACIVSA-N 429.927 3.988 0 50 IHAA CO[C@@H]1CC[C@@]2(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H]3C[C@H]3c3cccc4ccccc34)CC[C@@H]12 2325839028 GWZPBQJVBWHIFP-ZSYMDFBSSA-N 444.575 3.960 0 50 IHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)nc(C)n1 671411 FVEDZYTUNMQQER-LFYBBSHMSA-N 426.473 3.685 0 50 IHAA O=C(Nc1nnc(-c2ccccc2)s1)c1cccc(S(=O)(=O)N2CCCCC2)c1 837318 GXBHNYOIKGJHFC-UHFFFAOYSA-N 428.539 3.632 0 50 IHAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C)C1=O 11788073 XGWBIGBGJWSESP-NTKDMRAZSA-N 440.927 3.729 0 50 IHAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4ncccc4C)ccc3O2)c(OC)c1OC 12054533 RZRFDRKJIXPJBU-SFHVURJKSA-N 434.492 3.816 0 50 IHAA CC(C)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3O2)nnc1SCc1ccccc1F 12149916 ULCFRUOGEDRQPD-FQEVSTJZSA-N 440.544 3.985 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)N1CCN(c2ccccn2)CC1 12473660 JCPQMBKVCXWCGD-IBGZPJMESA-N 440.975 3.716 0 50 IHAA O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1 12584006 KECQZCQJOWNRKH-OAQYLSRUSA-N 426.524 3.909 0 50 IHAA COc1cc(CNCCC2CCN(C)CC2)ccc1OC[C@@H](O)CN1CCCCCCC1 14959728 XXHCVZDYJHWHCI-DEOSSOPVSA-N 447.664 3.523 0 50 IHAA CC(C)S(=O)(=O)c1ncc(CN(C)[C@@H](C)c2nccs2)n1CCc1ccccc1 15065795 ZMPCGHVJUHKGBU-KRWDZBQOSA-N 432.615 3.957 0 50 IHAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1ccccc1Br 138563154 QJCURQTXLXBLPY-RCCFBDPRSA-N 446.732 3.638 0 50 IHAA Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N[C@@H]1C[C@@H]1c1c(F)cccc1Cl 170636935 BGIMDOJRPHIVDF-SWLSCSKDSA-N 446.935 3.907 0 50 IHAA COC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)n2cc(Cl)ccc2nc1=O 205977270 VPRZVNMEWRDUCR-ZDUSSCGKSA-N 442.777 3.647 0 50 IHAA Cc1ccc(-c2cnc(CCC(=O)Nc3cccc(C(=O)N4CCC[C@@H](O)C4)c3)o2)cc1 476242928 VGEIUGNBYDQYQC-OAQYLSRUSA-N 433.508 3.818 0 50 IHAA CN(C)Cc1cnc(CN2CC[C@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)s1 952895236 YICAQYVBBPORFZ-IBGZPJMESA-N 437.491 3.961 0 50 IHAA COc1ccc(OCc2cc(C(=O)N3CCN[C@H](c4cccc(OC)c4)C3)c(C)o2)cc1 1875316608 CGFYCHWVFCRRRB-DEOSSOPVSA-N 436.508 3.971 0 50 IHAA Cc1cncc(CC(=O)N2C[C@H]3C[C@H]2CC[C@H]3NC(=O)[C@]2(C)CCc3ccccc3C2)c1 1875359540 IAXJMGFDSDFKPQ-ANNHOSHMSA-N 431.580 3.623 0 50 IHAA NC(=O)c1cc(N[C@H]2CN(C(=O)c3ccc4c5c(cccc35)CC4)Cc3ccccc32)ncn1 1875360874 MYGVPYDQTKIEAV-QHCPKHFHSA-N 449.514 3.637 0 50 IHAA Cc1noc(C)c1CN(C(=O)[C@H](C)[C@@H](C)C(=O)N(Cc1c(C)noc1C)C1CC1)C1CC1 2325741681 NXMHZYUUCPUVEV-ZIAGYGMSSA-N 442.560 3.851 0 50 IHAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC(=O)c2ccccc2)c(OCC)c1 956321 MJUOBTOBGQJABU-HXUWFJFHSA-N 440.521 3.660 0 50 IHAA COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 1142541 CBZSQNRUFDHTBP-UHFFFAOYSA-N 437.732 3.915 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1cccs1 8779637 QRRFHGLWNVJELV-QIPHDZALSA-N 444.965 3.513 0 50 IHAA CCC(=O)[C@H]1CCCN(C(=O)c2ccc(OC3CCN(C(=O)c4cccnc4)CC3)cc2)C1 12072657 ZLPHTIQDSNOTKG-NRFANRHFSA-N 449.551 3.597 0 50 IHAA O=C(CSc1ccccc1)Nc1cnn(CC(=O)N2CCCC[C@@H]2c2ccccn2)c1 12163152 WTLWYARYBCSIAV-OAQYLSRUSA-N 435.553 3.763 0 50 IHAA CC1=C(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)OCCO1 12305608 DIRUZNGVWZRLDO-UHFFFAOYSA-N 435.568 3.909 0 50 IHAA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccsc1)CC2 14536980 BYCFRWXHMAJBFR-UHFFFAOYSA-N 426.586 3.988 0 50 IHAA O=C(NCCc1c[nH]c2ccccc12)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 14957312 VXOXRWOHAGCEIJ-UHFFFAOYSA-N 431.536 3.920 0 50 IHAA COc1ccc(CCN(C)[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc1OC 19229056 FXVIYYJFVAAEHL-IBGZPJMESA-N 426.586 3.847 0 50 IHAA COc1cc(CN2CCN(Cc3[nH]c4c(C)cccc4c3C)C[C@@H]2CCO)cc(OC)c1 19839522 XCYDOKBXCACUBK-NRFANRHFSA-N 437.584 3.871 0 50 IHAA CN1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(F)cc2)CC1 22922913 YWFKBWFLDDGLAY-WIOPSUGQSA-N 438.591 3.683 0 50 IHAA CSCCCN1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 23251407 GEIATZWXLDREKB-QHCPKHFHSA-N 435.609 3.780 0 50 IHAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 102049299 TZZXASBXKULTJC-GJZGRUSLSA-N 439.899 3.813 0 50 IHAA Cc1ccc(O[C@H](C)C(=O)N2CCN(Cc3cccnc3)C[C@@H]2C)c(Br)c1 225390625 FPTPDBYTAUCIOX-DLBZAZTESA-N 432.362 3.653 0 50 IHAA O=S(=O)(c1csc(-c2ccc(Br)cc2)n1)N1CCO[C@H]2CCCC[C@H]21 230059458 AYMRJRDJJQJWPU-CABCVRRESA-N 443.388 3.905 0 50 IHAA C[C@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239175797 QQPAECOOQXUPNY-PLPWEAOMSA-N 426.472 3.966 0 50 IHAA C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@@]2(C)O 242522388 IQDIERHFZVCNRZ-PIGRYFRLSA-N 429.645 3.886 0 50 IHAA biogenic COc1cc(OC)c(NS(=O)(=O)c2cnc(Cl)c(Br)c2)cc1Cl 253426277 YZTPEVMZHPBYRU-UHFFFAOYSA-N 442.118 3.969 0 50 IHAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)c1=O 299800246 XINUBAUSRFNQKE-UHFFFAOYSA-N 448.523 3.640 0 50 IHAA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1ccc(OCc2ccccc2)cc1 745866721 QCQFCCBZRJYZTB-UHFFFAOYSA-N 429.432 3.710 0 50 IHAA C[C@H]1CCCN(CCOc2ccccc2CN2CCCN(C(=O)c3ccoc3)CC2)C1 822413184 QOJNRIDWVJTZMH-NRFANRHFSA-N 425.573 3.738 0 50 IHAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 655636 SUKJVSWWLNHYKF-UHFFFAOYSA-N 426.494 3.538 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)cc1Cl 1075752 HQVSVZGVDJROSB-UHFFFAOYSA-N 436.961 3.598 0 50 IHAA COc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1119064 HVOUYKQPXNUJBK-UHFFFAOYSA-N 425.963 3.942 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1 1158837 XJTSTYNQZIBCLP-UHFFFAOYSA-N 437.359 3.797 0 50 IHAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O 8396389 SPEZJZNDUGDVFQ-GMROUXNLSA-N 429.479 3.905 0 50 IHAA CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCC(=O)O)cc1 12381661 SRKBKMAHYZDZDK-RGEXLXHISA-N 428.916 3.999 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3c(C)nn(C)c3Cl)C2)c(OC)c1 12709608 BOCDJFUHENGPHO-QGZVFWFLSA-N 448.995 3.708 0 50 IHAA CCN(C[C@@H]1CCCO1)C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12716285 ZCYMSYXVEWXCDP-NRFANRHFSA-N 434.584 3.876 0 50 IHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4c[nH]c5ccccc45)CC3)C2=O)cc1 14740617 FRCWAARLKYTMAL-UHFFFAOYSA-N 432.524 3.605 0 50 IHAA CCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C)sc2c1CC[C@@H](C)C2 17099159 NBPQEKJLJFUJTI-LLVKDONJSA-N 434.587 3.786 0 50 IHAA Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1 71787965 XCUCPOPYQXVOJN-UHFFFAOYSA-N 432.670 3.840 0 50 IHAA in-vitro CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CN1CCN(C(=O)c2ccco2)CC1 169681414 LLEKRQUQGDDCLN-SFHVURJKSA-N 439.556 3.755 0 50 IHAA COc1cc(OC)c(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)cc1Cl 169777280 KUJYWSDVFILTGJ-UHFFFAOYSA-N 444.919 3.542 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cccc4[nH]ccc34)CC2)c(C)c1 225423140 ZRAXHWMDNFZZBZ-UHFFFAOYSA-N 439.581 3.844 0 50 IHAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F)N1CCC[C@H]2COCC[C@@H]21 465486843 OPPNUBXRDUACCR-OPXVNJCFSA-N 432.511 3.766 0 50 IHAA O=C(Nc1cccc(C(=O)N2CCc3nn[nH]c3C2)c1)Nc1ccc(Cl)c(Cl)c1 469426187 LFRAUNWFTQDVOD-UHFFFAOYSA-N 431.283 3.954 0 50 IHAA C[C@@H]1CN(C(=O)[C@@H]2C[C@]23CCc2ccccc23)CCN1C(=O)[C@H]1C[C@]12CCc1ccccc12 475272197 XZNUAZZMZFCUNG-ICYWOSNHSA-N 440.587 3.854 0 50 IHAA COc1cccc(-n2cc(NC(=O)c3cc(-c4ccccc4)nc4c3c(C)nn4C)nn2)c1 1776004679 NYCWOLJTVMKYPY-UHFFFAOYSA-N 439.479 3.785 0 50 IHAA C[C@H]1C[C@H](n2nc(-c3ccc(N(C)C)cc3F)nc2COC2CCOCC2)C[C@@H](C)O1 1875341498 VLXOMEFNHKDJDF-ALXJQNPVSA-N 432.540 3.974 0 50 IHAA Cc1oc(C(C)C)cc1C(=O)N=[S@@]1(=O)CCCN(C(=O)[C@]23C[C@H]2COC32CCC2)CC1 1875392594 JSLUKUWVUDZUGF-LMUWUARSSA-N 448.585 3.511 0 50 IHAA COc1cc(Br)c2[nH]c(=N[C@H]3C[C@@H](OC(C)(C)C)C34CCC4)[nH]c(=N)c2c1 2325839854 HEHGFMMFVSGECJ-LSDHHAIUSA-N 435.366 3.774 0 50 IHAA COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 1143245 OCASMUCFYCONEQ-UHFFFAOYSA-N 431.330 3.626 0 50 IHAA COc1ccc(-n2c(=O)c3c4c(sc3n3c(SC)nnc23)COC(C)(C)C4)cc1 1204996 QYKAZEMDQJSQHX-UHFFFAOYSA-N 428.539 3.677 0 50 IHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c(OC)c1 2836577 VITAVSITWGVVDH-UHFFFAOYSA-N 447.329 3.957 0 50 IHAA COc1ccccc1C(=O)N/C(=C/c1ccc(F)cc1)C(=O)Nc1ccc(C(=O)O)cc1 2955099 GPEPSFVXPCOIQC-XSFVSMFZSA-N 434.423 3.942 0 50 IHAA COC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3ccc4ccccc4c3)CC2)C1=O 3995418 DSEIKQVUTKGLGT-UHFFFAOYSA-N 443.547 3.654 0 50 IHAA in-vitro COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4)OC[C@H]23)cc(OC)c1OC 4098936 HRLFUIXSXUASEX-RZTYQLBFSA-N 446.496 3.813 0 50 IHAA biogenic,in-vitro O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1 4199662 XBHJAHLNBMXZEM-XMMPIXPASA-N 440.609 3.710 0 50 IHAA CCOC(=O)C1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)CC1 4258237 BBQQCDYBOPDRGB-UHFFFAOYSA-N 435.524 3.560 0 50 IHAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2cc(OC)c(O)c(OC)c2)C1 11709755 GYKAIHMEXOFRCM-VWLOTQADSA-N 443.540 3.806 0 50 IHAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)[C@@H](C)Oc2cccc(Cl)c2)CC3)n1 11786865 BYEXBPYTMBDDQJ-DYESRHJHSA-N 441.959 3.756 0 50 IHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc(CC(C)C)[nH]n3)C2)c(OC)c1 11935919 QPMSRHGCOGXABK-IBGZPJMESA-N 442.604 3.934 0 50 IHAA CC(=O)Nc1cc(C(=O)N(C)CC[C@@H]2CCCCO2)cc2ncn(CCc3ccccn3)c12 14969743 HRQHOHSAESIKAY-NRFANRHFSA-N 449.555 3.664 0 50 IHAA O=C(NCCCn1nnc2ccccc21)c1cc(COc2ccc3c(c2)CCCC3)on1 15073235 QNYLRCOUNNBXLD-UHFFFAOYSA-N 431.496 3.697 0 50 IHAA CC1(C)C[C@@H](C(=O)N2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)CCO1 76915983 BFXJARHITKMKDR-QFIPXVFZSA-N 441.616 3.559 0 50 IHAA Cc1cc(NC(=O)N2CCC(c3nc(C)no3)CC2)n(-c2ccc(C(F)(F)F)cn2)n1 170594791 STIJHCNJIQMBSF-UHFFFAOYSA-N 435.410 3.697 0 50 IHAA CCOC(=O)C1([C@H](C)NCC[C@@](C)(O)c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 252504219 VIIZRUZVQXGLLA-YADARESESA-N 448.604 3.843 0 50 IHAA COc1cc(OC)cc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)c1 263618629 URMGXMATUMSXBW-GOSISDBHSA-N 439.468 3.748 0 50 IHAA COC(=O)c1c(F)cccc1S(=O)(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 466247686 DLTGTOUXMJDBBU-UHFFFAOYSA-N 425.441 3.956 0 50 IHAA COCc1cc(C)nc2sc3c(O)nc(-c4cc(OC)c5c(c4OC)OCO5)nc3c12 1848444192 UJYFHJGDSIUZSB-UHFFFAOYSA-N 441.465 3.813 0 50 IHAA Cc1nc(C)c(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)s1 1857705156 VLGOKKAEQCYLEY-HXUWFJFHSA-N 441.597 3.999 0 50 IHAA O=C(c1cc(Cl)ccc1Cl)N1CC2(C1)CN(C(=O)c1c(Cl)n[nH]c1C1CC1)C2 1875327019 VQTMJJBVSNHRPP-UHFFFAOYSA-N 439.730 3.846 0 50 IHAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc(OC)c1OC 862462 DTOTURMTLSEIKF-SFHVURJKSA-N 447.944 3.797 0 50 IHAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccncc1 1075490 HNGGODBZEGPILW-QFIPXVFZSA-N 437.293 3.852 0 50 IHAA COc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1145738 QJZMZCGWTKVPMF-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA CC(=O)NCSC(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2517145 HJXCJYNKTHOYRD-FQEVSTJZSA-N 442.537 3.584 0 50 IHAA CC(C)n1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1-c1ccco1 9096022 JSFKMRUEADOUDT-UHFFFAOYSA-N 429.521 3.699 0 50 IHAA CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN2C(=O)CSC2=O)cc1 12028914 AUMGRBRWSZFRJD-HSZRJFAPSA-N 433.533 3.900 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN([C@H](C)Cc3ccccn3)CC2)c(Cl)c1 12460205 NBABHWNZYWOCJX-QGZVFWFLSA-N 431.964 3.586 0 50 IHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(C4CCOCC4)CC3)C2=O)c1 14535345 VHLSRRUHFHLGBI-UHFFFAOYSA-N 443.588 3.519 0 50 IHAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC([C@H](C)N2CCOCC2)CC1 15077725 RNLMYWQICYBEFT-HNNXBMFYSA-N 447.963 3.965 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccc(C)s3)cnc21 19112453 YYOKXMLVDDMGAC-AWEZNQCLSA-N 442.541 3.800 0 50 IHAA CCOC(=O)N1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 20109862 OZJWNKADMFMNNX-GKWUYRECSA-N 442.600 3.668 0 50 IHAA Cc1cnc(CN[C@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)cn1 20909589 MNWXQYBDJBHOPL-SFHVURJKSA-N 449.555 3.585 0 50 IHAA Cc1ccc(OCc2nn3c(CN4CCN(c5ccccc5)CC4)nnc3s2)cc1C 65365688 DRFHLKNYGGCQRE-UHFFFAOYSA-N 434.569 3.704 0 50 IHAA CN(C)c1ncn(-c2cccc(NS(=O)(=O)Cc3cc(Cl)cc(Cl)c3)c2)n1 170617348 QUCNVZDBYIHXRC-UHFFFAOYSA-N 426.329 3.582 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@H]2CCSc3ccccc32)cc1 248011225 IUMXSXITUXCGOX-VQTJNVASSA-N 430.595 3.892 0 50 IHAA CC(C)C[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O)c1nc2ccccc2n1C 252572410 ZFXYKRPAKCFLKF-VQTJNVASSA-N 447.539 3.957 0 50 IHAA Cc1ccn2cc(-c3ccc(NC(=O)[C@H](c4cccnc4)N4CCOCC4)cc3)nc2c1 827654453 NCFPJRAFKKMVFW-DEOSSOPVSA-N 427.508 3.717 0 50 IHAA CCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC(Nc3ccccc3Cl)CC2)c1 1327107586 IBDSQKJERTZCOX-UHFFFAOYSA-N 435.977 3.697 0 50 IHAA O=C(N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O)N1CC(F)(c2ccccc2)C1 1875301843 SKHUDIUZBKRYJK-KRWDZBQOSA-N 437.393 3.581 0 50 IHAA O=C(Nc1ccccc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389736 ZRARXLJYPIZFJY-MRXNPFEDSA-N 428.418 3.958 0 50 IHAA Cc1cc2occ(CC(=O)N3CCC[S@](=O)(=NC(=O)[C@H]4C[C@H]4F)CC3)c2cc1C(C)C 2332239076 VLGDHEWBAXLTGS-PLURTKGISA-N 448.560 3.992 0 50 IHAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2c(c1)OCCO2 1124154 IGRWEIVAAAUSQT-UHFFFAOYSA-N 437.315 3.664 0 50 IHAA O=C(COc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 1211812 RCVKPERXWXTZSO-KRWDZBQOSA-N 443.219 3.715 0 50 IHAA Cc1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1Cl 2985445 CKKAQALPKWYCGW-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA CC(=O)c1ccc(-c2nnc(CCC(=O)N3CCC[C@H](OCc4ccccn4)C3)o2)s1 12076083 YEOMNAQRBVQQJL-KRWDZBQOSA-N 440.525 3.536 0 50 IHAA CC(C)n1cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c(=O)c(C(=O)NC(C)(C)C)c1 12572505 SVCZSLLJPPSXHL-INIZCTEOSA-N 427.423 3.584 0 50 IHAA COc1ccccc1CN1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 12575884 HFHOQJIUPZHSMG-UHFFFAOYSA-N 445.991 3.683 0 50 IHAA Cc1ccccc1-n1cc(CN(C)C(=O)c2nc(N3CCCC3)nc3c2CCCC3)cn1 12593226 RBNXTBQTHUNROI-UHFFFAOYSA-N 430.556 3.722 0 50 IHAA O=S(=O)(c1cccs1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 14983760 PDFGFVBPWJMOPI-IBGZPJMESA-N 444.578 3.950 0 50 IHAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)c2cc(-c4ccccc4)no2)CC3)n1 14987007 IBPRTRIGQBDPDN-HXUWFJFHSA-N 430.508 3.604 0 50 IHAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 19720718 CVEFCAHCRMJDQG-OAQYLSRUSA-N 427.932 3.583 0 50 IHAA CCOc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)N[C@H](CC(C)C)C(=O)O)cc1 22229265 RCHNJDPLZNBHJO-ONQWYEKWSA-N 438.524 3.780 0 50 IHAA CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl 25560782 KDSZSNNGAOOPDJ-AWEZNQCLSA-N 440.780 3.762 0 50 IHAA 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N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CC(=O)N1CCCC1 252498387 RAUYUEYZVIBBKE-UHFFFAOYSA-N 447.358 3.757 0 50 IHAA COc1cc2ncn(CCCC(=O)OCc3ccc(SC)s3)c(=O)c2cc1OC 328599923 ULCQKKWHCKHEEG-UHFFFAOYSA-N 434.539 3.721 0 50 IHAA Cc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1O[C@H](C)C(=O)O 1875257453 LSKWMQLAQQFQCW-VGOFRKELSA-N 432.476 3.957 0 50 IHAA COc1ccc(Nc2nc(C(=O)NC[C@@H](Cc3ccc(F)cc3)C(=O)O)cs2)cc1 2325851279 VAVPITBZBXHCQR-CQSZACIVSA-N 429.473 3.708 0 50 IHAA COc1cc(CC(=O)N2CCC3(CC2)OCCc2ccsc23)c(C(C)=O)cc1OC 2356153653 PRXQUMGKKVQHLZ-UHFFFAOYSA-N 429.538 3.601 0 50 IHAA C[C@@H]1CCc2c(sc(NC(=O)c3cccc(I)c3)c2C(N)=O)C1 1070470 DEYRAMGPKBKRLI-SECBINFHSA-N 440.306 3.829 0 50 IHAA O=C(N[C@H](n1cnc2c(N3CCCCC3)ncnc21)C(Cl)(Cl)Cl)c1ccco1 2675011 RAWUNBOYWDOVKU-MRXNPFEDSA-N 443.722 3.708 0 50 IHAA Cc1ccc(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2CC(C)C)c(C)c1 2785103 FZJXMRQIKTZBFS-KEBDBYFISA-N 439.585 3.912 0 50 IHAA COc1ccc(CCNC(=S)Nc2ccc(I)cc2)cc1OC 2855560 WGNZDFQWLPOXDP-UHFFFAOYSA-N 442.322 3.838 0 50 IHAA O=C(NCC(c1ccccc1)c1ccccc1)c1nn(-c2ccccc2Cl)nc1CO 8613432 YWTQRNVXLKTOSQ-UHFFFAOYSA-N 432.911 3.975 0 50 IHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc(C)cc2C)C3)o1 11790534 JCVACCHQWPGPOO-UHFFFAOYSA-N 447.535 3.875 0 50 IHAA Cc1nc(C)n(CC(=O)NC[C@H]2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)n1 12021354 GQKGEJVIHCGXLL-LJQANCHMSA-N 446.429 3.580 0 50 IHAA Cc1cc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)nc(C)n1 12027654 TZPFXCHFTBMIQQ-RUZDIDTESA-N 448.611 3.594 0 50 IHAA COCc1c(C(=O)N(C)Cc2csc(C)n2)cnn1-c1nccc(-c2cccs2)n1 12156416 RYJGDCADBFTXPN-UHFFFAOYSA-N 440.554 3.574 0 50 IHAA COc1ccc(Cc2noc(CN3CCC([C@H](O)c4cccs4)CC3)n2)cc1OC 12429225 RMTCGXQUOGWYDH-QFIPXVFZSA-N 429.542 3.685 0 50 IHAA O=C(c1cc(C2CC2)n[nH]1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 15075260 VQFIHSRXJZKAIR-LJQANCHMSA-N 447.505 3.733 0 50 IHAA CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1 16448028 INGDAWMQPSZDFE-UHFFFAOYSA-N 433.917 3.977 0 50 IHAA O=C(NCCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16448630 NKFACVGXCOBAGI-MRXNPFEDSA-N 441.380 3.753 0 50 IHAA COc1ccc(CN2CCN(Cc3cccc(Br)c3)CC2)c(OC)c1OC 19552830 RPIRWRSLZXUHMA-UHFFFAOYSA-N 435.362 3.793 0 50 IHAA OCC[C@@H]1CN(Cc2cnn(-c3cccc(Cl)c3)c2)CCN1Cc1ccccc1F 20996479 HPTKXHBGQGWEFY-JOCHJYFZSA-N 428.939 3.734 0 50 IHAA COc1cc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc2c1OCO2 22077952 ZZAOGCFCKJFTGB-HSZRJFAPSA-N 443.507 3.929 0 50 IHAA O=C(N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1ccccc1Br 169754065 LMLQWWRYPDNVIK-OAHLLOKOSA-N 429.293 3.987 0 50 IHAA CCOC(=O)c1ncn(C2CCN(C(=O)Nc3cccc(Cl)c3OC(C)C)CC2)c1N 242242377 XUIQYKJNWRLPRA-UHFFFAOYSA-N 449.939 3.952 0 50 IHAA O=C(NC[C@H]1CCc2ccccc2C1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 735278327 VISNBWNQCIQWMJ-KRWDZBQOSA-N 445.544 3.783 0 50 IHAA CCn1ncc(CNC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)c1C 815406 MOUBTHNHKVWTLJ-UHFFFAOYSA-N 440.454 3.797 0 50 IHAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2cccnc2)cc1 853230 KPJUBQLJFVKVOP-UHFFFAOYSA-N 429.929 3.631 0 50 IHAA COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 860627 JCZAPOCBMJVKCA-OAHLLOKOSA-N 445.497 3.507 0 50 IHAA CCOC(=O)c1sc(NC(=O)[C@@H](C)Oc2ccc(OC)cc2)c(C(=O)OCC)c1C 944749 LQTBAEQQGUJPTD-CYBMUJFWSA-N 435.498 3.825 0 50 IHAA C[C@H]1CCc2c(sc(NC(=O)c3cccc(I)c3)c2C(N)=O)C1 1070469 DEYRAMGPKBKRLI-VIFPVBQESA-N 440.306 3.829 0 50 IHAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Br)cc1 1111761 CBDXJOIADYDBPN-GOSISDBHSA-N 440.301 3.977 0 50 IHAA O=C1N[C@@](NC2CCCCC2)(C(F)(F)F)C(=O)N1c1ccc(OC(F)(F)F)cc1 2192301 HKROOWLNNBAHNU-OAHLLOKOSA-N 425.329 3.822 0 50 IHAA CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2ccccc2c1 2768751 HUMNBEKWYJZVMN-NRFANRHFSA-N 436.533 3.873 0 50 IHAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1 2840952 KZFRJLXGDUAEPT-UHFFFAOYSA-N 443.960 3.921 0 50 IHAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 6924493 AUNLWNNYVOALST-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2C)cc1 9075478 LTRNGPZUYFPGMH-UHFFFAOYSA-N 425.514 3.570 0 50 IHAA CCOc1ccc(CCNC(=O)CN2C(=O)CCSc3ccccc32)cc1OCC 9833372 VNZSIAWADICYBK-UHFFFAOYSA-N 428.554 3.672 0 50 IHAA O=C1CC[C@@H](CCNCc2ccccc2F)N1CC1(N2CCOCC2)CCCCCC1 12003535 RWRMZVWWIUNFOT-QFIPXVFZSA-N 431.596 3.722 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)CCN2CCCC2=O)C1)Nc1ccc(C(F)(F)F)cc1 12074466 GCPDPOORJUOGNL-INIZCTEOSA-N 439.478 3.675 0 50 IHAA COCCNC(=O)c1ccc(OC2CCN(Cc3cccc(C(C)=O)c3)CC2)c(Cl)c1 12430977 OUSMYQBLSGPPBR-UHFFFAOYSA-N 444.959 3.962 0 50 IHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc(F)c1)CC2 14531145 IFRFSJSNMVUKTE-UHFFFAOYSA-N 425.504 3.653 0 50 IHAA O=C(c1ccco1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14536081 FTWGABWTVHEIGJ-UHFFFAOYSA-N 449.526 3.932 0 50 IHAA CC(C)CCN1C(=O)N(CC(C)C)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 14750619 ICWGROMYTWOSHW-UHFFFAOYSA-N 439.604 3.874 0 50 IHAA CC[C@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 390832740 VLYRJXLHVQQJKA-GOTSBHOMSA-N 430.504 3.796 0 50 IHAA COc1cccc2c1C1(CCN(c3ncccc3C(=O)N3C[C@H]4CC[C@@H]3C4)CC1)OCC2 1704331881 NNDLIDUDIPTGAF-AZUAARDMSA-N 433.552 3.783 0 50 IHAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)c2ccccc2C1=O 947892 DDYTWGFZOVTATB-UHFFFAOYSA-N 434.473 3.827 0 50 IHAA CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccccc2Cl)c1 1245678 YZSHPOKLTGHLLO-GOSISDBHSA-N 431.945 3.695 0 50 IHAA Cc1nn(CC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1Cl 2778627 PSYANFNYUCRMOY-CYBMUJFWSA-N 447.992 3.846 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)CCc2[nH]nc3c2CCCC3)C1 11935618 DQUNDIGQXZXPBR-VWLOTQADSA-N 441.547 3.775 0 50 IHAA CN1CCCCC[C@@H]1C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 12315869 YSROQXVXIRZACE-HXUWFJFHSA-N 442.539 3.704 0 50 IHAA Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nn2)n1 13009106 HYNAXUHFWJGQGI-UHFFFAOYSA-N 438.535 3.909 0 50 IHAA Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@@H](NCc1cc3ccccc3[nH]1)C2 14748215 PPHTYOFZVMRREZ-LJQANCHMSA-N 431.515 3.618 0 50 IHAA CCN(CC)C[C@H](O)COc1cc(CN(C)CCOc2ccc(C)cc2)ccc1OC 15080195 XKLCIUQPNLMXEO-QFIPXVFZSA-N 430.589 3.596 0 50 IHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2Br)c1 16003664 RTWLRWXGLIGAHM-UHFFFAOYSA-N 441.347 3.741 0 50 IHAA c1cnc2c(CN3CCC[C@H](N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)cccc2c1 95347220 ZMPAYUWWKLNPQM-DEOSSOPVSA-N 444.579 3.746 0 50 IHAA c1ccc(Cn2ncnc2[C@@H]2COCCN2c2ncnc3sc4c(c23)CCCC4)cc1 242147502 WSHYASGDSAZKBG-SFHVURJKSA-N 432.553 3.788 0 50 IHAA O=C(Nc1ccnn1C1CCN(C(=O)c2onc3c2CCCC3)CC1)c1cccc(F)c1 826609270 ASGCYOQDCIURKI-UHFFFAOYSA-N 437.475 3.619 0 50 IHAA CCc1ccc([C@@H](O)CN(Cc2ccccc2)C(=O)c2ccc(N3CCOCC3)nc2)cc1 1875262661 NRZONFSMQUQXCD-VWLOTQADSA-N 445.563 3.857 0 50 IHAA O=C(NCc1ccccc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389415 NNLOCXJYENZJCP-QGZVFWFLSA-N 442.445 3.636 0 50 IHAA Cc1sc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)nc1-c1ccc2c(c1)CCCO2 2325702942 AFGNIYCKIBIWJN-UHFFFAOYSA-N 446.532 3.872 0 50 IHAA C[C@@H](NC(=O)c1cc(F)cc2cnccc12)c1ccc(Br)cc1OCCO 2325840269 VWONSGYRUSSSKZ-GFCCVEGCSA-N 433.277 3.999 0 50 IHAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1 667221 FAPHHDDGSQMRAS-UHFFFAOYSA-N 436.961 3.600 0 50 IHAA Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 720380 IDSSUCOZIJMLNB-UHFFFAOYSA-N 440.290 3.649 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1C 837348 NNWRWSVGZNKRGE-UHFFFAOYSA-N 430.555 3.796 0 50 IHAA C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 1079039 RDEAFSMGJPWJNV-MRXNPFEDSA-N 428.485 3.710 0 50 IHAA Nc1nnc(SCC(=O)Nc2ccc(Br)cc2Cl)n1-c1ccccc1 1112880 WCSDUIQVMONAER-UHFFFAOYSA-N 438.738 3.996 0 50 IHAA Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1C 1177136 YXEAJUDGEHRSSL-QHCPKHFHSA-N 441.483 3.937 0 50 IHAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1cc2ccccc2oc1=O 2463859 CMNAYBYWSOAUEH-AREMUKBSSA-N 425.440 3.800 0 50 IHAA CN1CCN(C(=S)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 8682466 KMEORUDTMIYUQO-UHFFFAOYSA-N 437.487 3.646 0 50 IHAA O=C(NCc1cccc(Cl)c1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9211060 PWWMJQCJKZZZJY-QGZVFWFLSA-N 438.963 3.739 0 50 IHAA CCc1c(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 12152670 LCQGIXIZAKRSFT-UHFFFAOYSA-N 437.515 3.770 0 50 IHAA O=C(NC[C@H]1CCCN(C(=O)Cc2cn3ccsc3n2)C1)c1cccc2ccccc12 12434082 OFUHLHSLWHKAFC-QGZVFWFLSA-N 432.549 3.760 0 50 IHAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnccn2)CC1 12451035 GLAGREJTNWMYCC-JOCHJYFZSA-N 434.565 3.774 0 50 IHAA CN1CCC[C@H](CN(CCc2ccccc2)Cc2ccc(Sc3nncn3C)o2)C1 12712655 FJILPCMKIFZMKN-FQEVSTJZSA-N 425.602 3.946 0 50 IHAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)C1 13949269 UEMDJLRNJBVECH-CHWSQXEVSA-N 449.019 3.869 0 50 IHAA C[C@H](Oc1ccc(Br)cc1)c1nnc(SCC(=O)NC2CCCC2)n1C 17103222 SZIILPLQZACWFU-LBPRGKRZSA-N 439.379 3.869 0 50 IHAA CC(=O)c1cc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cs1 19939020 PTRGUEZQEVYGLQ-FQEVSTJZSA-N 440.613 3.687 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)ncn2)n1 67604666 HVDXEZOCPFXENT-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 100889318 XDXJZBUCGIEITE-ZRBLBEILSA-N 442.471 3.520 0 50 IHAA CC(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=C(C)C[C@H]4C3=O)cc2)cc1 169684251 PADVOKDFVJTERK-RTOPAQNCSA-N 431.492 3.989 0 50 IHAA Cc1ccc(OCC(=O)NCc2ccc3c(c2)CN(C(=O)COc2ccc(C)cc2)C3)cc1 170600610 PTGWPZSXBKANDT-UHFFFAOYSA-N 444.531 3.920 0 50 IHAA CS(=O)(=O)N[C@H]1CCN(C(=O)c2ccccc2Oc2ccc(Cl)cc2Cl)C1 170629621 WIHXUZFWRDMXBZ-ZDUSSCGKSA-N 429.325 3.549 0 50 IHAA COc1ccc(N2C[C@H](C(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)CC2=O)c(OC)c1 257199390 FHSXSNPSRYDCDL-QRWLVFNGSA-N 433.508 3.732 0 50 IHAA Cc1c(CCC(=O)N(C)C[C@H]2CCCN3CCCC[C@@H]23)c(=O)oc2c(C)c(O)ccc12 299754463 RPJDHOMFOULMDT-NQIIRXRSSA-N 426.557 3.771 0 50 IHAA biogenic CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2[C@H]3CC[C@H]2CC(=O)NC3)cc1 481190998 NFDJMLSVEKENTL-SFTDATJTSA-N 428.536 3.903 0 50 IHAA Cc1cccc(-c2nnc3n2C[C@H](c2nc([C@H]4CCC(=O)N(CC5CCC5)C4)no2)CC3)c1 856538986 HYAJAHGXWXKECE-VQTJNVASSA-N 446.555 3.873 0 50 IHAA O=C(OCCCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cc(F)cc2nn[nH]c12 1875252169 FDQLWYVXMQFJIA-UHFFFAOYSA-N 435.337 3.955 0 50 IHAA O=C(Nc1cccc(-c2nc(O)n[nH]2)c1)c1ccc2ccc(Br)c(F)c2n1 1875336083 RMNZOTGGJKCONP-UHFFFAOYSA-N 428.221 3.879 0 50 IHAA COc1ccc(-c2noc(CN(C(=O)c3ccc(OC(C)=O)cc3)C(C)C)n2)cc1OC 1064493 FLDXMPBOQKSGES-UHFFFAOYSA-N 439.468 3.730 0 50 IHAA O=C(/C=C/c1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1139015 ZXOYRKNVQIFCCM-MDZDMXLPSA-N 432.864 3.722 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1174264 LPQUECGTAWIDKR-UHFFFAOYSA-N 436.839 3.772 0 50 IHAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 2624291 VUIOSEACIBBIFJ-SFHVURJKSA-N 437.521 3.509 0 50 IHAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCc1ccccc1 2958395 NIIAVBUKPKQYDB-UHFFFAOYSA-N 428.941 3.894 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H](NCCc1ccccn1)CC3 11913669 MVIFQGMHFOUKKW-SFHVURJKSA-N 434.540 3.730 0 50 IHAA Cc1ccn2cc(CN3C(=O)CC[C@@H]3CCNCc3cc4c(cc3Cl)OCO4)nc2c1 12151227 UCBSNDRCKQXINL-GOSISDBHSA-N 440.931 3.696 0 50 IHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 12380252 WPBFQGOPWXOOOV-UHFFFAOYSA-N 438.505 3.975 0 50 IHAA COc1cccc(C(=O)N2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1 12744934 POCNLDJHLSBTQV-HSZRJFAPSA-N 448.523 3.695 0 50 IHAA CC1=NN(C(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)[C@@](O)(C(F)(F)F)C1 13960040 BQRVWFQTSYBUHJ-HNNXBMFYSA-N 437.205 3.699 0 50 IHAA O=C(CSc1nnc(-c2ccco2)o1)Nc1ccccc1I 16425374 IVYAAGNKWRIQFK-UHFFFAOYSA-N 427.223 3.665 0 50 IHAA Cc1ccc(F)cc1CN[C@@H]1CCc2c(sc3ncn(Cc4ccccn4)c(=O)c23)C1 20234605 WFDDGUOALINMQE-GOSISDBHSA-N 434.540 3.996 0 50 IHAA Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1 64800434 XSOHLLSQEYPNAQ-UHFFFAOYSA-N 446.511 3.920 0 50 IHAA CO[C@H]1C[C@@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)CCCOc2ccc(F)cc2F)C1 170682983 UJWSFBBTPCUMGX-PXNSSMCTSA-N 442.466 3.898 0 50 IHAA COc1ccc([C@H]2CC(c3cc(OC)ccc3OC)=NN2C(=O)CCCC(=O)O)cc1 225849259 HHGJPNYGJXQAHA-HXUWFJFHSA-N 426.469 3.645 0 50 IHAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc6c(c5)OCO6)no4)cc3CO2)cc1 263619128 XBDABZIWPBWXRF-NRFANRHFSA-N 432.436 3.999 0 50 IHAA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(Cc1ccc3c(c1)OCO3)CCO2 299757603 KYRJRORHIHPHCM-UHFFFAOYSA-N 431.536 3.879 0 50 IHAA Cc1nc2ccccn2c1CN(C)C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 299771578 UHRBOCFTTLWXKH-DEOSSOPVSA-N 438.959 3.926 0 50 IHAA CCC[C@H](C(=O)N1CCC(F)(c2ccccn2)CC1)N1CCN(C(=O)OC(C)(C)C)CC1 328591652 GHSGPSSZMAERHY-LJQANCHMSA-N 448.583 3.590 0 50 IHAA Cc1cc([C@H](OC(=O)C[C@@H]2CCS(=O)(=O)C2)C(F)(F)F)ccc1Br 792139491 QANVFSOPXRMPFV-HZMBPMFUSA-N 429.254 3.729 0 50 IHAA COc1ccc2cc1OCCCCN(CCC(C)C)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704318001 MGOJTFVYRNJMFH-XPWALMASSA-N 443.632 3.858 0 50 IHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)C(C)(C)C)C[C@@H]21 1875240990 NENDNTALAZTRNL-ZWKOTPCHSA-N 438.524 3.596 0 50 IHAA O=C(NCCCCCNC(=O)c1cccc2ccc(O)nc12)c1cccc2ccc(O)nc12 2325734698 BNRAVHDPCZPPKQ-UHFFFAOYSA-N 444.491 3.524 0 50 IHAA COc1ccccc1OC(C)(C)C(=O)N1CCC2(CC1)OCCc1cccc(OC)c12 2356141975 YHPBRRVVRPBZQG-UHFFFAOYSA-N 425.525 3.952 0 50 IHAA COc1ccc(CCNC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)cc1 908887 QARGGQFJUHGBIU-UHFFFAOYSA-N 428.583 3.612 0 50 IHAA C[C@H](C(=O)Nc1ccccc1Br)N(c1ccc(Cl)cc1)S(C)(=O)=O 1111012 AVWREOAZDCHWLX-LLVKDONJSA-N 431.739 3.896 0 50 IHAA COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2 3799118 YEFOAORQXAOVJQ-RZFZLAGVSA-N 432.513 3.891 0 50 IHAA biogenic,in-vitro COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC(C)C)cc1 8681006 BNAKCOFGWNUYBR-OAQYLSRUSA-N 439.512 3.916 0 50 IHAA Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@@H]1CCCCCN1C 11995563 ZCPZDANLZJWIPS-QFIPXVFZSA-N 447.539 3.788 0 50 IHAA COc1ncccc1C(=O)NC[C@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1 11996324 GECKCHASEMIRBN-OAHLLOKOSA-N 426.469 3.894 0 50 IHAA CCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(c2ccccc2C)C1=O 12099764 OXLBUSSSXMBALD-AMGIVPHBSA-N 448.563 3.610 0 50 IHAA COc1ccc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)c(OC)c1 14884935 PPSBCLMFFYMSGS-UHFFFAOYSA-N 446.960 3.751 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCc2cn3ccccc3n2)C1 15078495 XLVITAXRTXXTFP-VWLOTQADSA-N 437.515 3.821 0 50 IHAA Cc1nc2c(cc1C(=O)Nc1cccc(Cl)c1)c(=O)[nH]c(=O)n2CCc1ccccc1 67630687 NRIHSGURTXMRGI-UHFFFAOYSA-N 434.883 3.542 0 50 IHAA O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101716370 SZQNGLVSIAVHAP-QHHCOUFXSA-N 440.499 3.783 0 50 IHAA Cc1cccc(C[C@H](CNC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)c1 237689378 AVAGJCIKIWNMIY-RPWUZVMVSA-N 444.531 3.916 0 50 IHAA CC[C@@H]1NC(=O)N(c2cccc(NC(=O)N3CCC(OCc4ccccc4)CC3)c2)C1=O 241470704 NXGILTZOHQNTHQ-NRFANRHFSA-N 436.512 3.735 0 50 IHAA COc1ccc(CCNC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2ccccc2OC)cc1 247905835 HSQWAVCKTRMKLK-PTUXOGIPSA-N 436.552 3.836 0 50 IHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H]1CCCc2c1[nH]c1ccc(F)cc21 253394482 ACYAPTBUROUIIL-WKRCXCSHSA-N 430.549 3.526 0 50 IHAA biogenic Cc1ccc(-c2cccc3c2O[C@H](CNC(=O)Cc2nnc(-c4ccccc4)[nH]2)C3)nc1 299765342 AGBVTJSRLXYIHQ-IBGZPJMESA-N 425.492 3.505 0 50 IHAA Cc1ccc(C(=O)N2CCC(C(=O)NCCN3CCC[C@H](c4ccccc4)C3)CC2)cc1 670474236 YKGQAWNPXFLOKM-VWLOTQADSA-N 433.596 3.843 0 50 IHAA Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)CN1CCSC2(CCOCC2)C1 1875261715 YRICXJWVRCCYKH-UHFFFAOYSA-N 439.581 3.784 0 50 IHAA CCOc1ccc(-n2c(SC[C@@](C)(O)COC)nc3sc4c(c3c2=O)CCC4)cc1 1875315272 NIOAXYJEIYZSQC-QFIPXVFZSA-N 446.594 3.824 0 50 IHAA CNC(=O)c1cc(NC(=O)c2ccccc2OCc2ccccc2C)cc(C(=O)NC)c1 1875343900 XWOXIMDGJLBBEK-UHFFFAOYSA-N 431.492 3.546 0 50 IHAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 971918 DOFFCYHEAFVVJQ-OAHLLOKOSA-N 429.428 3.924 0 50 IHAA Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)c(C)c1 1128678 CMCMVIIDIIBJHY-KRWDZBQOSA-N 437.569 3.962 0 50 IHAA Cc1ccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)[C@H]2C=CS(=O)(=O)C2)cc1 1165663 KOXNMLTTYCQMNN-INIZCTEOSA-N 431.457 3.520 0 50 IHAA COc1ccc(N(C[C@@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)cc1 1834071 AJLVQLUPJMYMMW-QFIPXVFZSA-N 448.629 3.865 0 50 IHAA O=C(NC(=S)Nc1ccccc1O)c1ccc(Cn2cc(Br)cn2)cc1 2775947 UJGQNWJEQJWHNZ-UHFFFAOYSA-N 431.315 3.526 0 50 IHAA CC(C)[C@@H](NC(=O)c1ccccc1NC(=O)C(Cl)(Cl)Cl)C(=O)NC(C)(C)C 2812917 OQANTGFENHBJFP-CYBMUJFWSA-N 436.767 3.664 0 50 IHAA COc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCC(=O)Nc1ccccc1F 2858266 ZBBGPNRDMFAUSK-UHFFFAOYSA-N 438.908 3.513 0 50 IHAA Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 2884784 PQGORPWKEAKCGT-LJQANCHMSA-N 438.549 3.922 0 50 IHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc(C)[nH]n2)O3)c1 11910123 VBOAJUUDILJVPG-KRWDZBQOSA-N 425.872 3.559 0 50 IHAA Cc1ccc2c(C)nc(N3CCC(C(=O)NCC[C@H]4COc5ccccc5O4)CC3)nc2c1 12281185 DSWZTPWQYMYCEN-FQEVSTJZSA-N 446.551 3.809 0 50 IHAA O=S(=O)(CC1CC1)c1ncc(CN(Cc2ccccc2)CC2CC2)n1C[C@H]1CCCO1 12433724 LVYWZTXIFCZRJT-HSZRJFAPSA-N 443.613 3.658 0 50 IHAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)cc1 14539101 OWLQGWLWPBJBIB-UHFFFAOYSA-N 436.556 3.545 0 50 IHAA CN1CCC(NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)CC1 14879768 ROUIYOZGDDGQAI-UHFFFAOYSA-N 442.567 3.519 0 50 IHAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)ccc1OCc1ccccc1 15015794 AJJMFTLTBNQRAY-SFHVURJKSA-N 447.354 3.994 0 50 IHAA CCc1ccccc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1C 19636439 IFBSSBADDKPCFT-UHFFFAOYSA-N 442.541 3.801 0 50 IHAA C/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O 137180354 PQNNIEWMPIULRS-PZIWEVEYSA-N 428.462 3.684 0 50 IHAA biogenic,in-vitro COc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)ccc1Br 231428745 ZVVPHOVOBKDYIA-UHFFFAOYSA-N 439.375 3.585 0 50 IHAA CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239164821 MZFGGOPQZTWAAX-BECHRVIWSA-N 426.472 3.699 0 50 IHAA CC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239212568 SYHZFNWVMRIJCN-RCTKEMKKSA-N 427.456 3.666 0 50 IHAA Cc1cc(O[C@@H]2CCN(C)C2=O)ccc1NC(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O 410128355 ALOSYUUYUQCUBG-JOCHJYFZSA-N 448.523 3.872 0 50 IHAA O=C(CCSc1ccc2c(c1)OCCO2)N1CCC[C@H]1c1nc(-c2ccccn2)no1 1506399255 LJMOYQABIFSKLE-KRWDZBQOSA-N 438.509 3.749 0 50 IHAA COc1ccc2nc(C(F)(F)F)[nH]c(=N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)c2c1 1875258803 FBQYRZLXWGAJMY-NSHDSACASA-N 425.432 3.656 0 50 IHAA O=C(N[C@@H]1CCCC[C@]12CCCN(C(=O)c1ccnc(O)c1)C2)c1cncc2ccccc12 1875358724 HNACZHJFWSJRMP-ATIYNZHBSA-N 444.535 3.930 0 50 IHAA CCOc1ccccc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)cc1 888989 ICVQJRXQVLLDHG-UHFFFAOYSA-N 425.510 3.623 0 50 IHAA Cc1cc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Br 1174070 PGXKGPYENBCALY-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA Cc1ccc(Cl)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1 2851158 ZBBNRZFJIUBPDI-LLVKDONJSA-N 431.739 3.716 0 50 IHAA Cc1c(C(=O)N(C)Cc2nccs2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12037650 QXVWFYAHWUMJGA-UHFFFAOYSA-N 430.537 3.855 0 50 IHAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)Cc1ccc3ccccc3c1)CC2 12149369 CGPFWTKZZOPAHQ-XMMPIXPASA-N 427.548 3.765 0 50 IHAA COCC[C@H]1CCCCN1Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1 12447573 CXSLHXCHSLKWLQ-OAQYLSRUSA-N 433.618 3.699 0 50 IHAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239121187 JMKRAVKMURHGES-OUTQORHZSA-N 426.516 3.598 0 50 IHAA C[C@H]1CCC[C@@H](C)N1C[C@H](O)COc1ccc(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)cc1 239377903 ODYINPFMZIJYIN-DSWIYJMJSA-N 448.648 3.692 0 50 IHAA Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)C[C@H]2C)c1 252695300 XZCQJZYHYNIVDU-VHHNWKQMSA-N 438.612 3.791 0 50 IHAA biogenic O=c1cccc2n1[C@@H](Cc1ccccc1)[C@H]1C[C@@H]2CN(S(=O)(=O)Cc2ccccc2)C1 2356145981 ZNLMIRLXTANZDJ-GPXNEJASSA-N 434.561 3.581 0 50 IHAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2)cc1 890126 LNPQEXICHARHNP-HSZRJFAPSA-N 436.533 3.758 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1ccccc1 1079629 LKJOXYDRYGLTGX-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(Br)cc2F)cc1 2866808 KRBMLZYXWIUBNA-UHFFFAOYSA-N 443.338 3.936 0 50 IHAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCN2CCC[C@H]2C1 4199812 PKWHNERZGTZPHN-AWEZNQCLSA-N 449.864 3.989 0 50 IHAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 4542489 IVIZFPPZXFBPMZ-BJESRGMDSA-N 439.446 3.587 0 50 IHAA O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@H](C(F)(F)F)C1 8432966 RYUCKNKFMZQXEV-KGLIPLIRSA-N 438.899 3.542 0 50 IHAA C[C@H]1CN(C(=O)[C@H]2CC23CCN(Cc2c[nH]nc2-c2ccc(Cl)cc2)CC3)C[C@@H](C)O1 11789406 WVFXLMZZXXIWBQ-LLGFUMIMSA-N 442.991 3.968 0 50 IHAA O=C1CC[C@@H](N2CCC(c3ccccc3)CC2)CCN1CCS(=O)(=O)c1ccccc1 12331870 NWOKKRMTYNOSDW-HSZRJFAPSA-N 440.609 3.721 0 50 IHAA COc1ccc(-n2ccnc2CN2CCc3ccc(NC(=O)[C@@H]4CCCO4)cc3C2)cc1 12433647 KXTGZFMXCXPRCH-QHCPKHFHSA-N 432.524 3.557 0 50 IHAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1 13400805 GXJAYURGBVBEPA-GXDHUFHOSA-N 445.225 3.743 0 50 IHAA COc1ccc(C(=O)NCc2csc(C(C)C)n2)cc1OC1CCN(C(C)=O)CC1 14965466 YWFANAAHAUMLDF-UHFFFAOYSA-N 431.558 3.595 0 50 IHAA CCN(CCCNC(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O)c1cccc(C)c1 15962607 NHHROTYKOFMUKG-UHFFFAOYSA-N 431.540 3.527 0 50 IHAA Cc1csc(SCC(=O)N2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)n1 55414902 LAGOIVAGMBPZFW-LJQANCHMSA-N 430.643 3.665 0 50 IHAA COC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 97756798 BLPQLKOUQCRNET-FQEVSTJZSA-N 425.481 3.799 0 50 IHAA CCc1nc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)sc1C 169772825 SUVZDIVGOZLVQX-JTQLQIEISA-N 448.346 3.644 0 50 IHAA NS(=O)(=O)c1ccccc1CSc1nnc(Cc2cccs2)n1-c1ccccc1 239636933 BHOWQVLALCMZIN-UHFFFAOYSA-N 442.591 3.859 0 50 IHAA COc1ccc(-c2csc(NC(=O)[C@H](Sc3nnnn3C)c3ccccc3)n2)cc1 252489119 JFYKEVQZOUBADK-QGZVFWFLSA-N 438.538 3.814 0 50 IHAA O=S(=O)(c1cnn2ncccc12)N1CC2(CCCC2)c2cc(Br)ccc21 1875336373 YIRRXQONCKSTCN-UHFFFAOYSA-N 433.331 3.513 0 50 IHAA CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccn2c(CC(C)C)nnc12 2325861883 BIKYVOSETRIOCU-UHFFFAOYSA-N 446.511 3.650 0 50 IHAA CC(=O)Nc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1 731886 FTRCXVSGLDFSQP-UHFFFAOYSA-N 442.566 3.563 0 50 IHAA CC[C@@H](C(=O)OC(C)C)n1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O 791252 RPSNHLNSNCIJCG-HNNXBMFYSA-N 443.525 3.930 0 50 IHAA CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(F)c2)n1C 1074882 YHOJLUSZGPEAAF-LJQANCHMSA-N 441.532 3.812 0 50 IHAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H](C)CC)cc(Br)c1O 1170940 ONBLJPMYJKPZAU-BJOHPYRUSA-N 427.295 3.523 0 50 IHAA CCc1cc(Br)cc(Br)c1-n1cc(C(=O)OC)c(C(=O)OC)n1 4542370 OYCGONNZIRSDAA-UHFFFAOYSA-N 446.095 3.533 0 50 IHAA COc1ccccc1N1CCN(C(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)CC1 8617195 CADAGQIVDPUEEB-UHFFFAOYSA-N 443.960 3.575 0 50 IHAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)c(C)o1 11790077 GSOFVNUIQDZJLP-RBUKOAKNSA-N 439.537 3.832 0 50 IHAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1 12052176 PNHWAENXUNNNLE-NRFANRHFSA-N 444.583 3.683 0 50 IHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cccs1)CC2 14533818 UGXZLMXBGRVXIW-UHFFFAOYSA-N 427.570 3.584 0 50 IHAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(Cc2cccnc2)C3)cc1 14536032 YPFCJYMWMAUIJA-UHFFFAOYSA-N 445.567 3.566 0 50 IHAA CCN(CC)C(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br 15746715 ZAUHNKQCCIQWIB-GZTJUZNOSA-N 445.313 3.817 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(F)cc2)cc1 16217258 RITNJEWZKHGXHL-UHFFFAOYSA-N 434.533 3.869 0 50 IHAA CCCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19706897 ODHKSBNNBIEQFB-UHFFFAOYSA-N 428.562 3.534 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nc(C)n2)n1 65365311 ZXBGVQWEVMBCMP-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA COc1ccc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)n2)c(OC)c1 169758232 JVXNBDOSHPKUQS-SFHVURJKSA-N 439.859 3.937 0 50 IHAA C[C@H](NC(=O)[C@H](C)N1CCN(CCOc2ccc(Cl)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 252452911 NHWHUQHXHRGCKV-GZMKSWLHSA-N 434.024 3.666 0 50 IHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1 253411707 OZIDPFBAAWKVES-GBXCKJPGSA-N 430.552 3.722 0 50 IHAA biogenic CCOC(=O)[C@H](CNC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C1C2CC3CC(C2)CC1C3 253429211 QUSQJAIHCDJUOM-SSVBFXJFSA-N 446.632 3.639 0 50 IHAA COc1c(F)c(F)cc2c(=O)c(C(=O)Nc3nnc([C@@H]4CCCO4)s3)cn(C3CC3)c12 888104624 HWBJBEXBPCLNJG-ZDUSSCGKSA-N 448.451 3.579 0 50 IHAA CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 630319 GXXSPZSFDVGBSE-KRWDZBQOSA-N 449.912 3.726 0 50 IHAA Cn1c(=O)c2c(nc(SCc3cccc4ccccc34)n2Cc2ccccc2)n(C)c1=O 631558 KLVRICFJWOFSLR-UHFFFAOYSA-N 442.544 3.928 0 50 IHAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 1050882 ACXGRPDPPBISMD-UHFFFAOYSA-N 426.494 3.822 0 50 IHAA CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@H](C)C2 2768550 GUYPNNVWEYSWNS-VIFPVBQESA-N 449.483 3.986 0 50 IHAA Cc1cccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 8904457 HBQSXUIHRSSBDJ-UHFFFAOYSA-N 429.948 3.971 0 50 IHAA COc1ccc(-c2cc(C)cc3c2O[C@H](CNC(=O)c2ccc(F)cc2Cl)C3)nn1 12053188 ZHEXEKDDWGZRNT-HNNXBMFYSA-N 427.863 3.987 0 50 IHAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)n1 12163083 KKNGPXVODQZKTP-IBGZPJMESA-N 431.458 3.968 0 50 IHAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cc(COc3ccc(F)cc3Cl)on2)C1 12372748 UDQVJKNNTCYMHD-AWEZNQCLSA-N 437.899 3.767 0 50 IHAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(Cc2cccs2)N1 14977959 XLDIOEMRXLGTBV-HYBUGGRVSA-N 426.582 3.927 0 50 IHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccccc1 253412490 RDWFCTPDCNFCGV-NZJKTDFXSA-N 446.595 3.976 0 50 IHAA biogenic CCOC(=O)[C@@H](CNC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C1C2CC3CC(C2)CC1C3 253429201 QUSQJAIHCDJUOM-OBOATNSCSA-N 446.632 3.639 0 50 IHAA C[C@@H]1Oc2ccc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)cc2NC1=O 410205344 QYULJBQHELHINY-FPTDNZKUSA-N 443.459 3.601 0 50 IHAA Cc1ccc(CNC(=O)c2cccc(CNC(=O)C(=O)Nc3ccc4[nH]ccc4c3)c2)cc1 441738120 GNOKMEULIVIXPC-UHFFFAOYSA-N 440.503 3.661 0 50 IHAA CC(C)(C)OC(=O)N1CCc2ncc(NC(=O)NC[C@@H]3COc4ccccc4C3)cc2C1 774121804 KXYPJZMYUXUWTJ-MRXNPFEDSA-N 438.528 3.748 0 50 IHAA c1ccc(-c2nc(N3CCN(Cc4cccc(-c5nn[nH]n5)c4)CC3)nc3ccccc23)cc1 2325853550 UMDAVZNYASGCBC-UHFFFAOYSA-N 448.534 3.799 0 50 IHAA CC[C@@](CNC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)(C(=O)O)c1ccccc1 2325876753 AGZITIIFATWATF-GJZUVCINSA-N 430.504 3.707 0 50 IHAA Cc1c(N[C@H](NC(=O)c2ccccc2)C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 913194 ZFXDFPJHKKZHFY-JOCHJYFZSA-N 446.532 3.597 0 50 IHAA C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 2105774 NESXMZAOHRXWFC-ZDUSSCGKSA-N 425.437 3.984 0 50 IHAA biogenic Cc1ccc(C(=O)N2CCC[C@@H]3CN(Cc4ccsc4)CC[C@H]32)cc1N1CCNC1=O 11911383 RHJJVBZMWGXFIE-NHCUHLMSSA-N 438.597 3.713 0 50 IHAA COC(=O)c1cc(CNC(=O)Cc2c(F)cccc2Cl)cc(NC(=O)c2ccco2)c1 12039369 ODHNACRYFBRBMM-UHFFFAOYSA-N 444.846 3.970 0 50 IHAA CC[C@H](C)C(=O)C(=O)N1CCC([C@H](Cc2cccc(OC)c2)N(C)C(=O)CC(C)C)CC1 12167501 KALJWKGLFLLJNZ-CVDCTZTESA-N 444.616 3.965 0 50 IHAA O=C1C[C@H](C(=O)N2CCC3(CC[C@H](CNC(=O)C4CCCCC4)O3)CC2)c2ccccc21 12184640 NQRQALAYCFQWSX-KNQAVFIVSA-N 438.568 3.593 0 50 IHAA C[C@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CNCC[C@@H]2C[C@@H]3C=C[C@H]2C3)C[C@@H](C)O1 12305869 JBUNRZLMPXYWAU-MTHXSQLBSA-N 442.991 3.929 0 50 IHAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](NCc1nc3ccccc3s1)CC2 14542029 YNIIXSWMDOQPCW-SFHVURJKSA-N 445.592 3.890 0 50 IHAA CN(C)S(=O)(=O)Nc1ccc(N2CCC(NCc3cc4ccccc4s3)CC2)cc1 14975494 DWGQRCOLDLBBPZ-UHFFFAOYSA-N 444.626 3.878 0 50 IHAA COc1ccc(CN2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)cc1Cn1cccn1 23505419 YKFVWGNGIQJPDH-SANMLTNESA-N 445.611 3.727 0 50 IHAA Cc1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C 239274789 ARPHJUDYPUBJMP-LTZOZSNBSA-N 441.527 3.873 0 50 IHAA O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCC[C@H](c2nc3c(s2)CCCC3)C1 428395812 FOHYIAYPXSXVKE-HNNXBMFYSA-N 442.976 3.735 0 50 IHAA COCC[C@]1(NC(=O)N[C@@H](C)c2cccc(NC(=O)Cc3ccccc3F)c2)CCOC1 444845127 DWWRYMRBWNNXIY-XDHUDOTRSA-N 443.519 3.563 0 50 IHAA COC(=O)N1CCC[C@H]([C@@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)C1 787316793 DMODYFPPCPJZTF-WBVHZDCISA-N 430.480 3.679 0 50 IHAA Cc1cc([C@@H](OC(=O)C[C@@H]2CCS(=O)(=O)C2)C(F)(F)F)ccc1Br 792139495 QANVFSOPXRMPFV-IINYFYTJSA-N 429.254 3.729 0 50 IHAA Cc1ccccc1-c1ncc(CN2C[C@@H]3CN(Cc4ccns4)C[C@@]3(CO)C2)s1 1772817177 LHFVQCBADFAJQD-JTSKRJEESA-N 426.611 3.501 0 50 IHAA CCN1CCN(C(=S)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)CC1 9329188 VAZZJRYGANPVCX-UHFFFAOYSA-N 431.989 3.979 0 50 IHAA CCOC(=O)Cc1csc(NC(=O)COc2ccc(Br)cc2Cl)n1 10060471 YVVJPGPPKOGPMQ-UHFFFAOYSA-N 433.711 3.682 0 50 IHAA CCCC[C@H](CC(=O)OCC)NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 11760350 HZDLYRJDXRNXET-HXUWFJFHSA-N 444.572 3.708 0 50 IHAA COCC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)cc2ncn(CCc3ccccc3)c12 12160484 FAUFXWAEVBIIEJ-UHFFFAOYSA-N 446.507 3.729 0 50 IHAA C[C@]1(C2CCN(C(=O)/C=C/c3cccs3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 14883594 RKRAWNWFDQVNTD-UPWIVDSGSA-N 441.528 3.650 0 50 IHAA COc1ccccc1N1CCN(C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1 19731849 JCRGONLOGVHSQU-JHLQHZFVSA-N 428.617 3.801 0 50 IHAA O=C(Nc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758947 AGCVETOJFAJMED-JOCHJYFZSA-N 430.508 3.646 0 50 IHAA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](C1=Cc3ccccc3OC1)CC(=O)O2 253410717 NQGMVSODIZJIBH-NRFANRHFSA-N 429.472 3.974 0 50 IHAA biogenic O=c1c2cc(-c3cccc(Br)c3)nn2ccn1C[C@@H](O)c1ccc(F)cc1 263616424 IOVHWRGPYBFCPI-LJQANCHMSA-N 428.261 3.798 0 50 IHAA CC(C)Cn1cc(NC(=O)N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)cn1 788006666 KFFJLSDJQXYMJH-UHFFFAOYSA-N 426.439 3.953 0 50 IHAA COc1c2occc2c(OC)c2c(=O)cc(C(=O)N(C)CCc3scnc3C)oc12 1506407052 IEUQANYUUOAZBM-UHFFFAOYSA-N 428.466 3.636 0 50 IHAA COC(=O)c1ccc(-c2cn(Cc3nc4ccccc4n3-c3ccc(OC)cc3)nn2)nc1 1875342576 YHJBBGQDQCTMEW-UHFFFAOYSA-N 440.463 3.523 0 50 IHAA O=C([C@H]1CCC[C@H](C(=O)N2CCOC3(CCCCC3)C2)C1)N1CCOC2(CCCCC2)C1 2325736979 RGAHAWBBKMLPOP-VXKWHMMOSA-N 446.632 3.916 0 50 IHAA c1ccc(-c2ncc3c(n2)[C@]2(CCCN(Cc4cnc(N5CCOCC5)s4)C2)CC3)cc1 2356135826 VBQADJSGRYFVQT-RUZDIDTESA-N 447.608 3.917 0 50 IHAA O=C(N[C@H](C(=O)NC1=NCCS1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 9909550 ROKYQAIEUGWJDW-IYZRDUGGSA-N 431.989 3.874 0 50 IHAA CN(Cc1nccn1C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 11817322 UIKNSBMLHZQKIO-UHFFFAOYSA-N 432.568 3.778 0 50 IHAA COc1ccc(CN2CCC[C@@H](C(=O)c3cc(F)ccc3OC)C2)cc1Cn1cncn1 12054498 LQPFJORTLUIOAK-GOSISDBHSA-N 438.503 3.578 0 50 IHAA CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCC[C@H](OCc2ccccc2)C1 13596471 WZKOMTCMYXKINS-IBGZPJMESA-N 426.948 3.871 0 50 IHAA COc1ccccc1C(=O)NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1 14956164 BKRQXELVSRPDKA-SFHVURJKSA-N 438.553 3.536 0 50 IHAA COc1ccccc1Cc1cc2c(n(C)c1=O)CCN(Cc1ccc3nsnc3c1)C2 20778158 UAZMNALWXGBTPF-UHFFFAOYSA-N 432.549 3.548 0 50 IHAA O=C(CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)Nc1ccc2nsnc2c1 22752059 XGIASFSRKCKGAL-UHFFFAOYSA-N 436.368 3.754 0 50 IHAA CC(C)c1noc(-c2cn(C3CCN(C(=O)c4cccc(Br)c4)CC3)nn2)n1 169777510 UCUKQCCHLOWJIH-UHFFFAOYSA-N 445.321 3.691 0 50 IHAA CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNS(=O)(=O)Cc1ccccc1Cl 225546264 DCMNEKBSMSROJL-IBGZPJMESA-N 447.988 3.883 0 50 IHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)Cc2ccn(C)c2)cc1OCc1ccco1 299760799 PAXSBTUNRLSEEC-OAQYLSRUSA-N 438.524 3.956 0 50 IHAA Cc1ccc(C)c(-n2cnc3cc(C(=O)N[C@H](CO)C[C@H](O)c4ccccc4)ccc32)c1 788522043 VDQAEZGTLPXDGL-OFVILXPXSA-N 429.520 3.857 0 50 IHAA O=c1c2ccc(-c3nnc(-c4nnc(-c5ccccc5)o4)o3)cc2nc2n1CCCCC2 1323119351 PZAPXQPKCPQCIU-UHFFFAOYSA-N 426.436 3.890 0 50 IHAA CCc1oc(C(=O)N2C[C@@H](O)[C@H](Cc3ccc4ccccc4n3)C2)cc1CN1CCCC1 1529144108 LBRITYXGKARLQD-AUSIDOKSSA-N 433.552 3.662 0 50 IHAA O=C(c1ccc2cccnc2c1)N1CC[C@@H]([C@H]2CCCN2C(=O)CCc2cncc(F)c2)C1 1875361433 RZRIASQTCVICOT-ZJSXRUAMSA-N 446.526 3.855 0 50 IHAA COc1nc(N2CCN(C)CC2)ccc1NC(=O)N1[C@H]2CC[C@@H]1C[C@H](c1ccccc1)C2 2325703418 CEJXPWXQSSGYPM-WKCHPHFGSA-N 435.572 3.785 0 50 IHAA Cc1nc(C(=O)N[C@@H](C)c2ccccc2NS(=O)(=O)c2cccs2)c2n1CCCC2 2325704379 KETPTSZCRHRXPL-AWEZNQCLSA-N 444.582 3.881 0 50 IHAA CCn1cccc1CN(C)C(=O)Cc1ccc(CC(=O)N(C)Cc2cccn2CC)cc1 2325736894 SQULMTDAWWEJAX-UHFFFAOYSA-N 434.584 3.732 0 50 IHAA CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3cccc(I)c3)cc2C1=O 708260 CJZBXLLRAYUCGG-UHFFFAOYSA-N 448.260 3.938 0 50 IHAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1ccc(N(C)C)cc1)C2 11973589 GHKUNALWBNDNAI-UHFFFAOYSA-N 434.565 3.646 0 50 IHAA C[C@H]1CN(Cc2ccc3c(c2)CN(Cc2cccn2-c2cccnc2)CCO3)C[C@@H](C)O1 12023098 ULXQCCGSAAXUEV-OYRHEFFESA-N 432.568 3.876 0 50 IHAA Cn1c(SCCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1-c1ccncc1 12080491 BWQAENFJEUVHFY-UHFFFAOYSA-N 429.505 3.809 0 50 IHAA CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12 12411534 YLVXSIGALZJXNI-UHFFFAOYSA-N 429.879 3.915 0 50 IHAA biogenic,in-vitro CC(C)Cn1cc(C(=O)N[C@@H](C)Cc2ccsc2)c(=O)c(C(=O)N2CCCCCC2)c1 15066950 BAEVEHFDJMNBGO-SFHVURJKSA-N 443.613 3.943 0 50 IHAA O=C(NCC1CCN(CCc2ccccc2)CC1)c1cn(Cc2ccc(Cl)cc2)nn1 15073698 SXBIOMIFUWOHJL-UHFFFAOYSA-N 437.975 3.664 0 50 IHAA CN1CCC(N2CCC(CN(Cc3ccncc3)C(=O)c3ccc(N(C)C)cc3)CC2)CC1 20598678 RMXLYKICNSQOQM-UHFFFAOYSA-N 449.643 3.596 0 50 IHAA COCc1ccccc1C(=O)NCCc1csc(NC(=O)c2ccccc2COC)n1 170615892 FSPVUTPHGMUUCG-UHFFFAOYSA-N 439.537 3.661 0 50 IHAA CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Cn1c(=O)[nH]c2ccccc21 195607653 ORZBDYKTGOAPNT-UHFFFAOYSA-N 437.503 3.841 0 50 IHAA Cc1ccc(S(=O)(=O)NCC(=O)Nc2cc(Cl)ccc2C(=O)c2ccccc2)cc1 225506753 COZFRPDXLXVTCC-UHFFFAOYSA-N 442.924 3.796 0 50 IHAA Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C)C(=O)N3C[C@H](C)O[C@@H](C)C3)cc12 229629298 VYJIQIVRAICGTH-OFQRWUPVSA-N 427.526 3.577 0 50 IHAA CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3c(C)nn(C)c3C)cc2c1C 473492119 RVDWKFCYSYNOLQ-SFHVURJKSA-N 445.541 3.794 0 50 IHAA O=C(O)[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)C2(c3cccc(Cl)c3)CCCC2)C1=O 473706931 RXZHZPKJRWZWAH-WOJBJXKFSA-N 440.927 3.695 0 50 IHAA CCN(C(C)=O)c1nc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cs1 731426946 FFYZFTMZXYCWPZ-INIZCTEOSA-N 449.989 3.601 0 50 IHAA CC1(C)C[C@@H](CO)N(S(=O)(=O)c2cc(C(F)(F)F)cnc2NCC2=CCCCC2)C1 2325823416 RNTCHSOZMKUJMX-INIZCTEOSA-N 447.523 3.794 0 50 IHAA CC(C)(C)n1cc(CNCc2c(-c3ccc(F)cc3)nc3ccc(F)cn23)c(O)nc1=O 2325841307 NTBMIRKESWPBRW-UHFFFAOYSA-N 439.466 3.587 0 50 IHAA O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1 983526 DTUKCOIIXJJDMD-UHFFFAOYSA-N 442.459 3.944 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1C 1145685 DCNGTOIWDUHKLK-UHFFFAOYSA-N 446.550 3.914 0 50 IHAA CCOC(=O)c1sc(NC(=O)c2nc(SC)ncc2Cl)c(C(=O)OCC)c1C 2890571 MFUFWDNRWZRKHW-UHFFFAOYSA-N 443.934 3.828 0 50 IHAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(I)c2)NC(=O)N1 4064594 IIHWHXKZEASIPH-KRWDZBQOSA-N 448.260 3.663 0 50 IHAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 9304453 MWVOQGIRHFEOJQ-UHFFFAOYSA-N 425.514 3.514 0 50 IHAA O=C(c1nc2sccn2c1CN1CCC([C@H](O)c2cccs2)CC1)N1CCCC1 11820097 YIYOEGDHTJADSB-IBGZPJMESA-N 430.599 3.639 0 50 IHAA COc1ccccc1CCNC(=O)c1sc2ncnc(NCc3ccccn3)c2c1C 12152719 DLBLLNZJGMSSGA-UHFFFAOYSA-N 433.537 3.988 0 50 IHAA COc1ccc(CNC(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cc1OC 12183046 OHXNOLIVQRBCOB-QHCPKHFHSA-N 430.932 3.645 0 50 IHAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)/C=C/c1ccccn1 12304630 MJMPOKBBYWPDLC-VAWYXSNFSA-N 446.639 3.755 0 50 IHAA COc1ccc(C(=O)N2CCC[C@@H]2c2nccs2)cc1OC1CCN(C(C)=O)CC1 12458223 MZHPZIRILINXCO-GOSISDBHSA-N 429.542 3.519 0 50 IHAA Cc1ccccc1CN1CCC(N2CCC(C(=O)NCCc3scnc3C)CC2)CC1 14961413 GCEYQELTIJVLMH-UHFFFAOYSA-N 440.657 3.795 0 50 IHAA O=C(C(=O)N(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1)c1ccccc1 14976061 KJSBGRQXDGFUGD-JOCHJYFZSA-N 425.617 3.838 0 50 IHAA CCc1cc(CNC(=O)c2cc(C)ccc2OC2CCN(Cc3ccncc3)CC2)on1 14980730 VSLSTMZKUTUGGO-UHFFFAOYSA-N 434.540 3.914 0 50 IHAA COC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(C(C)C)C3 19789554 KPENHIYAZYPOQP-UHFFFAOYSA-N 443.594 3.538 0 50 IHAA CCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl 19912939 MPMCJLYKGXKRJH-CQSZACIVSA-N 440.780 3.762 0 50 IHAA COc1cc(CCNCc2ccccc2OC)c(OC)cc1I 38428237 ZFUOLNAKPBFDIJ-UHFFFAOYSA-N 427.282 3.649 0 50 IHAA in-vitro CCOc1ccccc1CN1CCN(Cc2cc(OC)c(O)cc2Cl)C[C@H]1CCO 104353066 JMOJRQNNAJHJGC-LJQANCHMSA-N 434.964 3.522 0 50 IHAA Cc1cn2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2c(N2CCSCC2)n1 169768833 NCUOPLPHHAXBLU-UHFFFAOYSA-N 435.475 3.540 0 50 IHAA Cc1ccc(C(=O)N2CCC3(CC2)NC(c2cccc(Br)c2)=NO3)cc1F 169773166 QABHAOQKBAXZRX-UHFFFAOYSA-N 432.293 3.811 0 50 IHAA COc1cccc2sc(NC(=O)c3cccc(NN4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)nc12 225579862 ISYXAVFHASVPEE-HZPDHXFCSA-N 448.504 3.835 0 50 IHAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1sccc1C(=O)NCc1ccco1 230050657 IEZTXZCSFNOOQM-KJWYOANISA-N 428.510 3.903 0 50 IHAA C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238924029 QKRZEZBFCPKTNX-MGPQQGTHSA-N 447.915 3.710 0 50 IHAA Cc1cn(C[C@@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)nc1=O 253496494 HASJNHZUZNABTN-XMMPIXPASA-N 442.515 3.627 0 50 IHAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccnn2-c2ccc(F)cc2)NC(=O)N1 794782511 UNXYGBFRBUDHAG-IBGZPJMESA-N 425.851 3.931 0 50 IHAA CC1CCC(CC(=O)N=[S@](C)(=O)C2CCN(C(=O)[C@@H](C)Oc3cccnc3)CC2)CC1 2332239135 XZCDVAUZQVTREU-GHPNZQPXSA-N 449.617 3.681 0 50 IHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc(Br)c1O 1189369 QHVLGRGQRDCCRF-QGZVFWFLSA-N 447.285 3.535 0 50 IHAA Cn1nccc1CNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2793272 BGPHPTPJDMYUHE-UHFFFAOYSA-N 440.838 3.794 0 50 IHAA CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 4608551 OMJRROWKULEPNZ-UHFFFAOYSA-N 425.548 3.785 0 50 IHAA Cc1ccc(OCC(=O)Nc2cccc(OCc3cc(=O)n4ccccc4n3)c2)cc1C 8619693 ONMAFLDULWWRNY-UHFFFAOYSA-N 429.476 3.908 0 50 IHAA CCOC(=O)C1=NN[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 9272188 MJFSNBVEFYRPBX-HOTGVXAUSA-N 435.705 3.960 0 50 IHAA Cc1nonc1CN(C)C1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1 11882448 GQSLADLXRMLTEV-UHFFFAOYSA-N 445.567 3.677 0 50 IHAA Cc1cccc(-c2cccc(C(=O)N3CCc4c(cnc(C)c4CNS(C)(=O)=O)C3)c2)c1 11973442 HYYJKBHDYHKRBT-UHFFFAOYSA-N 449.576 3.613 0 50 IHAA CN1CCC(N2CCC[C@H](NC(=O)c3cccc4c3C(=O)c3cc(Cl)ccc3-4)C2)CC1 12594846 MVVUBVPCFJMPAZ-KRWDZBQOSA-N 437.971 3.840 0 50 IHAA COc1ccc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)cc1 13483444 TWMKBPCWRPEYQJ-GOSISDBHSA-N 427.522 3.888 0 50 IHAA COCCN(CC1CCN(Cc2ccccc2OC)CC1)C(=O)c1ccc(C(C)=O)cc1 14967074 GPEWTSGTIRFJQU-UHFFFAOYSA-N 438.568 3.899 0 50 IHAA O=C(COc1ccccc1)Nc1cnn(CC(=O)N2CCC[C@H](c3ccccc3)CC2)c1 14990383 KUCRKNSKHCCBIW-NRFANRHFSA-N 432.524 3.697 0 50 IHAA O=C(Cn1cccn1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 15006725 SFBSUTIJLYXAOQ-UHFFFAOYSA-N 447.470 3.631 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccccc3SC)C2)CC1 15064889 RBTJDKFDMKMRGQ-IBGZPJMESA-N 425.598 3.844 0 50 IHAA O=C(CC[C@@H]1CCCN(C(=O)Cc2cccs2)C1)N1CCN(Cc2ccccc2)CC1 20910876 KYUIHXWMYIGIGQ-QFIPXVFZSA-N 439.625 3.654 0 50 IHAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 96562022 OUQYUAHKJVNISO-DEOSSOPVSA-N 443.522 3.865 0 50 IHAA COc1cnc(N2CCO[C@@H](c3ccccc3)C2)nc1N1CCO[C@@H](c2ccccc2)C1 221927214 JUIAFSQAENKTHE-DHIUTWEWSA-N 432.524 3.641 0 50 IHAA CCN(CC)C(=O)Cn1ccc2cc(NC(=O)c3cc(=O)n(-c4ccc(C)cc4)[nH]3)ccc21 468882311 HQGSQDWJEBGMTE-UHFFFAOYSA-N 445.523 3.549 0 50 IHAA CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3c(C)nn(C)c3C)cc2c1C 473492108 RVDWKFCYSYNOLQ-GOSISDBHSA-N 445.541 3.794 0 50 IHAA O=C(NCc1cccc(NC(=O)c2ccco2)c1)NCc1ccccc1Cn1ccnc1 1311446928 ZIPXJHPDYFOUDW-UHFFFAOYSA-N 429.480 3.776 0 50 IHAA Cc1nccc(CN2C[C@H]3CN(Cc4sc5ccccc5c4Cl)C[C@]3(CO)C2)n1 1772812118 AXOWTBNAMGDGKQ-AOMKIAJQSA-N 428.989 3.579 0 50 IHAA O=C(Cc1cc(F)ccc1F)N=[S@]1(=O)CCCN(C(=O)CCCc2ccccc2)CC1 2332238171 CSVAFVZUUVJRSX-HKBQPEDESA-N 448.535 3.757 0 50 IHAA Cc1cc(Cl)c(S(=O)(=O)NCc2ccco2)cc1OCC(=O)NC1CCCCC1 1116891 KKMXJJNQXXDMQV-UHFFFAOYSA-N 440.949 3.548 0 50 IHAA Nc1nc(SCc2ccc(C(=O)NCCCO)cc2)nc2sc3c(c12)CCCC3 1895675 BAOPRCNCWNTPQZ-UHFFFAOYSA-N 428.583 3.557 0 50 IHAA CCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc2c(cc1Br)OCO2 4113678 KUWYBCSJBRGXNI-MRXNPFEDSA-N 425.279 3.539 0 50 IHAA COCc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)ccc1OC 6241195 RRMSPNKGBOSWLD-DNVCBOLYSA-N 447.557 3.649 0 50 IHAA O=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)CC3CCCCC3)CC2)[C@H]1O)c1cccnc1 11969306 IQEAPDCEUQXYQW-RPBOFIJWSA-N 447.579 3.758 0 50 IHAA Cc1cc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)nc(C)n1 12027650 TZPFXCHFTBMIQQ-VWLOTQADSA-N 448.611 3.594 0 50 IHAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C(=O)CCc3ccco3)CC2)c1 12299353 WMVQDQYIPHDHNZ-UHFFFAOYSA-N 426.513 3.527 0 50 IHAA CN(C)C[C@@](C)(O)c1ccc2c(c1)CN(Cc1cc(CN3CCCCC3)cs1)CCO2 12450574 UDGYIEVVONNMGK-RUZDIDTESA-N 443.657 3.898 0 50 IHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCCc1ccccc1Cl)CC2 14743992 XMUVDOHRSIUOTH-KRWDZBQOSA-N 426.948 3.628 0 50 IHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(OC)c(OC)c2)C1 14967753 DWUQFXUKOOZPGR-DEOSSOPVSA-N 429.488 3.871 0 50 IHAA Cc1c(CN[C@@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)cnn1C 14993109 WSYKDKUPBFVMDW-GOSISDBHSA-N 425.602 3.727 0 50 IHAA Nc1nc(CN2CCN(c3ccccc3)CC2)nc(Nc2cccc(C(F)(F)F)c2)n1 54147216 REUFJRDNXOYLJO-UHFFFAOYSA-N 429.450 3.538 0 50 IHAA O=C(NCc1ccccc1C(F)(F)F)c1cc2n(n1)C[C@H](c1ccc3c(c1)OCO3)OC2 169759875 KJJXNSIWCFIXCB-HXUWFJFHSA-N 445.397 3.832 0 50 IHAA COc1ccc(-c2nc(-c3nnn4c3CO[C@H](c3ccccc3Cl)C4)no2)cc1OC 169769185 UQDQGWBAQJSRMS-SFHVURJKSA-N 439.859 3.937 0 50 IHAA COc1ccccc1CN1CCC(NC(=O)COc2ccc(Br)cc2)CC1 170649068 AOCYJMYZEMZXTK-UHFFFAOYSA-N 433.346 3.617 0 50 IHAA O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(F)cc1Cn1ccsc1=O 241630832 PLSUKTWHRAWRKD-UHFFFAOYSA-N 434.876 3.703 0 50 IHAA O=C1NC[C@@H](NCc2cccc(Br)c2)n2nc(-c3ccc(Cl)cc3)cc21 263617542 OHGGREGNOWJSIP-SFHVURJKSA-N 431.721 3.998 0 50 IHAA CC(C)OC(=O)C[C@H]1CCCN(C(=O)Cc2csc(NC(=O)Cc3cccs3)n2)C1 766158539 KLYWHRYSQROZOL-OAHLLOKOSA-N 449.598 3.509 0 50 IHAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(F)cc1F 1145505 JAFYZTGHSHTZTR-UHFFFAOYSA-N 446.475 3.503 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1/C=C/c1ccccc1 1192837 XJXDPCVIZRSBCW-VMJFRSHVSA-N 436.558 3.525 0 50 IHAA COc1ccc([C@@H](CC(=O)O)NC(=O)COc2ccc(Cl)cc2Cl)cc1OC 3626935 IWGUSSQNOHLFTD-CQSZACIVSA-N 428.268 3.722 0 50 IHAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCCc3ccncc3)CC2)cc1 11786979 NVHJDWWKRDDGDT-UHFFFAOYSA-N 430.552 3.900 0 50 IHAA CCOc1cc(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)ccc1O 12034724 XKYLZSPLQOBNDN-PMACEKPBSA-N 430.545 3.944 0 50 IHAA O=C(CC[C@@]1(Cc2ccsc2)CCC(=O)N1)NC[C@H](c1ccc(F)cc1)N1CCCC1 12159922 XRBQKRAVTGVJJZ-QPPBQGQZSA-N 443.588 3.812 0 50 IHAA C[C@@H](Cc1cccnc1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12437597 VFNNUMFQZZHJKT-FQEVSTJZSA-N 430.552 3.881 0 50 IHAA COc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCc1ccccc1 16266285 FHSZHOCTDMSCST-SFHVURJKSA-N 447.354 3.994 0 50 IHAA CCOC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1 16448058 ZQPWOGYWIVANKY-UHFFFAOYSA-N 444.553 3.520 0 50 IHAA O=C(c1cccc(N2CCCC2=O)c1)N1CC[C@H]2[C@H](CCC(=O)N2CC2CCCCC2)C1 19144185 ALOKIIFLILUKNI-GGAORHGYSA-N 437.584 3.847 0 50 IHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)nc(C)n2)n1 65364165 OYKCOROAFKMZFV-UHFFFAOYSA-N 425.924 3.595 0 50 IHAA CNC(=O)[C@H]1CN(C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c2ccccc2O1 222024683 MWWLQPMNWPWWOS-QMZVGCPSSA-N 447.373 3.651 0 50 IHAA COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CCC[C@H]5CCCC[C@H]54)C3=O)ccc2c1 230025612 VIDLKWSEZOTMTO-VPWUQYKFSA-N 449.551 3.797 0 50 IHAA COc1cc([C@@H](C)NC(=O)c2cc(C)c(OCC(=O)N3CCCCC3)c(C)c2)ccn1 1875258894 JGEPMIOQEPYZNY-GOSISDBHSA-N 425.529 3.589 0 50 IHAA O=C(c1nc(N2CCOCC2)ncc1Cl)N1CCc2sccc2[C@@H]1c1ccccc1 2325708507 BKJIEQDXUBPLNK-FQEVSTJZSA-N 440.956 3.816 0 50 IHAA NC(=O)[C@@H](OC(=O)CCC(=O)c1ccc(Cl)s1)c1ccc(Br)cc1 2325721558 FRMDMHXRKNPFKB-HNNXBMFYSA-N 430.707 3.897 0 50 IHAA Cc1c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cnn1C 2325820229 IHHATQSFLMTJEM-VDGAXYAQSA-N 446.979 3.880 0 50 IHAA COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1 779596 NQTHCFBKVMEVAF-UHFFFAOYSA-N 430.504 3.969 0 50 IHAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)c1 884044 ZXUNBFXBUDOGMM-ZWKOTPCHSA-N 431.418 3.877 0 50 IHAA COc1ccc(Cl)cc1NC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1121452 AFJRDVOHKKMOKN-UHFFFAOYSA-N 444.340 3.540 0 50 IHAA CCOc1ccccc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1 1171329 FEIRMYBHAUZCIB-UHFFFAOYSA-N 430.570 3.848 0 50 IHAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3OC)C2)cc1OC 9059439 UPOLNEDHLVQAIL-GOSISDBHSA-N 426.469 3.645 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C/C(C)=C/c2ccco2)CC3)CC1 11840072 IQNXQGDRUYBJKD-BKBDBRRMSA-N 429.561 3.522 0 50 IHAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cc3ccccc3[nH]1)CC2 11973684 DRTULDVYSOLCPP-QFIPXVFZSA-N 432.528 3.538 0 50 IHAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)Cc1ccc3ccccc3c1)CC2 12149370 CGPFWTKZZOPAHQ-DEOSSOPVSA-N 427.548 3.765 0 50 IHAA COCC(=O)Nc1cc(C(=O)N(C)Cc2ccsc2)c2c(c1)nc(-c1ccncc1)n2C 12246340 XXTQQRXXHNVPLU-UHFFFAOYSA-N 449.536 3.554 0 50 IHAA CCn1ccnc1CN(C)Cc1ccc(OC[C@H](O)CN2CCCCCCC2)c(OC)c1 12314694 KPDHUBJPGWVDAG-JOCHJYFZSA-N 444.620 3.549 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)NCc3csc(C)n3)CCC(=O)N2)c2ccccc12 14888922 TUGUSBVTRVHFNO-XMMPIXPASA-N 437.565 3.901 0 50 IHAA O=C1C[C@H](N2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Br)cc1 19720676 AIPMLXQHSUKNLN-SFHVURJKSA-N 448.748 3.557 0 50 IHAA O=C(CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1)Nc1ccc(Br)cc1 23095814 KYNAIMVRJCTGOY-UHFFFAOYSA-N 432.406 3.974 0 50 IHAA CCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cc(C)ccc4C)ccn3n2)cc1 169775880 KYGNZTXLOJLETA-UHFFFAOYSA-N 430.508 3.609 0 50 IHAA CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@H](NC(=O)COC[C@@H]1CCOC1)CC(C)(C)O2 240744115 HUQKFXGEFMZWGM-CRAIPNDOSA-N 434.533 3.805 0 50 IHAA COC(=O)[C@@H](CNC(=O)c1ccc(OC(C)C)cc1)Oc1ccc(Br)cc1 253422955 MBDZGLSNNKQGJD-GOSISDBHSA-N 436.302 3.587 0 50 IHAA CC(=O)O[C@@H]1C[C@H]2[C@H]([C@H](OC(C)=O)C[C@@]3(C)[C@@H](C(C)=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C[C@H]12 257348435 FNUFMOJRTSZHES-KYBLTUFESA-N 432.557 3.887 0 50 IHAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)N[C@H]2CN3CCC2CC3)OCO4)cc1 1857526765 XIBMIVDZTNNRIU-FQEVSTJZSA-N 434.492 3.590 0 50 IHAA Cn1cc(NC(=O)CCc2nc(-c3cccc(Br)c3)no2)c(C(F)F)n1 1875308710 SPYZKAYFIDINRE-UHFFFAOYSA-N 426.221 3.742 0 50 IHAA CC(=O)N[C@H](CC(=O)N[C@H](Cc1ccccc1)Cc1cccnc1)c1c(F)cccc1F 1875334173 CCTFILWLTQXKAW-NFBKMPQASA-N 437.490 3.897 0 50 IHAA COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3C2=O)cc1 1155499 QHXLFZRMLRBOEC-UHFFFAOYSA-N 433.391 3.675 0 50 IHAA Cc1nn(C)cc1CN(C)C(=O)[C@H](C)n1nc(C(F)(F)F)c(Br)c1C1CC1 2777968 ZQKOZBBVPQWPNJ-JTQLQIEISA-N 448.287 3.803 0 50 IHAA CN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 2837080 MPMXYABPTYDVJQ-UHFFFAOYSA-N 426.513 3.675 0 50 IHAA CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCOCC3)n2)cc1 8590048 DUHNHTWOZHQHFN-UHFFFAOYSA-N 436.516 3.993 0 50 IHAA CCc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCCOC)cc1 11789755 SBNOIRWOSYBCOG-KNQAVFIVSA-N 438.597 3.623 0 50 IHAA Cc1ccc([C@@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccn3)CC2)cc1 15017772 QQVZPBOOJKLMCV-AHKZPQOWSA-N 440.547 3.978 0 50 IHAA CN(Cc1nc2ccccc2[nH]1)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 20914810 AAADNUOJVXIGAF-INIZCTEOSA-N 440.931 3.958 0 50 IHAA O=C(Cc1cccc(F)c1)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)CC1 169777536 NVYMBZASSSHYLB-UHFFFAOYSA-N 432.459 3.540 0 50 IHAA CCOC(=O)c1csc([C@H]2CCCN2C(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)n1 170611808 WOEBTMWJOOJHBW-XHDPSFHLSA-N 431.539 3.730 0 50 IHAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C(=O)[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 257355885 DGRJLOFFNWNGJO-KZTMWQACSA-N 446.628 3.944 0 50 IHAA CCOc1cccc(CNC(=O)[C@@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)c1 263615289 BPNDSAGSCPWSAX-LJQANCHMSA-N 433.556 3.540 0 50 IHAA Cc1cccc(CNC(=O)Cc2noc([C@@H]3CCCN(c4ncnc5sccc45)C3)n2)c1 445705959 YXBKIZSQWJZMDG-QGZVFWFLSA-N 448.552 3.626 0 50 IHAA O=C(N[C@H](CN1Cc2ccccc2C1)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857783186 XDGFZESVLKSGGO-XMMPIXPASA-N 428.488 3.994 0 50 IHAA Cn1cc(Br)c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 709336 ILKBJUYYSVCFKS-UHFFFAOYSA-N 440.603 3.650 0 50 IHAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)cc1OC 915163 IAOJZQUZCJQZBD-SANMLTNESA-N 431.488 3.754 0 50 IHAA CCOC(=O)c1sc(NC(=O)[C@H](C)Oc2ccccc2OC)c(C(=O)OCC)c1C 1144709 WNVOKXHHAGBLKP-ZDUSSCGKSA-N 435.498 3.825 0 50 IHAA COc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)cc1 1212523 MWPALAGUKZXTMS-KRWDZBQOSA-N 443.219 3.959 0 50 IHAA CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 4123079 VZIJQDXBLQXOIU-UHFFFAOYSA-N 447.402 3.718 0 50 IHAA O=C(NCCOC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCC[C@H]1C(=O)OCC(F)(F)F 4127338 OXHIKTRZTJORNN-GRIAEXQCSA-N 431.495 4.000 0 50 IHAA CCN(Cc1ccccc1)Cc1ccc(OC[C@@H](O)CN2CCSCC2)c(OC)c1 11839924 HPRCYYDINARDCJ-QFIPXVFZSA-N 430.614 3.506 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCCCc1ccccc1)CC3 12243530 KZDOSXALBMTJNJ-IBGZPJMESA-N 430.577 3.981 0 50 IHAA COc1ccc(CCN[C@@H]2CCc3c(c(C(=O)N(C)C)nn3CC3CCCCC3)C2)cc1 14532329 ARPXDQZVBUQBNJ-OAQYLSRUSA-N 438.616 3.863 0 50 IHAA CC[C@@H](C)C(=O)NCc1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2 15068684 IYBXHSHJBCAGFL-LJQANCHMSA-N 433.556 3.791 0 50 IHAA NC(=O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1Cl 17918896 PIVCELIXPXBORJ-JQBYJRRVSA-N 428.875 3.836 0 50 IHAA O=C(Cc1ccc(Br)cc1)N[C@H]1CCN(c2cc(-c3cccs3)n[nH]2)C1 169755592 JAMIOFREQZFCQT-HNNXBMFYSA-N 431.359 3.838 0 50 IHAA CCOc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(OC)c(F)c5)no4)c3CO2)cc1 169758431 UYEZPUKRWNCIFD-IBGZPJMESA-N 437.431 3.813 0 50 IHAA COC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@@]13O[C@@]21[C@H]1CC[C@H]3C1 257357909 QRYGICJJZANYBC-OSKMNJIWSA-N 434.681 3.997 0 50 IHAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3C[C@H](O)[C@H](Cc4cc(C)no4)C3)c2c1 1529103960 IMQNFPQGWHYPGB-KOSHJBKYSA-N 428.492 3.577 0 50 IHAA COC(=O)[C@@H](NC(=O)c1cc2ccc(C)cc2[nH]1)c1ccccc1I 2325874146 CEXCKKPHEPZPHZ-KRWDZBQOSA-N 448.260 3.725 0 50 IHAA Cc1cccc(Cn2c(SCc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 637404 SHOREOKYSNYZSB-UHFFFAOYSA-N 440.956 3.736 0 50 IHAA O=C(c1ccccc1O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 1215083 ILRNJSYWKDGDIJ-MRXNPFEDSA-N 429.192 3.656 0 50 IHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Cl)cnn1C)CC[C@@H](C(C)(C)C)C3 2777993 GHFOSAMJCWPPTM-LLVKDONJSA-N 433.965 3.688 0 50 IHAA COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 2865545 MMMYRBUQCJGRIE-UHFFFAOYSA-N 433.331 3.984 0 50 IHAA Cc1ccc(CN2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)NC3=O)CC2)c(C)c1 11880202 NODAEFGTXZBPBD-XMMPIXPASA-N 425.960 3.990 0 50 IHAA Cc1cc(C(=O)N2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c(C)o1 12075503 GXMGVKITJKHNHK-UHFFFAOYSA-N 436.468 3.551 0 50 IHAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(NC(=O)C(C)C)c3)cc2)CC1 12464603 DPEDWISHHPNMOM-UHFFFAOYSA-N 443.569 3.954 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc3c2OCO3)CC1)c1ccccc1 14973274 FPYPKJIMMNNYBL-XMMPIXPASA-N 448.523 3.775 0 50 IHAA CNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1Cc1cccc(Cl)c1 19595401 KUMDERNAQFSWJS-REWPJTCUSA-N 437.971 3.981 0 50 IHAA Clc1ccc2c(NC[C@H]3CCCO3)nc(CN3CCN(C4CCCC4)CC3)nc2c1 22853557 CZKATMRHJOVSAQ-LJQANCHMSA-N 429.996 3.934 0 50 IHAA O=C(NCCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)c1cc(Cl)ccc1F 169775640 SGLHUEBWVUWQDJ-UHFFFAOYSA-N 428.826 3.525 0 50 IHAA CCOc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C(C)C)c1 170619456 QBSISUPIMBPJRN-OAQYLSRUSA-N 429.542 3.791 0 50 IHAA COCCCn1c([C@@H](C)Oc2ccc(F)cc2)nnc1N1CCC(c2ccnn2C)CC1 240871401 IKHLQILFFDNLAI-QGZVFWFLSA-N 442.539 3.711 0 50 IHAA CCc1ccc(-c2nn3c([C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)nc4ccccc4c3nc2=O)cc1 252018312 WZAQPLCEYCWYSO-IDPBPBMLSA-N 438.487 3.857 0 50 IHAA O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H]1CCCc2c1[nH]c1ccc(F)cc21 253394448 ACYAPTBUROUIIL-IIMDRIAPSA-N 430.549 3.526 0 50 IHAA biogenic O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCC[C@H]1c1ncc[nH]1 302984723 DSGAZFRCODIVHA-KRWDZBQOSA-N 430.555 3.568 0 50 IHAA Cc1c(C(F)(F)F)cccc1S(=O)(=O)NC(=O)Cc1ccc(Br)cc1 769773779 GHPGLXHTIAOXLS-UHFFFAOYSA-N 436.249 3.824 0 50 IHAA O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)NCc1ccc(-c2ccco2)cc1 1875346128 UGAOKRAEXJIMJJ-UHFFFAOYSA-N 430.439 3.736 0 50 IHAA COC(=O)[C@H]1CN(C(=O)C(F)(F)Oc2ccc(Br)cc2)Cc2ccccc21 2325818911 FGHVDLHFLBHQBT-INIZCTEOSA-N 440.240 3.720 0 50 IHAA O=S(=O)(c1ccccc1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1 2325842901 MORAXPSFMPXKSZ-UHFFFAOYSA-N 442.591 3.931 0 50 IHAA O[C@@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCCO2 623361 KYRPOWZBRGWFPG-JOCHJYFZSA-N 444.349 3.871 0 50 IHAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 1153010 GEOMCYTYXCHSNS-UHFFFAOYSA-N 446.931 3.986 0 50 IHAA CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1cccc2nccnc12 11772195 ZKLBUPZMENRKSA-FQEVSTJZSA-N 449.574 3.685 0 50 IHAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1 11818191 KBDNDXBKIXTBQW-HXUWFJFHSA-N 433.520 3.920 0 50 IHAA COc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCCc2cccs2)C3)nn1 12097121 AASDLQXMQCIOHI-INIZCTEOSA-N 427.501 3.795 0 50 IHAA CN(Cc1ccc2nsnc2c1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1 12199988 HBHDZGQDAOCDIT-UHFFFAOYSA-N 432.509 3.738 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2nccs2)n1CCCc1ccccc1 12206685 MXWCKCHXLUVODN-QGZVFWFLSA-N 432.615 3.959 0 50 IHAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CC(C)C 14744496 KFIPFRIODQYGJX-AWEZNQCLSA-N 442.516 3.896 0 50 IHAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)CCc2cnccn2)CC1 14972762 GJAHFQAPYQEPOX-RUZDIDTESA-N 436.600 3.637 0 50 IHAA CC(=O)OC[C@]12CC[C@@H]3[C@H](C[C@H](OC(C)=O)[C@H]4CC(=O)CC[C@@]43C)[C@@H]1C[C@H](OC(C)=O)C2 36370790 IHYPOAFAUZNFQR-LTLKGDRGSA-N 448.556 3.615 0 50 IHAA O=C(c1cc(C2CC2)on1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55182869 KRBQNASIQIUOPN-IBGZPJMESA-N 448.489 3.998 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4ccc(Br)o4)C3)[nH]n2)cc1 169753910 FYRZUVHCTSUDSP-AWEZNQCLSA-N 445.317 3.840 0 50 IHAA O=C(c1cc(Cl)ccc1F)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778012 VPSBKCNJWGZBKC-OAHLLOKOSA-N 438.850 3.875 0 50 IHAA COc1ccc(OC)c2c1CN(C(=O)c1cc3ccc(Br)cc3[nH]1)C[C@@H]2O 170593468 SRVDKVDAXDTPKK-INIZCTEOSA-N 431.286 3.637 0 50 IHAA C[C@H](C1CC1)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(-n2cnnn2)c1 170609180 WKLHCYYOGKEDPY-CYBMUJFWSA-N 437.447 3.675 0 50 IHAA O=C(CCc1ccccc1)N1CC[C@H](NC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)C1 465357539 LSCOOCQLWRBNQY-SIKLNZKXSA-N 431.540 3.643 0 50 IHAA COc1cccc(CN2CCC[C@]3(CCc4cnc(C)nc43)C2)c1OCCn1ccnc1 1704312950 CIJRGSZNMJWXEC-VWLOTQADSA-N 433.556 3.549 0 50 IHAA COc1cccc([C@@H](O)CNC(=O)[C@@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)c1 1875261910 SKIZMRLKUPEIOO-ZEQRLZLVSA-N 446.503 3.613 0 50 IHAA C[C@H](O)C[C@H]1CCCCN1C(=O)C(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875338719 IUMSSRJVGYZONK-KLIQENQMSA-N 426.479 3.610 0 50 IHAA O=C(NC[C@H](NC(=O)c1cncc2nc[nH]c12)c1ccc2ccccc2c1)c1ccoc1 1875359142 WAOWNANFBUMREI-FQEVSTJZSA-N 425.448 3.605 0 50 IHAA Cc1nc(SCc2ccccc2)nc(O)c1CCC(=O)N[C@@H]1CCN(c2ccccn2)C1 2325702140 ISBJSLQIQGRPDQ-LJQANCHMSA-N 449.580 3.506 0 50 IHAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 860597 VOOSGOKCXVXTQC-UHFFFAOYSA-N 426.494 3.538 0 50 IHAA O=C(CN1C(=O)c2ccccc2C1=O)N[C@H](c1ccccc1)c1ccc(Br)cc1 1150141 IYPRJTKNYZXLOI-OAQYLSRUSA-N 449.304 3.951 0 50 IHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1 3635090 IOQUPPKVXXLXOM-UHFFFAOYSA-N 429.498 3.525 0 50 IHAA CSc1ccc(CC(=O)NC[C@H]2CCC3(CCN(Cc4ccccn4)CC3)O2)cc1 11839663 BZVVTLZHRWQVLS-OAQYLSRUSA-N 425.598 3.676 0 50 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CCN(CC)c1ccc(CNC(=O)CNC(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)cn1 1875389685 YKDKHLXGSZJITL-XZOQPEGZSA-N 430.552 3.617 0 50 IHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)cc1Cl)CC[C@@H](C(C)(C)C)C3 2778004 KECVDRKJJCEZTJ-LLVKDONJSA-N 433.965 3.688 0 50 IHAA COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(C(=O)O)cc1 9113868 MQHAGTZXLNQTLB-RUDMXATFSA-N 435.299 3.682 0 50 IHAA CCn1ccnc1CN(C)C(=O)c1cc(OC)ccc1OC1CCN(C2CCCC2)CC1 12305097 SAHMCVAMJAXTDL-UHFFFAOYSA-N 440.588 3.970 0 50 IHAA CC(C)Nc1cc(C(=O)N(C)[C@@H](C)c2cccnc2)cc(S(=O)(=O)N2CCCC2)c1 14536063 QQPZTUJRAYMIBI-KRWDZBQOSA-N 430.574 3.520 0 50 IHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)CC(F)(F)F)cnc21 14538779 QEYIGZHCCNKZLU-NEPJUHHUSA-N 442.438 3.571 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CC(C)(C)OC)cnc2n1C[C@@H]1CCCO1 14541542 FPKYYQSNHKMHRU-PBHICJAKSA-N 446.548 3.576 0 50 IHAA CC(C)CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14746129 YKHTWQCGWXSLFO-XZOQPEGZSA-N 449.595 3.730 0 50 IHAA O=C(c1ccc(F)cc1Cl)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778011 WIYDJIUEWZTJFR-HNNXBMFYSA-N 438.850 3.875 0 50 IHAA Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239090999 HONXHCHJQHOCID-TZIRWMJISA-N 440.543 3.906 0 50 IHAA CSCC[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 247554673 WZUOKAMVLLRRDP-BFYDXBDKSA-N 443.396 3.907 0 50 IHAA CCN1CCC[C@H]1CNC(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 299785978 PDMDBAMGNFTONE-KRWDZBQOSA-N 436.585 3.791 0 50 IHAA COC(=O)CC[C@@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 1076066667 PDXHOJOYKFSZJI-VWNXMTODSA-N 439.575 3.792 0 50 IHAA Cc1nnn(C23C[C@H]4C[C@@H](CC(NC5CCN(c6ccc(F)c(F)c6)CC5)(C4)C2)C3)n1 1506397421 CDVYGMUNSZGICY-PQJGELLGSA-N 428.531 3.566 0 50 IHAA Cc1nc2ccccc2n1Cc1noc(-c2cc(Br)cc3nc(O)[nH]c23)n1 1875324344 TZBIUBOZUQTOOH-UHFFFAOYSA-N 425.246 3.787 0 50 IHAA C[C@H](NC(=O)c1cc(F)cc2cnccc12)c1ccc(Br)cc1OCCO 2325840270 VWONSGYRUSSSKZ-LBPRGKRZSA-N 433.277 3.999 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C)cc2)cc1 656085 JTKVECYWJBMGGI-UHFFFAOYSA-N 430.570 3.992 0 50 IHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ncn1 945490 CMCJAYXOPGYJDV-UHFFFAOYSA-N 434.477 3.692 0 50 IHAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCOCC1 1111867 RGHBMADWBXXXNX-UHFFFAOYSA-N 440.352 3.965 0 50 IHAA CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2cccc(Br)c2)NC(=O)N1 4113597 LJEIVVWWCMRFPD-SFHVURJKSA-N 445.269 3.549 0 50 IHAA Cc1cccn2c(CNCc3cnn(Cc4ccccc4)c3)c(C(=O)N3CCCCC3)nc12 11663847 VAFVYRWUNFJGBQ-UHFFFAOYSA-N 442.567 3.803 0 50 IHAA COc1ccc(OC)c(Cc2nnc(CCC(=O)NCc3nc4ccccc4s3)o2)c1 11816499 MQHJXNXVRPDLJQ-UHFFFAOYSA-N 438.509 3.536 0 50 IHAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC(=O)CCCN2CCCCC2=O)C1 11841323 MUBHWQLRPNFAPO-HXUWFJFHSA-N 426.536 3.934 0 50 IHAA Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3C(=O)CN3CCCCCC3)cc2)n1 11842161 DEYQGKKEZMVIQY-HSZRJFAPSA-N 437.588 3.685 0 50 IHAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NC2(c3ccccc3)CC2)c1 12203609 YWCWKQUHEACRSK-UHFFFAOYSA-N 434.536 3.894 0 50 IHAA COc1ccc(C(=O)Nc2cccc(C(=O)NC[C@H]3CCCO3)c2)cc1Br 12404248 QZYFAMZMHXYRSN-MRXNPFEDSA-N 433.302 3.619 0 50 IHAA O=C(Nc1cccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)n1)C1C[C@@H]2CCC[C@H](C1)C2=O 13755386 HDSOXZZWAPFKMC-PTKMUVKOSA-N 437.540 3.749 0 50 IHAA CCOc1ccc(N(CC(=O)NCC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 14166144 PNVDLLRXLGKMQI-UHFFFAOYSA-N 436.599 3.775 0 50 IHAA CC(C)c1nc(CNC(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)cs1 14977719 WKMRTPQKDPEWSV-UHFFFAOYSA-N 427.570 3.976 0 50 IHAA CC[C@H]1CN(CC(=O)N2CCC([C@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 39430553 VDKAFSZNNVSOAZ-CYFREDJKSA-N 444.597 3.702 0 50 IHAA c1ccc(-c2cc(-c3nn4c(CN5CCOCC5)nnc4s3)c3ccccc3n2)cc1 57524457 CFJSLOOGGUZHQJ-UHFFFAOYSA-N 428.521 3.900 0 50 IHAA COCc1cc(CN2CCN(Cc3ccc(OC)c(C)c3C)[C@H](CCO)C2)ccc1OC 104455388 HMYZHRBEPUHQAK-XMMPIXPASA-N 442.600 3.536 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NC[C@@H](c1ccccc1)N(C)C 229551346 QYVJZEBCFRMZEI-XXBNENTESA-N 443.613 3.591 0 50 IHAA COc1ccccc1N(CC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1cccs1 241965663 UUURIPZPYCUJEO-VSZNYVQBSA-N 448.610 3.893 0 50 IHAA COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c21 253412309 QOWICSNJSUKTKG-GOSISDBHSA-N 432.428 3.616 0 50 IHAA biogenic NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N(c1ccsc1)C1CCCCC1 429328759 FDLKXRWCBCKWFE-UHFFFAOYSA-N 428.963 3.794 0 50 IHAA Cn1ncc2c(O)nc(CCC(=O)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)nc21 770080163 OVDDZGGGSPBAJR-UHFFFAOYSA-N 446.492 3.623 0 50 IHAA Cc1cc(-c2nnc3ccccn23)ccc1NC(=O)NCc1ccccc1OC[C@H](C)O 1875260013 RAYNCJLZLRSOAQ-KRWDZBQOSA-N 431.496 3.786 0 50 IHAA CN1C(=O)N[C@H](c2ccc(O)cc2)C2=C1CN(c1ccc(OC(F)(F)Cl)cc1)C2=O 1432658 IWQYKCPWYLSARW-QGZVFWFLSA-N 435.814 3.557 0 50 IHAA CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 2855667 BQPKSADPCJNNRJ-UHFFFAOYSA-N 445.585 3.745 0 50 IHAA O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCN(c2ccc(F)cc2)CC1 9487191 UHYPVKIPAUTKAJ-UHFFFAOYSA-N 448.542 3.691 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@@H](NCCc1ccccc1F)CC3 12219255 NPYWJSVUBQOVFL-KRWDZBQOSA-N 434.540 3.730 0 50 IHAA COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccccc2)cc1OC 12382021 LVHFAUVQPMRYDO-UHFFFAOYSA-N 448.585 3.696 0 50 IHAA CCn1cc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c(C)n1 12576579 XSSXZYAMWUTUHZ-XMMPIXPASA-N 437.632 3.548 0 50 IHAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2cc(Br)cnc12 12846036 KEVHOXGKWVTWCT-UHFFFAOYSA-N 441.333 3.866 0 50 IHAA COC[C@H]1Cc2cc3c(c(OC)c2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC)OCO3 14614015 LHQDZANQXMRHIV-LZJOCLMNSA-N 430.497 3.654 0 50 IHAA O=C(NCc1csc(-c2cccs2)n1)[C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 14883052 OIZBKHCJMDNDHC-QGZVFWFLSA-N 427.507 3.604 0 50 IHAA COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 17100253 DAWPUDBSOLAEMD-MNOVXSKESA-N 436.511 3.678 0 50 IHAA CCN(C(=O)CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1COC2=O)c1cccc(C)c1 169758018 VVEPAMNQFMXHJE-NRFANRHFSA-N 439.899 3.579 0 50 IHAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239090928 HLKNOIIRDSUWSK-SCMHALIYSA-N 441.483 3.672 0 50 IHAA CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239164824 MZFGGOPQZTWAAX-RCTKEMKKSA-N 426.472 3.699 0 50 IHAA O=C(CCCCCn1c(S)nc2ccccc2c1=O)N1CC[C@@H]2[C@H]1[C@H]2C(F)(F)F 253429030 GJNCQYGYMJYCAB-JQFCIGGWSA-N 425.476 3.655 0 50 IHAA CC(C)[C@@H](NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)c1nc2ccccc2[nH]1 334161998 LZLHBHNZLPZNOC-JOCHJYFZSA-N 437.496 3.905 0 50 IHAA C[C@H](NC(=O)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)c1ccc2c(c1)OCO2 446497215 LITCGHKKPQDACW-APPDUMDISA-N 433.390 3.702 0 50 IHAA COC(=O)N1CCC[C@H]([C@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)C1 787316792 DMODYFPPCPJZTF-RDJZCZTQSA-N 430.480 3.679 0 50 IHAA C[C@]1(c2cccc(CNC(=O)N[C@@H]3CC[C@@H](c4ccc(Cl)cc4)C3)c2)NC(=O)NC1=O 1477730667 DESLKNRZARBGEC-ZDWFVDTJSA-N 440.931 3.530 0 50 IHAA COc1cc(F)c([C@@H](C)NC(=O)N[C@@H]2CCCN(c3cc(C)ccc3F)C2=O)cc1OC 1875259184 FOXICWUNZUONKM-RDTXWAMCSA-N 447.482 3.846 0 50 IHAA c1ccc(-c2cnn(CCN3CCN(CCn4cc(-c5ccccc5)cn4)CC3)c2)cc1 2325745800 KAYOMVFGKOVCSY-UHFFFAOYSA-N 426.568 3.731 0 50 IHAA CO[C@H](C(=O)NS(=O)(=O)c1c(C)cc(Br)cc1C)c1ccc(Cl)cc1 2325842450 ZDXRESSQQYZMGM-HNNXBMFYSA-N 446.750 3.912 0 50 IHAA CCOC(=O)c1c(NC(=O)c2nn(C)cc2Br)sc2c1CC[C@H](C)C2 682855 YONHOYNMZWIIEB-VIFPVBQESA-N 426.336 3.798 0 50 IHAA COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc(OC)c1OC 881689 UHMDCHYCDJZLFG-UHFFFAOYSA-N 429.542 3.830 0 50 IHAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(F)c2)n2nc(CCCO)nc2N1 1890479 HHZPPIPHIGKKIS-HXUWFJFHSA-N 441.894 3.923 0 50 IHAA COCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 2055046 OXXRHKKFLHZLCI-UHFFFAOYSA-N 443.223 3.554 0 50 IHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2csc(C)n2)O3)n1 12028435 PKWXYKSEFPRWKH-HNNXBMFYSA-N 446.985 3.946 0 50 IHAA Cc1cccc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)n1 12029743 FNDGZIQUXDYADR-UHFFFAOYSA-N 436.519 3.939 0 50 IHAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)CSc1nnc(N)s1 12456844 JKJFMXSSWSUUJW-CQSZACIVSA-N 428.587 3.536 0 50 IHAA COCc1ccc(CN2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)o1 12701230 DLFDRKUXNZSWIV-HSZRJFAPSA-N 439.600 3.809 0 50 IHAA Cc1c(CN[C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)cnn1C 14993110 WSYKDKUPBFVMDW-SFHVURJKSA-N 425.602 3.727 0 50 IHAA COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1 116823727 DCXFIOLWWRXEQH-SSDOTTSWSA-N 432.802 3.526 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4ccc(OC)cc4OC)C3)[nH]n2)cc1 169753916 LSZDCHSKGUNZOE-KRWDZBQOSA-N 436.512 3.501 0 50 IHAA Cc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O 169757846 CDMPQDLFFSLXQU-IBGZPJMESA-N 446.290 3.818 0 50 IHAA COc1ccc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)n2)cc1OC 169758230 YZCINWNUPFGICJ-SFHVURJKSA-N 439.859 3.937 0 50 IHAA O=C(Cc1ccccc1)NN1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 239038621 DOCSXCUUPHNBIH-IHBRBHLJSA-N 436.511 3.999 0 50 IHAA Cc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccccc2)c(C)c1 239415262 UBRRSJSTZHOYAV-IFQWMDHTSA-N 426.516 3.961 0 50 IHAA O=C1CCCCN1CCCC(=O)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704300889 AWHOPZLJBTVVSE-AREMUKBSSA-N 432.568 3.743 0 50 IHAA O=S(=O)(NCc1ccc(Br)cc1)N1CCC[C@@H]1c1cc(F)ccc1F 2325818534 HTDHKBQVDODCJT-QGZVFWFLSA-N 431.302 3.899 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(F)cc2)cc1 652381 KOICGAFVTSHABV-UHFFFAOYSA-N 426.513 3.988 0 50 IHAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 817126 HYLRRJIGGFASEM-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 857944 LBHXSUNHCGJPNM-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccc(F)cc2)CC1 1055608 INHUIKJPBMGQCQ-UHFFFAOYSA-N 431.261 3.657 0 50 IHAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1Cl 1148477 AQWBYKPBNYMRGR-UHFFFAOYSA-N 444.940 3.879 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccc(Cl)cc2)cc1 1158219 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COc1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC 19866618 XYUPPBLAOBYUNP-UHFFFAOYSA-N 438.446 3.689 0 50 IHAA C=Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 170595903 GFSVLCXNSVJHHH-UHFFFAOYSA-N 425.337 3.783 0 50 IHAA O=C1C[C@@H](C(=O)N(c2ncccn2)C2CCCCC2)CN1c1ccccc1Br 170607592 WVBYMNAORGGIBG-OAHLLOKOSA-N 443.345 3.958 0 50 IHAA COCc1c(Br)cccc1NC(=O)NCCc1nc(-c2ccccc2)n[nH]1 170617000 UAQPNKZJKNJJOV-UHFFFAOYSA-N 430.306 3.745 0 50 IHAA CSCC[C@@H](NC(=O)c1cn(C(C)C)c(=O)c2ccccc12)c1nnc2ccccn12 252535682 GOWWYTVHNHYJKL-LJQANCHMSA-N 435.553 3.849 0 50 IHAA COCC1(CNC(=O)c2cc(-c3ccccc3)on2)CCN(C(=O)OC(C)(C)C)CC1 253416316 AMSXAIAHOLAYNZ-UHFFFAOYSA-N 429.517 3.735 0 50 IHAA Cc1cc(S(=O)(=O)N(C[C@@H]2CCCO2)c2ccc(Br)cn2)c(C)s1 328594204 YTPZWFDDIDPYNT-AWEZNQCLSA-N 431.377 3.897 0 50 IHAA O=C(Nc1ccc(C(=O)N2CCN(C3CC3)c3ccc(F)cc32)cc1)c1ccc(O)nc1 1320397576 KQJIXKLWZZNKJM-UHFFFAOYSA-N 432.455 3.808 0 50 IHAA Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[N@]2S(=O)(=O)c2ccc(C)cc2)cc1 1857525281 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CC(C)C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 12030369 DHBFPTMCKFEEIY-GOSISDBHSA-N 429.568 3.741 0 50 IHAA CCC[C@@]1(C2CCN(Cc3c[nH]c4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12154833 XSWRQTSYYFUEJP-CPJSRVTESA-N 438.572 3.650 0 50 IHAA Cc1nonc1CN(C)[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 14988995 RRYZNFXVBHTZIG-GOSISDBHSA-N 449.580 3.772 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2ccccc2)cc1Cl 16475453 JHIXETMHJRPZKV-UHFFFAOYSA-N 436.961 3.552 0 50 IHAA NC(=O)[C@@H]1CCCN(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)C1 229703192 KMVNPNULZZJUFA-VFNWGFHPSA-N 431.330 3.754 0 50 IHAA O=C(O)c1cccc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)c1 230067958 QUJOCYYXDDYAMA-YXFRFKDYSA-N 443.887 3.575 0 50 IHAA O=C1C[C@H](c2ccccc2)N(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)CCN1 302936590 AKJMVXSJWHJCIC-RPWUZVMVSA-N 440.499 3.844 0 50 IHAA O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC2(CCOC2)C1 819384760 LLVPTHIATRTQHN-UHFFFAOYSA-N 428.414 3.816 0 50 IHAA O=C(c1cc(-n2cccc2)ccn1)N(Cc1ccccn1)c1ccc(N2CCOCC2)cc1 1875259178 CZTIACMIZRPJAC-UHFFFAOYSA-N 439.519 3.951 0 50 IHAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc([C@H](N)c4ccccc4)no3)c(O)c2)c1 1875352257 YXCINUSTINOQHR-OAQYLSRUSA-N 446.463 3.760 0 50 IHAA C[C@](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)(C(N)=O)c1ccccc1 2325708509 CQDCROIJDIPBJL-HSZRJFAPSA-N 432.505 3.959 0 50 IHAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)cc1C 1811876 VCISLUWDKGAICQ-BKUYFWCQSA-N 443.532 3.649 0 50 IHAA CN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc2ccccc2c1 2848364 UGXAUPGCBFXGSB-UHFFFAOYSA-N 433.327 3.862 0 50 IHAA COc1cccc(C[C@]2(C3CCN(C/C=C/c4ccccc4)CC3)NC(=O)N(C)C2=O)c1 12000434 KACBTXFKXCQERA-UWAOBNACSA-N 433.552 3.584 0 50 IHAA Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)c1ccc(-c3ccco3)cc1)CC2 12035426 ZCTCWLBDUMJWKM-LJQANCHMSA-N 434.496 3.539 0 50 IHAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(C)nn(C)c2Cl)CC1 12055342 OKVQHSCLTBETKI-UHFFFAOYSA-N 442.951 3.676 0 50 IHAA Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1 17012448 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CCOC(=O)C1([C@@H](C)NCC[C@@](C)(O)c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 252504218 VIIZRUZVQXGLLA-NTKDMRAZSA-N 448.604 3.843 0 50 IHAA CN1CCN(S(=O)(=O)c2c(Cl)cccc2Br)[C@@H](c2ccccc2)C1 326391892 KTIQKNOFLHBNOV-MRXNPFEDSA-N 429.767 3.780 0 50 IHAA C[C@@H](NC(=O)NCCN(C)S(=O)(=O)c1cccs1)c1ccc(Cl)cc1Cl 434981637 KZPYYVGHKGNCNX-LLVKDONJSA-N 436.386 3.736 0 50 IHAA O=C(Nc1ccc(C(=O)NC[C@@H]2CCCO2)c(Cl)c1)N[C@H]1CCc2cc(O)ccc2C1 1875265075 GSHRTHKKOYZCTQ-LPHOPBHVSA-N 443.931 3.633 0 50 IHAA O=C(N1CCc2ccc([C@H](O)CN[C@H]3CCCc4ccc(F)cc43)cc2C1)C(F)(F)F 1875309564 CMQJGDIYHQSXIE-LEWJYISDSA-N 436.449 3.973 0 50 IHAA CCC1(C(=O)N2CCC([S@](C)(=O)=NC(=O)c3csc4cc(C)ccc34)CC2)COC1 2332238541 BPXPBYBRTKQPKS-PMERELPUSA-N 448.610 3.865 0 50 IHAA CC[C@H](C(=O)N1CCC([S@@](C)(=O)=NC(=O)c2sc(C)cc2C)CC1)N(CC)CC 2332238683 HQKBLUNAAIKSIO-LDLUVENISA-N 441.663 3.714 0 50 IHAA C[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1 1076727 LIZKXMHIBZECLW-AWEZNQCLSA-N 428.945 3.841 0 50 IHAA 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COc1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 95863086 HWOZPWSVHRWXJU-DEOSSOPVSA-N 432.564 3.842 0 50 IHAA Cc1c(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 101957596 BYUPTSUDIBDNOR-TZHPCZLDSA-N 439.737 3.769 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C(C)C)[C@H](O)c2ccccc2)ccc1C 225727695 AQONACAUCWPLRP-FGZHOGPDSA-N 432.586 3.514 0 50 IHAA C=CC(=O)NCc1ccc(C(=O)Oc2cccc(Oc3ccnc(C(=O)NC)c3)c2C)cc1 751324426 VKGZSTCSULERGF-UHFFFAOYSA-N 445.475 3.563 0 50 IHAA COc1cc(/C=C/C(=O)NC[C@H](C)N2CCN(c3ccccc3)CC2)cc(Cl)c1OC 1875254472 ZWGZRMPIKSIHQR-BBVFFXRHSA-N 443.975 3.697 0 50 IHAA Cc1cnn(C2CCN(C(=O)C(=O)Nc3ccc(OC4CCCC4)c(Cl)c3)CC2)c1 2325728083 FEHJFAJVIHYLKT-UHFFFAOYSA-N 430.936 3.969 0 50 IHAA Cn1cc(C(=O)NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c([C@@H]2C[C@H]3CC[C@H]2C3)n1 2325829042 YYUMVTJUTMDKIN-GMXVVIOVSA-N 445.438 3.600 0 50 IHAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1c(F)cccc1Cl)n2Cc1ccccc1 637145 WVKUFQOPNQMZFQ-UHFFFAOYSA-N 430.892 3.556 0 50 IHAA Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3I)CC2=O)cc1C 1115118 WPTJWXVCAPTQKG-CQSZACIVSA-N 434.277 3.900 0 50 IHAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccncc2)cc1 1140475 MWNFYPKMXQQXKS-UHFFFAOYSA-N 429.929 3.631 0 50 IHAA CCOC(=O)CSc1nnc2n(C)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 1149831 JCENFLUGJRQXPN-UHFFFAOYSA-N 438.553 3.508 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccccc2)cc1 3004526 SEGJVKHQSZYRBO-LJQANCHMSA-N 438.549 3.764 0 50 IHAA COc1cccc(C[C@]2(C3CCN(Cc4ccc(C)c(C)c4)CC3)NC(=O)N(C)C2=O)c1 12054548 UDZWPYSCNGHVOX-AREMUKBSSA-N 435.568 3.687 0 50 IHAA CC[C@H](C)n1cc(C(=O)NCCc2cccs2)c(=O)c(C(=O)N2CCCCCC2)c1 14981918 FAXVBZAKCNLLHO-KRWDZBQOSA-N 429.586 3.870 0 50 IHAA Cc1oc(-c2cccs2)nc1CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1 19217702 RURYXYFPJYVLST-UHFFFAOYSA-N 430.618 3.913 0 50 IHAA Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)c(=O)n(-c3ccccc3)c2n1 20353566 OPVQLGYRDQFTGL-UHFFFAOYSA-N 448.910 3.765 0 50 IHAA COCc1nn2c(nnc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccccc1 40391144 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COc1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1135324 MWCKNCDDJJYHOC-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA Nc1cc(=O)nc(SCC(=O)Nc2cccc3ccccc23)n1CCc1ccccc1 1444512 VBYRSKKBXNCFSF-UHFFFAOYSA-N 430.533 3.952 0 50 IHAA CS(=O)(=O)N(Cc1ccc(C(=O)NCCSc2ccccn2)cc1)c1ccccc1 6328233 KUMFXOXQFIFGBF-UHFFFAOYSA-N 441.578 3.570 0 50 IHAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCC(F)(F)F)c21 11789607 MFNAOZWEKDIKSJ-UHFFFAOYSA-N 434.418 3.982 0 50 IHAA COC(=O)c1cc(CNC(=O)Cc2ccsc2)cc(NC(=O)c2ccccc2OC)c1 11814990 VXLXSTSRBIHTDV-UHFFFAOYSA-N 438.505 3.655 0 50 IHAA COc1ccccc1[C@]1(CC(=O)N(C)Cc2ccccc2)CC(=O)N(C2CCCC2)C1=O 11973466 OBIOZIMEYRWUCH-SANMLTNESA-N 434.536 3.683 0 50 IHAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc2ncccn2n1 12112328 GVMSCWAJDBRHMV-SFHVURJKSA-N 445.489 3.775 0 50 IHAA COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cccc(N(C)C)c4)C3)C2)c1OC 12207516 CCYBUJWXFCSQPY-SANMLTNESA-N 437.584 3.898 0 50 IHAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](C)Cc3cccnc3)CCC(=O)N2)c2ccccc12 12247508 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NDMBGDVQVKBACW-FQEVSTJZSA-N 440.466 3.920 0 50 IHAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 869423 GTNQEOVQKCCCFT-UHFFFAOYSA-N 447.738 3.516 0 50 IHAA O=C(CSc1nnnn1-c1ccccc1)Nc1nc2ccc(Br)cc2s1 1063204 IKQBFBXWYCGNCM-UHFFFAOYSA-N 447.343 3.765 0 50 IHAA CSc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 2533577 HUFRHXDBCMWFQU-XNTDXEJSSA-N 430.352 3.850 0 50 IHAA Cc1ccccc1O[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@H]1c1ccc2c(c1)OCO2 2846786 QCVIRJQIFSJLLW-BJKOFHAPSA-N 431.444 3.984 0 50 IHAA O=C(Nc1ccccc1)c1ccc(NC2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1 8680819 XBRZHHNKOHWQPI-UHFFFAOYSA-N 443.569 3.704 0 50 IHAA aggregator COc1ccc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2F)cc1OC 11661259 BUUVAUBIIRAULK-GOSISDBHSA-N 427.451 3.904 0 50 IHAA CCC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11784128 HNDXLQXIBJGLQU-REWPJTCUSA-N 433.980 3.822 0 50 IHAA CCc1cc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)n(C)n1 12005502 HEOSPZJHDXIMMD-QFIPXVFZSA-N 442.579 3.655 0 50 IHAA COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3ccccn3)C2)cc(OC)c1 12442071 NKYUVBGXSKOTEY-GOSISDBHSA-N 425.529 3.689 0 50 IHAA COc1ccc(CNC(=O)c2cn(C3CCCCC3)cc(C(=O)N3CCCC3)c2=O)cc1 14987067 BMMFDKRBSAVPAQ-UHFFFAOYSA-N 437.540 3.528 0 50 IHAA COc1cc(Cl)ccc1OCc1cc(C(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)no1 15075856 BXIMZRMSYMJDHF-IBGZPJMESA-N 432.908 3.957 0 50 IHAA COc1ccc(C(=O)NCCOc2c(C)cc(Br)cc2C)c(OC)c1OC 16381748 CEFPYHVLCUTNNK-UHFFFAOYSA-N 438.318 3.901 0 50 IHAA CCOc1cc([C@@H]2NC(=S)NC(c3ccc(Cl)cc3)=C2C(=O)OC)ccc1OC 16424914 ZBCLQACIDAPSPS-IBGZPJMESA-N 432.929 3.850 0 50 IHAA Cc1ccc(C(=O)COC(=O)CCCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1C 239331241 KIVITEINDQYDED-HQKDKDJQSA-N 449.547 3.643 0 50 IHAA O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1nnc(O)c2ccccc12 745884075 YPMXXGFWGFFKSB-UHFFFAOYSA-N 441.487 3.764 0 50 IHAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCOc2cc(F)ccc2C1 1875305135 HZXBVIJKZIFSJT-UHFFFAOYSA-N 435.480 3.685 0 50 IHAA COC(=O)[C@H](NC(=O)[C@H]1CC(c2cc(F)ccc2F)=NO1)c1ccc(C(C)(C)C)cc1 1875309339 ISQMWLSLIGCXKQ-WOJBJXKFSA-N 430.451 3.786 0 50 IHAA Cc1c(Br)cccc1-n1cc(C(C)(C)NC(=O)c2ccc3c[nH]nc3c2)nn1 1875349868 QITURAGDUZEWJX-UHFFFAOYSA-N 439.317 3.880 0 50 IHAA NCc1ccc(-c2noc(CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 2325709115 JOAXYQWZVYQXDE-UHFFFAOYSA-N 440.569 3.545 0 50 IHAA CCO[C@H](C(=O)N1CCC[S@](=O)(=NC(=O)Cc2cccc3ccccc23)CC1)C(C)C 2332238229 HVPRPWPJKSXCFA-GTYOFVGBSA-N 444.597 3.670 0 50 IHAA Cc1cc(I)ccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 831402 VAANKQNGDLYEQG-AWEZNQCLSA-N 430.286 3.938 0 50 IHAA Cc1cc(Cl)ccc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(C)(=O)=O 886966 CWCFKSMONXRTKG-UHFFFAOYSA-N 434.989 3.896 0 50 IHAA COc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)c3ccccc3)cc2C1=O 1178871 HJFQTWVAUDIKFP-OAHLLOKOSA-N 429.428 3.924 0 50 IHAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2)c(C(=O)OCC)c1C 2996616 VHODGYCHOCAESL-UHFFFAOYSA-N 434.539 3.845 0 50 IHAA CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(I)cc2)C[C@H]1C(=O)O 4241488 HFFAEFOIUNDPAA-OCCSQVGLSA-N 431.270 3.544 0 50 IHAA CCC[C@@]1(C2CCN(Cc3c[nH]c4ccccc34)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12154841 XSWRQTSYYFUEJP-NLFFAJNJSA-N 438.572 3.650 0 50 IHAA CC[C@@H]1CN(CC(=O)N2CCC([C@@H](O)c3cccs3)CC2)Cc2cc(OC)ccc2O1 12245822 VDKAFSZNNVSOAZ-NTKDMRAZSA-N 444.597 3.702 0 50 IHAA CCCN(C[C@H]1CCCO1)C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 12281643 QSBYROYZBZLLER-JOCHJYFZSA-N 433.512 3.551 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2ccc(F)cc2F)C1 12459253 BYJZSAIESOYMPZ-IBGZPJMESA-N 445.554 3.889 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2oc(C)cc2C)C1 12717156 VITGPKSTPFKFFO-NRFANRHFSA-N 427.589 3.821 0 50 IHAA Cc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 12854651 UDVZEDWJQBSIMY-UHFFFAOYSA-N 449.576 3.539 0 50 IHAA COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3C4CC5CC(C4)CC3C5)o2)c1 13594465 GIQXXIAJIDVTPF-UHFFFAOYSA-N 425.529 3.551 0 50 IHAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2C1CCN(Cc2ccccc2)CC1 19953345 QONXOSUTTMNJNE-UNMCSNQZSA-N 425.960 3.803 0 50 IHAA CN(C)C(=O)N1CCC[C@H](C(=O)Nc2nnc(SCCCc3ccccc3)s2)C1 59745601 MDKJIJYIZUZJHW-INIZCTEOSA-N 433.603 3.595 0 50 IHAA O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccco2)c1 115035814 OLNFSGSWFUVNFF-UHFFFAOYSA-N 428.828 3.892 0 50 IHAA COc1ccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c(OC)c1 169755697 UUDLWHGXOBDXJM-INIZCTEOSA-N 426.904 3.756 0 50 IHAA COCCCn1c([C@H](C)Oc2ccc(F)cc2)nnc1N1CCC(c2ccnn2C)CC1 240871400 IKHLQILFFDNLAI-KRWDZBQOSA-N 442.539 3.711 0 50 IHAA O=C(Cc1ccccc1)N1CC[C@H](NCc2cn(-c3ccc(Cl)c(Cl)c3)nn2)C1 2325709737 URSGSZREIWMNIJ-INIZCTEOSA-N 430.339 3.507 0 50 IHAA COc1ccc(C)cc1-n1cc(C(=O)Nc2ccc(F)cc2-c2nnc(C)o2)ccc1=O 2325739410 VRMYIYKDXPVADE-UHFFFAOYSA-N 434.427 3.904 0 50 IHAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO[C@H]3CCCC[C@@H]13)C(=O)OC2 2325861613 VHAMARVTINNJHB-DJBUEEQBSA-N 443.540 3.722 0 50 IHAA CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(Oc2ccccc2)cc1 886836 ZIFJLIHTYDEKPE-UHFFFAOYSA-N 436.533 3.830 0 50 IHAA CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1OC 936918 PFAOYNHHIBDXGI-OAQYLSRUSA-N 434.500 3.625 0 50 IHAA COc1cc(/C=C(/NC(=O)c2ccc(Cl)cc2Cl)C(=O)O)cc(OC)c1OC 1169996 UKNBTVVBRSZZNS-MKMNVTDBSA-N 426.252 3.875 0 50 IHAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(O)c2)C(Cl)(Cl)Cl)cc1 1232175 GPKPFVQMVUFMPL-HNNXBMFYSA-N 448.759 3.814 0 50 IHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)n1 1407274 NFCBRBWENDOHLK-UHFFFAOYSA-N 448.957 3.970 0 50 IHAA O=C1c2ccc(Oc3ccc(NC(=O)C(F)(F)F)cc3)cc2C(=O)N1C[C@H]1CCCO1 9225149 AXEBAKNZHDNRKQ-OAHLLOKOSA-N 434.370 3.755 0 50 IHAA O=C(Nc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)c1ccccc1 10461760 PUDZCXWCEUTSBN-UHFFFAOYSA-N 429.476 3.664 0 50 IHAA CSc1ccc(CN2CCc3nnc(CCNC(=O)c4ccc(C)cc4C)n3CC2)cc1 11788418 HQGMUFAGGKYPMN-UHFFFAOYSA-N 449.624 3.648 0 50 IHAA CC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O 11982246 MLUJYWAWXAYCNH-RLWLMLJZSA-N 433.552 3.768 0 50 IHAA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)CSc1ccccn1 12242749 SBVISQTXLNYLKT-FPOVZHCZSA-N 445.544 3.866 0 50 IHAA O=C1CC[C@H](C(=O)N2CCC(Cn3ccnc3)CC2)CN1Cc1cccc(C(F)(F)F)c1 12306947 MGNOJWOYOBZEBD-IBGZPJMESA-N 448.489 3.579 0 50 IHAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1 12706939 XUMGPXSFRLQSTP-XVMYRHOCSA-N 445.519 3.812 0 50 IHAA Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCc1nc(-c3ccccc3)cs1)C2 14745961 IKQLHGBTJXHTBH-IBGZPJMESA-N 449.624 3.859 0 50 IHAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccccc4OC)n[nH]3)C2)cc1OC 15073424 RWMFDOLUYHKWES-KRWDZBQOSA-N 449.507 3.838 0 50 IHAA CCOC(=O)Cc1nc2n(c(=O)c1C(=O)OCC)-c1ccccc1Sc1ccccc1-2 39257728 NYINJBWXRVEFMV-UHFFFAOYSA-N 436.489 3.646 0 50 IHAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cc(OC)cc(OC)c4)C3)[nH]n2)cc1 169753912 GCGJEEBYDZXZEG-SFHVURJKSA-N 436.512 3.501 0 50 IHAA Cc1cc(C)cc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccccc2)c1 239402834 RFLOBBOLLYLZCN-FMWSTDPOSA-N 426.516 3.961 0 50 IHAA Cc1cc2n(n1)[C@H](C(F)(F)F)CCN2S(=O)(=O)c1ccc(OC(F)F)c(F)c1 328594145 UZXMTNSGIACXOZ-LBPRGKRZSA-N 429.342 3.634 0 50 IHAA CCc1nc2ccccc2n1C1CCN(C(=O)NC[C@H]2CCCN(c3ncccn3)C2)CC1 1875256096 KXKGJHBOXHYJQL-LJQANCHMSA-N 447.587 3.652 0 50 IHAA COC(=O)c1cnc(C)cc1N1CC[C@H](CNC(=O)[C@@H]2CCC[C@@]3(C2)CC3(F)F)[C@H](C)C1 1875338105 NTAZODDAVASBIB-CXIOKZBNSA-N 449.542 3.971 0 50 IHAA C=CC(=O)Nc1ccc(O)c(C(=O)N(C)[C@@H]2CCc3cc(Br)ccc3C2)c1 1875371820 MSKKQBFUUIYTFM-QGZVFWFLSA-N 429.314 3.909 0 50 IHAA COc1ccc([C@H](CC(=O)O)NC(=O)COc2ccc(Cl)cc2Cl)cc1OC 3626936 IWGUSSQNOHLFTD-AWEZNQCLSA-N 428.268 3.722 0 50 IHAA O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(-n3ccnc3)cc2)C1 11784784 HDRSAMGVLBMNFB-OFNKIYASSA-N 432.499 3.778 0 50 IHAA CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1ccccc1N(C)C 12319298 RAUNRTKRYRQWNQ-OAQYLSRUSA-N 440.607 3.808 0 50 IHAA O=C(NCCN1CCOCC1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 12376010 JPJVRAKEQHDKCV-UHFFFAOYSA-N 443.547 3.519 0 50 IHAA COc1ccc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)cc1OC 12583621 IULSMAQTJYXQNB-UHFFFAOYSA-N 442.556 3.894 0 50 IHAA COC(=O)c1ccc(-c2noc(CN3CCC[C@H](C(=O)CCc4ccccc4)C3)n2)cc1 14963728 KAGCAIYUVXRWTF-NRFANRHFSA-N 433.508 3.937 0 50 IHAA COc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1 14966874 GNEXXUUAYWCGPB-QHCPKHFHSA-N 449.595 3.672 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)Cc3ccc(SC)cc3)C2)CC1 15073129 SUOCSXPLHYQSAP-NRFANRHFSA-N 439.625 3.773 0 50 IHAA COc1cccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c1 55107727 YKKPQIQCKYUUCF-OAQYLSRUSA-N 439.585 3.785 0 50 IHAA COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1 65365911 DKFYYCMUUSALNK-UHFFFAOYSA-N 439.907 3.631 0 50 IHAA COc1cc(CN2CCN(Cc3cccc(C(F)(F)F)c3)C[C@H]2CCO)cc(OC)c1 104346874 YITPRGIYJDMQFV-HXUWFJFHSA-N 438.490 3.791 0 50 IHAA O=C(NC[C@H](NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccc2c(c1)OCCO2)C1[C@H]2CCCC[C@H]12 241776824 RSZXPNULHWQLHF-GXRAMVCVSA-N 438.568 3.604 0 50 IHAA O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247778774 ZLODGQSEXIHXBD-CZYKHXBRSA-N 428.419 3.817 0 50 IHAA C[C@]1(c2ccccc2)CC(=O)N(CCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C1=O 888105591 WHWFYYMZZVHRMB-HHHXNRCGSA-N 441.531 3.891 0 50 IHAA Cc1nc2c(C)cccc2cc1C(=O)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13 1857713901 WZZIKMHBZUUDNE-VRUMLPLGSA-N 427.504 3.766 0 50 IHAA COc1ccccc1OCc1nc([C@H]2CC[C@@H](OC)[C@H](N)C2)n(-c2ccc(F)cc2F)n1 1857721003 UWASVORZALVNDL-POZUXBRTSA-N 444.482 3.743 0 50 IHAA Cc1ccc(C[C@@H](CNC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)O)cc1 1875263051 DYEGKWMKIFEJJV-GOTSBHOMSA-N 430.504 3.526 0 50 IHAA Cc1cc(C(=O)Nc2cccc(CN3CC[C@H](O)C3)c2)c2c(C)nn(-c3ccccc3)c2n1 1875263722 YPYSPDRBLMLBNG-QFIPXVFZSA-N 441.535 3.856 0 50 IHAA COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1OC 862459 BJARLMZJVSGRAK-LJQANCHMSA-N 447.944 3.797 0 50 IHAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)OC)cc1Br 1171477 KAINLQWUDVSNLS-UHFFFAOYSA-N 437.315 3.761 0 50 IHAA COC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3)cc2)cc1 1199561 QEABJFBTTDFZRM-UHFFFAOYSA-N 432.432 3.764 0 50 IHAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 2105775 NESXMZAOHRXWFC-CYBMUJFWSA-N 425.437 3.984 0 50 IHAA biogenic Cc1ccc(-c2ccnc(-n3ncc(C(=O)NCCCc4ccncc4)c3C3CC3)n2)o1 12152167 QVLCODPLFHDVIL-UHFFFAOYSA-N 428.496 3.866 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OCCO)cc2)CC1 12725564 NSYLNKXOOHEMIS-UHFFFAOYSA-N 427.541 3.672 0 50 IHAA Cc1cc(C)n(CCNCc2cc(Cl)ccc2OC[C@@H](O)CN2CCCCCC2)n1 12759202 WLWCLGXYFLICLR-QFIPXVFZSA-N 435.012 3.559 0 50 IHAA Cc1ccccc1[C@]1(CC(=O)N(C)Cc2cccc3ncccc23)CC(=O)N(C2CC2)C1=O 14882568 KOSYMCWPFZRBTN-MHZLTWQESA-N 441.531 3.751 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)CCc2c(C)nn(C)c2C)C1 14967987 LNLLVGPPCAHSKR-XMMPIXPASA-N 429.536 3.523 0 50 IHAA COc1ccc(CCNC(=O)c2ccc(-c3cccs3)nc2N2CCN(C)CC2)cc1 20908239 HTITYVIXOGFVKW-UHFFFAOYSA-N 436.581 3.543 0 50 IHAA CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 20914816 AAADNUOJVXIGAF-MRXNPFEDSA-N 440.931 3.958 0 50 IHAA OCCNc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc12 29078382 OMVWOEUKGRDUDN-UHFFFAOYSA-N 439.563 3.946 0 50 IHAA CO[C@H]1C[C@H](c2nc(-c3cccnc3)c[nH]2)N(C(=O)CCCOc2ccc(F)cc2F)C1 170682976 UJWSFBBTPCUMGX-FXAWDEMLSA-N 442.466 3.898 0 50 IHAA CCOC(=O)[C@H]1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)[C@H]2c2ccccc2)C1 239339096 LRMBMBPGFKLKDE-RDPSFJRHSA-N 446.551 3.998 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCN3CCCCCC3)C(C)C)CC2)cc1 253419971 GMXZAAKHTBRPMU-UHFFFAOYSA-N 449.661 3.509 0 50 IHAA Cc1cc(O)cc(=O)n1CCCC(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2n1C 334160885 ODEZVKRZZZSYOR-JOCHJYFZSA-N 444.535 3.629 0 50 IHAA Cc1nn(C)cc1S(=O)(=O)N(C)[C@H](c1ccccc1)c1ccccc1Br 1464436905 XQKBBQQLTIJRFS-LJQANCHMSA-N 434.359 3.901 0 50 IHAA CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)c1C 1506424227 JVAYOEOMMVVGOV-AREMUKBSSA-N 436.600 3.997 0 50 IHAA COCCn1cc(S(=O)(=O)Nc2ccc(Oc3ccnc4ccccc34)c(F)c2)cn1 1875264625 SIDXMULWTPDCHH-UHFFFAOYSA-N 442.472 3.810 0 50 IHAA COC(=O)c1c(NC(=S)NCCc2cccc(Cl)c2)sc(C(=O)N(C)C)c1C 2851906 KPHQVUTWPUNSDN-UHFFFAOYSA-N 439.990 3.727 0 50 IHAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2ccc(F)cc2F)O3)cc1 12100250 KCXVOENMJREDKD-GOSISDBHSA-N 443.471 3.769 0 50 IHAA CC(C)Cn1cc(C(=O)N[C@H](C)Cc2ccsc2)c(=O)c(C(=O)N2CCCCC2)c1 12190805 MNPHRZBJVBTMFN-QGZVFWFLSA-N 429.586 3.553 0 50 IHAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)[C@@H]3CCCO3)cc12 15072632 ZQJNJEUJDJWLGC-NRFANRHFSA-N 439.512 3.619 0 50 IHAA CC[C@@H]1CN(CCC(=O)NCc2n[nH]c(-c3ccccc3)n2)Cc2ccc(Cl)cc2O1 20537535 WILSOSZTVMLSNU-LJQANCHMSA-N 439.947 3.805 0 50 IHAA CC[C@@H](C(=O)N[C@H](C)Cn1ccc(C(F)(F)F)n1)n1nc(C(F)(F)F)c2c1CCC2 20607654 LCZHATCMILARTQ-PWSUYJOCSA-N 437.388 3.762 0 50 IHAA O=C([C@@H]1C[C@@H](n2cnnn2)CN1Cc1cccc(Oc2ccccc2)c1)N1CCCCCC1 64640168 KMACJCYQCPPWOX-QPPBQGQZSA-N 446.555 3.684 0 50 IHAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1cccs1 100188954 KOHBOWIMKVJTCB-QHCPKHFHSA-N 445.588 3.783 0 50 IHAA Cn1cnnc1-c1cccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2ccccc2)c1 110620624 JBHFUCRGKZOQFJ-COPCDDAFSA-N 429.524 3.894 0 50 IHAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccc2c1ccn2Cc1ccccc1 206241180 WEBHMBGICHOJPQ-JOCHJYFZSA-N 438.487 3.769 0 50 IHAA C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@@]2(C)O 253380225 IUKLSMSEHKDIIP-XXODHCPKSA-N 431.661 3.678 0 50 IHAA biogenic COc1ccc(F)c2[nH]c(C(=O)Nc3ccc4c(ccn4CCN4CCOCC4)c3)cc12 475451049 XTPGHYFVZJPUKD-UHFFFAOYSA-N 436.487 3.855 0 50 IHAA COc1ccc(C2(C(=O)Nc3ccc(OC)c(C(=O)N(C)C)c3)CCCC2)cc1OC 952964984 RCSRSOADENLJIE-UHFFFAOYSA-N 426.513 3.865 0 50 IHAA CN1CCN([C@H]2CCN(Cc3ccccc3)C[C@H]2CCC(=O)Nc2ccc(F)cc2)CC1 1565511853 YWFKBWFLDDGLAY-RDGATRHJSA-N 438.591 3.683 0 50 IHAA CS(=O)(=O)Nc1ccc(-c2csc(Nc3ccc(Cn4cncn4)cc3)n2)cc1 2325899095 NQSOSDHCVFLRCZ-UHFFFAOYSA-N 426.527 3.565 0 50 IHAA COc1ccc(/C=C/C(=O)NC2CCC(NC(=O)/C=C/c3ccc(OC)cc3)CC2)cc1 671697 MZBNDXPBROLXNA-ZEELXFFVSA-N 434.536 3.974 0 50 IHAA COc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4Cl)NN32)cc1 958567 UREGWSMHHZNRHR-SFHVURJKSA-N 441.944 3.628 0 50 IHAA O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCc2ccccc2C1 1105193 CMXNNOJCJPCXBW-UHFFFAOYSA-N 426.582 3.815 0 50 IHAA COc1ccc(C(=O)N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)cc1OC 1114752 XSORVDYFGCTEAZ-GOSISDBHSA-N 428.794 3.858 0 50 IHAA CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2sc(C)c(C)c2c1=O 2376559 TYFXZEKAPYUSAW-UHFFFAOYSA-N 433.555 3.843 0 50 IHAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1 12052173 PNHWAENXUNNNLE-OAQYLSRUSA-N 444.583 3.683 0 50 IHAA CCc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)cc(C)n1Cc1cccs1 12152007 OBILSTQKLSKTJY-UHFFFAOYSA-N 439.556 3.930 0 50 IHAA O=C(c1cc(C2CC2)n[nH]1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12431177 PQGDVYUJCRLPNF-OAQYLSRUSA-N 440.563 3.960 0 50 IHAA CC[C@@H](NC(=O)C1CCN(C2CCN(Cc3cccc(C)n3)CC2)CC1)c1ccncc1 12434445 IHUPPXZGGBSHCN-RUZDIDTESA-N 435.616 3.729 0 50 IHAA O=C(C[C@@H]1C(=O)NCCN1Cc1cccc2ccccc12)NCCc1ccccc1Cl 12589854 JCRZSFOROVKOIF-HSZRJFAPSA-N 435.955 3.543 0 50 IHAA Cc1nn(C)c(C)c1CN[C@@H]1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1 15005024 KVNQEAJJDJVZBD-GOSISDBHSA-N 433.581 3.504 0 50 IHAA COc1ccc(CN2CCN(C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 20066049 WXIZYRMWFYFBOF-JOCHJYFZSA-N 429.564 3.982 0 50 IHAA O=C(CCn1ccc2ccc(Cl)cc21)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 169780171 KQGMSZKYPIKAKJ-IBGZPJMESA-N 436.899 3.880 0 50 IHAA CCN(CC)CCCN(CC)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 170607635 DARXTXBPQKBVRU-UHFFFAOYSA-N 437.650 3.834 0 50 IHAA CC(C)Cn1nc(CC(=O)N[C@@H](c2nc3ccccc3n2C)C(C)C)c2ccccc2c1=O 223217913 LKLQUQOKCFJKGH-XMMPIXPASA-N 445.567 3.995 0 50 IHAA CC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)c1 239308827 GZKUFCZDPHINBR-CSCWZEDUSA-N 426.472 3.699 0 50 IHAA COC(=O)C[C@H](c1ccc(O)cc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413439 DIYYNKVBTADWLS-OAQYLSRUSA-N 446.503 3.987 0 50 IHAA CC(C)CN1CCC[C@@]2(CCc3c(N(C)CCC(=O)N(C)C)nc(C(C)(C)C)nc32)C1 1875244355 RGKVXUBGILIZAA-RUZDIDTESA-N 429.653 3.624 0 50 IHAA Cc1nc(-c2cccc(CNC(=O)NC[C@@H](c3ccc(OC(C)C)cc3)N(C)C)c2)n[nH]1 2325728923 XEGFMTPCJGEPRR-QFIPXVFZSA-N 436.560 3.669 0 50 IHAA CCN(C(=O)c1cc(-c2ccc(O)cc2)c(C)nc1O)[C@@H]1CCN(c2ccccc2)C1=O 2325730273 WTDYPPQZGYGVJJ-JOCHJYFZSA-N 431.492 3.736 0 50 IHAA O=C(C[C@@H]1CCCC1(F)F)N=[S@@]1(=O)CCCN(C(=O)[C@H]2Cc3ccc(F)cc32)CC1 2332238887 PAUKKYKVCFRKOC-YSBVSIELSA-N 442.503 3.518 0 50 IHAA COC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)OC)c1C 996961 UTIIOPPLQNJDLD-UHFFFAOYSA-N 432.281 3.954 0 50 IHAA O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccccc1Cl 1149992 ZEMKSKRKSQISOI-UHFFFAOYSA-N 429.863 3.878 0 50 IHAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12158404 BYMWFIYWVLDLGV-UHFFFAOYSA-N 441.547 3.803 0 50 IHAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccccc3C)cnc2n1C[C@H]1CCCO1 14536739 WROVGXKUQMPKQR-LJQANCHMSA-N 436.512 3.881 0 50 IHAA Cc1c(O)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n(-c2ccccc2)c1=O 18007544 BLFQDKOZOKTDKB-UHFFFAOYSA-N 435.427 3.996 0 50 IHAA COc1cc(C(=O)NCc2cccc(NC(=O)c3ccco3)c2)cnc1Br 170606857 GNNLQKKLFQNMCT-UHFFFAOYSA-N 430.258 3.628 0 50 IHAA CC1=C[C@H]([C@@H]2CC(=O)N(c3ccccc3C)C2=O)C[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]12 229981973 JQRMVDOOOSTCBW-AZXNSQLWSA-N 442.515 3.955 0 50 IHAA Cn1cnc(-c2ccc(NC(=O)c3c(F)ccc(S(=O)(=O)C4CCCC4)c3F)cc2)n1 253418681 YYBJYBAKZMDQBO-UHFFFAOYSA-N 446.479 3.729 0 50 IHAA O=c1c2c(CO)c(-c3cccc(F)c3)nn2ccn1Cc1ccc(Br)cc1F 263616976 LKYCBJXVVCIPNB-UHFFFAOYSA-N 446.251 3.744 0 50 IHAA Cc1ccc(Cn2ccc(NC(=O)COc3ccc(I)cc3)n2)cc1 2726986 WOAGWGWOXMYQJO-UHFFFAOYSA-N 447.276 3.862 0 50 IHAA CCn1ncc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)c1C 2762448 KQSDEPRUFJHUPY-NTEUORMPSA-N 440.525 3.673 0 50 IHAA CCOc1ccc(N2CC3=C(C2=O)[C@@H](c2ccc(Br)cc2)NC(=O)N3C)cc1 9429920 LFAMDYKYMLWONJ-LJQANCHMSA-N 442.313 3.845 0 50 IHAA COc1ccccc1[C@H]1CCCN1C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C)C1=O 11788075 XGWBIGBGJWSESP-DVECYGJZSA-N 440.927 3.729 0 50 IHAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CCCC[C@H]1CO 12195576 PLXUAHIDXIJLSP-FQEVSTJZSA-N 443.551 3.682 0 50 IHAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3ccncc3)CC2)O1)c1cccc(C(F)(F)F)c1 14882033 HDAILLMNYAVDIJ-LJQANCHMSA-N 447.457 3.684 0 50 IHAA COc1ccc(OC)c(S(=O)(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)c1 14981568 SDPOYSZWUZEVCE-UHFFFAOYSA-N 446.569 3.832 0 50 IHAA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3ncnn3c2=O)cc1 16213036 SLUMTOOKYCXLDS-CIAFOILYSA-N 443.532 3.586 0 50 IHAA COc1cc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc(OC)c1OC 19636478 CIAILVDGGOHXKD-UHFFFAOYSA-N 442.541 3.856 0 50 IHAA COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4OC)C(=O)[C@]34CCCN14)CO2 23367317 PMLMISWJSGVNCD-NHZRIVAWSA-N 432.520 3.750 0 50 IHAA O=C(c1coc(CN2CCN(c3ccccc3F)CC2)n1)N1CCC[C@@H]1c1nccs1 55575282 PIWSCXOWOLRHRG-LJQANCHMSA-N 441.532 3.570 0 50 IHAA COc1ccc(CN2CCN(Cc3cccn3-c3ccccn3)C[C@H]2CCO)c(C)c1C 104345237 CYTCEHJHAJONCB-HSZRJFAPSA-N 434.584 3.567 0 50 IHAA Cc1c(C(=O)Nc2cc(F)c(I)c(F)c2)cnn1-c1ccccn1 109911929 IUTKCNJQPVVRMM-UHFFFAOYSA-N 440.191 3.711 0 50 IHAA O=C(c1cc(F)ccc1Cl)N1CC[C@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169778015 FQXAKZZFLOUYCA-HNNXBMFYSA-N 438.850 3.875 0 50 IHAA Cc1cc(S(=O)(=O)Nc2cc(Br)cc(C(=O)O)c2N)sc1Cl 253630095 BDPLIAWNKDOYIM-UHFFFAOYSA-N 425.713 3.554 0 50 IHAA Cc1cnc(C(=O)OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 780228744 ZDZBERUUNVGEEA-UHFFFAOYSA-N 443.547 3.789 0 50 IHAA C[C@H](NC(=O)c1ccc(Cn2cc(-c3cccc(C(=O)O)n3)nn2)cc1)c1cccc(F)c1 1875326125 BFHHMMWIWMYMIJ-HNNXBMFYSA-N 445.454 3.717 0 50 IHAA O=C(c1nc(N2CCOCC2)ncc1Cl)N1CCc2sccc2[C@H]1c1ccccc1 2325708508 BKJIEQDXUBPLNK-HXUWFJFHSA-N 440.956 3.816 0 50 IHAA C[C@@H]1Cc2cc(C(=O)N3CCC[S@](=O)(=NC(=O)c4cccc(Cl)c4)CC3)ccc2O1 2332238647 GULKRXJNAIAUMN-DHMKHTPVSA-N 446.956 3.818 0 50 IHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccccc2-c2ccccc2)cc1 2856866 RZXXVKUZARLSPQ-JOCHJYFZSA-N 434.517 3.980 0 50 IHAA Cc1cccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1C 2992581 AAGVDDQADUWQFP-UHFFFAOYSA-N 426.991 3.631 0 50 IHAA Cc1ccccc1OCC(=O)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1 8904454 RAAQSCOQDNTLRO-UHFFFAOYSA-N 429.948 3.971 0 50 IHAA Cc1ccc(C(=O)COC(=O)[C@H](NC(=O)c2ccc(Br)cc2)C(C)C)cc1 9057089 LRKMSIBNOHFJRO-LJQANCHMSA-N 432.314 3.938 0 50 IHAA Cc1noc(C)c1CC(=O)N(Cc1cc2cccc(C)c2nc1N(C)C)C[C@H]1CCCO1 11868294 WRRSIKZAXSJKKY-OAQYLSRUSA-N 436.556 3.964 0 50 IHAA CCC(=O)Nc1cc(C(=O)NCc2cnn(CC)c2)c2c(c1)nc(Cc1ccccc1)n2C 12161851 MKASGZPRSVEOQK-UHFFFAOYSA-N 444.539 3.659 0 50 IHAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)c2cc3c(nc2Cl)CCC3)CC1 12196268 FFPWRTVEBMELNC-KRWDZBQOSA-N 434.964 3.968 0 50 IHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2CCCO2)CC1 12281539 AGFJPJMGHFYIED-RTWAWAEBSA-N 426.582 3.849 0 50 IHAA COc1cc(CN(C)Cc2cc(C)no2)ccc1OC[C@H](O)CN(C)C1CCCCC1 12710452 CAVYOSBUPGKWCT-OAQYLSRUSA-N 431.577 3.628 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(CC[C@@H](C)c2ccc(C)o2)CC3)CC1 14888962 KMAWVUVNRLVUOA-WIYYLYMNSA-N 445.604 3.921 0 50 IHAA Cc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cnn1-c1nccc(-c2cccs2)n1 14977092 UUBNASKIWWPXTR-FXAWDEMLSA-N 436.585 3.694 0 50 IHAA COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1 39445063 WWMWWGCOHBQQFD-HNNXBMFYSA-N 426.941 3.678 0 50 IHAA O=C1C[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 86053453 NYMLSZLJZLIMED-HXRGIAOBSA-N 444.362 3.956 0 50 IHAA C[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100284819 PJJUWMMKBOAFBP-IDDQBOGZSA-N 448.906 3.705 0 50 IHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(F)cc2)cc1 101470629 WVXDJDMIWVEISM-PNLZDCPESA-N 446.544 3.725 0 50 IHAA C[C@@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2[nH]1 223232809 WQXTZFPFSJEBSX-CYBMUJFWSA-N 432.933 3.637 0 50 IHAA COc1cc(Cl)c(C)cc1NC(=O)CN(C)[C@H](CNC(=O)OC(C)(C)C)C1CC1 225408323 QPJJNNPUZFQNGN-QGZVFWFLSA-N 425.957 3.831 0 50 IHAA COC(=O)c1cn(C[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263588716 XQJSQAKYWWWQEX-LJQANCHMSA-N 442.475 3.785 0 50 IHAA O=C1C[C@@H](c2ccccc2)N(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)CCN1 302936588 AKJMVXSJWHJCIC-BJKOFHAPSA-N 440.499 3.844 0 50 IHAA COc1ccc(Cl)cc1CNC(=O)Cn1cc(-c2cccc(Br)c2)nn1 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COc1ccccc1C[C@@H](CNC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1)C(=O)O 170592155 CBGAEHOCZQJDSF-HNNXBMFYSA-N 447.413 3.573 0 50 IHAA CC(C)(C)C(=O)Nc1ccncc1C(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cn2)C1 170595206 MVYPPLVKFOEXJS-CQSZACIVSA-N 443.935 3.606 0 50 IHAA Cc1cc(I)ccc1NC(=O)NCCc1nc(-c2ccccc2)n[nH]1 170616960 WUGQKTGRSSUVTA-UHFFFAOYSA-N 447.280 3.749 0 50 IHAA Cc1ccc(C(=O)N2[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N[C@@H]3CCCC[C@H]32)cc1 239164920 NECZLXZYJJPSMS-NJDAHSKKSA-N 439.943 3.929 0 50 IHAA CCOC(=O)c1c[nH]nc1S(=O)(=O)N1Cc2cc(Cl)ccc2C[C@@H]1c1ccccc1 443356916 KGNLUZHUTKLNRV-LJQANCHMSA-N 445.928 3.728 0 50 IHAA O=C1C[C@@H](c2nc(-c3ccc(CN4CCOCC4)cc3)no2)CN1c1ccc2c(c1)CCC2 731804450 BHUBOLZJLCUNID-JOCHJYFZSA-N 444.535 3.578 0 50 IHAA O=C(c1oc2ccccc2c1COc1ccccc1Cl)N1CCN2C(=O)OC[C@@H]2C1 763884620 DLNJDIPMMRXLGN-AWEZNQCLSA-N 426.856 3.942 0 50 IHAA COc1ccc(C(=O)COC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)cc1OC 900369642 WERAYBJOVKRDII-UHFFFAOYSA-N 449.438 3.859 0 50 IHAA COc1cc(F)c([C@H](C)NC(=O)N[C@@H]2CCCN(c3cc(C)ccc3F)C2=O)cc1OC 1875259181 FOXICWUNZUONKM-KBXCAEBGSA-N 447.482 3.846 0 50 IHAA O=C([C@@H]1C[C@H]1F)N1C[C@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875360431 HTKWRXOVEXCTFR-DOOQXGAZSA-N 443.526 3.869 0 50 IHAA C[C@]1(c2cccc(F)c2)C[C@@H]1NC(=O)CSCC(=O)N[C@H]1C[C@]1(C)c1cccc(F)c1 2325737712 KGLVHYYMGGMFOP-UWXQAFAOSA-N 444.547 3.691 0 50 IHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 729165 HATDRLMQIGREGQ-SFHVURJKSA-N 431.876 3.632 0 50 IHAA CCc1ccc(CNc2nc(NCc3ccc(CC)cc3)n(S(=O)(=O)CC)n2)cc1 1067999 DJSXJDABEAQVAN-UHFFFAOYSA-N 427.574 3.825 0 50 IHAA CCc1cccc(C)c1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 1119376 SVFMDWFMVVLABM-UHFFFAOYSA-N 425.348 3.725 0 50 IHAA O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl 1244624 SILXTCBIXUXNEX-CVEARBPZSA-N 441.734 3.715 0 50 IHAA CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2 12048789 FJRSYODTNYVDJW-DEOSSOPVSA-N 440.975 3.689 0 50 IHAA CC1(C)CC(=O)c2sc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)nc2C1 12864575 RYRNJMPDDPSIRH-UHFFFAOYSA-N 429.517 3.928 0 50 IHAA Cn1cc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)cn1 14992170 YUVKOUUIOCXCOY-UHFFFAOYSA-N 446.595 3.996 0 50 IHAA COCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(Cl)c(Cl)c3)nc21 20605611 IYINITKXVMPFTN-UHFFFAOYSA-N 440.308 3.861 0 50 IHAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(C)c2OC)CN1Cc1cccc(Cl)c1 20905936 DKHQAJYIZNEMNM-SFTDATJTSA-N 445.991 3.534 0 50 IHAA CCN(CC)CCNCc1ccc(Br)cc1OCC(=O)NCc1ccccc1 22930252 OMGSZXGZGMREDC-UHFFFAOYSA-N 448.405 3.576 0 50 IHAA Cc1cc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(N2CCCCC2)n1 64799786 BFKCSALDVHDAMV-UHFFFAOYSA-N 433.478 3.757 0 50 IHAA COc1cc(CN2CCN(Cc3c[nH]nc3C3CCCCC3)C[C@@H]2CCO)cc(OC)c1 76835784 DKVNKSRAESPYQY-QFIPXVFZSA-N 442.604 3.543 0 50 IHAA COc1ccc(OC)c(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 248130968 KFBNDKHZJHBIAG-AYOGKIKTSA-N 444.487 3.514 0 50 IHAA CCn1cc(NC(=O)C2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)CC2)cn1 301437987 SQEKTYHEFWSGQG-UHFFFAOYSA-N 445.449 3.629 0 50 IHAA O=C(O)c1n[nH]cc1CN1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857688913 HFLLNJGBWOSYBF-OAQYLSRUSA-N 426.561 3.570 0 50 IHAA O=C(N[C@H]1CC(=O)N2CCCC[C@@H]12)c1cc(-c2ccccc2F)nc2onc(C3CC3)c12 2325702312 FGVVWBGMXPJNIO-OALUTQOASA-N 434.471 3.790 0 50 IHAA CN1CC2(CCN(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CC2)OC1=O 2325819148 WGLRFPARBWHFSS-UHFFFAOYSA-N 436.917 3.738 0 50 IHAA Cc1ccc(N2C(=O)CC[C@H](C(=O)N=c3[nH][nH]c4ncccc34)[C@@H]2c2cccs2)cc1 2325840263 VPXFUUWZSXCOCQ-OXJNMPFZSA-N 431.521 3.873 0 50 IHAA CCSC[C@@H](C)N(C)c1nnc(CC)n1CCc1ccc(OCC(F)(F)F)nc1 2325843002 PNYLLMQUNGMALY-CQSZACIVSA-N 431.528 3.997 0 50 IHAA C=CC(=O)N(C)c1ccc(C(=O)N2CCO[C@@H](c3ccc(F)c(Br)c3)C2)cc1 2325889633 AZSADZKMBRAMTO-LJQANCHMSA-N 447.304 3.951 0 50 IHAA O=C(NCCc1ccccc1C(F)(F)F)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12315178 JGJHNUUNLQKHKJ-GOSISDBHSA-N 436.449 3.985 0 50 IHAA CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(C(=O)CSc2ccccc2)C1 12449394 KGNOCNOYJKHJRY-HXUWFJFHSA-N 425.598 3.894 0 50 IHAA Cc1ccc(CNCc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)nc3ccc(Cl)cn23)cc1F 15041876 SQGOLGHVJYXPEI-IYBDPMFKSA-N 444.938 3.974 0 50 IHAA COc1ccc(NC(=O)N2CCN(c3ccc(Nc4ccc(C)cn4)nn3)CC2)c(C)c1 72139283 LRRIGOWIQRASSC-UHFFFAOYSA-N 433.516 3.595 0 50 IHAA CCCc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12 238881526 ANRNHWFSFUVGGK-HDJSIYSDSA-N 435.904 3.785 0 50 IHAA biogenic Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 239338873 LIZVVNFAFNWMLU-QBPKDAKJSA-N 438.311 3.672 0 50 IHAA COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccc(C)cc2)c1 245226319 QJZWTKQQZUCRIR-FMWSTDPOSA-N 442.515 3.661 0 50 IHAA COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc2c1OCCO2 253410722 NQOQQXLDUWDGDG-KRWDZBQOSA-N 432.428 3.844 0 50 IHAA biogenic CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 299785984 PDMDBAMGNFTONE-QGZVFWFLSA-N 436.585 3.791 0 50 IHAA O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 888105543 NUQZOAUVAAOIHE-QTPAZIJBSA-N 425.960 3.980 0 50 IHAA CC(C)c1ocnc1CNC(=O)c1ccc(Cn2cc(COc3cccc(O)c3)nn2)cc1 2325863701 UJDMINAVKQNTKY-UHFFFAOYSA-N 447.495 3.652 0 50 IHAA O=C(NCCc1ccccc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1 630894 WISCEJOBUFCTAT-UHFFFAOYSA-N 428.941 3.791 0 50 IHAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 671021 SMCCLDTULZVMMK-UHFFFAOYSA-N 429.325 3.795 0 50 IHAA CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)Nc3nnnn32)cc1OCC 936919 BXZFICRMLNUWLE-NRFANRHFSA-N 435.484 3.503 0 50 IHAA CCOC(=O)Cc1csc(NC(=O)COc2ccc(Cl)cc2Br)n1 1110266 FOEHXXDDGVUIQZ-UHFFFAOYSA-N 433.711 3.682 0 50 IHAA CCOC(=O)[C@H](CC(C)C)NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1 4772803 KSDXAESPAOYKPE-MEPUESOJSA-N 426.488 3.691 0 50 IHAA O=C([C@@H]1CCCO1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11783719 OJOYDBMMLQZIKI-NRFANRHFSA-N 437.471 3.914 0 50 IHAA COc1cccc(OC[C@H]2CCCN(C(=O)c3cn(Cc4ccc(Cl)cc4)nn3)C2)c1 12707701 NDAARTHTKACQTQ-SFHVURJKSA-N 440.931 3.920 0 50 IHAA CCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 16247263 MGURDHQOGTWIDU-UHFFFAOYSA-N 430.961 3.525 0 50 IHAA CC(C)CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19707491 QAIMCVIRFSQIHB-UHFFFAOYSA-N 427.574 3.995 0 50 IHAA 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(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 253499120 PBLXVDNSLUFVHF-RHMNLNENSA-N 446.628 3.944 0 50 IHAA biogenic COc1cc2c(c(OC[C@H](O)CNC(C)C)c1)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 254712982 LMFGSZBVOQSYSJ-GHTZIAJQSA-N 447.572 3.915 0 50 IHAA biogenic CCc1oc(C(=O)N2C[C@H](Cc3ccc4ccccc4n3)[C@@H](O)C2)cc1CN1CCCC1 1616083183 LBRITYXGKARLQD-CVDCTZTESA-N 433.552 3.662 0 50 IHAA O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2nc(O)c3c(-c4ccc(F)cc4)csc3n2)C1 1775973680 MSMOOBXEAYGLID-HOCLYGCPSA-N 448.523 3.984 0 50 IHAA O=C(N[C@@H](CNC(=O)[C@H]1CCCc2c[nH]nc21)c1ccc2ccccc2c1)c1cccnc1 1875360578 IXIROEVPHWXOEH-GOTSBHOMSA-N 439.519 3.665 0 50 IHAA COc1ccc(CCNC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC 783863 OLOIZRPPKQIDEP-UHFFFAOYSA-N 430.932 3.568 0 50 IHAA CN(C)C(=O)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 825909 AGZFVIIRGDFLJB-SECBINFHSA-N 436.508 3.671 0 50 IHAA COc1cccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(C)cc2)c1 1132099 HYLRACUWFPYJRL-UHFFFAOYSA-N 428.485 3.977 0 50 IHAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2OC)c1 1213261 DRQBTLDIEZHXAZ-RCCKNPSSSA-N 430.460 3.891 0 50 IHAA O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 2786339 NYKZURUXPYBMJA-UHFFFAOYSA-N 431.316 3.847 0 50 IHAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)c1 2876586 JQFAHAOAUZBRQG-ZDUSSCGKSA-N 443.338 3.998 0 50 IHAA COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 2982090 FGJQUZRYGJFKJJ-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 2982354 OAAFNQQKHDUINK-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA O=C(CCC1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1)NCc1ccc(F)cc1 11819774 VFNIBMHSYQQJJA-UHFFFAOYSA-N 434.515 3.960 0 50 IHAA COCc1ccc(C(=O)N2CCC[C@H](CCC(=O)Nc3cc(OC)cc(OC)c3)C2)o1 11878958 LJXKTQSJOFHHAD-MRXNPFEDSA-N 430.501 3.714 0 50 IHAA CN(Cc1ccc2nsnc2c1)Cc1ccccc1OC[C@@H](O)CN1CCCCC1 11879006 ABGWFNRSEHWNHW-FQEVSTJZSA-N 426.586 3.549 0 50 IHAA COc1ccc(-n2c(CNC(=O)c3ccccn3)nnc2SCc2ccccc2)cc1 11913532 VYOSWRGOAVLHKN-UHFFFAOYSA-N 431.521 3.893 0 50 IHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N(C)[C@@H](C)c2cccs2)c1=O 12217465 DGHNSFCTQATFPC-KRWDZBQOSA-N 437.565 3.735 0 50 IHAA CN1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)CC1 13574196 IBUSJDQPKCWIEP-UHFFFAOYSA-N 429.855 3.518 0 50 IHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)Cc1c(C)noc1C)C2 14881557 LCQQDZXUVZSDNN-GOSISDBHSA-N 434.492 3.716 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1ccccc1Cl)C[C@H](NCc1ccon1)CC3 15070424 OXWCWFOOQKQDIL-CQSZACIVSA-N 426.929 3.795 0 50 IHAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cn(C)nc2C)C4)cc1 15071866 HCMHGQPOKYYICT-IBGZPJMESA-N 433.581 3.504 0 50 IHAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 15919256 FNBGJIUQKAXVJY-UHFFFAOYSA-N 438.880 3.567 0 50 IHAA O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Br)CC1 19880244 LVUSRTXEIYQYNT-UHFFFAOYSA-N 429.767 3.609 0 50 IHAA CCC[C@@H]1CCc2nc(NC(=O)[C@@](C)(O)Cn3ccc4sccc4c3=O)sc2C1 225443596 JCRSPHFXJZBRLU-ASSNKEHSSA-N 431.583 3.814 0 50 IHAA O=C1N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 225579250 CELBTHLFXVNITK-ZOWXZIJZSA-N 449.248 3.615 0 50 IHAA CC(C)c1noc([C@H]2CCCCN2C(=O)CCSc2nnc(-c3ccncc3)o2)n1 952971008 BXADWWKOGJRIFJ-OAHLLOKOSA-N 428.518 3.874 0 50 IHAA O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N1CCO[C@@H](c2ccccc2)C1 952987118 RCNUAOWEDFKZLN-JOCHJYFZSA-N 436.577 3.898 0 50 IHAA O=C(c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)N1CCCc2n[nH]cc21 1875265399 QQCSMYCYTLKEOY-UHFFFAOYSA-N 446.532 3.634 0 50 IHAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)NCCc2ncn(C)n2)cc1 2049513406 PLFZZFSYAFZTMH-UHFFFAOYSA-N 441.491 3.687 0 50 IHAA Cc1csc(C[C@@H]2CCCN(C(=O)C(=O)N3CCC[C@H]3c3cc(F)ccc3F)C2)n1 2325818517 GSODUYYYJIWKIQ-KXBFYZLASA-N 433.524 3.875 0 50 IHAA O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N[C@@H](CO)[C@@H](O)c1ccccn1 2325860719 QONPWMRBSGWYJS-UGKGYDQZSA-N 446.334 3.885 0 50 IHAA O=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 11697506 YCLZQYFSDOBUNA-UHFFFAOYSA-N 428.418 3.596 0 50 IHAA Fc1ccc(N2CCN(Cc3ccc4c(c3)CN(C3CCOCC3)CCO4)CC2)cc1 11790182 KHUCCKQAXCYJHY-UHFFFAOYSA-N 425.548 3.521 0 50 IHAA CN1CCCC[C@@H]1C(=O)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 12247405 KFGIZQGJFRIANI-HSZRJFAPSA-N 431.584 3.864 0 50 IHAA COc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)cc1OC1CCN(C(C)C)CC1 12385253 OGLVTTUVAJVCRH-RUZDIDTESA-N 438.568 3.991 0 50 IHAA O=C(CC[C@H]1CCCN(c2ccc3ccccc3n2)C1)N1CCN(c2ccccn2)CC1 12596298 ULTUYGKTZCMTBN-OAQYLSRUSA-N 429.568 3.975 0 50 IHAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCC([C@H](O)Cc2ccccc2)CC1 12716987 HWSVNGRSPXVIAK-JOCHJYFZSA-N 442.922 3.575 0 50 IHAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCCCn4cccn4)CC3)cc2)cc1 12726649 ZFDALTLYFLHGCU-UHFFFAOYSA-N 447.583 3.722 0 50 IHAA O=C1C[C@H](C(=O)N2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc21 15008999 DSIXIIUANROHAJ-IBGZPJMESA-N 430.426 3.637 0 50 IHAA O=C(CN1CCN(Cc2c(Cl)cccc2Cl)CC1)Nc1ccc2nsnc2c1 22752195 ORNNJTVETUSCAP-UHFFFAOYSA-N 436.368 3.754 0 50 IHAA CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](F)[C@@H]1/C=C/[C@H](O)C1Cc2ccccc2C1 96032812 VABRORXFVJOSHQ-OXDHMAHTSA-N 429.576 3.906 0 50 IHAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2c(Cl)cccc2C(F)(F)F)C1 170635550 OEMLEGYPTDRGSL-SNVBAGLBSA-N 428.860 3.647 0 50 IHAA COc1cccc([C@@H](C)N[C@H](C)C(=O)NCCC2=CCN(C(=O)OC(C)(C)C)CC2)c1 225467127 HKEUMLVRKAYWLK-QZTJIDSGSA-N 431.577 3.808 0 50 IHAA COc1ccc(CNC(=O)c2ccc(OCc3cc(C)no3)c(Br)c2)nc1 444489132 INDSVQVZDNVNIJ-UHFFFAOYSA-N 432.274 3.658 0 50 IHAA Cc1ccc(-c2cc(C(=O)Oc3cccc(C(=O)NCC(N)=O)c3)c3ccccc3n2)cc1 780379219 VUGZMNMIWXZVKV-UHFFFAOYSA-N 439.471 3.645 0 50 IHAA O=C1CC[C@@H](CN(Cc2cccnc2)C(=O)c2cc(-c3cccnc3)nc3ccccc23)N1 1506420221 YSKYBRHODQYAHM-FQEVSTJZSA-N 437.503 3.613 0 50 IHAA O=C1CN(S(=O)(=O)CC2CCCC2)CCCOc2cccc(c2)CC[C@H]2CCCCN12 1857698821 JSSXBKLREOTLRB-JOCHJYFZSA-N 448.629 3.605 0 50 IHAA CC(C)[C@H](C)Nc1ccc(Cl)c(C(=O)N2CCCN(c3ncnc4[nH]cnc34)CC2)c1 1875255163 XTEJRTQATRILJN-HNNXBMFYSA-N 441.967 3.815 0 50 IHAA CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OCC)c1C 825506 ZUTZGTMDBHJEAI-UHFFFAOYSA-N 447.435 3.572 0 50 IHAA COc1ccc(CCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 877177 VPEDNYMVDDBRNE-UHFFFAOYSA-N 438.549 3.634 0 50 IHAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(I)c2)NC(=S)N1 1202831 QGGWJYWJFUVXSN-INIZCTEOSA-N 449.317 3.723 0 50 IHAA Cc1ccc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(N4CCN(C)CC4)cc2)C3)nc1 11840517 ZBYSWNSDNCTSRM-QHCPKHFHSA-N 442.563 3.542 0 50 IHAA CC1(C)[C@H]2CC=C(CCNC(=O)c3cc(COc4ccc(-n5cncn5)cc4)on3)[C@@H]1C2 12385260 FGCLXEIALJFHSR-UWJYYQICSA-N 433.512 3.947 0 50 IHAA COc1ccccc1N1C[C@@H]2C[C@@H](c3cnn(-c4ccc(F)cc4)c3)N3CCC[C@@]23C1=O 12570944 SJRICBAZYGSQOC-PZGSVQSZSA-N 432.499 3.962 0 50 IHAA COc1ccccc1CCN1CCC[C@H](CN(C)C(=O)c2cccc(-n3cccn3)c2)C1 12757298 TTWBRIJJYOULPG-OAQYLSRUSA-N 432.568 3.908 0 50 IHAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cc(F)cc(F)c3)n2)ccc1C 16648454 QNKFQDDDXVMXFA-CYBMUJFWSA-N 426.423 3.655 0 50 IHAA CC(C)c1ccc([C@H](NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)C(C)C)cc1 170613485 WTPRDCXICULYEX-JOCHJYFZSA-N 427.570 3.752 0 50 IHAA CC[C@H]1NC(=O)N(c2cccc(NC(=O)N3CCC(OCc4ccccc4)CC3)c2)C1=O 241470705 NXGILTZOHQNTHQ-OAQYLSRUSA-N 436.512 3.735 0 50 IHAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccnc4)[C@H]3C2=O)cc1 245324908 CGDNNSCPXPIDBQ-DNVJHFABSA-N 429.476 3.922 0 50 IHAA CN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCC[C@H]1S(C)(=O)=O 252672555 QFBODVHEBPEOMQ-LSDHHAIUSA-N 426.888 3.585 0 50 IHAA COC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@]13O[C@]12[C@H]1CC[C@H]3C1 257357908 QRYGICJJZANYBC-HPOIUXLRSA-N 434.681 3.997 0 50 IHAA COc1ccc([C@@H]2Cn3nnc(C(=O)Nc4ccc(C)cc4Br)c3CO2)cc1 263618781 VNGPAJBMDWWHDV-SFHVURJKSA-N 443.301 3.881 0 50 IHAA COc1ccc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)cc1O 1857526452 HRLSVWMYIRQVHO-UHFFFAOYSA-N 436.420 3.806 0 50 IHAA CN(C)c1cc(NCc2csc(CNC(=O)c3ccccc3)n2)nc(C(F)(F)F)n1 1875343688 RCUQYTIEMNPKEB-UHFFFAOYSA-N 436.463 3.560 0 50 IHAA O=C(NC[C@@H]1C[C@@]12CCOC2)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861487 RKGOVMKSVHQJPU-BKMJKUGQSA-N 439.519 3.698 0 50 IHAA COc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(OC)c2)cc1Br 881890 LOXCPMSLMHZHKO-UHFFFAOYSA-N 425.304 3.602 0 50 IHAA Cc1cc(Br)ccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 1175415 PXXWDDSTHKYWSI-OAHLLOKOSA-N 443.297 3.785 0 50 IHAA O=C(O)c1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1 2850412 LSTFKHGSLWUCCH-UHFFFAOYSA-N 436.489 3.779 0 50 IHAA Cc1cccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(F)cc4C)n3n2)c1 8601523 KGPDJSNEEBRRED-UHFFFAOYSA-N 430.530 3.735 0 50 IHAA Cc1nc(N2CCC[C@@H]2C(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)nc2ccccc12 11841482 CJIDCAXVMAMRCN-RPBOFIJWSA-N 444.579 3.749 0 50 IHAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)[C@H]3CC(=O)c4ccccc43)O2)CC1 12002743 SGAVVZLEKYUVKW-OFNKIYASSA-N 448.563 3.695 0 50 IHAA C[C@]1(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)NC(=O)N(Cc2ccsc2)C1=O 12042398 RSTDJSUCDATTSP-OAQYLSRUSA-N 449.935 3.904 0 50 IHAA COc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)N[C@H](CC(C)C)C(=O)O)cc1 12382157 CTGZBGWJJCSXLU-UMSHPIDHSA-N 444.915 3.735 0 50 IHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(CC[C@H](C)c2ccc(C)o2)CC3)CC1 14888964 KMAWVUVNRLVUOA-RXVVDRJESA-N 445.604 3.921 0 50 IHAA O=C(COc1ccccc1)Nn1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O 40397357 FBBALPARWBNPGT-UHFFFAOYSA-N 445.866 3.514 0 50 IHAA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 216314346 MZGVLPUBHKJFOJ-KIHHCIJBSA-N 435.483 3.757 0 50 IHAA Cc1cnc(NC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)s1 253388028 ZRIPNNJMPJMASP-HDJSIYSDSA-N 427.979 3.828 0 50 IHAA Cc1cc(C)n(CCNCc2cc3cc4c(cc3n(Cc3ccccn3)c2=O)CCC4)n1 299802598 ZPOYIXBKUDKYBU-UHFFFAOYSA-N 427.552 3.537 0 50 IHAA CCOC(=O)c1c[nH]nc1S(=O)(=O)N1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1 443356912 KGNLUZHUTKLNRV-IBGZPJMESA-N 445.928 3.728 0 50 IHAA Cc1ccc(Oc2ccccc2NC(=O)C(=O)N2CCC(Nc3cccnn3)CC2)cc1 494190253 ZKWIBQZVIOISTC-UHFFFAOYSA-N 431.496 3.619 0 50 IHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N(C)[C@H]3C[C@@H](C(N)=O)C3)c12 1462100134 OBCKKVWJDLRDRS-XBXGTLAGSA-N 432.402 3.553 0 50 IHAA CCCc1ccc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)o1 1857676317 FJORZSSCHXZXLC-QHCPKHFHSA-N 430.520 3.642 0 50 IHAA O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1C[C@H](O)[C@H](Cc2ccncc2)C1 1857712886 VVULIFDOMWRQAV-YKSBVNFPSA-N 442.494 3.749 0 50 IHAA CCNS(=O)(=O)c1ccc(C)c(C(=O)N[C@H](C)c2cn(C)c3cc(Cl)ccc23)c1 1875310484 RDILOLBFTRKYHQ-CQSZACIVSA-N 433.961 3.929 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCC(c3nc(Cc4cnc(C5CC5)o4)no3)CC2)cc1C 2325850248 RDGMJBMYEODWNY-UHFFFAOYSA-N 442.541 3.711 0 50 IHAA Cc1ncncc1C(=O)N[C@H](CNC(=O)c1ccc(CC2CC2)s1)C1CCCCC1 2325853290 KSWPOETXIPGHHK-HXUWFJFHSA-N 426.586 3.908 0 50 IHAA Cc1ccoc1C(=O)N=[S@@](C)(=O)C1CCN(C(=O)[C@@H](C)Sc2ccccc2)CC1 2332239064 VFPPPPFOZCHBMS-BCOMRZATSA-N 434.583 3.998 0 50 IHAA Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1C 1154124 GYTWMVOJMAZIGN-MRXNPFEDSA-N 430.298 3.845 0 50 IHAA O=C(Cc1ccccc1)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F 1213658 QOGLYQCECLFBGG-QGZVFWFLSA-N 427.220 3.879 0 50 IHAA Cc1cccc(C)c1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 3664832 XCYJVPKXCKAAMI-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA C[C@@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 6350068 KJXSCSFXAYSUQS-ZIAGYGMSSA-N 432.933 3.698 0 50 IHAA CSc1ccc(CC(=O)NC[C@@H]2CCC3(CCN(Cc4ccccn4)CC3)O2)cc1 11839661 BZVVTLZHRWQVLS-NRFANRHFSA-N 425.598 3.676 0 50 IHAA CO[C@@H](C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cccs2)C1)c1ccccc1 11881144 NIDAOQYUCVOKRG-JOCHJYFZSA-N 435.549 3.654 0 50 IHAA CCOc1ccc(CN2CCC[C@@H](N(C)CCc3ccc(OC)c(OC)c3)C2)cc1CO 19224427 XYUFAQHWQPANRN-HSZRJFAPSA-N 442.600 3.734 0 50 IHAA CCOc1ccc(OCc2ccc(-c3nnc(S)n3CCCN3CCOCC3)o2)cc1 20028596 BSVFKJPSKLSUAW-UHFFFAOYSA-N 444.557 3.527 0 50 IHAA CCOc1cc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)n2)ccc1OC 169758263 OXKUFQHOBLTYDI-LJQANCHMSA-N 437.431 3.813 0 50 IHAA Cn1c(NC(=O)c2cccc(NN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)nc2cc(Cl)ccc21 170607974 SROLHJMBUBDLNC-CALCHBBNSA-N 449.898 3.757 0 50 IHAA CC(C)NC(=O)c1ccc(NC(=O)c2csc(CCNC(=O)OC(C)(C)C)n2)cc1 170610253 RFHQHAQHQDXZSV-UHFFFAOYSA-N 432.546 3.601 0 50 IHAA O=C(O)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1[N+](=O)[O-] 170620206 XQHJFELMXZHIHL-QGZVFWFLSA-N 446.257 3.900 0 50 IHAA NC(=O)[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)c1cccc(Br)c1 252679554 ODRWANFPVPQWFE-SQWLQELKSA-N 441.247 3.914 0 50 IHAA CCn1c(C)cc2cc(NC(=O)C[C@H]3COc4ccc(C(=O)N(C)C)cc4N3C)ccc21 823582622 SESSEFHPNSJVQS-FQEVSTJZSA-N 434.540 3.897 0 50 IHAA O=C(Cc1cccnc1)N1CCC2(CC1)CN(Cc1cccc3ccccc13)C(=O)CCO2 1704314129 OYFAEQMXKKDMJB-UHFFFAOYSA-N 443.547 3.588 0 50 IHAA Cc1cccc(CN(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1 780504 UJTOWNNYPJVIJV-UHFFFAOYSA-N 432.929 3.749 0 50 IHAA C[C@H](CCN1CCc2nnc(CNC(=O)c3c(F)cccc3F)n2CC1)c1ccccc1 12035598 QSJPUVCYZIWTPI-QGZVFWFLSA-N 439.510 3.538 0 50 IHAA CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 12411150 HTVPFVSNIFRBPB-UHFFFAOYSA-N 442.313 3.543 0 50 IHAA biogenic,in-vitro CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(CCCc1ccccc1)CC2 14541282 ISOIFFHYPJLIGW-UHFFFAOYSA-N 432.568 3.681 0 50 IHAA Cc1cc(=O)c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(CC2CCCC2)n1C 14995527 FJVIRIYNGGQYLL-DEOSSOPVSA-N 447.623 3.742 0 50 IHAA CCN(C(=O)CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1COC2=O)c1cccc(C)c1 169758017 VVEPAMNQFMXHJE-OAQYLSRUSA-N 439.899 3.579 0 50 IHAA CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1=O 239339274 LXVPZKGPNXJKDD-MQNAVGNWSA-N 431.964 3.924 0 50 IHAA CCOC(=O)Cc1ncccc1C(=O)N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 248266988 FOTRXEOIMQUFEJ-GDNZZTSVSA-N 426.357 3.827 0 50 IHAA C[C@H]1c2ccccc2CCN1c1nnc(-c2nnc(O)c3ccccc23)n1C[C@H]1CCCO1 461181720 TZVTYYHGXVVZQM-FUHWJXTLSA-N 442.523 3.897 0 50 IHAA CN(CC(=O)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2)Cc1ccc(F)cc1 1857731939 VEKLZMZCYOBIAK-DHIUTWEWSA-N 426.532 3.531 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2C)cc1 655015 WZRVBWUGPSHGHJ-UHFFFAOYSA-N 438.505 3.866 0 50 IHAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1 880301 ZYDFLZLRRPWSOG-UHFFFAOYSA-N 427.551 3.946 0 50 IHAA COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C)cc2)cc1 890128 LNPQEXICHARHNP-QHCPKHFHSA-N 436.533 3.758 0 50 IHAA CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccc(F)cc3)C(C(=O)OC)=C2)cc1 1140924 HKEBTLPVKDGLQQ-UHFFFAOYSA-N 439.439 3.720 0 50 IHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC 1176867 GBNUBGSAQGALHM-HXUWFJFHSA-N 425.485 3.596 0 50 IHAA COc1cccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)c1OC 1194601 SWLFWLICAJTFIQ-UVTDQMKNSA-N 435.217 3.653 0 50 IHAA O=C(Cc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 1194944 HGOOAKCTPCAUCS-KRWDZBQOSA-N 427.220 3.879 0 50 IHAA CCCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1I 2817683 ZQYPGVYAEMENBG-VBKFSLOCSA-N 438.265 3.571 0 50 IHAA COc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccccc1 2988541 PCJMJFPOECHHHB-UHFFFAOYSA-N 436.599 3.538 0 50 IHAA COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1)[C@@H](C(=O)NCc1ccccc1)C2 9482375 TYFWEWXRNZDFBZ-JOCHJYFZSA-N 445.519 3.979 0 50 IHAA CC(C)NC(=O)C1CCN(C2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)CC1 12440641 PXERANPHYIPNIT-UHFFFAOYSA-N 431.646 3.858 0 50 IHAA CCC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 13154033 YLDDYSKNGPLWTF-SNVBAGLBSA-N 433.586 3.958 0 50 IHAA aggregator CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cccc(O)c1)CC2 14749635 YROWOMQFBWJVBI-UHFFFAOYSA-N 436.556 3.632 0 50 IHAA O=C(CCNS(=O)(=O)c1ccccc1)Nc1cccc(-c2cnc3ccccc3n2)c1 16447516 QSMJYUSRIQMURX-UHFFFAOYSA-N 432.505 3.604 0 50 IHAA Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1 16488215 YHBFGRQKSCMPPZ-UHFFFAOYSA-N 448.588 3.927 0 50 IHAA COc1ccc(CN(C)Cc2nccs2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 55152983 WCBCLKBNJJTPID-NRFANRHFSA-N 441.597 3.655 0 50 IHAA C[C@@H](OC(=O)/C=C(/c1ccc(Cl)cc1)C(F)(F)F)C(=O)NCCc1ccncc1 225857744 PXXCIZISDUKQGD-KAECEXQPSA-N 426.822 3.971 0 50 IHAA CC(C)(C)c1ccc(C[S@](=O)[C@@H]2CCCC[C@H]2OC(=O)CCN2CCOCC2)cc1 248156593 DSUICHSCVSACPM-WOGZVKCMSA-N 435.630 3.810 0 50 IHAA O=C(N[C@@H]1CC(=O)N([C@@H]2C[C@H]2c2ccccc2)C1)c1ccc(-c2noc(C(F)F)n2)cc1 499867196 ZQZRVNQWCWAWCK-FGTMMUONSA-N 438.434 3.561 0 50 IHAA O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12 1777699113 ORQGHAJIWGGFJK-UHFFFAOYSA-N 425.413 3.762 0 50 IHAA Cc1c(C)c2cc(O)c3c(c2oc1=O)[C@H](c1cc2cccc4c2n(c1=O)CCC4)CC(=O)O3 1857526449 HPFNVNMIGVHVDI-KRWDZBQOSA-N 443.455 3.818 0 50 IHAA COc1ccc(CN2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)cc1O 1857702910 TWZCECXIVODUNL-JOCHJYFZSA-N 438.568 3.999 0 50 IHAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(=N)N(c3ccc(OCC)cc3)C2=O)cc1 1857799372 ZDKSDGGSZVWACZ-SFHVURJKSA-N 441.509 3.674 0 50 IHAA Cn1cc(C(=O)OCc2cncn2Cc2ccccc2)c(-c2ccc3c(c2)OCCCO3)n1 1875265301 AAIFDDXVSFUTIW-UHFFFAOYSA-N 444.491 3.850 0 50 IHAA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2081068366 OTNAVSJAMNLXPF-UTHKHBGESA-N 432.557 3.744 0 50 IHAA NC(=O)c1ccccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 1132349 BJCIPLXKPRTNBI-UHFFFAOYSA-N 428.311 3.828 0 50 IHAA 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COc1cccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)c1 239173945 OZCJJVZTRAHVEG-BSZKWMGISA-N 429.472 3.514 0 50 IHAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 1772492390 CBYHGQGAYKULBL-USUFHLAHSA-N 435.483 3.644 0 50 IHAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 2325869965 DJVNDQDCOCRWMY-UHFFFAOYSA-N 443.569 3.981 0 50 IHAA COC(=O)c1c(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCC2 943811 JYZUFAKHPUVLMC-INIZCTEOSA-N 440.521 3.673 0 50 IHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)cc1 1019117 AZXDOTYIYKFMCC-UHFFFAOYSA-N 439.324 3.997 0 50 IHAA Cc1nn(C)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1Cl 2776954 ONTJRBSRQITDKI-GFCCVEGCSA-N 447.992 3.997 0 50 IHAA O=C(Nc1ncn(Cc2cccc(F)c2)n1)c1ccn(COc2ccc(Cl)cc2)n1 2786727 VGWVIIDRKKKUSC-UHFFFAOYSA-N 426.839 3.604 0 50 IHAA O=C(NCCN1CC[C@@H](c2ccccc2)C1)c1cc(COc2c(F)cccc2F)on1 12372878 JNPLFWUUTSBIMC-QGZVFWFLSA-N 427.451 3.751 0 50 IHAA COCC1CCN(Cc2ccc(OC[C@@H](O)CN3CCCCCCC3)c(OC)c2)CC1 12387136 USVOPFRUDFYODP-QHCPKHFHSA-N 434.621 3.559 0 50 IHAA COC[C@H]1Cc2cc(OC)c3c(c2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC)OCO3 14514479 LBJCUHLNHSKZBW-LZJOCLMNSA-N 430.497 3.654 0 50 IHAA biogenic,in-vitro CC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)c2cccc(-c3ccco3)c2)CC1=O 14536546 NFBCLMWUIMXCEY-HSZRJFAPSA-N 447.535 3.867 0 50 IHAA O=C1CC[C@@](CCC(=O)N2CCC([C@H](O)c3cccs3)CC2)(Cc2ccccc2)N1 14981165 HDRNBLWUXIYFER-BJKOFHAPSA-N 426.582 3.692 0 50 IHAA COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N1CCC(c3nc4ccccc4o3)CC1)C2 15004011 PRIDTNGVOJJUKN-QGZVFWFLSA-N 435.524 3.826 0 50 IHAA CCOc1ccc(-c2nc3s/c(=C/c4cccc(Br)c4)c(=O)n3n2)cc1 16700019 QTFJTJFBEOYLEW-LFIBNONCSA-N 428.311 3.527 0 50 IHAA COc1ccc(Cl)cc1C(=O)[C@H]1CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 20860689 YSEJPAZSUAVCGF-KRWDZBQOSA-N 427.932 3.973 0 50 IHAA O=C(NCCCn1ccnc1)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 101294045 YSSHHCWKAKAHJL-IAGOWNOFSA-N 436.413 3.699 0 50 IHAA COC(=O)c1cn([C@@H]2CCCC[C@H]2OC(=O)Cc2csc(-c3cccc(F)c3)n2)nn1 225857024 FIBOSYMKZCNPBI-QZTJIDSGSA-N 444.488 3.597 0 50 IHAA CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309788 GJZVOTCXZHCVEC-WTGUMLROSA-N 426.394 3.810 0 50 IHAA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 248157854 MZGVLPUBHKJFOJ-LWSSLDFYSA-N 435.483 3.757 0 50 IHAA COc1ccc(-c2oc3cc(C)n([C@H](CCSC)C(=O)O)c(=O)c3c2CC(=O)O)cc1 1857526775 XQCPGXNELKXIHU-MRXNPFEDSA-N 445.493 3.584 0 50 IHAA C[C@H](Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1 634919 MJFCAKYNLHDGAY-AWEZNQCLSA-N 440.956 3.989 0 50 IHAA COc1cc(C=O)cc(I)c1OCC(=O)Nc1cc(C)cc(C)c1 2869090 ZZUZRIPHDJHKHS-UHFFFAOYSA-N 439.249 3.747 0 50 IHAA O=C(c1ccc2c3c(cccc13)CC2)[C@@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)C1 11661507 WQVKSPWPTUNUMT-LJQANCHMSA-N 437.499 3.681 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 11843226 AGEOEANSJWTEIN-DEOSSOPVSA-N 427.472 3.966 0 50 IHAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1 11874880 QFYYTQXZEHJPLO-YZGWKJHDSA-N 438.568 3.807 0 50 IHAA COC(=O)c1cc(CNC(=O)c2cccc(F)c2)cc(NC(=O)c2ccccc2OC)c1 11996190 RRVSKCORESMWNJ-UHFFFAOYSA-N 436.439 3.803 0 50 IHAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)o1 12200655 VZOLBBZQSUFHAJ-FQEVSTJZSA-N 438.524 3.727 0 50 IHAA CN1CCC(N2CCC(Oc3cccc(C(=O)NCc4cccc(F)c4)c3)CC2)CC1 12465684 CFSNIRJFSYQSSO-UHFFFAOYSA-N 425.548 3.693 0 50 IHAA Clc1ccc(Cn2ncc3c(N4CCN(c5ccccn5)CC4)ncnc32)c(Cl)c1 13765040 GSPHIBBCGRUPRR-UHFFFAOYSA-N 440.338 3.903 0 50 IHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14741974 XVUSNRDQHDOJAJ-UHFFFAOYSA-N 446.551 3.995 0 50 IHAA COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)COc3ccccc3)C2)cc(OC)c1 15074587 NQAIBWMBECNDAC-SFHVURJKSA-N 426.513 3.740 0 50 IHAA Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 20920451 OSKAJKHYWOEPOE-LJQANCHMSA-N 437.565 3.572 0 50 IHAA COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCc3cccc(F)c3)C2)CC1 55132975 VGQKSMIURLIOEX-QFIPXVFZSA-N 425.548 3.580 0 50 IHAA Cc1nnc(SCC(=O)N(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)o1 67643381 FTIDDXVCMQSOGY-FQEVSTJZSA-N 443.617 3.939 0 50 IHAA CN(Cc1nc(-c2ccco2)no1)[C@@H]1CCCC[C@H]1N(C)Cc1nc(-c2ccco2)no1 252512673 UKXAOQPVDFDUKY-HZPDHXFCSA-N 438.488 3.848 0 50 IHAA COCCn1ccc2c(OCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cccc21 263588450 UHTCBJIFALUOAL-UHFFFAOYSA-N 442.943 3.830 0 50 IHAA C[C@H](Oc1ccc(F)c(F)c1)C(=O)NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F 735223606 TXPFYZYUSJGYHI-QMMMGPOBSA-N 443.777 3.909 0 50 IHAA COc1ccc([C@@H](C)NC[C@H](O)COc2ccc3c(c2)OCO3)cc1CN1CCCCC1 775380605 YVRICOIOXIRQDR-NQIIRXRSSA-N 442.556 3.500 0 50 IHAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3cccc(O)c3)nc2-c2ccc(O)c(OC)c2)o1 1857526664 RECAIZOXMZDZHW-UHFFFAOYSA-N 436.420 3.636 0 50 IHAA COc1ccc(/C=C/C(=O)N2C[C@@H](C)N(C(=O)/C=C/c3ccc(OC)cc3)C[C@H]2C)cc1 669742 QCJLCFDQRHLDBA-OFPFXIHBSA-N 434.536 3.878 0 50 IHAA CCN(C(=S)NC(=O)c1ccc(OC)c(I)c1)c1ccccc1 676673 HFGASMOSBUINKV-UHFFFAOYSA-N 440.306 3.841 0 50 IHAA COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 758761 QRHOUMJWSIHSMR-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(C)cc2)cc1 1150566 QCDRKYPIVOUFLJ-UHFFFAOYSA-N 438.549 3.858 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(OCc2ccccc2)cc1 2885156 CQXXRPVVCKATOY-UHFFFAOYSA-N 446.475 3.949 0 50 IHAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)COc2ccccc2)CC1 12459595 FDXGECPDSSHSAO-UHFFFAOYSA-N 449.511 3.778 0 50 IHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN([C@H](C)CSC)CC3)cc1 14752581 LXBMMYBYDKTINB-LJQANCHMSA-N 447.645 3.744 0 50 IHAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CN2CCOCC2)cc1 15226376 UKKQDSSLSJKZQN-UHFFFAOYSA-N 429.520 3.701 0 50 IHAA CCOC(=O)c1c(NC(=O)[C@H]2CCCO2)sc(C(=O)Nc2ccccc2OC)c1C 16400380 BJKJKXHRRVLZJF-OAHLLOKOSA-N 432.498 3.612 0 50 IHAA CCc1cccc(NC(=O)CN2CCN(Cc3cc(=O)oc4ccc(CC)cc34)CC2)c1 20213307 PPYUHTOKNUTDRQ-UHFFFAOYSA-N 433.552 3.674 0 50 IHAA CNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1 32586991 DBCUCQOXXVEVCN-MOPGFXCFSA-N 425.882 3.838 0 50 IHAA COCCn1ccc(NC(=O)Nc2cc(-c3cc(Br)ccc3Cl)[nH]n2)n1 170617001 CNWCMYQNJOOFLW-UHFFFAOYSA-N 439.701 3.980 0 50 IHAA BrC1(Br)[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7[C@@H]([C@@H]8[C@H]9[C@@H]7[C@@H]7[C@H]6[C@@H]4[C@H]4[C@@H]3[C@@H]([C@@H]9[C@H]74)[C@@H]81)[C@@H]52 257355477 AWVPYONKPCQVSR-QEDVKVFPSA-N 432.199 3.946 0 50 IHAA O=C1C[C@@H](C(=O)N2CCC[C@H](NC(=O)c3ccc4ccccc4c3)C2)c2ccc(F)cc2N1 446617246 KGUHPJXDCCRRIJ-RBBKRZOGSA-N 445.494 3.826 0 50 IHAA O=C1N[C@]2(CCCCc3ccccc32)C(=O)N1CN1C[C@H](c2ccccc2)[C@@H]2COCC[C@H]21 795698902 PZCNRVWQJKXSBH-WWUAOZGZSA-N 445.563 3.622 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3cccc(-c4cn[nH]c4)c3)CC1)OCC2 1704345021 SQQVNTBTWMZNFE-UHFFFAOYSA-N 433.508 3.798 0 50 IHAA Cc1ccc(CNC(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C)c(N2CCCC2)c1 2325723204 KSXFLLCWRXYMHE-UHFFFAOYSA-N 430.570 3.716 0 50 IHAA CN(CCCCN(C)[C@H]1CCc2ccccc2NC1=O)[C@H]1CCc2ccccc2NC1=O 2325742982 JBINJVOJPNIRNB-ZEQRLZLVSA-N 434.584 3.537 0 50 IHAA NC(=O)[C@H](NC(=O)c1ccccc1-n1cc([C@H]2CC3CCC2CC3)nn1)c1ccc(F)cc1 2325851101 PMFUJOCCOOIBSW-UVLHFKGJSA-N 447.514 3.657 0 50 IHAA CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 721688 AXYVJHRGKWXYKQ-QFIPXVFZSA-N 442.471 3.709 0 50 IHAA O=C(CCCN1C(=O)c2ccccc2C1=O)NC(=O)NC(c1ccccc1)c1ccccc1 2364305 KEYIMXNZZVMIPT-UHFFFAOYSA-N 441.487 3.678 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccs1 8425009 MJUWUIAGAQUSGK-QIPHDZALSA-N 444.965 3.513 0 50 IHAA CCC[C@@]1(C2CCN(Cc3cccc(Cl)c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11784130 HNDXLQXIBJGLQU-OFNKIYASSA-N 433.980 3.822 0 50 IHAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCC(CCN(C)C)CC4)c3C3CC3)n2)o1 11815917 YBJBUNILHLOBQE-UHFFFAOYSA-N 448.571 3.912 0 50 IHAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ncccn4)c3O2)c(OC)c1 11970910 PNFNMIOPHGHUMG-INIZCTEOSA-N 425.872 3.548 0 50 IHAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccccn1)C2 12079518 MEYHZHZJZHLGBH-OYHNWAKOSA-N 435.549 3.695 0 50 IHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cccc4c3OCO4)C2)c(OC)c1 12596518 WFKXOHIQEZSPSB-GOSISDBHSA-N 440.540 3.741 0 50 IHAA Cc1c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n(-c2ccccc2)n1C 13496985 DYILJZROQOIFLX-UHFFFAOYSA-N 441.988 3.657 0 50 IHAA CCCCCOc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1OCC 17201536 GVHYDBKCJRNCLQ-ZHZULCJRSA-N 436.537 3.728 0 50 IHAA c1nc(NC[C@@H]2CCCO2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4 19707658 USERLBRSKMLPFD-AWEZNQCLSA-N 425.558 3.546 0 50 IHAA COc1cccc2c(=O)c(C)c(C(=O)N3CCC[C@@H](CN(C)C(=O)OC(C)(C)C)C3)[nH]c12 225615566 CWFRQBLZCAQINQ-INIZCTEOSA-N 443.544 3.564 0 50 IHAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4nsnc4c2)CCO3)C1 299780996 CYIDGGDCJWOZCD-FQEVSTJZSA-N 438.597 3.944 0 50 IHAA COC(=O)[C@](C)(c1ccccn1)N(C)C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 1875256726 HPDCEUPJZDBXBJ-NRFANRHFSA-N 446.429 3.755 0 50 IHAA Cc1ncoc1C(=O)NC[C@H](NC(=O)c1cncc2[nH]ccc12)c1ccc2ccccc2c1 1875361199 PYZRWUXBUNRZBX-NRFANRHFSA-N 439.475 3.914 0 50 IHAA Cc1cc(CN2CCN(Cc3sccc3Br)CC2)ccc1-n1cncn1 2325719918 IKTOIEMIQCUADV-UHFFFAOYSA-N 432.391 3.718 0 50 IHAA COc1ccc([C@H](C)Nc2cccc(Cn3ccccc3=O)c2)cc1CN1CCOCC1 2325726988 BSRZXQWXIUCNQH-FQEVSTJZSA-N 433.552 3.911 0 50 IHAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 1172611 LQWYEXCCDMWGMB-UHFFFAOYSA-N 443.503 3.673 0 50 IHAA CCN1C(=O)/C(=C\c2cnn(CC)c2)N=C1SCC(=O)Nc1cccc2ccccc12 2783417 MGVKAIXLGGFPHY-UDWIEESQSA-N 433.537 3.987 0 50 IHAA Cc1cccc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)c1 14732722 GYPAPMCWRYRZKN-UHFFFAOYSA-N 449.580 3.529 0 50 IHAA CSc1ncc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)cn1 14979610 YUXLZDIWONTMRY-UHFFFAOYSA-N 449.580 3.567 0 50 IHAA O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@H](N1CCOCC1)CC3 14990783 CZPIXPQZQJBNBO-MRXNPFEDSA-N 437.590 3.911 0 50 IHAA CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccnc1Cl 17098670 GZIHFJIZXREVMA-UHFFFAOYSA-N 433.921 3.665 0 50 IHAA CCN1CCN([C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)CC1 23362855 OOALFNPMKWOMIM-HXUWFJFHSA-N 436.625 3.586 0 50 IHAA CCc1nn2c(ncc3c(=O)n(NC(=O)c4ccncc4)ccc32)c1-c1ccc(Cl)cc1 40397515 BOBSLBUNYSAEPE-UHFFFAOYSA-N 444.882 3.706 0 50 IHAA O=C(N/C(=C/C=C\c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1 101065392 DLUJQPACKBLSCO-HAOHWQEVSA-N 441.325 3.635 0 50 IHAA CCc1cc(Br)cc(CC)c1NC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101464600 PCLVTRBPFFYJPV-ILRDRHFLSA-N 447.373 3.934 0 50 IHAA C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1 221952116 WZKLIHBSKBPVAA-KJYPIDOJSA-N 446.975 3.971 0 50 IHAA CNC(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 499536083 HHZHWNNWPHWPEZ-QGZVFWFLSA-N 449.551 3.916 0 50 IHAA C[C@@H](NC(=O)c1cccc(OCC(=O)N2CCCCC2)c1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 828172336 DYGJPSJWJCPDPX-YYHHMYROSA-N 440.584 3.528 0 50 IHAA COc1cc(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)ccc1OCc1cccc(F)c1 1529195894 PMOILZSPNIFUSP-NOZRDPDXSA-N 442.531 3.784 0 50 IHAA CC(C)Cn1ccc2c(C(=O)N[C@H](C(=O)N3CCC[C@H](C)C3)c3cnn(C)c3)cccc21 1875391825 ROXKKNDROHHDDC-MBSDFSHPSA-N 435.572 3.760 0 50 IHAA CCOc1cc(C)ccc1OCc1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C 1063853 ZDHAOENXXPSZFK-UHFFFAOYSA-N 437.525 3.630 0 50 IHAA COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@@H]3OCCc4ccccc43)cc2)cc1OC 1118561 NUGGDDVWKXSTGD-DEOSSOPVSA-N 446.503 4.000 0 50 IHAA CC(C)(C)OC(=O)NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2569792 LIWKOFAHRLBNMG-HXUWFJFHSA-N 440.496 3.893 0 50 IHAA biogenic Cn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccc(Br)cc1 2861327 RMBYXYGWJSFZQU-UHFFFAOYSA-N 447.314 3.674 0 50 IHAA COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(C)=O)CC1 2881474 KQUQDZSTAKVWKX-UHFFFAOYSA-N 446.345 3.687 0 50 IHAA CN1CCC[C@H](C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3Cl)CC2)C1 11816411 QEMRMHSYTPMXOA-INIZCTEOSA-N 444.967 3.686 0 50 IHAA Cc1nc(NC(=O)c2cc(-c3cnn(C)c3C)no2)sc1-n1ccc(C(F)(F)F)n1 13641833 OPIYJFLOQYZYMA-UHFFFAOYSA-N 437.407 3.605 0 50 IHAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CCN2CCCO2)CC1 15068295 DXLGQZRAZYVYEO-UHFFFAOYSA-N 436.600 3.658 0 50 IHAA COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 17100259 DAWPUDBSOLAEMD-WDEREUQCSA-N 436.511 3.678 0 50 IHAA COc1ccc2cc(CN[C@H](C)c3n[nH]c(O)n3)c(-c3ccc(OC)c(OC)c3)nc2c1 19799567 PTZQRJCYUZIONR-CYBMUJFWSA-N 435.484 3.602 0 50 IHAA CNC(=O)[C@@H]1C[C@@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1ccccc1 23362476 DHIGFOJAUUCUCU-RSXGOPAZSA-N 429.564 3.744 0 50 IHAA Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239434065 YYCNDNTZYYMKCN-ZORPKWTQSA-N 426.516 3.598 0 50 IHAA O=S(=O)(c1cccc2ncccc12)N(C[C@@H]1CCCO1)c1ccc(Br)cn1 408518419 GMTSWTAQVCVEEA-HNNXBMFYSA-N 448.342 3.767 0 50 IHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2cccc(Cl)c2)CCCN1 1875242440 TVADAOZBDRRLLT-OAQYLSRUSA-N 427.976 3.732 0 50 IHAA CCN1CCN(c2ccc(-c3nc(-c4ccc(-n5nc(C)cc5C)cn4)no3)cc2F)CC1 2325814548 OICWRFJEJMPRAQ-UHFFFAOYSA-N 447.518 3.882 0 50 IHAA COc1cccc(C2=NN(C(=O)c3cccc(Br)c3)[C@@](O)(C(F)(F)F)C2)c1 1214799 KBMQLBIFPDEPEX-KRWDZBQOSA-N 443.219 3.959 0 50 IHAA O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc3ccccc3c2)CC1 1456051 VNOLSCZTJDGXFT-UHFFFAOYSA-N 438.911 3.622 0 50 IHAA COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3ccccn3)c2N1 9060613 XQQPPTYTLWMPJX-SJLPKXTDSA-N 431.418 3.877 0 50 IHAA COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3cccnc3)C2)cc(OC)c1 11936986 NDFYAUAJISXFNT-LJQANCHMSA-N 425.529 3.689 0 50 IHAA CC[C@@H](NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)c1ccc(F)cc1 12074866 IBTHYNZWFWQTCG-HXUWFJFHSA-N 434.533 3.510 0 50 IHAA COc1cccc(CC2=NO[C@H](C(=O)N3CCC[C@@H](COc4ccc(F)cc4)C3)C2)c1 12099337 HKOAFLWBDPITQA-JPYJTQIMSA-N 426.488 3.839 0 50 IHAA O=C(c1sccc1Cl)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1 14539456 KQQYOCOORNVUFL-SFHVURJKSA-N 447.988 3.999 0 50 IHAA CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cccc(OC)c1OC)C2 14754841 BWRVWERLCQQRFY-IBGZPJMESA-N 440.588 3.584 0 50 IHAA COc1cccc(CN(C)C(=O)c2cn(C3CCCCC3)cc(C(=O)NC3CC3)c2=O)c1 14980648 XUWCDPUFPYDIJI-UHFFFAOYSA-N 437.540 3.527 0 50 IHAA CN(Cc1ccc(F)cc1)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 15006645 HATLAKJMLVYRSN-FQEVSTJZSA-N 427.549 3.916 0 50 IHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(Cl)cc1Cl 22258727 DVFFIIQOYHQMCU-UHFFFAOYSA-N 445.324 3.974 0 50 IHAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCN(c2ccccc2)C(=O)C1 55119463 IUEUVTQWAWJTPF-UHFFFAOYSA-N 425.872 3.881 0 50 IHAA O=C(CN1CCCCCC1)Nc1ccc(NC(=O)c2cccc(Cn3ccnc3)c2)cc1 499996964 OUIKKNBQWRJPSN-UHFFFAOYSA-N 431.540 3.998 0 50 IHAA Cc1cc(C(=O)NC[C@H](c2ccccc2)N2CCc3sccc3C2)n2nc(C)cc2n1 917170972 KAAUWSDTSTZMAN-OAQYLSRUSA-N 431.565 3.937 0 50 IHAA Cc1cc(C(=O)N2CCC[C@H]([C@H]3C[C@H](N)CCO3)C2)nn1-c1ccc(Cl)cc1Cl 1775988796 IZXSUURWSZMAFV-YYFZDKIDSA-N 437.371 3.846 0 50 IHAA O=C(N[C@@H](CN1Cc2ccccc2C1)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857783185 XDGFZESVLKSGGO-DEOSSOPVSA-N 428.488 3.994 0 50 IHAA Cc1ncc(-c2ccccc2)cc1NC(=O)N[C@@H](C)c1ccc(-n2cc(C(N)=O)nn2)cc1 2325708934 SPPVZBHQOOIAMN-HNNXBMFYSA-N 441.495 3.619 0 50 IHAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 1778109 LBSZKPARMYDWBA-AWNIVKPZSA-N 438.509 3.718 0 50 IHAA O=C(O)COc1cc(-c2ccc(-c3ccccc3)s2)ccc1N(CC(=O)O)CC(=O)O 2511790 PKWCNOOCOJSHQA-UHFFFAOYSA-N 441.461 3.521 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2560015 MVWPBNQGEGBGRF-IBGZPJMESA-N 426.469 3.503 0 50 IHAA biogenic CC1(C)COP(=O)([C@@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OC1 2810208 QWZTWQSSRYKZTE-LLVKDONJSA-N 436.681 3.927 0 50 IHAA Fc1ccccc1CNCc1cc2cc3c(cc2nc1N1CCN2CCC[C@@H]2C1)OCO3 12027521 HWFRSCHOSDEHHG-HXUWFJFHSA-N 434.515 3.677 0 50 IHAA O=S1(=O)CC[C@H](NCc2cc3ccc(Cl)cc3nc2OCCc2ccccc2)C1 12247534 ASFZNQNCXGWGTE-FQEVSTJZSA-N 430.957 3.786 0 50 IHAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C(=O)CCC(F)(F)F)CC1)c1ccccc1 12372758 QZZUJSWAJUSWOW-LJQANCHMSA-N 438.450 3.715 0 50 IHAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(CC(C)C)n[nH]2)C1 12446758 UPDMGHITSCSPIL-DEOSSOPVSA-N 427.545 3.645 0 50 IHAA O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCc1cccc(C(F)(F)F)c1 12704795 KAXRXHWORRYIGF-UHFFFAOYSA-N 433.386 3.657 0 50 IHAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12711667 YQYMNUYLDKOXKZ-DEOSSOPVSA-N 427.472 3.625 0 50 IHAA O=C(Nc1ccc(O)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 16622419 HTFGDEJQTIOWRN-UHFFFAOYSA-N 429.325 3.738 0 50 IHAA COc1ccc(C[C@H](C)NCc2cc(NC(=O)c3ccccn3)cc(C(=O)N(C)C)c2)cc1 20452542 VKFBGTYCQFIXGW-SFHVURJKSA-N 446.551 3.765 0 50 IHAA COc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 97922830 RUFNCZCAAAWVEP-QGZVFWFLSA-N 436.892 3.882 0 50 IHAA Cc1sc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 225585758 PVKHYBNHAYKHSF-AHCXZYCDSA-N 438.549 3.787 0 50 IHAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CN(C(=O)c1ccccc1Cl)c1ccccc1 239175813 QQWSKVWZFKXLED-VHJGLBCBSA-N 432.907 3.997 0 50 IHAA Cc1ccccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 263616384 IJZLYKYYONOXQP-HSZRJFAPSA-N 444.535 3.954 0 50 IHAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cccnc2)cc1 1138674 ZQTJKKWMLAPCEN-OAQYLSRUSA-N 446.532 3.621 0 50 IHAA COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 1175690 IRADWQNDIJFNCK-UHFFFAOYSA-N 438.549 3.511 0 50 IHAA COc1cc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)cc(OC)c1OC 1810304 SSDBUINITVGNHZ-UHFFFAOYSA-N 437.448 3.656 0 50 IHAA biogenic COc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 2225865 VACKVZJJHIIAAQ-UHFFFAOYSA-N 438.553 3.855 0 50 IHAA CCOC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccco2)c(C(=O)OCC)c1C 2996726 HPNQGABRPSHYQI-CMDGGOBGSA-N 436.511 3.529 0 50 IHAA COc1ccc(/C=C/C(=O)N2C[C@H](C)N(C(=O)/C=C/c3ccc(OC)cc3)C[C@@H]2C)cc1 8432577 QCJLCFDQRHLDBA-QYJLXWRPSA-N 434.536 3.878 0 50 IHAA CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc3c(c2)OCO3)CC1 8904433 NUDOJMHMIAVOSP-UHFFFAOYSA-N 429.904 3.626 0 50 IHAA O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9216153 ULLSRFBAVCBXNS-ZCUVORPTSA-N 428.532 3.979 0 50 IHAA C[C@@H](CNC(=O)c1ccc2ccccc2n1)Oc1cccc(CN(C)Cc2cnccn2)c1 12135736 RNDANHGQUOGUQC-IBGZPJMESA-N 441.535 3.854 0 50 IHAA O=C(NC1CCCCC1)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 12217690 GEMNPCBYRVPTEX-UHFFFAOYSA-N 446.551 3.543 0 50 IHAA COC(=O)c1sc2nc(CN3CCOCC3)ccc2c1NC(=O)c1ccc(C)s1 14990018 FLDZZEWNDPZXNL-UHFFFAOYSA-N 431.539 3.537 0 50 IHAA CCOC(=O)[C@@H]1CCCN(Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)C1 15073352 QLGWGJSIPJBRBY-QGZVFWFLSA-N 432.590 3.577 0 50 IHAA CCn1c(/C=C/c2ccc3c(c2)OCO3)nc2ccc(I)cc2c1=O 15856268 AQZUILZNHZFOLZ-XBXARRHUSA-N 446.244 3.920 0 50 IHAA COc1cccc(N2CCN(Cc3nc(-c4ccc(OC)cc4OC)oc3C)CC2=O)c1 55383951 HOFTWCOJSBFNIP-UHFFFAOYSA-N 437.496 3.525 0 50 IHAA COCCn1c(CN(C)[C@H](C)c2ccccn2)cnc1S(=O)(=O)C1CCCCCC1 63848193 KHBCHMLHYGUWJA-GOSISDBHSA-N 434.606 3.614 0 50 IHAA COc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)c(OC)c1 169760454 DIYBWVUWDVXJDQ-KRWDZBQOSA-N 439.468 3.748 0 50 IHAA Cn1c(NC(=O)c2cccc(NN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)nc2cc(Cl)ccc21 170607975 SROLHJMBUBDLNC-IRXDYDNUSA-N 449.898 3.757 0 50 IHAA O=c1c2c(CO)c(-c3cccc(F)c3)nn2ccn1Cc1cccc(Br)c1 263617578 ONNJOYFAUGRKGB-UHFFFAOYSA-N 428.261 3.605 0 50 IHAA C[C@@H](NC(=O)c1cccc(OCc2cn3ccccc3n2)c1)C1(N2CCOCC2)CCCC1 461554073 HIHZRUSBWNFOJC-HXUWFJFHSA-N 448.567 3.677 0 50 IHAA Cc1ccc(C)c(OCCc2nnc(NC(=O)[C@@H]3CC(=O)N(C4CCCC4)C3)s2)c1 1506425787 DIWLHAXYXXBPAJ-MRXNPFEDSA-N 428.558 3.506 0 50 IHAA COc1cc(-c2onc(N3CCC[C@@]4(CCC(=O)N(C(C)C)C4)C3)c2C(=O)O)ccc1F 1704314496 SXHHBAMVBDESBQ-HSZRJFAPSA-N 445.491 3.805 0 50 IHAA COC(=O)[C@H](NC(=O)c1ccc(C)cc1)c1nnc(-c2cc(-c3ccc(C)cc3)on2)o1 1775976303 LECPDEKEVPWKMW-LJQANCHMSA-N 432.436 3.653 0 50 IHAA O=C(CN1CCc2ccccc2[C@@H]1CNC(=O)c1ccc(F)c2ccccc12)NC1CC1 1776003567 XNVVTVLFBYBKBF-DEOSSOPVSA-N 431.511 3.587 0 50 IHAA O=C(c1n[nH]c2c1CCCC2)N1CCC2(CCc3c(O)nc(-c4ccccc4)nc32)CC1 1857715837 KRQRUBDBOUAIDR-UHFFFAOYSA-N 429.524 3.571 0 50 IHAA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2I)NC(=O)N1C 728158 BJKCPFJYELHPRI-MRXNPFEDSA-N 440.281 3.747 0 50 IHAA CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1 787695 ALDSAVIFZRCZTI-UHFFFAOYSA-N 438.461 3.641 0 50 IHAA CC(C)(C)[C@H](Cn1cccn1)NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1 2786890 RPIBTQGNFBCWEL-LBPRGKRZSA-N 444.324 3.888 0 50 IHAA CCOC(=O)c1sc2ncn3nc(-c4c(Cl)c(C(F)(F)F)nn4C)nc3c2c1C 2790851 NEBVQURWHVVHQE-UHFFFAOYSA-N 444.826 3.897 0 50 IHAA COc1ccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 8766940 MIOOETRIXCUKPF-IAGOWNOFSA-N 427.309 3.614 0 50 IHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cc(C)cc(C)c2)cc(OC)c1OC 8969226 ZSCASGFGWODMCI-FQEVSTJZSA-N 425.485 3.596 0 50 IHAA CCOC(=O)c1ccc(NC(=S)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1 9601086 WGDZZDMBNRNQHG-UHFFFAOYSA-N 444.576 3.501 0 50 IHAA O=C1N[C@@H](CC(=O)N2CCC[C@H](c3[nH]ncc3-c3ccc(F)c(F)c3)C2)c2ccccc21 11789775 RYXGTXZXFKJKCG-BTYIYWSLSA-N 436.462 3.936 0 50 IHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2cc(C)cc(C)c2)CC1 11843200 WAUBJHILHWHJQO-UHFFFAOYSA-N 426.557 3.732 0 50 IHAA COc1cccc(CN2C[C@@H](C(=O)N3CCC(OCc4ccccc4)CC3)CCC2=O)c1 12031580 AMLXPUKLPJFZRP-QFIPXVFZSA-N 436.552 3.642 0 50 IHAA Cc1cc(C(=O)N2CCc3ccc(NC(=O)[C@H]4CCCO4)cc3C2)c2ccc(F)cc2n1 12750129 ZLPWZWGGPTWZPX-HSZRJFAPSA-N 433.483 3.998 0 50 IHAA CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 14632653 IHRMIKPTDYFJCL-FQEVSTJZSA-N 438.480 3.899 0 50 IHAA in-vitro CC(C)CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14741632 XBAIILQJMDHDJG-LEWJYISDSA-N 425.548 3.717 0 50 IHAA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)CCc3ccccc3F)C2)cc1OC 14970104 OPNGQDRKVRIXOR-OAQYLSRUSA-N 428.548 3.941 0 50 IHAA CC(=O)N(C)[C@@H](C(=O)NC[C@@H](c1ccccc1)C(C)(C)CO)c1c(F)cccc1Cl 170595820 NEDRJUTVJWFCSY-LAUBAEHRSA-N 434.939 3.917 0 50 IHAA Cc1ccc(-c2ccc(OC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c(C)c2)cc1 239165202 NRKQJMWKFLHSAS-HQKDKDJQSA-N 427.500 3.929 0 50 IHAA Cc1ccc2nc(CSCC(=O)N(C)[C@H](CNC(=O)OC(C)(C)C)C3CC3)cn2c1 252549514 RKFAFOAJHREPQP-GOSISDBHSA-N 432.590 3.638 0 50 IHAA COC(=O)c1cn([C@H](Cc2nc3ccccc3[nH]2)c2ccc(Cl)cc2)cc2c(=O)[nH]nc1-2 263587232 DRQZOODYRSZDOW-LJQANCHMSA-N 447.882 3.825 0 50 IHAA O=C(NCc1nnnn1CC1CC1)N[C@@H](CC(F)(F)F)c1ccc(C(F)(F)F)cc1 436378641 UCKGQSWAISQSOQ-ZDUSSCGKSA-N 436.360 3.595 0 50 IHAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3c(C)oc4c3C(=O)CCC4)CC1)OCC2 1704298853 KRBLOMSVVKVBNN-UHFFFAOYSA-N 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CCS(=O)(=O)c1ncc(CN(C)Cc2cccc(OC)c2)n1CCc1ccccc1 55183214 SDDLSFYFOUIXSS-UHFFFAOYSA-N 427.570 3.560 0 50 IHAA O=C1CCCN1c1ccc(S(=O)(=O)N[C@@H](c2c[nH]c3ccccc23)C(F)(F)F)cc1 170620393 NTMIBTAVLSRJBS-IBGZPJMESA-N 437.443 3.877 0 50 IHAA Cc1ccc(Cn2cccc(NS(=O)(=O)c3cc4c(cc3Cl)CCC4=O)c2=O)cc1 800839178 XFQQGWKBGGPZIV-UHFFFAOYSA-N 442.924 3.788 0 50 IHAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(Cc3nc(N(C)C)no3)c2n1 904659297 SPAWCQWCUIZWRX-UHFFFAOYSA-N 432.406 3.931 0 50 IHAA CCOC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 625952 VFTDQMOHXXYGNQ-JOCHJYFZSA-N 442.471 3.709 0 50 IHAA CCOC(=O)C1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC1 815273 HNSBPTUKGMOOQY-UHFFFAOYSA-N 428.439 3.749 0 50 IHAA Cn1ncc2c1ncn1nc(-c3ccc(COc4ccccc4Br)o3)nc21 2800480 CNGROHJMKSWXOX-UHFFFAOYSA-N 425.246 3.613 0 50 IHAA CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCc2ccc(F)cc2)CC1 8598591 OWYDGOUOYCEVMW-UHFFFAOYSA-N 449.530 3.811 0 50 IHAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1nn(C)c(=O)c2ccccc12 11844071 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CC(C)(C)OC(=O)[C@@H]1C[C@H](O)[C@H](CNC(=O)c2cc3cc(Br)ccc3o2)C1 239539162 AVPNJILJPFIILA-YDHLFZDLSA-N 438.318 3.654 0 50 IHAA O=c1c2cc(-c3ccc(F)cc3)nn2ccn1C[C@H](O)c1cccc(Br)c1 263618793 VPHXJHSYFMUYKD-IBGZPJMESA-N 428.261 3.798 0 50 IHAA CC1(C)CCN(C(=O)Cn2cnc3sccc3c2=O)c2cc(Br)ccc21 328594720 AGFDWOOGDZIOLN-UHFFFAOYSA-N 432.343 3.935 0 50 IHAA O=C(Nc1ccc(-n2cccn2)nc1)[C@H](c1ccc(Cl)cc1Cl)N1CCOCC1 463330749 XKLQROSDSQTMRA-IBGZPJMESA-N 432.311 3.586 0 50 IHAA O=C(c1ccc(F)cc1F)N1[C@H](C(=O)N2CCC[C@@H]3COCC[C@H]32)C[C@@H]2CCCC[C@@H]21 465486846 OPPNUBXRDUACCR-VUGDJXFHSA-N 432.511 3.766 0 50 IHAA C[C@@H]1CN(C(=O)[C@@H]2C[C@]23CCc2ccccc23)CCN1C(=O)[C@H]1C[C@@]12CCc1ccccc12 475272200 XZNUAZZMZFCUNG-XFDZOBEYSA-N 440.587 3.854 0 50 IHAA COC(=O)CCCC(=O)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857689080 YWQWZPYZEWHAFN-JOCHJYFZSA-N 430.589 3.818 0 50 IHAA NC(=O)CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)cc1 2325873315 CVLPOCJQKVNTPW-UHFFFAOYSA-N 427.460 3.688 0 50 IHAA COc1cc(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc(OC)c1OC 1078173 ILTWUUDBGOJLLX-UHFFFAOYSA-N 425.312 3.982 0 50 IHAA Cc1nn(Cc2ccc(C(=O)N[C@@H](Cn3cccn3)C(C)(C)C)o2)c(C)c1Br 2780571 GZEDBDHUGXLXFF-KRWDZBQOSA-N 448.365 3.945 0 50 IHAA Cc1ccc(C)c(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 2984962 UTDABWGHUKCMRW-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3cccnc3)c2N1 9411094 FDISIYUGWSPMCE-SJLPKXTDSA-N 431.418 3.877 0 50 IHAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1ccc(OC)c(OC)c1)C3 12038197 PAGRCWQZAGZAJP-QGZVFWFLSA-N 441.597 3.965 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(C(C)C)cc2)cc1 15822863 SURWLKANIUAWQR-NRFANRHFSA-N 430.570 3.609 0 50 IHAA CS(=O)(=O)c1ncc(CN2CCc3[nH]c4ccccc4c3C2)n1CC1CCCCC1 19340548 IJJFTALGSJQPPQ-UHFFFAOYSA-N 426.586 3.907 0 50 IHAA O=C(NCCN1CCOCC1)c1cc(-c2cccc(Br)c2)nc2ccccc12 19631256 QFGUPXZCZAFGCY-UHFFFAOYSA-N 440.341 3.726 0 50 IHAA CCOc1ccccc1CN1CCN(C2CCN(c3ccccc3F)CC2)C[C@H]1CCO 104453232 LYGKEMWTKLRSCL-HSZRJFAPSA-N 441.591 3.762 0 50 IHAA CC(C)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(F)cc3)c(CO)c2c1=O 169752477 MAARFOJLZXBEPV-UHFFFAOYSA-N 434.471 3.557 0 50 IHAA CC(C)(C)OC(=O)NCc1cc(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)co1 170602184 BTYIJPQQFRPUBJ-CQSZACIVSA-N 435.471 3.839 0 50 IHAA CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)Nc1cn(CC(C)C)nc1C(F)F 170610590 UWQKQWGMWJYJBJ-OAHLLOKOSA-N 435.519 3.937 0 50 IHAA CCOC(=O)[C@@H](NC(=O)c1cccc(Cl)n1)c1c(C)nn(Cc2ccccc2)c1C 170614380 GSUHODJXUCGXTH-FQEVSTJZSA-N 426.904 3.631 0 50 IHAA Cc1ccccc1C(=O)N1CCC(C(=O)O[C@H](C)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)CC1 248158676 NHMVATQGINAGPQ-GGQGVQAJSA-N 440.584 3.720 0 50 IHAA CCCNS(=O)(=O)c1c(Br)cc(Br)cc1Br 390582388 PUMAKVJNDHLQGT-UHFFFAOYSA-N 435.963 3.662 0 50 IHAA C=CC(=O)Nc1cc(NC(=O)[C@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)ccc1F 751448785 RFMDLGNOQMBLRD-AWEZNQCLSA-N 449.404 3.956 0 50 IHAA C[C@@H](NC(=O)c1cn(-c2ccc(Br)cc2)cn1)c1ccc2c(c1)CC(=O)N2C 755857420 WNWIHFXNWRCPQP-CYBMUJFWSA-N 439.313 3.645 0 50 IHAA COC(=O)C1CC2(CC(C(=O)N[C@H](c3ccc(F)c(F)c3)C(C)(C)N3CCCC3)C2)C1 1875343099 PYIXLYRDDRRURG-MUMPWHGTSA-N 434.527 3.976 0 50 IHAA Cn1nc(C2CC2)cc1C(=O)N1CCC([S@](C)(=O)=NC(=O)C2CCC(C)(C)CC2)CC1 2332238880 OXPQMYBNJIAGNR-HKBQPEDESA-N 448.633 3.743 0 50 IHAA O=C(Nc1ccc(I)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 1072538 ZCKPIRWBGMZCKM-NSHDSACASA-N 440.668 3.936 0 50 IHAA CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1 4195526 IOPXJXXRMQVDNU-UHFFFAOYSA-N 443.454 3.557 0 50 IHAA Cc1c[nH]c(CN(C)Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)n1 11819288 RJOTVVVRDOBCCW-UHFFFAOYSA-N 448.958 3.850 0 50 IHAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N2CCN(C)C[C@@H]2C(C)C)c1 12836148 CRVCZAWXKXUQDJ-XMMPIXPASA-N 443.632 3.893 0 50 IHAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1ccccn1)CC2 14537151 AMQLITBZNDHCCP-UHFFFAOYSA-N 449.599 3.754 0 50 IHAA COCc1c(C(=O)N(C)Cc2nccs2)cnn1-c1ncc(C)c(-c2cccs2)n1 15069692 RQVNCQFIRVGOAT-UHFFFAOYSA-N 440.554 3.574 0 50 IHAA CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(F)c2)c(C(=O)OCC)c1C 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CCOC(=O)c1c(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 951584 MCGURSLZGWGBEQ-CHWSQXEVSA-N 440.521 3.673 0 50 IHAA CCN(Cc1ccncc1)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 11666804 GFXACAYHQAYFNF-SANMLTNESA-N 431.580 3.902 0 50 IHAA COc1ccc(CNCc2cccc(F)c2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 11874261 XLVQPRGYVUXYCG-DEOSSOPVSA-N 438.543 3.996 0 50 IHAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N(C)Cc3nccs3)c2C2CC2)n1 12098404 QMRRKZSARXWESY-UHFFFAOYSA-N 446.536 3.944 0 50 IHAA Cc1cn2cc(CN3C(=O)CC[C@@H]3CCNCc3cc4c(cc3Cl)OCO4)nc2s1 12150909 AQDLOIIMLQMJGR-MRXNPFEDSA-N 446.960 3.757 0 50 IHAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CCCC[C@@H]1CO 12195583 PLXUAHIDXIJLSP-HXUWFJFHSA-N 443.551 3.682 0 50 IHAA CCN1CCN([C@H]2CCc3c(sc4ncn(Cc5cccc(Cl)c5)c(=O)c34)C2)CC1 19741097 UACRQKZXYPFYMF-SFHVURJKSA-N 443.016 3.655 0 50 IHAA Clc1ccc(CN2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)s1 20778742 HMULFZLQQAXACI-GOSISDBHSA-N 434.005 3.912 0 50 IHAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 38528397 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CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2ccc(C(C)=O)cc2)c(C)o1 299770927 OAXURXZWTMEUEP-UHFFFAOYSA-N 441.509 3.544 0 50 IHAA O=C(Nc1ccc(CNC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1)c1cccnc1 499622598 REYOBXOZLLIZBM-XMMPIXPASA-N 444.516 3.579 0 50 IHAA CC(C)OC(=O)N1CCC(OC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)CC1 733064705 WFEVPWQGZGKFSJ-UHFFFAOYSA-N 433.455 3.805 0 50 IHAA Cc1nccn1-c1ncccc1CNC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1 1319764771 GMUAFBLDGOYOBE-UHFFFAOYSA-N 430.512 3.998 0 50 IHAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(Br)cc1)S(C)(=O)=O 827526 VDOPSUHKTRANBW-UHFFFAOYSA-N 431.739 3.816 0 50 IHAA O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 1108927 YDVDBTJYDGERFY-UHFFFAOYSA-N 429.864 3.632 0 50 IHAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)Nc1ccccc1C(N)=O 1115997 GSORPTKALAYONS-UHFFFAOYSA-N 432.864 3.668 0 50 IHAA CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(OC)cc2OC)cc1 1156716 VDJYCNALKLYPGC-FQEVSTJZSA-N 427.526 3.534 0 50 IHAA COc1cccc(C[C@]2(C3CCN(Cc4cc(C)ccc4C)CC3)NC(=O)N(C)C2=O)c1 11970530 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O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCNC(=O)[C@@H]3c3ccccc3F)ccc21 784578528 QBYGSRIBZYIQOT-GOTSBHOMSA-N 444.462 3.593 0 50 IHAA N=C(NCCNC(=O)c1ccc(Br)cc1)NCc1cccc(C(F)(F)F)c1 849091051 FBLRSWMEVOQIFH-UHFFFAOYSA-N 443.267 3.512 0 50 IHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@@H]3CCc4ccccc4NC3=O)c2o1 1772491248 CLCOBNRGHHXYSC-HXUWFJFHSA-N 442.471 3.974 0 50 IHAA CN1CCC2(CC1)C[C@@H](NC(=O)Nc1nncc(-c3ccccc3)n1)c1ccccc1O2 1875252402 NQUGYIPLNIVKFO-LJQANCHMSA-N 430.512 3.648 0 50 IHAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCC[C@@H](c3cc(O)cc(F)c3)C2)[C@H](C(F)F)C1 1875315816 IZTDEUBLCGQRJH-FSPWUOQZSA-N 442.478 3.986 0 50 IHAA COc1ccc(OC)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 1099287 ZQTZYEVUPOEHDJ-UHFFFAOYSA-N 440.521 3.922 0 50 IHAA CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 1143931 OLJPSNNRYYGYDT-UHFFFAOYSA-N 445.585 3.601 0 50 IHAA O=C(CN1C(=O)c2ccccc2C1=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 1150139 IYPRJTKNYZXLOI-NRFANRHFSA-N 449.304 3.951 0 50 IHAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3F)C2)cc1Cl 2876674 AMQHAGARRCFMCD-ZDUSSCGKSA-N 426.897 3.527 0 50 IHAA CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)NCCO)cc1 2911382 JFWJYPGWEQABGP-XMHGGMMESA-N 445.357 3.626 0 50 IHAA O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1 11697943 WODCZEPNLQBEFN-UHFFFAOYSA-N 428.418 3.596 0 50 IHAA O=C(CCc1ccc2c(c1)OCO2)NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 11881393 KASJQNKSHNZMDI-QGZVFWFLSA-N 437.883 3.578 0 50 IHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1c(C)noc1C)C2 12130391 AXXVEQIZRRUYJL-VOTSOKGWSA-N 436.537 3.584 0 50 IHAA COC(=O)c1cc(CNC(=O)CCc2cccnc2)cc(NC(=O)/C=C/c2ccccc2)c1 12726539 VFXUWWZFCIDHJT-FMIVXFBMSA-N 443.503 3.769 0 50 IHAA COc1cc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O 19823826 SWTBCAFFRDSLER-UHFFFAOYSA-N 446.547 3.886 0 50 IHAA O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 20118886 RVSSHLFYWQTZHV-UHFFFAOYSA-N 425.960 3.537 0 50 IHAA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN([C@@H]1CCN(Cc3ccccc3)C1)CC2 23310909 SFZDXOZUXABERL-HSZRJFAPSA-N 444.579 3.741 0 50 IHAA Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl 43197676 AXTAPYRUEKNRBA-JTQLQIEISA-N 429.254 3.565 0 50 IHAA investigational Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc(Br)c1Cl 101327342 FXYRSQAJIBBWAD-GREKMHCPSA-N 439.737 3.771 0 50 IHAA Cc1ccc(C(=O)COC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1C 239331239 KIVITEINDQYDED-BFOXXBLFSA-N 449.547 3.643 0 50 IHAA CCOC(=O)C1([C@H](C)NCC[C@](C)(O)c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 252504216 VIIZRUZVQXGLLA-CYFREDJKSA-N 448.604 3.843 0 50 IHAA CCOC(=O)[C@H](NC(=O)c1csc(Cl)n1)c1c(C)nn(-c2ccc(F)cc2)c1C 253425882 FFRPVZHAIARGHR-MRXNPFEDSA-N 436.896 3.772 0 50 IHAA O=C(N[C@@H](CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)c1ccccc1)c1ccccc1 427691883 ZKKNLIIYTVREOM-VXNXHJTFSA-N 442.515 3.875 0 50 IHAA O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)N1CCN(C[C@@H]2CCOC2)CC1 489581682 KLLJTZAHLRKUFT-SFHVURJKSA-N 431.483 3.621 0 50 IHAA Cc1ccc2cc(CN(C)C[C@@H]3CC(=O)N(C4CCCC4)C3)c(N3CCOCC3)nc2c1 952964051 KTTZKHHRNPQVIK-FQEVSTJZSA-N 436.600 3.603 0 50 IHAA CC(C)(C)OC(=O)N1C[C@H](NCCn2ncc3ccccc3c2=O)C[C@H]1c1ccccc1 1875352841 RJUHJILFFZOVCR-IRLDBZIGSA-N 434.540 3.737 0 50 IHAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Br 837399 PSSKNHBYCBDNRL-UHFFFAOYSA-N 432.299 3.897 0 50 IHAA Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 1150029 FGVPHMZJLUUAKZ-AREMUKBSSA-N 429.472 3.774 0 50 IHAA CC(C)(C)N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O 1214154 XKJDFEIKIBRWKB-UHFFFAOYSA-N 432.476 3.707 0 50 IHAA Cc1c(Cl)c(C(F)F)nn1[C@H](C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 2782553 QPASVPAUQXUUMD-MRVPVSSYSA-N 448.904 3.995 0 50 IHAA O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1Cc1nc2ccc(Cl)cc2[nH]1 11912123 KPBCASGGKFYMNJ-QGZVFWFLSA-N 430.911 3.905 0 50 IHAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCC([C@@H](O)Cc2ccccc2)CC1 12716985 HWSVNGRSPXVIAK-QFIPXVFZSA-N 442.922 3.575 0 50 IHAA Cc1ccc(SCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 15823027 NZLUYSPSQCHWON-UHFFFAOYSA-N 426.991 3.631 0 50 IHAA CCn1c(=O)n(CC)c2cc(NC(=O)c3ccccc3I)ccc21 16425145 UERDSUKROWCPNI-UHFFFAOYSA-N 435.265 3.700 0 50 IHAA COCc1ccc(C(=O)N2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)s1 55327832 VXGVKSVSJOKYHR-LJQANCHMSA-N 434.005 3.975 0 50 IHAA CC(C)N1CCC(N2CCN(Cc3cnc(-c4ccccc4)s3)C[C@H]2CCO)CC1 104385665 BUMVXUQUPPCWHD-JOCHJYFZSA-N 428.646 3.552 0 50 IHAA COc1ccc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(C)cc3C)C4)n2)cc1OC 169758522 FGHGWNLWLQQJIP-FQEVSTJZSA-N 433.468 3.901 0 50 IHAA COc1ccc(Br)c(CS(=O)(=O)Nc2nccnc2-c2ccccc2)c1 241409008 NDUCZMWYKLFOAK-UHFFFAOYSA-N 434.315 3.857 0 50 IHAA Cc1n[nH]c(C)c1NC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1Cl 252490133 KJXYPUUPEIUUDK-GOSISDBHSA-N 447.967 3.912 0 50 IHAA CNS(=O)(=O)c1cccc2c1CCN(C(=O)C1(c3ccc(C(C)C)cc3)CCC1)C2 1322163161 BWBSPUOXWFHQMO-UHFFFAOYSA-N 426.582 3.725 0 50 IHAA Cc1nc(COc2ccccc2)sc1C(=O)N1CC(NC(=O)OCc2ccccc2)C1 1875320117 HECWDFRIHZEOCM-UHFFFAOYSA-N 437.521 3.781 0 50 IHAA COc1cccc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)oc12 1077402 LSNJHMXGWHYIBV-UHFFFAOYSA-N 432.398 3.783 0 50 IHAA CCOC(=O)c1c(C)oc2nc(C)nc(NCCCN3CCN(c4ccccc4)CC3)c12 8597032 RVQBJYSSFNOIHV-UHFFFAOYSA-N 437.544 3.641 0 50 IHAA COc1ccc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4ncc[nH]4)c3)CC2)cc1 11784503 LWAGZEHXWJKYFP-UHFFFAOYSA-N 434.540 3.734 0 50 IHAA O=C(c1cnn2cccnc12)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1 11790256 AYAQNKZECYSYMX-JOCHJYFZSA-N 443.507 3.525 0 50 IHAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)c2cccc(N3CCNC3=O)c2)C1 11814234 GSNDYBKUBUXFRT-KRWDZBQOSA-N 425.916 3.913 0 50 IHAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCN(C2CCCC2)CC1 11937516 QOEJCXOATNTQFD-UHFFFAOYSA-N 448.611 3.825 0 50 IHAA CC1(C)C[C@H](NC(=O)COc2ccccc2)C[C@@](C)(CNC(=O)COc2ccccc2)C1 12384364 ACZFMLYUNUPEFO-RXFWQSSRSA-N 438.568 3.962 0 50 IHAA COC(=O)c1ccccc1NC(=O)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1 12456761 JUQLEGFTCZSSTI-UHFFFAOYSA-N 430.464 3.711 0 50 IHAA O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCC[C@@H]1c1ccc(F)cc1 12595118 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O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Br)N1CCCN1[C@H]2c1ccc(Cl)cc1 136678469 QJCURQTXLXBLPY-OKZBNKHCSA-N 446.732 3.638 0 50 IHAA CCN1c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2C(=O)N2CCCC[C@H]21 169780569 BRQVYQWJNKRYLB-QHCPKHFHSA-N 434.540 3.568 0 50 IHAA Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCC4(CC3)COC(=O)N4)cc12 170594176 ZLTJXQYKQKHLNY-UHFFFAOYSA-N 444.944 3.823 0 50 IHAA Cc1nccc(CN2C[C@@H]3CN(Cc4sc5ccccc5c4Cl)C[C@@]3(CO)C2)n1 1772812120 AXOWTBNAMGDGKQ-OPAMFIHVSA-N 428.989 3.579 0 50 IHAA C=CC(=O)N(C)c1ccc(C(=O)N2CCc3cc(OC)c(Br)cc3C2)cc1 2325889793 WKSASWHISSHQDU-UHFFFAOYSA-N 429.314 3.805 0 50 IHAA COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@H]3OCCc4ccccc43)cc2)cc1OC 1118562 NUGGDDVWKXSTGD-XMMPIXPASA-N 446.503 4.000 0 50 IHAA COC(=O)c1sc2ncn3nc(Cn4nc(C(F)F)cc4C(F)F)nc3c2c1C 2799394 SRVQZYVMGGGWOD-UHFFFAOYSA-N 428.371 3.554 0 50 IHAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1 11995934 GGKVVBUBRXIYGX-GHTZIAJQSA-N 443.503 3.611 0 50 IHAA CC(=O)c1cc(C(=O)N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)cs1 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O=C(CCOCC(F)F)N1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952892314 GTGYBTDNQWMQOZ-QGZVFWFLSA-N 437.340 3.580 0 50 IHAA O=C(O)[C@@H]1CN(Cc2ccccc2OCCCCN2CCCCC2)CC12CCOCC2 1857691020 XUOBXEFYPANGNP-QFIPXVFZSA-N 430.589 3.645 0 50 IHAA CC(C)(C)OC(=O)N[C@@](C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1857778089 BFTCRWQLNBKRDH-DEOSSOPVSA-N 440.496 3.893 0 50 IHAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NCC(=O)Nc1ccccn1 2049513465 XVNNNVHEXWGCIB-UHFFFAOYSA-N 429.432 3.521 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2cccc(Cl)c2)cc1 1104146 GMWCWOBQIMIHCX-UHFFFAOYSA-N 443.956 3.551 0 50 IHAA COc1cc(NC(=S)NC(=O)COc2cccc(C)c2C)ccc1NC(=O)C(C)C 1117368 JCFYXAOXHIQHGW-UHFFFAOYSA-N 429.542 3.799 0 50 IHAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Br)cc2)cc1 2841541 XTACBSWAXJBXDN-UHFFFAOYSA-N 439.375 3.955 0 50 IHAA COc1c(F)c(F)c(C(=O)Nc2ccc(I)cn2)c(F)c1F 6395175 DKRQPFLHLNUREM-UHFFFAOYSA-N 426.107 3.504 0 50 IHAA COCCN(Cc1cnc(SC)nc1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11816305 FHKDYRXWCUZBPA-LJQANCHMSA-N 426.630 3.526 0 50 IHAA Cc1cc(C)n(CCNC(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)n1 12001142 SFFUHPGWBMLRFT-MHZLTWQESA-N 444.579 3.955 0 50 IHAA Cc1c(C(=O)NCc2ccon2)sc2ncnc(NC[C@H]3CCc4ccccc4O3)c12 12026188 CRFDMNHSQCTLHX-MRXNPFEDSA-N 435.509 3.723 0 50 IHAA Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N1CCN(c2ccccc2)CC1 13679719 UIIOYQNOKGCJTL-UHFFFAOYSA-N 435.549 3.758 0 50 IHAA COC(=O)c1cc(CNC(=O)c2ccccc2F)cc(NC(=O)Cc2ccsc2)c1 14964130 OXAIOHZCWYMRPI-UHFFFAOYSA-N 426.469 3.785 0 50 IHAA CCCc1nc2cccnc2n1C1CCN(C(=O)c2ccc(OC)c(OC)c2OC)CC1 14995262 JNMATKBFQHNQBS-UHFFFAOYSA-N 438.528 3.887 0 50 IHAA Cc1nc2cc(OCc3cc(C(=O)N(C)CCc4c(C)n[nH]c4C)no3)ccc2s1 15075288 HWUNKTVVYMCOOB-UHFFFAOYSA-N 425.514 3.826 0 50 IHAA O=C(Nc1ccncc1)c1cc(C(=O)Nc2ccncc2)cc(C(=O)Nc2ccncc2)c1 34997869 PFHCOOYBRXRFAM-UHFFFAOYSA-N 438.447 3.629 0 50 IHAA COc1ccc(CN2C(=O)N[C@H](CC(=O)Nc3ccc4c(ccn4CC(C)C)c3)C2=O)cc1 206238561 DYAGZFILGZDRFP-OAQYLSRUSA-N 448.523 3.755 0 50 IHAA O=C(NC[C@@H]1CCCO1)Nc1ccc(NC(=O)N(CCO)[C@@H]2CCc3ccccc32)cc1 443904478 GBASOUFNHINNKY-RBBKRZOGSA-N 438.528 3.501 0 50 IHAA CN1C(=O)[C@@]2(CCCN(Cc3ccccc3OCCCn3ccnc3)C2)c2ccccc21 885938857 BYAYUIZTJHTRLY-AREMUKBSSA-N 430.552 3.862 0 50 IHAA CCOc1cc(/C=C\C(N)=O)cc(I)c1OCc1cccc(F)c1 1776111343 QHBDCJPYRDOIOQ-SREVYHEPSA-N 441.240 3.907 0 50 IHAA O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(S(=O)(=O)NCc2cccs2)o1 1857800113 XVRUCLBNIUQOEP-UHFFFAOYSA-N 446.428 3.971 0 50 IHAA Cc1c(C(=O)N[C@]2(Cc3ccc(C(F)(F)F)cc3)CCOC2)cccc1N1CCNC1=O 1875256982 GTKQNFLKOHEGBL-QFIPXVFZSA-N 447.457 3.675 0 50 IHAA Cc1cc(F)ccc1[C@@H]1C(=O)NCCN1C(=O)Nc1cc(N(C)C)cc(C(F)(F)F)c1 2325862175 LTXRCYPELJYQOB-GOSISDBHSA-N 438.425 3.924 0 50 IHAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 665591 FDVCEMSUMWXADL-UHFFFAOYSA-N 438.505 3.844 0 50 IHAA S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCOCC1 780573 IGJJFMIOJHVPQB-UHFFFAOYSA-N 428.521 3.783 0 50 IHAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c1 1145221 KTUBFDMGIWUIEX-UHFFFAOYSA-N 430.457 3.896 0 50 IHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C2CCCCC2)cc1 1162453 CVHHPGRJZGLBIA-UHFFFAOYSA-N 444.553 3.728 0 50 IHAA O=C(Nc1ccc(F)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2856960 RHYLCNRQJMTVOR-UHFFFAOYSA-N 432.304 3.671 0 50 IHAA COc1ccc(CNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 2993264 JIDGZEZJTKUVFV-UHFFFAOYSA-N 438.549 3.824 0 50 IHAA Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCCCC3)c2C)cc1 8754486 ZVOSXCUPRIQWCO-UHFFFAOYSA-N 436.599 3.612 0 50 IHAA O=C(Cn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21)N1CCCCC1 12062196 CPXFYMLDYCPJTD-LJQANCHMSA-N 434.515 3.704 0 50 IHAA COc1cccc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)c1OC 12326943 LMYPRTXNCIDBKR-UHFFFAOYSA-N 446.960 3.751 0 50 IHAA Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1 12596281 ZCQCVJMYMJVTIB-ZDUSSCGKSA-N 449.882 3.684 0 50 IHAA COCCN(Cc1cccn1-c1ncccn1)CC1CCN(Cc2ccccc2OC)CC1 12716546 VVNHNMCAWOAHBE-UHFFFAOYSA-N 449.599 3.637 0 50 IHAA O=c1c2c3c(sc2ncn1CCc1ccccc1)C[C@H](NCCc1ccncc1)CC3 15066828 BKHIQVSPCCIPHJ-HXUWFJFHSA-N 430.577 3.785 0 50 IHAA CSc1ccc(CN[C@@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(C)C)C2)cc1 32577585 XGYLTEDZOHLXCZ-OFNKIYASSA-N 429.605 3.847 0 50 IHAA COc1ccc(Cl)cc1NC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)c1 239038887 FCUQAEXLQOHCQV-ZPDUJYIPSA-N 440.883 3.737 0 50 IHAA CCc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccccc2)cc1 239165232 NSUNHNZFLSVMNS-FMWSTDPOSA-N 426.516 3.906 0 50 IHAA COc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239212576 SYUJAWVNBGZCNK-MAMHMVEESA-N 429.472 3.514 0 50 IHAA O=C(CCc1ccncc1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857700981 FHOFOLIQIFGFBE-HSZRJFAPSA-N 435.568 3.639 0 50 IHAA O=C1NCC2(CCN(C(=O)N[C@@H](Cc3ccccc3)C(F)(F)F)CC2)Oc2ccccc21 1875334666 YJVMVOVBEZFIIA-IBGZPJMESA-N 447.457 3.527 0 50 IHAA C[C@@H]1Cc2cc(CCNC(=O)C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)ccc2O1 2325879026 FVOMQQVMVPSIII-QGZVFWFLSA-N 431.536 3.556 0 50 IHAA Cc1cncc(CC(=O)N2CCC[C@H]([C@H]3CCCN(C(=O)c4cc5ncccc5[nH]4)C3)C2)c1 2332239525 DETJQIWRUCRVHY-SFTDATJTSA-N 445.567 3.600 0 50 IHAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)COc2ccccc2Cl)CCCN1 2356162229 CKCJCVBVZZZKGJ-OAQYLSRUSA-N 443.975 3.569 0 50 IHAA CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(Br)c2)cc1 1110104 JBWXHJDPOBVCDU-UHFFFAOYSA-N 425.348 3.707 0 50 IHAA CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 2694947 YFFZRYDPMQTDNM-UHFFFAOYSA-N 443.550 3.771 0 50 IHAA CCOc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)cc1 2881799 PEJVRBQTDJYWBX-UHFFFAOYSA-N 438.505 3.960 0 50 IHAA CC(C)CC(=O)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 2923979 BUJBMVXANKABRS-CYBMUJFWSA-N 426.753 3.530 0 50 IHAA COc1ccc(C(=O)Oc2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)cc2)cc1 8590016 BTSOZOIZNNYIQQ-UHFFFAOYSA-N 434.452 3.569 0 50 IHAA COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 9235437 XDACMNZMGJQJMF-UHFFFAOYSA-N 445.500 3.903 0 50 IHAA COc1ccc(CNCc2cccc(C)n2)cc1OC[C@H](O)CN1CCCCCCC1 11665571 XFXDODSBRKXOSI-HSZRJFAPSA-N 427.589 3.694 0 50 IHAA CN1CCCN(C(=O)c2nc3sccn3c2CN(C)[C@@H]2CCCc3ccccc32)CC1 11820261 UQFLNEGBDZAKCR-HXUWFJFHSA-N 437.613 3.683 0 50 IHAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)Cc2c(F)cccc2Cl)CC3)n1 11913396 INCSFPBJRLULHX-GOSISDBHSA-N 429.923 3.670 0 50 IHAA COc1cccc(OC[C@H]2CCCN(C(=O)CN3Cc4cc(C)ccc4O[C@H](C)C3)C2)c1 12280976 RWZQDGVQZIPSSQ-RTWAWAEBSA-N 438.568 3.904 0 50 IHAA O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)NCCc1cn2cccnc2n1 12301853 WPNXDSCMYKNLQP-UHFFFAOYSA-N 438.491 3.738 0 50 IHAA COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cn(CCN3CCOCC3)c12 13519813 VQGDMQICNRCQEH-UFKXBGGNSA-N 439.600 3.927 0 50 IHAA in-vitro CCCCNC(=O)c1cn(Cc2ccco2)cc(C(=O)NCCC2=CCCCC2)c1=O 14999321 ZSJREMIZSPMMHP-UHFFFAOYSA-N 425.529 3.640 0 50 IHAA O=C(c1cccc(I)c1)N1CCN(c2cccc(Cl)c2)CC1 15591337 SUDQBENKSKFSMG-UHFFFAOYSA-N 426.685 3.907 0 50 IHAA C[C@H](CNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1)Cn1ccc(C(F)(F)F)n1 20607255 HZXRNYHFTCXPBK-MRVPVSSYSA-N 439.385 3.935 0 50 IHAA CSc1cccc(NC(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)c1 33326836 JBDUKZMZSDXMSA-UHFFFAOYSA-N 426.590 3.851 0 50 IHAA Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCN(c3ccc(F)cc3)CC2)n1 54274402 ZPPJMMAUIMTXRJ-UHFFFAOYSA-N 427.915 3.621 0 50 IHAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1OC 226971359 PXSJQVJGJHFENU-QZNHQXDQSA-N 430.460 3.755 0 50 IHAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1NC(=O)CC[C@@H]1Cc2ccccc2NC1=O 239351913 AAMMBBSCMOHWGA-PZPFTHLGSA-N 429.561 3.728 0 50 IHAA CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Br)cc2)cc1 239415460 UMVPNPOVKATLAH-SLFFLAALSA-N 440.341 3.547 0 50 IHAA O=C1CC[C@](CCC(=O)N2CCCN(c3nc4ccccc4o3)CC2)(Cc2ccccc2)N1 299755156 ASVXNSOTEDYPSR-SANMLTNESA-N 446.551 3.538 0 50 IHAA COc1cc(OC2CC2)ccc1C(=O)N1CCNC(=O)[C@H]1c1ccc(C(F)(F)F)cc1 478843403 YYONQHRXRCYMPL-LJQANCHMSA-N 434.414 3.569 0 50 IHAA O=C(NCC[C@@H]1c2ccccc2CCN1C(=O)c1cccc2[nH]ccc12)c1ccnc(O)c1 1875360402 HKJJCCJILRNUOM-HSZRJFAPSA-N 440.503 3.828 0 50 IHAA COc1ccccc1OCc1ccc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1 653335 NFZCFYFMAWQPCR-HXUWFJFHSA-N 426.366 3.695 0 50 IHAA CCOC(=O)c1sc(NC(=O)Cc2ccc(OC)c(OC)c2)c(C(=O)OCC)c1C 865020 NNALUFNKRVEAEH-UHFFFAOYSA-N 435.498 3.608 0 50 IHAA Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)cc1 1152598 DFBJZBXPNGDILH-SANMLTNESA-N 429.472 3.774 0 50 IHAA CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)CC)c3)n2C)cc1 1181267 JVDOUNXHSNSRDN-UHFFFAOYSA-N 439.541 3.960 0 50 IHAA Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)n1 2754708 ZCCNRLMVRFWDGN-SECBINFHSA-N 439.379 3.746 0 50 IHAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccccn2)cc1 6076640 BOSYZTKWXLWSQJ-UHFFFAOYSA-N 429.929 3.631 0 50 IHAA CCc1n[nH]c(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)c1C 12447074 ROCVGNDDDIGUHM-NRFANRHFSA-N 442.579 3.953 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 12456919 DTFYBUZURYEPHJ-UHFFFAOYSA-N 439.508 3.712 0 50 IHAA CC(=O)N(C)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)cc1 12649598 JIVLZUJFCFRLJD-MBWAJUJLSA-N 427.936 3.848 0 50 IHAA Cc1nn(C)c(Cl)c1CN1CCC(CCC(=O)Nc2ccc3c(c2)OCCO3)CC1 12719044 CTNJZIOCIXCQFO-UHFFFAOYSA-N 432.952 3.784 0 50 IHAA CC(C)c1nc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCC3CC3)C2)cs1 14532236 DXZDYBKBKVOGKK-LJQANCHMSA-N 427.570 3.546 0 50 IHAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccc(C(C)=O)s2)C1 14976560 DJBBEVAHWHDROX-RTBURBONSA-N 440.565 3.655 0 50 IHAA COC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc2c1CCCC2 17097655 OZLKJRJMEGQASK-UHFFFAOYSA-N 431.583 3.638 0 50 IHAA CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4Cl)CC3)C2=O)cc1 19797520 CKNPPZYUVINXIA-NRFANRHFSA-N 427.932 3.583 0 50 IHAA O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1NCCN1CCOCC1 20418576 GAEARGBIQYZGCY-UHFFFAOYSA-N 447.944 3.572 0 50 IHAA CC[C@@H](NC(=O)C1CCN(Cc2ccccc2C)CC1)c1ccc(S(C)(=O)=O)cc1 44856972 TXPIKZWXWIXGMF-HSZRJFAPSA-N 428.598 3.878 0 50 IHAA COc1cccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1 101222545 MIYXDGXOXDXLQP-SPEDKVCISA-N 428.554 3.504 0 50 IHAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)o4)N(c4ccccc4C)O[C@H]3C2=O)cc1 229985733 OCZMTJMEJFNJHE-BHDDXSALSA-N 446.459 3.734 0 50 IHAA CC(C)c1ccc([C@@H](Nc2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)C(C)C)cc1 302736681 ZVOJPGJWJHTNJO-QFIPXVFZSA-N 429.586 3.885 0 50 IHAA CCOc1cc2c(cc1CN1CCO[C@H](CO)[C@H]1c1ccc(OC)c(OC)c1)CCC2 1529184663 CIPQORRHXYPGOJ-JWQCQUIFSA-N 427.541 3.526 0 50 IHAA COc1cccc(C(=O)N2CCC(N(Cc3ccccn3)C(=O)c3ccncc3F)CC2)c1 1875327029 WBHYYPJZVKGCPF-UHFFFAOYSA-N 448.498 3.572 0 50 IHAA O=C(Nc1cccc(CN2CCCC2)c1)C(=O)N1CCCc2c([nH]c3c(F)cccc23)C1 2325748740 ATESWVRKUAUTHQ-UHFFFAOYSA-N 434.515 3.816 0 50 IHAA CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccccc1 684592 ZTQJVOPQXZDIMV-UHFFFAOYSA-N 425.222 3.520 0 50 IHAA Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)cc1 1443726 SCTBAPNBRXFMIT-QFIPXVFZSA-N 446.482 3.938 0 50 IHAA Cc1cccc(Nc2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)n1 11697202 IYVHAZQLNBPMMJ-UHFFFAOYSA-N 442.445 3.905 0 50 IHAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(C(=O)Cn1nccc1C)C2 11791079 GQBQSGBRHNDKIN-UHFFFAOYSA-N 428.492 3.837 0 50 IHAA COc1cccc(OC)c1-c1cnnc(N2CCC[C@@H](C(=O)CCc3ccccc3)C2)n1 11953043 NPORQNSMEKZNPJ-LJQANCHMSA-N 432.524 3.974 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2ccccc2OC)C1 12315210 CRAYZZDQYFDMKW-OAQYLSRUSA-N 439.600 3.620 0 50 IHAA COc1cc(OC)cc(C(=O)NC[C@@H]2CCCN(C(=O)c3csc(C(C)C)n3)C2)c1 12836442 UVTHQDKQHYMDFH-HNNXBMFYSA-N 431.558 3.566 0 50 IHAA O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1)Nc1ccc(Cl)cc1 13839605 NKYUOQBQYKWOCJ-XUVXKRRUSA-N 446.979 3.823 0 50 IHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(CCCc2ccccc2)C3)c1 14752902 OCLMCGYKLNPAHT-UHFFFAOYSA-N 444.579 3.823 0 50 IHAA CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3CC)CC2)cc1C 16475304 YXEBVEGZMGCEFC-UHFFFAOYSA-N 430.570 3.996 0 50 IHAA Cc1ccc(OC(=O)C[C@H]2CS(=O)(=O)C[C@@H]2CC(=O)Oc2ccc(C)c(C)c2)cc1C 25558345 FQRDNFLOCBDDPS-PMACEKPBSA-N 444.549 3.872 0 50 IHAA CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C2=C1C(=O)OC2 169758985 GLUZONJNACFPCS-QHCPKHFHSA-N 449.507 3.526 0 50 IHAA Cc1ccc2c(C)nc(N3CCC[C@H](C(=O)NC45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)C3)nc2c1 244633353 GBLWCEAUQSPTHO-WAVALFDVSA-N 434.584 3.663 0 50 IHAA Cc1c(CCC(=O)N(C)C[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2c(C)c(O)ccc12 253412642 RPJDHOMFOULMDT-GHTZIAJQSA-N 426.557 3.771 0 50 IHAA biogenic O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1cncc(C(=O)NC[C@@H]2[C@H]3Cc4ccccc4[C@H]32)c1 486749266 ZQGXEEQNCMRNSH-HXPCJYLWSA-N 449.554 3.713 0 50 IHAA CN(C[C@H](O)COc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2c(c1)SCC(=O)N2 1471149934 HFMOVGIHGVHOOS-AWEZNQCLSA-N 441.336 3.550 0 50 IHAA COC(=O)c1cc(S(=O)(=O)NCc2noc(-c3ccccc3)c2C)sc1Cl 2325819046 PAONKSOQBZMAHC-UHFFFAOYSA-N 426.903 3.630 0 50 IHAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2)c(C)c1 1134297 YONHROCRRDZDAI-UHFFFAOYSA-N 426.538 3.712 0 50 IHAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CCCCC1 1181812 IJSMFULWFZPDPQ-UHFFFAOYSA-N 437.359 3.657 0 50 IHAA COCc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)ccc1OC 6241199 RRMSPNKGBOSWLD-KXBFYZLASA-N 447.557 3.649 0 50 IHAA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1[nH]nc2c1CCCC2 11785220 PUXIXYAPSDZLEM-AVRDEDQJSA-N 442.519 3.594 0 50 IHAA O=C(NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F)c1ccc(F)cc1 12243003 TWEBLEIDMIIDSM-KRWDZBQOSA-N 444.507 3.789 0 50 IHAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c1 13949219 IAXIVAWACQTDAH-CALCHBBNSA-N 436.599 3.771 0 50 IHAA CC(=O)Nc1cc(CNC[C@@H](C)Cc2ccc3c(c2)OCO3)cc(C(=O)N2CCCC2)c1 14984870 YHJXMSLNAIENLD-KRWDZBQOSA-N 437.540 3.578 0 50 IHAA COC(=O)c1cc(CNC(=O)C2CC2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 14986381 ZNWWYAHRUYCFSP-UHFFFAOYSA-N 426.900 3.823 0 50 IHAA O=C(c1cccc(-c2cccc(F)c2)c1)N1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2 14991296 BLTACXZLNZRAGU-SFTDATJTSA-N 430.435 3.851 0 50 IHAA COCCCn1c(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)cnc1S(C)(=O)=O 20995484 YQYFLSMMCKOPQG-QFIPXVFZSA-N 444.601 3.560 0 50 IHAA Cc1cccnc1CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1 55271587 QVYQWKVCYCNETF-UHFFFAOYSA-N 430.618 3.983 0 50 IHAA Cc1nnc(SCC(=O)N(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)o1 67643380 FTIDDXVCMQSOGY-HXUWFJFHSA-N 443.617 3.939 0 50 IHAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(=N)N(c3ccc(CC)cc3)C2=O)cc1 170623895 MDKVWEDSOGHXPJ-SFHVURJKSA-N 425.510 3.838 0 50 IHAA CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1 252513182 XWHFAMPRUKSDRK-YPAWHYETSA-N 447.583 3.535 0 50 IHAA CN1C[C@H](C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2C1=O 468884716 IJSAMSXIOGLMTF-FQEVSTJZSA-N 446.469 3.739 0 50 IHAA O=C(C1=NN(c2ccccc2)C(=O)CC1)N(Cc1ccccc1)C[C@@H](O)c1cccs1 755761595 OWZHLLCAMHQIOE-OAQYLSRUSA-N 433.533 3.993 0 50 IHAA COc1c2occc2c(OC)c2c(=O)cc(C(=O)NCc3ccc4c(c3)nc(C)n4C)oc12 824528204 GYOUVQMTLNXPNH-UHFFFAOYSA-N 447.447 3.682 0 50 IHAA CC(C)(C)c1nc(N2CCC[C@H](n3cccn3)C2)cc(N2CCC[C@H](n3cccn3)C2)n1 2325723686 UZNXNVVKIJUSDA-PMACEKPBSA-N 434.592 3.850 0 50 IHAA Cc1ncsc1C(=O)N=[S@](C)(=O)C1CCN(c2nc(-c3ccccc3)ns2)CC1 2332239164 YYPYWZWHYNHOGU-GDLZYMKVSA-N 447.611 3.877 0 50 IHAA CCCc1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2[C@H]3Cc2cccc(OC)c2)no1 2356157506 NVYRZHIPCDPFFX-IMWIBFENSA-N 447.535 3.841 0 50 IHAA COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 947817 ZTMLXHKKPRZFDP-LJQANCHMSA-N 428.535 3.511 0 50 IHAA CCc1c(C)sc(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C(=O)OC 2853033 MSYCKCXYXKNBOY-UHFFFAOYSA-N 447.582 3.687 0 50 IHAA CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2C(N)=O)c1=O 8613969 NJFHSAYIXSAFQX-UHFFFAOYSA-N 438.487 3.948 0 50 IHAA CCn1nc(C)c(CNCc2cccc(OC[C@H](O)CN(C)C3CCCCC3)c2)c1C 11840171 SGZRVCUCPYYSJI-HSZRJFAPSA-N 428.621 3.814 0 50 IHAA O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)N1 12097162 BGOYXJBRSWOHER-HSZRJFAPSA-N 443.906 3.542 0 50 IHAA O=C1C[C@@H](C(=O)N2CCC3(CC[C@H](CNC(=O)C4CCCCC4)O3)CC2)c2ccccc21 12184635 NQRQALAYCFQWSX-DENIHFKCSA-N 438.568 3.593 0 50 IHAA CN(Cc1cnc2ccccn12)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12 12432239 WZJIPRVYCBNHOB-UHFFFAOYSA-N 438.535 3.886 0 50 IHAA Cc1cc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)c(C)s1 12458280 RTSMIQUNUAKKLK-UHFFFAOYSA-N 427.551 3.759 0 50 IHAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(OCCO)c2)CC1 12458855 BUYLVGOAHKLHJG-UHFFFAOYSA-N 427.541 3.672 0 50 IHAA O=C1CN(Cc2c(F)cccc2F)C[C@H](OCc2ccccn2)CN1C1CCCCC1 14532891 SYCDRJPROHVPPS-FQEVSTJZSA-N 429.511 3.922 0 50 IHAA O=C1C[C@H](Nc2ccc(I)cc2)C(=O)N1c1cccc(Cl)c1 100513582 KCKKJVPHCQUOBE-AWEZNQCLSA-N 426.641 3.689 0 50 IHAA CC(C)(C)OC(=O)NCc1cc(NC(=O)CN2CCCCC2=O)cc(C(F)(F)F)c1 225629116 TVJZQBICAOYCQB-UHFFFAOYSA-N 429.439 3.681 0 50 IHAA C[C@@H]1[C@@H](NC(=O)[C@H](C)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)CCC[C@H]1C 229754024 GEOGMSHZSONSMG-DRMAHVMPSA-N 427.511 3.740 0 50 IHAA CCOC(=O)c1nc(NC(=O)c2cccc(OCc3cccnc3)c2)sc1C(C)=O 253425180 BGNCDRGXBXSONK-UHFFFAOYSA-N 425.466 3.749 0 50 IHAA COc1ccc(Cc2nc3ccccc3n2C2CCN(C(=O)c3cnsn3)CC2)cc1 299762183 RXKRCAAOUMKCBO-UHFFFAOYSA-N 433.537 3.965 0 50 IHAA COCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1 730512238 GSXKMBMDNQSIJZ-IBGZPJMESA-N 449.429 3.997 0 50 IHAA CC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2nc(-c3cc(F)c(F)c(F)c3)no2)C1 767891051 OSKDCHVUPKYFBY-LBPRGKRZSA-N 426.439 3.891 0 50 IHAA O=C1C[C@H](CNc2cncc(SCc3ccccc3)n2)CN1CCOC1CCCC1 1875258335 NHKPCBIGTZJJGH-LJQANCHMSA-N 426.586 3.989 0 50 IHAA O=C(NCc1nc2cc(Br)cnc2[nH]1)c1ccc(CN2CCCCC2)s1 2325745111 HLVHYHCYJGLVEH-UHFFFAOYSA-N 434.363 3.698 0 50 IHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1 676325 PUTXYCCTXCXXAX-UHFFFAOYSA-N 447.875 3.851 0 50 IHAA COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccccc2)cc1OC 1109193 BCAKBCGFTBWMNE-UHFFFAOYSA-N 444.484 3.677 0 50 IHAA COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccco3)c2)c2ccccc12 1118559 PQRLGLOLWLSQKT-UHFFFAOYSA-N 430.464 3.987 0 50 IHAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Cn2ccnc2-c2ccccc2)C1 11820182 RRMWMCULZZZDQG-AREMUKBSSA-N 431.536 3.965 0 50 IHAA 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COC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1 1172710 ASNCTYGIGVACJU-UHFFFAOYSA-N 448.504 3.783 0 50 IHAA CCCCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1I 2813313 ANQMRALHVCDNLZ-JXAWBTAJSA-N 448.304 3.978 0 50 IHAA CCc1ccccc1NC(=O)C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)Nc1ccccc1CC 6142099 MCGIMKMNMDEYAU-WOJBJXKFSA-N 442.581 3.830 0 50 IHAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 6731662 HSSIJAFAYFFVJM-HVIDBACLSA-N 435.841 3.896 0 50 IHAA CCOc1c(Br)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC 8863540 WVDIMIHDBWZJQG-UHFFFAOYSA-N 437.294 3.511 0 50 IHAA COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3ccccn3)c2N1 9060615 XQQPPTYTLWMPJX-AEFFLSMTSA-N 431.418 3.877 0 50 IHAA O=S(=O)(NC[C@H]1CCC2(CCN(C/C=C/c3ccccc3)CC2)O1)c1ccccc1 11839573 MYSLTNGUQJSSOT-HWWNHIDJSA-N 426.582 3.692 0 50 IHAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CC12CCN(C(=O)CSc1ccncc1)CC2 12025250 FPFVNTWIAOXGSX-OAQYLSRUSA-N 447.564 3.627 0 50 IHAA Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 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AOAADKOKCFCADS-GOSISDBHSA-N 429.948 3.735 0 50 IHAA CC1(C)C[C@@]1(CN1CCC(=O)N(CCn2c(=O)oc3ccccc32)C1=O)c1ccccc1 1875329360 RXEUYZLMRHCBSS-RUZDIDTESA-N 433.508 3.617 0 50 IHAA Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)cc1 1157411 VKRHCYROFVQHSM-HSZRJFAPSA-N 446.528 3.579 0 50 IHAA aggregator CCOC(=O)c1c(NC(=O)[C@H]2CC(Cl)=CC[C@H]2C(=O)O)sc2c1CC(C)(C)OC2 2476668 HIQUIXTUNZZPLW-NEPJUHHUSA-N 441.933 3.948 0 50 IHAA COc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(C)cc2)cc1 2975749 CNGBRBNZNCXRAG-UHFFFAOYSA-N 432.586 3.996 0 50 IHAA Cc1ccc(SCCNC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1 2984150 VVHADBJCAXBZLR-UHFFFAOYSA-N 428.579 3.823 0 50 IHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1 11933356 FYJSARQXVLJNFA-HNNXBMFYSA-N 430.936 3.824 0 50 IHAA Cc1nc([C@@H](C)NC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)cs1 11995968 URGOOVJNJOCITI-CYBMUJFWSA-N 430.537 3.992 0 50 IHAA COc1ccc(CCN2C[C@@H](C(=O)NCCc3ccc(C(F)(F)F)cc3)CCC2=O)cc1 12089813 VVEQDMDCWWACAO-IBGZPJMESA-N 448.485 3.854 0 50 IHAA CCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1 12245201 XYBCAOQSBDAUJE-LJQANCHMSA-N 431.536 3.710 0 50 IHAA COc1ccc(CCN2C[C@@H](C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)cc1 12429850 PYUKJNYKXDNVIC-IBGZPJMESA-N 448.485 3.854 0 50 IHAA CCCCn1c(CN(C)Cc2c(C)nn(C)c2C)cnc1S(=O)(=O)CCCC(C)C 12439006 JATPXEWSXYOXKW-UHFFFAOYSA-N 437.654 3.875 0 50 IHAA O=C(CCc1cnccn1)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 14964203 QBALZCCVLFQJEU-UHFFFAOYSA-N 448.611 3.909 0 50 IHAA O=C(c1cnn(-c2nccc(-c3cccs3)n2)c1C1CC1)N1CCN(C2CCCC2)CC1 15068709 ZFTZDKATEMINAW-UHFFFAOYSA-N 448.596 3.969 0 50 IHAA O=C1CC[C@@](CCC(=O)N2CCCC[C@@H]2c2cccnc2)(Cc2ccc3c(c2)OCO3)N1 15068790 QZLZUWQNVPPIPT-CJFMBICVSA-N 435.524 3.536 0 50 IHAA COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1 16488165 HGHVERPRLQGGQW-UHFFFAOYSA-N 449.389 3.849 0 50 IHAA O=C(NCc1ccccn1)c1cc(S(=O)(=O)NC2CCCC2)c(Cl)cc1Cl 16607441 GCLAEMLLYHTLDU-UHFFFAOYSA-N 428.341 3.539 0 50 IHAA COc1cccc(CN2CCN(Cc3c(C)cc(C)cc3-n3cccn3)C[C@@H]2CCO)c1 19222683 JJNQQYAZUQNRQG-QHCPKHFHSA-N 434.584 3.567 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)CCOc2ccc(C)cc2)n1Cc1ccccc1 20912887 JWUBLJCOJXZKDM-UHFFFAOYSA-N 427.570 3.544 0 50 IHAA OCC[C@H]1CN(C2CCN(c3ccc(Cl)cc3)CC2)CCN1CCc1ccccc1 23374517 HKZXNGBUTFXITE-VWLOTQADSA-N 428.020 3.920 0 50 IHAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(CC[C@H](C)O)CC1 39393595 JHKUGBWXJHEUQL-NVQXNPDNSA-N 425.617 3.624 0 50 IHAA CCC(=O)[C@@H]1CCCN(Cc2cnc(S(=O)(=O)CC)n2CCCc2ccccc2)C1 55119934 XITJOIFERHRHGM-HXUWFJFHSA-N 431.602 3.501 0 50 IHAA Cc1ccc(NC(=O)c2cc3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc2C)cc1Cl 67630370 VCFHZUILWZGDNE-UHFFFAOYSA-N 434.883 3.656 0 50 IHAA CN(C)Cc1ccc(S(=O)(=O)NC(=O)CCc2cccc(OC3CCCC3)c2)cc1 170617238 PILXNSCPPXKOTF-UHFFFAOYSA-N 430.570 3.507 0 50 IHAA CC(=O)N1CSC(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)=N1 241287123 LKCPQKYSMKBQTR-UHFFFAOYSA-N 425.901 3.746 0 50 IHAA O=C(CS(=O)(=O)CCCc1ccccc1)Nc1cccc(-c2noc(C(F)F)n2)c1 253421749 OMWYFMSZYBXPRC-UHFFFAOYSA-N 435.452 3.660 0 50 IHAA CN(C)CC(C)(C)CNC1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 299785810 OELVLQFHWODQRU-UHFFFAOYSA-N 444.645 3.634 0 50 IHAA C[C@@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)c1cc(F)ccc1-n1cccn1 475535949 ZGOUYAWGMMYJBO-KRWDZBQOSA-N 435.503 3.759 0 50 IHAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)N[C@H](C)Cc3ccncc3)cc2)C1 492908726 AQJNGRYBQMFZKM-KZNAEPCWSA-N 430.574 3.501 0 50 IHAA C[C@@H]1c2c(F)cccc2CCN1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 737700921 SJXLMOBPSSCFQM-AKJBCIBTSA-N 445.494 3.892 0 50 IHAA C[C@]1(c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccccc34)cc2)NC(=O)NC1=O 918584851 MHYSURRJZTWAOO-RUZDIDTESA-N 437.459 3.604 0 50 IHAA Cn1cc(NC(=O)N2CC(Cc3ccccc3C(F)(F)F)C2)cc(Br)c1=O 1319520196 LLOCYSQEXCQTPL-UHFFFAOYSA-N 444.251 3.873 0 50 IHAA C=CC(=O)N1CCC(C(=O)N2CCC(N3CCc4ccccc43)CC2)(c2ccccc2)CC1 1776004671 XKIDNDNDCRGQJD-UHFFFAOYSA-N 443.591 3.787 0 50 IHAA COc1cc(-c2nc(-c3cccc(OC)c3O)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526523 KNAFUYBUPXKBPV-UHFFFAOYSA-N 436.420 3.806 0 50 IHAA CC(C)n1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nn1 1875317475 ZQIHKDQKNFROIC-UHFFFAOYSA-N 425.923 3.627 0 50 IHAA O=c1oc2ccc(Br)cc2cc1C1=Nn2c(nc3ccccc3c2=O)SC1 633686 UVGLOVVIKNJCRW-UHFFFAOYSA-N 440.278 3.624 0 50 IHAA COc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)cc2)cc1 652719 XYIBKRXVGOHKHF-HXUWFJFHSA-N 426.366 3.695 0 50 IHAA CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1 1248585 KKSGMDHECXTUMM-UHFFFAOYSA-N 447.520 3.955 0 50 IHAA COc1ccc(CNCCCc2cccnc2)cc1OC[C@H](O)CN1CCCCCCC1 11821282 ZXTCHIXLWPSVSR-XMMPIXPASA-N 441.616 3.818 0 50 IHAA COCCn1c(CN(C)Cc2sccc2C)cnc1S(=O)(=O)CC1CCCCC1 11936246 AIUPNYGSVYQBMX-UHFFFAOYSA-N 439.647 3.885 0 50 IHAA COCc1c(C(=O)NCc2ccc(F)cc2)cnn1-c1nccc(-c2ccccc2OC)n1 12038556 JNIKBAPWKVZAMZ-UHFFFAOYSA-N 447.470 3.553 0 50 IHAA COc1ccc(CNCCCc2cccnc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12434847 PERIIMWQPZOLHK-RUZDIDTESA-N 449.595 3.684 0 50 IHAA CCN(Cc1ccc(OCCO)cc1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 12477858 CIZVKSLAEFDODK-XMMPIXPASA-N 426.601 3.843 0 50 IHAA COC(=O)c1cc(-c2cn(C)nc2C)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645244 BVAYSZABFRKPLL-UHFFFAOYSA-N 430.390 3.669 0 50 IHAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)CO)cnc2n1CCC(C)C 14752327 HENRZUIEYZWGOG-CQSZACIVSA-N 428.489 3.507 0 50 IHAA C[C@H](CCc1c[nH]c2ccccc12)N1CCc2c(c(C(=O)NCc3cccnc3)nn2C)C1 14752646 SLZQAHHRBCJRPP-GOSISDBHSA-N 442.567 3.606 0 50 IHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c1ccc(Oc2ccccc2)cc1 15836211 HMROQDWGJRQOAZ-UHFFFAOYSA-N 440.477 3.582 0 50 IHAA Cc1nc(CN2C[C@H](OCc3ccncc3)CN(Cc3sccc3C)CC2=O)cs1 19789864 YEHPDFOUSGMURP-HXUWFJFHSA-N 442.610 3.646 0 50 IHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101190658 LPNOYEFPIFIARZ-YHDSQAASSA-N 448.906 3.696 0 50 IHAA O=S(=O)(c1csc(-c2ccc(Br)cc2)n1)N1CCO[C@@H]2CCCC[C@H]21 230059451 AYMRJRDJJQJWPU-HUUCEWRRSA-N 443.388 3.905 0 50 IHAA CCc1c(C(=O)Nc2cc(I)cc(C(=O)O)c2)[nH]c(C)c1C(C)=O 237111931 FIRQOXNMRKJISR-UHFFFAOYSA-N 440.237 3.643 0 50 IHAA CC(C)c1ccc(N2C(=O)[C@H](CCC(=O)NCCCc3nc4ccccc4[nH]3)N=C2O)cc1 252482298 DCOQFQYJVJWCRX-NRFANRHFSA-N 447.539 3.845 0 50 IHAA Cc1ccc(OCc2cccc(C(=O)Nc3ccc(C(N)=O)cc3OCC(F)F)c2)cn1 253427877 FJFDBOIWELQSLZ-UHFFFAOYSA-N 441.434 3.964 0 50 IHAA Cc1cccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c1 637327 VDUNHARIVIXNMS-UHFFFAOYSA-N 434.565 3.667 0 50 IHAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1 1059210 PAEFEIYCYYYYJE-UHFFFAOYSA-N 438.505 3.763 0 50 IHAA COC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccc(C(=O)OC)cc3)cc2oc1=O 1120423 PMQCBIQGMGMOJM-UHFFFAOYSA-N 430.840 3.836 0 50 IHAA biogenic O=S1(=O)C[C@H]2SC(N(Cc3c(F)cccc3Cl)c3ccccc3F)=N[C@@H]2C1 2705710 DEVCPJJPBHURQL-NVXWUHKLSA-N 428.913 3.893 0 50 IHAA O=C1c2ccccc2C(=O)N1Cc1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 2855478 XJFLDBXGJIUXRA-UHFFFAOYSA-N 426.881 3.937 0 50 IHAA Cc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1 9276479 LOUXQBLNNNNEHB-UHFFFAOYSA-N 439.581 3.831 0 50 IHAA O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 11697508 UIPDLJXVEPUFGH-UHFFFAOYSA-N 428.418 3.596 0 50 IHAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)c2csc(C)n2)c2c(c1)nc(C1CCC1)n2C 11881291 XFPLKKWFBAVGGH-LBPRGKRZSA-N 441.557 3.682 0 50 IHAA CCN1CCC[C@@H]1CNC(=O)CCC1CCN(CC2=Cc3cccc(OC)c3OC2)CC1 11933804 GYNZHPBDOZVAOX-HSZRJFAPSA-N 441.616 3.564 0 50 IHAA CC(=O)c1cc(CN2CCC[C@H](CNS(=O)(=O)c3cccc4cccnc34)C2)cs1 11952248 XRVJOLWOLZAWSK-QGZVFWFLSA-N 443.594 3.689 0 50 IHAA O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2ccccc2Cn2cccn2)CC1 12072324 CBFVTJURJYKUJJ-UHFFFAOYSA-N 440.551 3.968 0 50 IHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1)c1ccccc1 12577014 IYPADUNBLAJCPZ-QHCPKHFHSA-N 446.511 3.583 0 50 IHAA O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2c(Cl)cccc2Cl)CC1 19637802 SYRZDTOLESCFSL-UHFFFAOYSA-N 443.381 3.505 0 50 IHAA CCS(=O)(=O)c1ncc(CN(C)[C@H](C)c2cccc(OC)c2)n1Cc1ccccc1 55167793 NWQQHZGIMZLQPL-GOSISDBHSA-N 427.570 3.927 0 50 IHAA O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(n2cc(-c3nc(C4CC4)no3)nn2)CC1 169777524 WQKMORDULWKPFH-UHFFFAOYSA-N 448.405 3.581 0 50 IHAA COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)[C@H](OC)c1ccc(F)cc1 252511429 GRDKKWFQNXNNII-ZKYUUJBMSA-N 448.922 3.985 0 50 IHAA Cc1c(NC[C@@H](NCc2ccccc2)C(F)(F)F)nn2c(C(F)(F)F)nnc2c1C 253420381 WONKZRAPGQZMBA-CYBMUJFWSA-N 432.372 3.893 0 50 IHAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c1=O 299793733 HHMYZUGKNVPDEO-QHCPKHFHSA-N 444.535 3.628 0 50 IHAA O=C1C[C@H](C(=O)N2CCC[C@H](NC(=O)c3ccc4ccccc4c3)C2)c2ccc(F)cc2N1 446617247 KGUHPJXDCCRRIJ-UNMCSNQZSA-N 445.494 3.826 0 50 IHAA COc1cccc(C(=O)N2CCN([C@H]3CCN(c4ccc(Cl)cc4Cl)C3=O)CC2)c1 475048764 OXNONOUHJHOENS-FQEVSTJZSA-N 448.350 3.565 0 50 IHAA O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 888105542 NUQZOAUVAAOIHE-HQMSXXKGSA-N 425.960 3.980 0 50 IHAA COc1cn(-c2ccccc2)nc1C(=O)N[C@H](CC(=O)O)c1ccc(C(F)(F)F)cc1 1875347515 OOUVLHNHFQFLLT-MRXNPFEDSA-N 433.386 3.846 0 50 IHAA C=CC(=O)N1CCC(C(=O)N2CCC[C@](O)(c3ccccc3)CC2)(c2ccccc2)CC1 1875369437 NYOPIELFERGCHF-HHHXNRCGSA-N 432.564 3.633 0 50 IHAA Cc1cc(F)ccc1-c1ccc(C(=O)N=S2(=O)CCC3(CC2)CNCCO3)cc1F 2325827563 KEPYSSABEWETIU-UHFFFAOYSA-N 434.508 3.701 0 50 IHAA Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cnccn1 2865798 FPMVSBRSQXBFKX-UHFFFAOYSA-N 432.509 3.582 0 50 IHAA COc1ccccc1/C=C/CN1CCC[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 12373766 VAGTZIHJUILQTO-BWAMLYQTSA-N 448.611 3.944 0 50 IHAA Cc1ccc(C)c(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c1 14185910 SQMQPRAKTBTOPN-UHFFFAOYSA-N 441.018 3.772 0 50 IHAA C[C@H](NC(=O)C1CC1)c1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 14880757 DBKWWKVYHCLYDD-IBGZPJMESA-N 429.568 3.556 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2cccc(F)c2)C1 14958462 RYDHEAXFQMDPTG-FQEVSTJZSA-N 427.564 3.750 0 50 IHAA Cc1n[nH]cc1C(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 67895508 BANYVSQNVRTRCV-UHFFFAOYSA-N 430.936 3.728 0 50 IHAA O=C(NCCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1 252512197 NZHOKSXVOVXFFI-UHOSZYNNSA-N 434.462 3.872 0 50 IHAA COc1ccccc1[C@H](O)CNC(=O)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 916466987 MJXLVTLKEOBAKA-FYYLOGMGSA-N 448.498 3.958 0 50 IHAA O=C(O)c1ccn(-c2cccc(NC(=O)c3nn(-c4ccccc4F)c4c3CCC4)c2)n1 1319226136 AWJYMRYAPPZLKA-UHFFFAOYSA-N 431.427 3.636 0 50 IHAA FC(F)(Oc1ccccc1)c1nnc(N2CCC[C@]3(CCCCO3)C2)n1C[C@H]1CCOC1 1875253185 OXHRLHMEVOUQEC-XMSQKQJNSA-N 448.514 3.982 0 50 IHAA COC(=O)N1CC[C@H](CNC(=O)N2C[C@H](c3ccccc3)O[C@@H](c3ccc(F)cc3)C2)C1 1875257509 ZZUFSRQZYCIWTD-ZPMCFJSWSA-N 441.503 3.738 0 50 IHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1coc2cccc(O)c12 1875288379 YVQVCMPJXAMHDD-AWEZNQCLSA-N 440.463 3.860 0 50 IHAA COC[C@@H](C)NS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391242 SCXCZGRHAHLWIE-GFCCVEGCSA-N 440.447 3.705 0 50 IHAA Brc1ccc(-c2nc(=NCC3(c4ccc5c(c4)OCO5)CC3)cc[nH]2)nc1 2325861847 AGSMPXVHBSMSDI-UHFFFAOYSA-N 425.286 3.595 0 50 IHAA Cc1cc(OCC(=O)NS(=O)(=O)c2csc(-c3ccccc3)n2)cc(C)c1Cl 2325866464 LZQAHYVZEAJNGR-UHFFFAOYSA-N 436.942 3.964 0 50 IHAA O=C(Nc1ccc(I)cc1C(=O)Nc1ccncc1)c1cccnc1 644222 XQUPVLCTYREOBZ-UHFFFAOYSA-N 444.232 3.586 0 50 IHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1cc(C)cc(C)c1 1066548 DQWXYSXBUAENBH-UHFFFAOYSA-N 442.537 3.725 0 50 IHAA Cn1c(=O)c2c(nc(NCCC3=CCCCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O 1069343 DEEQPLYOSPFRCZ-UHFFFAOYSA-N 445.926 3.577 0 50 IHAA Cc1cc(C)c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c(C)c1 1144065 XMZFEHGXJIOUFJ-UHFFFAOYSA-N 425.348 3.779 0 50 IHAA Cc1ccc(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CC(C)C)c(C)c1 2786062 HCQGSIACNAXCOQ-DJKKODMXSA-N 425.558 3.604 0 50 IHAA O=C(Nc1ccc(I)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 3072843 HCHSUFZHGMFPEP-LLVKDONJSA-N 440.668 3.936 0 50 IHAA CC(C)(C)OC(=O)N1C[C@H](Cc2cccc(I)c2)C[C@H]1C(=O)O 4241483 VQERMIXCSDCMKD-OCCSQVGLSA-N 431.270 3.544 0 50 IHAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccccc2F)cc1 8958871 VEFWQFRQBFRZDT-HXUWFJFHSA-N 443.544 3.613 0 50 IHAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 11819741 POLNUOLXGROHOF-UHFFFAOYSA-N 446.555 3.534 0 50 IHAA COc1ccccc1CN1CCC[C@@H](CN(CCN(C)C)C(=O)c2ccnc(Cl)c2)C1 11843044 CIXHZHDHGDNTIL-LJQANCHMSA-N 445.007 3.660 0 50 IHAA Cc1cc(C)n(-c2cccc(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c2)n1 11843506 CVZVKVWTCRNSDR-UHFFFAOYSA-N 432.528 3.511 0 50 IHAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)/C=C/c1ccccc1)C2 12034415 QTZMUVWQMOSSAO-BQYQJAHWSA-N 431.561 3.909 0 50 IHAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)c2cc(C(C)C)no2)C1 12315334 UPEVVTFCRGFEGM-FQEVSTJZSA-N 442.604 3.723 0 50 IHAA O=C(NCCc1ccncc1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12318228 MUJAYHSMDBEDAF-UHFFFAOYSA-N 427.552 3.603 0 50 IHAA COc1cc(OC)cc(C(=O)NC[C@H]2CCCN(C(=O)c3csc(C(C)C)n3)C2)c1 12836444 UVTHQDKQHYMDFH-OAHLLOKOSA-N 431.558 3.566 0 50 IHAA CC(C)n1cc(C(=O)N[C@H](C)c2ccco2)c(=O)c(C(=O)N(C)CCc2ccccc2)c1 14952780 BVUMADQYQWYMHG-GOSISDBHSA-N 435.524 3.828 0 50 IHAA Cc1cnc(CN[C@@H]2CCc3c(sc4ncn(CCCc5ccccc5)c(=O)c34)C2)cn1 14955089 BWCKNVZMBQVXLA-LJQANCHMSA-N 445.592 3.836 0 50 IHAA C[C@@H]1CCCN(C(=O)COc2ccc(-c3ccc(F)cc3)cc2CN2CCN(C)CC2)C1 19741978 UMOVXZKHIQKWOT-HXUWFJFHSA-N 439.575 3.877 0 50 IHAA CCOc1ccccc1CN1CCN(C2CCN(c3ccccc3F)CC2)C[C@@H]1CCO 19770854 LYGKEMWTKLRSCL-QHCPKHFHSA-N 441.591 3.762 0 50 IHAA CCCCn1c(CN2CCC(Oc3ccccc3OC)CC2)cnc1S(=O)(=O)CC 55036762 MOQDQRUNMTUBBC-UHFFFAOYSA-N 435.590 3.529 0 50 IHAA COc1cccc(CN2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2=O)c1 55073660 ULTJTFYZBGCHKY-UHFFFAOYSA-N 427.451 3.781 0 50 IHAA CCOC(=O)[C@H](NC(=O)c1cnn(C(C)(C)C)c1)c1c(C)nn(Cc2ccccc2)c1C 170614381 NVBYRMKXCVJIMG-OAQYLSRUSA-N 437.544 3.534 0 50 IHAA O=C(COC(=O)[C@H]1C[C@@H]1c1ccco1)NCC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 241316926 LWCYXXKUUJQDAI-ZUCQDXCYSA-N 436.346 3.776 0 50 IHAA Cc1cnccc1N1CCCN(Cc2cc(-c3ccccn3)ccc2OCC(=O)O)CC1 1506419514 RCTQNGJYNYOVJZ-UHFFFAOYSA-N 432.524 3.628 0 50 IHAA Cc1ccccc1-c1ncc(CN2C[C@H]3CN(Cc4ccns4)C[C@]3(CO)C2)s1 1772817178 LHFVQCBADFAJQD-VGOFRKELSA-N 426.611 3.501 0 50 IHAA C=CC(=O)N1CCC(C(=O)Nc2ccc(OCC(F)(F)F)nc2)(c2ccccc2)CC1 1875370359 LUZLFXKDXSNDEC-UHFFFAOYSA-N 433.430 3.708 0 50 IHAA O=C(Nc1ccncc1)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 630873 HHTXFZBDKUSLFW-UHFFFAOYSA-N 435.427 3.831 0 50 IHAA COc1ccc(CCNC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)cc1OC 803878 QHVGSMBQJNRQTH-UHFFFAOYSA-N 434.521 3.930 0 50 IHAA Cc1ccc(Cl)cc1N(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccccc1 882422 VLEQZMOBTNFPKN-UHFFFAOYSA-N 429.929 3.555 0 50 IHAA COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1I 1051345 LFELKYGIOMRUMU-UHFFFAOYSA-N 441.649 3.893 0 50 IHAA COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1ccc(C)s1 1132198 ISBSKRQFBBSVDH-UHFFFAOYSA-N 427.478 3.561 0 50 IHAA O=C1NC(=O)[C@@](Cc2ccccc2Cl)(C2CCN(Cc3ccc4cccnc4c3)CC2)N1 11786169 ROTRJYVSDBCJGR-RUZDIDTESA-N 448.954 3.921 0 50 IHAA CCOCCCN1C(=O)CC[C@@H]2CN(C(=O)Cc3csc(-c4ccccc4)n3)CC[C@@H]21 11815502 KDLJYTYCLDNRPD-CTNGQTDRSA-N 441.597 3.619 0 50 IHAA COC(=O)c1cc(CNC(=O)c2cc(C)cc(C)c2)cc(NC(=O)Cc2cscn2)c1 11964414 LOLVLEJYDPRJGY-UHFFFAOYSA-N 437.521 3.658 0 50 IHAA Cc1ccc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)s1 11998145 JLEKDLGMLSVIKF-QGZVFWFLSA-N 428.583 3.897 0 50 IHAA CCCCOc1cc(Br)c([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 16474779 FMNLHPZEJHPWGE-MRXNPFEDSA-N 443.363 3.602 0 50 IHAA Cc1nn(C)c(C)c1CN(C)C(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21 20602534 SDZFQVCIVMRVJK-UHFFFAOYSA-N 434.466 3.645 0 50 IHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(SC)cc2)CN1Cc1ccc(Cl)cc1 32577629 BIVUAFRUMRDAHR-UNMCSNQZSA-N 448.032 3.557 0 50 IHAA O=C(C(=O)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1)c1ccccc1 55053354 PEQSYASNOFWUJZ-OAQYLSRUSA-N 445.485 3.701 0 50 IHAA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nc3cccnc3[nH]2)c1 218228902 XUKNVYXNTXLTEN-SFHVURJKSA-N 444.447 3.882 0 50 IHAA O=C(NC1CCCCC1)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)sc2c1CCCCC2 239412380 SPZBOZXUDXQQSR-XNFNUYLZSA-N 442.581 3.746 0 50 IHAA C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 245380718 IOMNXXYDYIJDSE-CEUOSFJWSA-N 438.833 3.739 0 50 IHAA O=C(Nc1cccc(Oc2ccncc2)c1)c1sccc1S(=O)(=O)N1CCCC1 482882995 XPYSWFQCLXNAMJ-UHFFFAOYSA-N 429.523 3.972 0 50 IHAA C[C@@H]1CN(c2ccc(CNC(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cn2)CCO1 499711786 YPKCBCYFTROODG-GOSISDBHSA-N 433.556 3.877 0 50 IHAA COc1ccc([C@H](CC(=O)NCCc2ccc(O)cc2)c2cc3c(cc2O)OCO3)cc1 824654865 QRRWLKWBZVTOCS-FQEVSTJZSA-N 435.476 3.716 0 50 IHAA biogenic O=C(CC1(Cn2cnnn2)CCCCC1)Nc1ncc(Cc2ccc(F)c(F)c2)s1 1354753498 FXJOHYBNJDIENE-UHFFFAOYSA-N 432.500 3.978 0 50 IHAA C[C@]1(c2cccc(CNC(=O)N[C@@H]3CC[C@H](c4ccc(Cl)cc4)C3)c2)NC(=O)NC1=O 1477730666 DESLKNRZARBGEC-XKDCRVNJSA-N 440.931 3.530 0 50 IHAA CCc1c(-c2csc(N3CCN(Cc4conc4COC)CC3)n2)[nH]c(C)c1C(C)=O 1875373263 XEHFWHOLLQLOJG-UHFFFAOYSA-N 443.573 3.668 0 50 IHAA O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1ccc(F)cc1 1079265 KOLAPMZWNHXLQY-UHFFFAOYSA-N 430.553 3.722 0 50 IHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(C)cc1 8425248 WUOXUMCZTWXYRA-ZJYIUVRYSA-N 444.556 3.772 0 50 IHAA Cc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NCCCN3CCCC3=O)c12 12077939 VOCFFUKCNBBTJA-UHFFFAOYSA-N 449.580 3.623 0 50 IHAA O=C(Cn1nc(Cl)ccc1=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12387475 YVWYSVRWJPWQSH-QHCPKHFHSA-N 436.874 3.691 0 50 IHAA CCc1nnc(SCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)o1 12429978 DJNZOFDSZKQYOZ-MRXNPFEDSA-N 429.521 3.879 0 50 IHAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1ccc3[nH]ccc3c1)CC2 14537849 BFQFGZQREMKZOU-UHFFFAOYSA-N 434.418 3.692 0 50 IHAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N[C@@H]2CCOC(C)(C)C2)c1 14995180 IHFSUJKXSRMEFX-GOSISDBHSA-N 431.577 3.569 0 50 IHAA Cc1nc(N2CCC[C@H]2C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)nc2ccccc12 15002961 ODQQMSJZQPDXDD-ZEQRLZLVSA-N 430.552 3.879 0 50 IHAA CCCOc1ccc(-c2nc3s/c(=C/c4ccccc4Br)c(=O)n3n2)cc1 26503112 NWZVZSHCZJRDMG-SFQUDFHCSA-N 442.338 3.917 0 50 IHAA Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)nc(Nc2cccc3ccccc23)n1 54313813 WECMNLVRGATMEM-UHFFFAOYSA-N 429.503 3.812 0 50 IHAA CCOc1ccccc1CN1CCN(Cc2cnc(-c3ccccc3C)nc2)C[C@H]1CCO 104306850 FMRSUABDOZDQOH-XMMPIXPASA-N 446.595 3.920 0 50 IHAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 257370758 WPFPJSLPNDMJTI-BKMJKUGQSA-N 442.515 3.983 0 50 IHAA O=C(NC[C@H]1CCCN(C[C@@H](O)COc2cccc3[nH]ccc23)C1)OCc1ccccc1 796469497 WCYGMWKSLXXOMY-NHCUHLMSSA-N 437.540 3.546 0 50 IHAA CS(=O)(=O)NCC[C@@H]1CCCCN1C(=O)/C=C/c1ccccc1OCc1ccccc1 1441819687 KUPNWBFMTIEAIC-FRFYRWIFSA-N 442.581 3.599 0 50 IHAA COC(=O)c1cnc(N2CCC[C@@H]3[C@H](NC(=O)[C@H](C)CC4CCCC4)C(C)(C)[C@H]32)nc1 1875336499 GOOLYMYMLYRAOT-XCLNPWKQSA-N 428.577 3.589 0 50 IHAA CCc1nc(C)ncc1C(=O)N1CCC([S@@](C)(=O)=NC(=O)c2csc(C)c2C)CC1 2332238614 FPAWIDIAHKXZKA-SSEXGKCCSA-N 448.614 3.569 0 50 IHAA CCOC(=O)c1c(NC(=S)NC(=O)Cc2ccc(OC)cc2)sc2c1CCCC2 675729 ZPZVWMUBAHVDGC-UHFFFAOYSA-N 432.567 3.868 0 50 IHAA CCOc1ccccc1N(CC(=O)Nc1ccc(OC)cc1)S(=O)(=O)c1ccccc1 857854 SDBSDBNQSKVFNU-UHFFFAOYSA-N 440.521 3.928 0 50 IHAA Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1cccc(F)c1 1195972 LCSHIWSDLPRDQT-UHFFFAOYSA-N 428.441 3.885 0 50 IHAA Cc1nn(-c2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(Br)s1 2804149 IVBFDCLNMNSIJL-UHFFFAOYSA-N 426.361 3.792 0 50 IHAA Cc1cccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 2991935 BMQHKZPDLIIYGA-UHFFFAOYSA-N 426.513 3.688 0 50 IHAA O=S1(=O)C[C@@H]2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3F)S[C@@H]2C1 8685129 DEVCPJJPBHURQL-DOTOQJQBSA-N 428.913 3.893 0 50 IHAA C[C@@H](Oc1ccccc1)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 11964766 BHJYHDZBNCPCRF-KNQAVFIVSA-N 426.532 3.923 0 50 IHAA Cc1c(C(=O)N2CCCCCCC2)sc2ncnc(NCCCN3CCCC3=O)c12 11968093 SWVQMCUUASGPOU-UHFFFAOYSA-N 429.590 3.830 0 50 IHAA CC(C)Cn1cc(C(=O)N[C@@H](C)Cc2ccsc2)c(=O)c(C(=O)N2CCCCC2)c1 12190804 MNPHRZBJVBTMFN-KRWDZBQOSA-N 429.586 3.553 0 50 IHAA COc1ccc(C(O)(C(=O)NCCCCOc2ccccc2)c2ccc(OC)cc2)cc1 16675950 NXXXVYDAHTWTHT-UHFFFAOYSA-N 435.520 3.915 0 50 IHAA COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)[C@H]1CCSC1 252477971 YUOVSKVBIIHUEM-RDJZCZTQSA-N 435.640 3.941 0 50 IHAA COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2C(=O)c2cc(-c3ccccc3C(F)(F)F)on2)O1 464560805 ZLSYJTYQYUQPCR-YRINGNFDSA-N 438.402 3.684 0 50 IHAA CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 765178581 YLFGBYJFDPBQPS-DHTSOJEISA-N 441.572 3.757 0 50 IHAA Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc3nc(O)[nH]c3cc2N2CCCC2)CC1 952969312 MXXDGBXURKIXMH-UHFFFAOYSA-N 447.539 3.668 0 50 IHAA Cc1nn2c(CN(c3ccccc3)S(=O)(=O)c3ccccc3)nnc2c2ccccc12 2223483 VTSIEPKEMYNURL-UHFFFAOYSA-N 429.505 3.981 0 50 IHAA COCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 2755673 FCSWWZMUINPGIF-GXTWGEPZSA-N 447.255 3.682 0 50 IHAA COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(I)c1OC 6887037 VBRHVMQKTZRRSX-DHDCSXOGSA-N 449.244 3.961 0 50 IHAA COc1cc(OC)cc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)c1 12035536 QZAYMMOSKSPMSK-UHFFFAOYSA-N 446.960 3.751 0 50 IHAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(C(=O)CCc2cccnc2)CC1 12314620 VYOYFFDZXFNOCZ-UHFFFAOYSA-N 431.540 3.646 0 50 IHAA CCc1ccc(CN2CCC3(CC2)C(=O)N(CCOC)C(=O)N3Cc2ccccc2)cc1 14532295 XEQZSVUTRXNIAB-UHFFFAOYSA-N 435.568 3.694 0 50 IHAA CNC(=O)CCN1CC(=O)N(c2cccc(-c3ccccc3)c2)C[C@H]1Cc1ccccc1 91713575 NXIUFRSENLYSSY-RUZDIDTESA-N 427.548 3.750 0 50 IHAA CCCN1CCN(c2ccc(NC(=O)Cc3ccc4c(c3)OCCO4)c(OCC)c2)CC1 170606085 CVVZCLCUZRGKRL-UHFFFAOYSA-N 439.556 3.570 0 50 IHAA O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 240471627 GDICJEDWBSWSJM-VLOVJHOKSA-N 440.543 3.741 0 50 IHAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3ccncc3)CC2)N(C)C(=O)C2CC2)c1 299788361 UQEGVBCISGUDLK-QLUGYHCRSA-N 447.579 3.822 0 50 IHAA COc1ccccc1-c1noc(CCC(=O)NCCN2CCC[C@@H](c3ccccc3)C2)n1 670451824 GEXWDAGLPLTSBU-HXUWFJFHSA-N 434.540 3.674 0 50 IHAA NC(=O)CN1CCC[C@H](C(=O)N2CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC2)C1 952986542 LVLLIBDEQFXFPN-NRFANRHFSA-N 444.579 3.738 0 50 IHAA C[C@]1(c2cccc(CNC(=O)N[C@H]3CC[C@H](c4ccc(Cl)cc4)C3)c2)NC(=O)NC1=O 1477730664 DESLKNRZARBGEC-BTCOZLQPSA-N 440.931 3.530 0 50 IHAA O=C(N1CCc2ccc([C@@H](O)CN[C@H]3CCCc4ccc(F)cc43)cc2C1)C(F)(F)F 1875309567 CMQJGDIYHQSXIE-SFTDATJTSA-N 436.449 3.973 0 50 IHAA CC(F)(F)CCCS(=O)(=O)NC(=O)c1sc2cccnc2c1Br 1875354132 BBFXTJSAMRFZJJ-UHFFFAOYSA-N 427.292 3.554 0 50 IHAA NC(=O)c1c(N[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)sc2c1CCCC2 731966 AYXKYOGNILIAPP-QFIPXVFZSA-N 433.533 3.777 0 50 IHAA COC(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4 1198706 SZBWDWOXIHPCJX-UHFFFAOYSA-N 432.571 3.755 0 50 IHAA CSCC[C@@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2064708 WHUSFAGRYYWFAT-INIZCTEOSA-N 433.327 3.806 0 50 IHAA COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 2078492 RAOMQBAPIKERCC-UHFFFAOYSA-N 444.597 3.686 0 50 IHAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc3c(c2)CCC3)cc1 2856042 BOLOEHNUAUCQJS-UHFFFAOYSA-N 425.539 3.575 0 50 IHAA COc1ccccc1OC1CCN(C(=O)CC[C@@]2(Cc3ccccc3)CCC(=O)N2)CC1 11839871 AWRCGLBAMXNDMX-AREMUKBSSA-N 436.552 3.737 0 50 IHAA COc1ccc(C(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ncccn4)c3O2)c(OC)c1 11970917 PNFNMIOPHGHUMG-MRXNPFEDSA-N 425.872 3.548 0 50 IHAA O=C(Nc1ccnn1C1CCN(C(=O)CC2=CCCCC2)CC1)c1ccc2c(c1)OCO2 12297400 PDOCUGXWKMNDBC-UHFFFAOYSA-N 436.512 3.918 0 50 IHAA CSc1ncccc1C(=O)N(CCN(C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1 12455883 UUDVEVFYUYNFJA-LJQANCHMSA-N 444.620 3.859 0 50 IHAA COc1cccc(C[C@@]2(C3CCN(C[C@H](C)c4ccccc4)CC3)NC(=O)N(C)C2=O)c1 14880899 IWBRLGJCNOMKDJ-SIBVEZHUSA-N 435.568 3.674 0 50 IHAA CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C(=O)NCc1cccnc1 17095463 DFRQAJMUXISSOO-IRXDYDNUSA-N 427.526 3.549 0 50 IHAA O=C(c1ccc2ccccc2n1)N1CC[C@@H](n2cc(-c3nc(-c4ccccc4)no3)nn2)C1 169750935 ITTJEOOFUBZOEH-GOSISDBHSA-N 437.463 3.631 0 50 IHAA Cc1ccc(-n2nnnc2S[C@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)cc1 463027390 GYMHCQWNQHTKBV-KRWDZBQOSA-N 431.468 3.860 0 50 IHAA Cn1c(C(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)cc2cc(F)ccc21 1857691800 YFRXITGOFFGOGD-UHFFFAOYSA-N 428.485 3.781 0 50 IHAA OC[C@@H](O)C1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1 1875339193 CRVKTJOHOIBFMH-HXUWFJFHSA-N 432.549 3.990 0 50 IHAA COc1cc(-c2noc(C3CCN(C(=O)c4cccnc4)CC3)n2)ccc1OC(F)F 2325725953 MBCMXFISAOXINF-UHFFFAOYSA-N 430.411 3.761 0 50 IHAA C[C@H](Cc1cccc(Br)c1)NS(=O)(=O)c1c(C(=O)O)ccc2ncccc12 2325876056 JKKVANSQDJJEJK-GFCCVEGCSA-N 449.326 3.605 0 50 IHAA CCOc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccccc1 1207244 OKLNQKMSUWPKMB-UHFFFAOYSA-N 438.549 3.939 0 50 IHAA Cc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)Cc2n[nH]c(-c4ccccc4)n2)O3)nc1 11995448 OGEJWVDHVYAYBP-FQEVSTJZSA-N 425.492 3.505 0 50 IHAA CCOC(=O)c1cnn(C)c1NC(=O)[C@H](CC)Sc1cc(-c2ccccc2)ncn1 12000884 JHPJLEDHERICKB-KRWDZBQOSA-N 425.514 3.563 0 50 IHAA Cc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)c2cccc(N4CCCC4=O)c2)C3)n1 12079639 XPCNVRDUZTUVLL-NRFANRHFSA-N 442.519 3.621 0 50 IHAA Cn1c(-c2ccncc2)nc2cc(C(=O)NCCc3ccco3)cc(NC(=O)C3CCC3)c21 12159274 XKPHWLWIAWKXAU-UHFFFAOYSA-N 443.507 3.939 0 50 IHAA O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 12376464 AJWDAMKOZTXGIF-UHFFFAOYSA-N 429.451 3.709 0 50 IHAA biogenic,in-vitro COc1ccc2cc(-c3n[nH]cc3CN3CCC(N4CCC[C@H](CO)C4)CC3)ccc2c1 15069787 OVPWWGRRATUIHG-IBGZPJMESA-N 434.584 3.907 0 50 IHAA COc1ccc(Cl)cc1NC(=O)N1CCN(c2nc(C)cc(N3CCCCC3)n2)CC1 67629781 UBWNBVKBZNHJJD-UHFFFAOYSA-N 444.967 3.791 0 50 IHAA CCOc1ccccc1C(=O)N1CCC2(CC1)NC(c1cccc(Br)c1)=NO2 169754944 WBMOPMRBTLPLEX-UHFFFAOYSA-N 444.329 3.762 0 50 IHAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCC2 225764632 PASIKBWVDYKATA-DSIZOQBWSA-N 428.554 3.761 0 50 IHAA COc1ccc2c(C)nc(N3CCC(NCC[C@@H]4COc5ccccc5O4)CC3)nc2c1 299759870 OIBMKOUXDFXDNJ-HXUWFJFHSA-N 434.540 3.735 0 50 IHAA