smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(OC)c(NC(=O)Cc2c(OC)ccc3cc(Br)ccc23)c1 703763 QMDPLFUDQCQFKP-UHFFFAOYSA-N 430.298 4.809 0 50 IJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1 848684 FTNYQSZVADIGPH-UHFFFAOYSA-N 440.381 4.705 0 50 IJAA O=C(C[C@@H]1C(=O)N(c2ccccc2F)C(=S)N1C1CCCCC1)Nc1ccc(F)cc1 1071147 XNLDTLWQKVGLSO-HXUWFJFHSA-N 443.519 4.628 0 50 IJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NC2CCCCCC2)cc1 1115745 SRYNOOGVTACJTR-UHFFFAOYSA-N 434.989 4.759 0 50 IJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccccc2)cc1 1149702 IUQQLKNHLSYXEF-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 1174685 UGPGNZDGCLBOAX-UHFFFAOYSA-N 449.359 4.505 0 50 IJAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2 1191427 RSQYXSPHLOXREG-QGZVFWFLSA-N 445.342 4.925 0 50 IJAA CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21 8589928 VKQFGKYSIMXMCK-JOCHJYFZSA-N 430.342 4.619 0 50 IJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@H]1CCN1CCOCC1 12466137 CNCVHKZLGZMFSL-FQEVSTJZSA-N 437.506 4.746 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1 13152962 WETZRMDJVYBBJP-UHFFFAOYSA-N 441.500 4.666 0 50 IJAA C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)n1ccc(C(=O)Nc2ccc(F)c(Cl)c2)n1 20617557 QUUAJMGOVNUTMA-SNVBAGLBSA-N 439.249 4.920 0 50 IJAA Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 38529021 GDPXIUSEXJJUGT-XMMPIXPASA-N 440.499 4.713 0 50 IJAA Fc1ccccc1[C@H]1Cn2cnc(-c3nc(-c4ccc(Br)cc4)no3)c2CO1 263616845 KVIXYRLFUFWBLA-QGZVFWFLSA-N 441.260 4.773 0 50 IJAA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H](C)c3ccc4c(c3)CC(=O)N4)cccc2c1=O 916432750 NJASTDRCXHCKCI-MRXNPFEDSA-N 438.483 4.754 0 50 IJAA CC(C)(C)OC(=O)[C@H]1CN(Cc2nc(-c3ccc(Cl)cc3)no2)Cc2ccccc21 1875302924 NZVDUZIZUWHEHH-IBGZPJMESA-N 425.916 4.831 0 50 IJAA C[S@@](=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C4CC4)c23)cc1F 2325715667 DZKLXUFGOAKMEN-WJOKGBTCSA-N 435.480 4.896 0 50 IJAA CC[C@H](NC(=O)/C=C/c1ccc(OCc2cccnc2)cc1)[C@H](O)c1c(F)cccc1F 2325747311 FZJAOKMXHBJXBK-PMLCUOLPSA-N 438.474 4.580 0 50 IJAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1C[C@@H](CCN)c2ccccc21 2325776347 BJXZOMMJUWNDMH-MRXNPFEDSA-N 443.378 4.818 0 50 IJAA COc1ccc(C(=O)Nc2nc(-c3ccc(Br)s3)cs2)c(OC)c1 946520 GNOZEIRSFYJQAO-UHFFFAOYSA-N 425.329 4.904 0 50 IJAA O=C(CSc1ccc(Cl)cc1)Nc1ncc2c(n1)C[C@H](c1cccs1)CC2=O 987029 RVNPOUVIRMGWNJ-LBPRGKRZSA-N 429.954 4.835 0 50 IJAA O=C(NCCc1cccc(Cl)c1)c1ccccc1C(=O)NCCc1cccc(Cl)c1 998667 VPVMPACQPXYTTQ-UHFFFAOYSA-N 441.358 4.938 0 50 IJAA COc1cccc(CC(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)c1 12299069 NQFWNVIIGSDBRH-UHFFFAOYSA-N 438.612 4.643 0 50 IJAA c1ccc(COC2CCN(Cc3ccc4c(c3)CN(Cc3ccccn3)CCO4)CC2)cc1 14975472 FNZRVQYLGPNOTC-UHFFFAOYSA-N 443.591 4.657 0 50 IJAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC(CN2CCOCC2)CC1 67868309 LRRVFBGTFOQUQS-UHFFFAOYSA-N 447.579 4.987 0 50 IJAA CCCC[Sn](CCCC)(CCCC)c1cc(C(=O)OCC)n[nH]1 169822340 IVTNFPBKDVQZLF-UHFFFAOYSA-N 429.193 4.643 0 50 IJAA C[C@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(NC(=O)c2ccc(F)cc2)cc1 225511720 UBUKZNXPSSFNFR-LBPRGKRZSA-N 444.392 4.708 0 50 IJAA CCN1CC2=C(O[C@]3(O)CCN(CC)C[C@H]3[C@H]2c2ccccc2)/C(=C/c2ccccc2)C1 229999495 PYWLMPHRWUDRKH-BNQDLGRVSA-N 430.592 4.504 0 50 IJAA CC1=C(c2ccccc2)[C@]2(C)[C@@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248331509 HJIBMEMUSZKZAV-ZOGFMPDKSA-N 443.591 4.974 0 50 IJAA COC(=O)C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C 257348203 CDAUSDISIHTTHK-DNQZVJBRSA-N 446.584 4.746 0 50 IJAA C[C@H](Cc1ccc(Cl)cc1Cl)Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1 470861793 ZJDUQOGUKHTWJD-SECBINFHSA-N 427.275 4.703 0 50 IJAA Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1 478490946 ZLWLEHRDKLJJEX-LJQANCHMSA-N 437.544 4.911 0 50 IJAA Cc1nc(C(=O)N2CCC[C@H]2C[C@@H](O)c2ccc(F)cc2)nn1-c1ccccc1C(C)C 746251526 MCINLQNSQCCUAD-NZQKXSOJSA-N 436.531 4.567 0 50 IJAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)N[C@H]2CCCc3c(O)cccc32)c1 1875262414 JJVLKXOEWILQRI-AZGAKELHSA-N 446.547 4.724 0 50 IJAA NC(=O)c1ccc(/N=c2/scc(-c3cnccn3)n2[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1 1875328429 RDMQPNDZMHUFBG-ORWGMURYSA-N 445.523 4.596 0 50 IJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(F)cc2)sc(C(=O)N(CC)CC)c1C 656954 QMLJKPTXRLMTEB-JLHYYAGUSA-N 432.517 4.506 0 50 IJAA COc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 1118772 QWWUGMFTKGYALG-UHFFFAOYSA-N 445.544 4.651 0 50 IJAA O=C(NC(=S)Nc1cccc2ccccc12)c1cccc(I)c1 2982314 IIEARHATQPAWAV-UHFFFAOYSA-N 432.286 4.571 0 50 IJAA CCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 2998984 FQRSRMUJASJSPW-UHFFFAOYSA-N 432.958 4.737 0 50 IJAA CCN(CC)CCN(C)C(=O)c1sc2ncnc(N[C@@H](C)c3cccs3)c2c1C 12282482 GIIJHLOWHXVYNN-HNNXBMFYSA-N 431.631 4.648 0 50 IJAA O=C1C[C@H](c2ccccc2Cl)c2c(nc(SCc3ccccc3Cl)[nH]c2=O)N1 12375578 PFBJPPZPGMVHOI-CYBMUJFWSA-N 432.332 4.843 0 50 IJAA Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccccc1NS(C)(=O)=O 13896617 IHILZEIYCCQOIO-UHFFFAOYSA-N 426.563 4.911 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2cnc(N(C)C)s2)C1 14959642 UMHHIFHIDJJKLK-HNNXBMFYSA-N 437.009 4.502 0 50 IJAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1 1875253852 UKLQHRZEGRTKQF-HSZRJFAPSA-N 429.476 4.754 0 50 IJAA O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)[C@@H]1CCc2c[nH]nc21 1875340425 ANEIYBOXYDQXPN-IEBWSBKVSA-N 430.291 4.670 0 50 IJAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1114373 KTGQFSUQKXEJHD-HNNXBMFYSA-N 426.866 4.783 0 50 IJAA Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21 2047503 ZIQFYVPVJZEOFS-UHFFFAOYSA-N 427.291 4.538 0 50 IJAA in-vivo FC(F)(F)Oc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)cc1 2192800 LMHMXTVBVOIDDO-UHFFFAOYSA-N 430.761 4.966 0 50 IJAA Cc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2835309 ROURIPDHLDQFRV-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2ccc(COC)s2)C1 12052321 MLKLFHXVGGRAKX-XMMPIXPASA-N 429.582 4.703 0 50 IJAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1CCOCC1 19720436 BRABMTSFYHWGIO-DEOSSOPVSA-N 426.560 4.977 0 50 IJAA COc1ccccc1-c1ncc(CN(C)[C@@H]2CCCN(CCCc3ccccc3)C2)cn1 20539541 KQADWPUNAAJASL-XMMPIXPASA-N 430.596 4.681 0 50 IJAA C[C@H](NC(=O)CSc1ccc(O)cc1)c1nc(-c2ccc(Br)cc2)c[nH]1 170606013 NANKAUXLIKCBQR-LBPRGKRZSA-N 432.343 4.514 0 50 IJAA CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](OC(C)=O)CC(=O)O3)[C@H]21 223733002 OYNSFDWALRRTFU-QQVNEASTSA-N 446.584 4.766 0 50 IJAA CC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 626967 NPWRDRJOUYXUES-UHFFFAOYSA-N 431.355 4.790 0 50 IJAA CC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1 1010654 BPCFSEBMIVLXKW-UHFFFAOYSA-N 432.476 4.778 0 50 IJAA O=C(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1N1C(=O)c2ccccc2C1=O 1136520 VYTHBKQWOUJVPD-UHFFFAOYSA-N 426.255 4.942 0 50 IJAA Cc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 1157498 XYQUDSJKIUXHJQ-UHFFFAOYSA-N 434.989 4.919 0 50 IJAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1 2511875 XUELKORVLQLLAA-SFHVURJKSA-N 426.538 4.947 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cccc(SC)c3)CC2)c1 11839273 DDQQUBQKQZJALH-UHFFFAOYSA-N 440.609 4.697 0 50 IJAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)Cc1ccccc1F 11998285 ZMJHGJXMCHIIBK-UHFFFAOYSA-N 436.493 4.800 0 50 IJAA O=C(Cc1cscn1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 12149072 OPWCDZJTMOHVDA-UHFFFAOYSA-N 441.560 4.611 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@H](C(=O)c2cccnc2)C1 12458909 SKFFRVPZCBMXKX-INIZCTEOSA-N 439.899 4.522 0 50 IJAA Cn1c(SC[C@@H]2CCCO2)nnc1C1CCN(C/C(Cl)=C/c2ccccc2)CC1 14980627 BISQGTOCBWDVHM-STIKNRRDSA-N 433.021 4.546 0 50 IJAA Cc1cccc(-c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2-c2ccccc2)c1 15989410 SDYCSSRXCSALCA-UHFFFAOYSA-N 425.517 4.772 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCCC3)[C@@H](C(=O)O)C1 19641657 MDZNQBAQTNSFBQ-MSOLQXFVSA-N 444.597 4.685 0 50 IJAA CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F)[C@@H]1CCN(c2ccccc2Cl)C1=O 170624964 FIFZLXLLQBVZQJ-SPYBWZPUSA-N 436.861 4.726 0 50 IJAA CN(C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)[C@@H]1CCN(c2ccccc2Cl)C1=O 252514941 FIFZLXLLQBVZQJ-QMTMVMCOSA-N 436.861 4.726 0 50 IJAA O=C(Nc1ccnn1CC1CC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 763797709 FCQGYQPFADMLFF-UHFFFAOYSA-N 448.324 4.918 0 50 IJAA Cc1c(NC(=O)N[C@H](CCc2ccccc2)CC(F)(F)F)nnn1Cc1ccccc1F 1875336403 CVIFYNYIGZCFFA-GOSISDBHSA-N 449.452 4.849 0 50 IJAA CCOC(=O)c1cc(Oc2nc(C)nc3sc4c(c23)CCC4)cc(C(=O)OCC)c1 628219 DTXRHDLPCGQSIG-UHFFFAOYSA-N 426.494 4.634 0 50 IJAA COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)c1 1052722 PXVLNURHUGBFDM-UHFFFAOYSA-N 439.489 4.915 0 50 IJAA O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc(Cl)c1 1127432 CEGRDJCGRHWFHA-UHFFFAOYSA-N 442.331 4.854 0 50 IJAA COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1Cl 1128970 YVJNIESHKJGMLP-UHFFFAOYSA-N 444.940 4.734 0 50 IJAA O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)N1CCCCC1 1144640 FDZUQYHLBWUJIH-UHFFFAOYSA-N 445.654 4.947 0 50 IJAA CCc1ccc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1183078 VHBAODFIORJKOD-UHFFFAOYSA-N 429.339 4.997 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455751 ABVIEQCPXIOJDM-CVEARBPZSA-N 431.485 4.645 0 50 IJAA O=C(CC1=CCCCC1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12710900 JZCWWLCUPOOCDF-HHHXNRCGSA-N 436.640 4.764 0 50 IJAA CCCc1ccc([C@@H](C)NC(=O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 13323488 WXBHNMSJMDLFAW-QGZVFWFLSA-N 434.411 4.945 0 50 IJAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(C)cc1 13895846 HPYMWSIKIZIJNP-IWIPYMOSSA-N 442.540 4.743 0 50 IJAA CN(Cc1cccc(OC[C@@H](O)CN2CCCCCC2)c1)Cc1cc2cc(F)ccc2[nH]1 15071721 UXLOSEJNBBJNOM-DEOSSOPVSA-N 439.575 4.555 0 50 IJAA Cc1ccc2nc(COc3cccc(C(=O)N(CC(F)F)C[C@@H]4CCC=CO4)c3)cn2c1 170600581 CTGOJAATXGNEDI-NRFANRHFSA-N 441.478 4.622 0 50 IJAA O=C(c1cnc(C2OCCO2)s1)N1CCCCC[C@H]1c1ccc(C(F)(F)F)cc1 807449613 JQJYWLYPPUMQRX-HNNXBMFYSA-N 426.460 4.965 0 50 IJAA CC(=O)Nc1sc(NC(=O)c2cc(-c3ccc(F)cc3)on2)nc1-c1cccs1 1775975571 IUAHHZIGUVMXNV-UHFFFAOYSA-N 428.470 4.876 0 50 IJAA Cc1noc2nc(-c3cccc(Cl)c3)cc(C(=O)Nc3ccc(C(=O)O)cc3F)c12 2325711816 HXWSMKSSTSGRCM-UHFFFAOYSA-N 425.803 4.941 0 50 IJAA Cc1cc(Br)cc2c(C(=O)NC[C@H]3CCCO3)cc(-c3ccccc3)nc12 993245 QDCSTULVTUWHEZ-QGZVFWFLSA-N 425.326 4.882 0 50 IJAA CCOc1ccccc1N1C[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 993262 JDRITSWHWGBZOI-LBPRGKRZSA-N 426.822 4.749 0 50 IJAA COC(=O)c1c(NC(=O)c2cccc(Cn3nc(C)c(Cl)c3C)c2)sc2c1CCC2 1142573 XKKCZTGQSHDFKE-UHFFFAOYSA-N 443.956 4.791 0 50 IJAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(OC)c3)cc12 1788994 SLKILTNEHFLVPL-UHFFFAOYSA-N 449.297 4.895 0 50 IJAA biogenic O=C1C[C@H](Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C(=O)N1c1ccccc1 2835444 OPTMCRNAHJZLKU-INIZCTEOSA-N 429.423 4.587 0 50 IJAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(C)cc1 2937446 REISFJQWTINCJY-JWGURIENSA-N 429.472 4.806 0 50 IJAA O=c1oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)cc2c2c1CCCC2 2991527 UNCYCOKAVJWJBL-UHFFFAOYSA-N 425.289 4.746 0 50 IJAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccncc1)Cc1cccc(O[C@H]2CCOC2)c1 11786064 QBJGNOPWUWSROR-NJFIGMEYSA-N 432.495 4.631 0 50 IJAA Cc1cccc2c(NCc3ccccc3F)nc(CNC(=O)CCc3cccs3)nc12 12124416 BGLDPFVCRUIUNW-UHFFFAOYSA-N 434.540 5.000 0 50 IJAA Cc1nc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)cs1 12244201 UVFVXFNIYAGDLJ-NRFANRHFSA-N 442.606 4.956 0 50 IJAA COc1ccc(-n2cc(CNCc3n[nH]c4c3CCC4)c(-c3ccccc3Cl)n2)cc1 12305200 VJXQTXSJKVXHDV-UHFFFAOYSA-N 433.943 4.703 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc2)cc1 19646506 YAJYPWFLDBNJMO-VWKPWSFCSA-N 447.626 4.607 0 50 IJAA Cc1cc(N2CCN(Cc3ccccc3Cl)CC2)n2ncc(-c3ccc(F)cc3)c2n1 96766512 GGQDQYJIGOJBEG-UHFFFAOYSA-N 435.934 4.819 0 50 IJAA O=S(=O)(Nc1ccc2c(c1)CN(CC(F)F)C2)c1ccc(C(F)(F)F)cc1Cl 225529450 VAOWFMINEKAYJS-UHFFFAOYSA-N 440.821 4.740 0 50 IJAA O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@@H]1CC[C@@H]2CCCC[C@H]2C1 239378410 ORVFSAGTVMLGGL-HRCADAONSA-N 427.595 4.662 0 50 IJAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@]4(C3)OCc3ccccc34)c12 482470444 MWXJZXPBDMSVOV-HHHXNRCGSA-N 438.531 4.605 0 50 IJAA O=C1N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)N1[C@H]1CCCOc2c1ccc1ccccc21 1875263965 ALQXZOYMSZNPJL-GOTSBHOMSA-N 443.478 4.837 0 50 IJAA CC[C@H]1CC[C@H](C(=O)N[C@H]2CN(c3nc(CC(C)C)ccc3C(=O)OC)CC[C@H]2C)CC1 1875336578 HKULUZIAPSXFJW-URFJDIBFSA-N 443.632 4.614 0 50 IJAA Cc1sc(CC(F)(F)F)nc1C(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@H]1C 2325829186 BKLKSABPRGTFNT-PBHICJAKSA-N 425.520 4.539 0 50 IJAA O=Cc1ccc(COc2c(Br)cc(Br)cc2Br)o1 650795 SCGGVCQDZDTWIF-UHFFFAOYSA-N 438.897 4.959 0 50 IJAA Cc1ccc(C)c(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 824420 VPVFSLCPZYDQDE-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2ccco2)c1 1186614 UAXDGWWWAACYHA-JXMROGBWSA-N 441.281 4.955 0 50 IJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccc(Br)cc2)NC(=O)N1 1218650 LETVJRRSAVFCEP-QGZVFWFLSA-N 434.721 4.678 0 50 IJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1449298 ZYMSFAMMMKTLJR-UHFFFAOYSA-N 436.291 4.834 0 50 IJAA COc1ccccc1CC(=O)Nc1ccc(-c2noc(-c3ccc(OC)c(OC)c3)n2)cc1 2849477 JRIBPQQCEQALFP-UHFFFAOYSA-N 445.475 4.611 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc1 8763960 BPYWEFAOMGHYPY-SBUREZEXSA-N 435.549 4.786 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1 12112104 GAQXFRYMVMGMBT-QGZVFWFLSA-N 444.959 4.751 0 50 IJAA COc1ccc(-n2c(CNC(=O)c3cccs3)nnc2SCc2ccccc2)cc1 12243317 NLLJNDUMTLBOOM-UHFFFAOYSA-N 436.562 4.560 0 50 IJAA Cc1ncsc1CCCNC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1 12452132 KTIDYXICFWZIGT-UHFFFAOYSA-N 426.630 4.771 0 50 IJAA COc1cccc(NC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CCCCC3)c1 19641294 UVNSXSUCGKIZBY-CQSZACIVSA-N 444.553 4.717 0 50 IJAA CNC(=O)c1cc2cc(OC)ccc2n1CCN(Cc1ccccc1)Cc1ccccc1 55464299 FLKCMLXIJIZNIG-UHFFFAOYSA-N 427.548 4.712 0 50 IJAA CCCC[C@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(OC)cc1 248151288 HDWMZLOXEHLERX-XOEVLYMDSA-N 430.633 4.696 0 50 IJAA CC(C)=CC[C@]1(C(=O)N2CCC3(CCCO3)CC2)C[C@H]2CC[C@@H]1N2C(=O)c1ccccc1 1704313843 KRCJIJNPVGEHGG-KHVXQDHOSA-N 436.596 4.578 0 50 IJAA CCN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc(C)cc1 1079775 CDMQPIKEIKDMPA-UHFFFAOYSA-N 440.590 4.796 0 50 IJAA Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)n2C)cc1 1134158 OSVUOQVKNOILMG-UHFFFAOYSA-N 445.386 4.901 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2cccnc2)cc1 1321903 JFHXDVDMFYGQIQ-UHFFFAOYSA-N 445.548 4.767 0 50 IJAA C[C@@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)(F)F)cc5C5CC5)nc4c23)C1 2789637 JSQDIVUOXJJSNC-SNVBAGLBSA-N 432.475 4.605 0 50 IJAA O=C(c1ccoc1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11911888 KCYQINUCCACVJG-UHFFFAOYSA-N 433.439 4.641 0 50 IJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3ccoc3)CC2)cc1OC 11912193 CJBHGSWKIQGUHD-UHFFFAOYSA-N 449.482 4.930 0 50 IJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2cnc(N3CCCC3)s2)C1 11997345 KEXNVNQQZXSKBT-GOSISDBHSA-N 430.593 4.822 0 50 IJAA Cc1c(C(=O)N(C)Cc2nc3ccccc3s2)cnn1-c1nccc(-c2cccs2)n1 12122920 FVWDJLUZQBDXMP-UHFFFAOYSA-N 446.561 4.581 0 50 IJAA CCCC(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 13946278 VVEPRWLQZNDZMJ-UHFFFAOYSA-N 441.575 4.906 0 50 IJAA Cc1c(Cl)ccc2c(C(=O)NCc3ccc4c(c3)OCO4)cc(-c3ccccn3)nc12 17097717 ROABQZIZPUAZBM-UHFFFAOYSA-N 431.879 4.917 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)c1 19641767 VBKJHHYTRPAJDV-AREMUKBSSA-N 435.531 4.905 0 50 IJAA CN(C)CCc1c2n(c3ccccc13)[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@@H]2c1ccccc1 71769185 RJLXFVRXSQEPTP-QHWMMSMNSA-N 434.580 4.514 0 50 IJAA Cn1ccnc1[C@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(F)(F)F 221991216 RVJVXPPCISKHTR-ASNMPOLFSA-N 435.284 4.691 0 50 IJAA COCCn1ccc2cc(C(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)ccc21 252488857 JAQMISTZBJDOEW-XMMPIXPASA-N 438.531 4.878 0 50 IJAA CC[C@H](C)[C@@H](C(=O)N[C@@H]1CCCc2c1[nH]c1ccc(OC)cc21)N1Cc2ccccc2C1=O 299754363 DBIUIUGXWXMGLB-VVHBXYOFSA-N 445.563 4.741 0 50 IJAA biogenic C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3csc(C(F)(F)F)c3)cc2)C1 1347765158 QFVCTKWCIMLASQ-STQMWFEESA-N 446.516 4.686 0 50 IJAA Cc1cc(NC(=O)CCc2ccccc2CN)c(C(=O)N[C@H](C)c2ccccc2)cc1F 1875340914 ZCJIBWNUWYRVTQ-GOSISDBHSA-N 433.527 4.655 0 50 IJAA Cc1sc(CC(F)(F)F)nc1C(=O)N(C)[C@@H]1CCN(Cc2ccccc2)C[C@H]1C 2325829187 BKLKSABPRGTFNT-RHSMWYFYSA-N 425.520 4.539 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc2Cl)cc1 817192 XGMFOEAMJNHFIQ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(C)c1)C2=O)C(=O)c1ccccc1 1120392 SRDXFGDYXFXOPG-HSZRJFAPSA-N 441.483 4.922 0 50 IJAA Cc1cccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 1149163 DQKXBWKDLYBOPF-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cncc(Br)c1 1153051 ZTBXKJNVTRUOCT-UHFFFAOYSA-N 442.704 4.792 0 50 IJAA CCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 2838226 AZLVQHLBLJGNOR-UHFFFAOYSA-N 436.577 4.920 0 50 IJAA 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]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 8234224 QOLRLLFJMZLYQJ-LOBDNJQFSA-N 430.629 4.973 0 50 IJAA biogenic,in-vitro CN1CCC(N2CCC(CN(Cc3ccncc3)Cc3ccc(Cl)s3)CC2)CC1 11874015 ZZHVMUSCMJFNJF-UHFFFAOYSA-N 433.065 4.605 0 50 IJAA COCc1c(C(=O)N(C)Cc2cccs2)c(=O)cc(C)n1Cc1cccc2ccccc12 12051095 NHFSEUOZHUYLRU-UHFFFAOYSA-N 446.572 4.838 0 50 IJAA COc1ccc(-n2ccnc2CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)cc1 12301058 ODMKRDFZDLSMAT-IBGZPJMESA-N 436.531 4.651 0 50 IJAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NC(=O)c2cc(=O)c3ccccc3o2)C1 12747517 XNHVJXTVUDWHHK-IBGZPJMESA-N 431.467 4.561 0 50 IJAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)[C@@H](C)Oc1cccc(Br)c1 16400392 YTZXSXPUESMJRJ-OAHLLOKOSA-N 446.320 4.856 0 50 IJAA CC(C)NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 19645139 YXMIWLIDRUYDAM-ARFHVFGLSA-N 446.613 4.643 0 50 IJAA N=c1n(Cc2ccccc2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl 20064444 KZAVXUAAYVFCBN-GOSISDBHSA-N 442.346 4.717 0 50 IJAA C[C@@H](c1ccccc1)N1CCC(NC(=O)COc2ccc(Oc3ccccn3)cc2)CC1 170629007 ISPYUJYDSWGXEP-FQEVSTJZSA-N 431.536 4.595 0 50 IJAA COCCn1ccc2c(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cccc21 1775968483 JUWOFCFNGYPMJK-MXVIHJGJSA-N 445.563 4.689 0 50 IJAA C[C@H](CNC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)c1cccc(F)c1 1875326816 NTDGAJDQTKELIA-BEFAXECRSA-N 442.535 4.528 0 50 IJAA COc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)C(C)(C)c3cccnc3)c2)c1 2325735674 QFBXSMQBZPHTEG-OUKQBFOZSA-N 430.504 4.763 0 50 IJAA O=C(O)c1csc(CC2CCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)CC2)n1 2325875046 DZMLTVPHBGHURD-UHFFFAOYSA-N 438.336 4.724 0 50 IJAA Cc1cc(C)c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 1118356 FVRAHAQDRVOSGF-UHFFFAOYSA-N 438.549 4.809 0 50 IJAA Cc1cc(I)ccc1NC(=S)NC(=O)c1cccc2ccccc12 1146119 DISQITLEFKISSY-UHFFFAOYSA-N 446.313 4.880 0 50 IJAA O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 2477893 GQDFMPMSQWOYQY-UHFFFAOYSA-N 437.834 4.909 0 50 IJAA CC(C)CC(=O)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3034931 VOZVVBGLMRGGNA-GFCCVEGCSA-N 449.547 4.562 0 50 IJAA O=c1/c(=C/c2cc(Cl)ccc2OCc2ccccc2F)sc2nc3ccccc3n12 8442347 CDDDNUUWUKSUCL-MTJSOVHGSA-N 436.895 4.828 0 50 IJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@@H](c1ccco1)C(F)(F)F 12161969 BDDCLQVNHRSMEZ-XZOQPEGZSA-N 444.453 4.824 0 50 IJAA COc1cccc(NC(=O)CCC2CCN(Cc3ccc(OC(C)C)c(CO)c3)CC2)c1 12205736 OQEPLSOQSMZAOO-UHFFFAOYSA-N 440.584 4.606 0 50 IJAA CSc1ncc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cn1 12307864 JLRGHCINWRWVMJ-NRFANRHFSA-N 425.646 4.640 0 50 IJAA Cc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(Br)c1 13882230 HTJJJBCXHAHSGQ-LWYUSKRHSA-N 449.780 4.937 0 50 IJAA CC(C)C[C@@H]1CC(=O)N([C@]2(C(=O)NC3CCCC3)CC[C@H]3Cc4ccccc4C[C@H]3C2)C1 254756994 QXIPICBQAYJCPL-PSAQOYSPSA-N 436.640 4.894 0 50 IJAA C[C@@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 2325729826 KZBUIRAVYAMBHY-MRHLJLSQSA-N 438.480 4.723 0 50 IJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccc(OC)c2)N2NC=NC2=N3)cc1 635919 FPQUAGOGEBQRCM-LOSJGSFVSA-N 438.487 4.508 0 50 IJAA CCc1ccc(OCc2ccc(C(=O)Nc3cc(C(=O)OC)ccc3C(=O)OC)cc2)cc1 652240 MOCZSQKQWHVGPZ-UHFFFAOYSA-N 447.487 4.654 0 50 IJAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccccc1I 948720 RPLRVXNNZMTCJZ-UHFFFAOYSA-N 438.265 4.730 0 50 IJAA CCOc1c(I)cc(C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 1065484 YPXUZOGEHYLAHB-UHFFFAOYSA-N 445.684 4.913 0 50 IJAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cc2ccccc2o1 1109161 SWDCBWPLPFVRGE-UHFFFAOYSA-N 425.488 4.648 0 50 IJAA CC[C@@H](COC)Nc1ncnc2sc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c(C)c12 12244807 JPZQIWXGTHYBFP-HNNXBMFYSA-N 449.580 4.516 0 50 IJAA CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)C1 14732475 KXRBBJWUTZCUCN-LEWJYISDSA-N 448.529 4.995 0 50 IJAA O=C(NC[C@H]1CCC2(CCN(Cc3ccc4ccccc4c3)CC2)O1)c1cccc(F)c1 14888680 XYCZXFGGTDIDFP-RUZDIDTESA-N 432.539 4.923 0 50 IJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(-c2ccc(F)cc2)cs1 25694727 ZKERBCHQBFCHNR-UHFFFAOYSA-N 429.513 4.915 0 50 IJAA CN(C(=O)c1ccc(COc2ccc(Br)cc2)o1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 170636590 ZMGGWKNGKORATN-QRQLOZEOSA-N 434.330 4.507 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CCCC2 652851 JOOVCSLOQOUPKX-UHFFFAOYSA-N 425.453 4.666 0 50 IJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(C)cc2)cc1 833259 GOVIRTFCCOGCIZ-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Br)cc4)cc3C2=O)c1 1188857 PUMWRHHNGQWCOS-UHFFFAOYSA-N 435.277 4.810 0 50 IJAA CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)c2ccccc12 2887116 XVLIOJKXILHWDE-UHFFFAOYSA-N 444.984 4.711 0 50 IJAA O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc(-c2ccccc2)cs1 8768631 KGFKWLMVPNFLCH-UHFFFAOYSA-N 427.485 4.588 0 50 IJAA Cc1c(C(=O)NCCCN2CCCCC2)oc2ccc3c(c12)[C@H](O)CC1(CCCCC1)O3 9211747 SJXUQMLDFYCBQK-LJQANCHMSA-N 440.584 4.866 0 50 IJAA biogenic C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Br)cc1 11617477 JYTPQIWPCSXUOO-INIZCTEOSA-N 437.337 4.724 0 50 IJAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NS(=O)(=O)c1ccc(Cl)s1 17098758 SWVDQHWSIJQUCS-UHFFFAOYSA-N 434.345 4.856 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 19643606 KYMHDGJYIQGKJF-IRXDYDNUSA-N 445.537 4.738 0 50 IJAA O=C(c1nc2ccc(Cl)cn2c1CNCCc1cccc(F)c1)N1CCCCCCC1 20599071 HBNBSPXWIKVJBV-UHFFFAOYSA-N 442.966 4.865 0 50 IJAA O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)[C@H]1CC(c2c(F)cccc2F)=NO1 170618701 NULNGZVKBUOTJF-HXUWFJFHSA-N 442.466 4.504 0 50 IJAA C=CC(=O)NCc1ccc(C(=O)NC(C)(C)c2ccc(OCc3ccccc3)cc2)cc1 2325888910 KBPSDNKLCLTTRY-UHFFFAOYSA-N 428.532 4.733 0 50 IJAA O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1cccc(Cl)c1 703698 IRWANHNBYISLMX-UHFFFAOYSA-N 447.969 4.500 0 50 IJAA C[C@H]1CC[C@@H](C)N(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)C1 999533 BCKUTQGKCPYHSO-UONOGXRCSA-N 428.458 4.774 0 50 IJAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccccc1O 1068699 VJJIMJBPFQAKHD-HSZRJFAPSA-N 442.298 4.706 0 50 IJAA O=C(Cc1ccccc1)N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 1232899 UVGIHQWBAFAVPG-HNNXBMFYSA-N 437.548 4.883 0 50 IJAA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1cccnc1Cl 1311760 RKPGIXWXFSGHDZ-UHFFFAOYSA-N 429.661 4.953 0 50 IJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccc(F)c1 2982094 BGMWOYHOMRHORQ-UHFFFAOYSA-N 427.888 4.858 0 50 IJAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 2992200 FNTJKZFTPLISSZ-UHFFFAOYSA-N 432.973 4.542 0 50 IJAA Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccc(S(=O)(=O)N4CCCC4)cc23)cc1 3627949 JGRFZPNYCRWSNO-UHFFFAOYSA-N 434.517 4.931 0 50 IJAA COc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cc1F 11838309 ACWWCOOHIAEKGM-UHFFFAOYSA-N 425.529 4.809 0 50 IJAA Cc1c(C(=O)NCC(C)(C)CN(C)C)sc2ncnc(N[C@H](C)c3cccs3)c12 11910331 VQCAQLFPIJIVJV-CQSZACIVSA-N 431.631 4.552 0 50 IJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)c1 12300369 WREKVYRPJYSWGD-HXUWFJFHSA-N 438.616 4.775 0 50 IJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(OCC)c(CO)c2)CC1 12386066 JBZOWZFXOCEXCO-UHFFFAOYSA-N 445.987 4.619 0 50 IJAA CN(CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccco3)C2)cc1 20536082 YBUCRLYWDWRUMG-DEOSSOPVSA-N 432.564 4.885 0 50 IJAA COc1ccc(CN(Cc2ccccn2)C(=O)c2cccs2)cc1OC[C@H]1CCCO1 299779216 KEJLSTJIPQECAO-HXUWFJFHSA-N 438.549 4.552 0 50 IJAA Cc1cc(-c2nc([C@@H]3OCCc4ccccc43)nn2Cc2cccnc2)ccc1-n1cccn1 1875347199 KMOPWKHTHYUFSD-RUZDIDTESA-N 448.530 4.545 0 50 IJAA C[C@@H]1CN(Cc2ccccn2)CC[C@H]1NC(=O)c1ccc2c(ccn2Cc2ccccc2)c1 2325738851 JCGIBIIIBFVKAL-QFQXNSOFSA-N 438.575 4.725 0 50 IJAA Cc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 829751 AXDUQAJICPLNAY-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1sc2cccc(F)c2c1Cl 1054972 SPGPIVMALBFFQD-UHFFFAOYSA-N 438.933 4.731 0 50 IJAA CC[C@@H]1CCc2c(sc3ncn4nc(CCn5nc(C(F)(F)F)cc5C)nc4c23)C1 2790073 QVCJCRZNNQWFIF-GFCCVEGCSA-N 434.491 4.620 0 50 IJAA O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1cccc(C(F)(F)F)c1 2886526 WBRVUUVDRQJHGR-UHFFFAOYSA-N 429.427 4.565 0 50 IJAA O=C(CCC1CCN(Cc2cccn2-c2cccnc2)CC1)NCc1cccc(Cl)c1 12435751 PUBCEHLSQRMMKB-UHFFFAOYSA-N 436.987 4.834 0 50 IJAA COc1ccccc1/C=C/CN1CCC[C@@H](c2ccnc(SCCN3CCCC3)n2)C1 14990106 WGWZJOHWZZOGKE-MECCDNJOSA-N 438.641 4.566 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 15800247 XDVOPDVDSGWZQX-UNOMPAQXSA-N 446.956 4.952 0 50 IJAA CCCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1cccc(C(F)(F)F)c1 16382560 FBFWBVOTAMCOLH-LJQANCHMSA-N 433.430 4.761 0 50 IJAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2CC(C)C)cc1 16474336 MCLLTHVUULDDRV-QFIPXVFZSA-N 437.540 4.606 0 50 IJAA C[C@H]1CN(Cc2ccc(C(=O)Nc3ncc(Cc4ccccc4F)s3)cc2)C[C@H](C)O1 19881236 FMODCWMNFKOSDH-IRXDYDNUSA-N 439.556 4.735 0 50 IJAA O=C(NC1CCN(c2ccccc2C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 1772718110 OYGUNHQJHWHLJO-UHFFFAOYSA-N 442.515 4.892 0 50 IJAA Brc1cc(Br)c(I)c(Br)c1 640454 BEUHDGOCAVMIQO-UHFFFAOYSA-N 440.698 4.579 0 50 IJAA COc1cc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2Cl)cc(OC)c1OC 678982 AAIDPLLHEWRZBS-UHFFFAOYSA-N 449.743 4.799 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(F)cc2)cc1 786535 WNLWMHJLUSDOQV-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1 2198661 HTKVFMQOGZXWSV-HZHRSRAPSA-N 429.545 4.668 0 50 IJAA COc1ccc(CNC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)cc1OC 6429589 NDGXCWSQUWKQCM-UHFFFAOYSA-N 427.504 4.861 0 50 IJAA C[C@@]12C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 9371723 AILZYYFTVCEUHR-HNFJXWQSSA-N 443.886 4.825 0 50 IJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1 9972725 CHBSFJVFMYDDOV-VWNXMTODSA-N 445.588 4.952 0 50 IJAA CSc1ccccc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 12050613 BBSJQZHPBOZSJC-MRXNPFEDSA-N 432.536 4.636 0 50 IJAA C/C=C(\C)CN1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 14993805 YVPNHBCTSRUIEN-MBUVPWSJSA-N 426.630 4.743 0 50 IJAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccsc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 17103082 LJLLSOGOAZKNQU-UONOGXRCSA-N 439.320 4.913 0 50 IJAA Cc1cccc(C)c1Oc1ccccc1NC(=O)C(=O)Nc1ccc(N2CCCC2)nc1C 225687615 GLHDCZLRMQEMIX-UHFFFAOYSA-N 444.535 4.977 0 50 IJAA O=C(Nc1cccc(CNCc2nc(-c3cccc(Br)c3)c[nH]2)c1)C1CCC1 236664594 NNFGPVWRSBYRDB-UHFFFAOYSA-N 439.357 4.868 0 50 IJAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCc1ccco1)c1ccc(Cl)cc1 1875362313 ZWYTYHYIRQETMP-QHCPKHFHSA-N 449.938 4.504 0 50 IJAA CCOC(=O)COc1cc2c(C(=O)OCC)c(-c3ccccc3)oc2cc1Br 623656 AATNJKOJQSMGHQ-UHFFFAOYSA-N 447.281 4.981 0 50 IJAA biogenic CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(OC)cc1 709125 DLORPIQWBBGKKN-UHFFFAOYSA-N 441.505 4.870 0 50 IJAA COc1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C 791230 DCSWNKGDVASTSH-UHFFFAOYSA-N 439.924 4.729 0 50 IJAA CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3csc(C)n3)c(C(F)(F)F)oc2c1 940967 FPFUWHZCLZAFFK-SECBINFHSA-N 427.400 4.574 0 50 IJAA O=S(=O)(Nc1ccc(Br)cc1F)c1ccc2nc(-c3ccccc3)[nH]c2c1 2467994 UNPWARGMHVSBKC-UHFFFAOYSA-N 446.301 4.932 0 50 IJAA aggregator Cn1nc(-c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(Cl)c1C(F)(F)F 2731129 ZGSOFIFLSPJXPN-UHFFFAOYSA-N 439.854 4.599 0 50 IJAA CC[C@@H](C(=O)c1ccc(Cl)cc1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC 2864509 LTCYHVWCGMDAQR-MSOLQXFVSA-N 437.319 4.948 0 50 IJAA O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)N3CCC[C@@]123 12205477 GLCUXRGGJDXLSX-SSPYTLHUSA-N 426.482 4.611 0 50 IJAA CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)C[C@@H]1COc2ccccc2O1 14980900 GLAPRSNXGLWSDU-OAQYLSRUSA-N 427.504 4.522 0 50 IJAA CCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1csc2c1CCCC2 19639127 AJDJYTWBPURHKN-UHFFFAOYSA-N 443.623 4.657 0 50 IJAA OCC[C@H]1CN(CC(c2ccccc2)c2ccccc2)CCN1CCCc1ccccc1 20997775 RCMFQYKOOWFHDV-NDEPHWFRSA-N 428.620 4.820 0 50 IJAA CC(=O)O[C@H]1C=C2C(C)=C[C@H]3[C@@H]4CC[C@@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118917321 SDHHPVPFUVQWKY-FIGSPHRHSA-N 428.569 4.938 0 50 IJAA CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 140740551 QZXVLRCMAHJVIP-UHFFFAOYSA-N 437.971 4.518 0 50 IJAA investigational Cc1ccc(C(C)C)c(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)c1 239025435 BPHKVHYPMUVSEY-QDXIBXLOSA-N 441.527 4.895 0 50 IJAA CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245247963 ZWTCZQVDMNQUBP-RVFQGNMQSA-N 441.572 4.581 0 50 IJAA CCCCN(C)S(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391261 KXFVQDVUNNDDGV-UHFFFAOYSA-N 438.475 4.813 0 50 IJAA C[S@](=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3onc(C4CC4)c23)cc1F 2325715664 CRMYPMDIDGDNKJ-PMERELPUSA-N 441.509 4.958 0 50 IJAA C[C@@H]1N[C@H](C)CC[C@@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2325850318 URXAWBPLIDJWPQ-TYILLQQXSA-N 434.462 4.608 0 50 IJAA CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(NS(=O)(=O)c3ccccc3)cc12 728380 QSNKACXTHOVNPL-UHFFFAOYSA-N 434.517 4.916 0 50 IJAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccc2)cc1 795617 VYAWNFCSUBYOLE-UHFFFAOYSA-N 429.545 4.678 0 50 IJAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 812087 LRFOTRBQNMVNAS-UHFFFAOYSA-N 428.872 4.828 0 50 IJAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccco1 1213488 NLJKOVOWXRJBRH-UHFFFAOYSA-N 442.294 4.977 0 50 IJAA COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c1 2837134 IDANAHZYSAVFNS-UHFFFAOYSA-N 434.496 4.813 0 50 IJAA CCOc1cccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 8606617 UUAQZTPYRRDRNU-DEOSSOPVSA-N 429.476 4.828 0 50 IJAA aggregator O=C1CCCN1CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(Cl)c1 12471662 QNLCABIGMROIKX-VWLOTQADSA-N 435.955 4.698 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(CC[C@H](C)c3ccc(C)o3)CC2)c1 12587510 UIKYCWMHQQXXOJ-IBGZPJMESA-N 440.584 4.870 0 50 IJAA CN(C)CCCN(CC1CCN(C2Cc3ccccc3C2)CC1)C(=O)CC1=CCCCC1 12757277 HWKAFDGGXALLAJ-UHFFFAOYSA-N 437.672 4.537 0 50 IJAA O=C(c1cncs1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14975260 CCNRKBGDQRMHNB-HXUWFJFHSA-N 428.579 4.648 0 50 IJAA CCOc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC)cc1 19638392 NETAIGRLCRCOII-DLBZAZTESA-N 443.521 4.514 0 50 IJAA O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2Br)CC1 20028712 DIDGWETZJLHYJM-UHFFFAOYSA-N 428.157 4.714 0 50 IJAA C[C@@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(NC(=O)c2ccc(F)cc2)cc1 225511754 UBUKZNXPSSFNFR-GFCCVEGCSA-N 444.392 4.708 0 50 IJAA Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCSc2ccccc2C1 1875343291 HCZUMZINGHTYEI-UHFFFAOYSA-N 442.382 5.000 0 50 IJAA COc1cc(Cl)c(C)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 951524 SVOABJLKPLRQLX-OAQYLSRUSA-N 448.906 4.503 0 50 IJAA CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Br)cc1 1142306 OBQXDMYRRITHCK-UHFFFAOYSA-N 435.322 4.597 0 50 IJAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)S(C)(=O)=O)cc1 1146094 IMCSMOMXKZLQDD-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 1246673 TVIOINLZFPPPFG-UHFFFAOYSA-N 429.549 4.931 0 50 IJAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)sc2c1CC[C@H](C)C2 1778248 IJNHIZOHAIDNES-HNNXBMFYSA-N 431.554 4.856 0 50 IJAA COc1cccc2cc(-c3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C(C)(C)C)C5)c(=O)oc12 8588360 FVFZVTRCAMTENA-CYBMUJFWSA-N 436.533 4.918 0 50 IJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1ccccc1 11582351 GNQZNWLVJIDMTL-NJDAHSKKSA-N 449.304 4.500 0 50 IJAA CC(=O)c1cccc(NC(=O)COc2cc(N3CCOCC3)c3ccccc3c2Cl)c1 12380245 QCGZQCWTKDHUPX-UHFFFAOYSA-N 438.911 4.550 0 50 IJAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)CCCc2cccs2)C1 14965279 FSCHWAQUXUBWAD-OALUTQOASA-N 445.654 4.847 0 50 IJAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2ccc(F)cc2Cl)CC3)c1 14991635 WVDNFFMNVAGURL-FQEVSTJZSA-N 428.935 4.906 0 50 IJAA CC(=O)O[C@H]1C=C2C(C)=C[C@H]3[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 253527921 SDHHPVPFUVQWKY-NWKKLHQESA-N 428.569 4.938 0 50 IJAA Cc1sc(CCNC(=O)[C@@H](C)Cn2nc(C(F)(F)F)cc2C)nc1-c1ccccc1 1875316358 KXJVSFQNTWVEFJ-ZDUSSCGKSA-N 436.503 4.637 0 50 IJAA COc1cc(/C=C2/N=C(SCC(=O)c3ccccc3)N(c3ccccc3)C2=O)ccc1O 1812004 NWTZXPFAEPRUCU-XSFVSMFZSA-N 444.512 4.761 0 50 IJAA CCOc1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 2064867 QZKVCIDEPHQLSP-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(F)cc2)cc1OC 2871341 IBRVBWDBZMPJKN-JOCHJYFZSA-N 431.419 4.699 0 50 IJAA Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(Cc1ccc(F)cc1)[C@H]3c1cccc(O)c1 8612878 RCQYSSNKIUOLIK-QHCPKHFHSA-N 429.447 5.000 0 50 IJAA O=C(Nc1cccc(N2CCC(N[C@H]3CCCc4ccccc43)CC2)c1)c1ccncc1 12184188 CTWYJFUZASKXEG-SANMLTNESA-N 426.564 4.970 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3c[nH]nc3C3CCCCC3)CC2)cc1)N1CCCC1 12306615 RGIBBVYTDNSKIU-UHFFFAOYSA-N 436.600 4.737 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 12559035 LTCWYWWEBUBERR-JLPGSUDCSA-N 443.934 4.951 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C/C=C/c3ccc(F)cc3)CC2)c1 14948732 BJJXIVOSZLFQHK-SNAWJCMRSA-N 438.543 4.627 0 50 IJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N(C)Cc4cn(C)nc4C)CC3)cc2)c(C)c1 14974321 WRUYQKUMVFUHPS-UHFFFAOYSA-N 445.611 4.698 0 50 IJAA O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)C(c1ccccc1)c1ccccc1 17987899 PDEMYLGAPLJZEH-ZEQRLZLVSA-N 437.495 4.880 0 50 IJAA O=C(NCC1CCOCC1)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 169772711 ZCTUGNZMYNHNNM-XMMPIXPASA-N 438.612 4.804 0 50 IJAA CCOc1ccc2nc(N3CCC[C@@H](NCCCc4scnc4C)CC3)nc(C)c2c1 299787628 PXAOOFQEHKWMNP-LJQANCHMSA-N 439.629 4.683 0 50 IJAA O=C1c2ccccc2C(=O)N1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626764 KMLCWFDYWHAPNF-OAHLLOKOSA-N 439.298 4.758 0 50 IJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 706401 NOULZMPUNHBCQW-VWLOTQADSA-N 442.515 4.945 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 1151718 YAWZRDFXGIAVCG-UHFFFAOYSA-N 438.952 4.750 0 50 IJAA COc1cc([C@H]2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)ccc1OCc1ccccc1 1427894 HVFDIDHVXPBKEC-HXUWFJFHSA-N 441.483 4.567 0 50 IJAA Cn1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21 2776190 QRUFNYLPOSRBIO-UHFFFAOYSA-N 425.517 4.974 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2876208 SMGCZOOGFIJWCM-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(C)n2)n1 11665333 UPAUMDDIHRQCCJ-AREMUKBSSA-N 439.563 4.956 0 50 IJAA CC(C)Cn1c(CNC(=O)/C=C/c2cccs2)nnc1SCc1ccccc1F 11814263 UDJGEUUTIZUWEM-MDZDMXLPSA-N 430.574 4.757 0 50 IJAA COc1ccc([C@H](C)N(C)Cc2c(C(=O)N3CCCCCC3)nc3cc(C)ccn23)cc1 12433550 XTPYMCPVXCARFM-FQEVSTJZSA-N 434.584 4.861 0 50 IJAA Cn1c2c(cc(-c3csc4ccccc34)c1=O)CN(Cc1ccc3c(c1)OCCO3)CC2 14746610 YZVMMCMXIVNATH-UHFFFAOYSA-N 444.556 4.597 0 50 IJAA Cc1nonc1CNCc1cc2cc3c(cc2nc1OCc1ccccc1Cl)CCC3 14980115 NVSLHRODIHDTHJ-UHFFFAOYSA-N 434.927 4.937 0 50 IJAA CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CN2CCC[C@H]2c2nc3ccccc3s2)C1=O 252444180 KLSICHWMMQUAAB-CPJSRVTESA-N 448.592 4.884 0 50 IJAA CCN1CCN(CCOc2ccc(CN3CCCC[C@H]3c3ccc(F)cc3)cc2)CC1 823116395 WLRPMHCSIOFKIK-SANMLTNESA-N 425.592 4.569 0 50 IJAA CC[C@H](NC(=O)c1ccc2c(c1)nc(C)n2C1CC1)[C@H](O)c1ccc(C(F)(F)F)cc1 1875259714 FRPOAUHHKRYWTG-GHTZIAJQSA-N 431.458 4.940 0 50 IJAA O=C(/C=C/c1csc(-c2ccc(F)cc2)n1)Nc1ccc(OCCn2ccnc2)cc1 2325723676 RCNICVFWOOVICX-JXMROGBWSA-N 434.496 4.877 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc1 882066 OUWIJQRUPNSGRS-UHFFFAOYSA-N 433.489 4.644 0 50 IJAA COC(=O)c1cc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(C(=O)OC)c1 995298 MAPRLENBDUJVGT-UHFFFAOYSA-N 440.455 4.727 0 50 IJAA COC(=O)c1c(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)sc(C)c1C 1009058 PXAJZRWZGJVLSW-UHFFFAOYSA-N 433.423 4.821 0 50 IJAA COc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 12382975 VVIKISAVPOZEQI-UHFFFAOYSA-N 438.549 4.653 0 50 IJAA O=C(c1cn(Cc2ccccc2C(F)(F)F)nn1)N(Cc1ccccc1)CC1CCC1 12702771 CXSYLWKNVVTXEW-UHFFFAOYSA-N 428.458 4.788 0 50 IJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)c1 13596141 QLLNDHAHOPYCSL-SFHVURJKSA-N 432.511 4.605 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2cccc(F)c2F)C3)s1 14991578 KSSHQVXYNDPASE-MRXNPFEDSA-N 445.462 4.697 0 50 IJAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)on1 33269999 CFCKUVIQXVADAI-INIZCTEOSA-N 433.434 4.714 0 50 IJAA O=C(N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1cccc(Br)c1 169755703 XQKQKNSSTZWMJO-KRWDZBQOSA-N 445.748 4.501 0 50 IJAA C[C@@H]1CN(C(=O)NCC2(c3ccccc3Cl)CCOCC2)C[C@H](c2ccccc2)O1 170621981 SYEWSJFGGTWCTH-XMSQKQJNSA-N 428.960 4.560 0 50 IJAA Cc1nn(C(C)C)cc1-c1nc(-c2ccc(N(C)C)c(F)c2)nn1[C@H](C)c1ccncc1 1875347669 BPFFEMSMGMMNGX-QGZVFWFLSA-N 433.535 4.907 0 50 IJAA O=C(OCc1nc(-c2c(F)cccc2F)cs1)c1c[nH]nc1-c1ccc2c(c1)OCO2 2325862557 ZBCXYRKCOPVNFY-UHFFFAOYSA-N 441.415 4.564 0 50 IJAA Cc1c(Cl)cccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 839826 HMRAKUWFHDFRMS-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA Nc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)c1 1112420 ACEJWITZLZSFLY-UHFFFAOYSA-N 435.940 4.901 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)c1 1183197 FSTDZBJNBOLKSO-UHFFFAOYSA-N 433.489 4.639 0 50 IJAA CCn1c(CC(=O)Nc2ccccc2)nnc1SCc1ccc(Br)cc1 2851351 BTFBCJFVNIQUBO-UHFFFAOYSA-N 431.359 4.534 0 50 IJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccs1 2871543 JILXPKBVPKWENG-NRFANRHFSA-N 442.334 4.518 0 50 IJAA Cc1ccc(-c2nc(NC(=O)[C@@H](C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1 9329502 BAWQJSIFMPSIGJ-HXUWFJFHSA-N 433.533 4.686 0 50 IJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc1 9972723 CHBSFJVFMYDDOV-UPVQGACJSA-N 445.588 4.952 0 50 IJAA COCCN1CC[C@H](CN(C)Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)C1 11713161 OBKCFIKGUZTUBY-HSZRJFAPSA-N 432.612 4.556 0 50 IJAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3)C2)n1 11784390 VAGXGOKVUWLMKF-HXUWFJFHSA-N 441.510 4.797 0 50 IJAA Cc1ccc2c(C)nc(N3CCC(C(=O)NCc4cccc(C(F)(F)F)c4)CC3)nc2c1 11881611 PTOMGFKBHDCCCT-UHFFFAOYSA-N 442.485 4.798 0 50 IJAA COc1cccc(-c2nc(CN3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)c1OC 12300829 VLCMVIXDWHHXFB-INIZCTEOSA-N 426.538 4.824 0 50 IJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccnc2)CC1 15002622 NFVNKUQXFXTZBS-DEOSSOPVSA-N 437.584 4.878 0 50 IJAA COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1c(C)nn(-c2ccccc2)c1O 100101761 BPIIFEXCEXNDFI-QHCPKHFHSA-N 426.476 4.666 0 50 IJAA CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1C 225539954 QRCXGKDCXYPLOW-UHFFFAOYSA-N 437.005 4.647 0 50 IJAA O=C(Nc1ccccc1Cc1ccccc1)N1CCOC[C@@H]1c1nc(-c2cccs2)no1 241776832 RTASNQGRAPUKIV-HXUWFJFHSA-N 446.532 4.994 0 50 IJAA COc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 299738080 CJDCTKLQKDWTLG-GOSISDBHSA-N 431.488 4.620 0 50 IJAA COc1ccc(CCC(=O)N2CCCN([C@@H](C)c3ccc(C(F)(F)F)cc3)CC2)cc1 477615971 MOXGIDJJODTBFP-SFHVURJKSA-N 434.502 4.942 0 50 IJAA O[C@@H](c1ccc(Br)cc1)[C@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 1875260277 KBWFFEOAALFYNZ-AVRDEDQJSA-N 426.358 4.785 0 50 IJAA Cc1ncsc1-c1nc2ccccc2n1CC(=O)NC[C@@H]1[C@H]2CCc3ccccc3[C@H]21 1875263957 JNEVBCUCSCIWPD-DNVFCKCGSA-N 428.561 4.560 0 50 IJAA CC[C@H]1CN(C(=O)c2cc(Cl)sc2Cl)CC[C@@H]1NC(=O)c1ncccc1Cl 1875327010 VPPKSTNULYOIQF-GWCFXTLKSA-N 446.787 4.774 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cccc(OC(C)C)c2)sc(C(=O)N(CC)CC)c1C 649578 OXOMCLIENAVAMG-UHFFFAOYSA-N 446.569 4.755 0 50 IJAA Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1 1117176 XBZMVPQMHSWCCW-UHFFFAOYSA-N 448.894 4.543 0 50 IJAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)cc1 1120585 IAILARNYPGRXHY-UHFFFAOYSA-N 447.560 4.987 0 50 IJAA O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccco1 1176452 NIDPJAXCSZYXJD-UHFFFAOYSA-N 434.304 4.966 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1177620 DNMJLEKOCGDLPM-FQEVSTJZSA-N 439.298 4.839 0 50 IJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H]3CCc4ccccc4C3)cnc2n1CCC(C)C 14536496 SHVPPUOGELKOAY-FQEVSTJZSA-N 448.567 4.797 0 50 IJAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1cccc(Cl)c1 15001644 QEDYGISOVBDLEJ-UHFFFAOYSA-N 449.967 4.597 0 50 IJAA Cc1cccc(NC(=O)c2c(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc3c2CCC3)c1 17094971 FGHMQRKMWVTOIR-JKSUJKDBSA-N 426.538 4.627 0 50 IJAA C/C(=C\c1ccco1)CN1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 19535057 DVFXQSJNFCBMPR-JIKIWWBOSA-N 433.518 4.988 0 50 IJAA COc1ccccc1N1CCN([C@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1 20538720 XSFSFULODWJHPX-NRFANRHFSA-N 433.518 4.501 0 50 IJAA O[C@@H]1c2ccccc2OC[C@H]1Sc1nnc(COc2ccccc2F)n1-c1ccccc1 170612994 XEBOPZNSBCMXQV-FYYLOGMGSA-N 449.507 4.572 0 50 IJAA FC(F)(F)Oc1ccc(-c2noc(-c3ncn4c3CO[C@H](c3ccccc3)C4)n2)cc1 263618107 RHBSQWLOIORJJD-KRWDZBQOSA-N 428.370 4.770 0 50 IJAA CN(C)C(=O)Cn1ccc2ccc(NC(=O)N[C@H]3CC=C(c4ccc(F)cc4)CC3)cc21 477593007 ZVSXURUZHJVOTH-NRFANRHFSA-N 434.515 4.626 0 50 IJAA O=C(Cc1ccc2ccccc2c1)NC[C@@H]1c2ccccc2CCN1CCOCC1CC1 1776003335 JYDKBMRDTSFTSO-HHHXNRCGSA-N 428.576 4.525 0 50 IJAA Cc1nc(NCc2ccccc2)nc2c1cc(Br)c(=O)n2Cc1ccccc1 751768 STJMMZGSKWUTTO-UHFFFAOYSA-N 435.325 4.523 0 50 IJAA CCOc1ccc([C@@H]2C(C(=O)OC)=C(Nc3ccc(C)cc3)C=C(C)[C@@H]2C(=O)OC)cc1 1019505 WGCMAJCJJWEHFZ-GOTSBHOMSA-N 435.520 4.766 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)c2csc3ccccc23)c(C(=O)OC)c1C 1056218 VFGPOFGAJWHERV-UHFFFAOYSA-N 430.551 4.792 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)CCc2ccccc2)c(C(=O)OC(C)C)c1C 1112922 VZKNDFKUCGTDEP-UHFFFAOYSA-N 430.570 4.675 0 50 IJAA COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(Cl)cc2Cl)cc1 2891194 YSIVBXUACVGVOS-UHFFFAOYSA-N 433.291 4.872 0 50 IJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)CCc2ccccn2)C1 11844171 KJNZBJQUURRMSY-NRFANRHFSA-N 431.511 4.698 0 50 IJAA O=C1CC[C@](CCC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)(Cc2ccc3ccccc3c2)N1 11910246 UNKLPYATDCLYLP-HGUSLBASSA-N 430.592 4.848 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)Cc1cccc(-n2cccn2)c1 12463311 TUXBRJFLDOGGRA-UHFFFAOYSA-N 436.899 4.850 0 50 IJAA O=C(Nn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O)c1ccc(Br)o1 19646858 JQBYOXZBNGBGCQ-UHFFFAOYSA-N 448.323 4.527 0 50 IJAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@H](F)[C@@H]1/C=C/[C@H](O)C1Cc2ccccc2C1 27638727 NHXJEEIAJJWMNC-SFVSGTMPSA-N 444.587 4.722 0 50 IJAA in-vitro O=C(NC[C@@H]1CCCO1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 33615289 MGFKOJWQHKROIX-XSICDPOBSA-N 442.515 4.545 0 50 IJAA COc1cc2cc(CN3CCC(CO)CC3)c(-c3cccc(Cl)c3)nc2cc1OC 72429229 BFVBUHUIHBMGAR-UHFFFAOYSA-N 426.944 4.777 0 50 IJAA O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 100916231 SNXRCCHDNQFGBN-RGXZNCPUSA-N 449.506 4.927 0 50 IJAA O=C(c1c(F)cc(F)cc1F)C1CCN(C(=O)N[C@@H]2CCCOc3ccccc32)CC1 170627041 NVEHHIYAOZWUTN-LJQANCHMSA-N 432.442 4.622 0 50 IJAA COc1ccc(C(=O)Nc2cccnc2SC[C@@H]2CCCN3CCCC[C@H]23)cc1OC 253408434 KSFQUUGZZMFUQK-AZUAARDMSA-N 441.597 4.708 0 50 IJAA biogenic CC(C)c1c(NC(=O)Cc2csc(-c3ncccn3)n2)cnn1-c1ccccc1Cl 1857530368 MABFVENTBQBPQW-UHFFFAOYSA-N 438.944 4.744 0 50 IJAA C[C@H]1NC(=O)O[C@@]12CCN(C(=O)Nc1ccc(Oc3ccccc3)cc1C(F)(F)F)C2 1875361929 IMSCVXJUXBWYFH-ZUOKHONESA-N 435.402 4.602 0 50 IJAA COc1ccccc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 840207 IAMUFHPPEQVNQQ-UHFFFAOYSA-N 438.549 4.531 0 50 IJAA Cc1cc2nc(S[C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)nc(C)c2cc1C 987338 XWBGROKLMHOACZ-LJQANCHMSA-N 425.941 4.941 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1206616 MQCGLMJVTYYNQY-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA Cc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 2777187 GMKSXPJBBNBTPC-IAGOWNOFSA-N 426.538 4.551 0 50 IJAA Cc1cc(=O)oc2cc(NC(=S)Nc3ccc(I)cc3)ccc12 2853936 NGWVYXWORWOVCC-UHFFFAOYSA-N 436.274 4.515 0 50 IJAA CCc1cccc(C)c1NC(=O)CN(CC)S(=O)(=O)c1cc(Cl)ccc1Cl 2883345 FEWMUHYGDCBNQU-UHFFFAOYSA-N 429.369 4.514 0 50 IJAA CC(C)CC(=O)N[C@H](Nc1ccccc1I)C(Cl)(Cl)Cl 3051560 ANSWTUWRQCMHCO-LBPRGKRZSA-N 449.547 4.562 0 50 IJAA COc1ccc(-c2nc(CN3CCC(Oc4ccccc4OC)CC3)c(C)o2)cc1OC 11753909 IITJRPCJTUJGJX-UHFFFAOYSA-N 438.524 4.719 0 50 IJAA Cc1c(Cl)cccc1S(=O)(=O)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 11786130 VUZIPBJQSZRACM-UHFFFAOYSA-N 444.988 4.686 0 50 IJAA CCC(CC)C(=O)N(Cc1ccc(OC2Cc3ccccc3C2)cc1)[C@H]1CCCCNC1=O 12244809 MRCCJCWGUXEZPQ-SANMLTNESA-N 448.607 4.666 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(F)c(F)c2)CC1 12297770 OCBOLCYYRFOZNE-UHFFFAOYSA-N 441.482 4.651 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CSc3ccccc3)C2)c(C)c1 12431258 ZOXBEXQBBYYHKE-IBGZPJMESA-N 426.582 4.753 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2ccccc2OC(F)F)CC1)c1cccc(F)c1 12710863 JOQVAYAQPJIZLN-UHFFFAOYSA-N 444.457 4.713 0 50 IJAA CN1CCN(C(=S)c2cn(CCOc3cccc4ccccc34)c3ccccc23)CC1 16294414 KUKRNMWZITYFRQ-UHFFFAOYSA-N 429.589 4.796 0 50 IJAA COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1ccc(SC)cc1 16448494 LXVBGAKAQRIIGQ-QHCPKHFHSA-N 437.565 4.703 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccccc1 17095444 XQRUKEZXUUSAGQ-DLBZAZTESA-N 427.522 4.896 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 17097494 BVLDMWWKEPGACU-CVEARBPZSA-N 431.485 4.727 0 50 IJAA O=C1CC[C@H](N2CCC[C@@H](c3ccccc3)C2)CCN1Cc1cc2c(cc1Cl)OCO2 19774400 PLUMTAUHRCZNQQ-CTNGQTDRSA-N 440.971 4.829 0 50 IJAA CCc1csc(NC2CCN(C(=O)c3cc(Br)ccc3Cl)CC2)n1 225391051 AYWDBYHFXRQAPU-UHFFFAOYSA-N 428.783 4.838 0 50 IJAA O=C([C@H]1C[C@@H]1c1c(F)cccc1F)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1 225407757 LTQYAJOUISOBGQ-HCSKMRSTSA-N 435.474 4.699 0 50 IJAA COc1cc(-c2nc(-c3c[nH]c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526744 VTMIAUSFCLPZJP-UHFFFAOYSA-N 429.432 4.573 0 50 IJAA Cc1ccccc1C[C@@H]1CCCN1C(=O)c1cc(NC(=O)NCc2ccccc2)ccc1O 1875352482 IXXZXFSIEFDOJZ-QHCPKHFHSA-N 443.547 4.870 0 50 IJAA CC[C@H](Cc1ccccc1)C(=O)N1CCC[S@](=O)(=NC(=O)[C@@H]2CCC(C)=C(C)C2)CC1 2332238676 HPASOKRAPFAPIL-CEFNRUSXSA-N 444.641 4.619 0 50 IJAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)c1 670113 NXZPBIFLRJVMDJ-QGZVFWFLSA-N 427.456 4.532 0 50 IJAA CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccccc1 1138849 OGNBUDOGNJCCAM-JPYJTQIMSA-N 429.520 4.722 0 50 IJAA Cc1cccc(C)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1219392 NEIMFTLWOJOCBJ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCC(N2CCN(c3ccccc3)CC2)CC1 4703479 AUKLNNTUYOXNQC-UHFFFAOYSA-N 425.576 4.780 0 50 IJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)/C=C/c2cccnc2)O3)s1 11839627 ZZVJWBCMPGWIDZ-UKTKYZJWSA-N 438.936 4.799 0 50 IJAA Cc1ccc([C@@H](C)CCN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)o1 11874505 UBXDJDPVNQSVQJ-QFIPXVFZSA-N 437.628 4.923 0 50 IJAA Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)sc2ncnc(NCc3ccccn3)c12 12078086 FNVCJVQFVLFPHL-UHFFFAOYSA-N 441.560 4.936 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(C)cc(C)c3)cc2)cc1 13936388 IZPABDLETCNAEF-UHFFFAOYSA-N 441.578 4.922 0 50 IJAA COc1ccc(NC(=O)CCC2CCN([C@H](C)COc3ccccc3)CC2)c(OC)c1 14950581 YREAPNGJRCHGCY-LJQANCHMSA-N 426.557 4.602 0 50 IJAA O=C(NCc1ccccc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 33340104 HSUCBHRRAMLMBH-QNGOZBTKSA-N 435.321 4.536 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 239121183 JMGXPSICSAALHX-IXDOHACOSA-N 446.613 4.719 0 50 IJAA CN(C(=O)c1ccc(COc2ccc(Br)cc2)o1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 252517095 ZMGGWKNGKORATN-QXAKKESOSA-N 434.330 4.507 0 50 IJAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cccn(Cc3c(Cl)cccc3Cl)c1=O)C2 1704297310 LZLNCDYTZWBNFA-OFNKIYASSA-N 449.378 4.625 0 50 IJAA Cc1ccc2c(ccn2CCNC(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c1 1775942443 NKYSESZGELPMAE-MEMLXQNLSA-N 429.564 4.528 0 50 IJAA COC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)oc2cc(OC)ccc12 1775971334 IPEYACJHYNGAKC-HNNXBMFYSA-N 435.259 4.638 0 50 IJAA CC[C@@H]1CCc2c(sc3ncn4nc(-c5c(Cl)c(C(F)(F)F)nn5C)nc4c23)C1 2789530 NKDISOGYGSKRBU-MRVPVSSYSA-N 440.882 4.927 0 50 IJAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)NCCc3ccccn3)cc2Cl)CC1 11667922 IEQJJUGEDJLYEC-UHFFFAOYSA-N 429.992 4.597 0 50 IJAA O=C(CCC1CCN(Cc2cnc(N3CCCC3)s2)CC1)NCc1cccc(Cl)c1 12480030 CLAMMALYJFRREK-UHFFFAOYSA-N 447.048 4.705 0 50 IJAA CC(=O)c1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)s1 14959497 UDOAWDVNKBIQPW-MRXNPFEDSA-N 432.973 4.553 0 50 IJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2sc(C)nc2C)C3)c1 14960567 JPHGMKVRBSEKIM-GOSISDBHSA-N 438.524 4.811 0 50 IJAA Cn1c(SC[C@H]2CCCO2)nnc1C1CCN(Cc2cc3ccccc3s2)CC1 14998602 RNRSQGDGGMGKOF-GOSISDBHSA-N 428.627 4.681 0 50 IJAA CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)CC1 16391789 XSHUMIQVWSMFQT-UHFFFAOYSA-N 444.601 4.829 0 50 IJAA Cn1c(=O)c(CNC(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)cc2ccccc21 487535391 HOORIXMCZGFMIO-FQEBHOFPSA-N 449.554 4.635 0 50 IJAA Cc1cc2c(cc1C)CN(c1cccc(C(=O)N(C)C[C@@H]3CC(=O)N(C4CCCC4)C3)c1)C2 952985673 DBEWYXDCTLAYSJ-NRFANRHFSA-N 445.607 4.687 0 50 IJAA O[C@@H](c1ccc(Br)cc1)[C@@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 1875260278 KBWFFEOAALFYNZ-GCJKJVERSA-N 426.358 4.785 0 50 IJAA O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)[C@@H]1CCCN1C(=O)C1CCCCC1 1875260531 MFEBIWLCQJANOF-NRFANRHFSA-N 442.506 4.945 0 50 IJAA O=S(=O)(N[C@@H]1c2ccccc2CC12CC2)c1ccc(Br)c(C(F)(F)F)c1 1875362361 BKZBNINJOXHDPH-MRXNPFEDSA-N 446.288 4.824 0 50 IJAA Cc1cc(F)cc([C@]2(F)CCN(C(=O)c3sc4ccccc4c3CS(C)(=O)=O)C2)c1 1875391765 VKJVSVIKWXOKIC-QFIPXVFZSA-N 449.544 4.604 0 50 IJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCc2ccccc2C1 1056864 NKGLXNFVGXIIKF-UHFFFAOYSA-N 428.439 4.675 0 50 IJAA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc(F)cc1 1152059 MMOVUMKQGSPGKF-UHFFFAOYSA-N 435.373 4.562 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Br 1171357 LZSASPFQBLOREX-UHFFFAOYSA-N 447.276 4.993 0 50 IJAA COc1ccc([C@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@]2(O)c2ccc(OC)cc2)cc1 1425595 IDIIXCDNVWBCEH-VWNXMTODSA-N 439.895 4.896 0 50 IJAA Cc1cc(Br)ccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C 2861858 JKPCDQDRFZGLQX-UHFFFAOYSA-N 444.329 4.624 0 50 IJAA C/C=C/c1ccc(OCCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(OC)c1 2868506 NMTREAKTNYSALF-XCVCLJGOSA-N 442.515 4.603 0 50 IJAA Cc1cc(C)nc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(Oc4ccccc4)o2)C3)n1 12123050 PCBGCXISFDHDBL-FQEVSTJZSA-N 441.487 4.879 0 50 IJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1 12317315 SEYKWYRTAJOLQN-LJQANCHMSA-N 432.499 4.584 0 50 IJAA CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1 14743969 RXEXRWYTXBHJEM-VQTJNVASSA-N 437.559 4.596 0 50 IJAA Cn1nc2c(c1C(=O)N1CCc3c([nH]c4ccccc34)[C@H]1c1ccccc1F)CCCC2 14963779 PEFAPROLXPASAW-XMMPIXPASA-N 428.511 4.707 0 50 IJAA O[C@@H](COc1ccc(Br)cc1)CN(Cc1ccccc1)Cc1ccccc1 16115814 WNGGJGGXJPRFJK-JOCHJYFZSA-N 426.354 4.891 0 50 IJAA CC(C)CCN1CC[C@H](N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)CCC1=O 39509773 YSAUPWXIHXWENX-VPUSJEBWSA-N 425.661 4.792 0 50 IJAA CC/C1=C\C(=O)O[C@H]2C[C@H](CC[C@@H](CC)/C=C/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 45789114 ZLTLNJYKYSXTHS-ZBFVQJPISA-N 449.613 4.640 0 50 IJAA in-vitro Cc1nn(CC(F)(F)F)c(C)c1CC(=O)O[C@H](c1cccc(OC(C)C)c1)C(F)F 225526651 RNROHKVHVHZSLK-GOSISDBHSA-N 434.405 4.942 0 50 IJAA O=C(Nc1cccc(-c2ccc3c(c2)CCO3)c1)N1CCOC[C@@H]1C[C@@H](O)c1ccccc1 772581308 TWEYEELVHHGHLE-LOSJGSFVSA-N 444.531 4.645 0 50 IJAA C[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)N1CCC(c2nc3ccccc3s2)CC1 1875335419 ICWZVJYDHVALAN-KNQAVFIVSA-N 448.636 4.953 0 50 IJAA C[C@H]1CCC[C@H](CNC(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)C1 2325719577 GHIWCKZGKGJKJS-GJZGRUSLSA-N 427.476 4.755 0 50 IJAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N1CCCCCC1 1051234 TVIFLOAUIRNTJD-UHFFFAOYSA-N 441.380 4.591 0 50 IJAA COc1cccc2cc(C(=O)Nc3cccc(-c4cn5cccc(C)c5n4)c3)c(=O)oc12 1059928 VJGVRMHVRLKKJA-UHFFFAOYSA-N 425.444 4.677 0 50 IJAA COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2847731 UTDAWQJGYXSSFL-UHFFFAOYSA-N 433.460 4.632 0 50 IJAA COc1ccc(CCC(=O)N2CCC(n3c([C@H]4CCCO4)nc4ccccc43)CC2)cc1 11784623 MQAZMVBBDNYDRJ-XMMPIXPASA-N 433.552 4.693 0 50 IJAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)c1 11787654 XOHYJBITZYIJSZ-QHCPKHFHSA-N 437.547 4.966 0 50 IJAA CC(C)CCCN1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)CCC1=O 12247116 FHPDLIFYUJROSW-FQEVSTJZSA-N 425.539 4.645 0 50 IJAA C[C@H](Cc1ccccn1)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12460184 ISHAJITUHDTGNJ-OAQYLSRUSA-N 431.584 4.508 0 50 IJAA CCOc1cccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3OC)CC2)c1 12584622 KOOUJYGKVCQELA-UHFFFAOYSA-N 449.555 4.772 0 50 IJAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnc(-c3cccc(C)c3)nc2)CC1 12762481 AIHQSVBGFVROBQ-UHFFFAOYSA-N 429.564 4.840 0 50 IJAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1 14954796 YIYKYFJCMQBNEZ-JXMROGBWSA-N 430.552 4.641 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 245226257 MVFHNQUZSRRWHB-PBWTXFEYSA-N 439.533 4.588 0 50 IJAA CCCCN(CCN1C[C@H]2CC(Cl)=CC[C@H]2C1)CN1C[C@H]2CC=C(Cl)C[C@@H]2C1 253487152 FUPHRLAFWMRUCX-DOIPELPJSA-N 426.476 4.975 0 50 IJAA C[C@H]1CN(Cc2ccc(CNC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C[C@H](C)O1 914870928 XRLBGFWKGHJSFR-HOTGVXAUSA-N 437.531 4.801 0 50 IJAA COc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1 752794 MTJHYXYFBDKNBN-UHFFFAOYSA-N 430.439 4.525 0 50 IJAA COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c1 980502 RZLFAXKHCOSBRE-UHFFFAOYSA-N 438.896 4.679 0 50 IJAA COc1ccc(C(=O)N[C@H](Sc2nc3ccccc3[nH]2)C(Cl)(Cl)Cl)cc1 1252233 GBDBGEGAJNTCNH-OAHLLOKOSA-N 430.744 4.790 0 50 IJAA COc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc(Cl)cc3)C(=O)O2)cc1 2982742 JERQUPHPKLRFMZ-XSFVSMFZSA-N 433.847 4.912 0 50 IJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)CCc2ccccc2OC)C3)c1 12055622 QNRGEFIFCSHHDG-UHFFFAOYSA-N 447.531 4.733 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(C)c3)cc2)cc1 13936360 NIJJUBWKWIIZQD-UHFFFAOYSA-N 427.551 4.613 0 50 IJAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCCC[C@@H]1c1ccccn1 14994948 LRGSEFSIAZZPHX-RSXGOPAZSA-N 445.538 4.910 0 50 IJAA COc1ccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c(OC)c1OC 19808349 IXGFDLKNLSPKQB-UHFFFAOYSA-N 448.563 4.823 0 50 IJAA COc1cccc(-n2c(/C=C3/C(=O)N(C(C)C)c4ccccc43)nc3ccccc3c2=O)c1 32625307 SIJOGKLPKJQZCQ-CJLVFECKSA-N 437.499 4.690 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 169621123 JTYPQWOQKMFWDO-QFIPXVFZSA-N 432.911 4.610 0 50 IJAA C[C@@H](NC(=O)NC1(c2ccc(Br)cc2)CCC1)c1ccc2c(c1)OCCO2 170621152 OTKQWHRVLRDVQE-CQSZACIVSA-N 431.330 4.660 0 50 IJAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226899926 JDGAMABBGGXDNF-BHDDXSALSA-N 434.492 4.599 0 50 IJAA Fc1cccc([C@H]2Cn3cnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)c1 263619348 YGVVKOVOPAFTDW-QGZVFWFLSA-N 446.360 4.909 0 50 IJAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 263619365 YJPSNYUMMDLVQC-QGZVFWFLSA-N 441.260 4.773 0 50 IJAA Cc1cccc(C)c1NC(=O)CN(C)Cc1c[nH]nc1-c1cccc(Br)c1 2325868649 DYPCIIFKMRTNPO-UHFFFAOYSA-N 427.346 4.527 0 50 IJAA O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccs1 645593 DLQXRXICGXQBQZ-UHFFFAOYSA-N 438.530 4.804 0 50 IJAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836756 DNKXRGQBJQEZRL-CQSZACIVSA-N 437.179 4.753 0 50 IJAA Cc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1110770 AJHUGIJNPKCGSH-UHFFFAOYSA-N 442.968 4.502 0 50 IJAA COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccc(F)cc1 1122700 AKDVAPPHMSKDEF-XDHOZWIPSA-N 435.382 4.537 0 50 IJAA O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccnc2ccccc12 1127084 JOBORKFXGZNROW-UHFFFAOYSA-N 427.489 4.806 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(F)cc2)cc1 1149841 OYWJVDBHGPLIGR-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA CN(C)CCC[C@]1(c2ccccc2)C(=O)N(N(C)CCc2ccccc2)c2ccccc21 2010176 SGFWMKAFJPOSNI-MUUNZHRXSA-N 427.592 4.751 0 50 IJAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1Cl 3142357 LXIZSCYFRGZRIS-AWEZNQCLSA-N 437.179 4.753 0 50 IJAA Cc1cccc(Cc2nnc(CCC(=O)NCC[C@@H](c3ccc(F)cc3)c3ccco3)o2)c1 12208024 JVRKUVBLVCPDOK-QFIPXVFZSA-N 447.510 4.972 0 50 IJAA Cc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3c(=O)[nH]cnc32)cc1 12462146 VDEOAKXYARPZEU-UHFFFAOYSA-N 429.505 4.673 0 50 IJAA biogenic,in-vitro COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)NCc2ccco2)cc1 13534325 XNKZENPZAIIERI-JLPGSUDCSA-N 426.472 4.529 0 50 IJAA Cn1nc2c(c1C(=O)N1CCc3c([nH]c4ccccc34)[C@@H]1c1ccccc1F)CCCC2 14963776 PEFAPROLXPASAW-DEOSSOPVSA-N 428.511 4.707 0 50 IJAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(C)o2)CC1 14980327 IAGSMXYLNSAIEK-MUUNZHRXSA-N 447.623 4.955 0 50 IJAA CCO[P@](=O)(/C(=C(/NC(=O)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1 19908265 XNZWRPASZQULOA-VDAXTLSASA-N 435.416 4.510 0 50 IJAA CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1 95564436 MCIDWGZGWVSZMK-UHFFFAOYSA-N 440.551 4.892 0 50 IJAA in-vitro Cc1c(C(=O)N2C[C@H]3CC[C@H]2C3)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 102351586 LGVCGJGGCKXUSJ-RDJZCZTQSA-N 431.565 4.760 0 50 IJAA COc1ccc(-c2nnc(SCCc3cnn(C)c3)n2C2CCCCC2)cc1OC 170631417 LJIHMNVNBZQWJH-UHFFFAOYSA-N 427.574 4.536 0 50 IJAA COc1ccc(NC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)cc1Cl 238950312 XQVMXHXLRKLALN-WKILWMFISA-N 425.916 4.504 0 50 IJAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCC[C@H](c2ccccc2)C1 489657751 AWUFSMCWBNYCQP-NIRIFSCTSA-N 431.580 4.694 0 50 IJAA COC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc2c1CCCC2 673705 FFAMERWEHBHALE-UHFFFAOYSA-N 438.343 4.502 0 50 IJAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(SC)c3)n2C)cc1 2840916 AVUCGTXMSLAPIH-OAHLLOKOSA-N 442.610 4.970 0 50 IJAA Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1C 8385067 HKOHFUAAVWOGBW-LJQANCHMSA-N 445.968 4.841 0 50 IJAA CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1 12379436 GQRCXIUDDFIVPQ-UHFFFAOYSA-N 433.939 4.928 0 50 IJAA Cc1cc(C(=O)Nc2ccc(I)cc2C(=O)O)c(-c2ccccc2)o1 16192539 GKRDMCNDZJBJCG-UHFFFAOYSA-N 447.228 4.810 0 50 IJAA CCCCCOc1ccc(/C=c2/sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1 16730785 RNBFIMSDGINLFN-RCCKNPSSSA-N 445.544 4.989 0 50 IJAA CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC)cc1 17096560 MOAXXJWZQFDRAS-IRXDYDNUSA-N 429.538 4.902 0 50 IJAA Cc1cccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)c1 20326001 JWRKRXAHDSZNLS-UHFFFAOYSA-N 427.552 4.530 0 50 IJAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(OC)c4ccccc34)N3CCC[C@@]23C1=O 20997871 CEFHQAKLNQZMLK-IDOVBLGQSA-N 442.559 4.795 0 50 IJAA Cc1[nH]nc2ccc(-c3nc(C4CCOCC4)nn3CCOc3ccc(Cl)cc3)cc12 1875347667 BNZHSXQLRMHWTN-UHFFFAOYSA-N 437.931 4.756 0 50 IJAA COc1ccc(Nc2nc(C(=O)N(Cc3ccc(OC)c(OC)c3)C(C)C)cs2)cc1 2325738612 REUVMSHHSWSJSQ-UHFFFAOYSA-N 441.553 4.963 0 50 IJAA COc1ccc(OC)c(NC(=O)Oc2cc(C)c(I)cc2C)c1 640829 SPIAELVFZJFKQA-UHFFFAOYSA-N 427.238 4.536 0 50 IJAA COc1ccc(Br)c([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1 668382 AASZCXOXZKEFCS-INIZCTEOSA-N 431.315 4.535 0 50 IJAA O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCc1ccc(Cl)c(Cl)c1 1136025 HDNKOACCDAEZMN-UHFFFAOYSA-N 428.315 4.985 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1144890 RAXBRHAQAMOHEC-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA COc1ccccc1C(=O)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 1163911 WRMUSPAGANXCJB-NDEPHWFRSA-N 437.495 4.856 0 50 IJAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1170898 CVLVHBWNCFQNAI-UHFFFAOYSA-N 449.400 4.558 0 50 IJAA CCCOc1ccc(C(=O)Nc2ccc(C(=O)NC[C@@H]3OCCc4ccccc43)cc2)cc1 2841500 CXZBFKAETWCWNG-VWLOTQADSA-N 444.531 4.772 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1C 8608628 WNPVGYPZOZHSMJ-UHFFFAOYSA-N 426.563 4.759 0 50 IJAA C[C@H](Cc1ccsc1)NC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 12247099 OZBZOYBGXHJFHY-OAQYLSRUSA-N 447.648 4.797 0 50 IJAA Cc1cccc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)n1 12318003 GCEDSENKYUJMPR-UHFFFAOYSA-N 428.580 4.648 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@H](CC(=O)O)c1ccc(OC2CCCC2)cc1 12372266 GHJOSAANGQIUMA-OAQYLSRUSA-N 434.492 4.917 0 50 IJAA COCCN(Cc1nc(C(C)C)cs1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12709549 AVFNCYGTBPFGFE-FQEVSTJZSA-N 427.658 4.594 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1 14974686 NGVLSBHRLVHCMB-UHFFFAOYSA-N 438.524 4.615 0 50 IJAA c1ccc(CSc2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1 20057438 HESOMXOFVYSEML-UHFFFAOYSA-N 449.605 4.642 0 50 IJAA COc1ccc(-c2nc(CN3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)c(OC)c1 20454691 XQMDKBDGJPIXMV-MRXNPFEDSA-N 426.538 4.824 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccccc1C(F)(F)F 20522722 LDLVEDCLLJAGJW-UHFFFAOYSA-N 449.454 4.828 0 50 IJAA C[C@@H]1CN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C[C@@H](C)O1 225364842 WEDDPBQCCHZMJM-JMSUXXDKSA-N 443.591 4.919 0 50 IJAA O=S(=O)(Nc1nnc(-c2ccc(F)c(F)c2)o1)c1c(Cl)cc(Cl)cc1Cl 240569414 HAMFQTSYEMJXMV-UHFFFAOYSA-N 440.642 4.776 0 50 IJAA O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccccc5Cl)[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 245257008 VOBRPUMLTGDMEW-WHOODXFESA-N 442.902 4.668 0 50 IJAA C[C@H](NC(=O)c1ccc(-n2ncc3ccccc32)cc1Cl)c1ccc2c(c1)CC(=O)N2 435533165 HXNIKQQFHFCDEX-AWEZNQCLSA-N 430.895 4.665 0 50 IJAA CCCCOc1ccc2c(c1)CCOC21CCN(C(=O)c2cc(C)nc3onc(C)c23)CC1 1857678542 MPHVGAYUVIYGEW-UHFFFAOYSA-N 449.551 4.723 0 50 IJAA Cc1[nH]c2ccc(F)cc2c1CCNC(=O)/C=C/c1ccc(OCc2cccnc2)cc1 1875341706 DMQDOJLGBVXOSE-IZZDOVSWSA-N 429.495 4.962 0 50 IJAA COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccccc1Cl 1067866 RYSOMKGNUPSOES-UHFFFAOYSA-N 438.867 4.624 0 50 IJAA Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1C 2886170 BLZYLAPXGBJBIF-UHFFFAOYSA-N 437.352 4.740 0 50 IJAA Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)/C=C/c3cccc(F)c3)c(N(C)C)nc12 12080108 HNSRKVVNVMCHNJ-JHUUHBRDSA-N 447.554 4.969 0 50 IJAA CC1(C)C[C@@]1(CNC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1)c1ccccc1 12591418 XPZHBDBYOQKMNY-AREMUKBSSA-N 428.536 4.558 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC3)cc1 17094927 BAMMETVZPNZHSN-CVEARBPZSA-N 426.538 4.627 0 50 IJAA COc1ccc(-c2noc(CN(C)Cc3cc4ccccc4s3)n2)c(OC)c1OC 19840048 LTPGUAHGWUFPNI-UHFFFAOYSA-N 425.510 4.609 0 50 IJAA CC(=O)c1ccc(-n2ccc3c(cnc4c(-c5cccc(Cl)c5)c(C)nn43)c2=O)cc1 19962560 ADRFXXKJYNEBCY-UHFFFAOYSA-N 428.879 4.865 0 50 IJAA Fc1ccc(-n2cccn2)c(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)c1 96792294 ULYAXOCSZGGIKS-VWLOTQADSA-N 440.607 4.647 0 50 IJAA CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 137948974 OPQARVUTIOVVNJ-ISJGIBHGSA-N 442.515 4.753 0 50 IJAA COc1ccc(Cl)cc1C(=O)N1CCCN(c2cc(-c3ccc(C)c(C)c3)n[nH]2)CC1 169753134 QRFLZEISZFMHNS-UHFFFAOYSA-N 438.959 4.708 0 50 IJAA O=C(Nc1cccc(C(=O)NCC[C@H]2CCCNC2)c1)Nc1ccc(Cl)c(Cl)c1 170676949 URSBPRXLOZKHQN-CQSZACIVSA-N 435.355 4.757 0 50 IJAA O=C(COc1ccc2c(c1)OCO2)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229643419 RRSDHIPJYHLRFR-NMXJZEHHSA-N 446.459 4.803 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239212562 SYCWZYNGUUMWOW-LBTBCDHLSA-N 443.496 4.582 0 50 IJAA O=C(c1ccc(F)cc1)[C@@H]1CCCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)C1 241862569 SREJVGJTNDXEFG-MRXNPFEDSA-N 447.388 4.630 0 50 IJAA CCOc1cccc([C@@H]2C[C@H]2NC(=O)N2CCC(F)(c3cc(OC)cc(OC)c3)CC2)c1 1312591848 VQABZDKYBAAUST-XZOQPEGZSA-N 442.531 4.629 0 50 IJAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NC2C3CC4CC(C3)CC2C4)cc1 1857526874 FLJXHPVRTOXJDA-UHFFFAOYSA-N 447.531 4.853 0 50 IJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1 1127514 BGJJPKNVEPVROA-UHFFFAOYSA-N 439.515 4.956 0 50 IJAA O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 1149746 PNKMCWAMFHNWCD-UHFFFAOYSA-N 432.501 4.658 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1177621 DNMJLEKOCGDLPM-HXUWFJFHSA-N 439.298 4.839 0 50 IJAA CCNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 1219236 RQZUURISGGGLHV-UHFFFAOYSA-N 442.968 4.794 0 50 IJAA CC(C)CC(=O)N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 2666979 WLUYALUNHHDNBR-MRXNPFEDSA-N 432.804 4.985 0 50 IJAA Cc1ccc(C(=O)N2CCc3cc(CNC(=O)c4ccc(Br)cc4)ccc32)cc1 8607247 FEJHXHDBPSIEDA-UHFFFAOYSA-N 449.348 4.890 0 50 IJAA aggregator CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(CN3CCCC3)s2)CC1 11816289 XNJWGEKSVBDBDY-UHFFFAOYSA-N 426.626 4.732 0 50 IJAA O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccc(O[C@H]2CCOC2)cc1)C1CCCC1 11910203 WBQUKQAJGUXOHT-QHCPKHFHSA-N 431.536 4.829 0 50 IJAA Cc1c([C@H](C)NC(=O)c2ccc(OC3CCN(CC(C)(C)C)CC3)c(Cl)c2)cnn1C 12386271 CZHLQZUWYAIJDK-INIZCTEOSA-N 447.023 4.762 0 50 IJAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)N(CC1CC1)C[C@H]1CCCO1 12386718 ZHIHTVOTMOCBLM-HXUWFJFHSA-N 443.975 4.543 0 50 IJAA COc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)N4c5ccccc5C[C@@H]4C)c3N2)cc1 17102100 YBQJYUOUXMXGEI-ONTRVFCTSA-N 438.478 4.846 0 50 IJAA CCOc1ccc(CN2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1 19889958 JDAQRPQVQTWRAH-UHFFFAOYSA-N 446.591 4.991 0 50 IJAA CCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@]12C 34871027 HVUYZRAQHFYMES-WGHDKNDMSA-N 446.584 4.603 0 50 IJAA CC(C)c1ccc([C@]2(C)NC(=O)N(CN3CCC[C@H]3c3nc4ccccc4s3)C2=O)cc1 239347154 MFIAJOLUGWMDTA-CPJSRVTESA-N 448.592 4.981 0 50 IJAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1 263619531 ZCPLVGVOHVARMC-LJQANCHMSA-N 442.397 4.899 0 50 IJAA Clc1ccc(CN2C[C@@H]3CN(Cc4ncc[nH]4)C[C@]3(CCc3ccccc3)C2)s1 1772808833 CFLLLKOHPQWUSJ-XXBNENTESA-N 427.017 4.691 0 50 IJAA COc1cccc(OCc2cc(CNC(=O)N(C)Cc3nc(C)cs3)ccc2F)c1 1875259273 AXWCPEKTNPVQIX-UHFFFAOYSA-N 429.517 4.520 0 50 IJAA Cc1ccnc(Oc2cc(NC(=O)NC[C@H](CO)Cc3cc(F)ccc3F)ccc2C)c1 1875264558 BLKUWGXADLPNEY-QGZVFWFLSA-N 441.478 4.742 0 50 IJAA CC1(C)OC(=O)c2ccccc2[C@H]1C(=O)OCC(=O)Nc1ccc(-c2ccccc2)cc1 1875346030 QPQKHZLLJJJREN-QHCPKHFHSA-N 429.472 4.568 0 50 IJAA O=C(CCc1cccc2cnccc12)N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1 1875352324 BMUXXXAAOTUOGT-NRFANRHFSA-N 427.470 4.577 0 50 IJAA CCOC(=O)c1cc(C(=O)c2cccc(OC)c2)n2ccc(C(=O)c3ccccc3)cc12 638934 INEIOIWGYAIQTF-UHFFFAOYSA-N 427.456 4.587 0 50 IJAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)s1 1070448 JNGQUESEQLYVNH-QHCPKHFHSA-N 425.937 4.760 0 50 IJAA CN(c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1)S(=O)(=O)c1ccccc1 1172480 UTEUDAFFAMBYEF-UHFFFAOYSA-N 449.359 4.749 0 50 IJAA O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccc(I)cc1 1181090 YLELZUNYDDUPJL-UHFFFAOYSA-N 439.256 4.858 0 50 IJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc2)cc1 1198292 URZFZJHIIXQXDB-UHFFFAOYSA-N 438.549 4.653 0 50 IJAA CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc12 2842756 VGZYXNLUCAKUMK-UHFFFAOYSA-N 442.556 4.669 0 50 IJAA O=C(C[C@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1cccs1)Nc1ccc(Cl)cc1 2882009 JNWXNGHMDUWCEN-IBGZPJMESA-N 439.924 4.768 0 50 IJAA CCOc1ccc(NC(=O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 9972199 AZEDYUSRDWKTJM-UHFFFAOYSA-N 444.575 4.672 0 50 IJAA O=C(c1cc(C(F)(F)F)ccc1Cl)N1CCC[C@](CO)(Cc2ccccc2F)C1 12090897 YRZJKIAFMWDJBD-FQEVSTJZSA-N 429.841 4.955 0 50 IJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccccn2)c(F)c1 12208216 RUVGZLJYQWWBDP-SANMLTNESA-N 429.495 4.818 0 50 IJAA COC(=O)c1sc2nc(CN(C)Cc3ccco3)ccc2c1NC(=O)c1ccc(C)cc1 12210591 YKJZGKOCYSLNCX-UHFFFAOYSA-N 449.532 4.869 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N2CCc3ccccc3C2)c1 12301681 FSAVRCBTGPAKHR-UHFFFAOYSA-N 434.580 4.680 0 50 IJAA CC(=O)c1cccc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)c1 12372824 RCXGNSQQSCIDLO-UHFFFAOYSA-N 430.552 4.542 0 50 IJAA Cc1ccccc1N1CCN([C@@H]2CCCN(Cc3nc(-c4ccccc4)cs3)C2)CC1 19795164 SYZKITZSZASLTQ-HSZRJFAPSA-N 432.637 4.905 0 50 IJAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1C 20615504 MTVRRIXKQXGKSW-UHFFFAOYSA-N 429.402 4.638 0 50 IJAA FC(F)(F)c1cccc(N2CCN([C@H]3CCCN(Cc4c[nH]c5ccccc45)C3)CC2)c1 23373432 XANHXRFJLPMGSS-QFIPXVFZSA-N 442.529 4.973 0 50 IJAA O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Br)c2ccccc21 98181669 ATOBJZOVMPIWCJ-UHFFFAOYSA-N 448.729 4.751 0 50 IJAA C[C@H](CCCC(C)(C)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]3C[C@@H](O)[C@]12C 253610382 NTIXPPFPXLYJCT-XUBJCHELSA-N 436.677 4.525 0 50 IJAA O=C(Cc1csc(-c2ccsc2)n1)NCCCc1nc(-c2ccncc2)cs1 1875253977 OOFSREXQULKPQC-UHFFFAOYSA-N 426.592 4.682 0 50 IJAA COc1ccc(-c2n[nH]cc2C(=O)NC[C@@H](Nc2cccc(OC)c2)c2ccccc2)cc1 1875265104 AKJGDQPRPNVLCI-XMMPIXPASA-N 442.519 4.677 0 50 IJAA C=CC(=O)N1CCCc2cc(C(=O)N3CCO[C@@H](c4ccc(Cl)c(Cl)c4)C3)ccc21 1875371912 PNQVJAGUBZEQME-OAQYLSRUSA-N 445.346 4.672 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 1205512 LSAUTSPJNXCAKG-UHFFFAOYSA-N 439.265 4.980 0 50 IJAA COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc(OC)c1OC 1208782 IHGMCIDOEAJYKW-UHFFFAOYSA-N 436.489 4.947 0 50 IJAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cccc(NC(C)=O)c1 2855511 KUIMZHORDNVQDK-UHFFFAOYSA-N 425.535 4.969 0 50 IJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@H](c1ccc(OC)cc1)C2 8594183 HVYXGUTYGSTPIC-GOSISDBHSA-N 433.504 4.712 0 50 IJAA Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 12075764 VLWZFNKVNVREEZ-QFIPXVFZSA-N 445.563 4.883 0 50 IJAA CC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 12380132 OTCBNFGLCZJBIQ-LSDHHAIUSA-N 430.715 4.839 0 50 IJAA CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 17096141 XCODBBORNLWWNE-UHFFFAOYSA-N 428.642 4.788 0 50 IJAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(CCCOC)c3n2)s1 20605593 KMAPDJTXGMXJKI-UHFFFAOYSA-N 429.489 4.800 0 50 IJAA CN(C(=O)c1ccc(COc2ccc(Br)cc2)o1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 252517094 ZMGGWKNGKORATN-BHIYHBOVSA-N 434.330 4.507 0 50 IJAA CCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)no2)cc1OCC 263616934 LGITXROMZLHPED-IBGZPJMESA-N 439.487 4.579 0 50 IJAA CCC[C@H]1CC[C@H](C(=O)NS(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1 1875343770 UITUCXJRSZPRPN-IYARVYRRSA-N 431.554 4.899 0 50 IJAA Cc1sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 2777188 GMKSXPJBBNBTPC-IRXDYDNUSA-N 426.538 4.551 0 50 IJAA COCc1nnc(SCC(=O)Nc2ccc(C)cc2C)n1-c1cccc2ccccc12 2839752 CGDZKFFLHQHMFJ-UHFFFAOYSA-N 432.549 4.915 0 50 IJAA COc1ccc(C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 2880246 TULLZDRBQJVZNS-UHFFFAOYSA-N 438.549 4.982 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cc1Br 2982142 CQVNWWZFGZIOBH-UHFFFAOYSA-N 434.142 4.891 0 50 IJAA O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(Br)c2)cc1 9581552 HASUXBIWLBOGIK-UHFFFAOYSA-N 439.265 4.652 0 50 IJAA COC(=O)c1ccc(CN2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc1 11784430 MKNQIMQPEMFXBL-VWLOTQADSA-N 431.532 4.534 0 50 IJAA Cc1c(C(=O)N(C)Cc2cccc3ccccc23)sc2ncnc(N[C@H]3CCOC3)c12 11975700 TTXWGGGDOGOHST-SFHVURJKSA-N 432.549 4.626 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3nc4ccccc4n3C)C2)cc1Cl 12306679 YKLOZKJKIKSJAM-KRWDZBQOSA-N 440.975 4.866 0 50 IJAA Cc1oc(-c2cccs2)nc1CN1CCC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)C1 12715253 OJPRXZZEVSONRJ-KRWDZBQOSA-N 434.565 4.835 0 50 IJAA Cc1ccc([C@H](C)CCN2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)o1 15062626 VFIZSYYEBDMDOU-GOSISDBHSA-N 426.557 4.984 0 50 IJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cc(Cl)ccc2OC(C)C)NC(=S)N1 18093619 ITDGRXQWLNFJRP-FQEVSTJZSA-N 429.973 4.867 0 50 IJAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 18276936 VDGHBABJLAMNGG-PHVLTXCSSA-N 444.575 4.683 0 50 IJAA CC(C)(C(=O)N=c1[nH][nH]c2ccc(Br)cc12)c1csc(-c2cccs2)n1 1875358942 NXZLFJSWGBKWRW-UHFFFAOYSA-N 447.383 4.849 0 50 IJAA Cn1cccc1CNC(=O)c1cc(/C=C/c2ccncc2)nc2ccc(Br)cc12 2325748805 ULTPYNODRXOYLG-GQCTYLIASA-N 447.336 4.831 0 50 IJAA CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865663 AJWKUUPOJWIAIL-RYUDHWBXSA-N 445.283 4.834 0 50 IJAA COC(=O)c1cc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc(C(=O)OC)c1 995366 IHFWAEUPAKESTC-OAQYLSRUSA-N 435.501 4.732 0 50 IJAA COC(=O)Cc1ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1 1118582 OGIJYAASHCSAKL-UHFFFAOYSA-N 444.365 4.505 0 50 IJAA CC(C)Oc1ccccc1NC(=O)c1ccccc1OCC(=O)N[C@@H](C)c1ccccc1 1124068 BOLLPHXZSSIMNS-IBGZPJMESA-N 432.520 4.982 0 50 IJAA COc1ccccc1C(=O)C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 1163910 WRMUSPAGANXCJB-MUUNZHRXSA-N 437.495 4.856 0 50 IJAA O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(C(=O)C2=CCCCC2)CC1 11842114 UNAKFERYIDHLTN-UHFFFAOYSA-N 427.936 4.844 0 50 IJAA COc1ccc(/C=C/CN2CCC(C(=O)Nc3cccc(-c4nnc(C)s4)c3)CC2)cc1 12197397 XTQKFFRZAXSBKA-SNAWJCMRSA-N 448.592 4.886 0 50 IJAA CC1=C(C(=O)OCCCc2ccccc2)[C@H](c2ccccc2Br)CC(=O)N1 12416455 HUNMRBBJTRHNPF-SFHVURJKSA-N 428.326 4.503 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)CCc1[nH]nc2c1CCCC2 12430067 CIDRVLZZSDLBFR-JOCHJYFZSA-N 431.584 4.545 0 50 IJAA COc1ncccc1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cccc(C)c3)c2)C1 12583921 NZIWTVAFDAYDBE-OAQYLSRUSA-N 429.520 4.557 0 50 IJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 13306014 ARWSYFVGOOXPJO-JQBYJRRVSA-N 430.301 4.846 0 50 IJAA biogenic CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1 19771653 WIPMPKKZRNHALC-UHFFFAOYSA-N 427.961 4.731 0 50 IJAA COc1cc(OC)c(OC)cc1CN1CCC[C@H](c2n[nH]cc2-c2c(F)cccc2F)C1 20599348 CPXVGGLKMWAMCQ-HNNXBMFYSA-N 443.494 4.760 0 50 IJAA CN(CC[C@H](Oc1ccc(C(=O)c2nccs2)cc1)c1ccc(Cl)cc1)CC(=O)O 71773468 PFYHOXGTFSSYBE-IBGZPJMESA-N 444.940 4.554 0 50 IJAA in-vitro Brc1ccc(C2=C[C@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 100488502 CJTLEQZYYZCEDZ-MRXNPFEDSA-N 432.119 4.859 0 50 IJAA O=C(NC[C@H](c1ccccc1)N1CCc2sccc2C1)c1cccc(Cn2ccnc2)c1 410351776 HLMHKYFBHZFHDG-XMMPIXPASA-N 442.588 4.522 0 50 IJAA O=C(CCc1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 498245717 YJRQUNGMGWMKFP-OAQYLSRUSA-N 435.499 4.673 0 50 IJAA Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)N1CCN(C(C)(C)C)CC1 1320570512 VFUGUOCNGHDWQZ-UHFFFAOYSA-N 428.964 4.849 0 50 IJAA CC(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)cc1 1875325476 YRELLOIUWHWCAP-UHFFFAOYSA-N 438.130 4.515 0 50 IJAA Cc1ccncc1/C=C/C(=O)NC1(c2ccccc2)CN(C(=O)c2ccc3c(c2)CCC=C3)C1 1875358829 LCOLAMHXRLBOBE-BUHFOSPRSA-N 449.554 4.530 0 50 IJAA CC(C)(C)n1ncc2c(N3CCC4(CC3)C[C@@H]4c3nnc(-c4cccc(F)c4)o3)ncnc21 2325717259 PCRHMGCMTFQPFP-GOSISDBHSA-N 447.518 4.545 0 50 IJAA CCN(Cc1cccc(OC)c1OC)C(=O)c1csc(Nc2ccc(OC)cc2)n1 2325738611 PAISKWBVRFPAQF-UHFFFAOYSA-N 427.526 4.575 0 50 IJAA COC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1[C@H](C(=O)OC)CC2 622584 LHSCTCYLGIBHFZ-QGZVFWFLSA-N 435.501 4.657 0 50 IJAA CCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1Br)Nc1ccccc1-2 669376 BAOAHCITDLEMJP-KRWDZBQOSA-N 445.342 4.925 0 50 IJAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 706326 MCBXTRUPYJOWAL-LLVKDONJSA-N 432.518 4.535 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)c(C)c1 1059693 IUVLYXJKTRIZSI-UHFFFAOYSA-N 442.968 4.996 0 50 IJAA Cc1cc(C)cc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1168111 MAFNZOQGSAETJT-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA COc1ccc(CN(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)cc1O 12073641 PYYLSEMCPWPASB-UHFFFAOYSA-N 426.601 4.780 0 50 IJAA CC(C)N1C[C@H](Sc2ccccn2)C[C@H]1C(=O)N(C)Cc1cc2ccccc2s1 12152875 FAVYDZSDENOUDB-UXHICEINSA-N 425.623 4.898 0 50 IJAA CCn1c(/C=C/c2ccccc2Cl)nc2ccc(I)cc2c1=O 13564565 CWNBXRNKDDDPSX-JXMROGBWSA-N 436.680 4.845 0 50 IJAA O=C(c1ccccn1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 20636977 IWAPUXYPLHQAKP-QHCPKHFHSA-N 434.511 4.664 0 50 IJAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1ccccc1 32541635 VINAJWFDQGETIO-SXOMAYOGSA-N 427.592 4.611 0 50 IJAA C[C@H]1NC(=O)O[C@]12CCN(C(=O)Nc1ccc(Oc3ccccc3)cc1C(F)(F)F)C2 1875361928 IMSCVXJUXBWYFH-XCLFUZPHSA-N 435.402 4.602 0 50 IJAA COc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)/C=C/c3cncc(F)c3)c2)c1 2325707720 MQASPCKQJGJJAV-GFULKKFKSA-N 432.451 4.638 0 50 IJAA CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccc3ccccc23)c2ccccc12 2841635 AHEYRSFBEBLHJP-UHFFFAOYSA-N 433.485 4.660 0 50 IJAA COc1cc(CN2CCC[C@@H](C(=O)N3CCCCCC3)C2)ccc1OCc1ccccc1 9933454 IERIYVKOPINVAE-XMMPIXPASA-N 436.596 4.889 0 50 IJAA O=C(c1csc(-c2cccs2)n1)N1CCC[C@](CO)(Cc2cccc(Cl)c2)C1 12029286 DLDRRTJMEUDZII-NRFANRHFSA-N 432.998 4.982 0 50 IJAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1 12575190 OZLWRIWPQUTJGX-XMMPIXPASA-N 442.943 4.963 0 50 IJAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2c1 13321883 RQVFAOKIAPSJGF-UHFFFAOYSA-N 442.544 4.897 0 50 IJAA COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(F)cc3nc2N(C)C)cc1 14971041 OABQIKZBXCCQIM-UHFFFAOYSA-N 433.483 4.884 0 50 IJAA CN(C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)CCC(=O)c1ccccc1 15067810 LAIOMRGOACKRCH-NRFANRHFSA-N 426.988 4.716 0 50 IJAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1 15769215 LKOTWVLUKWCYDI-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1ccc(Br)cc1 15769683 NVYRQRIVNQBCRD-YVLHZVERSA-N 433.327 4.565 0 50 IJAA Brc1cc(Br)c2c(c1)C=C1CCCC[C@@]1(N1CCOCC1)O2 19708492 WQZAYICHHZIOBZ-QGZVFWFLSA-N 429.152 4.590 0 50 IJAA Cc1cc(Cl)ccc1S(=O)(=O)NC[C@@H]1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O 33971028 VVEXPDRCGCQELD-MSSFHCMRSA-N 440.005 4.790 0 50 IJAA in-vitro O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1 138934674 MPNFCRMMSSJXAV-PCCBWWKXSA-N 438.405 4.757 0 50 IJAA COc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1S(=O)(=O)c1ccccc1 170612674 UAIZJYHBUTWXSJ-NRFANRHFSA-N 426.925 4.889 0 50 IJAA CC(=O)O[C@@H]1C=C2C(C)=C[C@@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253533886 SDHHPVPFUVQWKY-DMUCQPGPSA-N 428.569 4.938 0 50 IJAA O=C(c1cc(C2CC2)nc2ccc(F)cc12)N1CCC(n2c(O)nc3ccccc32)CC1 463326845 LISYCVMRHMADRB-UHFFFAOYSA-N 430.483 4.784 0 50 IJAA Fc1cccc(-n2nncc2-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)c1 904490499 USXNRWUABSSWSF-UHFFFAOYSA-N 437.438 4.521 0 50 IJAA CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 1002437 KXJWTQKSXUBXFN-SJORKVTESA-N 428.579 4.740 0 50 IJAA CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1 1068255 SNEUCIJXPGWCJU-UHFFFAOYSA-N 433.321 4.533 0 50 IJAA O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1 1096051 CTXLNJUJQXDPMK-UHFFFAOYSA-N 441.940 4.563 0 50 IJAA aggregator CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1 1130493 FCDRRHBVZCJHNM-UHFFFAOYSA-N 447.516 4.687 0 50 IJAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NC1CCCCC1 1219341 MMCMIKBVQNDLLR-UHFFFAOYSA-N 441.380 4.638 0 50 IJAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1I 2835532 VVYRHBCWXYNIFZ-UHFFFAOYSA-N 443.240 4.909 0 50 IJAA COc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 8594266 WKXOPQGHAXBUEW-SFHVURJKSA-N 449.503 4.619 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cccn3-c3ccccn3)C2)c(C)c1 12434853 PUUMMVDSEUNQHD-OAQYLSRUSA-N 432.568 4.820 0 50 IJAA Cc1c(C(=O)N(C)[C@H]2CCOC2)sc2ncnc(NCc3cc4ccccc4s3)c12 12511195 GGMBFIRANGYABE-HNNXBMFYSA-N 438.578 4.687 0 50 IJAA CCOc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 12854182 YQZXYWQBEBOBDX-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)c1ccco1)CC2 14998212 WWQJUMHOBCDIOE-XMMPIXPASA-N 442.559 4.860 0 50 IJAA Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)ccc1Br 16282210 AVDVTWOAHGOACB-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C 17098023 RTMJDEPGAJYQDJ-UHFFFAOYSA-N 432.546 4.653 0 50 IJAA COc1ccc(-c2nc(CN3CCN(c4ccc(C(C)=O)cc4)CC3)c(C)o2)c(OC)c1C 19954015 NVTXIDZEIAYLIU-UHFFFAOYSA-N 449.551 4.500 0 50 IJAA C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)[C@@H](C)Oc2ccccc2)CC1 23129308 MVVONSATKJJIOY-DPAQFELZSA-N 428.536 4.745 0 50 IJAA Cc1ccnc2c(NC(=O)/C=C/c3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)cccc12 100976903 SFDQEHALKCEBSP-MLQNFHQPSA-N 449.510 4.507 0 50 IJAA COc1ccc([C@H]2[C@H](c3nc(C4CC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 749907333 XGOIYULESGGNTA-XXBNENTESA-N 433.508 4.925 0 50 IJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC(c4ccc(O)cc4)CC3)ccc21 817608205 PFKULHMMCBIJAJ-RUZDIDTESA-N 427.500 4.866 0 50 IJAA O=C(O)[C@@H]1CS[C@H](c2ccncc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527801 CMKZMTNNTXKISG-FCHUYYIVSA-N 432.501 4.531 0 50 IJAA COc1c(Br)cccc1C(=O)O[C@@H](C(=O)Nc1ccccc1)c1ccccc1 2325874331 IQAZIHJQTXQNEB-LJQANCHMSA-N 440.293 4.995 0 50 IJAA Cc1cc(C)c(CC(=O)N=[S@@](C)(=O)C2CCN(C(=O)CC(C)(C)C3CC3)CC2)c(C)c1 2332238974 SERONOSOEBVJLW-HKBQPEDESA-N 446.657 4.596 0 50 IJAA Cc1cc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(Cl)c1 951491 YSTGRHSGWNYGAJ-NRFANRHFSA-N 432.907 4.803 0 50 IJAA C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 1049410 JEISOKJKCZDNGF-INIZCTEOSA-N 444.940 4.926 0 50 IJAA O=C(COc1ccccc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 1183544 IELMOULOCCNYLE-UHFFFAOYSA-N 435.530 4.561 0 50 IJAA CCCCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1777492 FNQHGJAKSWSQEQ-QHCPKHFHSA-N 442.515 4.712 0 50 IJAA COc1ccc2c(c1)c(CC(=O)NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 6428244 JFIQYBLHMJTKEN-UHFFFAOYSA-N 447.922 4.554 0 50 IJAA biogenic,in-vitro C[C@@H](Cc1cccnc1)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12441418 JMDGCTDXJJJXIF-IBGZPJMESA-N 442.003 4.836 0 50 IJAA CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NCc5ccco5)ncnc4c23)CO1 13536233 HARBKQVFJMEDHW-UHFFFAOYSA-N 435.553 4.896 0 50 IJAA O=C(c1ccccn1)N1CC[C@H]2[C@H](CCCN2C(=O)[C@@H](c2ccccc2)C2CCCC2)C1 14963858 JXUOAYGKKXIYNC-VJTSUQJLSA-N 431.580 4.509 0 50 IJAA O=C(c1cccs1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CC2)C1 14978092 QMYRDFJUZMAJRX-APWZRJJASA-N 428.985 4.586 0 50 IJAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)ccc1F 20255617 MUJAWZCGENEQDV-HSZRJFAPSA-N 434.540 4.975 0 50 IJAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)nn1Cc1ccccc1F 20616374 NAPPCIVXAUQEKO-UHFFFAOYSA-N 437.422 4.598 0 50 IJAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1Cc1ccccc1 100722291 FLZQMQNJFHDFPB-YPAWHYETSA-N 436.870 4.526 0 50 IJAA CC(C)(C)OC(=O)N1CCC2(CCCN(C(=O)c3cnc(-c4ccoc4)s3)C2)CC1 170602396 WCISXNBIGMHKGR-UHFFFAOYSA-N 431.558 4.656 0 50 IJAA CCOC(=O)[C@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)[C@@H]1c2ccccc2C2CC1C2 1875347957 ZMIUPBRFTJZCMN-FYPKQTSISA-N 432.347 4.875 0 50 IJAA O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)c1cc[nH]c2nccc1-2 2325840232 UTKFAPXITCGIGM-UHFFFAOYSA-N 430.895 4.900 0 50 IJAA CCc1ccccc1N(CC(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O 640192 JWHFOAUEBJAZMF-UHFFFAOYSA-N 440.590 4.805 0 50 IJAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1I 1146614 BZVBMIMUOXJJKF-UHFFFAOYSA-N 441.228 4.747 0 50 IJAA CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1 1217084 LRIADFAHJSIJAO-SANMLTNESA-N 433.504 4.790 0 50 IJAA COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1306316 AFWRKDGRAYFBNP-UHFFFAOYSA-N 436.924 4.966 0 50 IJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)cc(OC)c1OC 1420860 DSMBQMULATTZDV-HNNXBMFYSA-N 441.524 4.751 0 50 IJAA FC(F)(F)c1ccc(-c2noc(COc3ccc(I)cc3)n2)cc1 1432783 LGEDRXKUJBJJOJ-UHFFFAOYSA-N 446.166 4.939 0 50 IJAA O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Br)cn1 6456748 DMGXPNPCIJFYDY-QHHAFSJGSA-N 431.142 4.677 0 50 IJAA O=C(O)c1ccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)cc1 9427393 OWFZMKKBLLXJAH-UHFFFAOYSA-N 438.233 4.740 0 50 IJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)c1C 101479879 UCGINXJBCJVAOB-TWOQFEAHSA-N 432.973 4.676 0 50 IJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 239105262 IDIUWGASGGLCDL-PBWTXFEYSA-N 439.533 4.832 0 50 IJAA COc1cc(CCN=c2[nH]c(=NCc3ccc(Cl)cc3)c3ccccc3[nH]2)ccc1F 2325853549 ULSSLMNOJBBDGO-UHFFFAOYSA-N 436.918 4.541 0 50 IJAA Cc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)N(C)c2ccc(Br)cc23)cc1 643559 NYYMXIFMCCOJBX-QHCPKHFHSA-N 448.320 4.659 0 50 IJAA CCOc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)OC 1011789 MYLVJIVLJRZZCX-ZDLGFXPLSA-N 447.896 4.531 0 50 IJAA O=C(Nc1ccccc1Br)[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1 1147839 DDQQBOGHJQDMSN-JTQLQIEISA-N 428.113 4.748 0 50 IJAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)c(C)c1 1170717 RWLAQDCHOMIIKA-INIZCTEOSA-N 448.778 4.855 0 50 IJAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1 3129826 GAZDTGKGMIXORS-AWEZNQCLSA-N 437.179 4.753 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1)N1CCCCC1 11715892 HOODYQXTQVLKOD-UHFFFAOYSA-N 444.579 4.542 0 50 IJAA O=C(CCC1CCN(Cc2ccnc3ccccc23)CC1)Nc1ccc2c(c1)OCCO2 11874681 SAXDSMRIEXYRNN-UHFFFAOYSA-N 431.536 4.637 0 50 IJAA O=C(CC[C@@H]1CCCN(C(=O)c2cc3ccccc3o2)C1)NCc1ccc(F)c(F)c1 12459298 OVVCFROULCDNBD-INIZCTEOSA-N 426.463 4.660 0 50 IJAA Cc1cc(=O)c(C(=O)N2CCCCC2)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2 12726636 LCUOHICZZSSPFO-HSZRJFAPSA-N 431.561 4.557 0 50 IJAA COCCCN(Cc1cc2ccc(OC)cc2nc1-c1ccccc1C)C(=O)[C@H]1CCCO1 14986393 PHYWCIORBBYOGA-RUZDIDTESA-N 448.563 4.763 0 50 IJAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCCc1ccccc1F 15071672 WIJFNIOUXRVDEB-MUUNZHRXSA-N 444.550 4.823 0 50 IJAA Cc1ccc([C@@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c(O)c1C 19312703 BGCXEYXYDDJRMD-SANMLTNESA-N 428.576 4.875 0 50 IJAA Cc1ccccc1N1CCN([C@H]2CCCN(Cc3nc(-c4ccccc4)cs3)C2)CC1 19795165 SYZKITZSZASLTQ-QHCPKHFHSA-N 432.637 4.905 0 50 IJAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN([C@@H]2CCCC(C)(C)C2)CC1 20351946 VRTPILYVJFJNPZ-ILBGXUMGSA-N 436.644 4.784 0 50 IJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc([S@](C)=O)cc1)OCCO3 475611893 JWZMXFNCMRACBQ-MKTHODDLSA-N 440.565 4.616 0 50 IJAA COc1cccc(-n2nc(-c3cccc(NC(C)(C)C)n3)nc2-c2cn3c(n2)CCCC3)c1 1875347646 ATEPDRNLTBEYDJ-UHFFFAOYSA-N 443.555 4.748 0 50 IJAA CC(C)c1nccc(N(C)C[C@H]2CCCN(C(=O)c3[nH]c4ccccc4c3Cl)C2)n1 2325788864 NBYZXTDXVDFUPS-MRXNPFEDSA-N 425.964 4.723 0 50 IJAA COc1ccc2c(c1)c(CC(=O)OCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 1114713 NMHGVEGJXXLKRN-UHFFFAOYSA-N 448.906 4.981 0 50 IJAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156686 XEBILRHRRRTBQP-MRXNPFEDSA-N 428.291 4.703 0 50 IJAA CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1 1217085 LRIADFAHJSIJAO-AREMUKBSSA-N 433.504 4.790 0 50 IJAA CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 1476611 RXNAPVNLPBVQGS-UHFFFAOYSA-N 448.013 4.550 0 50 IJAA C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 8444564 ZCGFQXVEVHXCJB-UXEPBGEESA-N 436.459 4.911 0 50 IJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2ccccn2)c(F)c1 11664947 VMQONZQWQLRDBW-VWLOTQADSA-N 447.535 4.977 0 50 IJAA COCCN1CC[C@@H](CN(C)Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)C1 11713150 OBKCFIKGUZTUBY-QHCPKHFHSA-N 432.612 4.556 0 50 IJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccncc2)CC1 14973023 AHWMOVSXBHXHQX-QHCPKHFHSA-N 437.584 4.878 0 50 IJAA COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 33814630 UWZANWYHLVYGCG-GOSISDBHSA-N 445.635 4.548 0 50 IJAA O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H](c2ccccc2)[C@](F)(C(=O)O)C1 725240785 CARZRMFFHUTYEO-OZXSUGGESA-N 431.463 4.828 0 50 IJAA C[C@@H](Oc1ccccc1F)c1nc(-c2ccn(C)n2)nn1-c1cccc(C(F)(F)F)c1 1875348042 GQQVQLPQAUUVSF-CYBMUJFWSA-N 431.393 4.966 0 50 IJAA C[C@H](n1nc(-c2ccnc(-n3cncn3)c2)nc1-c1ccc(C(C)(F)F)cc1)C(F)(F)F 1875349374 VBMLKXWIGNMWRH-LBPRGKRZSA-N 449.387 4.823 0 50 IJAA Cc1ccccc1CN(c1ccc(C(=O)NCc2ccccc2Cl)cc1)S(C)(=O)=O 1129254 BHALCHWSIMDZMM-UHFFFAOYSA-N 442.968 4.545 0 50 IJAA CN(C(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3)c1ccccc1 1787473 MFBXHUPREHGERA-UHFFFAOYSA-N 430.624 4.597 0 50 IJAA O=C1N/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccc(Br)cc1 8451612 GWBHSPAFBMXEGU-OQLLNIDSSA-N 425.204 4.561 0 50 IJAA C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3cccnc13)CCO2 12028311 CKZVWYBIJPVKST-NDEPHWFRSA-N 440.543 4.916 0 50 IJAA Cc1c(C(=O)N[C@H](c2ccccn2)C(F)(F)F)sc2ncnc(NC3CCCC3)c12 14882418 GNNJVBKLTGMDFD-MRXNPFEDSA-N 435.475 4.783 0 50 IJAA COc1ccccc1CCc1nnc(CCC(=O)N[C@@H](C)c2cccc3ccccc23)o1 14974992 VWDVYKUDRIHMPI-SFHVURJKSA-N 429.520 4.827 0 50 IJAA CCOc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(I)c1O 15016342 XQRATLVBIHWQAX-SOFGYWHQSA-N 433.245 4.820 0 50 IJAA Cc1ncsc1CCOc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2cccs2)c1 19112928 ANPJTKVGTPWLRS-FQEVSTJZSA-N 442.606 4.956 0 50 IJAA COc1ccc(-c2nc(CN3CCCOc4c(cccc4OC)C3)c(C)o2)c(OC)c1C 19809850 CXJIGXSYEBLADO-UHFFFAOYSA-N 438.524 4.769 0 50 IJAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)N=C(Nc2nc3ccccc3o2)N1 19874508 WDAWQEFFEVVLMI-JOCHJYFZSA-N 441.466 4.992 0 50 IJAA CCCSc1ccccc1N1CCN(CCC(=O)c2ccc(OC)c(OC)c2)CC1 96026810 MLWKQMVJFDJLJF-UHFFFAOYSA-N 428.598 4.601 0 50 IJAA O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)N[C@@H](c1ccccc1)c1nccs1 170621217 HVEKWAZAOJJQHM-AEFFLSMTSA-N 429.954 4.505 0 50 IJAA COc1ccc(NC(=O)c2cc3cc(Oc4ccccc4)ccc3n3nnnc23)cc1Cl 170622737 QZGPWYTXZBUZTE-UHFFFAOYSA-N 445.866 4.984 0 50 IJAA C[C@@H](Oc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 438053291 UMGHHUNNNWCHTF-LLVKDONJSA-N 426.822 4.657 0 50 IJAA O=C1CCCc2cc(NC(=O)NCc3ccc(Cn4cnc5ccccc54)cc3)ccc2N1 491357609 ADFQJTPGMSNARX-UHFFFAOYSA-N 439.519 4.681 0 50 IJAA O=C(NC[C@@]1(Cc2ccc(F)cc2)CCC[C@H]1O)Nc1ccc(OCC(F)(F)F)cc1 1475931072 JMZPQAPQQVZFBF-CTNGQTDRSA-N 440.437 4.662 0 50 IJAA C[C@H]1C[C@@H](CC(=O)N2CC[C@@](C)(CN=c3cc(Cl)nc(C(C)(C)C)[nH]3)C2)CC[C@H]1C 1875338027 MEGJVZBSJCQLRN-REYXVDKWSA-N 435.056 4.962 0 50 IJAA CC(C)c1ccsc1C(=O)N1C[C@@H]2C[C@H](C1)CS(=O)(=NC(=O)C[C@H]1CC=CCC1)C2 2332238455 ZJTOBWRBBMVJEQ-WBDFLUISSA-N 448.654 4.704 0 50 IJAA COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 1065031 SGINIAFGBDGBGC-UHFFFAOYSA-N 449.938 4.563 0 50 IJAA COc1ccc2nc(S[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc(C)c2c1 1115322 CKVYTCFWQSYERP-NRFANRHFSA-N 429.501 4.524 0 50 IJAA O=C(Nc1c(-c2cccs2)nc2ccccn12)c1cccc(I)c1 1181618 LEYKVSCRDYVWPZ-UHFFFAOYSA-N 445.285 4.920 0 50 IJAA CCOc1ccc(NC(=O)CSc2nccc(-c3cccc(OC(F)F)c3)n2)cc1 2808900 YAWOYTQSRCINOH-UHFFFAOYSA-N 431.464 4.875 0 50 IJAA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 4083944 UDPGHBMLPMRGPN-VWLOTQADSA-N 442.515 4.679 0 50 IJAA Cc1c(C(=O)NCc2ccco2)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12149134 RAOKRYKMEZGAQZ-UHFFFAOYSA-N 431.521 4.659 0 50 IJAA FC(F)(F)c1cccc(Cc2noc(CN3CCC[C@H](OCc4ccccc4)C3)n2)c1 12297535 DMTNHJJYJGBAMJ-FQEVSTJZSA-N 431.458 4.860 0 50 IJAA CCN(Cc1ccccc1)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 12444369 QRAKUMATYUTYRF-UHFFFAOYSA-N 440.591 4.980 0 50 IJAA c1ccc(CN2CCC[C@@]3(CCCN(Cc4nc(COc5ccccc5)no4)C3)C2)cc1 12472080 YEWFSVPHLHRDLG-AREMUKBSSA-N 432.568 4.527 0 50 IJAA CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 14166285 SBXZMZQXEFZVAE-FQEVSTJZSA-N 436.577 4.630 0 50 IJAA COc1ccccc1CCC(=O)N1CCC[C@H](CCC(=O)Nc2ccc(Cl)cc2)C1 14979555 NTWLUTFIWWDIBS-GOSISDBHSA-N 428.960 4.939 0 50 IJAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1 20235870 FPFGIZJMZYYCDD-AREMUKBSSA-N 435.531 4.905 0 50 IJAA CCN(CC)[C@H](C(=O)OCc1nc2cc(F)ccc2n1CC(F)(F)F)c1ccccc1 2325727208 WJIAUUFGUJOTIQ-FQEVSTJZSA-N 437.437 4.864 0 50 IJAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1100380 OYMNZJWTYMFZHO-UHFFFAOYSA-N 439.286 4.523 0 50 IJAA CCOc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 1170483 HTMZNKFNEKFTCO-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA CCCCOc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2874061 QIHZZKLLKLIEBP-JOCHJYFZSA-N 436.537 4.884 0 50 IJAA CCc1n[nH]c(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)c1C 11935333 JYRZHIDBJNNNGM-LJQANCHMSA-N 434.515 4.578 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(Cl)c(F)c3)C2)c(OC)c1 12049916 HDMJGXRXDJGOQM-QGZVFWFLSA-N 448.966 4.805 0 50 IJAA Cc1c(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cnn1C 12192595 IBMJYXBZXVUUNF-OAQYLSRUSA-N 427.552 4.728 0 50 IJAA Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)c1 12674579 MKSLVWNSVFQHBO-UHFFFAOYSA-N 448.342 4.759 0 50 IJAA Cn1c(SC[C@@H]2CCCO2)nnc1C1CCN(Cc2cc3ccccc3s2)CC1 14998599 RNRSQGDGGMGKOF-SFHVURJKSA-N 428.627 4.681 0 50 IJAA CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)c1 101875467 WPTOZASBYJFDHP-FCJDFRRUSA-N 428.532 4.765 0 50 IJAA CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1c(C)[nH]n(-c2cccc(Cl)c2)c1=O 136476296 JATDBPDZPOLEKY-ODLFYWEKSA-N 427.291 4.587 0 50 IJAA CC(C)(CO)[C@@H](NC(=O)Nc1ccc(N2CCSCC2)c(Cl)c1)c1cccs1 253425587 UXQMEXUEJJJMFV-SFHVURJKSA-N 440.034 4.836 0 50 IJAA COc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)c(OC)c1 263615106 AOWKTIPMVCSUSK-HXUWFJFHSA-N 438.871 4.542 0 50 IJAA CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)c1 1119537 MJQSERBTPNKEEG-UHFFFAOYSA-N 430.917 4.617 0 50 IJAA COCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 2853341 KDNFZVNFQAKJAI-QHCPKHFHSA-N 445.446 4.916 0 50 IJAA CCc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)/C=C/c2ccccc2)s1 2999306 IBWHERAMRVDXSP-OUKQBFOZSA-N 438.578 4.792 0 50 IJAA Cc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)c2c1 8611973 PMXFZBONQCTPOC-QFIPXVFZSA-N 439.577 4.623 0 50 IJAA COc1cccc(CNCC[C@@H]2CCC(=O)N2CCc2nc(-c3ccccc3)cs2)c1 12279515 MNNWXRSUFXXBQF-NRFANRHFSA-N 435.593 4.532 0 50 IJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCC[C@@H](Nc4ccccc4)C3)cc2)c1 12319656 WEFYFNSPJWRCSE-JOCHJYFZSA-N 444.531 4.652 0 50 IJAA O=C(Nc1ccc(Br)cn1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 12648718 QMTPJUHXXGLBSU-UHFFFAOYSA-N 445.166 4.825 0 50 IJAA COC(=O)c1cc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)ccc1Cl 20026859 GZKQCPNYBHAFJM-UHFFFAOYSA-N 434.923 4.937 0 50 IJAA S=C(NCCc1ccccc1)NNc1nc(-c2ccccc2)c2ccc(Cl)cc2n1 170620059 QGTIKLPEPJWUIB-UHFFFAOYSA-N 433.968 4.984 0 50 IJAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(OCC)c5)no4)cc3CO2)cc1 263619064 WSNHPLIGYWFDST-JOCHJYFZSA-N 432.480 4.669 0 50 IJAA COC(=O)[C@H](NC(=O)c1c(Cl)cccc1OCC1CC1)c1cccc(C(F)(F)F)c1 1462591998 WFRDFIWWRHJDAV-GOSISDBHSA-N 441.833 4.792 0 50 IJAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc(OC)c(OC)c3)cc12 637449 PBLCJRKGQXIAEW-UHFFFAOYSA-N 448.450 4.565 0 50 IJAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(C(=O)N[C@H](C)CCc2ccccc2)nc1 657444 JZMYKFGESTWECY-NHCUHLMSSA-N 429.564 4.584 0 50 IJAA COc1ccc(Br)cc1[C@H]1SCCN1S(=O)(=O)c1ccc(Cl)cc1 845496 BDQWSLMYLHYUMW-MRXNPFEDSA-N 448.791 4.547 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cccc(Cl)c1 1003821 KFBUXRFXLADKEX-UHFFFAOYSA-N 429.929 4.505 0 50 IJAA COC(=O)c1ccc(Cl)c(NC(=O)CSCc2ccc(Br)cc2)c1 1060590 TYYFVIGHBGGLNA-UHFFFAOYSA-N 428.735 4.761 0 50 IJAA CCc1ccc(OCc2ccc(-c3nc4c5c(C)c(C(=O)OC)sc5ncn4n3)o2)cc1 2799397 PZCOWQVSNKDVHO-UHFFFAOYSA-N 448.504 4.835 0 50 IJAA CCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 9559828 DBZFRLCTAJCUPP-MRXNPFEDSA-N 443.540 4.999 0 50 IJAA CCn1cc(CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)c(C)n1 11841722 XSBVGBBLWGKONF-UHFFFAOYSA-N 445.007 4.581 0 50 IJAA CCCCc1cc(=O)oc2cc(C)cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c12 11865509 FGUAEYFKJLZFKD-UHFFFAOYSA-N 426.465 4.689 0 50 IJAA CCC(=O)N[C@H](c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2)C(C)C 11999554 MMPFGENWQWECRC-SANMLTNESA-N 445.611 4.535 0 50 IJAA Cc1c(C(=O)N2CCCC[C@@H]2c2cccnc2)sc2ncnc(NCc3ccco3)c12 12026242 XRNZRDLCOWKMRT-GOSISDBHSA-N 433.537 4.967 0 50 IJAA Cc1cccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 12036396 BBQIJYTZHBRQLB-AREMUKBSSA-N 444.623 4.632 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)c1OC 19221204 VOCGLDSRDWWJJI-HSZRJFAPSA-N 446.576 4.845 0 50 IJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)c(F)c1 19791314 FYNZHURIZCJREJ-HSZRJFAPSA-N 434.540 4.975 0 50 IJAA Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)c(Cl)cc12 223225708 SFFSFTVNQWWJFS-JOCHJYFZSA-N 439.899 4.523 0 50 IJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCO[C@]4(CCc5ccccc54)C3)c2c1 753754250 KAXXNYNNSRDFDK-MUUNZHRXSA-N 435.527 4.919 0 50 IJAA CC[C@H]1c2cc(Cl)cc(Cl)c2CCN1C(=O)CN(CCc1ccccc1)C(C)=O 1875346833 NODAYISGDSCQPH-QFIPXVFZSA-N 433.379 4.920 0 50 IJAA CCOCCCn1c(-c2cnc3onc(C)c3c2)nnc1N1CC[C@@H](c2ccc(C)cc2)C1 2325704057 IJYPUHRFXHJRLJ-HXUWFJFHSA-N 446.555 4.519 0 50 IJAA CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325729647 IRMIEHUAORFBKA-QXLXQBSBSA-N 448.450 4.799 0 50 IJAA O=C(CSCc1ccccc1Br)N1CCN(c2cccc(Cl)c2)CC1 664453 LAXYCXNRMFTSAH-UHFFFAOYSA-N 439.806 4.685 0 50 IJAA COC(=O)c1ccccc1NC(=O)Cn1c(SCc2ccccc2)nc2ccccc21 678770 JVSQUSWWZIFPJK-UHFFFAOYSA-N 431.517 4.754 0 50 IJAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12 944123 LYFRRLGLWXDFIK-UHFFFAOYSA-N 448.500 4.683 0 50 IJAA COc1cc2c3c(c1)-c1c(sn(-c4cccc(F)c4)c1=S)C(C)(C)N3C(=O)C2=O 2234488 RTAMVHIOKBORQZ-UHFFFAOYSA-N 426.494 4.861 0 50 IJAA COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1cc2ccccc2o1 2856773 OXBYCTXHTONEEL-UHFFFAOYSA-N 430.416 4.675 0 50 IJAA CC(=O)Nc1cccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)c1 12031169 ITOPTOBYTMXCEV-HSZRJFAPSA-N 430.552 4.936 0 50 IJAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1ccccc1)CC2 12162071 NUUQCCQOCNKXNB-RPWUZVMVSA-N 432.589 4.782 0 50 IJAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)OCO2 14975305 NUFIVTGISWDEBR-VWLOTQADSA-N 426.472 4.693 0 50 IJAA O=C(Nc1ccc(Br)c(Cl)c1)c1cnn(-c2ccccn2)c1C(F)(F)F 261490551 GZKNVFUYKMJGNM-UHFFFAOYSA-N 445.626 4.954 0 50 IJAA CC(C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O 299783306 YTNUUTQRHZIVTD-OAQYLSRUSA-N 449.595 4.512 0 50 IJAA O=C(CSc1ncccn1)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 818858 PZWVPKGPQMRDRO-UHFFFAOYSA-N 444.891 4.927 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2cccnc2)cc1 1088279 JDSOTPIIQKBZCC-UHFFFAOYSA-N 434.496 4.842 0 50 IJAA O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1cccc(F)c1 1169223 DKQOYZNYEKTNSP-UHFFFAOYSA-N 441.491 4.840 0 50 IJAA CCOC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)c1 8687358 GTOPYMJHKLMZJK-PXLXIMEGSA-N 448.906 4.926 0 50 IJAA Nc1nc(SCC(=O)c2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3 19830873 BJQBEAKKCSBHER-UHFFFAOYSA-N 446.601 4.807 0 50 IJAA CC1=CC(C)(C)N(C(=O)CN2CCC(Cc3ccccc3)CC2)c2cc3c(cc21)OCCO3 334161142 UYTCXCQSRGCODE-UHFFFAOYSA-N 446.591 4.941 0 50 IJAA Cc1ccc(CNC(=O)c2cccc(CNC(=O)N3CCCc4ccccc4CC3)c2)cc1 1311438543 TVGCQBBKYFRWGG-UHFFFAOYSA-N 441.575 4.626 0 50 IJAA COC12CC3C[C@@H](C1)C(NC(=O)c1cc(-c4ccco4)nc4onc(C5CC5)c14)[C@@H](C3)C2 1875252136 FGEWYPXKIJDZRC-BKCYXLNJSA-N 433.508 4.684 0 50 IJAA CC(C)[C@@H](Cc1ccc(Cl)cc1)NC(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C 1875254149 WQCFHLWWIAEZMI-RTWAWAEBSA-N 428.939 4.869 0 50 IJAA CC(C)[C@@H](NCc1c(Br)cccc1Br)c1nc(C2CC2)no1 1875342477 TZHGQCODYZMZTB-CQSZACIVSA-N 429.156 4.959 0 50 IJAA O=C(NS(=O)(=O)Cc1ccccc1C(F)(F)F)c1ccc(OC2CCCCC2)cc1 1875342999 CAOYLEDVBQXZOT-UHFFFAOYSA-N 441.471 4.677 0 50 IJAA CC1(C)CCCO[C@H]1CCNc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CCCSC1 1875350468 OIIAOGNLUPMELQ-QAPCUYQASA-N 447.066 4.521 0 50 IJAA CC(C)CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 647509 ILTOYOLVORVDRQ-DZGCQCFKSA-N 445.283 4.692 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cccs1 1065347 DKRMEQRIPRFJCT-UHFFFAOYSA-N 425.941 4.616 0 50 IJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)c1 1069531 SFJCTUBRPUQOHP-SFHVURJKSA-N 433.504 4.918 0 50 IJAA CC[C@H](C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1124064 GVGWPCHJEPPILX-ZDUSSCGKSA-N 429.369 4.766 0 50 IJAA CCOc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 1296217 JLBQVSXNDMTQMX-UHFFFAOYSA-N 445.548 4.767 0 50 IJAA Cc1ccc(Sc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)s2)cc1 2709065 AWVMBQKKPFYDJY-UHFFFAOYSA-N 446.619 4.581 0 50 IJAA CC[C@@H](NC(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)C12CC3CC(CC(C3)C1)C2 12185980 XPBQKOYXKADBKL-XAQAWTMESA-N 440.603 4.908 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc(C)oc2C)O3)c1 12511055 BRPBPWWWUNCACN-GOSISDBHSA-N 441.911 4.968 0 50 IJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)CCc3cc(C)cc(C)c3)C2)c1 12611890 OOINVWVSFQMMDK-JOCHJYFZSA-N 436.596 4.580 0 50 IJAA O=C(/C=C\c1ccc(OC(F)F)cc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 13959867 OXJVSWVVWSBQIE-BAQGIRSFSA-N 441.305 4.952 0 50 IJAA Cc1c(C(=O)N[C@H](C)Cc2ccsc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 15005729 VVFFKHZURDFZQQ-MRXNPFEDSA-N 443.576 4.549 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2cccc3cccnc23)CC1)N1CCCCC1 15074291 SWUMGZPFHDNITH-UHFFFAOYSA-N 429.564 4.904 0 50 IJAA COc1ccc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)c(OC)c1C 55447646 KJJJGGKJFOHOCE-DEOSSOPVSA-N 443.551 4.518 0 50 IJAA COc1ccccc1-c1csc([C@@H]2CCCN(C(=O)C(F)(F)c3ccccn3)C2)n1 225565715 ZKAQXYSQOUJKAQ-OAHLLOKOSA-N 429.492 4.712 0 50 IJAA C[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)[C@H](C)c1ccccc1C(F)(F)F 1458050580 MFHLIGFLZCBFML-HOTGVXAUSA-N 429.442 4.996 0 50 IJAA Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)OCC(F)(F)F 1075744 SPRRXHSRYFFKFG-HZPDHXFCSA-N 444.881 4.700 0 50 IJAA COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 1124690 IIWWJEQUZWUFGY-AVPSXBMNSA-N 426.277 4.851 0 50 IJAA O=c1c2ccccc2nc(SCc2cc(F)cc3c2OCOC3)n1CCc1ccccc1 1132957 OLJOBMWBYXZRPB-UHFFFAOYSA-N 448.519 4.937 0 50 IJAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)c1 1848715 ZSVAXBOFARLVFK-UHFFFAOYSA-N 433.533 4.855 0 50 IJAA CCOc1ccc(COc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OCC 2790791 UEWREEICBKUJFZ-UHFFFAOYSA-N 433.551 4.925 0 50 IJAA CO[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1)c1ccccc1 2818860 OHMGHQGVVQXVQZ-NRFANRHFSA-N 444.940 4.775 0 50 IJAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)CSc1ccc(Cl)cc1 2862013 DKFPDWYUACGDAW-UHFFFAOYSA-N 429.958 4.854 0 50 IJAA CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccccc2Sc2ccccc2)cc1 2876021 HFAFMVUZQVJRQT-UHFFFAOYSA-N 440.590 4.707 0 50 IJAA CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)sc2c1CCCC2 2884460 JZVGVNHYVOVUSP-UHFFFAOYSA-N 431.407 4.621 0 50 IJAA O[C@H](CCc1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CCO2 12191517 MFZAOGARKGDKID-AREMUKBSSA-N 439.559 4.933 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2cccnc2C)CC1 12437976 YBDCEFUEOSSYPJ-UHFFFAOYSA-N 428.580 4.648 0 50 IJAA COc1ccccc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 14273367 VYNPOQSODVQHKP-UHFFFAOYSA-N 449.938 4.563 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1)NCc1ccccc1Cl 14948378 LFJBQVZQGLGIBI-SFHVURJKSA-N 443.016 4.896 0 50 IJAA Cc1cccc(SC2CCN(C(=O)[C@H]3CCC(=O)N(CC4CCCCC4)C3)CC2)c1 14969277 IQJBEFYOJMCBKS-NRFANRHFSA-N 428.642 4.897 0 50 IJAA CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)cc1 15768819 BYJKIBMXUMKCPU-UHFFFAOYSA-N 432.586 4.640 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 19645159 WBVJKQKVGKIRCQ-OIISXLGYSA-N 446.613 4.765 0 50 IJAA Fc1cccc(CN2CCCN(Cc3nc(Cc4cccc(C(F)(F)F)c4)no3)CC2)c1 19770648 IWKLVBBXFBJAQV-UHFFFAOYSA-N 448.464 4.526 0 50 IJAA CC(=O)c1sc(N(C[C@H]2CCCO2)C(=O)COc2ccc(Cl)cc2Cl)nc1C 20607758 CVPJFACOKSKGPV-CQSZACIVSA-N 443.352 4.552 0 50 IJAA CC(=O)O[C@@H]1C=C2C(C)=C[C@@H]3[C@H]4CC[C@@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 245247221 SDHHPVPFUVQWKY-MVBNZPLMSA-N 428.569 4.938 0 50 IJAA C[C@@H](c1ccncc1)N1CCC(NC(=O)N2CCc3cc(Cl)cc(Cl)c3C2)CC1 439203896 YTBHFRVVJOOBKV-HNNXBMFYSA-N 433.383 4.682 0 50 IJAA O=C(c1cnc(CCC(F)(F)F)s1)N1CCc2cc(Br)cc(F)c2C1 1458325818 INWFNEYBEJOTNI-UHFFFAOYSA-N 437.256 4.738 0 50 IJAA O=C(Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1)Nc1cnc2ccccc2c1 1875351289 QLUSILRHFIFTSW-UHFFFAOYSA-N 435.491 4.775 0 50 IJAA C[C@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 636283 JSYZJIHCFGAAPF-MRXNPFEDSA-N 428.517 4.609 0 50 IJAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 1123616 PXFUDOYGMQANLH-HNNXBMFYSA-N 437.521 4.836 0 50 IJAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1ccccc1F 2237050 FJZROCPTTQKPCJ-UHFFFAOYSA-N 439.903 4.648 0 50 IJAA CSc1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1 2881948 HBUXXZHNMJRZHR-VMPITWQZSA-N 435.987 4.761 0 50 IJAA aggregator CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(N)=O)c(CC)cc3c2=O)cc1 2886515 JOVYDRMOQLXOEC-UHFFFAOYSA-N 435.398 4.593 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)NCCSC(C)(C)C)cc2)S(C)(=O)=O)cc1C 2991901 AVAQSZMIQABXCT-UHFFFAOYSA-N 448.654 4.531 0 50 IJAA Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 8454373 PYNJLWRXJQEMHX-SJORKVTESA-N 428.554 4.775 0 50 IJAA Cc1cccc(-n2ccnc2CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)c1 12303695 NXEZIXCCSAGFHV-AREMUKBSSA-N 436.644 4.816 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 12709242 XMXMGQOQOLWYDE-UHFFFAOYSA-N 446.950 4.767 0 50 IJAA COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)/C2=C/Nc1ccccc1OC 12926318 JLDHSXXFBOVBQH-RCCKNPSSSA-N 428.488 4.961 0 50 IJAA O=C(NC[C@@H]1CCC2(CCN(Cc3c(F)cccc3Cl)CC2)O1)c1cccc(F)c1 14879601 OKHMIZLYRUWKGS-SFHVURJKSA-N 434.914 4.562 0 50 IJAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4ccccc4C)cc3)CCOCC2)cc1 16361521 GOPSPOVHQKHJSE-UHFFFAOYSA-N 444.531 4.943 0 50 IJAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1c(F)cccc1Cl 52606446 PQLHYLRFERTWJP-XOBRGWDASA-N 446.979 4.615 0 50 IJAA CC[C@H]1CN(CC(C)(C)O)[C@H](CC)CN1C(=O)Nc1cccc(C2SCCS2)c1 225523365 IPFMQASEJXGUGJ-MOPGFXCFSA-N 437.675 4.643 0 50 IJAA Cc1ccccc1-c1nnc(C)n1-c1ccc(Oc2ccc3nnc(C(F)F)n3n2)cc1 301968175 XUSLMMLBVRLGBX-UHFFFAOYSA-N 433.422 4.719 0 50 IJAA COc1cc(C(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@H]2C)nn1C 475489985 XHHVKUVZXRNUHT-YOEHRIQHSA-N 434.927 4.912 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 1160839 JMFLAWPARMBINN-UHFFFAOYSA-N 441.380 4.956 0 50 IJAA CCCC(=O)Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 1216688 VPRXLSVGINTURQ-UHFFFAOYSA-N 442.684 4.936 0 50 IJAA CCc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(CC)cc2)cc1 2938502 KGDLAHDGKJMAQR-RUZDIDTESA-N 443.543 4.579 0 50 IJAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)c2ccc4ccccc4c2)C3)n1 11784185 NUSKDZBMPMJXCH-HXUWFJFHSA-N 427.479 4.786 0 50 IJAA O=C(NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)c1ccc(N2CCCCC2)cc1 12184996 BKMJBLNSIBPRCV-JOCHJYFZSA-N 448.954 4.521 0 50 IJAA Cc1ccsc1C(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12437408 OGGAFNSYYOLYDV-XMMPIXPASA-N 438.637 4.557 0 50 IJAA CC1(C)[C@H]2CC=C(CN3CCC(CCC(=O)N4CCN(c5ccccc5)CC4)CC3)[C@@H]1C2 15078265 QUQYATJTVPEPRY-AHWVRZQESA-N 435.656 4.820 0 50 IJAA CCn1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)NCc2ccco2)n1 17098955 OHDDFWAAFWKYGN-UHFFFAOYSA-N 434.521 4.715 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 19643458 VLUXATSUMZEPKC-PCHAPFSGSA-N 445.512 4.725 0 50 IJAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1)c1ccccc1O 229614274 SFHCMLVJBXHSDB-PNULLYAQSA-N 446.459 4.558 0 50 IJAA O=C(N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccccc1C(F)(F)F 467019971 DWPQDYXXLAYMGJ-LLVKDONJSA-N 437.771 4.781 0 50 IJAA C[C@H]1CN(C(=O)NCc2cc(O)nc3ccccc23)C[C@H](c2cccc(C(F)(F)F)c2)O1 489570272 CVDMGKREUQHDFD-VBKZILBWSA-N 445.441 4.631 0 50 IJAA COc1ccc([C@H](CC(=O)NCc2csc(C)n2)c2ccc3cccnc3c2O)cc1 1857526965 ZMRKFTCLDHDJNK-NRFANRHFSA-N 433.533 4.552 0 50 IJAA CC[C@@H]1CCc2nc(NS(=O)(=O)c3c(C)cc(Br)cc3C)sc2C1 2325842295 UCDBBAGFMUTTRE-GFCCVEGCSA-N 429.405 4.838 0 50 IJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc(F)c(Cl)c2)n1 2325862672 CLGMTVJUIIWMJJ-UHFFFAOYSA-N 434.652 4.724 0 50 IJAA O=C(COC(=O)c1ccc(Br)cc1)c1ccc(OC(=O)c2ccccc2)cc1 992904 HJDZTYMUAMBKTJ-UHFFFAOYSA-N 439.261 4.708 0 50 IJAA CCOc1ccccc1N1C[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 993263 JDRITSWHWGBZOI-GFCCVEGCSA-N 426.822 4.749 0 50 IJAA CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1Cl 1126831 GMJNVCJPUXYLSY-QGZVFWFLSA-N 438.286 4.798 0 50 IJAA CCOC(=O)c1c(NC(=S)Nc2ccc(OCC)cc2)sc2c1CC(C)(C)OC2 2233613 DRSKOKHJEPEZCT-UHFFFAOYSA-N 434.583 4.984 0 50 IJAA CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1 2871231 LXZSTQOBPBAGNC-UHFFFAOYSA-N 444.597 4.781 0 50 IJAA CN1CCCCC[C@@H]1C(=O)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 12247347 MVTORXXUUADGKU-AREMUKBSSA-N 435.612 4.849 0 50 IJAA O=C(C[C@H](c1ccccc1)c1ccco1)N1CCC(CO)(CCOc2ccccc2)CC1 12570601 CTAYXNWTXGBCFZ-XMMPIXPASA-N 433.548 4.872 0 50 IJAA Cc1ccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)s1 14959768 FECKMUKLIBKZIA-HSZRJFAPSA-N 426.626 4.898 0 50 IJAA C[C@H]1Cc2ccccc2N1C(=O)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 16193632 ZAOJIAXUNIAFRM-AWEZNQCLSA-N 439.496 4.688 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1 16425370 SIFDGHCQMDFZAW-UHFFFAOYSA-N 439.899 4.583 0 50 IJAA CC(C)Cc1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)n[nH]1 20856549 GDSFQGWUXIMIHY-DEOSSOPVSA-N 433.556 4.789 0 50 IJAA COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl 26381513 FSFZRNZSZYDVLI-UHFFFAOYSA-N 447.362 4.828 0 50 IJAA in-vitro O=c1cc(CN2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)c2cc3c(cc2o1)CCC3 110475556 NVJQXQHGKGZHSC-IBGZPJMESA-N 445.494 4.850 0 50 IJAA C[C@@H](NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(-c2ccc(Cl)cc2)s1 1875317866 LHCIOVSFOWDHKU-LLVKDONJSA-N 425.897 4.835 0 50 IJAA CN(Cc1ccccc1)C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 720985 ROXMCSZZHSYYMU-UHFFFAOYSA-N 436.437 4.786 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 918696 UQRIQCSVYYSEOG-VQIMIIECSA-N 443.429 4.590 0 50 IJAA O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1cccc(Br)c1 1066469 FPQYGLZJOVKFLI-UHFFFAOYSA-N 427.298 4.630 0 50 IJAA COc1ccc(-c2c(C)oc3cc(OCC(=O)OC(C)(C)C)ccc3c2=O)cc1OC 1134662 IKIZBYHVNNHLBC-UHFFFAOYSA-N 426.465 4.506 0 50 IJAA biogenic Cc1ccc(SCc2ccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)cc1 2875296 WCVJBRBUSZILPP-UHFFFAOYSA-N 440.590 4.935 0 50 IJAA CCOC(=O)c1c(NC(=S)NCCc2ccccc2)sc2c1C[C@H](C(C)C)OC2 8817526 IDSHCXZAECMYSX-QGZVFWFLSA-N 432.611 4.551 0 50 IJAA aggregator Cc1cc(C)n(-c2ccc(F)cc2CN2CCC(CO)(CCOc3ccccc3)CC2)n1 11997375 ZHGWLIIZSRLBLH-UHFFFAOYSA-N 437.559 4.672 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C/C(C)=C/c3ccccc3)C2)c(OC)c1 12072409 TUVVABNSDRXQPE-HWYOBBEWSA-N 436.596 4.916 0 50 IJAA CN(Cc1nc2ccccc2[nH]1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 12301564 OODDLSFSSLSWML-UHFFFAOYSA-N 437.503 4.776 0 50 IJAA O=C(CC[C@@H]1CCCN(C(=O)CCCc2ccccc2)C1)NCc1ccccc1Cl 12576879 NRODNXRZWVJTFB-NRFANRHFSA-N 426.988 4.998 0 50 IJAA CSc1ccc(CN(Cc2ccncc2)CC2CCN(C3CCN(C)CC3)CC2)cc1 20119726 PZEMONXYVSIBEW-UHFFFAOYSA-N 438.685 4.612 0 50 IJAA Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccc(N2CCCC2=O)c1)[C@H]1CCC[C@@H](C)C1 229811816 IZMPDZQEDANOIS-KNOQFWTLSA-N 447.579 4.744 0 50 IJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 245327748 QBIYPRGFEDEOSX-UBFVSLLYSA-N 442.515 4.835 0 50 IJAA CC[C@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 299762748 YTXVOJLFSYUEFV-IBGZPJMESA-N 449.595 4.512 0 50 IJAA O=C(N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1)C1(c2ccccc2F)CC1 1704302521 NXCFBCUUKNXMIJ-SANMLTNESA-N 427.523 4.821 0 50 IJAA O=S(=O)(c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1)N1CCCCC1 1875391271 QBFHCIVTBKXMBP-UHFFFAOYSA-N 436.459 4.567 0 50 IJAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1C[C@H](CCN)c2ccccc21 2325776474 QCJSGPQQGMQIEA-INIZCTEOSA-N 443.378 4.818 0 50 IJAA COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@H]1C[C@@H]1c1ccccc1 1088143 QMMRCBRSMGMPBW-SJORKVTESA-N 437.517 4.961 0 50 IJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 1175525 WTEICMVGTONWET-UHFFFAOYSA-N 429.549 4.979 0 50 IJAA CC(C)OC(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 2195772 UHKPEZWFBHEWMS-UHFFFAOYSA-N 442.313 4.511 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3n2)cc1 2214210 XJJRUFGEVYQNAM-UHFFFAOYSA-N 437.450 4.661 0 50 IJAA CCOc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2CC)CCCC4)cc1 2382517 KYYHXFVUWJIKEI-UHFFFAOYSA-N 428.579 4.730 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O 2881395 HRSJGGITWWVUII-UHFFFAOYSA-N 425.699 4.743 0 50 IJAA COc1ccc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1Cn1cccn1 11843614 PENGFPGDYHZNAP-OAQYLSRUSA-N 435.593 4.757 0 50 IJAA CCOc1c(Cl)cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1OC 13924309 SYXGRCCSEJMGIY-DHDCSXOGSA-N 436.689 4.854 0 50 IJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCC(C)C)cnc2n1CC(C)C 14535939 JXEBPZDZFKWKLE-UHFFFAOYSA-N 436.556 4.728 0 50 IJAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)Cc2ccc3c(c2)OCO3)cc1 14886727 IPMXASKZFLLVDB-UHFFFAOYSA-N 432.520 4.617 0 50 IJAA COC[C@H](C)NCc1cc2cc(C)ccc2nc1N1CCN(c2cccc(Cl)c2)CC1 14980608 QITVJJWKYRVHAT-IBGZPJMESA-N 439.003 4.648 0 50 IJAA Cc1ccc(OCCN(C)Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)cc1 15075067 HISQHDKPLFWORY-UHFFFAOYSA-N 440.613 4.621 0 50 IJAA Cc1ccc(-n2cc(CN3CCN(C(=O)c4ccco4)CC3)c(-c3ccc(F)cc3)n2)cc1 20540966 JFFCBYCQMQWNEM-UHFFFAOYSA-N 444.510 4.538 0 50 IJAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc(N2CCOCC2)c(F)c1 1848443879 BOZYHSSPIGOSCU-UHFFFAOYSA-N 436.512 4.552 0 50 IJAA CC(C)NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525672 TVVMFHADLJGFOA-KNDNUBBASA-N 433.677 4.918 0 50 IJAA C[C@H](NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(-c2ccc(Cl)cc2)s1 1875317867 LHCIOVSFOWDHKU-NSHDSACASA-N 425.897 4.835 0 50 IJAA CCOc1ccccc1N1C[C@H](c2nc(CCC(C)C)nn2-c2ccc(F)cc2)CC1=O 1875348233 JZTZLACKWZTILQ-GOSISDBHSA-N 436.531 4.914 0 50 IJAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 2999203 XCPBWFKCWVGHFK-UHFFFAOYSA-N 428.813 4.989 0 50 IJAA COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1 12379669 YJAKIXCKHXFHSN-UHFFFAOYSA-N 428.448 4.623 0 50 IJAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@H](NCc1cc(-c2ccccc2)on1)CC3 14996459 FMAJGLAGBZCWRK-QGZVFWFLSA-N 446.576 4.875 0 50 IJAA CC(C)(C)CC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 19800821 LDQBRFRQCPXXLQ-LBPRGKRZSA-N 431.216 4.875 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc3nccnc23)c1 20109896 JBRITMCUWHAYNJ-SANMLTNESA-N 434.499 4.908 0 50 IJAA Cc1cc(C)n(C[C@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615939 PLJWRLZPKXLFML-ZDUSSCGKSA-N 447.486 4.738 0 50 IJAA O=C1Nc2ccccc2[C@]12Oc1ccccc1[C@H]1CC(c3ccccc3OC(F)F)=NN12 226241798 IVTPVLVQXKGBMG-DVECYGJZSA-N 433.414 4.637 0 50 IJAA CCCC[C@H](CC)CNC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(OC)cc1 263585305 HDWMZLOXEHLERX-FUTPGTCUSA-N 430.633 4.696 0 50 IJAA biogenic Cc1noc(C)c1CC(=O)Nc1cc(F)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 1857527465 ORCOZQRJMLMHBX-UHFFFAOYSA-N 435.377 4.883 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1C 655540 SNYVAIVACJFSEV-HSZRJFAPSA-N 445.416 4.939 0 50 IJAA Cc1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c1 808685 SRFXRJGMARDNKH-INIZCTEOSA-N 430.788 4.716 0 50 IJAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)COc1ccc(Br)cc1 999394 VBCXXBGXRLOSGL-UHFFFAOYSA-N 448.748 4.982 0 50 IJAA COc1ccc2c3c(c(=O)oc2c1OCC(=O)c1ccc(N2CCCC2)cc1)CCCC3 1050259 ALTMJXHLFFRISU-UHFFFAOYSA-N 433.504 4.542 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)NCCO)C1 2182376 QOSZCIFUOCSPTQ-AWEZNQCLSA-N 434.989 4.527 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccnc1 2375784 XLVSZMBIHXTXBN-UHFFFAOYSA-N 445.548 4.670 0 50 IJAA CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccco4)cc3n2)cc1 2835666 MFDSOCHVCZDUOQ-UHFFFAOYSA-N 433.537 4.791 0 50 IJAA CCOC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3014172 BDHAXSOEEVHTBV-SECBINFHSA-N 439.579 4.722 0 50 IJAA Cc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)c2c1 8611972 PMXFZBONQCTPOC-JOCHJYFZSA-N 439.577 4.623 0 50 IJAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 11839058 ZWVDSOUOUWTXLT-HXUWFJFHSA-N 447.019 4.752 0 50 IJAA COc1ccc2cc(-c3n[nH]cc3CN3CCC[C@@H](C(=O)c4cccnc4)C3)ccc2c1 12301988 QHBOQLCFEIREFT-JOCHJYFZSA-N 426.520 4.728 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H](C)Oc2ccccc2)C3)s1 12331680 UVYSOSMGJVOICF-HNAYVOBHSA-N 439.508 4.644 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cnc(C)s2)CC1 20999853 OYOBXICGNGREOP-UHFFFAOYSA-N 426.504 4.858 0 50 IJAA COc1ccc(-c2ncc(CN3CCC[C@@H](C(=O)c4ccccc4SC)C3)cn2)cc1 55575716 UMKHZTAEXBNGLV-HXUWFJFHSA-N 433.577 4.969 0 50 IJAA Cc1cc([C@H](NC(=O)[C@@H]2CC(=O)N[C@@H]3CCCC[C@@H]32)c2ccccc2Cl)ccc1F 1361265119 FDTLCWIYRXPIMQ-LBJGLMTLSA-N 428.935 4.688 0 50 IJAA C[C@@H](CCC(=O)NC1CC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525534 DYVCWIDNNCVUOG-XDIOXZTLSA-N 431.661 4.672 0 50 IJAA CN(CCc1ccc(O)c(Br)c1)c1cc(SCc2ccccc2)ncn1 1875354394 GGGLAOYQQCGGEL-UHFFFAOYSA-N 430.371 4.916 0 50 IJAA CCN(CC)c1ccc(NC(=O)c2ccccc2OCC(=O)N2CCc3ccccc32)cc1 645860 GSEHLZQOBINPDT-UHFFFAOYSA-N 443.547 4.753 0 50 IJAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 822129 UFBYTGBKCUFPLJ-UHFFFAOYSA-N 437.945 4.876 0 50 IJAA CCOC(=O)c1sc(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c(C(=O)OCC)c1C 1009446 KWZQKZOPUGFUBB-MFKMUULPSA-N 448.368 4.940 0 50 IJAA COc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)=O)c2ccccc2CC3)c(OC)c1OC 1095609 GKJPOZFAPBJAQO-UHFFFAOYSA-N 446.503 4.748 0 50 IJAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(OC(F)F)cc1 1167469 YXNKDADZDLUXLQ-AWEZNQCLSA-N 432.370 4.748 0 50 IJAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(C)s1 2857571 DICNFOQMJSOZBU-UHFFFAOYSA-N 441.549 4.559 0 50 IJAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)cc1 8594133 IZKAWYYDKHKYPZ-LJQANCHMSA-N 433.504 4.870 0 50 IJAA CC[C@H](NC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)c1ccncc1 11937051 MOJWJAYXZPUOCK-QHCPKHFHSA-N 426.520 4.923 0 50 IJAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cn(C)c3ccccc3c2=O)n1 11938127 MVPYGMRHWXGXPU-SANMLTNESA-N 448.526 4.511 0 50 IJAA Cc1ccccc1CCC(=O)N1CCC[C@@H](CCC(=O)NCc2ccccc2Cl)C1 12442750 BWXSOWHXCHKATM-FQEVSTJZSA-N 426.988 4.916 0 50 IJAA S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19841038 FIDNNCCPPWKTAH-UHFFFAOYSA-N 447.560 4.722 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccc3ncccc23)CC1 20999601 MAPUEDGGGKNWRI-UHFFFAOYSA-N 441.535 4.529 0 50 IJAA Clc1ccccc1CN1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1 22752473 RYNAOHBPEVMWFL-UHFFFAOYSA-N 427.957 4.510 0 50 IJAA CC(C)C[C@H](NC(=O)C1(c2ccc(S(C)(=O)=O)cc2)CCCCC1)c1cccnc1 670455627 HFJOMTHLRNMQPU-QFIPXVFZSA-N 428.598 4.591 0 50 IJAA CC(C)(C(=O)N1C[C@H](CCN2CCCC2=O)c2ccccc21)c1cccc(Cl)c1F 772140813 RXODJSYFNSBIBK-INIZCTEOSA-N 428.935 4.900 0 50 IJAA O=C(N[C@@H]1CCOC2(CCSCC2)C1)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 1875264154 DBRGJXSSSOEGHB-GOSISDBHSA-N 449.576 4.942 0 50 IJAA Cc1cc(C)c(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c(C)c1 1148713 KMQKPLBPRUQHNO-UHFFFAOYSA-N 448.894 4.689 0 50 IJAA CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]1c1ccccc1 1150339 BPBIGKXXPPRDGP-XMSQKQJNSA-N 429.310 4.922 0 50 IJAA COc1cc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc(OC)c1OC 1211324 JHAKFKPKZQALQE-UHFFFAOYSA-N 434.448 4.787 0 50 IJAA CCCCNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1 2192281 MQOLCTADLLVGPA-UHFFFAOYSA-N 441.788 4.936 0 50 IJAA Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)o1 2836279 VXSDCEZPKLTKJX-UHFFFAOYSA-N 432.343 4.771 0 50 IJAA Cc1ccccc1C(=O)N[C@@H](NC(=O)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 3130737 VBAJWPJFFHMTMU-HNNXBMFYSA-N 435.138 4.896 0 50 IJAA O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCC([C@H](O)c2ccccn2)CC1 11667764 LOYMAPDZIWOZTD-VWLOTQADSA-N 445.494 4.539 0 50 IJAA O=C(NC[C@H]1CCC2(CCN(Cc3ccccc3C(F)(F)F)CC2)O1)c1ccccc1 11966702 FIRKHFSSIFRDAM-HXUWFJFHSA-N 432.486 4.649 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccc(F)c(F)c2)CC1 12464926 NACHGHPODAMULX-HSZRJFAPSA-N 442.550 4.807 0 50 IJAA Cn1c(CNC(=O)C(c2ccccc2)c2ccccc2)nnc1SCc1ccc(F)cc1 12508884 SFWWCKBYNWQIEM-UHFFFAOYSA-N 446.551 4.695 0 50 IJAA Cc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C2CSCCSC2)CC3)cc1 19300801 VHNUHAHUOCDEHB-UHFFFAOYSA-N 426.651 4.773 0 50 IJAA COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Cl)c1OC(C)C 105670420 JGVYTLBZTBRLIG-MFOYZWKCSA-N 428.872 4.640 0 50 IJAA C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCc2sccc2[C@H]1c1cccs1 252458394 FFWUSBLZMVKOIN-CMJOXMDJSA-N 437.590 4.521 0 50 IJAA O=C(N[C@H]1CCc2cc(Cl)ccc21)N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 446506938 RIAGHLCMXIBLJF-IRXDYDNUSA-N 435.837 4.553 0 50 IJAA C[C@@H]1CN(Cc2ccc(CNC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C[C@@H](C)O1 914870929 XRLBGFWKGHJSFR-HZPDHXFCSA-N 437.531 4.801 0 50 IJAA C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C 1857525323 XWCNCRAHMRTGCU-NFXUOIEBSA-N 430.629 4.685 0 50 IJAA CC(C)NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525673 TVVMFHADLJGFOA-PJDOAZRPSA-N 433.677 4.918 0 50 IJAA CS(=O)(=O)Nc1ccc(-c2csc(=Nc3ccc(F)c(C(F)(F)F)c3)[nH]2)cc1 2325824168 RNZGIEVVIGTWKE-UHFFFAOYSA-N 431.436 4.505 0 50 IJAA CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC 2946752 QLGISKKRSSXZER-YVLHZVERSA-N 435.307 4.884 0 50 IJAA COc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c(C)c1C 11661793 LEWSHVKWFHASTE-UHFFFAOYSA-N 446.595 4.917 0 50 IJAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 12183420 QQASOJIBOUOODH-LXFBAYGMSA-N 448.607 4.665 0 50 IJAA O[C@@H](CCc1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CCO2 12191516 MFZAOGARKGDKID-SANMLTNESA-N 439.559 4.933 0 50 IJAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(NCCc3cccnc3)CC2)c1 12248117 IRURQEZUNAIMBU-UHFFFAOYSA-N 442.607 4.844 0 50 IJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCN(c3cccc(C)n3)CC2)c1 15066224 NYGRWROVZWPNTP-UHFFFAOYSA-N 439.563 4.574 0 50 IJAA CC(=O)c1ccc(N2CCN(Cc3coc4c(Cl)cc(Cl)cc4c3=O)CC2)cc1 16662721 BZNCMXXVDHBPDR-UHFFFAOYSA-N 431.319 4.625 0 50 IJAA CCS(=O)(=O)N1N=C(c2cccc(C)c2)C[C@@H]1c1cc2cccc(OC)c2nc1Cl 328596983 CCSJPQNFJOIRJK-LJQANCHMSA-N 443.956 4.706 0 50 IJAA C[C@@H](n1nc(-c2ccnc(-n3cncn3)c2)nc1-c1ccc(C(C)(F)F)cc1)C(F)(F)F 1875349373 VBMLKXWIGNMWRH-GFCCVEGCSA-N 449.387 4.823 0 50 IJAA CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3csc(C)n3)c(C(F)(F)F)oc2c1 940968 FPFUWHZCLZAFFK-VIFPVBQESA-N 427.400 4.574 0 50 IJAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCC1 1074639 XVHGCJRPLMFCNN-UHFFFAOYSA-N 441.380 4.638 0 50 IJAA CCOc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 1138198 QJCPYCRSAXGEFX-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA Cc1cccc(NC(=O)CSc2nnc([C@@H](O)c3ccccc3)n2-c2ccccc2)c1C 1437207 BHZCURSSFGHQPU-QHCPKHFHSA-N 444.560 4.697 0 50 IJAA Cc1oc(-c2ccc(NC(=O)c3cccnc3)cc2)nc1CNC(=O)CCc1cccs1 12040980 HQAYUMPRQWTPGT-UHFFFAOYSA-N 446.532 4.608 0 50 IJAA O=C(CCc1cccs1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12386819 PMYSKEWKJAFPEX-QFIPXVFZSA-N 444.616 4.740 0 50 IJAA Cc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)CC2)cn1 12438301 RGTKDSACIYROBJ-UHFFFAOYSA-N 425.536 4.784 0 50 IJAA OCC1(CCOc2ccccc2)CCN(Cc2cccn2-c2ccc(Cl)cn2)CC1 12747286 DBNIEWJNDGHXFL-UHFFFAOYSA-N 425.960 4.569 0 50 IJAA O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 17903147 LGIPUEQKVQERLI-UHFFFAOYSA-N 439.846 4.840 0 50 IJAA CCn1nccc1CN(C)C(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20615895 QRGHSPGQDSHVFX-UHFFFAOYSA-N 433.459 4.594 0 50 IJAA Cc1ccc(S(=O)(=O)N2N=C(c3cccs3)C[C@@H]2c2cnc3ccccc3n2)cc1 225505956 KPBMTKIBGIQWJO-OAQYLSRUSA-N 434.546 4.540 0 50 IJAA Cc1nc(CCC(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)CC2(C)C)oc1-c1ccccc1 253393348 YJVNBDHARIUFLN-IBGZPJMESA-N 441.572 4.734 0 50 IJAA CCOC(=O)Nc1ccc(NC(=O)C(=O)N[C@@H](C)c2cc(F)c(Cl)cc2Cl)cc1 915723231 SDZBLSAGKLPFBK-JTQLQIEISA-N 442.274 4.517 0 50 IJAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443675 ORXKASWXOVPKDV-ZQPZWVBDSA-N 430.629 4.685 0 50 IJAA Cc1ccc(-c2nc(C)c(-c3nc([C@@H]4CN(C)CCO4)nn3[C@@H](C)C(C)C)s2)cc1 1875347633 AMLLIKHTQVCBLD-HKUYNNGSSA-N 425.602 4.906 0 50 IJAA O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938060 SYNIXMHNTKWUFN-QMMMGPOBSA-N 433.074 4.592 0 50 IJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccccc2)cc1 1139831 PCDBEGKLERKQOE-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3)nc2NCc2ccc(Cl)cc2)cc1 8590324 RMSWHUHKWXFZLE-UHFFFAOYSA-N 438.940 4.756 0 50 IJAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 11880784 JZVCXTWIMQUGOF-HXUWFJFHSA-N 428.536 4.532 0 50 IJAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cccc(OC)c2OC)CC3)cc1Cl 11978510 JAFQYLNEVZHCHQ-GOSISDBHSA-N 444.959 4.607 0 50 IJAA Cc1ccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cc1C 12005645 YNRWNRDWYZXDEW-UHFFFAOYSA-N 432.568 4.745 0 50 IJAA COc1ccc(-c2noc(CN3CCC[C@]4(CCCN(Cc5ccccc5)C4)C3)n2)cc1 12072554 IFUABTPDOPMCRN-SANMLTNESA-N 432.568 4.623 0 50 IJAA Cc1c(C(=O)NCCc2cccs2)sc2ncnc(N[C@H](C)c3nccs3)c12 14955413 PHNNWDFSSASZIR-GFCCVEGCSA-N 429.596 4.663 0 50 IJAA CCc1c(C)sc(NC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)c1C(=O)OC 17096113 HRPRUIQYGZMHPR-UHFFFAOYSA-N 428.583 4.768 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 18245028 JDZVQNMSEINRDU-OALUTQOASA-N 431.319 4.726 0 50 IJAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(Cc2ccccc2)CC1 19637471 ACANTOUQJZYKNB-UHFFFAOYSA-N 442.950 4.908 0 50 IJAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1NCc1ccco1)c1ccc(Cl)cc1 19811062 YNYGNSFWRFHYGN-XZOQPEGZSA-N 438.936 4.950 0 50 IJAA CN(Cc1ccccc1)c1nc(-c2ccccc2)ccc1C(=O)N1CCCC[C@@H]1CCO 19939859 XZOJUVZBWJJBPC-HSZRJFAPSA-N 429.564 4.762 0 50 IJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OCCO)cc2)c(F)c1 20869440 XPXPAQYHWZIMEM-MHZLTWQESA-N 446.522 4.834 0 50 IJAA C[C@](CCc1ccc(O)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 226771918 NKIIIPVKQGJKTD-AREMUKBSSA-N 431.488 4.707 0 50 IJAA O=C(c1ccc(O[C@@H]2CCOC2)cc1)N1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1 790067323 PHFYHEXXWLKNGZ-AREMUKBSSA-N 443.543 4.645 0 50 IJAA CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@H]12 1848443749 YHGXHXTZNBXLKF-YRMIYZGLSA-N 430.629 4.877 0 50 IJAA O=C(O[C@@H](c1ccccc1)c1ccccc1Br)c1ncn(-c2ccccc2)n1 1875335832 IWKNDERKNKOHIR-FQEVSTJZSA-N 434.293 4.976 0 50 IJAA CSC[C@@H](c1ccccc1Cl)N(C)C(=O)Nc1nnn(Cc2ccccc2F)c1C 1875336304 CERGPPWFQMLEIM-IBGZPJMESA-N 447.967 4.995 0 50 IJAA CCOc1c(Cl)cc(NC(=O)NC2CCN(CCc3ccncc3)CC2)cc1Cl 2325738358 BKYRVTAEXFRVLS-UHFFFAOYSA-N 437.371 4.616 0 50 IJAA COC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1[C@@H](C(=O)OC)CC2 622587 LHSCTCYLGIBHFZ-KRWDZBQOSA-N 435.501 4.657 0 50 IJAA COc1ccc(C(=O)CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 670452 NGPLIUCTYVZAKE-UHFFFAOYSA-N 431.517 4.830 0 50 IJAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(NC(=O)/C=C/c2ccccc2)s1 1152713 NVTDVOJIFOKCPY-ZHACJKMWSA-N 444.969 4.883 0 50 IJAA COc1ccc(NC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1OC 2851409 GMABTUJQLXQPKW-UHFFFAOYSA-N 447.358 4.520 0 50 IJAA CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(Br)cc3Cl)CC2)cc1 2857694 GGJYMOZWYXFTGN-UHFFFAOYSA-N 436.737 4.659 0 50 IJAA Cc1ncc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)cn1 11838983 FNHRDLLGMYBFMX-UHFFFAOYSA-N 425.536 4.784 0 50 IJAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1ccc(-n2cccn2)cc1 12161909 SOLMDSGFPJXJLQ-NRFANRHFSA-N 442.485 4.562 0 50 IJAA CN(c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccccc1 14165709 VKYLXMSJESYMHP-UHFFFAOYSA-N 434.439 4.783 0 50 IJAA CC(C)n1c(SCC(=O)NCCc2ccccc2)nnc1-c1csc2c1CCCC2 19632520 SQTLQPCBEBYRCG-UHFFFAOYSA-N 440.638 4.917 0 50 IJAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCCc1c[nH]c2ccccc12 23128703 TWWMFMKWFYNMCT-HHHXNRCGSA-N 439.559 4.853 0 50 IJAA c1ccc2c(OCCN3CCN(c4ncnc5sc6c(c45)CCCC6)CC3)cccc2c1 54290440 NXUQACNDVUCHBN-UHFFFAOYSA-N 444.604 4.924 0 50 IJAA CN1CCN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)CC1 55480096 UDQVONKYWXYONM-SFHVURJKSA-N 439.625 4.539 0 50 IJAA O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1Cc1ccccc1 136262911 FLZQMQNJFHDFPB-BHDDXSALSA-N 436.870 4.526 0 50 IJAA Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)s1 229482677 GYDPYLPKPHFOAC-KVDHOEOVSA-N 440.550 4.948 0 50 IJAA CC(C)[C@@H]1N(C(=O)[C@H](C)[C@](C)(O)C(F)(F)F)C(=O)OC1(c1ccccc1)c1ccccc1 1857777672 JNVMIWCQJDDPOU-BPXKWBHBSA-N 449.469 4.883 0 50 IJAA C[C@H](NCCCS(=O)(=O)c1ccc(F)cc1)c1ccc(Oc2cccnc2)c(F)c1 1875256787 WXORTKDQDMAELD-INIZCTEOSA-N 432.492 4.667 0 50 IJAA COc1ccc2c(c1)CN(c1nc3ccccc3c(=NCc3ccc(Cl)cc3)[nH]1)CCO2 2325866298 GWULUZIDEMTTDE-UHFFFAOYSA-N 446.938 4.725 0 50 IJAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NC[C@H]2CCCO2)cc1 1052943 PEXFORJUIUBVIG-OAHLLOKOSA-N 432.929 4.727 0 50 IJAA COc1ccc(CCNC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1 1117202 YWXAYPCCJCTCFA-UHFFFAOYSA-N 442.515 4.900 0 50 IJAA CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccc2c(c1)OCO2 2695012 JVVQTFMLROBHAT-UHFFFAOYSA-N 436.320 4.976 0 50 IJAA COc1c(C)cc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1 2861173 MSQOPGKYTNBSBR-UHFFFAOYSA-N 429.270 4.864 0 50 IJAA Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)/C=C/c3cccc(F)c3)c(N(C)C)nc12 12080106 HNSRKVVNVMCHNJ-BYUVYSIJSA-N 447.554 4.969 0 50 IJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 13030076 XAUIXWCNZPPPRM-GJZGRUSLSA-N 433.913 4.851 0 50 IJAA CN(CCc1nc2cc(Cl)ccc2[nH]1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1 19335954 DWJYIAYOAWRGBN-UHFFFAOYSA-N 449.864 4.883 0 50 IJAA Cc1cc(C)nc(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)n1 20254791 GHMBTGPFZYUALA-UHFFFAOYSA-N 433.506 4.865 0 50 IJAA CC[C@H](C)CC(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23582063 BEZHDVGEWHMJEN-UQBPGWFLSA-N 442.623 4.586 0 50 IJAA O=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 39959782 DGFDLAYDYAXDTJ-UUOWRZLLSA-N 429.472 4.542 0 50 IJAA COc1cc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)c(OC)cc1Cl 169759792 QMRAEJOVVYXPLA-FQEVSTJZSA-N 448.306 4.731 0 50 IJAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(Cl)cc1 245255838 LQKZKLFCIIATAJ-TVMWTZSWSA-N 448.950 4.597 0 50 IJAA O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CC[C@@H](c2ccccc2F)C1 410297112 IWMZOQQUEKCXGJ-OAHLLOKOSA-N 436.487 4.904 0 50 IJAA COC1(c2noc(-c3cc(-c4cc(C)sc4C)nc4onc(C)c34)n2)CCOCC1 445790522 NDWOXQYBVDOZHF-UHFFFAOYSA-N 426.498 4.579 0 50 IJAA Cc1sc(NC(=O)c2c[nH]c3c(C)cc(F)cc3c2=O)nc1-c1ccc2c(c1)CCCO2 2325704383 MNQRELQJGHXFON-UHFFFAOYSA-N 449.507 4.985 0 50 IJAA COC(=O)Cc1c(C)c2ccc(OCc3ccc(Br)cc3F)c(C)c2oc1=O 1119927 ZBOBBMTXBFDVEZ-UHFFFAOYSA-N 449.272 4.606 0 50 IJAA biogenic CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 2886453 OTNXERFNPCFJCG-UHFFFAOYSA-N 442.562 4.535 0 50 IJAA COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1 3990436 WPOXAFXHRJYEIC-UHFFFAOYSA-N 442.947 4.765 0 50 IJAA in-vitro COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@@H]2CCOC(C)(C)C2)CC1 11958554 JPPDKQAYZGOUNY-JOCHJYFZSA-N 430.633 4.597 0 50 IJAA Cc1ccnn1CC(=O)N1CCC(n2c(C3CCC3)nc3cc(C(F)(F)F)ccc32)CC1 12151345 HPMFHSSPNQCOGP-UHFFFAOYSA-N 445.489 4.691 0 50 IJAA CN(Cc1ccsc1)C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 14996465 QMCCRMGFQGOSOB-UHFFFAOYSA-N 433.621 4.708 0 50 IJAA CCCc1cc2c(s1)N[C@H](c1cc(OC)c(OCC)cc1Br)NC2=O 17094327 QMBUIXIQUIKSEC-MRXNPFEDSA-N 425.348 4.725 0 50 IJAA COc1ccc(Br)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 55542865 CKQDIWPBQRFNTP-UHFFFAOYSA-N 429.280 4.799 0 50 IJAA Cc1cc(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)cc(C)c1Cl 239284697 BXIYIWNAVDDZBX-PCPGVINSSA-N 447.918 4.734 0 50 IJAA O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@@](Cc2ccccc2)(C(=O)O)C1 1857783984 ZUBYOFQAIMPHJV-MHZLTWQESA-N 427.500 4.955 0 50 IJAA CN(C(=O)c1cc2ccccc2n1Cc1ccccc1)[C@@H]1CCN(c2ccccc2F)C1=O 1875257875 IMCVNUGMDVPZTD-XMMPIXPASA-N 441.506 4.706 0 50 IJAA COc1cc(S(=O)(=O)NC(=O)[C@H](CC2CCCCC2)c2ccccc2)ccc1Cl 1875343829 VZASBBZGJMHDAW-LJQANCHMSA-N 435.973 4.908 0 50 IJAA CCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)cc1 955188 IQJXSJZQFJTKCI-UHFFFAOYSA-N 439.924 4.816 0 50 IJAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(OC(F)F)cc1 1167470 YXNKDADZDLUXLQ-CQSZACIVSA-N 432.370 4.748 0 50 IJAA CCOc1cc(C(=O)Nc2sc(C)c(CC)c2C(=O)OC)cc(OCC)c1OCC 1200996 QIYAPPNPMSPIIG-UHFFFAOYSA-N 435.542 4.854 0 50 IJAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)c1 2869340 JIZMTHRCMZTYTO-UHFFFAOYSA-N 426.523 4.606 0 50 IJAA O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 2877233 PYKHEIMPCQLCTQ-AEFFLSMTSA-N 432.471 4.803 0 50 IJAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2cccc(Cl)c2)CC1 11788932 HAZOSIPRTMUROU-JOCHJYFZSA-N 448.941 4.950 0 50 IJAA Fc1ccc(-c2nc3cc4c(cc3cc2CNCc2cn3ccccc3n2)OCO4)cc1 11911918 KTYXEOMAPIIHLV-UHFFFAOYSA-N 426.451 4.707 0 50 IJAA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2c[nH]c3ccccc23)c(C)c1C 12451458 YSIXEHFJYSJMHA-XMMPIXPASA-N 445.607 4.754 0 50 IJAA O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCC[C@](CO)(Cc2ccccc2)C1 15076397 AKXROXMRWQUPCT-NDEPHWFRSA-N 437.543 4.754 0 50 IJAA CCOC(=O)c1cccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2)c1 17143526 JQNILVBIZXLKQX-GYTQXQFFSA-N 440.499 4.829 0 50 IJAA COC(=O)C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257348204 CDAUSDISIHTTHK-GVNSDVJZSA-N 446.584 4.746 0 50 IJAA Cc1cnn(-c2ccc(NC(=O)c3ccccc3OCCN3CCCC[C@H]3C)cc2F)c1 1353943919 NUOAGDJGQURHHL-LJQANCHMSA-N 436.531 4.825 0 50 IJAA CC1(C)COc2ccc(S(=O)(=O)N[C@@H](c3ccccc3)c3ccc4c(c3)CCCO4)cc21 1875342932 ADNZHFAEYPOXQZ-VWLOTQADSA-N 449.572 4.750 0 50 IJAA COC(=O)c1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 1060353 AQNWCORHMQGEQM-HSZRJFAPSA-N 438.487 4.751 0 50 IJAA Cc1cc(C)cc(OCC(=O)Nc2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)c1 1121150 JWDYTFMWGCGLNE-UHFFFAOYSA-N 432.520 4.955 0 50 IJAA CCCCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 1771334 WJEOVFOJBXYFQB-UHFFFAOYSA-N 444.281 4.765 0 50 IJAA Cc1cccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)c1C 2841780 PPXDGBDVKDWFEK-UHFFFAOYSA-N 433.788 4.775 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H](CC)Oc2ccccc2)sc(C(=O)N(CC)CC)c1C 8396392 SPOOPXWWEXPVDQ-QGZVFWFLSA-N 446.569 4.511 0 50 IJAA CCCC[C@@H]1CN(CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2ccccc2O1 12034866 ZZVJVSVZLCECIQ-KNQAVFIVSA-N 435.490 4.645 0 50 IJAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 12649730 OCVHAAHRTWPZHY-XZOQPEGZSA-N 445.519 4.946 0 50 IJAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 13809822 RKACYQRHAGLORW-OKILXGFUSA-N 428.458 4.917 0 50 IJAA O=C(c1cccnc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14990307 YCFOAPIHPVJDJR-XMMPIXPASA-N 434.511 4.664 0 50 IJAA S=c1n(CN2CCC3(CC2)OCCO3)nc(-c2ccccc2Cl)n1-c1ccccc1 15219110 GFQYKOWVEJCBAK-UHFFFAOYSA-N 442.972 4.520 0 50 IJAA O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccccc1OC(=O)c1ccco1 15821876 DCGDDZSHWNFVBT-FOWTUZBSSA-N 438.233 4.606 0 50 IJAA Cc1cc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)no1 21718713 QYZMLRXEHGCASI-HNNXBMFYSA-N 447.442 4.750 0 50 IJAA Cn1c(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)nc2ccccc21 55211135 SKDMEIAWNSSEOW-UHFFFAOYSA-N 442.544 4.950 0 50 IJAA O=C(N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1ccc2ncccc2c1 169753460 XSGMEPCHQPPFQD-FQEVSTJZSA-N 431.927 4.677 0 50 IJAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)C[C@H]2CCO[C@@H](C(C)C)C2)c1 782025594 NPHQALOVHJYONF-FTBPSBKWSA-N 425.569 4.599 0 50 IJAA COc1cc(S(=O)(=O)NC(=O)[C@@H](CC2CCCCC2)c2ccccc2)ccc1Cl 1875343828 VZASBBZGJMHDAW-IBGZPJMESA-N 435.973 4.908 0 50 IJAA Cc1cc(I)ccc1NC(=O)CSc1cccc2cccnc12 641972 BZPCMYCTYQYHII-UHFFFAOYSA-N 434.302 4.879 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cc(Cl)ccc2C)cc1 1109166 KDLLRQSLBHYYJZ-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCc2ccccc21 2779027 PAWWEEGXEQWNQG-UHFFFAOYSA-N 426.373 4.757 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(Cl)cc2)cc1 2958881 BIMSUQOEQHTYAV-GOSISDBHSA-N 442.968 4.721 0 50 IJAA Cc1cc(CNC(=O)c2sc3ncnc(N[C@H]4CCCc5ccccc54)c3c2C)on1 12027253 MGWFBBKGLHADEJ-SFHVURJKSA-N 433.537 4.716 0 50 IJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)Nc3ccc(SC)cc3)C2)c1 12469168 DNWLHCWPWOFNRD-GOSISDBHSA-N 441.597 4.758 0 50 IJAA CCN(CC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 13813294 JUGSLZCFNSTKBN-UHFFFAOYSA-N 443.958 4.514 0 50 IJAA in-vitro COc1ccc(CN(C(=O)Cn2cccn2)C2CCCC2)cc1OCc1cccs1 14957377 SJPFFBHPOAEJNG-UHFFFAOYSA-N 425.554 4.504 0 50 IJAA CSc1nnc(CNC(=O)C(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1 15001708 KPAWCTQRBAFLAU-UHFFFAOYSA-N 432.524 4.577 0 50 IJAA COc1cc(C(=O)N2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)ccc1C 15073615 KMFCZEGGLBRDQW-KRWDZBQOSA-N 444.959 4.937 0 50 IJAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 245309778 GHKRNQYQZXZPOV-UBFVSLLYSA-N 442.515 4.917 0 50 IJAA CCN(CC)Cc1ccc2c(NC(=O)c3c(F)cccc3Cl)c(C(=O)OC)sc2n1 299792008 CRIHCSFMPMESEF-UHFFFAOYSA-N 449.935 4.970 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc4c(c3)OCCO4)C2=C1O 409413717 GNIYWDDLZNDNHV-HSZRJFAPSA-N 443.503 4.843 0 50 IJAA C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccc(C(F)(F)F)cc1 482130522 UNPUILAZBOXBAS-RBQRDFNRSA-N 430.470 4.761 0 50 IJAA CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCCN1C(=O)c1ccc(SCc2ccccc2)cc1 1875343678 QNKCOUWNNOQUFK-QFIPXVFZSA-N 448.592 4.771 0 50 IJAA COC(=O)c1cncc2cc(C(=O)N(C)[C@@H](C)c3cccc(-c4ccncc4)c3)ccc12 2325839984 LBVOYWDXPROHDY-KRWDZBQOSA-N 425.488 4.917 0 50 IJAA COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cc1OC 865985 WMWNRYMLTKMMOT-APWZRJJASA-N 446.429 4.813 0 50 IJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 1147685 COUYBRJPNRTJBN-UHFFFAOYSA-N 436.533 4.640 0 50 IJAA CC(C)Sc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1 1205112 UQKZWFCQQFXKED-UHFFFAOYSA-N 441.578 4.522 0 50 IJAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 2734730 BJEMYTSKKNGCPS-UHFFFAOYSA-N 438.977 4.523 0 50 IJAA Cc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1C 6088950 JWDFWPXCEUJJPI-UHFFFAOYSA-N 435.954 4.590 0 50 IJAA COc1cccc(CN2C[C@@H](C(=O)NC(C)(C)c3cccc4ccccc34)CCC2=O)c1 11934565 MRHNKRZCYHTYDQ-NRFANRHFSA-N 430.548 4.639 0 50 IJAA COc1ccc(-c2noc(CN3CCCC[C@@H]3c3cccc(F)c3)n2)c(OC)c1OC 12577290 ZNYOKAHMKJGTGE-GOSISDBHSA-N 427.476 4.629 0 50 IJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(c3ccc4cccc(OC)c4n3)C2)c1 15068064 HXLDTRKYPJIBRB-LJQANCHMSA-N 433.552 4.565 0 50 IJAA CNS(=O)(=O)c1cc(-c2nnc(Nc3cc(C)ccc3C)c3ccccc23)ccc1C 17122601 VJNMIIKHSLDNNN-UHFFFAOYSA-N 432.549 4.874 0 50 IJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O 19634357 BPRXXFLTPKUBSG-PNGKTBNWSA-N 441.549 4.591 0 50 IJAA COc1ccc(-n2cc(CNCCc3c(C)n[nH]c3C)c(-c3ccccc3Cl)n2)cc1 19730982 WUXWVKJHMDMTND-UHFFFAOYSA-N 435.959 4.874 0 50 IJAA Brc1ccc(C2=C[C@@H](c3ccc(Br)cc3)n3ncnc3N2)cc1 100488497 CJTLEQZYYZCEDZ-INIZCTEOSA-N 432.119 4.859 0 50 IJAA Cc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 238882198 CRSKXBXBBVTNET-SHTZXODSSA-N 449.931 4.991 0 50 IJAA biogenic CCC[C@]1(O)C[C@H](c2cc(OC)ccc2OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]1C 245295484 GIMAZQRNBHQQHN-WRWYXFPXSA-N 429.557 4.664 0 50 IJAA C[C@H](CCC(=O)NC1CC1)[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@]12C 253535774 DYVCWIDNNCVUOG-AMCMWJBBSA-N 431.661 4.672 0 50 IJAA CCOc1cc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(C)cc3)OC4)n2)ccc1OC 263617955 QPTLOVZEJSXWRO-JOCHJYFZSA-N 432.480 4.587 0 50 IJAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cccc(-c4ccco4)c2)C3)n1 299762527 MYAWZCLWIJYOQG-NRFANRHFSA-N 443.478 4.893 0 50 IJAA CC(C)n1ncc2c1C[C@@H](N[C@@H](c1cccc(Br)c1)C1CCOCC1)CC2 478319190 ZHKSTBQZLGPART-RBBKRZOGSA-N 432.406 4.841 0 50 IJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H]1CCN(C2CCCCC2)C1 1476112966 FPECCEQGHCXOMO-LJQANCHMSA-N 441.963 4.516 0 50 IJAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)[C@@](C)(CC)Cc1ccccc1-2 1108761 XLHLXMJYWRZVJU-VWLOTQADSA-N 434.561 4.779 0 50 IJAA CCc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 1177230 YPMIWULBUFZQHG-UHFFFAOYSA-N 434.989 4.865 0 50 IJAA O=C(NC(=S)N(CCCCO)C1CCCCC1)c1sc2ccccc2c1Cl 2877884 RBUYNDGZDNIJEG-UHFFFAOYSA-N 425.019 4.977 0 50 IJAA c1ccc(C(c2ccccc2)c2noc(CN3CCC[C@@H](OCc4ccccn4)C3)n2)cc1 11821318 FWOOSYZLWBWYOQ-XMMPIXPASA-N 440.547 4.826 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cn(C)c4ccccc34)C2)c(OC)c1 12320238 NFEKWSWBMYLZCF-FQEVSTJZSA-N 449.595 4.504 0 50 IJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 12372746 CLHBPJOIHQMEAH-MRXNPFEDSA-N 426.488 4.517 0 50 IJAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CCC(c2nc3ccccc3o2)CC1 12577838 LWDZFVPGPKPRFB-UHFFFAOYSA-N 437.503 4.641 0 50 IJAA c1ccc2sc(CN3CCC[C@@H](c4ccnc(SCCN5CCCC5)n4)C3)nc2c1 14993468 CTSAYQAVDDPVCZ-GOSISDBHSA-N 439.654 4.654 0 50 IJAA Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1 15068739 CHOBBZRYMDCIPU-UHFFFAOYSA-N 430.552 4.630 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)N2CCCCC2)C1 17099168 ATARNKJXUIIIPC-OAHLLOKOSA-N 434.602 4.719 0 50 IJAA CC[C@@H](C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 19644011 FCIBMLMNAORQOE-QGZVFWFLSA-N 445.654 4.520 0 50 IJAA Cc1cccc(-c2csc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC(C)C)c1 239425921 VLTWGNINTMPOKA-RNIPGJKVSA-N 439.533 4.750 0 50 IJAA O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCC[C@]2(CCCc3ccccc32)C1 440007773 LAKMZUJEPXHSQY-HHHXNRCGSA-N 429.564 4.941 0 50 IJAA Cc1ccc(-c2cccnc2)cc1NC(=O)c1cccc(-c2cnc3nc(O)n(C)c3c2)c1 477536834 PLNJHIKQMAPBPS-UHFFFAOYSA-N 435.487 4.964 0 50 IJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl)N1CCCC1 848604 RRZOVWQBLCYHHP-UHFFFAOYSA-N 429.229 4.958 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 1092964 QEOSHMVYQJDVCF-QUESLEJDSA-N 443.502 4.980 0 50 IJAA biogenic COc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)cc1 1113974 OVKCPPLOSNNLQB-UHFFFAOYSA-N 431.517 4.940 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)n2)cc1 1158298 QZZIBVIVCQWKAN-UHFFFAOYSA-N 427.551 4.733 0 50 IJAA COc1cc(NC(=O)CSc2nccc(-c3ccc(F)cc3)n2)ccc1OC(F)F 2792122 DDDGAZQXIPUYCV-UHFFFAOYSA-N 435.427 4.624 0 50 IJAA Cc1sc2nc(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nc(N)c2c1C 6154170 UZGDLEHYJWPXCK-UHFFFAOYSA-N 448.573 4.822 0 50 IJAA CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cccn2-c2ccccn2)CC3)cc1 11790284 YXGNCJLOIIGMDU-JOCHJYFZSA-N 432.593 4.835 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN[C@@H](C)c2cn(C)nc2C)cc1F 11843683 UOJQKWWDGSAGPA-KRWDZBQOSA-N 433.531 4.888 0 50 IJAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 12649721 OCVHAAHRTWPZHY-GOTSBHOMSA-N 445.519 4.946 0 50 IJAA CCCCc1nc(CN2CCCC[C@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)c[nH]1 19742915 TXQWDXKEEKAXAB-QHCPKHFHSA-N 434.588 4.548 0 50 IJAA Cn1cc(-c2cc(F)ccc2NC(=O)N2CC[C@]3(CCCN(Cc4ccccc4)C3)C2)cn1 433791745 DQAJUHJSGZVZNP-SANMLTNESA-N 447.558 4.746 0 50 IJAA COc1ccccc1Oc1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1F 919913705 KRAGJNQHUJZBOI-UHFFFAOYSA-N 445.491 4.711 0 50 IJAA CC(C)n1ncc2c(C(=O)Nc3cn(-c4ccccc4)nn3)cc(-c3cccs3)nc21 1776003933 DIWOQUQVMSNQJP-UHFFFAOYSA-N 429.509 4.574 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccc(Cl)cc2)cc1 634837 RVALJCFZNKHFAE-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2)c1 1142537 KOQUOMHZGGKRIO-UHFFFAOYSA-N 425.710 4.859 0 50 IJAA CCCCNC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2088402 KMNZIUAQJGRPHZ-CABCVRRESA-N 445.283 4.836 0 50 IJAA NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCCCC2 2742177 OATIFXMNGKOLLU-UHFFFAOYSA-N 427.353 4.830 0 50 IJAA CCOc1cc(CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)ccc1OC 12213720 XKMHFLOPWZKRRS-DEOSSOPVSA-N 433.548 4.765 0 50 IJAA Cc1ccccc1CSc1nnc([C@H](C)NC(=O)/C=C/c2ccccc2Cl)n1C 12450403 KBUDNCAIVUZEBF-DBTPVHCXSA-N 426.973 4.960 0 50 IJAA O=C(Nc1ccc(-c2cscn2)cc1)[C@H]1CCCN(C(=O)/C=C/c2ccccc2F)C1 14979623 LQJGWHIFRLRJMU-DLENHJPASA-N 435.524 4.840 0 50 IJAA CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1cccc(-c3ccccc3C)c1)CC2)C(C)C 14988817 GTDVXILVRKNINQ-AREMUKBSSA-N 445.611 4.535 0 50 IJAA C[C@@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)c4csc5ccccc45)c(=O)c23)C1 17095566 ORGZJJTYHBRPEZ-SNVBAGLBSA-N 427.576 4.844 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@H]2C1 101888910 HFHOXXCKQXYOKK-COXVUDFISA-N 442.309 4.594 0 50 IJAA CC(C)NC(=O)CC[C@@H](C)[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 206184015 TVVMFHADLJGFOA-IDFXKGTKSA-N 433.677 4.918 0 50 IJAA C/C=C(\C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=C(C)C)CC(C)=C1CC=C(C)[C@H]12 229955648 AVECJVSAHPKONZ-DCFPFABBSA-N 442.552 4.751 0 50 IJAA O=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccc(Br)cc1)c1ccccc1 253496079 CANGESFNPVWVGQ-HNENSFHCSA-N 447.760 4.799 0 50 IJAA CCOc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1cc2cc(OC)c(OC)cc2[nH]1 263587340 FVRVWHQVNVPGEL-IBGZPJMESA-N 433.508 4.873 0 50 IJAA O=C(Nc1ccccc1)Nc1cccc2c1CCN(Cc1cnnn1Cc1ccccc1)C2 430251544 YEFJPOHIFQLNPJ-UHFFFAOYSA-N 438.535 4.529 0 50 IJAA COC12CC3C[C@@H](C1)C(NC(=O)c1cc(-c4cccnc4)nc4ccc(C)cc14)[C@@H](C3)C2 1875252145 NHYRBGXCBUSMEO-RWRVNTNLSA-N 427.548 4.929 0 50 IJAA CC(C)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 636655 ZLPSZZCUXSGJQM-UHFFFAOYSA-N 432.561 4.911 0 50 IJAA Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3=NCCS3)c2c1 1068284 ZBTJZTJIHSKETF-UHFFFAOYSA-N 426.339 4.805 0 50 IJAA CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 1111688 IQAMYTXAHRIUAA-FQEVSTJZSA-N 448.500 4.720 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(-c4ccc(Br)o4)nc3c2)cc1 1161948 DBJJFBHVRUICIE-UHFFFAOYSA-N 432.299 4.695 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 1171271 MCOVAOGLJSFKPZ-UHFFFAOYSA-N 425.535 4.526 0 50 IJAA Cc1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 2777189 GMKSXPJBBNBTPC-SJORKVTESA-N 426.538 4.551 0 50 IJAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(I)cc2F)cc1 2856903 BXZNYLSMZUGERF-LBPRGKRZSA-N 427.257 4.961 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2C)c(C)c1 2891138 VVGCSTKABBBXOG-UHFFFAOYSA-N 434.627 4.674 0 50 IJAA COC(=O)c1c(NC(=S)Nc2ccc(Br)cn2)sc2c1CC[C@@H](C)C2 6427665 DCGDGXBYJKBWMP-SECBINFHSA-N 440.388 4.626 0 50 IJAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1F 8869071 YZDFSLARRLTAFJ-UHFFFAOYSA-N 439.527 4.555 0 50 IJAA CN1C(=O)[C@]2(Nc3ccccc3-c3nc4ccccc4n32)c2cc(Br)ccc21 9210952 GATYPCFUIQXRNY-QFIPXVFZSA-N 431.293 4.569 0 50 IJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@@H](c1cc(OC)ccc1OC)C2 9559841 ZAMPAJVCRKPREQ-KRWDZBQOSA-N 433.504 4.712 0 50 IJAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccc3c(c2)OCO3)n1 11666179 HDLRTMWQUILVHH-HHHXNRCGSA-N 439.515 4.707 0 50 IJAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc3cccc(F)c3n2)CC1 11667228 YOFUQUXGAANSBE-UHFFFAOYSA-N 443.526 4.589 0 50 IJAA CCCCN(C)Cc1ccc2c(NC(=O)c3cccc(F)c3)c(C(=O)OC)sc2n1 12151755 DPOKRSGHWLWLKS-UHFFFAOYSA-N 429.517 4.706 0 50 IJAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc4c3OCO4)CC2)c1 12579369 BGDDFDCOHDKZOB-UHFFFAOYSA-N 444.531 4.942 0 50 IJAA CCCNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2Cc1ccco1 14746180 UNCROCWIRZMWFX-UHFFFAOYSA-N 432.480 4.538 0 50 IJAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC(F)F)n2CC)cc1 19647173 PTXCRQRATQATHX-UHFFFAOYSA-N 448.495 4.696 0 50 IJAA CC(=O)Oc1ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1 19879359 OHIBTKPOXQJMII-UHFFFAOYSA-N 430.338 4.715 0 50 IJAA Cn1cc(CN2CCCC23CCN(c2ccnc4c(C(F)(F)F)cccc24)CC3)cn1 72423995 SPBKNAGOYQXKPB-UHFFFAOYSA-N 429.490 4.622 0 50 IJAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 230026347 PSCGFZKDBAPWLN-ZEVUWQFRSA-N 445.563 4.529 0 50 IJAA CC(C)(C)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 239235766 WQMBMAXTGAIWFA-RXOWOHSCSA-N 441.527 4.761 0 50 IJAA Cc1nc(CC(=O)NCc2nc(-c3ccccc3NC(=O)c3ccccc3)oc2C)cs1 299776534 LYOOWLNUAQBMFN-UHFFFAOYSA-N 446.532 4.526 0 50 IJAA COc1ccccc1-c1nn(-c2ccccc2)cc1CN1CC[C@](CO)(c2ccccc2)C1 1875260807 MQRSIPNPTCJSFQ-NDEPHWFRSA-N 439.559 4.684 0 50 IJAA CC(C)c1nccc(N(C)C[C@@H]2CCCN(C(=O)c3[nH]c4ccccc4c3Cl)C2)n1 2325788863 NBYZXTDXVDFUPS-INIZCTEOSA-N 425.964 4.723 0 50 IJAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 675222 PNKRDTSGVHXMLS-UHFFFAOYSA-N 438.549 4.684 0 50 IJAA COc1cccc2c(C)cc(N3CCC(O)(c4ccc(Br)cc4)CC3)nc12 758174 JHCKSILEDFVLER-UHFFFAOYSA-N 427.342 4.802 0 50 IJAA COc1ccc(OC)c(-c2cc(C(=O)NCCc3ccccc3OC)c3ccccc3n2)c1 1073556 PYZXKWZLHXRPIM-UHFFFAOYSA-N 442.515 4.900 0 50 IJAA CC(C)Oc1ccccc1NC(=O)c1ccccc1OCC(=O)N[C@H](C)c1ccccc1 1124069 BOLLPHXZSSIMNS-LJQANCHMSA-N 432.520 4.982 0 50 IJAA CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 2913158 WAQNIZNRVQPDHE-FQEVSTJZSA-N 440.525 4.570 0 50 IJAA COc1cc(CN2CCC[C@H](C)C2)ccc1OCCCNC(=O)c1cccc(Cl)c1 11871767 QAHHUZFMSQMGIB-SFHVURJKSA-N 430.976 4.779 0 50 IJAA CC(C)c1nc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cs1 12075091 YLBYYVUVYYRJJE-INIZCTEOSA-N 434.005 4.869 0 50 IJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(C(F)(F)F)c2)C(=O)N1c1ccccc1 137954381 XQPYJQKPUOHFLY-PCCBWWKXSA-N 438.405 4.757 0 50 IJAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4c(C)[nH]c5ccccc45)[C@H]3C2=O)c1 226909635 JLBMDPCAVYQBTR-UBFVSLLYSA-N 437.499 4.836 0 50 IJAA O=C(CC(C1CCC1)C1CCC1)N[C@H]1CC[C@H]2C[C@H]1CN2c1ccc2c(n1)CCCC2=O 1875338024 MCGIHQFCTYSEDX-JTAQYXEDSA-N 435.612 4.681 0 50 IJAA O=C(NCc1ccccc1)[C@H](c1ccccn1)N(C(=O)c1ccccc1)C1CCCCC1 2325827188 YPUVFJCTWYHTNX-VWLOTQADSA-N 427.548 4.914 0 50 IJAA COc1cccc(C(N[C@H]2CCN(c3ccc(Cl)cc3)C2=O)c2cccc(OC)c2)c1 2325873736 RNSADEGQJADDCW-QHCPKHFHSA-N 436.939 4.842 0 50 IJAA CC(=O)N1C=CN(C(C)=O)[C@@H](c2cn(C)c3ccccc23)[C@@H]1c1cn(C)c2ccccc12 786352 UVAQROSNPJICDA-UIOOFZCWSA-N 426.520 4.634 0 50 IJAA biogenic CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1 1147234 GLWBKNYFWIEIBZ-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 3039580 OJUGAHABAMHROZ-XLNAKTSKSA-N 442.799 4.807 0 50 IJAA O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc(Cl)cc1 9332473 ZKFWLDORQWOSHF-UHFFFAOYSA-N 439.349 4.828 0 50 IJAA COc1ccccc1[C@@H]1CCCN1C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)C1 12162565 IXLLIMGRBARQMH-YKSBVNFPSA-N 444.579 4.835 0 50 IJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccnc2)CC1 15002625 NFVNKUQXFXTZBS-XMMPIXPASA-N 437.584 4.878 0 50 IJAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)Nc2ccc(F)cc2F)C1 15074059 SGYBWORHYDSBEG-QFIPXVFZSA-N 438.421 4.663 0 50 IJAA CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 43203992 QOEMKJVIXGOYHR-SYOSPHLFSA-N 429.601 4.605 0 50 IJAA CC[C@]1(C(=O)c2ccc(C)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(C)=O 101792792 GXPZHEYBUXDVJB-BWAGFHJFSA-N 427.294 4.628 0 50 IJAA Cc1ccc(C(=O)Oc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 306147532 SMWHWYPFBGCKLZ-RUZDIDTESA-N 439.515 4.752 0 50 IJAA O=C(NCCCN1CCC(O)CC1)c1c(Cl)cccc1Oc1ccc(F)c(Cl)c1 437709123 OQHKOKSMJTWGHL-UHFFFAOYSA-N 441.330 4.501 0 50 IJAA Cc1cc(O[C@H](C)c2ccccc2)ccc1NS(=O)(=O)c1ccc(C(=O)N(C)C)cc1 442340052 IFSOZRKMLSPEHY-GOSISDBHSA-N 438.549 4.638 0 50 IJAA O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@H](c2ccccc2)[C@@](F)(C(=O)O)C1 725240786 CARZRMFFHUTYEO-ZEQKJWHPSA-N 431.463 4.828 0 50 IJAA O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCCC[C@@H]1c1noc(C2CC2)n1 791128310 COKQZDSWFRMZDM-JOCHJYFZSA-N 425.492 4.925 0 50 IJAA COc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)CCc3cncc(C)c3)c2)c1 2325745730 GDJLSXYUHZCPTG-PKNBQFBNSA-N 430.504 4.727 0 50 IJAA C[C@H](OC(=O)c1ccc2c(c1)N(C)CC2)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 2325860792 UJJRWRWNZJNHCE-JTQLQIEISA-N 427.715 4.823 0 50 IJAA CCc1cccc2c(C(=O)COC(=O)c3ccn(-c4ccccc4C(F)(F)F)n3)c[nH]c12 2325874248 FSFWYIMUMGMLLU-UHFFFAOYSA-N 441.409 4.975 0 50 IJAA COc1cc([C@@H]2CC(=O)n3nc(-c4ccc(Cl)cc4)nc3S2)cc(OC)c1OC 935563 VZQMOSYWGCPMKB-INIZCTEOSA-N 431.901 4.502 0 50 IJAA CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1 1160125 LHYBBVSEEGYXAL-UHFFFAOYSA-N 443.572 4.932 0 50 IJAA O=C(Cn1cc(C(=O)c2ccccc2)c2ccccc21)NCCOc1ccc(Cl)cc1 2875760 BZXUGJKPMFDBBM-UHFFFAOYSA-N 432.907 4.721 0 50 IJAA C[C@H](NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1ccc(-n2ccnc2)cc1 6143764 GTHNIOFPGVTREK-LBPRGKRZSA-N 428.275 4.777 0 50 IJAA CC(C)n1cc(C(=O)N(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cn1 11842365 PCUNILOKSLAXHX-IBGZPJMESA-N 436.522 4.510 0 50 IJAA O=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc3cc[nH]c3c2)C1 12455037 XTASENBUXGVMIC-NOZRDPDXSA-N 429.564 4.644 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)c1 14963370 VWJPMSNTBYRQRH-QHAWAJNXSA-N 438.612 4.813 0 50 IJAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc3oc(C)cc3c2)CC1 14965304 NGYAAHXJSPJCIN-UHFFFAOYSA-N 435.520 4.996 0 50 IJAA Cc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 17198112 VSLWACKHDWOPOQ-UHFFFAOYSA-N 435.578 4.953 0 50 IJAA CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN[C@H](CC)c1cccs1 19795217 PQDIZYBNECSZGZ-OAHLLOKOSA-N 426.567 4.961 0 50 IJAA CCn1cc(-c2csc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)n2)c(C)n1 20607435 WWLLJGZSRCRUJL-UHFFFAOYSA-N 440.476 4.554 0 50 IJAA C1=C[C@@H]2Oc3ccccc3[C@@H]([Si](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2C=C1 230096042 VPQHURQDZVTRFE-QKMMQOFESA-N 442.634 4.983 0 50 IJAA O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239165205 NROVJZZKBKVOJN-MAKNZWJESA-N 435.479 4.617 0 50 IJAA Cc1sc(CCNC(=O)[C@H](C)Cn2nc(C(F)(F)F)cc2C)nc1-c1ccccc1 1875316357 KXJVSFQNTWVEFJ-CYBMUJFWSA-N 436.503 4.637 0 50 IJAA CCc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3 2522394 QXMUHBIGNZODQY-UHFFFAOYSA-N 441.622 4.958 0 50 IJAA Cn1ncc(Br)c1-c1nc2c3c4c(sc3ncn2n1)C[C@@H](C(C)(C)C)CC4 2798122 HYSNMRHLGUDDFC-JTQLQIEISA-N 445.390 4.653 0 50 IJAA COc1ccc(OCCSCc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1 2824496 FOOCNBMGAVNISE-UHFFFAOYSA-N 430.555 4.811 0 50 IJAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1ccc(Br)o1 4342536 SQQPOPLUGJPQJQ-UHFFFAOYSA-N 431.208 4.703 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cnn(C(C)C)c2)CC1 11843187 DPIJWKWLWSDPMI-UHFFFAOYSA-N 437.506 4.871 0 50 IJAA COc1ccc(-c2ncc(CN3CCC[C@@](CO)(CCCc4ccccc4)C3)cn2)cc1 11873089 DBQMFTCJHYMDHC-MHZLTWQESA-N 431.580 4.750 0 50 IJAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccsc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 17103085 LJLLSOGOAZKNQU-ZIAGYGMSSA-N 439.320 4.913 0 50 IJAA O=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)C[C@@H](NCc1ccccc1)CC3 20599235 BSGZVLIIIRDPRZ-IBGZPJMESA-N 435.980 4.807 0 50 IJAA Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3 25783468 HQVHOQAKMCMIIM-HXUWFJFHSA-N 426.516 4.600 0 50 IJAA biogenic,in-vivo CCOC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc(Cl)c1 44126938 RVGPWBNAYPILDY-INIZCTEOSA-N 436.689 4.566 0 50 IJAA COc1cc(C(=O)OC[C@@H]2CCCN3C[C@H](C4CCCCC4)C[C@H]23)cc(OC)c1OC 247898305 DQQSJVFAXXWRKE-CEWLAPEOSA-N 431.573 4.550 0 50 IJAA biogenic O=C(Nc1ccc(S(=O)(=O)c2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1 263639900 NSVDRUNJRAJQQZ-UHFFFAOYSA-N 440.830 4.839 0 50 IJAA Cc1nc(C(=O)N2CCC[C@@H]2C[C@H](O)c2ccc(F)cc2)nn1-c1ccccc1C(C)C 746251527 MCINLQNSQCCUAD-OFNKIYASSA-N 436.531 4.567 0 50 IJAA Clc1ccc(CN2C[C@@H]3CN(Cc4cc[nH]n4)C[C@]3(CCc3ccccc3)C2)s1 1772815839 ZMZXLVHCKNCPMS-WMZHIEFXSA-N 427.017 4.691 0 50 IJAA COc1ccc2c(c1)[C@H](NC(=O)Nc1nc3ccc4nc(C)sc4c3s1)CCO2 1875327737 ISGUQPNTAWQIOK-CYBMUJFWSA-N 426.523 4.868 0 50 IJAA Cc1cc(Br)cc2c(C(=O)NC[C@@H]3CCCO3)cc(-c3cccs3)nc12 993386 NTYXBURNBUVSBD-AWEZNQCLSA-N 431.355 4.943 0 50 IJAA CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3026160 WNOQJCSZGCKQKH-UHFFFAOYSA-N 443.952 4.908 0 50 IJAA NC(CO)(CO)CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl 6744940 IINUNQPYJGJCJI-UHFFFAOYSA-N 443.996 4.685 0 50 IJAA in-vitro CCCCC(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 9721137 BBIGHECDZACWJQ-UHFFFAOYSA-N 433.474 4.797 0 50 IJAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 11880785 JZVCXTWIMQUGOF-FQEVSTJZSA-N 428.536 4.532 0 50 IJAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(CC[C@H](C)c3ccc(C)o3)CC2)c1 12054973 ZANSOJNOJZDMPW-KRWDZBQOSA-N 426.557 4.526 0 50 IJAA COC(=O)c1sc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1NC(=O)C1CC1 12209230 ZHAPQHZRXILMEZ-UHFFFAOYSA-N 449.576 4.811 0 50 IJAA COc1ccc(/C=C/CN2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 13596343 BQBHEZRIGXRIAU-WLMDGNKMSA-N 428.523 4.795 0 50 IJAA COc1ccc(-c2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)o2)cc1 15073198 XDGJNFSHASQACD-UHFFFAOYSA-N 431.458 5.000 0 50 IJAA CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(Cl)c1 32580843 IZWLNVPCTVXUQJ-FTJBHMTQSA-N 448.010 4.876 0 50 IJAA CCOc1ccc2[nH]c(SCC(=O)Nc3nc(-c4ccc(OC)cc4)cs3)nc2c1 252497454 QIFKRCNALYCNAR-UHFFFAOYSA-N 440.550 4.825 0 50 IJAA Cc1cccc(C2(O)CCN(C(=O)[C@@H](C)Cc3ccc(OC(F)(F)F)cc3)CC2)c1C 857455608 LOPSWUASGWIOME-KRWDZBQOSA-N 435.486 4.891 0 50 IJAA COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)cc1 1857800359 LQUNHEHXRSGIEV-SDNWHVSQSA-N 447.516 4.694 0 50 IJAA Cc1cc(=O)nc(-c2ccc(NC(=O)CCOc3ccc(Oc4ccccc4)cc3)cc2)[nH]1 1875259098 PDPGUIUWJFPKMK-UHFFFAOYSA-N 441.487 4.945 0 50 IJAA CCC[C@H](NC(=O)N=c1[nH]nc(C2CCOCC2)s1)c1cccc(C(F)(F)F)c1 1875320133 ICFMFZOSWSNOJT-HNNXBMFYSA-N 428.480 4.536 0 50 IJAA COc1cccc(-c2cc(C(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)n[nH]2)c1 1875332161 ILRSWVUSOXQZES-UHFFFAOYSA-N 447.516 4.765 0 50 IJAA COc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)C[C@H](C)c3ccncc3)c2)c1 2325707723 WEOOJUMNILISFH-YXBWYFRISA-N 430.504 4.979 0 50 IJAA Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O 682167 YIKKBCWABFYFPB-UHFFFAOYSA-N 440.590 4.935 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCCCC1 1130940 ZKSYGHFJXOTOTB-UHFFFAOYSA-N 448.386 4.575 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccco1 2522402 JOVICWMEELTUTD-UHFFFAOYSA-N 434.521 4.868 0 50 IJAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1 3619543 NCWJGHAYPINRTE-UQQQWYQISA-N 441.506 4.745 0 50 IJAA O=C(NCCc1ccc(Cl)cc1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12448922 PYANPRQWJXVUII-UHFFFAOYSA-N 449.982 4.751 0 50 IJAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2OC(F)F)CC1 12471313 IKAMTVIASCEYTO-UHFFFAOYSA-N 440.494 4.503 0 50 IJAA COC(=O)CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12704784 SPCVRVACWUUKAJ-QHCPKHFHSA-N 428.891 4.778 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc4ccccc4o3)C2)c(OC)c1 15071784 ZSPKKZSAECAZDP-IBGZPJMESA-N 436.552 4.759 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(C)Cc1cnn(CC)c1 17096102 QKLJRNYVZBRIEV-UHFFFAOYSA-N 428.583 4.637 0 50 IJAA CCS[C@H](C)C[C@@H]1CC(=O)/C(=C/Nc2ccc(Cl)c(Cl)c2)C(=O)[C@@H]1C(=O)OC 22342207 UXXDMMKKPZYWAB-ZIYJNGTISA-N 444.380 4.768 0 50 IJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc2N2CCCCC2)cc1 101361606 JSAZXLHCIXZYIC-SZPZYZBQSA-N 445.563 4.917 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1C 245226142 JCLQKYFSLLCXOZ-STEAMIEHSA-N 439.533 4.588 0 50 IJAA CCCN(C(=O)CC(C)(C)C1CC1)C1CCN(c2ncc(C(=O)OC)cc2Cl)CC1 1875337897 IPERDOWHMIAWAQ-UHFFFAOYSA-N 435.996 4.555 0 50 IJAA CC(C)CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3COc4ccccc4O3)n2)cc1 2325716894 QFUPYCSANZWLNO-FQEVSTJZSA-N 437.521 4.573 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc3ncn(CC(=O)N4CCCc5ccccc54)c(=O)c23)C1 936979 TXHOCEZDVDPEPU-QGZVFWFLSA-N 435.593 4.588 0 50 IJAA O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1cccs1 1057368 DVAXIUJMENVYFE-UHFFFAOYSA-N 444.306 4.765 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(F)cc2)cc1 1121847 ZXZIZNYLXCOBAM-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 1177654 FEUCXESWLOYBON-AWEZNQCLSA-N 445.357 4.747 0 50 IJAA O=C(O)COc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 1192412 OIIRNIQZFBPBFX-UHFFFAOYSA-N 435.046 4.564 0 50 IJAA CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1197194 ANIADDDUAPJYOW-UHFFFAOYSA-N 428.941 4.736 0 50 IJAA Cc1ccccc1OCc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)n1C 2835336 ROAFOUWOGGQEBK-UHFFFAOYSA-N 446.576 4.969 0 50 IJAA O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 2836493 RRESQWWVOYANES-UHFFFAOYSA-N 439.712 4.733 0 50 IJAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)Cc1csc(C)n1)C2 11912990 SMEATYKVADXHNN-QFIPXVFZSA-N 443.572 4.946 0 50 IJAA CC(=O)c1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 11933151 MAMOOKFHLBZJTI-SFHVURJKSA-N 433.533 4.504 0 50 IJAA COc1ccc(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)cc1OC 14958775 XAZJKHDGYMBFAL-FQEVSTJZSA-N 433.552 4.570 0 50 IJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(C(F)(F)F)c1)C3 14990155 YSOIBXYTHLQRIU-MRXNPFEDSA-N 435.515 4.924 0 50 IJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3c(F)cc(F)cc3Br)sc21 20606989 QENZWYLZTCOKTK-UHFFFAOYSA-N 440.191 4.947 0 50 IJAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(OC)ccc2O[C@H]3c2ccccc2)cc1 25783826 MGVISGQXIVLQPB-DQEYMECFSA-N 438.487 4.508 0 50 IJAA C[C@H](c1ccncc1)N1CCC(NC(=O)N2CCc3cc(Cl)cc(Cl)c3C2)CC1 439203898 YTBHFRVVJOOBKV-OAHLLOKOSA-N 433.383 4.682 0 50 IJAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCc2cccc3[nH]ccc23)cc1 824692114 NHWBLGHCUFQOPZ-UHFFFAOYSA-N 442.471 4.710 0 50 IJAA biogenic O=C(NC[C@@H](O)c1ccc2ccccc2c1)N[C@H](c1c[nH]c2ccccc12)C(F)(F)F 1875257912 CVNCKNRMERBBIN-NHCUHLMSSA-N 427.426 4.957 0 50 IJAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NC(C)(C)C)c1cncc(OCC)c1 1875387190 SRSMPKCITFOYMV-QHCPKHFHSA-N 437.584 4.953 0 50 IJAA CCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC)cc1 680045 YJHYFONMWMFLEI-UHFFFAOYSA-N 449.484 4.959 0 50 IJAA CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 1053396 VTGCWVJBSIBTPM-NVNXTCNLSA-N 426.277 4.853 0 50 IJAA COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c(F)c1F 1070994 DPDJLPVGOJILDZ-UHFFFAOYSA-N 432.373 4.685 0 50 IJAA Cc1nn(C)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Br 2767631 YIAOSAJTNNEIOP-UHFFFAOYSA-N 430.146 4.781 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(C)=O)cc4)c3n2)cc1 2770394 RDIAXMMGNXSRDT-UHFFFAOYSA-N 436.418 4.797 0 50 IJAA COc1cc(C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)cc(OC)c1OC 11866767 ADFWICITVGOVLM-UHFFFAOYSA-N 444.867 4.570 0 50 IJAA biogenic Cc1ccc(C[C@H](C)N2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cc1 11933972 NZGXEEAKSGODSZ-QFIPXVFZSA-N 446.595 4.867 0 50 IJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cc4c(cc3Cl)OCO4)N3CCC[C@@]123 12094538 CNWGMFAKTIIFIJ-FOMLIJIXSA-N 445.346 4.660 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CSc3ccccc3)C2)c(C)c1 12431259 ZOXBEXQBBYYHKE-LJQANCHMSA-N 426.582 4.753 0 50 IJAA CN1CCC(N2CCC(CN(Cc3ccncc3)Cc3cc4ccccc4o3)CC2)CC1 19227487 BPCXOZYONKUMDD-UHFFFAOYSA-N 432.612 4.636 0 50 IJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@@]4(CCc5ccccc5O4)C3)ccc21 810817607 GYCWMTYQQPGACX-LSYYVWMOSA-N 439.511 4.751 0 50 IJAA O=C(Nc1ccc2c(c1)C[C@H](O)C2)Nc1nc(Cc2ccccc2Br)cs1 1875257742 ILHDEQSWEZQGHC-QGZVFWFLSA-N 444.354 4.600 0 50 IJAA O=C(Nc1cccc(COCCc2ccccc2)c1)N[C@H](C(=O)O)c1ccc(F)c(F)c1 1875264250 XGGUQRFASGZZFB-QFIPXVFZSA-N 440.446 4.672 0 50 IJAA O=C(OC[C@@H]1CC2(CCC2)C(=O)O1)c1nc(-c2ccccc2C(F)(F)F)c2ccccn12 1875343552 MVKVNXJGSJCHDF-AWEZNQCLSA-N 444.409 4.663 0 50 IJAA CC(=O)N1c2ccccc2CCc2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc21 1084432 OTPMEKPKRVIHQE-LFIBNONCSA-N 441.556 4.996 0 50 IJAA Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(Cl)cn4)c2=O)C(=O)CC(C)(C)C3)cc1 1147129 UQMIASHBIRGSJW-UHFFFAOYSA-N 435.911 4.602 0 50 IJAA O=C(NC1CCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1181849 ORASKQCNKVPZQY-UHFFFAOYSA-N 434.561 4.755 0 50 IJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3ccccc3c2=O)cc1 1245833 JXBXMLAOUDVQGB-UHFFFAOYSA-N 445.544 4.742 0 50 IJAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 1471290 VZSSAUGHMRRCDT-UHFFFAOYSA-N 441.578 4.627 0 50 IJAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 2836345 OCDRRMBBANCPRO-UHFFFAOYSA-N 437.352 4.740 0 50 IJAA C[C@@H](NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1ccc(-n2ccnc2)cc1 6143766 GTHNIOFPGVTREK-GFCCVEGCSA-N 428.275 4.777 0 50 IJAA Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 8454375 PYNJLWRXJQEMHX-IAGOWNOFSA-N 428.554 4.775 0 50 IJAA COc1ccccc1CCC(=O)N1CCC[C@H](CCC(=O)Nc2ccc(F)cc2C)C1 12315726 KEIUCXXTZJJNSM-LJQANCHMSA-N 426.532 4.733 0 50 IJAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](NC(=O)c2cccc(Cn3cccn3)c2)C1 12613022 MJXOOOORYMYCEZ-QHCPKHFHSA-N 443.526 4.700 0 50 IJAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2ccc(F)cc2Cl)CC3)c1 14991638 WVDNFFMNVAGURL-HXUWFJFHSA-N 428.935 4.906 0 50 IJAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCCC[C@H]1c1ccccn1 244718817 LRGSEFSIAZZPHX-AZGAKELHSA-N 445.538 4.910 0 50 IJAA Cc1ccc(S(=O)(=O)c2nc(-n3nc(C)cc3C)sc2NCc2ccccc2)cc1 1857800099 PVTURUPZWKCIBY-UHFFFAOYSA-N 438.578 4.699 0 50 IJAA O=C(O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)[C@H]1CCc2c[nH]nc21 1875340427 ANEIYBOXYDQXPN-PKOBYXMFSA-N 430.291 4.670 0 50 IJAA O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)NCCc1ccccc1 827382 BWKSMPVMQSCATA-UHFFFAOYSA-N 432.524 4.524 0 50 IJAA CSc1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 1161212 BBKMBOVOWNYZQM-UHFFFAOYSA-N 440.590 4.547 0 50 IJAA Cc1ccc(NC(=O)c2cc(Br)ccc2I)cc1C 1214006 MWJBEEXPIOHUMM-UHFFFAOYSA-N 430.083 4.923 0 50 IJAA COc1ccc([C@@H]2OC(=O)N(CCc3ccc(C)cc3)[C@]2(O)c2ccc(OC)cc2)cc1 1428118 YNHZDVCUKAUOMS-AHWVRZQESA-N 433.504 4.594 0 50 IJAA COc1cccc(OCCOc2ccccc2/C=C2/N=C(c3ccc(F)cc3)OC2=O)c1 2825237 ZSXMUZOKOPRKEU-PXLXIMEGSA-N 433.435 4.637 0 50 IJAA CCCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc4c(c3)OCO4)c(Cl)cc12 2996694 NYBXEZXVJJQGRY-UHFFFAOYSA-N 429.856 4.535 0 50 IJAA CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 6287895 PXUMPNLLASGJTF-UHFFFAOYSA-N 440.341 4.713 0 50 IJAA C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 12383702 ZCGFQXVEVHXCJB-KCTSRDHCSA-N 436.459 4.911 0 50 IJAA COc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1F 12463904 LAIFBTAZDZBXKP-UHFFFAOYSA-N 434.540 4.828 0 50 IJAA Cc1ccc(-c2ccc(CN3CCC(n4nccc4NC(=O)c4cccnc4)CC3)cc2)o1 12702834 AOIVLTASDGWNPO-UHFFFAOYSA-N 441.535 4.936 0 50 IJAA O=C(CCC1CCN(C(=O)CCc2ccccc2)CC1)NCc1cccc(C(F)(F)F)c1 14979798 CCZJFTUTBOCWFJ-UHFFFAOYSA-N 446.513 4.973 0 50 IJAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(C(=O)c2ccco2)CC1 20776432 KSEKEUWKXHUFRJ-UHFFFAOYSA-N 427.504 4.868 0 50 IJAA CN(C)CCc1c2n(c3ccccc13)[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H]2c1ccccc1 101358558 RJLXFVRXSQEPTP-AZSVPQILSA-N 434.580 4.514 0 50 IJAA O=C(NCCOC1CCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 195620531 YZPITSIFJSFGMV-UHFFFAOYSA-N 440.341 4.748 0 50 IJAA CC[C@H](C)[C@H](C(=O)N[C@H]1CCCc2c1[nH]c1ccc(OC)cc21)N1Cc2ccccc2C1=O 257198594 DBIUIUGXWXMGLB-GVHPLLPZSA-N 445.563 4.741 0 50 IJAA biogenic O=C(NC[C@H](O)c1ccc2ccccc2c1)N[C@H](c1c[nH]c2ccccc12)C(F)(F)F 1875257911 CVNCKNRMERBBIN-LEWJYISDSA-N 427.426 4.957 0 50 IJAA CC(=O)N1C[C@@H]2CCC[C@H](NC(=O)Cc3c(-c4ccccc4)nc4ccccc4c3C)[C@H]2C1 1875259499 KCXLWSCJNZIHGC-CVJWPJSTSA-N 441.575 4.516 0 50 IJAA CCO[C@@H](C)c1nc(-c2nc([C@@H](OC)C3CC3)nn2-c2cc(C)ccc2OC)cs1 2325839808 FVLPTFCLHOAOQP-LIRRHRJNSA-N 428.558 4.903 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(Br)cc1 1144531 YFUGMZMPMPWFII-UHFFFAOYSA-N 435.322 4.597 0 50 IJAA O=S(=O)(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1cc(Cl)ccc1Cl 2778132 JFWCNZWVZGOVQA-UHFFFAOYSA-N 434.707 4.832 0 50 IJAA Cc1nc(Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)nc2ccccc12 8837384 BNZJPHJRYRCPBI-UHFFFAOYSA-N 432.534 4.667 0 50 IJAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)c1 9559782 BRBPCUSRZBWFDN-GOSISDBHSA-N 433.504 4.653 0 50 IJAA O=C(NCc1cc2ccccc2s1)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12711626 UUWFBVXFOBDERZ-KRWDZBQOSA-N 446.494 4.975 0 50 IJAA O=C(Nc1ccccc1)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCCC2 17102458 AZBIFZWXRDSIOE-DLBZAZTESA-N 438.549 4.875 0 50 IJAA CCc1cccc(CC)c1NC(=O)CN1CCN(Cc2ccc(Cl)cc2Cl)CC1 23095842 KSGZISPBXXSSJQ-UHFFFAOYSA-N 434.411 4.875 0 50 IJAA Cc1ccsc1C(=O)N(Cc1cccc(OC2CCCC2)c1)[C@H]1CCCCNC1=O 102368639 UEPPLZAAXKVJKB-NRFANRHFSA-N 426.582 4.689 0 50 IJAA CC(C)NC(=O)CC[C@H](C)[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 206184037 TVVMFHADLJGFOA-VIUDKRDSSA-N 433.677 4.918 0 50 IJAA COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 239174518 QEDNTYPEHCZCCK-CXSMSNRLSA-N 437.495 4.716 0 50 IJAA CCc1ccc([C@@H]2CCN(C(=O)c3ccccc3NS(=O)(=O)c3cccs3)C2)cc1 2325727098 OAJAZHNAICRZLC-LJQANCHMSA-N 440.590 4.741 0 50 IJAA Cc1ccc(C)c(OCC(=O)Nc2ccccc2NC(=O)COc2cc(C)ccc2C)c1 673666 XKNPYTDHJZHMPF-UHFFFAOYSA-N 432.520 4.955 0 50 IJAA CCOC(=O)c1c(N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCC2 822197 IHSDVGKWNLSOET-CQSZACIVSA-N 441.808 4.684 0 50 IJAA CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c1C 947676 GERVZSHKDFIARL-NSHDSACASA-N 443.594 4.913 0 50 IJAA O=C(CSCc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccccc1 1095602 HCDDVXYRRVVTHO-UHFFFAOYSA-N 435.936 4.911 0 50 IJAA COc1cccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)c1OC 8587217 PORMGTCBJIKOHK-NRFANRHFSA-N 443.956 4.934 0 50 IJAA Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(CN(C)Cc4ccon4)cc3)C2)s1 14982097 RMJKILMWERTXCU-HXUWFJFHSA-N 439.581 4.608 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccsc2)O3)c1 14989841 NAUPYHULKAZTLI-QGZVFWFLSA-N 429.925 4.819 0 50 IJAA COc1c(S(=O)(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)ccc(Cl)c1Cl 16474179 HMAGVERXUPTUNX-UHFFFAOYSA-N 449.319 4.513 0 50 IJAA C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl 73069242 GKJCVYLDJWTWQU-CXLRFSCWSA-N 444.322 4.764 0 50 IJAA investigational C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 101877869 ZOEXBLRRPBBELF-VMDGZTHMSA-N 442.309 4.594 0 50 IJAA COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)c(OC)c1 409415651 VQRWKMJMVDYEDM-SFHVURJKSA-N 438.863 4.735 0 50 IJAA biogenic O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccccc3)n2)C1 1875353850 IKPMWVZYDXFTOD-QGZVFWFLSA-N 445.420 4.702 0 50 IJAA Cc1sc(CC(F)(F)F)nc1C(=O)N(C)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C 2325829188 BKLKSABPRGTFNT-WMLDXEAASA-N 425.520 4.539 0 50 IJAA O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccc(Cl)cc1 702582 JJMGAJPKXFFQNU-UHFFFAOYSA-N 425.941 4.858 0 50 IJAA CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)c(OC3CCCC3)cc2Cl)NC(=O)N1 1108799 SIXKUVLRMUOCJY-FQEVSTJZSA-N 436.936 4.641 0 50 IJAA Cc1cc(C)cc(OCC(=O)Nc2ccc(I)cc2C(F)(F)F)c1 1115776 ZNGACYLJQGILDY-UHFFFAOYSA-N 449.210 4.944 0 50 IJAA CCOc1ccc2[nH]c(SCC(=O)Nc3nc4ccc(OCC)cc4s3)nc2c1 1127473 DDVFUYSTRBSGJE-UHFFFAOYSA-N 428.539 4.701 0 50 IJAA COc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1OC 1200111 BNPLMKAINQHEKG-UHFFFAOYSA-N 442.471 4.578 0 50 IJAA CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 2652071 LFSQQTATZWJFGT-UHFFFAOYSA-N 428.517 4.868 0 50 IJAA CCCOc1ccccc1[C@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(C)=O 2977804 OYWVYNMFISEQTQ-JOCHJYFZSA-N 436.537 4.884 0 50 IJAA CCOC(=O)c1c(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc2c1CCCC2 12413861 SAXXZXDOGDCOQK-UHFFFAOYSA-N 440.609 4.697 0 50 IJAA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCc2c[nH]c3ccccc23)c(C)c1C 12451460 YSIXEHFJYSJMHA-DEOSSOPVSA-N 445.607 4.754 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cn(CC)nc2C)CC1 12464085 XLJPFMJQGPVGGC-UHFFFAOYSA-N 437.506 4.618 0 50 IJAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccc(F)cc1 14991527 FPMDTMKRSGGYST-UHFFFAOYSA-N 449.551 4.859 0 50 IJAA CC1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 15685012 YTTCDFFXRKVILT-UHFFFAOYSA-N 448.588 4.954 0 50 IJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Cc4ccc(F)cc4)cc3)nn2)c(C)c1C 67604031 FXGDPIKSGDQTTR-UHFFFAOYSA-N 430.487 4.651 0 50 IJAA Cc1cc(=O)c(C(=O)N2C[C@H]3CC[C@H]2C3)c2n1-c1ccccc1S[C@@H](c1ccccn1)C2 104359747 VEUFABIDVCQFAF-LLJLJFOGSA-N 443.572 4.555 0 50 IJAA Cc1nc(-c2c[nH]c(C(=O)N3CCC(C(=O)c4c(F)cc(F)cc4F)CC3)c2)cs1 170626997 AFNHZVJXPDNNAL-UHFFFAOYSA-N 433.455 4.599 0 50 IJAA COc1ccc([C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc1 253471207 NUCPLOKRQYXCAE-GOSISDBHSA-N 447.409 4.842 0 50 IJAA Cc1nc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)nn1-c1ccc(OC(F)F)cc1 368013263 UBJHJFSKUVHHJC-UHFFFAOYSA-N 448.429 4.660 0 50 IJAA C[C@@H](Cc1cccc(O)c1)NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 427630044 QGUZKJSALOEAEN-GAJHUEQPSA-N 436.939 4.654 0 50 IJAA COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cc(-c2ccc3c(c2)CCO3)on1 1875338495 ZIOAVUJDNZGBFV-UHFFFAOYSA-N 433.247 4.622 0 50 IJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1 1010555 KAPJTFPTGPEAIO-UHFFFAOYSA-N 446.503 4.952 0 50 IJAA CC(C)CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1 1175666 YPPGHEIHPSWNNE-UHFFFAOYSA-N 430.460 4.970 0 50 IJAA Cc1oc2ccc(NS(=O)(=O)c3cccs3)cc2c1C(=O)OCc1ccccc1 8857557 JKHKRYNYIRSOTL-UHFFFAOYSA-N 427.503 4.961 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(Cc2ccc(Cl)cc2)N1 11813739 XXCVVYOOZYWQBF-ZJSXRUAMSA-N 428.935 4.814 0 50 IJAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)Cc2ccc4ccccc4c2)C3)n1 11977133 NGNOERGQNMNRPB-OAQYLSRUSA-N 441.506 4.715 0 50 IJAA COc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1OC 13124634 JFUSFBAGOHIRKT-YWZLYKJASA-N 431.558 4.763 0 50 IJAA O=C(Cn1nc(C(F)F)c(Br)c1C1CC1)NCC12CC3CC(CC(C3)C1)C2 13960073 DGYRBXLSHAQJGX-UHFFFAOYSA-N 442.348 4.793 0 50 IJAA CCC(CC)C(=O)N(Cc1cc2ccc(OC)cc2nc1N1CCCC1)C[C@H]1CCCO1 14987669 LKVOGUWWFLBFAH-HSZRJFAPSA-N 439.600 4.787 0 50 IJAA CC1(C)C[C@H](NCc2cc3ccc(F)cc3n(CCSc3ccccc3)c2=O)CCO1 14987842 CPDVWKUZAOMSSF-OAQYLSRUSA-N 440.584 4.980 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NC2CCCC2)C1 17099170 GERHSNOVXWGPHM-CQSZACIVSA-N 434.602 4.765 0 50 IJAA COCCN(Cc1[nH]c2ccccc2c1C)CC1CCN(Cc2ccccc2OC)CC1 20541420 LPYWMDHZRZQODR-UHFFFAOYSA-N 435.612 4.846 0 50 IJAA CC(C)(C)OCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 96308760 JHVAEFIVCBTPPD-QFIPXVFZSA-N 425.525 4.964 0 50 IJAA O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 245283697 OHJLMKRQNCYJPF-HAQNSBGRSA-N 427.353 4.667 0 50 IJAA CN(C(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21 252517914 UYIBGGCMDOVCRF-UXLLHSPISA-N 444.767 4.737 0 50 IJAA CCOc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1 263588007 NWDIRJROXYWUGE-LJQANCHMSA-N 433.508 4.873 0 50 IJAA CCc1ccc(C(=O)N2CCN(C(=O)NCc3cccc(-c4ccc(C)cc4)c3)CC2)cc1 1478216483 BMIYXJSMNASFCI-UHFFFAOYSA-N 441.575 4.892 0 50 IJAA O=C(NC[C@H](O)c1cccc(OCc2ccccc2)c1)NC[C@H]1[C@H]2c3ccccc3CC[C@H]21 2325872727 KWUXPIXMZVDVBS-XUJYPJAKSA-N 442.559 4.574 0 50 IJAA O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 798560 SRJRRQHXELJALB-UHFFFAOYSA-N 442.515 4.616 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)sc(C)c1C 951152 SGBTWFUOAPLRBE-UHFFFAOYSA-N 448.500 4.595 0 50 IJAA COc1ccc(O[C@@H]2C(=O)N(c3ccc(C)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 1148002 PEIZQMVJGVIQOG-RPBOFIJWSA-N 433.504 4.865 0 50 IJAA Cn1c(=O)c2c(c3ccccc31)OC(=O)C[C@H]2c1ccc(OCc2ccccc2F)cc1 1432645 OLZFEJLOPCBHDP-FQEVSTJZSA-N 429.447 4.698 0 50 IJAA O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 1452069 UNHDSSDXDSLYJV-UHFFFAOYSA-N 441.578 4.627 0 50 IJAA CC[C@@H](NC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)c1ccncc1 11937050 MOJWJAYXZPUOCK-HSZRJFAPSA-N 426.520 4.923 0 50 IJAA CCN(Cc1ccccc1)C(=O)c1cc(-c2cc(Cl)ccc2OC)cc(-n2cnnn2)c1 12218477 TYCHHZKFHLFIHI-UHFFFAOYSA-N 447.926 4.654 0 50 IJAA Cc1cccc(Cn2c(=O)c(CN(C)C[C@H](O)c3ccccc3)cc3ccc(C)cc32)c1 12455602 MQYRDESLVXFDJK-MHZLTWQESA-N 426.560 4.832 0 50 IJAA C1=C[C@@H]2Oc3ccccc3[C@H]([Si](c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C=C1 169817381 VPQHURQDZVTRFE-DEDOGFMKSA-N 442.634 4.983 0 50 IJAA Cc1cnc(CSc2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3o2)o1 170640012 NXVLKMJBJCCRIM-UHFFFAOYSA-N 435.914 4.871 0 50 IJAA CCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 245227674 SHYRRKJDDPPDAL-RGYORQFESA-N 435.998 4.779 0 50 IJAA Cn1c(-c2ccc(Br)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N 334157606 RTIBLNGYGZWWQP-UHFFFAOYSA-N 439.140 4.925 0 50 IJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccccc3)C2)cc1OC 408525642 NASWNYJXJOPDDR-OAQYLSRUSA-N 436.533 4.552 0 50 IJAA O=C(O)c1ccc(-c2nc3ccc(Cl)cn3c2-c2c(O)oc3ccccc3c2=O)cc1 888089262 RDFXVOLKWZBDSS-UHFFFAOYSA-N 432.819 4.832 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cnn(C(C)C)c3)C2=C1O 888090430 YGHMJTJCNQDBAV-QFIPXVFZSA-N 431.540 4.924 0 50 IJAA CCOc1cc(/C=C\C(N)=O)cc(Br)c1OCc1c(F)cccc1Cl 1772491474 GFRYYSQABQVIOB-SREVYHEPSA-N 428.685 4.718 0 50 IJAA CSc1ccccc1[C@H](C)NC(=O)N=c1[nH]nc(-c2cccc(Br)c2)s1 1875329004 XIWNXKFCPJFTEJ-NSHDSACASA-N 449.399 4.994 0 50 IJAA O=c1c2ccccc2nc(SCc2ccc(F)cc2)n1C[C@H]1COc2ccccc2O1 1131265 APGRWLUIJNVXEY-SFHVURJKSA-N 434.492 4.668 0 50 IJAA Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 1133673 WRPPPEFNVQNNKJ-LJQANCHMSA-N 438.549 4.889 0 50 IJAA COc1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(OC)cc1Cl 1138581 PRPHQJIHHGIHDT-MXXWWZHRSA-N 445.902 4.754 0 50 IJAA CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(Cl)ccc1Cl 1163509 ZYGIITUTVHDZCZ-UHFFFAOYSA-N 440.348 4.619 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 1165769 MHXQUPJZGNZFDR-UHFFFAOYSA-N 441.380 4.956 0 50 IJAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 1174691 CBVJUCFTXLEJBC-UHFFFAOYSA-N 432.505 4.804 0 50 IJAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C)Cc3ccco3)c2n1Cc1ccccc1 12056806 CAGNLTYQXCXGFG-UHFFFAOYSA-N 444.535 4.853 0 50 IJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)CSc2ccccc2)CC3)cc1Cl 15066892 QVALSCFPCHBQPF-SFHVURJKSA-N 444.984 4.708 0 50 IJAA CCOC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Cl)c1 15768511 RLBXAOMBZAZBNR-XSFVSMFZSA-N 438.867 4.519 0 50 IJAA CCOC(=O)c1sc(NC(=S)N2c3ccccc3C[C@@H]2C)c(C(=O)OCC)c1C 16346704 STWHNILLLBIMFJ-LBPRGKRZSA-N 432.567 4.558 0 50 IJAA C[C@H](CN(C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)c1ccccc1 20600793 LNSLGMLKPKSAQM-QGZVFWFLSA-N 431.005 4.631 0 50 IJAA Cc1nc(CC(=O)N2CCC[C@@H]3CN(Cc4cc5ccccc5s4)CC[C@@H]32)cs1 20917098 YEEXTXLSGUBGMP-NQIIRXRSSA-N 425.623 4.722 0 50 IJAA COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 135756104 AQPFGMRILAIOMH-UOVPBQLFSA-N 427.522 4.504 0 50 IJAA Cc1nc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c(-c2ccccc2)s1 483754667 IBENMZIQDATOBH-HXUWFJFHSA-N 433.577 4.837 0 50 IJAA CN(CCN(Cc1ccccc1)C(=O)N[C@@H]1CCc2cc(O)ccc2C1)Cc1ccccc1 1469997617 OMPMUZXEFDLNCB-AREMUKBSSA-N 443.591 4.593 0 50 IJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cc(C)nc(-c3ccncc3)n2)cc1 1875257739 HRUYZCRUJGDNNQ-UHFFFAOYSA-N 446.532 4.855 0 50 IJAA Fc1ccccc1Cn1nc(Cc2cccnc2)nc1-c1cccc(OC[C@H]2CCCO2)c1 1875348920 HHCOFJOBPAGIGE-HSZRJFAPSA-N 444.510 4.676 0 50 IJAA COc1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)c2ccc(Cl)cc2)cc1 624275 BKJCFCAARJYKCW-BZZOAKBMSA-N 436.920 4.989 0 50 IJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cccc(Cl)c2)o1 629443 TZVHMNCOKQYGJE-UHFFFAOYSA-N 429.900 4.961 0 50 IJAA COC(=O)c1sc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)nc1C 1068305 CEHLAIMXLWOMIX-UHFFFAOYSA-N 432.505 4.717 0 50 IJAA CC[C@@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC 1162168 OISQXUYJFABFSY-VVBXCHJUSA-N 445.313 4.732 0 50 IJAA CCOCN(C(=O)CSc1nc2cc(OCC)ccc2[nH]1)c1c(C)cccc1CC 2689292 RMPUBUALMYUVOF-UHFFFAOYSA-N 427.570 4.952 0 50 IJAA C[C@@H]1CCc2c(sc3ncn4nc(-c5c(Cl)c(C(F)(F)F)nn5C)nc4c23)C1 2788879 JQBYHCUDPZYISU-SSDOTTSWSA-N 426.855 4.537 0 50 IJAA COc1ccccc1N[C@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)c(C)c1 2818532 LXUJDADLQDAZRI-HSZRJFAPSA-N 445.515 4.792 0 50 IJAA O=C1C[C@@H](N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 8670539 VMFABBZIIJAPEI-GOSISDBHSA-N 444.318 4.646 0 50 IJAA CCCSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccc(Br)cc1-2 9557715 JTALNYWDLLBEKD-INIZCTEOSA-N 430.331 4.701 0 50 IJAA O=C1CC[C@](CCC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(Cc2ccc3ccccc3c2)N1 11910339 KEGDKHMCCJZPNC-CUBQBAPOSA-N 444.550 4.967 0 50 IJAA CSc1cccc(CN2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1 12076055 RGCPGIWVLDJYED-UHFFFAOYSA-N 426.582 4.811 0 50 IJAA O=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C(=O)[C@H](c2ccccc2)C2CCCC2)C1 12244657 VMGMSEFUCXAXLE-UBFVSLLYSA-N 431.580 4.509 0 50 IJAA COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)[C@H]1CCOC(C)(C)C1)C2 12281326 LIHIPZIWAOFOFN-KRWDZBQOSA-N 429.944 4.942 0 50 IJAA O=C(c1nc2sccn2c1CN1CCC(c2ccncc2)CC1)N1CCCCCCC1 12447044 HMQCACGTKLEJFK-UHFFFAOYSA-N 437.613 4.577 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(C(=O)O)cc2)cc1 12731782 ZLUGVWADQQLGMY-WJDWOHSUSA-N 439.471 4.898 0 50 IJAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cc1ccsc1)C2 14971988 XFGNRFGGVDDOBB-UHFFFAOYSA-N 436.558 4.997 0 50 IJAA Cc1ccc2nc(C)cc(C(=O)N3CCC[C@@H]4CN(C(=O)c5ccc(F)cc5)CC[C@@H]43)c2c1 14995375 WQQJSYKQMYQZII-NLFFAJNJSA-N 445.538 4.758 0 50 IJAA COc1ccc(OC)c(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1 15007208 YCCHYQPNBHGXLU-IBGZPJMESA-N 438.597 4.504 0 50 IJAA COc1cc(/C=C2\SC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C 15800328 ZCFWJEDZVYLQFZ-WQRHYEAKSA-N 433.913 4.747 0 50 IJAA CCc1cc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)cs1 19648105 ZEUMSUKOGNTRSR-UHFFFAOYSA-N 448.643 4.736 0 50 IJAA O=C(c1nc2sccn2c1CN1CC[C@@H](c2ccccc2Cl)C1)N1CCCCC1 19838625 SBRZOABCDOZADF-MRXNPFEDSA-N 428.989 4.665 0 50 IJAA COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C3)[nH]n2)cc1 169753948 GZAQPAJGFGVQCD-SFHVURJKSA-N 444.457 4.503 0 50 IJAA C[C@H]1CN(c2ccc(NC(=O)N(C[C@@H](O)c3ccccc3)CC(C)(C)C)cc2)C[C@@H](C)O1 229413737 XEMRTSPOVFHAJK-JXALWOEJSA-N 439.600 4.914 0 50 IJAA O=C1c2cc(Cl)ccc2N[C@H](c2ccc(OCCN3CCCC3)cc2)N1CC1CC1 888096168 VXTTVTOADDZLMN-QHCPKHFHSA-N 425.960 4.791 0 50 IJAA O=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)N[C@H]1C[C@H]1c1c(F)cccc1Cl 1875260068 HIXVRJQWEYMJTL-ABAIWWIYSA-N 439.800 4.756 0 50 IJAA Cc1ccc2nc(C(=O)N3CCC4(CC3)CC(NC(=O)c3cccc(C)c3C)C4)ccc2c1 1875326779 JPQWMLGHTAYMLQ-UHFFFAOYSA-N 441.575 4.975 0 50 IJAA CC[C@H]1CC[C@H](C(=O)N[C@@H]2CN(c3nc(CC(C)C)ccc3C(=O)OC)CC[C@@H]2C)CC1 1875336574 HKULUZIAPSXFJW-IHFIDZABSA-N 443.632 4.614 0 50 IJAA CCOC(=O)c1csc(N(C(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)C2CC2)n1 2325826986 RFBADLSICAHPID-UHFFFAOYSA-N 432.505 4.672 0 50 IJAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3N2)c1 884182 NYAPBWFNFGQALT-SJORKVTESA-N 436.459 4.544 0 50 IJAA CC1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1 1063301 INRAVQMIJIQHNX-UHFFFAOYSA-N 432.387 4.812 0 50 IJAA CCOC(=O)c1sc(NC(=S)N[C@@H]2CCCc3ccccc32)c(C(=O)OCC)c1C 1121393 YHOXPWNCPVSZGO-MRXNPFEDSA-N 446.594 4.774 0 50 IJAA Cc1cccc(NC(=O)CSc2nnc(SCC(=O)Nc3cccc(C)c3)s2)c1 2805574 LGZUVWLTRPAGJO-UHFFFAOYSA-N 444.607 4.617 0 50 IJAA Cc1cc(OCC(=O)N2CCc3ccccc3C2)c2c(-c3ccccc3)cc(=O)oc2c1 2841657 HTHVWGZSENOAKF-UHFFFAOYSA-N 425.484 4.732 0 50 IJAA COc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1 2884652 CCZDRDLZUXCBPH-UHFFFAOYSA-N 428.872 4.990 0 50 IJAA CC(C)c1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc(F)cc2)cc1 8673774 FZJLGLQYAFELDU-UHFFFAOYSA-N 440.500 4.650 0 50 IJAA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)NC1=S 9295970 COCWXFHOWIBNIU-SXGWCWSVSA-N 437.348 4.659 0 50 IJAA C/C(=C\c1ccccc1)CN(C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 11783909 LNUFMSBICYVURL-NBVRZTHBSA-N 443.016 4.931 0 50 IJAA CCOCCCNC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 12053012 MOFNDHMCFSTWBN-UHFFFAOYSA-N 434.540 4.560 0 50 IJAA COc1cc(CNC(C)(C)C)cc(I)c1OCc1ccccc1 12381484 HPKGLRBRJXXYAO-UHFFFAOYSA-N 425.310 4.767 0 50 IJAA CN(CCc1ccccn1)Cc1ccc(OC[C@@H]2CCCN(C(=O)C3CCCCC3)C2)cc1 14996842 RKQDYHKGJJSOCU-XMMPIXPASA-N 449.639 4.954 0 50 IJAA Cc1nc(CC(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)cs1 23380235 DBKPFYBSFXWMKX-UHFFFAOYSA-N 448.636 4.638 0 50 IJAA O=C(Nc1cccc(Br)c1)c1cc(Br)cc(Br)c1O 40938024 KRPWMNFBRGKOFE-UHFFFAOYSA-N 449.924 4.932 0 50 IJAA COc1cc([C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1OCC(=O)O 380909487 KDQRBFTYTFZCDT-INIZCTEOSA-N 447.487 4.758 0 50 IJAA COc1ccc([C@@H]2[C@@H](c3nc(C4CC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 749907332 XGOIYULESGGNTA-WMZHIEFXSA-N 433.508 4.925 0 50 IJAA CN(Cc1cc(Cl)cc(Cl)c1)C(=O)C(=O)N1CCC[C@H]1c1cc(F)ccc1F 2325818498 GDHHFGLFMOVLDA-SFHVURJKSA-N 427.278 4.594 0 50 IJAA Cc1nccc(-c2cccc(NS(=O)(=O)c3cnc(-c4ccc(F)cc4)s3)c2)n1 2325879382 STMUVGHBJMDORB-UHFFFAOYSA-N 426.498 4.515 0 50 IJAA Cc1nnc2sc(-c3cccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 1067121 NUOKAHQXSMUEOS-SNVBAGLBSA-N 448.335 4.874 0 50 IJAA CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 1147114 KPKBOJSPSLKAKH-CXUHLZMHSA-N 426.582 4.811 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2ccc(OC)cc2)c1C 2758221 RGDFLNYTVZEXNI-UHFFFAOYSA-N 438.505 4.746 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CCc2ccco2)O3)c1 12454036 XCVWDHDMNOJDJL-IBGZPJMESA-N 441.911 4.670 0 50 IJAA CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3ccc(OC)c4ccccc34)CC2)C1=O 14753416 IFPPNKDFEUTKOV-UHFFFAOYSA-N 437.584 4.513 0 50 IJAA CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1 14958194 VYZZCIMXMREIOD-SXOMAYOGSA-N 436.571 4.624 0 50 IJAA COC(=O)c1ccc(CN2CCOc3c(cc(-c4ccc(OC)cc4)cc3OC)C2)cc1 15005177 JFOQYJRJOZMOHD-UHFFFAOYSA-N 433.504 4.552 0 50 IJAA CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)c(C)n1 15064219 DZXMYLSVWOZZLY-UHFFFAOYSA-N 432.568 4.738 0 50 IJAA C[C@H](Cc1cccnc1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 19836228 OEOGTMTXLSTSFR-GOSISDBHSA-N 439.991 4.510 0 50 IJAA Cc1cccc(C)c1-n1nnnc1[C@]1(N2CCN(c3ccccc3)CC2)CCCC[C@H]1C 55525174 CNKKXHSLIOKGMY-GJZUVCINSA-N 430.600 4.507 0 50 IJAA Cc1ccc(-c2cc(-c3nc(-c4cnc5cnccn45)no3)c3cnn(C(C)C)c3n2)cc1 445639898 KUMMKZFNTARRQM-UHFFFAOYSA-N 436.479 4.747 0 50 IJAA CN1C(=O)C[C@H](C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 1875257958 IYWMQZUTAVTQBE-WCYRKSIYSA-N 437.543 4.636 0 50 IJAA NC[C@@H](CC(=O)Nc1ccc(Oc2ccncc2)cc1)c1ccc(Br)s1 2325861603 VBFAVLXKBUBONS-CYBMUJFWSA-N 432.343 4.769 0 50 IJAA CCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc24)CC3)cc1 709237 OAVMWJUDOSWMOO-QHCPKHFHSA-N 425.575 4.773 0 50 IJAA CCOc1ccc(NC(=O)c2cc(Br)ccc2I)cc1 1084954 CPJKSZHJFAMYOF-UHFFFAOYSA-N 446.082 4.705 0 50 IJAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F 1124712 NOSASNJEPORHCJ-UHFFFAOYSA-N 447.276 4.912 0 50 IJAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)cc3n2)cc1 1179675 DJMZYOGNBDXSME-UHFFFAOYSA-N 445.548 4.563 0 50 IJAA CCCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccncc1 2837588 CQLPZLSRLLKXAU-UHFFFAOYSA-N 446.374 4.552 0 50 IJAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)c1ccccc1 2931967 IHPIQHRSMZKEMV-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)c1 2984071 CXOIRHMCQNJOSI-UHFFFAOYSA-N 445.548 4.645 0 50 IJAA Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1 6578049 HFELIFKFIXKQST-UHFFFAOYSA-N 449.555 4.683 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2c(C)[nH]c(C(C)=O)c2C)CC1 12597156 DGPQNRMINRBMQW-UHFFFAOYSA-N 438.568 4.643 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)Cc1ccccc1 12726620 MAGOBWOYJDTZFP-MRXNPFEDSA-N 437.565 4.639 0 50 IJAA CC[C@H](C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 19642738 BHKYXJZGXBVITE-XEGUGMAKSA-N 445.283 4.834 0 50 IJAA O=C(NC[C@]1(Cc2ccc(F)cc2)CCC[C@@H]1O)Nc1ccc(OCC(F)(F)F)cc1 1475931074 JMZPQAPQQVZFBF-PZJWPPBQSA-N 440.437 4.662 0 50 IJAA O=C(N[C@H](CNC(=O)[C@@H]1CC12CC2)c1ccc2ccccc2c1)c1cncc2ccccc12 1875361600 WLFXQHPVNZUUEJ-LOSJGSFVSA-N 435.527 4.775 0 50 IJAA O=C(NC[C@@H]1OCCc2ccccc21)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325728440 QNDISNRYYWIRJS-QFIPXVFZSA-N 425.488 4.811 0 50 IJAA NC(=O)CSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 797615 ZLRAROCWLTWUHV-UHFFFAOYSA-N 437.609 4.751 0 50 IJAA biogenic CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 8690965 XLEHMRMUGHKKKQ-QGZVFWFLSA-N 449.503 4.797 0 50 IJAA CCOC(=O)N1CCC(n2c(SCc3ccccc3F)nc3ccccc3c2=O)CC1 9473353 DKNPQSLKPMLPJA-UHFFFAOYSA-N 441.528 4.621 0 50 IJAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2c(F)ccc(F)c2F)CC1 11767376 HBGGRVVOLYSKJX-UHFFFAOYSA-N 442.485 4.709 0 50 IJAA O=C(CC[C@@H]1CCCN(C/C=C/c2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 12049332 MJOAHUVHSWDYQJ-PPJFHAJBSA-N 431.624 4.536 0 50 IJAA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)c3cc4ccccc4s3)C2)cc1OC 12052522 JJHFGPTWPLFKFF-HXUWFJFHSA-N 438.593 4.698 0 50 IJAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccc(-c4ccccc4)cc3)CC2)O1)c1ccco1 14880852 OCDMKSZVMQEGGB-DEOSSOPVSA-N 430.548 4.890 0 50 IJAA c1ccc(-n2ncc3c(N4CCN(C5c6ccccc6-c6ccccc65)CC4)ncnc32)cc1 19313182 FQIYYSZTCOPQRZ-UHFFFAOYSA-N 444.542 4.708 0 50 IJAA O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)c1ccc(Br)cc1 101034419 CMCWEFUSUQTTGL-PZBISTMVSA-N 441.321 4.720 0 50 IJAA O=C(NCCO)c1ccc(NCc2ccc(-c3cccc(Br)c3)s2)cc1 225642270 WKIZEWAFQMKUKP-UHFFFAOYSA-N 431.355 4.512 0 50 IJAA O=C(CCc1cccc2cnccc12)N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1 1875352325 BMUXXXAAOTUOGT-OAQYLSRUSA-N 427.470 4.577 0 50 IJAA C[C@H](NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1)c1ccccc1 1125434 VDKJVNCBSUABFX-IBGZPJMESA-N 428.561 4.963 0 50 IJAA CCOc1ccc(C(=O)N2Cc3cc(OC)c(OC)cc3C3(CCCC3)C2)cc1OC 2867440 HTSGVSFAIHWMQA-UHFFFAOYSA-N 425.525 4.579 0 50 IJAA CSc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1 9235573 UMCLZUOYJCIUFS-UHFFFAOYSA-N 433.558 4.838 0 50 IJAA C[C@]12C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 9371720 AILZYYFTVCEUHR-CIFGUPKKSA-N 443.886 4.825 0 50 IJAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)cc1OC 9559780 WSPNAICHWIFJEH-LJQANCHMSA-N 433.504 4.653 0 50 IJAA COc1ccccc1CNC1CCN(c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)CC1 11786700 ALBJNGRZELPJRD-NRFANRHFSA-N 443.591 4.945 0 50 IJAA O=C(Nc1ccccc1)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCCC2 17102464 AZBIFZWXRDSIOE-SJORKVTESA-N 438.549 4.875 0 50 IJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O 19634361 BPRXXFLTPKUBSG-YEYPGUGLSA-N 441.549 4.591 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 19643609 KYMHDGJYIQGKJF-IAGOWNOFSA-N 445.537 4.738 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)Nc2ccccc2)C1 239203459 SKHQUMWPLOVAFG-HYVNUMGLSA-N 438.549 4.731 0 50 IJAA C[C@H](CC(=O)NCc1cccc(OC(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1 241124251 JGRVPHOYMHYVLY-OAHLLOKOSA-N 426.504 4.578 0 50 IJAA O=C(Nc1ccccc1CS(=O)(=O)c1ccccc1)Nc1c[nH]nc1-c1ccccc1 492224255 MPPXAYDWKRGVNR-UHFFFAOYSA-N 432.505 4.695 0 50 IJAA CC(C)(C(=O)N[C@@H]1CC[C@H](NC(=O)c2cc3ccccc3o2)C1)c1cccc(Cl)c1F 2325839430 SUQFQQRNCSLLMS-JKSUJKDBSA-N 442.918 4.970 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc2F)cc1 1185133 YRJBILGANPCNBJ-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)c(Br)c1 2835449 BUNHPJUDROCFNA-UHFFFAOYSA-N 438.734 4.807 0 50 IJAA CCOc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)c(OC)c2)cc(OCC)c1OCC 10038213 RQAIRSKVJAQQNA-UHFFFAOYSA-N 444.528 4.738 0 50 IJAA c1ccc(Cn2cc(CN3CCc4sccc4C3)c(-c3ccc4c(c3)OCO4)n2)cc1 12580113 FXRLTJVYDMMDBO-UHFFFAOYSA-N 429.545 4.947 0 50 IJAA O=C(NC1c2ccccc2-c2ccccc21)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 12596320 HGRRVYHRILXLRH-SFHVURJKSA-N 430.935 4.965 0 50 IJAA Cc1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Br)c1 15722679 CISOXYPQYWBNJY-CPNJWEJPSA-N 425.282 4.760 0 50 IJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2Cl)c1 1128082 LKOAHRMYENGFMC-MRXNPFEDSA-N 428.941 4.940 0 50 IJAA CC(C)C(=O)Nc1cccc(NC(=O)c2cc(I)ccc2Cl)c1 1165451 VUKFPTUHAHALSP-UHFFFAOYSA-N 442.684 4.791 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)cc3n2)cc1 1204040 NKYPVBPGRADVGH-UHFFFAOYSA-N 448.351 4.954 0 50 IJAA Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(C)c2c1 2843530 SXDNGWITTFABRO-UHFFFAOYSA-N 427.507 4.559 0 50 IJAA O=C(NCCC1=CCCCC1)c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1 8614885 YKSDSKDHIZYXQI-UHFFFAOYSA-N 445.548 4.668 0 50 IJAA COc1cc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)ccc1F 11932954 UJGIHKBTDAEVNK-UHFFFAOYSA-N 426.532 4.504 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)Cc2sc(C)nc2C)CC1 12386214 RPTMBPUVYIXJEF-UHFFFAOYSA-N 443.657 4.708 0 50 IJAA Cc1noc(C)c1Cc1ccc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)o1 13640993 KSSADDXNODDLPX-UHFFFAOYSA-N 448.350 4.740 0 50 IJAA COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1Cl 16310530 KEIVREZSUXWOHA-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C)c(C)c3)c2C(N)=O)[C@@H](C(=O)O)C1 19632131 JOSFSPPYPYFXJQ-MSOLQXFVSA-N 440.565 4.825 0 50 IJAA CC(C)OCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772746 HJIJHRZJVVFYNN-DEOSSOPVSA-N 434.580 4.670 0 50 IJAA O=S(=O)(c1cnc2ccccc2c1Cl)N1CCC(c2c[nH]c3ccccc23)CC1 170603706 VAAUWCFXVXQVPO-UHFFFAOYSA-N 425.941 4.938 0 50 IJAA O=C(Cc1ccc2ccccc2c1)NC[C@H]1c2ccccc2CCN1CCOCC1CC1 1776003336 JYDKBMRDTSFTSO-MHZLTWQESA-N 428.576 4.525 0 50 IJAA Cc1ccc(C(=O)Nc2cccc(CN3CCC(Cc4ncc(C(=O)O)s4)CC3)c2)cc1 2325880132 VXHMLRSKONRHPA-UHFFFAOYSA-N 449.576 4.857 0 50 IJAA Cc1c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)c(-c2ccccc2)nn1-c1ccccc1 1012150 OEVVETSHFSRCLV-UHFFFAOYSA-N 442.544 4.749 0 50 IJAA CSc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 1121540 ZLXSOTQFAMGDND-UHFFFAOYSA-N 440.590 4.935 0 50 IJAA O=C(Nc1ccccn1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 1210925 LBXNRCYCNGIQRA-UHFFFAOYSA-N 443.528 4.729 0 50 IJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccccc1F 2921145 CTPQTRYDZJMMGW-UHFFFAOYSA-N 443.902 4.973 0 50 IJAA C[C@@H](CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1)c1ccccc1 11753505 SWJFSHYCWPVQNZ-NRFANRHFSA-N 429.564 4.659 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2ccc3nsnc3c2)C1 12074117 MTNBVOZYQAWOBU-HNNXBMFYSA-N 444.988 4.984 0 50 IJAA C[C@H](Cc1cccs1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12298946 HLWJLPOTOMCZKV-LJQANCHMSA-N 435.593 4.548 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)[C@@H](C)c2ccccc2)CC1 12752567 AOMUPYCXUITTBX-SFHVURJKSA-N 447.539 4.503 0 50 IJAA O=C(COc1ccccc1Cl)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1 13388677 LKJBZFYLZBVJGM-UHFFFAOYSA-N 441.823 4.546 0 50 IJAA CCn1cc(-c2nnc(SCC(=O)Nc3cc(C)c(OC)cc3C)n2C)c2ccccc21 14135756 NULNPGDLGXCRSU-UHFFFAOYSA-N 449.580 4.813 0 50 IJAA COc1ccc(OC)c(-c2nc(CN(CCO)CC34CC5CC(CC(C5)C3)C4)c(C)o2)c1 15063036 DQVAKSNGBDSEDM-UHFFFAOYSA-N 440.584 4.678 0 50 IJAA Cc1nn(C)c(Cl)c1CN(C)C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 15072837 HHSNDCBPNGIBMZ-SFHVURJKSA-N 442.957 4.787 0 50 IJAA FC(F)(F)c1ccccc1CNCc1cc2cc3c(cc2nc1N1CCCC1)OCO3 19112212 MJFXGSKZJYSHTA-UHFFFAOYSA-N 429.442 4.872 0 50 IJAA CCn1cc([C@H](C)NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C)n1 19636148 LXLQZSJWHJYDKG-INIZCTEOSA-N 442.519 4.689 0 50 IJAA CC(C)NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 35897796 YPGFTJHFUXAJDQ-OAGGEKHMSA-N 448.629 4.867 0 50 IJAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 100293071 SATUNPTUJFOSJI-FATVKVNYSA-N 437.495 4.855 0 50 IJAA O=C(Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2)C(Cl)(Cl)Cl 100819957 OJUMUZPZZIYLTQ-HNNXBMFYSA-N 434.714 4.643 0 50 IJAA Cc1ccc(-c2nc(C(=O)Nc3nc(-c4ccccc4)cs3)c(N3CCOCC3)o2)cc1 1775975767 LBQCOUPEESKLKG-UHFFFAOYSA-N 446.532 4.862 0 50 IJAA COC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 1180773 LABUOAXEJGXPDP-UHFFFAOYSA-N 443.322 4.516 0 50 IJAA Cc1cc(OCC(=O)Nc2ccc(I)cc2Cl)ccc1Cl 1218348 LZQPHQFZVPKODM-UHFFFAOYSA-N 436.076 4.924 0 50 IJAA CCC(CC)CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)Cc1cccs1)[C@@H]2OC 12039726 WIQQJXJDHDGLRL-RPBOFIJWSA-N 440.653 4.947 0 50 IJAA CCc1nc(C)c(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)[nH]1 12317471 LKVRYXSFVFMXAS-RUZDIDTESA-N 430.552 4.927 0 50 IJAA O=C(CC[C@@]1(Cc2ccco2)CCC(=O)N1)NCCC(c1ccccc1)c1ccccc1 14970523 IBKSCUIRYMTTCB-MHZLTWQESA-N 430.548 4.590 0 50 IJAA Cc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c(C)c1 169758512 CMLWARIVHDFUPI-GOSISDBHSA-N 441.413 4.902 0 50 IJAA Cc1c(C(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)oc2cc(Br)ccc12 334162513 OXDPCOKYFILABY-UHFFFAOYSA-N 444.253 4.752 0 50 IJAA CC(=O)Nc1cccc(O[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1857800316 VYEBCAKUWSUDNF-INIZCTEOSA-N 436.122 4.804 0 50 IJAA O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)[C@@H]1CCCN(C(=O)c2ccco2)C1 1875260520 CMLKHGPGECIHPU-QGZVFWFLSA-N 440.446 4.519 0 50 IJAA Cc1cc(NC(=O)C[C@H](CN)c2ccc(Br)s2)ccc1-c1ccncc1 2325862173 LTJZBZIFMIAACU-OAHLLOKOSA-N 430.371 4.952 0 50 IJAA O=C(NC1CCCC1)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 978123 YBLNVZQZUJKZLE-UHFFFAOYSA-N 434.849 4.840 0 50 IJAA CCCC(=O)Nc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)s1 1112929 ZQLBPTHHOCRBCO-UHFFFAOYSA-N 428.539 4.800 0 50 IJAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 1115226 SZVLKDZYFGIDPA-UHFFFAOYSA-N 439.566 4.526 0 50 IJAA CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 2853980 BBOJZLBVQLKKFR-UHFFFAOYSA-N 439.562 4.807 0 50 IJAA CCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)c1 2991364 GMNXULAYHKZDJB-UHFFFAOYSA-N 433.533 4.855 0 50 IJAA CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3nc(C)ncc3-c3cccc(C)c3)C2)cc1 11982085 NPQGIFRKYPGBIO-JOCHJYFZSA-N 428.536 4.739 0 50 IJAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)NCC1(c2ccccc2)CCCC1 12386245 YLSCNZCPPWEHFS-UHFFFAOYSA-N 442.563 4.897 0 50 IJAA CCc1cccc(CC)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 14135634 NBJPZLGSJWWZLI-UHFFFAOYSA-N 446.588 4.913 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3c(C)noc3C)C2)cc1Cl 15071757 OVTBFJUKKLAAFQ-QGZVFWFLSA-N 447.963 4.544 0 50 IJAA O=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3)c1csc2c1CCCC2 17097686 QIGRDDRJMAEVDR-UHFFFAOYSA-N 431.608 4.714 0 50 IJAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)c1 20450036 JRXPVUBGQAVOFC-NRFANRHFSA-N 429.520 4.551 0 50 IJAA COc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1O 253407225 JQWMRLUPJRPTND-GOSISDBHSA-N 428.440 4.924 0 50 IJAA biogenic COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1O 888089010 CEZNHSDYHMHXAP-HSZRJFAPSA-N 445.519 4.861 0 50 IJAA CCN(C)[C@H](C)c1nc(C2CCOCC2)nn1-c1cc(C)c2ccc(SC)cc2n1 1875247393 UTMFNCLEMMOGIY-MRXNPFEDSA-N 425.602 4.753 0 50 IJAA COc1ccc([C@H](Nc2ncnc3c2cnn3C(C)(C)C)c2ccc3c(c2)CCO3)cc1 1875260748 XIWKPAQYBHJJHX-QFIPXVFZSA-N 429.524 4.726 0 50 IJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(OC)c2)N2NC=NC2=N3)cc1 635924 FPQUAGOGEBQRCM-RPBOFIJWSA-N 438.487 4.508 0 50 IJAA CCOc1cc(NC(=O)c2cccc(OC)c2)c(OCC)cc1NC(=O)c1ccccc1 912352 GFSDPSSSOOIWEB-UHFFFAOYSA-N 434.492 4.997 0 50 IJAA COc1cc(Br)cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)oc12 1158870 IGCULZQONBAMRE-UHFFFAOYSA-N 442.187 4.835 0 50 IJAA biogenic O[C@@]1(c2ccc(OC(F)F)cc2)C[N+]2=C(CCCCC2)N1c1cccc(C(F)(F)F)c1 1744531 SXNDQAGYUGPGBT-OAQYLSRUSA-N 441.420 4.957 0 50 IJAA Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OCc3ccccc3)cc2)cc1 2762301 SFGGGPOCIWORKN-UHFFFAOYSA-N 431.488 4.719 0 50 IJAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)c1 2880219 LKOZPUNLHGUZNE-UHFFFAOYSA-N 434.924 4.534 0 50 IJAA COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1ccccc1F 8589968 RVWLKOOKBRJEKD-NRFANRHFSA-N 445.454 4.613 0 50 IJAA Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 11784885 CYISZISYKTXVKX-UHFFFAOYSA-N 431.414 4.570 0 50 IJAA O=C(NC1CCCC1)c1ccc(N2CCC(NCCc3c[nH]c4ccccc34)CC2)cc1 11790638 VHXZGMNQQWRYFG-UHFFFAOYSA-N 430.596 4.641 0 50 IJAA O=C(c1ccc2c3c(cccc13)CC2)[C@@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1 11839162 LNLYKGNKPBMBOW-HXUWFJFHSA-N 437.495 4.780 0 50 IJAA COc1cc(CNc2nc(C)c(-c3ccn(-c4cccc(F)c4)n3)s2)cc2c1OCO2 12080110 XYPCWYQMXGOSTC-UHFFFAOYSA-N 438.484 4.793 0 50 IJAA CCOc1ccccc1CN1CCC(CCC(=O)Nc2ccc(OC)cc2OC)CC1 12208040 VECRKWUABYMHRU-UHFFFAOYSA-N 426.557 4.733 0 50 IJAA O=C(/C=C/c1ccccc1Cl)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 12217545 UBNNWHLVOPXJIX-LCCNJJIFSA-N 436.943 4.813 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2cnn(-c3ccccc3)c2)CC1)N1CCCCC1 12456504 OTTOHNGBJICWCI-UHFFFAOYSA-N 444.579 4.542 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3cnc4ccccc4c3)C2)c(C)c1 12458186 VOGTZFPFURQEEG-LJQANCHMSA-N 431.536 4.823 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3C)cc2)cc1 13936361 QTVUJRRCCGSGRF-UHFFFAOYSA-N 427.551 4.613 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)CCC(F)(F)F)CC1 14975227 HQZJYUPYNAHIGC-OAQYLSRUSA-N 426.523 4.557 0 50 IJAA COc1cccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(F)cc3nc2N(C)C)c1 14995785 HDARHOCEZCHHLW-UHFFFAOYSA-N 433.483 4.884 0 50 IJAA Cc1cccc(CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)n1 15071072 LJKFNSJHBQWEKS-UHFFFAOYSA-N 427.976 4.759 0 50 IJAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1OC 19641312 SDIRNXQAYYDAMC-CVEARBPZSA-N 444.553 4.709 0 50 IJAA Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19800496 VDGFVSCKSJTPNU-UHFFFAOYSA-N 440.996 4.744 0 50 IJAA O=C([C@H]1C[C@H]1c1cccnc1)N(Cc1cccc(Br)c1)CC1(O)CCCCC1 170607642 KMGOHDMFTZAZMT-SFTDATJTSA-N 443.385 4.672 0 50 IJAA COc1ccccc1[C@H]1CC(c2ccccc2Cl)=NN1S(=O)(=O)c1ccccc1 170612675 UAIZJYHBUTWXSJ-OAQYLSRUSA-N 426.925 4.889 0 50 IJAA O=C(c1ccccc1)N1CCC(NC(=O)N2C[C@H](c3ccccc3)[C@H]3CCCC[C@@H]32)CC1 486781273 RPYCNXMHXHHQLJ-SDHSZQHLSA-N 431.580 4.659 0 50 IJAA O=C(O)[C@@H]1CS[C@H](c2ccccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241097 XBZXJVTXYARKQC-FCHUYYIVSA-N 432.501 4.531 0 50 IJAA O=C(NCC(F)(F)Oc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 1857783554 XUATWFSHYNIGSQ-UHFFFAOYSA-N 439.414 4.895 0 50 IJAA COc1cc(C)nc(N2CCC(C(C)(C)NC(=O)CC(C3CCC3)C3CCC3)CC2)n1 1875337797 GBDHZMIZZHPDPW-UHFFFAOYSA-N 428.621 4.511 0 50 IJAA CC(C)c1ccc(C(C)C)c(S(=O)(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)c1 1875343656 PSSPHDOYIGOIKQ-TZIWHRDSSA-N 443.531 4.746 0 50 IJAA CCCN(C(=O)C[C@H]1CSCCS1)C1CCN(C(=O)c2cc3ccccc3o2)CC1 1875346757 AZXUUGQFENQEIL-IBGZPJMESA-N 446.638 4.515 0 50 IJAA COc1ccc(CSc2nnc(SCC(=O)c3ccc(OC)c(OC)c3)s2)cc1 1305587 PIUVJOPXNUSHAB-UHFFFAOYSA-N 448.591 4.831 0 50 IJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@H](c1cc(OC)ccc1OC)C2 9559842 ZAMPAJVCRKPREQ-QGZVFWFLSA-N 433.504 4.712 0 50 IJAA COCCNC(=O)c1ccc(OC2CCN(CC[C@H](C)c3ccc(C)o3)CC2)c(Cl)c1 12298327 WNXCRUVGHMAYMT-KRWDZBQOSA-N 448.991 4.655 0 50 IJAA C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 17095777 QYJYWICXAQERTP-KRWDZBQOSA-N 428.454 4.975 0 50 IJAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)C[C@H]2C)cc1 17098646 QFLHYFAYBGTXKD-CYBMUJFWSA-N 433.788 4.855 0 50 IJAA COc1ccc(NC(C)=O)cc1NC(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1 218525145 QKSKIYRKQRXQTD-GOSISDBHSA-N 425.916 4.921 0 50 IJAA C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F 252477956 YOAXKCCPGHNSNS-JHNDHUHGSA-N 426.479 4.713 0 50 IJAA C[C@@H]1c2ccccc2CCN1C(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccc(C(F)(F)F)cc1 482130523 UNPUILAZBOXBAS-UPKQVVFYSA-N 430.470 4.761 0 50 IJAA C[C@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(S(N)(=O)=O)c1 497804105 AOPAOBITYXKUTG-AWEZNQCLSA-N 448.466 4.511 0 50 IJAA Cc1nc(NC(=O)[C@H]2CC(=O)N(c3nc4ccccc4s3)C2)cc(-c2ccccc2)c1C 1857711800 FMJGYTNVMYTHLU-SFHVURJKSA-N 442.544 4.967 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 683441 QNMMBUGEYGKUPS-UHFFFAOYSA-N 441.380 4.956 0 50 IJAA COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1OC 799068 FVIRWRVPBZAPPA-UHFFFAOYSA-N 442.397 4.685 0 50 IJAA CC(C)(C)N(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1158082 BUKLWRRCTQCVPP-DEOSSOPVSA-N 440.543 4.721 0 50 IJAA COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 1171851 LIRRUKBJDBUDFN-UHFFFAOYSA-N 439.924 4.728 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cc(C)ccc2C)cc1 2961448 RZXITPWBCLLAQR-OAQYLSRUSA-N 436.577 4.685 0 50 IJAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(OC)ccc2O[C@H]3c2ccccc2)cc1 25783824 MGVISGQXIVLQPB-RPBOFIJWSA-N 438.487 4.508 0 50 IJAA CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)n1nnc2ccccc21 32602753 BXOWZCNNYZYNLS-DEOSSOPVSA-N 440.503 4.635 0 50 IJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)ccc2N2CCCCC2)cc1 100630510 DDYQRCVQZBIQJJ-SZPZYZBQSA-N 443.547 4.693 0 50 IJAA Cc1nc(-c2ccccc2)ccc1C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 302857545 PBQSDBYKHNEFEL-DEOSSOPVSA-N 427.548 4.775 0 50 IJAA Cc1nc(-c2ccc(CNC(=O)[C@@H](O)Cc3cc(Cl)cc(Cl)c3)s2)cs1 2325861479 RJZVSIIUUNTWKS-INIZCTEOSA-N 427.378 4.707 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F 1173219 RRSWUEBLRVVEKR-UHFFFAOYSA-N 433.249 4.603 0 50 IJAA Cc1cccc(OCC(=O)Nc2ccc(NC(=O)COc3cccc(C)c3)c(Cl)c2)c1 1175864 AUSGRMUIIJWUHX-UHFFFAOYSA-N 438.911 4.992 0 50 IJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3N2)cc1 1215201 AOKRQZLDJMOVIE-UYAOXDASSA-N 444.457 4.525 0 50 IJAA COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccccc1C 2821541 LJHOALWNHSDTPV-DEDYPNTBSA-N 431.419 4.706 0 50 IJAA Cc1cccc(-n2ccnc2CN2CCC[C@@H](CNC(=O)c3cccc4ccccc34)C2)c1 11663508 IIHHYAIOQRLJQJ-QFIPXVFZSA-N 438.575 4.976 0 50 IJAA Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)/C=C/c3cccs3)c(N(C)C)nc12 12028566 KHDFHUFIJDQSNS-VIOKTNGOSA-N 435.593 4.892 0 50 IJAA COc1ccc(/C=C/C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3ccoc3)c2)cc1 12212235 BESDVCGJULKTTP-RGFVMQALSA-N 434.536 4.517 0 50 IJAA COc1cccc(-c2cc(CC3(O)CCN(Cc4[nH]c5ccccc5c4C)CC3)on2)c1 12386793 KOWGHZXBQOQARX-UHFFFAOYSA-N 431.536 4.710 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)CCc2ccncc2)C1)Nc1ccc(C(F)(F)F)cc1 12434712 BMWHZRNWBAUUIY-GOSISDBHSA-N 433.474 4.691 0 50 IJAA COc1ccc(CCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1OC 12594121 HOCKAXVUFXDCRB-OAQYLSRUSA-N 433.552 4.652 0 50 IJAA O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCC[C@@](CO)(Cc2ccccc2)C1 15076395 AKXROXMRWQUPCT-MUUNZHRXSA-N 437.543 4.754 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1c4c(ccc5ccccc45)[C@H]3[C@@H]3C=C[C@H]31)C2 248327975 BBDWXPQPWRNZJE-UPUNZLIISA-N 439.559 4.660 0 50 IJAA CC(C)n1ncc2c1C[C@H](N[C@@H](c1cccc(Br)c1)C1CCOCC1)CC2 478319188 ZHKSTBQZLGPART-IFMALSPDSA-N 432.406 4.841 0 50 IJAA Cc1ccc(NC(=O)c2ccc(OC(=O)COc3cccc(Br)c3)cc2)cc1 957961 DUPDDAJFCAGAIG-UHFFFAOYSA-N 440.293 4.994 0 50 IJAA Cc1c(C=O)[nH]c(Cc2cc(Cc3[nH]c(C=O)c(C)c3C)n(Cc3ccccc3)n2)c1C 2519571 GLXHTJAESLKTDY-UHFFFAOYSA-N 428.536 4.628 0 50 IJAA O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1CCc1ccccc1 2862535 BYRSVXURIKUANX-UHFFFAOYSA-N 440.528 4.982 0 50 IJAA Cc1c(Cl)cccc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccccc1 2979460 YTRVJYGLTFLZPD-UHFFFAOYSA-N 437.005 4.641 0 50 IJAA Cn1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)c(-c2ccccc2)n1 11842451 JCSLDPHKODMWCC-AREMUKBSSA-N 436.644 4.723 0 50 IJAA Cc1c(C(=O)NCC(C)(C)CN(C)C)sc2ncnc(N[C@@H](C)c3cccs3)c12 11910332 VQCAQLFPIJIVJV-AWEZNQCLSA-N 431.631 4.552 0 50 IJAA COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)C(C)C)C2CC2)OCO4)c1 12181705 GHZJFAJABTWFRQ-UHFFFAOYSA-N 448.519 4.795 0 50 IJAA COc1ccc(-n2cc(CNCc3cnc4ccccn34)c(-c3cccc(F)c3)n2)cc1 12317295 GGZDTMJIOIARGX-UHFFFAOYSA-N 427.483 4.625 0 50 IJAA O=C(NCc1cccnc1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 13080862 BNFXAIQMYZGXEF-ITYLOYPMSA-N 449.510 4.961 0 50 IJAA CC[C@H]1CN(C(=O)Nc2cccc(C3SCCS3)c2)[C@@H](CC)CN1CC(C)(C)O 252536451 IPFMQASEJXGUGJ-OALUTQOASA-N 437.675 4.643 0 50 IJAA CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1(C)C 253392617 RYIHWRRZRXBGSA-QGZVFWFLSA-N 436.643 4.931 0 50 IJAA Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(Cl)cc1 869903 ZOWJALUQMGYLAQ-UHFFFAOYSA-N 426.851 4.885 0 50 IJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1N1CCOCC1 1065320 CYNAGABYSGHVTC-LBPRGKRZSA-N 429.731 4.889 0 50 IJAA CCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 2085598 SWMUSYWEOLQXRR-SFHVURJKSA-N 430.917 4.911 0 50 IJAA CCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 2763115 NVLFIMHPUZYUOR-UHFFFAOYSA-N 442.313 4.513 0 50 IJAA C[C@@H](CCc1ccc(O)cc1)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 11937976 MBODWYOUJMXXAM-QHCPKHFHSA-N 449.639 4.554 0 50 IJAA CSc1nnc(CNC(=O)C(c2ccccc2)c2ccccc2)n1-c1ccccc1C 12243223 BCVQGGHYZRNHAZ-UHFFFAOYSA-N 428.561 4.746 0 50 IJAA COc1ccc(CCN2CCC(CN(C)Cc3nccn3-c3cccc(C)c3)CC2)cc1 12433511 XODBTBFKBDWEEJ-UHFFFAOYSA-N 432.612 4.576 0 50 IJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1cccc(F)c1)CC3 15001490 PBOQQJZVMZWFEX-OAQYLSRUSA-N 447.579 4.877 0 50 IJAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 17095449 KNOXIMFGFLWGSV-SJORKVTESA-N 427.522 4.896 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OCCO)cc2)c1 20233811 RSARVIMGMMHSEJ-MHZLTWQESA-N 428.532 4.695 0 50 IJAA O=C(Cc1cccs1)NC[C@H]1Cc2c(F)ccc(-c3ccc(C(=O)C4CC4)cc3)c2O1 20599029 RMNCRLBXXBZTJF-GOSISDBHSA-N 435.520 4.809 0 50 IJAA COc1ccccc1-n1c(/C=C2/C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O 32618025 CUKQZRSHRIRDED-CAPFRKAQSA-N 437.499 4.690 0 50 IJAA CN1CCN(c2nc(-c3cccs3)ccc2C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)CC1 102712525 VFRSEYFNQSEXEX-CJAUYULYSA-N 438.641 4.603 0 50 IJAA CCCN1CCC(N(C)S(=O)(=O)c2ccc(Oc3cccc4cccnc34)cc2)CC1 170613340 CNCYNHDYTAGUFF-UHFFFAOYSA-N 439.581 4.522 0 50 IJAA Cc1ccccc1NC(=O)Cn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 334161919 HAYPALIOWSOEHG-FQEVSTJZSA-N 438.531 4.812 0 50 IJAA Cc1cc2c(N3CCC[C@@H]3C(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)ncnc2s1 432760032 YEIPZHFMLDNWEG-QZTJIDSGSA-N 440.544 4.526 0 50 IJAA c1cnc2[nH]cc(C3CCN(CCCN4CCC(c5c[nH]c6ncccc56)CC4)CC3)c2c1 489704118 FZZKVYASTLWBNT-UHFFFAOYSA-N 442.611 4.888 0 50 IJAA O=C(CCOc1ccccc1F)NCc1c(-c2ccc(F)cc2)nc2ccc(F)cn12 1344516227 PLUQZCODOZWPLQ-UHFFFAOYSA-N 425.410 4.504 0 50 IJAA Cc1ccncc1CC(=O)N1CC[C@@]2(CCCCN(C(=O)c3ccc(C(C)C)s3)C2)C1 1875330909 IBXROTSMCJLLLE-VWLOTQADSA-N 439.625 4.662 0 50 IJAA C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)c1ccccc1 670114 BBGWKVUFKDYANS-AWEZNQCLSA-N 433.847 4.569 0 50 IJAA CCOc1ccc(Br)c([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1 1159460 SDMDIPDESVTJJY-QGZVFWFLSA-N 445.342 4.925 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 1173779 BVNFRHANDUZMBR-UHFFFAOYSA-N 444.940 4.845 0 50 IJAA CCn1cc(-c2cc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c3ccccc3n2)cn1 2805248 JSZMZIXMWBWFBJ-UHFFFAOYSA-N 440.482 4.754 0 50 IJAA O=C(COc1ccc(Br)cc1CNC1CCCCC1)NCCc1ccccc1 2890208 XQFCGVHIKSHETP-UHFFFAOYSA-N 445.401 4.609 0 50 IJAA CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)cc1OC 4113718 YIJPKUFCQCDLMX-JOCHJYFZSA-N 430.545 4.768 0 50 IJAA CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c2cc(C)ccc2O1 8588565 NBVKPAFZDPCIIE-QFIPXVFZSA-N 439.600 4.811 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CC[C@@H](c3ccccc3F)C2)(Cc2ccc3ccccc3c2)N1 11841626 QYLSOTDJQSCKRJ-QDPGVEIFSA-N 444.550 4.967 0 50 IJAA CC(C)c1cc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)no1 11965914 OSNFEYMVGFRZDU-VWLOTQADSA-N 446.595 4.789 0 50 IJAA CCCc1ncc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(OC)c4)cc3)C2)cn1 12022057 PVOMHWQKAKFWDU-HSZRJFAPSA-N 444.579 4.955 0 50 IJAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3)CCOCC2)cc1 13751861 VCKAHTWGAWKBMU-UHFFFAOYSA-N 448.494 4.774 0 50 IJAA O=C(c1cccnc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 14990305 YCFOAPIHPVJDJR-DEOSSOPVSA-N 434.511 4.664 0 50 IJAA Cc1ccccc1-c1cccc(CN2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)c1 14994274 KAEZUEKBXMPQOE-DEOSSOPVSA-N 443.595 4.591 0 50 IJAA COc1ccc(N[C@@H]2CCCN(C3CCN(c4ccc(F)cc4C)CC3)C2)cc1OC 15063918 PDKVZCBUOKCRFD-OAQYLSRUSA-N 427.564 4.697 0 50 IJAA COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1cccc(Cl)c1 22130523 MHINXKRJMBVSJH-NRFANRHFSA-N 437.952 4.933 0 50 IJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H](OC(C)=O)c1ccccc1 707043 ZSFHPFLODCQKLP-FQEVSTJZSA-N 441.480 4.974 0 50 IJAA CCOC(=O)c1cccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1 1058622 DPCWUCIWTFNWGI-UHFFFAOYSA-N 428.444 4.937 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccs1 2385328 MTKLJIWPWJYPFR-UHFFFAOYSA-N 437.388 4.828 0 50 IJAA COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)c(F)c1F 2879766 WAYYPAMTTSTUNM-UHFFFAOYSA-N 446.425 4.950 0 50 IJAA Cc1cc(C)n(-c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ncccc5C)c4O3)cc2)n1 11974505 WVZCPXBGHZRHAW-QHCPKHFHSA-N 438.531 4.593 0 50 IJAA COc1ccc(-n2c(CNC(=O)c3ccc(F)cc3)nnc2SCc2ccccc2)cc1 15071013 QZOLPCSAZBUCDU-UHFFFAOYSA-N 448.523 4.637 0 50 IJAA COc1ccc(Cc2noc(CN3CCc4c([nH]c5ccccc45)[C@H]3C(C)C)n2)cc1OC 15077629 BHLZXLNWXQGEAU-AREMUKBSSA-N 446.551 4.914 0 50 IJAA Cc1cccc(Cn2nc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)cc2C)c1 20616326 MIWDERFLBSHCFU-UHFFFAOYSA-N 430.508 4.984 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C(N)=O)C1 239046931 FZRVAJWJYAEIRV-DJIMGWMZSA-N 446.613 4.774 0 50 IJAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4ccccc4[C@H]3C2)cc1OC 248142649 FYZNTHQMTMCFGA-RLWLMLJZSA-N 428.488 4.765 0 50 IJAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc2c1OCO2 263584843 BNJBRPRFULKLTR-SFHVURJKSA-N 426.472 4.901 0 50 IJAA biogenic CN1CCN(CCCNc2ccnc3c(Br)cccc23)[C@H](c2ccccc2)C1 1875341776 HLSAUQISBHVQLB-QFIPXVFZSA-N 439.401 4.788 0 50 IJAA O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 834620 ZZDKMNYUQADVIY-SNVBAGLBSA-N 428.113 4.748 0 50 IJAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 1126347 MMMKDAANMIKAIJ-FQEVSTJZSA-N 443.334 4.987 0 50 IJAA CCc1ccc(OCC(=O)NC(=S)Nc2cccc(Cl)c2)c(Br)c1 1129500 LXCDMIYLRVDQAX-UHFFFAOYSA-N 427.751 4.557 0 50 IJAA COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)c1 1171117 UCJRKHAVEIMXCC-UHFFFAOYSA-N 433.489 4.644 0 50 IJAA O=c1/c(=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)sc2nc3ccccc3n12 8407476 LSNJYTAJEPFHLR-MTJSOVHGSA-N 436.895 4.828 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3cccc(F)c3)C2)c(C)c1 11814461 YWPBJKXIMYQREX-HXUWFJFHSA-N 426.532 4.733 0 50 IJAA CCCCn1nc(C)c2c(C(=O)N3CCN(Cc4cccc(C)c4)CC3)cc(C3CC3)nc21 13961465 NVGCVCBJEFSSEV-UHFFFAOYSA-N 445.611 4.684 0 50 IJAA O=C(N[C@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 20027291 RVEJJHGZVWUNLM-HNNXBMFYSA-N 436.564 4.665 0 50 IJAA O=C(Cc1c(F)cc(F)cc1F)N1CCC[C@H]2CN(C/C=C/c3ccccc3)CC[C@@H]21 43619919 RPDHNAAAWOYQGY-YGZXLYEBSA-N 428.498 4.673 0 50 IJAA C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 95669778 QMQIQBOGXYYATH-JZAGGSFNSA-N 430.629 4.685 0 50 IJAA C[C@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl 97758759 GKJCVYLDJWTWQU-OHVSUOQFSA-N 444.322 4.764 0 50 IJAA in-man COc1ccc(/C=C2/N=C(C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)OC2=O)c(OC)c1OC 221976400 GDGDPZQEZNZWKT-MAIJKFIISA-N 431.916 4.586 0 50 IJAA CCOc1cc(CNc2ccc(C(N)=O)c(F)c2)ccc1OCCOc1ccc(C)cc1 225430891 BGIARSXXQCYRGE-UHFFFAOYSA-N 438.499 4.702 0 50 IJAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc(C)c1Cl 239235486 WBHQJCHHXFAAQF-KNPYFFGGSA-N 447.918 4.734 0 50 IJAA COC(=O)C[C@@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1cccc(Br)c1 1446754495 YZECWNPHEWEFFT-MRXNPFEDSA-N 435.705 4.618 0 50 IJAA CNc1cnc(-c2noc([C@H](C)Oc3ccc(-c4nc5ccccc5s4)cc3)n2)cn1 2325735545 HZXLDPWFVCTTSE-ZDUSSCGKSA-N 430.493 4.985 0 50 IJAA Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1c2ccccc2C[C@H]2CCCC[C@H]21 2325862140 KIQIWOHYOMCULA-AUSIDOKSSA-N 440.609 4.834 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccncc2)cc1C 1144137 YAZGQWZUZGOSHC-UHFFFAOYSA-N 433.512 4.816 0 50 IJAA O=C(NCCCn1ccnc1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2082891 LXBVIZZRBOXMCG-UHFFFAOYSA-N 435.325 4.681 0 50 IJAA CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3 2265613 UEDLNVILDAKDBN-UHFFFAOYSA-N 427.595 4.650 0 50 IJAA CCc1ccc2nc(C)cc(C(=O)NCc3nc(-c4ccccc4NC(C)=O)oc3C)c2c1 11814577 INTZUGCKFUYANA-UHFFFAOYSA-N 442.519 4.957 0 50 IJAA COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(C)c2oc1=O 11867587 QPJXFXVVLSOTSY-UHFFFAOYSA-N 435.259 4.651 0 50 IJAA CN(Cc1ccc(CN2CCCC2)s1)CC1CCN(CCc2ccc(F)cc2)CC1 12465651 RFEKUJCHCSOPBY-UHFFFAOYSA-N 429.649 4.870 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 13857599 JDZVQNMSEINRDU-RTBURBONSA-N 431.319 4.726 0 50 IJAA O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(Cl)c(C(F)(F)F)c1 18276214 BJVMWQAHUGXTID-UHFFFAOYSA-N 439.846 4.840 0 50 IJAA CCC(=O)[C@@H](CCC1(C)SCCCS1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 101144264 JMRUFJXYLBYPPI-ZWKOTPCHSA-N 435.611 4.538 0 50 IJAA 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[C@]3(C)[C@H]1[C@H]2C 257357942 QVZULXNXCIFMTL-GVMOLONSSA-N 430.629 4.973 0 50 IJAA COc1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 261493617 FYDKNFPLRQXHTF-UHFFFAOYSA-N 438.387 4.981 0 50 IJAA CN(C)CC1CCN(c2ccc(Nc3ncnc4ccc(Br)cc34)cc2)CC1 737413605 HVWNAILESVHQPO-UHFFFAOYSA-N 440.389 4.914 0 50 IJAA O=C(Nc1c[nH]nc1OCC(F)(F)F)c1cc2c(OCc3ccccc3)cccc2[nH]1 2325862556 YVVWVDZDNRADKA-UHFFFAOYSA-N 430.386 4.663 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C(N)=O)CCc1ccccc1-2 1055874 BCWSEHAYFPRWKY-UHFFFAOYSA-N 429.501 4.828 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1169980 OPTXKEIACNJYFT-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 2861087 FBOWYMRGDVUBDV-UHFFFAOYSA-N 439.737 4.508 0 50 IJAA CC(C)c1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2958134 BFZFUGMTNTUBII-HXUWFJFHSA-N 436.577 4.883 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1nc2ccccc2s1 9237734 PXTFBPIPZWWEHT-UHFFFAOYSA-N 444.541 4.726 0 50 IJAA CC(C)CN(C)[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 11784453 ODEMHBHTPCWQAL-QGZVFWFLSA-N 449.542 4.970 0 50 IJAA COC[C@@H](C)NCc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3 12244677 KMESUEGHDKPCHY-MRXNPFEDSA-N 444.497 4.682 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1)NCc1ccccc1F 12299856 STPJXOUECRTTFY-LJQANCHMSA-N 426.580 4.905 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc4ncccc34)C2)c(OC)c1 12581390 BCJHLBIRCUBAPO-FQEVSTJZSA-N 447.579 4.561 0 50 IJAA COc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1OC 13124632 JFUSFBAGOHIRKT-QRWLVFNGSA-N 431.558 4.763 0 50 IJAA Cc1cccc(NC(=O)CSc2nnc(COc3ccc(F)cc3Cl)n2C)c1C 17099254 LSFVGRJVJNEPFN-UHFFFAOYSA-N 434.924 4.534 0 50 IJAA CCN(Cc1nc2ccccc2nc1C)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 55199641 MNKAXBDKYIIBOI-QHCPKHFHSA-N 432.612 4.723 0 50 IJAA CCOc1ccc(C(=O)CCC(=O)Nc2ccc(-n3cnc4ccccc43)nc2)cc1F 1875261757 RRIXKACTHXDVGR-UHFFFAOYSA-N 432.455 4.560 0 50 IJAA O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 1058115 RZTYIENHGDVYEZ-UHFFFAOYSA-N 448.479 4.533 0 50 IJAA CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 1124157 DUXBXXCYGORULA-UHFFFAOYSA-N 435.936 4.794 0 50 IJAA O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 1157891 VFDFLLHJYRZBAK-UHFFFAOYSA-N 445.294 4.534 0 50 IJAA CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1cccc2ccccc12 1454519 NCNXKHROOPHKLM-FQEVSTJZSA-N 444.556 4.775 0 50 IJAA COc1cccc([C@H]2CCCN2C(=O)c2cc(COc3cccc4cnccc34)on2)c1 12300849 HRGCGGQQIJDGII-HSZRJFAPSA-N 429.476 4.788 0 50 IJAA CCCn1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)c1C 12457004 IYQMIYOFQKOWJQ-VWLOTQADSA-N 442.623 4.634 0 50 IJAA CCOc1ccccc1NC(=O)c1c(NC(=O)CNCc2ccccc2)sc2c1CCC2 16192984 JWUVUUNZYOYSHQ-UHFFFAOYSA-N 449.576 4.616 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 17099792 QBDAERFSTQISKY-GJZGRUSLSA-N 435.929 4.993 0 50 IJAA O=C(COc1ccc2ccccc2c1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 19823769 ZSPIFDHETAJZGN-UHFFFAOYSA-N 428.454 4.582 0 50 IJAA O=C1C[C@@H](Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C(=O)N1c1ccccc1 100992727 OPTMCRNAHJZLKU-MRXNPFEDSA-N 429.423 4.587 0 50 IJAA O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)c1ccccc1O 253425305 SFHCMLVJBXHSDB-ZTKZEQJYSA-N 446.459 4.558 0 50 IJAA Cn1c(-c2ccc(Cl)c(Cl)c2)cn(CC(=O)c2cccc(Br)c2)c1=N 334157641 XHMUXKQMNZTTEZ-UHFFFAOYSA-N 439.140 4.925 0 50 IJAA C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)[C@@H](C)C1CCCCC1 1875343268 VYSXRUWORMXLER-MOPGFXCFSA-N 434.646 4.975 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 1092965 QEOSHMVYQJDVCF-OGKDHEGQSA-N 443.502 4.980 0 50 IJAA biogenic CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2707002 CAGWVVRAPGNADQ-AWEZNQCLSA-N 432.804 4.985 0 50 IJAA CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccc(Br)cc1 2836609 NDYSKWQCNUYINQ-CQSZACIVSA-N 445.386 4.697 0 50 IJAA Cc1cccc(C)c1OCC(=O)Nc1ccccc1NC(=O)COc1c(C)cccc1C 2855794 WJRMTYJYPBAESF-UHFFFAOYSA-N 432.520 4.955 0 50 IJAA Cc1nc(SCC(=O)Nc2nc(-c3ccccc3)ns2)c2c3c(sc2n1)CCC3 2861264 SFWVCXGUOJKZRY-UHFFFAOYSA-N 439.591 4.738 0 50 IJAA COc1ccc(CCNS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1OC 2889129 IJQYTHXOUDTZSP-UHFFFAOYSA-N 431.941 4.545 0 50 IJAA O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc(F)c1 9108818 LBPWKAPKZMJROS-UHFFFAOYSA-N 436.331 4.839 0 50 IJAA CN(Cc1ccncc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc3c2OCO3)CC1 12151712 ONLJLXQZTLVKPS-SANMLTNESA-N 443.591 4.766 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2ccc(NC(C)=O)cc2)C1 12579685 IOEPGCUEENTLHJ-GOSISDBHSA-N 443.975 4.938 0 50 IJAA O=C(c1cc(-c2ccccc2O)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20137678 LKHRWYIYRTZKGL-UHFFFAOYSA-N 439.515 4.595 0 50 IJAA O=C(Nc1ccccc1)[C@@H]1CCc2ccccc2N1C(=O)c1ccn(Cc2ccccc2)n1 483976405 HCWHHARASOQJQU-VWLOTQADSA-N 436.515 4.532 0 50 IJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCO[C@@]4(CCc5ccccc54)C3)c2c1 753754259 KAXXNYNNSRDFDK-NDEPHWFRSA-N 435.527 4.919 0 50 IJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NC[C@H](O)c1c(F)cccc1Cl 2325740727 DPEBQWQDOGHXLX-XSBJJCPUSA-N 430.838 4.669 0 50 IJAA Cc1c(Cl)cccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 1064984 JASXYEJRJBWYMI-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA O=C(OCc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 1153619 DERBLBQCFBLEIU-UHFFFAOYSA-N 436.261 4.607 0 50 IJAA O=C1Nc2ccc(S(=O)(=O)Oc3ccc(OCc4ccccc4)cc3)c3cccc1c23 2954153 FCGKVKWOMROIBH-UHFFFAOYSA-N 431.469 4.752 0 50 IJAA COc1ccc(Cl)cc1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 10059737 HBABSQUZFHBEOJ-UHFFFAOYSA-N 449.938 4.563 0 50 IJAA COc1ccccc1[C@@H]1CCCN1C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 12051305 OQPXMTZYGLZRLX-DEOSSOPVSA-N 438.531 4.902 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1)N1CCCC1 12708864 CDASXXNJCIOGEO-UHFFFAOYSA-N 432.486 4.985 0 50 IJAA Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)cc1 65361941 JRTBZQQTFNCYPU-UHFFFAOYSA-N 436.947 4.845 0 50 IJAA CC1(C)CC(=O)c2cc(C(=O)Nc3nc(-c4ccc5c(c4)CCCC5)cs3)c(=O)[nH]c2C1 111152716 RQDYLAMVMUGZGQ-UHFFFAOYSA-N 447.560 4.785 0 50 IJAA Brc1cc(CNCCCOc2ccccn2)ccc1OCc1ccccc1 113396824 UJJLJEWPSALUBK-UHFFFAOYSA-N 427.342 4.982 0 50 IJAA O=C([C@H]1C[C@@H]1c1cccnc1)N(Cc1cccc(Br)c1)CC1(O)CCCCC1 170607640 KMGOHDMFTZAZMT-RTWAWAEBSA-N 443.385 4.672 0 50 IJAA COc1ccc([C@H](NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)C(C)C)cc1 248143701 DCMKUKOOWBVXTO-BKMJKUGQSA-N 438.568 4.507 0 50 IJAA C[C@H]1Cc2c(cccc2NC(=O)c2ccncc2Cl)CN1C(=O)c1ccncc1Cl 486074042 HGSKENYOEYFPJP-ZDUSSCGKSA-N 441.318 4.623 0 50 IJAA CC1(C)[C@H](c2cc(F)c(F)c(F)c2)CCN1C(=O)c1ccc(-c2ccccn2)nc1O 1471997830 CNUXDTMSTJAOKH-HNNXBMFYSA-N 427.426 4.675 0 50 IJAA COc1cccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)c1 1857799918 NPUHFBOCZBDOKJ-OUKQBFOZSA-N 447.516 4.694 0 50 IJAA Cc1ccc([C@H](OC[C@@H](O)CNC2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 1875258625 OXSCQEPFKAZKIV-WUFINQPMSA-N 448.582 4.860 0 50 IJAA Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OC[C@H]1CSc2ccccc2O1 2325875050 FFZDOZMUKNBDBR-KRWDZBQOSA-N 428.941 4.912 0 50 IJAA Cc1cc(C)cc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)c1 1110988 ILPUGYYSJCSGBT-UHFFFAOYSA-N 431.517 4.905 0 50 IJAA Cc1nc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1I 1121187 GKLQGTCJGLXDRQ-UHFFFAOYSA-N 428.273 4.765 0 50 IJAA O=C(c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 2877234 PYKHEIMPCQLCTQ-SJLPKXTDSA-N 432.471 4.803 0 50 IJAA COc1ccc(C(=O)[C@H]2CCCN(Cc3c[nH]nc3-c3cc(C)ccc3C)C2)cc1OC 12306736 CCCBLTHTJWAVIN-FQEVSTJZSA-N 433.552 4.806 0 50 IJAA C[C@@]1(Cc2ccccc2)OC(=O)N2CCN3C(=O)O[C@](C)(Cc4ccccc4)C3=C[C@]21C 12402533 CFNIYDDQVPAUMY-ZNZIZOMTSA-N 432.520 4.550 0 50 IJAA CC1(C)C[C@H](NC2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)CCO1 14883132 FHWSXWDODIINNE-HXUWFJFHSA-N 425.548 4.594 0 50 IJAA CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1ccc(C)cc1 17097278 IOAVAHFBBTYZPN-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c1C(=O)NC1CCCC1 17098099 IAIOGLRHVGIZAP-ROUUACIJSA-N 432.586 4.677 0 50 IJAA COc1ccc(-c2nc(CN(C)Cc3nc(-c4cccnc4)no3)c(C)o2)c2ccccc12 20778305 LPPJYFPKXUGNSQ-UHFFFAOYSA-N 441.491 4.889 0 50 IJAA O=C(NCc1cccnc1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 33317503 BNFXAIQMYZGXEF-NLRVBDNBSA-N 449.510 4.961 0 50 IJAA Cc1cccc(N2CCN(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)C[C@@H]2C)c1 239297188 DSZYVPQRNAHHSZ-JPZGVGIDSA-N 444.619 4.981 0 50 IJAA C[C@H](Cc1cccc(O)c1)NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 427630048 QGUZKJSALOEAEN-HXOBKFHXSA-N 436.939 4.654 0 50 IJAA Cc1cc(C)cc(C2=CCN(C(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)CC2)c1 475247452 YOLFBWRQMWBSBJ-UHFFFAOYSA-N 438.531 4.887 0 50 IJAA CC1(C)CC(NC(=O)c2nc(-n3cccc3)sc2-c2ccc(F)cc2)CC(C)(C)N1 952962687 IDZZLYMJLWHFER-UHFFFAOYSA-N 426.561 4.779 0 50 IJAA O=C(NC[C@@H]1[C@@H](C2CC2)CCN1c1nc2ccc(F)cc2o1)[C@@H](Cc1ccccc1)C1CC1 1875337364 YGLAXKAAIIXXRP-AOHZBQACSA-N 447.554 4.957 0 50 IJAA CN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 638589 KDTIFMMODJAYGT-UHFFFAOYSA-N 442.151 4.559 0 50 IJAA Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc2c(c1)OCO2 702411 NBSZPOWPIIKGKL-UHFFFAOYSA-N 429.501 4.853 0 50 IJAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 781477 LJRGXZXJRYSIEN-UHFFFAOYSA-N 445.386 4.691 0 50 IJAA CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2285978 TZYREOVNZSVVRX-JOCHJYFZSA-N 449.503 4.672 0 50 IJAA C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)[C@H]1CCCO1 2769802 DBZDBCXMXFABBN-SPLOXXLWSA-N 425.326 4.962 0 50 IJAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1 2827361 GNSLIFNHIWURTI-UHFFFAOYSA-N 434.359 4.705 0 50 IJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(Cl)cc2)ccc1C 2870776 GVTWGHFBVXHAPK-UHFFFAOYSA-N 428.941 4.688 0 50 IJAA Cc1cccc(N2CCN(C(=O)C3CCN(Cc4ccccc4Cl)CC3)CC2)c1C 4707031 VBCAMNLWFUDNKO-UHFFFAOYSA-N 426.004 4.518 0 50 IJAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)[C@H]2CCCO2)c1 12246898 KWWUPVHLYQNLMJ-XMMPIXPASA-N 431.580 4.588 0 50 IJAA O=C(NCc1cnn(Cc2ccccc2)c1)c1ccc2oc(-c3cccc(F)c3)nc2c1 12463818 NXIFMGSIPXSHTN-UHFFFAOYSA-N 426.451 4.809 0 50 IJAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 12649718 OCVHAAHRTWPZHY-PKTZIBPZSA-N 445.519 4.946 0 50 IJAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](O)C[C@H](F)[C@@H]1/C=C/[C@H](O)C1Cc2ccccc2C1 27638746 NHXJEEIAJJWMNC-VMNMTDBPSA-N 444.587 4.722 0 50 IJAA in-vitro COc1cccc(CN2CC[C@H](N(C)[C@H](C)c3cc(-c4ccccc4)[nH]n3)CCC2=O)c1 43139845 DRFLMNULGKRQTG-DENIHFKCSA-N 432.568 4.659 0 50 IJAA CN1c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@@H]21 169780465 DHSQYXVXNKRMDQ-LJQANCHMSA-N 433.430 4.630 0 50 IJAA CC(C)(c1ccc(C(=O)N2CC(=O)Nc3cc(Br)ccc32)cc1)C(F)(F)F 764862063 KDIFJUQFXJXOSA-UHFFFAOYSA-N 441.247 4.888 0 50 IJAA CCCn1c(C)nc2cc(NC(=O)C3CCN(C(=O)c4ccccc4Cl)CC3)ccc21 952984012 YXWBVDKCQHWUMI-UHFFFAOYSA-N 438.959 4.899 0 50 IJAA O=C(NCc1cccc(C(F)(F)C(F)(F)F)c1)c1cnc(OCc2ccccc2)cn1 1875329575 DECFCCSTGBZNLE-UHFFFAOYSA-N 437.368 4.640 0 50 IJAA Cc1cccc(-n2cc(CN(C)C(=O)c3ccccc3C3(C)CC3)nn2)c1Br 1875336563 HGQWWJLXKHGSQL-UHFFFAOYSA-N 439.357 4.662 0 50 IJAA O=C(N[C@@H]1CCCC[C@H]1n1cccn1)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325739210 NQGLXZXLBFKARF-TZIWHRDSSA-N 427.508 4.877 0 50 IJAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1CCc1ccc(F)cc1 1446131 KMOLZGDAQJBCPU-XZOQPEGZSA-N 439.870 4.781 0 50 IJAA COc1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1 2853488 UJEIFOAMJIRNNI-UHFFFAOYSA-N 430.533 4.982 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)[C@@H]3CC=CCC3)CC2)c(Cl)c1 11956616 FSHQAOQFWXGSPO-QGZVFWFLSA-N 430.976 4.739 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccccc1F 12419600 SWQRRTWIACOENI-SFHVURJKSA-N 445.446 4.696 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2ccc(-n3cccn3)cc2)CC1)N1CCCCC1 12718736 HHBGKZHTBXYCMD-UHFFFAOYSA-N 444.579 4.542 0 50 IJAA CN(CCc1ccccn1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1 14885329 KZTGDIIYCQAUDW-JOCHJYFZSA-N 449.620 4.749 0 50 IJAA O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@H]1Cc2cc(F)cc(-c3cncnc3)c2O1 14987466 YXXWQBFFLNUUIZ-XMMPIXPASA-N 439.490 4.612 0 50 IJAA CC[C@@H](NC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)c1nc(C)cs1 777725167 GXCMWINKFXUUHK-DOTOQJQBSA-N 445.589 4.501 0 50 IJAA O=C(Nc1cccc(C(=O)N2Cc3ccccc3[C@@H](n3cccn3)C2)c1)c1ccc(F)cc1 1875259243 PCNYBFZTHZQREX-DEOSSOPVSA-N 440.478 4.520 0 50 IJAA C[C@@H]1CCC[C@@H](OCc2cccc(NC(=O)C(=O)Nc3cn(C)nc3-c3ccccc3)c2)C1 1875317083 OLIKUQWJUUMBAB-XMSQKQJNSA-N 446.551 4.760 0 50 IJAA Cc1cc([C@](C)(O)CNC(=O)Nc2ccc(OCc3cccnc3)c(Cl)c2)c(C)o1 2325748294 XLIQZDDWDFJVJV-JOCHJYFZSA-N 429.904 4.553 0 50 IJAA Cc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1Cc1ccccc1 1151127 ZLQOCRQRBKPAFV-UHFFFAOYSA-N 434.348 4.707 0 50 IJAA CCOC(=O)[C@]1(CC(=O)c2ccc(F)cc2)C(=O)Oc2ccccc2[C@@H]1c1ccccc1 1158456 XDNIGSIBLAUGCL-JYFHCDHNSA-N 432.447 4.699 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 1195755 UJHZRTNOKDYPQU-ZOVQAKDCSA-N 441.914 4.788 0 50 IJAA COc1ccc(-c2cc(=O)oc3cc(C)cc(OCC(=O)OCc4ccccc4)c23)cc1 2431900 NXHRCIKOHZVAPI-UHFFFAOYSA-N 430.456 4.899 0 50 IJAA biogenic COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1Cl 2884317 LPXDPHSWPPFGRK-UHFFFAOYSA-N 440.352 4.723 0 50 IJAA CCOC(=O)c1sc(NC(=O)CCCOc2ccccc2C)c(C(=O)OCC)c1C 4290135 HAXRWHKCAXLGMC-UHFFFAOYSA-N 433.526 4.516 0 50 IJAA COc1ccc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)c(OC)c1 8844038 HLWDOOJITGQFJO-UHFFFAOYSA-N 427.460 4.786 0 50 IJAA COc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccc(Cl)cc4)c(C)s3)CC2=O)cc1 9226946 WAAHWBBIEMTZNK-OAHLLOKOSA-N 441.940 4.772 0 50 IJAA COc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(C(=O)c3cncs3)CC2)c1 11867999 YTMZPPJAZIXTFR-UHFFFAOYSA-N 448.470 4.647 0 50 IJAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC[C@](CO)(Cc2ccccc2)C1 12449307 KMMXNOLYDQOXJC-NDEPHWFRSA-N 437.543 4.754 0 50 IJAA CCCOc1c(Cl)cc([C@H]2NC(=S)NC(CCC)=C2C(=O)OCC)cc1OCC 16382404 LBKWPPFAWNXQAL-GOSISDBHSA-N 440.993 4.664 0 50 IJAA COC(=O)[C@](O)(c1cc(C)c(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F 22018929 DQUWOWCAFSANCP-GOSISDBHSA-N 430.810 4.524 0 50 IJAA Cn1c(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)nc2ccccc21 55119318 NEMVKWYFIXIZIW-QHCPKHFHSA-N 441.535 4.754 0 50 IJAA CCO[C@H](C)c1nc(-c2nc([C@@H](OC)C3CC3)nn2-c2cc(C)ccc2OC)cs1 2325839807 FVLPTFCLHOAOQP-KUHUBIRLSA-N 428.558 4.903 0 50 IJAA C[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O 640214 WDYRQFPFHBBJBW-MRXNPFEDSA-N 444.940 4.926 0 50 IJAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 898273 BPFSZOVZJAFGGZ-UHFFFAOYSA-N 444.516 4.505 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccccc2)cc1 1172312 NCUHCXTWWBBVOO-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)N1Cc1ccc2c(c1)OCO2 1446136 NVZBLYSFAATEJH-FGZHOGPDSA-N 425.843 4.739 0 50 IJAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(F)cc2)c1 2915236 OGIYHRCVPCNDAL-RPWUZVMVSA-N 426.451 4.639 0 50 IJAA Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 8595571 VGUQVYZXABOXCX-QHCPKHFHSA-N 425.444 4.539 0 50 IJAA in-vitro O=C(CCc1ccccc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 11842959 OVFHYDSDPXEXLW-RUZDIDTESA-N 438.587 4.678 0 50 IJAA O=c1c2c3c(sc2ncn1CCc1ccccc1)C[C@@H](N1CCc2ccccc2C1)CC3 11882340 GTVXKXNITAKNBP-QFIPXVFZSA-N 441.600 4.616 0 50 IJAA C[C@@H](CNC1CCN(c2cccc(NC(=O)CC3CCCC3)c2)CC1)Oc1cccnc1 12151665 RVZRSUHZWZGVON-FQEVSTJZSA-N 436.600 4.626 0 50 IJAA c1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)n(-c2nccs2)c1 14948995 PHRXMICIUOPZTR-HSZRJFAPSA-N 428.646 4.569 0 50 IJAA O=C(CCn1c(-c2ccccc2)cc2ccccc21)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 209311759 YXXZWCFXRIVIPT-NZQKXSOJSA-N 437.543 4.506 0 50 IJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCCN(c2nnc(C(F)(F)F)s2)CC1 466518449 MIKOAQWTIROGTE-UHFFFAOYSA-N 432.471 4.576 0 50 IJAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)[C@@H](O)Cc1ccccc1 2325825555 UWPLLXMYLCRECR-GMAHTHKFSA-N 442.342 4.738 0 50 IJAA COc1ccccc1Nc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1 755502 HKYLCMCLVAZSFA-UHFFFAOYSA-N 429.567 4.737 0 50 IJAA COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)cc2)cc1 2597897 RKYDRKIAAHYJDA-UHFFFAOYSA-N 425.920 4.905 0 50 IJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2CC)cc1 2856898 ALNDUJLXVZZVSF-UHFFFAOYSA-N 444.944 4.526 0 50 IJAA O=C(CCC1CCN(C23CC4CC(CC(C4)C2)C3)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 11997058 FTNGPRBBWQBUJY-PCUDHGRWSA-N 449.683 4.838 0 50 IJAA COc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)C1 12162577 IXLLIMGRBARQMH-RDPSFJRHSA-N 444.579 4.835 0 50 IJAA COc1ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cc1O 12209635 UZKGTIIREKVNHU-NRFANRHFSA-N 433.508 4.581 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN([C@H](C)CCc2ccc(O)cc2)CC1 12709743 BAXFEQFOHQLVKJ-LJQANCHMSA-N 448.567 4.508 0 50 IJAA COC(=O)c1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 14961986 DLQHSZZPEQHEIB-KRWDZBQOSA-N 444.959 4.766 0 50 IJAA O=C(c1nc2ccc(Cl)cn2c1CN1CCc2ccccc2C1)N1CCCCCCC1 23128728 LMZAKCCDWHAQMJ-UHFFFAOYSA-N 436.987 4.952 0 50 IJAA NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 68205977 MRXBCEQZNKUUIP-DEOSSOPVSA-N 431.421 4.626 0 50 IJAA investigational COC(=O)c1nc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n(Cc2ccccc2)c1C 218912830 NLXYYZRZZVHURT-NRFANRHFSA-N 449.551 4.835 0 50 IJAA CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c12 252695003 SWOZHASTTGNWIZ-SAABIXHNSA-N 443.540 4.900 0 50 IJAA biogenic Fc1cccc([C@H]2Cn3cnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)c1 263616096 GZJGGINAMIVRPD-QGZVFWFLSA-N 441.260 4.773 0 50 IJAA Cc1ccc(F)c(C(=O)N2CCO[C@H](c3cccc(OC(F)F)c3)C2)c1Br 469697131 DPMFTWGWSYTMDC-HNNXBMFYSA-N 444.247 4.712 0 50 IJAA C=CC(=O)Nc1cc(NC(=O)CSc2nc(C)nc3sc(C)c(C)c23)ccc1F 758277805 XBULNLLIZFVCJU-UHFFFAOYSA-N 430.530 4.611 0 50 IJAA O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)OCc1cccc2cccnc12 767498813 FGMGQFRNGDFHSM-UHFFFAOYSA-N 446.488 4.563 0 50 IJAA CN([C@@H](c1ccccc1)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1 1474808774 GJPAYXLCRPIZHI-FQEVSTJZSA-N 434.330 4.998 0 50 IJAA O=C1OCc2ccc(NC(=O)N(Cc3ccccc3)C[C@H](O)c3cccc(Cl)c3)cc21 1875259240 MFYAMSCDYYSJQE-QFIPXVFZSA-N 436.895 4.778 0 50 IJAA C[C@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@@H](O)c1c(F)cccc1F 2325747315 GLQFWPCVYLRULN-RDBDYUIXSA-N 428.410 4.543 0 50 IJAA CC1=C(C(=O)NCc2ccccc2)[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=O)N1 679477 BLIRNJHYQVDYKM-JOCHJYFZSA-N 449.595 4.932 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2cc(Cl)cc(Cl)c2)cc1 1219385 QHFGXLNMEIKVAP-UHFFFAOYSA-N 441.380 4.556 0 50 IJAA COc1ccc2nc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)sc2c1 2841489 PMRQRGFHYCLRAD-BBITVKMKSA-N 438.508 4.702 0 50 IJAA O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1Oc1ccccc1 8440544 SQOXAWHMTKYEBO-UHFFFAOYSA-N 429.501 4.960 0 50 IJAA Cc1ccc(NC(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc1Br 8856786 ULZNBDHAOOIWBT-UHFFFAOYSA-N 436.781 4.562 0 50 IJAA COc1cccc(C[C@@H](C2CCN(C(=O)C3CCCCC3)CC2)N(C)C(=O)CC(C)C)c1 11786732 ZNOKMTJDWCYXSF-VWLOTQADSA-N 442.644 4.930 0 50 IJAA C[C@H](c1ccon1)N(C)C(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 12161367 DNWUEZKRELCKPL-NIYFSFCBSA-N 431.536 4.533 0 50 IJAA O=C(c1ccccn1)N1CC[C@H]2[C@H](CCCN2C(=O)[C@H](c2ccccc2)C2CCCC2)C1 14963854 JXUOAYGKKXIYNC-PZUNEJSGSA-N 431.580 4.509 0 50 IJAA O[C@]1(c2ccc(-c3ccccc3)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCO2 17124226 GCZBIQCMXLAJEH-MHZLTWQESA-N 427.524 4.733 0 50 IJAA COc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(OC)c1 19631405 MIVXPIBJJINGEL-UHFFFAOYSA-N 440.396 4.525 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 239403273 RRMPMONTFVXXLA-HYVNUMGLSA-N 444.597 4.541 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cnn(C)c3C)C2=C1O 888090577 JNWYGIITTQLUBC-QFIPXVFZSA-N 431.540 4.579 0 50 IJAA O=C(OC[C@H]1CC2(CCC2)C(=O)O1)c1nc(-c2ccccc2C(F)(F)F)c2ccccn12 1875343553 MVKVNXJGSJCHDF-CQSZACIVSA-N 444.409 4.663 0 50 IJAA C[C@H]1c2ccsc2CCN1CC(=O)Nc1ccc(Br)cc1Br 2325721763 VYVRJQRKHDGRTB-JTQLQIEISA-N 444.192 4.831 0 50 IJAA COc1ccc(O[C@H]2C(=O)N(c3cc(C)ccc3C)[C@H]2c2ccc(OC)c(OC)c2)cc1 729387 XUJZOPWPXQIPOU-LOSJGSFVSA-N 433.504 4.865 0 50 IJAA S=C(c1ccc(OCc2ccc(Br)cc2)c(Cl)c1)N1CCOCC1 1073061 NNDVHULFZLVINM-UHFFFAOYSA-N 426.763 4.689 0 50 IJAA CCOc1ccc(Cn2nnc(-c3ccc(OCc4ccccc4F)cc3)n2)cc1OCC 1074343 BJJAAVQNFKDUPD-UHFFFAOYSA-N 448.498 4.904 0 50 IJAA Cc1cccc(C)c1OCc1nnc(SCC(=O)c2ccc(Br)cc2)n1C 1115120 YWDQARRZQCGDEC-UHFFFAOYSA-N 446.370 4.748 0 50 IJAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1 1165890 RWGUVAHCUSISBQ-UHFFFAOYSA-N 426.563 4.835 0 50 IJAA Cc1ccccc1NC(=O)COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 2860751 IZTSRHMSPRJSAD-UHFFFAOYSA-N 445.544 4.856 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 2873725 VMLAWIAOMPQFFC-QAPCUYQASA-N 430.386 4.524 0 50 IJAA COC(=O)c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)c1 11775678 UOUPXFFAMQHFEZ-RUZDIDTESA-N 440.499 4.751 0 50 IJAA Cc1[nH]c2ccccc2c1CN1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1 12297414 ZNHVJQSQICVPKH-UHFFFAOYSA-N 431.515 4.901 0 50 IJAA Cc1ccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)s1 12302558 PKVZILVECJAUHN-XMMPIXPASA-N 438.637 4.557 0 50 IJAA CC(=O)c1cc(C(=O)N2CC[C@H]3[C@H](CCCN3C(=O)CCC3CCCCC3)C2)cs1 12453424 BNIJOZZFNVDESI-CTNGQTDRSA-N 430.614 4.764 0 50 IJAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 12456075 XAVHJWHMAWRDAF-SFHVURJKSA-N 449.513 4.930 0 50 IJAA COc1ccc(CC(=O)NC[C@@H]2CCCN(Cc3ccc(C4CCCC4)s3)C2)cc1 14976550 WZSSGCJRLAAPMX-FQEVSTJZSA-N 426.626 4.985 0 50 IJAA COc1ccc2nc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)sc2c1 18212624 PMRQRGFHYCLRAD-MYNGYRLFSA-N 438.508 4.702 0 50 IJAA Cc1ccc(OS(=O)(=O)c2ccc(C)cc2CCc2cc(C)ccc2[S@](=O)O)cc1 25693716 RICHDHFYFLSBIV-UHFFFAOYSA-N 444.574 4.745 0 50 IJAA O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)C1 170634473 KOEGAQISYQFUGA-HNNXBMFYSA-N 434.389 4.941 0 50 IJAA Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)NC1CCC(C(=O)O)CC1 237798505 CIMOUAQSSBENIH-UHFFFAOYSA-N 431.330 4.556 0 50 IJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCC[C@H]2c2cccn2C)cc1 239328968 JXHRYHWWFNUIIJ-IZZNHLLZSA-N 442.563 4.549 0 50 IJAA CN(CCc1noc(-c2ccc(F)cc2)n1)C(=O)c1cc(-c2ccc3ccccc3c2)on1 1857799455 DITQHWWGRFKKNG-UHFFFAOYSA-N 442.450 4.999 0 50 IJAA CC1(C)O[C@H]2[C@@H]3C[C@H](C[C@@H]3C(=O)N=c3cc[nH]c4ccc(Oc5ccccc5)cc34)[C@H]2O1 2325840357 YVSMLOJODLWROD-STDQKEPISA-N 430.504 4.564 0 50 IJAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)c1 1058330 LOMDEZWCJLALIB-ARWYELJZSA-N 425.525 4.989 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2Cl)cc1 2817034 XPKOREDAGOAPQA-UHFFFAOYSA-N 447.000 4.850 0 50 IJAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(Br)c2)c1 2832963 SDGPYCKVTROKTD-UHFFFAOYSA-N 434.359 4.705 0 50 IJAA CSc1nc2ccccc2n1C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 9722459 FWDCYHDKHBUATM-UHFFFAOYSA-N 429.501 4.628 0 50 IJAA COc1ccc(NC(=O)CCC2CCN(C(=O)c3ccccc3SC)CC2)c(OC)c1 14957802 NPHVFTMELOFBLJ-UHFFFAOYSA-N 442.581 4.697 0 50 IJAA Cc1c(C(=O)N[C@@H](C)Cc2ccsc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 15005727 VVFFKHZURDFZQQ-INIZCTEOSA-N 443.576 4.549 0 50 IJAA COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)N2CCCC2)c1C 16426302 BFKZLILATPYXFK-UHFFFAOYSA-N 441.336 4.638 0 50 IJAA CCc1c(C)sc(NC(=O)c2c(Cl)cnn2C)c1C(=O)Nc1ccccc1OC 17098256 YKUJMADZVLODGU-UHFFFAOYSA-N 432.933 4.519 0 50 IJAA COc1ccccc1C(=O)N1CCN(Cc2nc(-c3cccc4ccccc34)oc2C)CC1 20513866 PMJRHGZZJCATHI-UHFFFAOYSA-N 441.531 4.770 0 50 IJAA C[C@@]12C=C3N(CCN1C(=O)O[C@]2(C)Cc1ccccc1)C(=O)O[C@]3(C)Cc1ccccc1 252430656 CFNIYDDQVPAUMY-UODIDJSMSA-N 432.520 4.550 0 50 IJAA COCCn1ccc2c(C(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cccc21 252499651 SDMDFPGEPLGZDE-DEOSSOPVSA-N 438.531 4.878 0 50 IJAA O=C(Nc1cnccc1Oc1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 1875258131 AASFRGVJWGNWPY-UHFFFAOYSA-N 449.466 4.922 0 50 IJAA Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3cccc(F)c3)c2)cc1 754814 AFIBTGBCNXTYME-UHFFFAOYSA-N 429.538 4.952 0 50 IJAA CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O 857566 PFWJAQSTFYMPKS-UHFFFAOYSA-N 438.487 4.877 0 50 IJAA O=C(Nc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1110624 QITMJXXRJLWYHA-UHFFFAOYSA-N 431.311 4.502 0 50 IJAA O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccccc2Cl)CC1 1132624 YQPBHTQJHPGFQJ-UHFFFAOYSA-N 425.743 4.815 0 50 IJAA CCc1ccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccc(Cl)cc2)cc1 1144929 BLAPZGWBCDLNGT-UHFFFAOYSA-N 426.973 4.865 0 50 IJAA O=C(CSc1nnc(CCc2ccccc2)n1Cc1ccccc1)NCc1ccccc1 1159511 MDRORBCTMCSAFN-UHFFFAOYSA-N 442.588 4.520 0 50 IJAA O=C(CSc1nnc(NC(=O)c2ccccc2)s1)Nc1ccccc1C(F)(F)F 2999234 YQPRWXRTUOIHNQ-UHFFFAOYSA-N 438.456 4.540 0 50 IJAA COc1ccc(CCN2C(=O)O[C@](C)(CC(C)(C)c3ccccc3)[C@]2(C)O)cc1OC 4727312 SVSSBZAQWDRMDK-RPBOFIJWSA-N 427.541 4.534 0 50 IJAA COc1ccc(-c2nn(Cc3ccccc3)cc2/C=C2\SC(=S)N=C2O)cc1OC 17101542 FWLREJWSKPGFSX-ODLFYWEKSA-N 437.546 4.945 0 50 IJAA Cc1ccc(-n2cc(CNCCc3nc4ccccc4c(=O)[nH]3)c(-c3cccc(C)c3)n2)cc1 23340313 JCQOCYPBXAIEAV-UHFFFAOYSA-N 449.558 4.725 0 50 IJAA FC(F)(F)c1cccc(N2CCN([C@H]3CCCN(CCCc4ccccc4)C3)CC2)c1 23372896 VYHQTRLWAVDUSN-DEOSSOPVSA-N 431.546 4.925 0 50 IJAA COc1cc(OC)c(CN2CCC[C@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)c(OC)c1 42475846 XUTHZNMWCPORAD-HNNXBMFYSA-N 443.494 4.760 0 50 IJAA CCN1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C(=O)N2CCCCC[C@H]21 169766277 JFDWLNLWVHYQEW-FQEVSTJZSA-N 442.357 4.884 0 50 IJAA COc1ccc(C)cc1-c1csc(NC(=O)[C@@H](C)C2CN(C(=O)OC(C)(C)C)C2)n1 170600158 ZAHGYHQTXOVNNK-AWEZNQCLSA-N 431.558 4.569 0 50 IJAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(F)cc2)[C@H]1C(=O)c1ccccc1 240203801 JTNXADANTWLGDK-TTZMFTMZSA-N 430.475 4.631 0 50 IJAA O[C@@H](Cc1ccc(C(F)(F)F)cc1)CN1[C@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2 2325745478 LZATXVISDIQEJG-ACRUOGEOSA-N 439.905 4.777 0 50 IJAA Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1C 678412 VOCOFHUEPQVHJE-UHFFFAOYSA-N 446.532 4.707 0 50 IJAA COC(=O)c1ccc(COc2ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)cc1 1050371 KUKRZLFOLDWBPV-UHFFFAOYSA-N 446.455 4.843 0 50 IJAA biogenic O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360220 BLBODFKTFONFEC-UHFFFAOYSA-N 446.890 4.936 0 50 IJAA CC(=O)c1cc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)cs1 12706862 PYKQBEAVHXRMMZ-HSZRJFAPSA-N 444.616 4.983 0 50 IJAA CCOc1ccc([C@@H](C)NC(=O)c2ccccc2I)cc1OCC 13669041 VIMHFXPYGMUWKG-CYBMUJFWSA-N 439.293 4.580 0 50 IJAA Cc1noc(C)c1C(=O)NCc1nc(-c2ccccc2NC(=O)CC2CCCC2)oc1C 14978435 UEEZHVUUVBXMQL-UHFFFAOYSA-N 436.512 4.704 0 50 IJAA COc1ccc(-c2nc(CN3CCN(c4ccccc4Cl)CC3)c(C)o2)cc1OC 64120598 AZIWIUXDRCKCQC-UHFFFAOYSA-N 427.932 4.643 0 50 IJAA O=C(O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101360577 RMGUYBFXTMUGFD-LIOHBJMPSA-N 447.490 4.808 0 50 IJAA C[C@@H](NC(=O)CN1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1)c1ccccc1Cl 229765829 QEBBOZLXHQHKGB-NVXWUHKLSA-N 442.922 4.586 0 50 IJAA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1OC 253408791 LBPIBFZHWHHHHR-SFHVURJKSA-N 428.440 4.918 0 50 IJAA biogenic Cc1cccc(-c2ncc(CN3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)cn2)c1 670468604 RZJJOZGLDVYOJW-UHFFFAOYSA-N 427.470 4.954 0 50 IJAA CC1CCN(C(=O)CC[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]2N2CCCC2)CC1 1076052967 KXHBEWVDEGOFSG-VWNXMTODSA-N 432.052 4.665 0 50 IJAA Cc1ccc2nc(C)cc(C(=O)N[C@H](c3ccccc3)c3cccc(S(C)(=O)=O)c3)c2c1 1875264958 JPHQUGUKPMGCNI-RUZDIDTESA-N 444.556 4.775 0 50 IJAA O=C([C@@H]1CSC(c2ccccc2O)=N1)N1CCCN(Cc2ccccc2)c2ccccc21 1875354542 ICPYDLASGKHQBF-NRFANRHFSA-N 443.572 4.698 0 50 IJAA Cc1ncn(Cc2cccc(NC(=O)N3CCN(Cc4ccccc4)C(C)(C)C3)c2)c1C 2325742821 HTCJXHDLKSHMBK-UHFFFAOYSA-N 431.584 4.677 0 50 IJAA O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1 646574 UNDOKYCXEFAYET-UHFFFAOYSA-N 435.496 4.901 0 50 IJAA COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CCCC2 1268183 WGFOVVJLIRJBCA-VOTSOKGWSA-N 425.337 4.693 0 50 IJAA O=C(CCNC(=O)OCc1ccccc1)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 1857640 NIBGOVUZKQSLCH-UHFFFAOYSA-N 443.455 4.682 0 50 IJAA biogenic Cc1ccc(C(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 3118619 XUDSJFZMEUOAAV-HNNXBMFYSA-N 441.163 4.548 0 50 IJAA COc1ccc(OC)c(S(=O)(=O)Nc2cccc([C@H]3OCC(C)(C)[C@@H](C(C)C)O3)c2)c1 8706594 KHFIPJYPRSYWPQ-YADHBBJMSA-N 449.569 4.601 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CCC(Sc3ccc(F)cc3)CC2)(Cc2ccsc2)N1 11815298 BOQASBAIEMRMTJ-HSZRJFAPSA-N 446.613 4.642 0 50 IJAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(Cc2ccc(Sc3nncn3C)o2)C1 11818253 NJZLUDNURUEYRR-HNNXBMFYSA-N 430.961 4.616 0 50 IJAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2ccc(C(C)=O)cc2)cc1 12380110 UIDXQDZWIBBTKH-HZHRSRAPSA-N 448.906 4.961 0 50 IJAA CC(C)Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1 12702886 XKGOAHOWXWGRAM-UHFFFAOYSA-N 444.579 4.740 0 50 IJAA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccnc4ccccc34)s2)c1 14945403 WPQPUYCQZVRBGS-UHFFFAOYSA-N 438.534 4.501 0 50 IJAA O=C(CCS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc(C(F)(F)F)c1 15836906 MSNVVXVREKYSKI-UHFFFAOYSA-N 426.243 4.815 0 50 IJAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c2c1 20177600 VLPKOCFCDYEDOF-UHFFFAOYSA-N 446.469 4.528 0 50 IJAA Cc1ccc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cccc4ccc(C)nc34)CC2)c(C(C)C)n1 1875327077 YMDABBYZKGTVOM-MEMLXQNLSA-N 444.579 4.841 0 50 IJAA O=C(OCCCc1cccnc1)c1ccc(Oc2ccc(F)cc2Br)nc1 2325732145 JEZHUQTVILCOTO-UHFFFAOYSA-N 431.261 4.960 0 50 IJAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 681340 XOKWCIKEDBUEHX-UHFFFAOYSA-N 448.342 4.759 0 50 IJAA Cc1nnc2sc(-c3cccc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)c3)nn12 1067122 NUOKAHQXSMUEOS-JTQLQIEISA-N 448.335 4.874 0 50 IJAA CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc(Cl)c1O 1113223 VVVYGJYQIFWCHY-PDGQHHTCSA-N 433.913 4.868 0 50 IJAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2c(OC)ccc3ccccc23)cc1 1209747 LMQCDSWQDAEEEQ-QHCPKHFHSA-N 447.560 4.679 0 50 IJAA CS(=O)(=O)c1ccc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)sc2c1 8997096 LKOPWBWKERQGNV-UHFFFAOYSA-N 436.558 4.861 0 50 IJAA Cn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccncc1 9236177 OZWSTGUPIFTNLS-UHFFFAOYSA-N 428.732 4.568 0 50 IJAA CC(C)Cn1c(CNC(=O)c2cccc3ccccc23)nnc1SCc1ccncc1 12149988 BOFXNWOTPJEBMZ-UHFFFAOYSA-N 431.565 4.705 0 50 IJAA CC(=O)c1cc(CN2CCC[C@H](C(=O)Nc3ccc(-c4cscn4)cc3)C2)cs1 12590112 OJPBYGNSUKPBSK-SFHVURJKSA-N 425.579 4.925 0 50 IJAA COc1cc(-c2n[nH]cc2CN(C)Cc2ccccc2C(F)(F)F)cc(OC)c1OC 55108436 GJMLFXSURJOMNM-UHFFFAOYSA-N 435.446 4.753 0 50 IJAA CCOC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1c(Cl)cccc1Cl 78579350 NEAGYRGZNJWPLE-HNNXBMFYSA-N 445.140 4.660 0 50 IJAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 100155049 HBJSJJPYDZPGDI-OAQYLSRUSA-N 449.576 4.597 0 50 IJAA O=C(COc1ccc(-c2nnc3n2CCCC3)cc1)Nc1ccc(SC(F)F)cc1 170613173 NJVVWXAGOUMHHH-UHFFFAOYSA-N 430.480 4.614 0 50 IJAA CC(C)C[C@@H]1CC(=O)N([C@]2(C(=O)NC3CCCC3)CC[C@H]3Cc4ccccc4C[C@@H]3C2)C1 254756993 QXIPICBQAYJCPL-PFPNGXIJSA-N 436.640 4.894 0 50 IJAA Cc1cccc([C@@H](CC(=O)N[C@@H]2CCC[C@H]2c2ccc(C(F)(F)F)cc2)NC(N)=O)c1 1875338849 NRNLEEPZJAYHPV-XUVXKRRUSA-N 433.474 4.566 0 50 IJAA O=C(NCc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 657884 XPDUBGXMXGLPBE-STZFKDTASA-N 435.321 4.536 0 50 IJAA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1Cl 1064661 SFJPGTXFSQIXSY-UHFFFAOYSA-N 449.938 4.563 0 50 IJAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)cc2)cc1 1138132 ZINITOVDPDPWIX-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA O=C(COC(=O)c1ccccc1I)c1ccc(Cl)cc1Cl 1171260 ASSHCRIJIJHPJG-UHFFFAOYSA-N 435.044 4.638 0 50 IJAA CCn1cc(-c2ccnc(SCC(=O)N(Cc3ccccc3)c3ccccc3)n2)c(C)n1 2731094 JRWMOSLXKKUUNG-UHFFFAOYSA-N 443.576 4.994 0 50 IJAA CC1(C)CC(NC(=O)COc2ccc(C(C)(C)C)cc2Br)CC(C)(C)N1 2848577 VSWXIJFABATQMZ-UHFFFAOYSA-N 425.411 4.551 0 50 IJAA O=C(NCCc1cscn1)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12385626 PDMFYKSAHXXQIE-UHFFFAOYSA-N 434.005 4.555 0 50 IJAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1F)C(Cl)(Cl)Cl 15777188 RFKGTDLOTHLXMQ-OAHLLOKOSA-N 434.751 4.547 0 50 IJAA COc1cc(NC(=O)COc2ccccc2C)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 22590347 BRKRIQMKFQYRIB-UHFFFAOYSA-N 445.924 4.507 0 50 IJAA C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257357536 ORXKASWXOVPKDV-DHAMROCESA-N 430.629 4.685 0 50 IJAA Cc1ccc(-c2noc(CCCN3C[C@H](CCN4CCCC4=O)c4ccccc43)n2)cc1F 751486425 VSTIQDPNMFYTGA-FQEVSTJZSA-N 448.542 4.733 0 50 IJAA C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)c1ccccc1 670119 VMBKRTFEOCVFOK-CQSZACIVSA-N 433.847 4.569 0 50 IJAA CSc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 1140562 IKKVMPHMABYZNT-UHFFFAOYSA-N 426.563 4.627 0 50 IJAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Br 1177361 LSZXHDVCWUCVTQ-UHFFFAOYSA-N 449.301 4.641 0 50 IJAA CCC[C@]1(O)C[C@H](c2cc(OC)ccc2OC)N[C@H](c2cc(OC)ccc2OC)[C@@H]1C 5952191 GIMAZQRNBHQQHN-KAYCVPKSSA-N 429.557 4.664 0 50 IJAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@@H](c1ccc(OC)cc1)C2 9559843 XOWRRWYOAQTWME-IBGZPJMESA-N 447.531 4.907 0 50 IJAA Cc1ccccc1-c1cccc(CN2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)c1 14994273 KAEZUEKBXMPQOE-XMMPIXPASA-N 443.595 4.591 0 50 IJAA O=C(NCc1cc2ccccc2s1)c1ccc(-c2ccsc2)nc1N1CCOCC1 19300649 IQYOZHNHYWPPLU-UHFFFAOYSA-N 435.574 4.791 0 50 IJAA CC[C@@H](C)CC(=O)N1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23582065 BEZHDVGEWHMJEN-CLOONOSVSA-N 442.623 4.586 0 50 IJAA Cn1nccc1-c1ccccc1OCC(=O)NCCC(c1ccccc1)c1ccccc1 225451761 QAAUVPGNIXUWGU-UHFFFAOYSA-N 425.532 4.804 0 50 IJAA Cc1ccc(Cc2cnc(NC(=O)c3cnn4c(-c5cccnc5)ccnc34)s2)cc1F 1875279430 FEDFTLIGLRVXPX-UHFFFAOYSA-N 444.495 4.538 0 50 IJAA COc1ccc(-n2cc(OCc3nc4ccccc4n3-c3ccc(OC)cc3)cn2)cc1 1875342215 DRSACNIXAVFKMJ-UHFFFAOYSA-N 426.476 4.807 0 50 IJAA CCOc1cc(OCC)c(/C=C2\SC(=O)N(CC(C)C)C2=O)cc1Br 1181707 HJMMSBVBRMSKDO-PXNMLYILSA-N 428.348 4.939 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H](CC)Sc2nc(C)cc(C)n2)sc2c1CCCC2 2746283 ARGHGYMQUYXTBC-HNNXBMFYSA-N 433.599 4.720 0 50 IJAA CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cc(Cl)c(O)c(OCC)c1 2773971 XAZSVFVEKCQKHB-FQEVSTJZSA-N 444.915 4.548 0 50 IJAA Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 2828807 YVORJZKAHIUSBX-UHFFFAOYSA-N 429.549 4.736 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(Cl)cc1 3016797 SYGVIFTZEQERRY-UHFFFAOYSA-N 444.940 4.533 0 50 IJAA O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccc(F)cc1 8603863 WJVXNIUALVURMO-UHFFFAOYSA-N 449.507 4.605 0 50 IJAA c1cc(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)c2cccnc2c1 11909108 FDQIGFIHDKJJMD-OAQYLSRUSA-N 433.625 4.592 0 50 IJAA O=C(/C=C/c1ccccc1Cl)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1 12149015 LENAOPKNNOBVBT-VVJVDFIWSA-N 440.946 4.575 0 50 IJAA CCN(CC)Cc1ccc2c(NC(=O)c3cccc(C)c3C)c(C(=O)OC)sc2n1 12338035 KPDRSPSOLZIHPP-UHFFFAOYSA-N 425.554 4.794 0 50 IJAA COc1cc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc(Cl)c1O 14971731 HHOJAWOFESFVIU-UHFFFAOYSA-N 434.939 4.502 0 50 IJAA C[C@H](Cc1ccccn1)NC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 14999386 SLJFFHUUKWGYNW-JOCHJYFZSA-N 442.607 4.843 0 50 IJAA COc1cc(C=NNC(=S)Nc2ccccc2)ccc1OCCOc1cccc(C)c1 22130559 KPJXBUINTNULFQ-UHFFFAOYSA-N 435.549 4.782 0 50 IJAA Cn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)c2ccccc21 230278423 BBBCUVRVWQGBDA-JEVGIUJPSA-N 431.624 4.923 0 50 IJAA biogenic Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(C)c2oc1=O 253387628 IRJCEXLTHBXXSW-IYARVYRRSA-N 443.540 4.955 0 50 IJAA biogenic FC(F)(F)c1ccc2sc(N3CCOC[C@@H]3c3nnc(-c4ccccc4)o3)nc2c1 253418792 ZUXGMTBWHDWUJG-OAHLLOKOSA-N 432.427 4.943 0 50 IJAA O=C(O)[C@H]1CS[C@H](c2ccc(O)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240847 IIQPJESQDNAUND-DHIUTWEWSA-N 447.512 4.842 0 50 IJAA C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCC([C@H]5C(=O)Nc6ccccc65)CC4)cc3c2C1 1318164841 ANYPCEGVLYDUNA-PUAOIOHZSA-N 427.548 4.881 0 50 IJAA Cc1c(C(=O)Nc2cc(NC(=O)CN3CCCC[C@@H]3C)ccc2F)cnn1C1CCCC1 1323181205 CPLHSEVACVHFNW-INIZCTEOSA-N 441.551 4.511 0 50 IJAA CCOc1cc(C(=O)O)c(Br)c(Br)c1OCc1ccccc1 1857525995 IMVDQNODUNLZKN-UHFFFAOYSA-N 430.092 4.888 0 50 IJAA Cc1cc(NC(=O)C[C@@H](CN)c2ccc(Br)s2)ccc1-c1ccncc1 2325862172 LTJZBZIFMIAACU-HNNXBMFYSA-N 430.371 4.952 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)cc3)cs2)cc1Cl 1156896 BKBDIKVGJYAYJR-UHFFFAOYSA-N 447.969 4.998 0 50 IJAA CCOc1ccc(N[C@@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)cc1 2819393 SCXXOMIXPOVDLZ-FQEVSTJZSA-N 437.517 4.626 0 50 IJAA CC(C)(C)C(=O)Nc1cc(C(=O)Nc2ccccc2O)cc(C(=O)Nc2ccccc2O)c1 3144207 XCNNKGWSMZROTN-UHFFFAOYSA-N 447.491 4.587 0 50 IJAA COc1ccc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2OC)n1 8432223 GJIWPALFSQATGH-UHFFFAOYSA-N 446.290 4.910 0 50 IJAA CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)cc1 8611398 QSTFOGRWWUWCGT-UHFFFAOYSA-N 441.535 4.875 0 50 IJAA COc1ccccc1/C=C/CN(C)Cc1nnc(SCc2ccccc2Cl)n1C 11910893 RIGQFZOAFDWIQR-DHZHZOJOSA-N 428.989 4.915 0 50 IJAA CO[C@H](C(=O)N1CCC[C@@H](c2nc(SCc3ccccn3)ncc2C)C1)c1ccccc1 12098947 LXIGWATWWXQYGU-OFNKIYASSA-N 448.592 4.566 0 50 IJAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 12326956 WVQIAAQSPIFANL-DEOSSOPVSA-N 446.595 4.878 0 50 IJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 13030079 XAUIXWCNZPPPRM-HUUCEWRRSA-N 433.913 4.851 0 50 IJAA COCCn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)ccc21 252488856 JAQMISTZBJDOEW-DEOSSOPVSA-N 438.531 4.878 0 50 IJAA O=C(O)COc1ccccc1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1cccc(F)c1 409415586 RADCNDCVFYWAHW-IBGZPJMESA-N 444.462 4.766 0 50 IJAA O=C(Cc1csc(-c2cccc(F)c2)n1)N1CCC(n2ccc(C(F)(F)F)n2)CC1 487402538 HPWSZBTYHJWHNM-UHFFFAOYSA-N 438.450 4.571 0 50 IJAA NC(=O)[C@]1(c2ccccc2)CCN(C(=O)N[C@@H](CCCc2ccccc2)c2ccccc2)C1 1311594594 UGVDAIASVRJFTH-LBNVMWSVSA-N 441.575 4.589 0 50 IJAA CC[C@H](Cc1ccccc1)C(=O)N1CCC[S@](=O)(=NC(=O)[C@H]2CCC(C)=C(C)C2)CC1 2332238677 HPASOKRAPFAPIL-IKBQMQIHSA-N 444.641 4.619 0 50 IJAA O=C(COC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1 896152 DCKBYWBQURJCEG-XMMPIXPASA-N 443.499 4.881 0 50 IJAA CC(C)c1cc(I)ccc1NC(=O)Cn1cc(C=O)c2ccccc21 1130923 HXSWROCOSMHJIB-UHFFFAOYSA-N 446.288 4.821 0 50 IJAA CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 1144761 SNZXHWRXLLKPRL-UHFFFAOYSA-N 428.598 4.644 0 50 IJAA Cc1ccc(-n2nnnc2SCc2cccc(I)c2)cc1Cl 1185445 XIPMQUKRHLSWTM-UHFFFAOYSA-N 442.713 4.521 0 50 IJAA Cc1ccc(Cl)cc1N(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccccc1 2816072 VKBWDTLXCPFGFG-UHFFFAOYSA-N 447.000 4.850 0 50 IJAA O=C(/C=C/c1cccs1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 15067422 PTDCFQWIJYHOPP-DGSRBQDKSA-N 442.600 4.820 0 50 IJAA CCCCN(C)C(=O)c1sc2ncnc(NCc3cccc(OC)c3OC)c2c1C 15067460 HISYDRXTLKIBNY-UHFFFAOYSA-N 428.558 4.501 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 19645172 JMGXPSICSAALHX-ZACQAIPSSA-N 446.613 4.719 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)Cc1nc(-c2ccccc2)no1 200557904 FOIOJMMQZHQSNB-UHFFFAOYSA-N 438.871 4.714 0 50 IJAA CCCCCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 230136280 MQGRWPHCKCMKFT-IMRHEYAYSA-N 444.553 4.558 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 245227591 KOWNRXAXXUDPOP-FVQBIDKESA-N 446.613 4.621 0 50 IJAA CCOC(=O)[C@@H]1C[C@@]2(CC[C@@H]3[C@H]4CC=C5C=C(OC)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 253499504 ISJDXRXJTVVHGY-BOFFOEFUSA-N 428.569 4.954 0 50 IJAA biogenic CC1CCN(c2ccc(NC(=O)CCC(=O)N3Cc4cc(F)ccc4C[C@H]3C)cc2)CC1 1875259755 IZJDPAIBTOYBBW-LJQANCHMSA-N 437.559 4.754 0 50 IJAA Cn1c(=O)ccc2c(NC(=O)N[C@H]3c4ccc(Br)cc4CC3(C)C)cccc21 1875341428 SKXRSQZYBKBMAC-FQEVSTJZSA-N 440.341 4.746 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)N(C)Cc3ccccc3)cc2)S(C)(=O)=O)cc1C 652977 SSVJRDFRKXBCGX-UHFFFAOYSA-N 436.577 4.542 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 1448417 CHWXZBAEMSSPMQ-XZOQPEGZSA-N 427.522 4.652 0 50 IJAA COc1ccc(C(=O)NCCCSc2nc(C(C)(C)C)cc(C(F)(F)F)n2)cc1 2881944 AIBXILPRSFRAHG-UHFFFAOYSA-N 427.492 4.714 0 50 IJAA CCN(CC)CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 8951192 XGBYQBZMJPLPNN-UHFFFAOYSA-N 443.638 4.732 0 50 IJAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2cccc(Cl)c2)CC1 11788931 HAZOSIPRTMUROU-QFIPXVFZSA-N 448.941 4.950 0 50 IJAA COc1ccc(NC(=O)CCC2CCN(Cc3csc(C(C)=O)c3)CC2)c(OC)c1 11879976 QZTZKSDPROSBQK-UHFFFAOYSA-N 430.570 4.599 0 50 IJAA COc1ccc(CCN2CCC(CN(C)Cc3ccc(OC)c(OC)c3Cl)CC2)cc1 12198737 HBXANENNAGTEGM-UHFFFAOYSA-N 447.019 4.752 0 50 IJAA COc1ccc(-c2ccc(C(=O)NC[C@H]3Cc4cccc(-c5ccncc5)c4O3)o2)cc1 12248015 IGHLRSSRBMDBQP-OAQYLSRUSA-N 426.472 4.751 0 50 IJAA COc1ccc2c(c1)c(CC(=O)Nc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1 13809411 DTAPHQYAZUTCIG-UHFFFAOYSA-N 433.895 4.876 0 50 IJAA in-vitro Cc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN(Cc2nc4ccccc4s2)CC3)cc1 14995608 KHFOZJNKLZVJBU-OAQYLSRUSA-N 449.620 4.744 0 50 IJAA COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)no2)cc1 15859984 CJHKRMISPOKNCN-HXUWFJFHSA-N 425.554 4.615 0 50 IJAA COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)c1 19227165 WOYLHCUDKKWPCF-SQUSKLHYSA-N 434.511 4.877 0 50 IJAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NC2CCN(Cc3cccnc3)CC2)C1 19228810 NKCUSVUEPYJYJN-XMMPIXPASA-N 433.575 4.674 0 50 IJAA COc1cc(CN(C(=O)c2cccs2)C2CCCC2)cc(OC)c1OC[C@H]1CCCO1 20272313 KJCGEOZDGUIBIZ-LJQANCHMSA-N 445.581 4.908 0 50 IJAA Fc1ccc(-c2csc3ncnc(N4CCN(CCOc5ccccc5)CC4)c23)cc1 54290413 MITRGFQKFXLBFG-UHFFFAOYSA-N 434.540 4.698 0 50 IJAA CCOc1cc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(C)cc3)OC4)n2)ccc1OC 263617956 QPTLOVZEJSXWRO-QFIPXVFZSA-N 432.480 4.587 0 50 IJAA CCN(C)C[C@@H]1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 479943264 VKSUWNCKKIKIKC-HNNXBMFYSA-N 446.473 4.631 0 50 IJAA O=C(c1csc([C@H]2CCCO2)n1)N1CCc2cc(OCc3cccc(F)c3)ccc2C1 2325826768 MGIGNLYEYFECKW-JOCHJYFZSA-N 438.524 4.911 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl 1052354 JUYFJYBDJQXMKE-UHFFFAOYSA-N 435.332 4.724 0 50 IJAA CC1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 1108519 XSBLIARCCSLELO-UHFFFAOYSA-N 432.387 4.812 0 50 IJAA COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)o1 1167655 UAFVEGDZNSNQLS-UHFFFAOYSA-N 439.537 4.575 0 50 IJAA O=c1oc2ccccc2cc1-c1nnc(Nc2ccccc2I)s1 1183616 YWPWOWBAUBELOK-UHFFFAOYSA-N 447.257 4.660 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccncc2)cc1 2389730 MEHSXNNQKRCPFR-UHFFFAOYSA-N 433.512 4.816 0 50 IJAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 2869391 JCNCROJLINETOE-LJQANCHMSA-N 438.549 4.889 0 50 IJAA CC(C)CC(=O)N[C@@H](Nc1ccccc1I)C(Cl)(Cl)Cl 3051562 ANSWTUWRQCMHCO-GFCCVEGCSA-N 449.547 4.562 0 50 IJAA O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2Br)c1 8993791 UJQORGVOLZKBER-UHFFFAOYSA-N 439.265 4.652 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(F)cc1 9526217 NXWWQNRARJIERT-UHFFFAOYSA-N 437.902 4.694 0 50 IJAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 11715478 XHUBUMMMEBRNQX-GOSISDBHSA-N 442.478 4.842 0 50 IJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cn3ccccc3n2)c(F)c1 12445274 SFMPCCNUSQTTCS-VWLOTQADSA-N 440.478 4.751 0 50 IJAA COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3cccc(Cl)c3Cl)n2)c1 16399976 XLNDJDBXPQGUHN-UHFFFAOYSA-N 439.324 4.527 0 50 IJAA CCn1nccc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(CC(C)C)cc1 20614256 WQZQBJGRONLSOA-UHFFFAOYSA-N 425.598 4.535 0 50 IJAA Nc1nc(NC(=O)c2cccc(Cl)c2Cl)nnc1-c1cccc(Cl)c1Cl 77291393 RDUGDEWOUWFKPL-UHFFFAOYSA-N 429.094 4.987 0 50 IJAA in-vitro C[C@H]1c2ccc(F)cc2CCN1C(=O)c1ccnc(N2CCC[C@@H](Cc3cccnc3)C2)c1 1875356213 KTASPNDJRFXWTE-FPOVZHCZSA-N 444.554 4.834 0 50 IJAA Cc1cccc([C@@H]2CCN(C(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)[C@H]2C(=O)O)c1 2325852041 QSRYQXBQERWQCG-NZQKXSOJSA-N 425.488 4.621 0 50 IJAA C[C@@H](OC(=O)c1ccc2c(c1)N(C)CC2)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 2325860793 UJJRWRWNZJNHCE-SNVBAGLBSA-N 427.715 4.823 0 50 IJAA O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(F)c1)c1ccc(Cl)cc1 1156477 CKNWIVDPPLKEMI-UHFFFAOYSA-N 428.876 4.967 0 50 IJAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(C)ccc2C)c(OC)c1OC 1428358 RHLWJTLNRVSCIL-UHFFFAOYSA-N 434.492 4.834 0 50 IJAA CCCC[C@]1(C2CCCCC2)Cc2ccccc2-c2nc(SCC(N)=O)[nH]c(=O)c21 9333972 MAZBSPJVUDEZSL-XMMPIXPASA-N 425.598 4.579 0 50 IJAA COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3ccco3)c3ccc(C)cc3)n2)cc1 12080332 OBDZDGJHXPRWBU-NRFANRHFSA-N 448.548 4.922 0 50 IJAA O=C(NC[C@@H]1Cc2cc(-c3cnccn3)ccc2O1)c1ccc(-c2ccc(F)cc2)cc1 12162064 JDPUFGSJNVRDMB-QHCPKHFHSA-N 425.463 4.683 0 50 IJAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)N1CC=C(c2ccc(F)cc2)CC1 12454357 OQPHQVNZPKDOFS-UHFFFAOYSA-N 430.483 4.529 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2sc(C)nc2C)CC1 12590326 DYCGDHVPBWHFBE-UHFFFAOYSA-N 429.630 4.779 0 50 IJAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccoc2)CC1 14972732 ZNPUSBUSIANLLM-HHHXNRCGSA-N 433.596 4.647 0 50 IJAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1cccc(Br)c1 16677718 OLTPEZCPQXVRDX-QFIPXVFZSA-N 448.368 4.955 0 50 IJAA CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1 43130789 QDDQIPUKAXBMBX-UHFFFAOYSA-N 435.564 4.963 0 50 IJAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccco1)CC(=O)O3 254816834 RWCVMLCYBFWAQS-YJBOKZPZSA-N 438.476 4.908 0 50 IJAA biogenic CC(=O)N1CC2=C(C1=O)[C@H](c1cccc3cccnc13)c1cn(C(C)C)c3cccc(c13)N2 263585412 IHWNONWYHAKRGW-HSZRJFAPSA-N 436.515 4.971 0 50 IJAA biogenic Cc1ccc([C@@H]2OCCC[C@@H]2CNC(=O)c2csc(I)c2)cc1 464902968 UIVNQDOMSDLRSS-PBHICJAKSA-N 441.334 4.559 0 50 IJAA CCOc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Br)cc3n2)cc1 1210905 ZDAOBENZQDGMPO-UHFFFAOYSA-N 437.297 4.834 0 50 IJAA O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2 3645396 NAGKYJATVFXZKN-UHFFFAOYSA-N 430.888 4.641 0 50 IJAA in-vitro O=C(Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1)c1cccc(Cl)c1 8830896 WNHUASOYKRADIL-UHFFFAOYSA-N 431.970 4.917 0 50 IJAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc(Cl)c2)CC1)c1ccccc1 12385643 ATJJFEYUUQKVSR-HSZRJFAPSA-N 438.959 4.700 0 50 IJAA O=C1CCCN1CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1 12471668 QNLCABIGMROIKX-RUZDIDTESA-N 435.955 4.698 0 50 IJAA COCCN(Cc1[nH]c2ccccc2c1C)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 14976039 UZKJRBWJIXONRL-QFIPXVFZSA-N 431.624 4.804 0 50 IJAA COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(I)c1OC 15016314 VBCTXPJSKHFOIK-SOFGYWHQSA-N 433.245 4.733 0 50 IJAA CC1(C)C[C@H](NCc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)CCO1 15067420 CKMUXCIEEXRDIW-HXUWFJFHSA-N 438.499 4.729 0 50 IJAA CCOC(=O)/C=C1\N[C@]2(C)CCCC[C@@H]2[C@@]12C=C(C)[C@@H](c1cc(C)ccc1OC)CC2=O 253471647 WQVSDWDDNOWAJV-KEAVEAIBSA-N 437.580 4.992 0 50 IJAA O=C(NC[C@@H](c1ccccc1)N1CCc2sccc2C1)c1cccc(Cn2ccnc2)c1 410351775 HLMHKYFBHZFHDG-DEOSSOPVSA-N 442.588 4.522 0 50 IJAA CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)c2coc3c(F)c(Cl)ccc23)c1 2325875624 YBWGOXKOUGORRY-GFCCVEGCSA-N 438.908 4.696 0 50 IJAA O=C(CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccc(Cl)c(Cl)c1 973322 BRBZNNOVJYXMOL-OAHLLOKOSA-N 443.739 4.651 0 50 IJAA CCc1cccc(C)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 1143928 CTVYXOCNIRSRBT-UHFFFAOYSA-N 426.513 4.531 0 50 IJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2 1191429 RSQYXSPHLOXREG-KRWDZBQOSA-N 445.342 4.925 0 50 IJAA COc1cccc(OCCOc2ccc(/C=C3/N=C(c4cccc(C)c4)OC3=O)cc2)c1 2822795 XWEPRVUPDNAUKE-LFVJCYFKSA-N 429.472 4.806 0 50 IJAA CCC(=O)Nc1cc(C(=O)OCc2ccc(S(=O)(=O)c3ccccc3)cc2)ccc1C 2845112 AQPQBCUZJMLMCZ-UHFFFAOYSA-N 437.517 4.533 0 50 IJAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1cccc(C(F)(F)F)c1 2860608 VRAGBYZFAJYVII-UHFFFAOYSA-N 429.423 4.783 0 50 IJAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)n1 11784944 QURPJPSQDARNIY-QHCPKHFHSA-N 437.547 4.581 0 50 IJAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)Cn1nccc1C)C2 14994638 XRBGHTHLEAQZLM-UHFFFAOYSA-N 433.533 4.503 0 50 IJAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(C)c1 20357043 TYQKYMNWOYYYKC-UHFFFAOYSA-N 437.590 4.864 0 50 IJAA O=C(c1ccc(Cl)cc1)C1CCN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC1 170619496 KQVAXZFTIJXUSX-UHFFFAOYSA-N 432.303 4.900 0 50 IJAA Cc1c(CCC(=O)N[C@@H]2CCCc3c2[nH]c2ccc(F)cc32)c(=O)oc2c(C)c(O)ccc12 252488426 IRQUGDVLCARSNJ-OAQYLSRUSA-N 448.494 4.862 0 50 IJAA O=c1c(=Cc2ccc(-c3ccccc3Cl)o2)sc2nc(-c3cccc(Cl)c3)nn12 254522488 NBUHPHMLMVYPMS-UHFFFAOYSA-N 440.311 4.933 0 50 IJAA COCc1cc(C)nc2sc(-c3nc(-c4ccc5c(c4)OCO5)no3)c(-n3cccc3)c12 1848444163 ROPUWCPTWWKMKN-UHFFFAOYSA-N 446.488 4.988 0 50 IJAA O=C(N[C@@H](CNC(=O)[C@H]1CC12CC2)c1ccc2ccccc2c1)c1cncc2ccccc12 1875361601 WLFXQHPVNZUUEJ-RPBOFIJWSA-N 435.527 4.775 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1 655243 PCLFJIZILWJZBL-JOCHJYFZSA-N 431.389 4.631 0 50 IJAA Cc1nn2c(C)c(C(=O)NCc3ccc(OC(C)C)cc3)cnc2c1-c1ccc(F)cc1 8603178 DWIABCUUGRAKCG-UHFFFAOYSA-N 432.499 4.869 0 50 IJAA C[C@H](c1nccs1)N(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 12022283 WBMDSGSCHXXUFD-QGZVFWFLSA-N 432.549 4.977 0 50 IJAA Cc1nc(C)c(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)s1 12442817 NVDUUWFGUABYJH-UHFFFAOYSA-N 439.547 4.805 0 50 IJAA COc1cc(OC)c(OC)cc1CN1CCC[C@H](c2n[nH]cc2-c2ccc(F)c(F)c2)C1 42972092 JRNRAAVGEHLZAB-INIZCTEOSA-N 443.494 4.760 0 50 IJAA c1ccc(C(c2ccccc2)c2noc(CN3CCCC[C@@H]3CCn3ccnc3)n2)cc1 67491413 QAWAZXVILFINJW-HSZRJFAPSA-N 427.552 4.891 0 50 IJAA CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(C)c2)CC1 225540415 HITYARSTSMOFNZ-UHFFFAOYSA-N 430.614 4.645 0 50 IJAA C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 229513238 WPKOZKGOMNWHLP-WZONZLPQSA-N 427.976 4.731 0 50 IJAA Cc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 244816827 SPFVZACNGAUKRH-BCCVMWATSA-N 426.512 4.801 0 50 IJAA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245254817 CFQMZJGTRPLWLR-MLCQCVOFSA-N 448.950 4.598 0 50 IJAA C[C@@H]1CCN(c2nc3ccccc3c(=NCc3ccccc3)[nH]2)CCN1Cc1ccccc1 2325866386 JETVXMPLKHLRAC-JOCHJYFZSA-N 437.591 4.765 0 50 IJAA Cc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1C 832406 OMAJCDUSRJZFEQ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c(OC)c1 1113049 PUPSXGNQDGKVRR-UHFFFAOYSA-N 442.471 4.943 0 50 IJAA CSc1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1119375 ZCJVNNCHWGSTJS-UHFFFAOYSA-N 442.562 4.606 0 50 IJAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2cc(Cl)c(O)c(Cl)c2)NC(=S)N1 1126833 KIHSFIHXYLMLSZ-KRWDZBQOSA-N 436.364 4.747 0 50 IJAA Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)Nc1ccn(Cc2cccc3ccccc23)n1 2795606 SADNBBHRAJENGH-OAHLLOKOSA-N 441.457 4.883 0 50 IJAA COc1cccc2c1OCCCN([C@H]1CCC(=O)N(Cc3cccc(Cl)c3)CC1)C2 12205379 GADKITIIJPGFEZ-NRFANRHFSA-N 428.960 4.514 0 50 IJAA COc1ccc(-n2c(CNC(=O)[C@@H](c3ccccc3)C3CCCC3)nnc2SC)cc1 12248039 SPPCJRYOCMEULO-QFIPXVFZSA-N 436.581 4.588 0 50 IJAA COc1ccccc1-c1ncc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)cn1 55358303 NLPADQCMHABLJU-SFHVURJKSA-N 431.565 4.521 0 50 IJAA COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1=C2CC[C@@]2(C)C(=O)CC[C@@H]12 169620872 FJZWJWKNZPCVAV-WIOPSUGQSA-N 437.561 4.745 0 50 IJAA O=C(CCc1ccc(OC(F)(F)F)cc1)N1CCC(O)(c2ccccc2Cl)CC1 170614754 DVJHSVLRHWILIT-UHFFFAOYSA-N 427.850 4.681 0 50 IJAA Cc1ccc([C@H](O)CN[C@@H]2C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)cc1 252513119 XKHLZEVQOVFCAZ-DRLORSAXSA-N 438.568 4.521 0 50 IJAA c1ccc2c(CCCc3nc4nccc(-c5ccc6c(c5)OCCCO6)n4n3)c[nH]c2c1 253414755 YMCIGHFYHBKYEH-UHFFFAOYSA-N 425.492 4.609 0 50 IJAA FC(F)(F)c1cc(NCc2ccccc2-c2ccc(Cn3ccnc3)cc2)n2ncnc2n1 301183623 ITRCIKIDDCZLPT-UHFFFAOYSA-N 449.440 4.667 0 50 IJAA Cc1ncsc1CN(Cc1ccccc1)C(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 1506415188 AEHASKACDFRUQS-GOSISDBHSA-N 439.968 4.687 0 50 IJAA CC[C@H](NC(=O)N[C@@H](C)c1csc(C2CC2)n1)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875258012 KKJHLAPYGNJODE-KCTSRDHCSA-N 427.492 4.912 0 50 IJAA C[C@@H]1[C@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)CCN1C(=O)c1cc(F)cc2ccncc12 2325839186 LHUQKDCFEQEPIK-MZNJEOGPSA-N 447.554 4.633 0 50 IJAA CC[C@H](OC(=O)c1ccc(C)c(N2C(=O)c3ccccc3C2=O)c1)C(=O)c1ccccc1 1121484 IJGVWRPKAIPAKU-QFIPXVFZSA-N 427.456 4.614 0 50 IJAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 1139153 NMIZFIUKASEIEK-UHFFFAOYSA-N 441.505 4.788 0 50 IJAA CN(c1ccc(C(=O)Nc2c(F)cccc2F)cc1)S(=O)(=O)c1ccc(Cl)cc1 2876822 CCUJCGYXJFFDFK-UHFFFAOYSA-N 436.867 4.696 0 50 IJAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1cccc(Cl)c1 2979008 ZDAPLGKGKBBVMA-UHFFFAOYSA-N 442.331 4.854 0 50 IJAA Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@H]1c1nc2ccccc2n1C 12301378 WVZRINIQXINAMC-QHCPKHFHSA-N 444.970 4.898 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCCc2ccc(F)cc2)c1 12596694 WRUCZRQYHGRDPI-UHFFFAOYSA-N 440.559 4.593 0 50 IJAA Cc1cccc(-n2cc(CN3CCN(c4ccccn4)CC3)c(-c3cccc(F)c3)n2)c1 12835765 HYEWJEWBPMYXKI-UHFFFAOYSA-N 427.527 4.704 0 50 IJAA COc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC 16346042 XFFBEOFDKMPUDM-UHFFFAOYSA-N 440.396 4.525 0 50 IJAA CN(C)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21 71767318 BZVGBUPMDXBNTH-AREMUKBSSA-N 433.983 4.971 0 50 IJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4c(C)[nH]c5ccccc45)N(c4ccccc4)O[C@H]3C2=O)c1 226909624 JLBMDPCAVYQBTR-ISJGIBHGSA-N 437.499 4.836 0 50 IJAA CCCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 239046355 FOTQBDJFXVYFGN-RNIPGJKVSA-N 439.533 4.752 0 50 IJAA COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1 263586050 PFHNMVHBGDFWOD-XMMPIXPASA-N 443.547 4.896 0 50 IJAA biogenic CCC(C)(C)C1CCC(C(=O)N[C@@H]2CCC[C@H]2NC(=O)[C@@]2(COC)CC=CCC2)CC1 2325828713 PDHDFPRUUFHOKW-AJZDSMEDSA-N 432.649 4.755 0 50 IJAA Cc1oc2ccccc2c1Cc1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1 2325863414 IXXJNCRAFVXJFO-UHFFFAOYSA-N 436.265 4.986 0 50 IJAA CCc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 1163262 BJSQPBFZTUUSNC-UHFFFAOYSA-N 440.540 4.526 0 50 IJAA COc1ccc2nc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CCCC4)sc2c1 2995721 RWGCMGJGYWAXMI-UHFFFAOYSA-N 447.516 4.527 0 50 IJAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC2CCN(Cc3ccccn3)CC2)cc1 12448118 GMPMOEJJBUOFJK-RUZDIDTESA-N 445.611 4.544 0 50 IJAA COc1ccc(N[C@H]2CCCN(C3CCN(c4ccc(F)cc4C)CC3)C2)cc1OC 15063919 PDKVZCBUOKCRFD-NRFANRHFSA-N 427.564 4.697 0 50 IJAA COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)c(C)c4)cc3n2)cc1 15769025 XTDMLEUSOQOUKW-UHFFFAOYSA-N 436.899 4.717 0 50 IJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccccc4)O[C@H]3C2=O)cc1 229975238 WZGPSKSACMITHU-BHDDXSALSA-N 434.517 4.588 0 50 IJAA CCOc1ccc(-n2c(Sc3ncnc4sccc34)nnc2-c2ccncc2)cc1 301069366 FCLOXSWCDBNGJL-UHFFFAOYSA-N 432.534 4.884 0 50 IJAA O=C1c2cc(Cl)ccc2N[C@@H](c2ccc(OCCN3CCCC3)cc2)N1CC1CC1 888096167 VXTTVTOADDZLMN-HSZRJFAPSA-N 425.960 4.791 0 50 IJAA C[C@]1(O)CCOC2(CCN(C(=O)c3ccccc3SCc3ccc(F)cc3)CC2)C1 1704303360 IDFWZOHADNMMHA-QHCPKHFHSA-N 429.557 4.654 0 50 IJAA O=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCc2ccc(OC(F)F)cc2C1 1875253592 UANLYNVIACFWLA-UHFFFAOYSA-N 443.519 4.699 0 50 IJAA Cc1cc(N2CCN(CCCc3ccccc3)C[C@H]2CC(C)C)nc(=O)n1-c1ccccc1 1875357683 QXFXRLNKOFCTBB-AREMUKBSSA-N 444.623 4.710 0 50 IJAA O=C(NC[C@H](NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1)c1cccnc1 1875360975 OJIUYXXTLGUBCZ-SANMLTNESA-N 446.510 4.684 0 50 IJAA CCOc1cc2[nH]c(=S)n(C3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OCC 3010187 BYZRUFPDIGIPLF-UHFFFAOYSA-N 439.581 4.694 0 50 IJAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCn2ccnc2C)cc1 11663269 BJESYJVFMIGYKG-SANMLTNESA-N 428.536 4.636 0 50 IJAA CSc1ccccc1OCc1cc(C(=O)NCCc2cccc(C(F)(F)F)c2)no1 11873889 BVZZPOLYKBBVDQ-UHFFFAOYSA-N 436.455 4.967 0 50 IJAA C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 12385115 HTRJOAJSWQTQDS-ROUUACIJSA-N 438.572 4.879 0 50 IJAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 12649726 OCVHAAHRTWPZHY-DHIUTWEWSA-N 445.519 4.946 0 50 IJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2sccc2C)O3)n1 14881605 MCQZQBQLJGBFAI-CQSZACIVSA-N 431.970 4.622 0 50 IJAA O=C(CCC1CCN(C(=O)c2csc3c2CCCC3)CC1)N1CCc2ccccc2C1 14956479 MOMSPIDHUUQNHN-UHFFFAOYSA-N 436.621 4.844 0 50 IJAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1Cc1ccccc1 100722289 FLZQMQNJFHDFPB-BHIFYINESA-N 436.870 4.526 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H]([C@H]4CCOC4)C3)c12 441566538 DRFZKONYEBQFIN-HOTGVXAUSA-N 445.441 4.716 0 50 IJAA Cc1sc(-c2cccnc2)nc1NC(=O)c1nccnc1-c1nc2ccccc2s1 1875256045 IEDHLZKNBAVXFM-UHFFFAOYSA-N 430.518 4.833 0 50 IJAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)[C@@H](O)Cc1ccccc1 2325825556 UWPLLXMYLCRECR-JTHBVZDNSA-N 442.342 4.738 0 50 IJAA O=C(Nc1ccc(Cl)cc1C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1Cl 644218 MAATZQMBXJYFQN-CYBMUJFWSA-N 427.715 4.808 0 50 IJAA Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1C 683439 DHPAVEBEWFJCDK-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 1129797 UXQOPSNQJFZHAL-UHFFFAOYSA-N 441.380 4.650 0 50 IJAA CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1 1136701 VSLDAMUKFJBQMN-UHFFFAOYSA-N 428.897 4.596 0 50 IJAA C[C@H](C(=O)Nc1ccc(F)cc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1157308 JVKAVRNLNWORFJ-OAHLLOKOSA-N 446.475 4.550 0 50 IJAA CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H](C)Cc1ccc(OC)cc1 3813087 VYVKHNNGDFVQGA-LJQANCHMSA-N 429.557 4.603 0 50 IJAA biogenic,world COc1ccc(OC)c(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)c1 12419823 IKMFXDYWGRUHLL-JWGURIENSA-N 440.524 4.655 0 50 IJAA CC(=O)c1cc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)cs1 12709905 UWDYWOUBEGNXCU-UHFFFAOYSA-N 436.581 4.604 0 50 IJAA Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1S(=O)(=O)Nc1cccc(C)c1C 16425907 AMBOZXQWGFXVKQ-UHFFFAOYSA-N 430.476 4.943 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OCCO)cc2)c1 20233814 RSARVIMGMMHSEJ-HHHXNRCGSA-N 428.532 4.695 0 50 IJAA CCN(C(=O)NCc1ccccc1CN1C[C@H](C)O[C@@H](C)C1)[C@H](C)c1ccc(F)cc1 230218420 HAIXMYNCVYUPOC-SLFFLAALSA-N 427.564 4.728 0 50 IJAA CCOC[C@H]1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)C1 747929432 IKBMLFIGACDWFK-HNNXBMFYSA-N 440.341 4.558 0 50 IJAA CC1(C)[C@@H](c2cc(F)c(F)c(F)c2)CCN1C(=O)NC[C@@]1(C)COc2ccccc2O1 1470919444 TZYPNIIRFABVJE-CMJOXMDJSA-N 434.458 4.612 0 50 IJAA CCC[C@H]1CCc2c(sc(NC(=O)Cc3ccc(Br)cc3)c2C(N)=O)C1 679903 ZLMKQTPPLKQDFE-LBPRGKRZSA-N 435.387 4.696 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(C)c(Cl)c1 1112331 MSFJVMYKCFKEBB-UHFFFAOYSA-N 443.960 4.616 0 50 IJAA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)c1ccccc1 1117496 BHPSWXGYXDLLSQ-NRFANRHFSA-N 447.874 4.959 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccccc2Cl)cc1 1152649 RZNYIZSDOCQQTD-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOc1ccc(N2C(=O)C[C@H](Sc3nc4ccc(OCC)cc4s3)C2=O)cc1 1173796 SDFIPMIGUKEEOE-SFHVURJKSA-N 428.535 4.518 0 50 IJAA CCc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2875500 MJFIWQVASOZMNA-FQEVSTJZSA-N 436.577 4.630 0 50 IJAA CCN(Cc1nonc1C)C(=O)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641379 OTPXJHLBNVEDDJ-UHFFFAOYSA-N 429.436 4.504 0 50 IJAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)/C=C/c1cccs1)C2 14879364 OQWRENSOPVPOED-FNORWQNLSA-N 426.925 4.907 0 50 IJAA Cc1ccc(C(=O)N(Cc2ccc(OCCc3ccccn3)cc2)C[C@@H]2CCCO2)s1 14884966 GLYHOJKNSSIRBH-QHCPKHFHSA-N 436.577 4.894 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)Cc2ccccc2F)C3)s1 15002115 FHXUOLMGCRAYLK-KRWDZBQOSA-N 427.472 4.558 0 50 IJAA C[C@@H](NC(=O)CSc1nnc(-c2ccc(OC3CCCC3)cc2)n1C)c1ccccc1 17100676 HZKTZBBFMAXFHC-QGZVFWFLSA-N 436.581 4.773 0 50 IJAA Cc1ccnn1C[C@H](C)CNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20615947 ZATYTNQDTRMATJ-CYBMUJFWSA-N 447.486 4.677 0 50 IJAA Cn1cc(CN2CCN(Cc3cccnc3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 23374876 FIVBJHJWUYKAEN-UHFFFAOYSA-N 439.563 4.592 0 50 IJAA CC(C)Oc1ccc(NC(=O)N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)cc1 225852255 NELRONPRYMNAOY-UHFFFAOYSA-N 438.446 4.888 0 50 IJAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C1=O 230081326 UZHWSKWLWRXIMO-BHDDXSALSA-N 436.870 4.839 0 50 IJAA CC(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 731955222 CPDUJARZJKMUTR-UHFFFAOYSA-N 437.496 4.803 0 50 IJAA O=C(N[C@@H]1CCCC[C@@H]1CNC(=O)[C@@H](F)CC1CCCCC1)c1cc2c(o1)CCCC2 2325824950 WVFFPIUWDFDYNM-QHAWAJNXSA-N 432.580 4.872 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 658183 HCDVTKVLCWGYAF-UHFFFAOYSA-N 441.380 4.956 0 50 IJAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c1 1193800 LIVVUXBLOXEAMB-INIZCTEOSA-N 448.778 4.855 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C 15800476 LONDKDNJXWGQQD-UNOMPAQXSA-N 446.956 4.952 0 50 IJAA CC(C)Cc1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)n[nH]1 20856545 GDSFQGWUXIMIHY-XMMPIXPASA-N 433.556 4.789 0 50 IJAA CCOc1cc(/C=C/C(N)=O)cc(Br)c1OCc1c(F)cccc1Cl 1772491475 GFRYYSQABQVIOB-VOTSOKGWSA-N 428.685 4.718 0 50 IJAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 688644 AOWZLNPUYUYNRU-SFHVURJKSA-N 441.483 4.841 0 50 IJAA Cc1cc(Br)cc2c(C(=O)NC[C@H]3CCCO3)cc(-c3cccs3)nc12 993385 NTYXBURNBUVSBD-CQSZACIVSA-N 431.355 4.943 0 50 IJAA Cc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)c(C)c1 1072127 ILJPIRQHUZDPFY-UHFFFAOYSA-N 435.387 4.685 0 50 IJAA COc1cc(C(=O)Oc2c(Cc3ccccc3)c(=O)oc3ccccc23)cc(OC)c1OC 1135741 HOSHSTFTAHGRNA-UHFFFAOYSA-N 446.455 4.629 0 50 IJAA biogenic Cc1sc2ncn3nc(-c4ccc(Cn5cc(Br)cn5)cc4)nc3c2c1C 2808684 CLUZIXXOSXRAQP-UHFFFAOYSA-N 439.342 4.630 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 2836678 YHTPYFMFZIDEOR-UHFFFAOYSA-N 440.487 4.668 0 50 IJAA COc1cc(-c2nc(CN(CCO)CC34CC5CC(CC(C5)C3)C4)c(C)o2)ccc1F 11838816 PYGHVNSSELKADN-UHFFFAOYSA-N 428.548 4.808 0 50 IJAA Cn1c(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)nnc1SCc1ccc(F)cc1 11909135 BZDWKRCAPOAHJQ-UHFFFAOYSA-N 444.963 4.638 0 50 IJAA COC(=O)c1ccc(CNCc2cn(-c3ccc(OC)cc3)nc2-c2cccc(F)c2)cc1 12301067 IAPDSZVNQLBCOZ-UHFFFAOYSA-N 445.494 4.763 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3nc4ccccc4n3C)C2)cc1Cl 12306680 YKLOZKJKIKSJAM-QGZVFWFLSA-N 440.975 4.866 0 50 IJAA O=C(NCCCc1cccnc1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12307536 PUGGEQCWBRWZIX-UHFFFAOYSA-N 443.591 4.530 0 50 IJAA CC(=O)c1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 12382358 PZKRNSAWEFCSFA-IWIPYMOSSA-N 446.503 4.927 0 50 IJAA Cc1cc(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3F)cc2)nc(C)n1 12430133 RYSAMXSUBZQAQZ-QFIPXVFZSA-N 448.498 4.658 0 50 IJAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)CC3CCCC3)C2)cc1)Cc1ccon1 12451688 VJVVPVXFEHAXMN-JOCHJYFZSA-N 425.573 4.504 0 50 IJAA O=C(c1ccco1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 19147739 RMARCGQLTLBRRX-UHFFFAOYSA-N 442.471 4.825 0 50 IJAA OCCOc1cccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)c1 42942824 WPQLGTSFOAQLHI-IBGZPJMESA-N 445.485 4.846 0 50 IJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(C)c3)C2)c1 170615198 CWLYWHIVUNVCAX-DEOSSOPVSA-N 436.533 4.552 0 50 IJAA COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2ON1c1ccccc1 226990619 LBRWZPVCECDHRK-YTFSRNRJSA-N 448.906 4.708 0 50 IJAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccn(C)n1 228511888 OEGLMAGEXLFNKK-LMMKCTJWSA-N 429.586 4.769 0 50 IJAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCC[C@H]12 229559589 GIDBLFMYQGUNMN-DHLKQENFSA-N 445.954 4.768 0 50 IJAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245255837 LQKZKLFCIIATAJ-SNBNJOFPSA-N 448.950 4.597 0 50 IJAA Cc1cc2c(cc1-c1nccn1[C@@H]1C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C1)OCO2 1857708115 VZERDKJTRDWAIW-SELNLUPBSA-N 437.927 4.628 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2ccncc2)cc1 897257 OMDKHKMKHVQTQL-UHFFFAOYSA-N 429.549 4.985 0 50 IJAA O=C(Cc1ccccc1)N[C@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2667190 FGASCUSHTNPQGF-HNNXBMFYSA-N 436.564 4.916 0 50 IJAA Cc1cc(Cl)ccc1OCCCC(=O)N[C@@H](CC(=O)O)c1ccc(OC(C)C)cc1 3623816 BGBNJLQFCDAWTB-FQEVSTJZSA-N 433.932 4.927 0 50 IJAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1Cl 6269041 DJLIXTYVODRDDA-OAHLLOKOSA-N 444.940 4.640 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)C2(c4ccccc4)CC2)C3)s1 12278426 IPRFOPFKHSHJDZ-IBGZPJMESA-N 435.520 4.908 0 50 IJAA C[C@@H](NC(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C)c1ccco1 14995419 CDXZHNQEUZGDRM-MRXNPFEDSA-N 435.549 4.874 0 50 IJAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1NCc1ccco1)c1ccc(Cl)cc1 19811058 YNYGNSFWRFHYGN-GOTSBHOMSA-N 438.936 4.950 0 50 IJAA O=C(Nc1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239439980 ZZTIUBVCIBVSPX-SGEJCHJDSA-N 434.495 4.650 0 50 IJAA CCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccc(C)cc3)no2)cc1OCC 263619680 ZYYMNHGYZSEUAU-HXUWFJFHSA-N 435.524 4.749 0 50 IJAA Cc1cc(C)c[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Cl)cc2)c1 334157366 KGXCJIXFINYZMM-UHFFFAOYSA-O 425.921 4.808 0 50 IJAA Cc1nc([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)[nH]c1C(=O)O 958748793 QZSNQECPIQVKGK-INIZCTEOSA-N 431.492 4.545 0 50 IJAA Cc1cc(C)cc(OCc2noc(CN3CCC4(CC3)C[C@H]4c3nnc(C(C)C)o3)n2)c1 1875264353 YAGCOCIOECVXGK-IBGZPJMESA-N 437.544 4.542 0 50 IJAA Clc1cccc(-n2nc([C@@H]3CCCO3)nc2CCc2ccc(Br)cn2)c1 1875348672 YNEMYFGSELKUMG-KRWDZBQOSA-N 433.737 4.715 0 50 IJAA COc1ccc(NC2(C(=O)N3CCC4(CC3)OCCc3ccsc34)CCCC2)cc1 2356158121 XJBFIGJUIYBUAE-UHFFFAOYSA-N 426.582 4.572 0 50 IJAA COc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1 689286 SZKFXMCXRUNDEB-UHFFFAOYSA-N 431.517 4.940 0 50 IJAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Br)cc2)c(NC2CC2)o1 1052813 WNQDJEOCGJRCQG-UHFFFAOYSA-N 433.327 4.820 0 50 IJAA COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4cccc(C)c4)o3)c2)cc1OC 2880827 NZNDHONHDGUXHY-UHFFFAOYSA-N 429.476 4.910 0 50 IJAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(F)cc1 8867212 KGBQUYAWWDHRJF-UHFFFAOYSA-N 439.527 4.555 0 50 IJAA COc1ccccc1CCC(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(F)cc2C)C1 12315725 KEIUCXXTZJJNSM-IBGZPJMESA-N 426.532 4.733 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCC(=O)c3ccccc3)C2)c(C)c1 12440952 JIAOJLAZNVNBAI-FQEVSTJZSA-N 436.552 4.624 0 50 IJAA COc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19638341 UYKPHAGTWYTKIT-SJORKVTESA-N 443.521 4.594 0 50 IJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1ccccc1)CC3 20110087 HDTGRRNQOWFNCY-OAQYLSRUSA-N 429.589 4.738 0 50 IJAA CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](F)[C@@H]1/C=C/[C@H](O)C1Cc2ccccc2C1 27638739 NHXJEEIAJJWMNC-PPDDVGNSSA-N 444.587 4.722 0 50 IJAA in-vitro CN1CCN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)CC1 55480141 HRZYTRVOYRNRLM-HNNXBMFYSA-N 445.654 4.601 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101958674 PKTRNCNBVFJKMK-XAMWDVODSA-N 443.330 4.582 0 50 IJAA NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)c3cc4c(s3)CCCCC4)cc2)cc1 170623482 QBJORMMBTSELQY-UHFFFAOYSA-N 442.562 4.709 0 50 IJAA S=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1cnc2ccccc2n1 225508892 ZYWNOOSSVAHFIT-RUZDIDTESA-N 437.572 4.898 0 50 IJAA CCOC[C@@H]1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 477607920 QIWBFTYTJCWFMF-CQSZACIVSA-N 433.430 4.716 0 50 IJAA Cn1cc(-c2nnc([C@@H]3Cc4ccccc4CN3Cc3ccccc3)o2)c(C(F)(F)F)n1 1322973363 LLJYKQNTOWIAOK-IBGZPJMESA-N 439.441 4.789 0 50 IJAA C[C@@]12CC3(F)CC(C(=O)N[C@H](Cc4cccc(Cl)c4F)C(=O)O)(C1)C[C@](C)(C3)C2 2325839495 VOCIAQHAOIHWCP-COOHZMTCSA-N 425.903 4.680 0 50 IJAA Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NS(=O)(=O)c1ccsc1Cl 2325874569 RWCHUIWSRMNXTI-UHFFFAOYSA-N 433.363 4.606 0 50 IJAA Cc1cccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1C 1150882 VNZQGNXAAZPBCU-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccc(F)cc1 1196305 YILUGHMTPIVGMW-UHFFFAOYSA-N 448.313 4.928 0 50 IJAA CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1220683 DGMUJLRKGKZVOG-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA CCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2560731 XUKUVROJKPSLLU-XMMPIXPASA-N 431.488 4.620 0 50 IJAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 2882977 FFHXJTKBQLUQFN-CYBMUJFWSA-N 448.894 4.769 0 50 IJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2ccccn2)c(F)c1 11664946 VMQONZQWQLRDBW-RUZDIDTESA-N 447.535 4.977 0 50 IJAA COc1ccc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)cc1 12049266 WUHJFXUBGRCYOE-MUUNZHRXSA-N 434.624 4.556 0 50 IJAA Cn1cc(-c2cc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)c3ccccc3n2)cn1 13960107 NOBSKFWKSLGMRR-UHFFFAOYSA-N 442.910 4.786 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1cn(CC)nc1C 17096110 ZDGHWELURQWSLD-UHFFFAOYSA-N 428.583 4.603 0 50 IJAA COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)N(Cc1nc(-c3ccccc3)no1)CC2 20653665 FCDAYFFDGNWPQH-VWLOTQADSA-N 443.503 4.607 0 50 IJAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc2ccccc12 32540557 PMRIDUJUPYUJCP-YTMVLYRLSA-N 449.598 4.986 0 50 IJAA CCc1noc(-c2ccc(C)c(NC(=O)c3nc(CC)n(-c4ccccc4Cl)n3)c2)n1 430472583 BBHHOQQIAOPNOQ-UHFFFAOYSA-N 436.903 4.656 0 50 IJAA CC1=C(C(=O)NCc2ccccc2)[C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=O)N1 679478 BLIRNJHYQVDYKM-QFIPXVFZSA-N 449.595 4.932 0 50 IJAA C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Sc1ccccc1 1120560 IGJRFUQQQVPRIS-HNNXBMFYSA-N 446.981 4.797 0 50 IJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 1175226 PKKQDYBTZYAFKS-UHFFFAOYSA-N 427.489 4.602 0 50 IJAA COc1cccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 1191664 TXDBXAADENFVSS-UHFFFAOYSA-N 438.549 4.531 0 50 IJAA COC(=O)c1ccc(Oc2coc3cc(OC(=O)c4cccc(OC)c4)ccc3c2=O)cc1 1322624 HRHYLBJOIQDMDF-UHFFFAOYSA-N 446.411 4.600 0 50 IJAA biogenic Cc1cc(C)n(CCCNC(=O)c2cccc(COc3ccc(Br)cc3)c2)n1 2796597 MCOGAGJWOUCBON-UHFFFAOYSA-N 442.357 4.662 0 50 IJAA COc1ccc(CCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1OC 12594125 HOCKAXVUFXDCRB-NRFANRHFSA-N 433.552 4.652 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCOCC1 16426107 PLOAKSDDPUAVDE-UHFFFAOYSA-N 449.938 4.990 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1Cl 16474892 VVRQGMQQVJIGFN-UHFFFAOYSA-N 431.714 4.767 0 50 IJAA c1ccc(Oc2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169817298 GHVYRUCUQCNEMK-UHFFFAOYSA-N 428.607 4.856 0 50 IJAA Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)NC(=O)CS4)c12 493140747 YVAUPPBDRTUILR-UHFFFAOYSA-N 437.569 4.915 0 50 IJAA COc1ccc2c(C)cc(N3CCC4(CC3)OCCc3cc(OC)c(OC)cc34)nc2c1 1704311838 TXPWMBGPESEOGW-UHFFFAOYSA-N 434.536 4.637 0 50 IJAA Cc1ccc(-c2cccc(C(=O)N3CCC4(CC3)CN(CC3CCC3)C(=O)CCO4)c2)cc1 1704326411 CLCNDECTQBPQKD-UHFFFAOYSA-N 446.591 4.686 0 50 IJAA CCCc1ccc(C(=O)N=S2(=O)C[C@H]3C[C@@H](CN(C(=O)C4=CCCCCC4)C3)C2)s1 2332238145 ARZQCDVMMYTHJM-ROUUACIJSA-N 448.654 4.678 0 50 IJAA O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(I)c1 629392 CFSIMDQPWNRGQO-UHFFFAOYSA-N 445.285 4.920 0 50 IJAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)CC1 987058 JRQGQFSBJYNQNT-UHFFFAOYSA-N 427.353 4.666 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccc(F)cc2)cc1 1163924 ROEVAGGDGIBXBV-UHFFFAOYSA-N 440.540 4.581 0 50 IJAA COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2C1=O 1177876 MGACJSVBHNGCOM-UHFFFAOYSA-N 440.377 4.767 0 50 IJAA Cc1ccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccco2)cc1 8666473 RZBXAPYKOIFDEK-QGOAFFKASA-N 425.282 4.760 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)Cc1c(C)noc1C)C2 12031683 HHHOPFOGGYKMFM-KRWDZBQOSA-N 433.533 4.539 0 50 IJAA Fc1ccc(-n2cc(CN(CC3CCN(C4CCCC4)CC3)C[C@H]3CCCO3)cn2)cc1 12710254 QPTGQLRKAKLCFF-AREMUKBSSA-N 440.607 4.647 0 50 IJAA CN(Cc1ccccc1)C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 13642458 VBQFCCZPAYUVIS-UHFFFAOYSA-N 428.389 4.826 0 50 IJAA O=C1C[C@H](c2noc(-c3cccc(OC(F)(F)F)c3)n2)CN1c1ccc(F)c(Cl)c1 169755196 IEJCHJXQEZMAEC-NSHDSACASA-N 441.768 4.948 0 50 IJAA O=C(NC[C@@H](O)c1c(Cl)cccc1Cl)c1cc2sc(N3CCCC3)nc2s1 225422001 WXWNSUUIGHLYRT-GFCCVEGCSA-N 442.393 4.728 0 50 IJAA O=C(N[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccccc1C(F)(F)F 263639698 DWPQDYXXLAYMGJ-NSHDSACASA-N 437.771 4.781 0 50 IJAA O=C(COC(=O)c1cccc(Br)c1)c1ccc(OC(=O)c2ccccc2)cc1 992888 NACOTZLUJKBVAO-UHFFFAOYSA-N 439.261 4.708 0 50 IJAA CC(C)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 1179075 ORVDMICVWFROJC-UHFFFAOYSA-N 426.513 4.783 0 50 IJAA CCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@H](C)C2 2081948 NIDIKMNBYTYBNN-ZDUSSCGKSA-N 447.553 4.718 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccn1 2427959 SCVVHWUUKSNHIK-UHFFFAOYSA-N 441.866 4.763 0 50 IJAA COC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(=O)OC)c1 2937272 QEBVDQMLCIZZLW-UHFFFAOYSA-N 449.303 4.550 0 50 IJAA O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccco1 2979371 YMJXAPZXVJGQHH-FOWTUZBSSA-N 438.233 4.606 0 50 IJAA Cc1ccccc1CSc1nc2cccnc2n1Cc1ccc(C(=O)NC2CC2)cc1 8591268 MVDLGZRGJOAQFV-UHFFFAOYSA-N 428.561 4.973 0 50 IJAA O=C(O)c1ccc(-c2ccc(/C=C3/N=C(O)N(Cc4ccccc4F)C3=O)o2)cc1Cl 9088213 FIXSYQIRGDNLSP-VCHYOVAHSA-N 440.814 4.735 0 50 IJAA CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(Cl)c5c(nc4c3)CCCC5)CC2)cc1 9611675 SJKRWMTXYGQHKM-UHFFFAOYSA-N 447.966 4.932 0 50 IJAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 12456073 XAVHJWHMAWRDAF-GOSISDBHSA-N 449.513 4.930 0 50 IJAA FC(F)(F)c1cccc(Cc2noc(CN3CCC(OCc4ccccc4)CC3)n2)c1 12592775 NKZFCUKEDSRZBN-UHFFFAOYSA-N 431.458 4.860 0 50 IJAA O=C(CC[C@]1(Cc2ccco2)CCC(=O)N1)NCCC(c1ccccc1)c1ccccc1 14970527 IBKSCUIRYMTTCB-HHHXNRCGSA-N 430.548 4.590 0 50 IJAA CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c2ccccc21 31829086 BEXFMTROQQMDSB-OQKWZONESA-N 437.499 4.692 0 50 IJAA CCOc1ccccc1N1CCN(Cc2nc(-c3cc(C)c(OC)cc3C)oc2C)CC1 55368676 UVIQFNPIGBITGG-UHFFFAOYSA-N 435.568 4.996 0 50 IJAA O=C(O)CCCCn1cc(C(=O)c2ccccc2I)c2ccccc21 96024498 YRJDOAITNOJOHV-UHFFFAOYSA-N 447.272 4.732 0 50 IJAA in-vitro COC(=O)c1ccc(COc2ccc3occ(C(=O)c4ccc(OC)c(OC)c4)c3c2)o1 226847831 PTLFCCYIQVSKNU-UHFFFAOYSA-N 436.416 4.640 0 50 IJAA Clc1ccc(CN2C[C@@H]3CN(Cc4cc[nH]n4)C[C@@]3(CCc3ccccc3)C2)s1 1772815838 ZMZXLVHCKNCPMS-CVDCTZTESA-N 427.017 4.691 0 50 IJAA COc1cc(-c2nc(-c3c(C)[nH]c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526417 FVJRLLJCKLJGMD-UHFFFAOYSA-N 443.459 4.882 0 50 IJAA COc1ccc(-c2nc(-c3ccc(N(C)C)nc3)nn2[C@@H](C)COc2ccccc2)c(F)c1 1875347618 RFYROZHXZHACNK-KRWDZBQOSA-N 447.514 4.861 0 50 IJAA CC[C@@H](NC(=O)/C=C/c1ccc(OCc2cccnc2)cc1)[C@@H](O)c1c(F)cccc1F 2325747308 FZJAOKMXHBJXBK-FWRHNSMGSA-N 438.474 4.580 0 50 IJAA COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)c1 635875 XDEVMUFJFXTOJO-DNQXCXABSA-N 426.451 4.639 0 50 IJAA Cc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 1152959 XEDUSPSJRQZJPS-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA CCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccccc1 1857441 CACMYLJNIDZGKK-PGMHBOJBSA-N 442.544 4.508 0 50 IJAA Cn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@H]32)nnc1-c1ccccc1 2882812 GNAZTCAVDCAUBI-IEBWSBKVSA-N 432.574 4.576 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2cccs2)cc1 8595476 XLWILNLCQPTLBL-UHFFFAOYSA-N 434.970 4.852 0 50 IJAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCn2cnc3ccccc32)cc1 11936896 CKJCECDJDDIOMK-JOCHJYFZSA-N 427.552 4.750 0 50 IJAA COc1cc2nc(N(C)C)c(CNCc3ccc(C(F)(F)F)cc3)cc2c(OC)c1OC 14882188 ICYXTLXBDDZDCT-UHFFFAOYSA-N 449.473 4.635 0 50 IJAA Cc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1Br 16282207 MVGYOJYGJCBBOY-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1OCC 16361260 ROYSIXNUJYRONQ-HXUWFJFHSA-N 445.972 4.569 0 50 IJAA COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1ccccc1 55107797 VDWWPKFILOMMBZ-UHFFFAOYSA-N 445.544 4.967 0 50 IJAA COc1cc(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)ccc1O 55133419 NLCXYBYOMZRXHQ-FQEVSTJZSA-N 436.518 4.806 0 50 IJAA C[C@H]1CN(C(=O)Nc2cnn(-c3cccc(C(F)(F)F)c3)c2)C[C@H](c2ccccc2)O1 170638257 IOALYDHLWDOGPW-MGPUTAFESA-N 430.430 4.885 0 50 IJAA COc1cc(OC)c(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)cc1Br 239321930 IXORKMKIFBXZBV-SIKLNZKXSA-N 437.422 4.695 0 50 IJAA COc1cc2c3c(c1)C(CSc1nnc(-c4ccc(C)cc4)o1)=CC(C)(C)N3C(=O)C2=O 253495380 BFWZORYSYMEBGQ-UHFFFAOYSA-N 447.516 4.551 0 50 IJAA CC[C@H](NC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)c1nc(C)cs1 777725172 GXCMWINKFXUUHK-RDJZCZTQSA-N 445.589 4.501 0 50 IJAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccnc1 670850 NLNURZRJBOGUFG-UHFFFAOYSA-N 444.274 4.680 0 50 IJAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3N2)c1 884186 NYAPBWFNFGQALT-IAGOWNOFSA-N 436.459 4.544 0 50 IJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 1198067 JYUOZEIHCBWZBW-AWEZNQCLSA-N 426.460 4.521 0 50 IJAA COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1Br 1206112 ZCTKXFWATFLGCH-UHFFFAOYSA-N 441.260 4.583 0 50 IJAA COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)c(F)c1F 2886790 FUHWDLTTWYYWSL-UHFFFAOYSA-N 427.206 4.685 0 50 IJAA Cc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)cc1 2979896 MKGBPFREXSLIQU-UHFFFAOYSA-N 435.940 4.818 0 50 IJAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 8234225 QMQIQBOGXYYATH-IDABPMKMSA-N 430.629 4.685 0 50 IJAA biogenic,in-man CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cnn(-c4ccccc4)c2)CC3)cc1 11788951 QJCGXHGGRYTHIA-HSZRJFAPSA-N 432.593 4.835 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1Cl 12197488 WKENNUXOPPTVPI-INIZCTEOSA-N 430.932 4.708 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12387341 QJAJMZBAUJKBPZ-HXUWFJFHSA-N 434.446 4.921 0 50 IJAA CCOC(=O)C[C@@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1ccccc1Cl 12413276 SROUFEHIVUIMIE-QGZVFWFLSA-N 434.275 4.524 0 50 IJAA Cc1oc(-c2cccs2)nc1CN1CCC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1 12715258 OJPRXZZEVSONRJ-QGZVFWFLSA-N 434.565 4.835 0 50 IJAA Cc1cccc(C)c1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 13882176 JZFYPXAMGCNZCZ-XBLGPDGASA-N 429.362 4.592 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 13896712 YSEZDJGTHSDZND-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C2CSCCSC2)C1 15069739 CXRRVKMVFZENGS-OAHLLOKOSA-N 429.051 4.628 0 50 IJAA COc1ccc(CNC(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)cc1 22241693 CCVYWTJIVPRGRF-UHFFFAOYSA-N 444.575 4.803 0 50 IJAA CCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)cc1 100551178 BHFWLNPMWGHLBO-UHFFFAOYSA-N 436.508 4.572 0 50 IJAA CCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21 170624626 XWFZOAIAWVHLIK-UHFFFAOYSA-N 434.304 4.896 0 50 IJAA O=C1CCCC[C@@H]1[C@H]1CCCCCN1C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 444538821 DBUPJUXDWZAOBO-DYESRHJHSA-N 441.522 4.783 0 50 IJAA O=C(N[C@H]1CCCC[C@H]1c1ccccc1)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 446506714 VCBGXNWGJUBONG-SLFFLAALSA-N 443.473 4.939 0 50 IJAA CCOc1ccc2nc(SCC(=O)Nc3nc4ccc(C(=O)O)cc4s3)sc2c1 823388016 PTQCWTNVTOIEFC-UHFFFAOYSA-N 445.547 4.734 0 50 IJAA COc1ccc(-c2cc3ncnc(NCc4ccncc4OC[C@H]4CCOC4)c3s2)cc1 1875258751 TTZUYQGBTIESSO-INIZCTEOSA-N 448.548 4.789 0 50 IJAA Cc1ccc(Cl)cc1C(=O)N=[S@](C)(=O)C1CCN(c2nc3ccc(F)cc3o2)CC1 2332239079 VNGKDTBAIXSNLK-SSEXGKCCSA-N 449.935 4.836 0 50 IJAA COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)c1 1252756 FJQOKOVFMLSZNY-UHFFFAOYSA-N 446.532 4.630 0 50 IJAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3CCc4ccccc43)ccc12 2996734 BBHXKKPKMYBTHY-UHFFFAOYSA-N 439.511 4.969 0 50 IJAA CCC(=O)N(CCc1ccc(F)cc1)Cc1cc2cccc(C)c2nc1N1CCC[C@@H](O)C1 12121927 PAWPOQRRBFWULE-XMMPIXPASA-N 449.570 4.625 0 50 IJAA Cc1cccc(CNc2ncnc3sc(C(=O)NC[C@H](C)c4ccccc4)c(C)c23)n1 12191379 OAYMSYUHGHCOHI-HNNXBMFYSA-N 431.565 4.849 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)C2(c4ccccc4)CC2)C3)s1 12278427 IPRFOPFKHSHJDZ-LJQANCHMSA-N 435.520 4.908 0 50 IJAA CO[C@H](C(=O)NC[C@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1)c1ccccc1 14973393 ULPYOBNDGLAKMJ-JPYJTQIMSA-N 439.508 4.564 0 50 IJAA Cc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)o1 14994690 HZKONGFDVPGAOG-HXUWFJFHSA-N 426.586 4.591 0 50 IJAA COC(=O)c1c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)sc2c1CCCCC2 17096629 JGABCSFHWAWXNJ-UHFFFAOYSA-N 429.567 4.719 0 50 IJAA CON(C(=O)c1cn(C)nc1C(F)F)[C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl 114242808 DGOAXBPOVUPPEB-QMMMGPOBSA-N 426.678 4.953 0 50 IJAA in-vitro CC[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccc(OC)c1)N2 222460313 SGTKAQYEFNTGPF-AYBZRNKSSA-N 436.478 4.957 0 50 IJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N12 229612107 LEHDGEHPOHUFBQ-OSSDZZHWSA-N 448.522 4.639 0 50 IJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 239434027 YXEPNMZUECRAEI-NJDAHSKKSA-N 449.304 4.500 0 50 IJAA O=C(NCc1nc(-c2cccc(F)c2)no1)N1Cc2ccccc2C[C@@H]1c1ccccc1 426815101 JPVDTBUYRAUHFA-JOCHJYFZSA-N 428.467 4.885 0 50 IJAA O=C(Cc1c(-c2ccccc2)nc2ccccc2c1-c1ccccc1)N[C@H]1CCCNC1=O 1875257554 JGKALRGTOUSOJX-DEOSSOPVSA-N 435.527 4.506 0 50 IJAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1 845367 ZTLJTWNUGYFNOO-UHFFFAOYSA-N 428.439 4.675 0 50 IJAA C[C@H](Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)OCc1ccccc1Cl 952300 NHHQMPRZYKASGT-HNNXBMFYSA-N 435.863 4.651 0 50 IJAA O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(I)cc1 1182722 SGHGCBHMQWTJEA-UHFFFAOYSA-N 439.256 4.858 0 50 IJAA CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CCC)cc3Cl)CC2)cc1 4122892 SNPZXOYODXPIFV-UHFFFAOYSA-N 443.975 4.830 0 50 IJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@H](c1ccco1)C(F)(F)F 12161964 BDDCLQVNHRSMEZ-PKTZIBPZSA-N 444.453 4.824 0 50 IJAA CC(=O)c1cccc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)c1 12301922 JLLGEFYVSXXRKY-LJAQVGFWSA-N 446.635 4.750 0 50 IJAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc4nonc4c3)CC2)c1 12437919 JDOCPCGLGOTWPJ-UHFFFAOYSA-N 442.519 4.749 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3nc4c(s3)CCCC4)C2)c(C)c1 12594916 UOXYZIBJUYPVMC-GOSISDBHSA-N 427.614 4.970 0 50 IJAA CCOc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3C)C2)cc1CO 15073387 YNNWJWUMIXNNFA-HXUWFJFHSA-N 440.584 4.526 0 50 IJAA CC1(C)C[C@]2(CCCN(Cc3nc4c(c(=O)[nH]3)C3(CCCC3)Cc3ccccc3-4)C2)CCO1 17057457 UFYFORFRKLSCCV-MHZLTWQESA-N 447.623 4.976 0 50 IJAA biogenic CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCC3)[C@H](C(=O)O)C1 19641803 GYHCBPRKEIHTBZ-QZTJIDSGSA-N 444.597 4.685 0 50 IJAA COc1ccc(-c2noc(CN3CCC[C@@H](c4ccc(Cl)cc4)C3)n2)c(OC)c1OC 20777959 QCVBKHFIMVZMTL-MRXNPFEDSA-N 443.931 4.795 0 50 IJAA O=C(O)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)c(Cl)c1 222273386 WNVNAHZDPVBNMR-DEDYPNTBSA-N 438.892 4.887 0 50 IJAA Cc1csc(-c2cccc(S(=O)(=O)Oc3ccc(NC(=O)c4ccco4)cc3)c2)n1 225703716 KGYUOQCVSPEOQD-UHFFFAOYSA-N 440.502 4.732 0 50 IJAA CCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@@]12C 253595722 HVUYZRAQHFYMES-JGYAIRQVSA-N 446.584 4.603 0 50 IJAA CCCc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccccc3Cn3ccnc3)c12 497733422 DVXVPHCGCXEEBQ-UHFFFAOYSA-N 441.491 4.610 0 50 IJAA CC(=O)c1cn([C@@H](C)C(=O)NCc2c(C)nn(-c3ccc(F)cc3)c2C)c2ccccc12 670437693 LIIRSKJUJCBJKS-KRWDZBQOSA-N 432.499 4.663 0 50 IJAA CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)NOc3ccccc3F)c2)cc1 1455477052 WEBYAPSIJJQBDO-UHFFFAOYSA-N 442.512 4.693 0 50 IJAA CCOC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc2c1CCC2 726176 QBFFFKNVBXVXDA-UHFFFAOYSA-N 438.343 4.502 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccccc2Cl)cc1 972370 CQABBRBSMSVSAW-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc2ccccc2c1 1175108 WSOTVNWAOMSYQS-GOSISDBHSA-N 437.499 4.849 0 50 IJAA O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccc(I)cc1 1182529 PFSLMYMIZGOLCR-UHFFFAOYSA-N 445.285 4.920 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc(CC)c1-c1ccccc1 2191897 AOUGDTHIAQJZAK-SFHVURJKSA-N 433.423 4.967 0 50 IJAA Cc1ccccc1CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O 2843442 UMTYLSXVJDNQNP-UHFFFAOYSA-N 426.582 4.582 0 50 IJAA CCCCOc1ccccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O 2874060 QIHZZKLLKLIEBP-QFIPXVFZSA-N 436.537 4.884 0 50 IJAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)NC2CCCCC2)c1 3031833 LAIDODQELJBUQB-UHFFFAOYSA-N 445.343 4.996 0 50 IJAA CC(=O)NCCC1CCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1 11839824 XYKJKKCALRTUNO-UHFFFAOYSA-N 430.596 4.894 0 50 IJAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccc(Cl)cc1F 12112220 NSWVICMGUVEEBN-LJQANCHMSA-N 432.967 4.905 0 50 IJAA O=C(Cc1c(F)cc(F)cc1F)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21 12167491 RPDHNAAAWOYQGY-LVPYQSIUSA-N 428.498 4.673 0 50 IJAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(C/C(Cl)=C/c2ccccc2)CC3)c1 14882119 CMSLQJFLPXLTSH-FVIVVMBBSA-N 438.999 4.736 0 50 IJAA Cc1ccc(C2(c3noc(CN(Cc4ccncc4)C[C@@H]4CCCO4)n3)CCCC2)cc1 55131690 AORAJMQXGXQICN-QHCPKHFHSA-N 432.568 4.814 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101662327 WHGXWNFIVVOAEW-MBZVMHRFSA-N 427.287 4.557 0 50 IJAA O=C(NCCc1ccco1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772750 LFCUHEACIIQUOB-DEOSSOPVSA-N 428.532 4.691 0 50 IJAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CN(C(=O)c3ncoc3-c3ccccc3Cl)C[C@H]21 230242209 RUXMDDWLXWICLG-QGPMSJSTSA-N 445.947 4.760 0 50 IJAA Cc1cc(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)cc(C)c1Cl 239284695 BXIYIWNAVDDZBX-KKFDQILXSA-N 447.918 4.734 0 50 IJAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1C=Cc3ccccc3[C@@H]21 245312331 UJXHMWBWBXEYSW-LNRXMEIDSA-N 448.950 4.779 0 50 IJAA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 251196667 UJJOORZOZZWAAY-BCCVMWATSA-N 442.511 4.501 0 50 IJAA CCOC(=O)/C=C1/N[C@]2(C)CCCC[C@@H]2[C@]12C=C(C)[C@H](c1cc(C)ccc1OC)CC2=O 390835471 WQVSDWDDNOWAJV-CIIHLGDKSA-N 437.580 4.992 0 50 IJAA CC(C)n1ncc(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)c1-c1ccccc1 489056091 XMTUOUBQMBPRJV-QHCPKHFHSA-N 444.579 4.849 0 50 IJAA O=C(Nc1cccc2nc[nH]c12)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 1875259509 XSRSSARGSHTFPQ-UHFFFAOYSA-N 445.486 4.670 0 50 IJAA O=C(NC1CCC(N2CCCC2=O)CC1)c1csc(-c2ccc(Cl)cc2Cl)n1 1875317249 SCGVYNLAXIYUTO-UHFFFAOYSA-N 438.380 4.780 0 50 IJAA O=C1Nc2ccccc2SC[C@@H]1CC(=O)N1c2ccccc2C[C@H]1Cc1ccccc1 2325862463 UZWMJEWQUFNJNN-LEWJYISDSA-N 428.557 4.938 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1cc(Cl)ccc1Cl 1126444 SJHAGNYVCPJZTF-UHFFFAOYSA-N 449.359 4.767 0 50 IJAA Cn1cc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c(-c2ccccc2)n1 12028731 PRPRXEWHDGSFGD-UHFFFAOYSA-N 434.559 4.535 0 50 IJAA CCCCN(Cc1ccccc1)C(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 12098487 RWHCDQSSQPJTGZ-SANMLTNESA-N 440.559 4.635 0 50 IJAA Cc1ccccc1NC(=O)CSc1nnc(COc2cc(Cl)ccc2Cl)n1C 17101180 CGLYFJHQTNQHJL-UHFFFAOYSA-N 437.352 4.740 0 50 IJAA CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 20213722 SGGSZYVWIRHKKJ-UHFFFAOYSA-N 437.590 4.809 0 50 IJAA CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2nnc(CC)o2)cc1 20294935 QJFUFTBNHWUBTN-XMMPIXPASA-N 446.576 4.942 0 50 IJAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)N(C)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 170609670 KFFSCMFDNHWOML-FPOVZHCZSA-N 445.350 4.918 0 50 IJAA Cc1cc2c[nH]nc2cc1NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 481510802 QVRQJGKMZXNPFA-UHFFFAOYSA-N 436.541 4.959 0 50 IJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c(C)c1 2850311 DJVOYIHDOIAWDB-UHFFFAOYSA-N 449.326 4.712 0 50 IJAA CCOc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc(OCC)c1OCC 2884925 OVKXHXTZCIPUHR-UHFFFAOYSA-N 444.484 4.626 0 50 IJAA O=C(c1ccc(-n2cccn2)cc1)N1CCC(n2c([C@H]3CCCO3)nc3ccccc32)CC1 11785136 HIOIXOQAPVTQRV-XMMPIXPASA-N 441.535 4.551 0 50 IJAA COc1ccc(CN2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1O 11956375 CWCSLTBHBFABBP-NRFANRHFSA-N 430.548 4.710 0 50 IJAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)c2cccc(C(F)(F)F)c2)O3)n1 12190367 IPDDRVKGOYZSBN-LJQANCHMSA-N 427.426 4.513 0 50 IJAA O=C(Nc1cccc(N2CCC(NCc3ccc(Cl)s3)CC2)c1)c1ccncc1 12245555 QQKJKDCJXZIIKP-UHFFFAOYSA-N 426.973 4.807 0 50 IJAA COc1cc(OC)c(OC)cc1CN1CCC[C@@H](c2[nH]ncc2-c2c(F)cccc2F)C1 42496560 CPXVGGLKMWAMCQ-OAHLLOKOSA-N 443.494 4.760 0 50 IJAA O=C1C[C@H](Sc2nnc(SCc3ccc(Cl)cc3)s2)C(=O)N1c1ccccc1 100118877 YXQJVRBGKDAAOF-HNNXBMFYSA-N 447.994 4.908 0 50 IJAA C[C@@H](NC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CN2C(=O)/C=C/c1ccccc1)c1ccccc1 253390757 RXUIQPXQYCSMNZ-IEPLVLEYSA-N 428.576 4.985 0 50 IJAA O=C([C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 460872046 PDULRBGKFVYQRH-SJBKTWHCSA-N 447.510 4.844 0 50 IJAA COc1ccc([C@@H]2[C@H](c3nc(CC4CC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 749905759 JOURPJZYZZAMRF-CJFMBICVSA-N 447.535 5.000 0 50 IJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CCCC1 674989 IHEGGJMSSCMLQU-HIFRSBDPSA-N 443.267 4.542 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1 1066990 ATUOZQDFYLQBSQ-UHFFFAOYSA-N 434.517 4.597 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1206353 YTTUGNZJZMEOGW-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1OC 1817959 RCULMNQRMLEFPE-UHFFFAOYSA-N 433.580 4.578 0 50 IJAA CCOc1ccc2nc(NC(=O)c3ccc(COc4ccc5c(c4)OCO5)o3)sc2c1 2782416 MWONSWCBCNAGOL-UHFFFAOYSA-N 438.461 4.848 0 50 IJAA O=C(NCCOc1ccccc1-c1ccccc1)c1ccccc1I 2877809 CPYBXUAJTQYNCF-UHFFFAOYSA-N 443.284 4.767 0 50 IJAA O=C(NC[C@@H]1Cc2cc(-c3cccnc3)cc(F)c2O1)[C@@H]1CCCc2c1[nH]c1ccccc21 11880518 NAUUXBJSENFWKZ-SIKLNZKXSA-N 441.506 4.909 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3c(C)nn(C)c3Cl)C2)cc1Cl 12441287 VNLYRELLRHJHRZ-OAHLLOKOSA-N 439.387 4.675 0 50 IJAA O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N3CCC[C@@]123 12472246 BPVRISAJLUOEDN-DDZLNHKNSA-N 441.600 4.715 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccnc2C)c1OC 12753712 VSPMVSANHNSAGJ-DEOSSOPVSA-N 427.504 4.676 0 50 IJAA Fc1ccccc1-n1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cn1 14958122 UELXLJLQXNZWKK-XMMPIXPASA-N 440.607 4.647 0 50 IJAA COc1ccc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc1OC 14992867 RXBDXMGWAPFBTC-FQEVSTJZSA-N 438.597 4.504 0 50 IJAA CCOc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3C)C2)cc1CO 15073386 YNNWJWUMIXNNFA-FQEVSTJZSA-N 440.584 4.526 0 50 IJAA Cc1ccc(CN2CC[C@@H](CN(C)C(=O)c3cc(C(C)C)nc4onc(C)c34)C2)s1 328591679 MZSDMSYPKAYIKJ-KRWDZBQOSA-N 426.586 4.619 0 50 IJAA C[C@@H](Nc1ccc(COCc2ccccc2)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 439637995 HYWTXMBLXORGLW-OAQYLSRUSA-N 447.554 4.692 0 50 IJAA C[C@@H]1COc2ccccc2N1C(=O)c1cccc(C(=O)N2c3ccccc3OC[C@H]2C)c1 443957680 FLQATDBNAQFPOP-QZTJIDSGSA-N 428.488 4.542 0 50 IJAA O=C(NCc1cccc(NC(=O)c2ccccc2)c1)NC[C@@H]1[C@@H]2CCc3ccccc3[C@H]21 1875253107 QYSZZLKOUBINLV-ISJGIBHGSA-N 425.532 4.714 0 50 IJAA CC(C)(C)OC(=O)[C@H]1CN(Cc2nc(-c3cccc(Cl)c3)no2)Cc2ccccc21 1875302948 OVYZSRNJZMZOOH-IBGZPJMESA-N 425.916 4.831 0 50 IJAA Cc1nc(-c2ccc([C@@H](C)NC(=O)N=c3cc(C)n(Cc4ccccc4)[nH]3)cc2)cs1 1875336466 FPCJMWILEXIVKX-QGZVFWFLSA-N 431.565 4.976 0 50 IJAA CCCN(C(=O)C[C@@H]1CSCCS1)C1CCN(C(=O)c2cc3ccccc3o2)CC1 1875346759 AZXUUGQFENQEIL-LJQANCHMSA-N 446.638 4.515 0 50 IJAA CC(C)(C)Nc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 718809 CCEDMRHMBZALRO-UHFFFAOYSA-N 425.333 4.665 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1 1012077 QWAKTJJSFGCUDE-UHFFFAOYSA-N 433.418 4.689 0 50 IJAA O[C@@H](CNc1ccc(Br)cc1)COc1ccc(OCc2ccccc2)cc1 1148279 XDUCXLQATDHMTN-FQEVSTJZSA-N 428.326 4.880 0 50 IJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1cccs1 2796791 YTLPSYGUFZPPFC-UHFFFAOYSA-N 431.941 4.895 0 50 IJAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)CC1=CCCCC1)C2 12165139 FWBJSKXTQFNPGR-UHFFFAOYSA-N 449.620 4.574 0 50 IJAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 12718786 RVZTWNLQNVKJOA-SANMLTNESA-N 437.536 4.607 0 50 IJAA CC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CNC2CCCCCCC2)CC1 14969504 YIVCWANAZMJJDM-UHFFFAOYSA-N 429.008 4.759 0 50 IJAA Cc1ccc(-c2csc3ncnc(Sc4nc(C)c(CC(N)=O)s4)c23)cc1C 170632189 XKXSWXTXSHEEOP-UHFFFAOYSA-N 426.592 4.919 0 50 IJAA CC(=O)NCc1ccc([C@H]2CCCN2CC(=O)N2c3ccccc3CCc3ccccc32)o1 2325748799 RZTSLOZOUDORHQ-RUZDIDTESA-N 443.547 4.516 0 50 IJAA Cc1cc([C@@H](C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)ccn1 2325861263 KQICHUWSJOECSE-LJQANCHMSA-N 448.530 4.736 0 50 IJAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCC(C)C)cc1 1059473 FXWCPRPXSTULBV-UHFFFAOYSA-N 436.577 4.776 0 50 IJAA CCOc1ccccc1C(=O)Nc1cc(OC)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2795282 AXWJABURESMDGE-UHFFFAOYSA-N 445.924 4.832 0 50 IJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C(F)(F)F)cc3)C2=O)cc1C 6858803 SUYRJPUFYJRYCR-LICLKQGHSA-N 434.439 4.997 0 50 IJAA CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc3ccccc3o2)CC1 9423157 XGAVFJRACLYJHO-UHFFFAOYSA-N 425.916 4.643 0 50 IJAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN([C@@H]3CCSC3)C2)n1 15067493 YQQNSYHUXIDKKF-RBUKOAKNSA-N 445.654 4.576 0 50 IJAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cc(C)cc(C)c4)CC3)nc(C)n2)cc1 21795368 PKLNLEKSUAWEPY-UHFFFAOYSA-N 430.556 4.808 0 50 IJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 135682748 MXDJBYWEIIEIQR-YTFSRNRJSA-N 448.906 4.708 0 50 IJAA Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)cc3)C2=O)c(C)c1 136194842 MWQRUOLFFTVKCY-OEMFJLHTSA-N 430.479 4.802 0 50 IJAA Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 226669361 NYJVOOYIRMZESA-JYVOOEOHSA-N 429.564 4.962 0 50 IJAA Cc1cccc(-c2csc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC(C)C)c1 239425920 VLTWGNINTMPOKA-PBWTXFEYSA-N 439.533 4.750 0 50 IJAA CCCCN(CCN1C[C@H]2CC(Cl)=CC[C@H]2C1)CN1C[C@H]2CC=C(Cl)C[C@H]2C1 253487150 FUPHRLAFWMRUCX-BQJUDKOJSA-N 426.476 4.975 0 50 IJAA Cc1c(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)[nH]c2ccc(OC(F)(F)F)cc12 1875332224 NWFKJKRMQTXTGJ-UHFFFAOYSA-N 445.441 4.541 0 50 IJAA CCc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 659658 HILAFCSTRHTDFZ-UHFFFAOYSA-N 436.577 4.695 0 50 IJAA COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 935799 PVUNHXVFYGQORS-UHFFFAOYSA-N 444.409 4.984 0 50 IJAA COC(=O)c1cc(C)sc1NC(=O)c1ccn(COc2ccc(Cl)cc2Cl)n1 2805272 GOWVYKAKPCBECB-UHFFFAOYSA-N 440.308 4.635 0 50 IJAA COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2cnn(-c3ccccc3)c2)c(O)c1OC 6458953 RLXFZQSLFLRMMS-UHFFFAOYSA-N 430.386 4.671 0 50 IJAA CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c2cc(C)ccc2O1 8588564 NBVKPAFZDPCIIE-JOCHJYFZSA-N 439.600 4.811 0 50 IJAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2ccc(COC)s2)C1 12052318 MLKLFHXVGGRAKX-DEOSSOPVSA-N 429.582 4.703 0 50 IJAA COc1cc(OC)c(NC(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)cc1Cl 13323165 YZTWTLBMCYSEGR-UHFFFAOYSA-N 431.964 4.830 0 50 IJAA CC(C)CCN1C(=O)N(CC(C)C)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14532986 GXPIGAALYQOVSM-UHFFFAOYSA-N 442.629 4.597 0 50 IJAA COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)cc1 14997547 BQVPYHZNAXYOTD-UHFFFAOYSA-N 436.512 4.901 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 15065597 XVARLJWGMJNCEL-UGKGYDQZSA-N 434.584 4.773 0 50 IJAA Cc1ccc2nc(C)cc(C(=O)N3CCC[C@@H](N4CCN(c5ccccc5C)CC4)C3)c2c1 15074223 YWFLWLKDSWNFJN-HSZRJFAPSA-N 442.607 4.587 0 50 IJAA CC(C)(C)c1ccc(C[S@](=O)[C@H]2CCCC[C@H]2OC(=O)CCN2CCCCC2)cc1 224917549 HEIYOAVDCMETIF-HFZPWKHCSA-N 433.658 4.963 0 50 IJAA S=C(NCCc1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1cnc2ccccc2n1 225509059 CPUAZSLAEBQAAE-JOCHJYFZSA-N 443.601 4.960 0 50 IJAA Cc1cc(O[C@H]2CCN(C)C2=O)ccc1NC(=O)c1cc(C)n([C@H](C)c2ccccc2)c1C 225610727 KKBDMYDORLGJBR-CLOONOSVSA-N 445.563 4.884 0 50 IJAA Cn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 252514065 BBBCUVRVWQGBDA-ZJTSJXPUSA-N 431.624 4.923 0 50 IJAA biogenic FC(F)(F)Oc1ccc(-c2noc(-c3ncn4c3CO[C@@H](c3ccccc3)C4)n2)cc1 263618108 RHBSQWLOIORJJD-QGZVFWFLSA-N 428.370 4.770 0 50 IJAA O=C(Nc1ccc(F)cc1)Nc1cccc2c1CCN(C(=O)C1Cc3ccccc3C1)C2 469390226 FEFYFEHATARYJS-UHFFFAOYSA-N 429.495 4.769 0 50 IJAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3cccc(-c4cnc[nH]4)c3)CC2)cc1 952863414 VVPQTBCRRZUGHL-UHFFFAOYSA-N 430.552 4.865 0 50 IJAA CCCc1cc(N2CC3(CCC(NC(=O)[C@@H]4CC45CC(C)(C)C5)CC3)C2)nc(Cl)n1 1875338129 OEOPSXOFLPKVGF-SFHVURJKSA-N 431.024 4.774 0 50 IJAA Cc1ccc(CN(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 670062 XQJOFXGQJNGLOB-UHFFFAOYSA-N 444.556 4.978 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1 1088242 MVMBYYWBTRXHGQ-UHFFFAOYSA-N 437.471 4.703 0 50 IJAA O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1 1129004 NPALJSLZAOJSKJ-UHFFFAOYSA-N 440.908 4.744 0 50 IJAA C[C@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1 1802881 KYBWVTHLELUYOY-LRSOKBAUSA-N 448.906 4.728 0 50 IJAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 2306012 CZGONEIOUGLNMD-SFHVURJKSA-N 443.883 4.755 0 50 IJAA O=C(CSc1nccc(-c2ccco2)n1)Nc1ccn(Cc2c(F)cccc2Cl)n1 2793594 VCIROOSDSORQQY-UHFFFAOYSA-N 443.891 4.505 0 50 IJAA COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 2902393 PFUVIYMDPVOIAM-NDENLUEZSA-N 431.419 4.706 0 50 IJAA COc1cccc(CC(=O)N(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 11937513 NHSRAIHUOTVPGB-XMMPIXPASA-N 435.612 4.706 0 50 IJAA COc1ccc(CN2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1O 11956380 CWCSLTBHBFABBP-OAQYLSRUSA-N 430.548 4.710 0 50 IJAA O=C([C@H]1CC(Cc2cccc3ccccc23)=NO1)N1CCC([C@H](O)c2cccs2)CC1 14886558 YJNNLLBIRJJSGX-VWNXMTODSA-N 434.561 4.561 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1cccc(Cl)c1 15768636 YJMHZXOYBGNSRI-UHFFFAOYSA-N 430.913 4.537 0 50 IJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1nc(-c2ccncc2)no1 20207132 WOXRTOZXLVRALC-UHFFFAOYSA-N 429.402 4.746 0 50 IJAA CCOc1ccc(S(=O)(=O)N(Cc2ccn(CC)n2)c2ccc(C(C)C)cc2)cc1 20614251 GPPSWFNZWKAHAU-UHFFFAOYSA-N 427.570 4.821 0 50 IJAA Cc1ccccc1-c1ncc(CN(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)cn1 55054506 WQJBSJKYORWZIT-HSZRJFAPSA-N 432.587 4.978 0 50 IJAA C[C@H](NC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CN2C(=O)/C=C/c1ccccc1)c1ccccc1 253390756 RXUIQPXQYCSMNZ-GISAPNMUSA-N 428.576 4.985 0 50 IJAA O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1CCCC[C@H]1c1cccnc1 253407087 JNKPRXKJGSDWHE-DEOSSOPVSA-N 440.499 4.988 0 50 IJAA biogenic O=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)N[C@@H]1C[C@@H]1c1c(F)cccc1Cl 1875260071 HIXVRJQWEYMJTL-XHDPSFHLSA-N 439.800 4.756 0 50 IJAA Cc1ccc(N2CCN(CC(=O)N3CCc4sccc4[C@@H]3c3ccccc3)CC2)c(C)c1 1875334316 JMJRKEQJISEZAL-MHZLTWQESA-N 445.632 4.661 0 50 IJAA CCC1(CC)CCc2nc(NC(=O)NC[C@@H]3CCS(=O)(=O)c4ccccc43)sc2C1 1875354931 UENYKYKRDQKNSR-HNNXBMFYSA-N 447.626 4.521 0 50 IJAA O=S(=O)(Nc1ccc(I)cc1)c1ccc(Cl)c2ccccc12 2325870086 JGQJLASUYQUWSP-UHFFFAOYSA-N 443.693 4.899 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCOCC2)C1 643957 COXZIDIKOPGBHC-INIZCTEOSA-N 444.572 4.763 0 50 IJAA O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 866912 QWEBPXLVJBQLNB-ZYHUDNBSSA-N 430.839 4.781 0 50 IJAA CCN(CC)CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3 8431828 FPATUCMGACVMHI-UHFFFAOYSA-N 443.638 4.769 0 50 IJAA COc1cccc(CC(=O)N(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 11937514 NHSRAIHUOTVPGB-DEOSSOPVSA-N 435.612 4.706 0 50 IJAA CCN(Cc1ccccc1)Cc1ccc(C(=O)NCc2cc3ccccc3s2)c(=O)[nH]1 12244360 AMIVWZKGGCDTTA-UHFFFAOYSA-N 431.561 4.542 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101087212 YFBXUAULPXKKJX-LFSCOCTRSA-N 427.287 4.557 0 50 IJAA O=C1[C@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc2ccccc2c1)[C@H]1ON=C(c2ccccc2Cl)[C@@H]31 245257002 VOBRPUMLTGDMEW-CMVUNENASA-N 442.902 4.668 0 50 IJAA Cc1nc(-c2ccccc2)c(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)s1 302760353 BJOWKESTPAXCAH-HXUWFJFHSA-N 433.577 4.837 0 50 IJAA Cc1ccccc1C[C@H]1CCCN1C(=O)c1cc(NC(=O)NCc2ccccc2)ccc1O 1875352481 IXXZXFSIEFDOJZ-HSZRJFAPSA-N 443.547 4.870 0 50 IJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccccc3)ccc2Cl)c1C 1062939 UPFCNIZVWWYRCT-UHFFFAOYSA-N 442.968 4.730 0 50 IJAA CCCOc1ccc(C(=O)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)cc1 2105537 HMMOQKJESANWAR-UHFFFAOYSA-N 427.497 4.858 0 50 IJAA COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 8399446 FVIMBPVIAIUCQK-FYJGNVAPSA-N 433.485 4.628 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)Cc2ccccc2)CC1 11665081 PINLIRFVQAUOOF-UHFFFAOYSA-N 427.592 4.874 0 50 IJAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cc3ccccc3cn2)C1 11771953 CBRSMAQGKDYFJC-RUZDIDTESA-N 438.474 4.541 0 50 IJAA CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)CSc1ccncc1)CCO2 11909842 XVMBFYQHWHMEND-VWLOTQADSA-N 434.561 4.721 0 50 IJAA Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)c2c(-c3ccccc3)noc2C)n1C 12035679 IHEWZQOLRFEZSK-MRXNPFEDSA-N 447.564 4.870 0 50 IJAA C[C@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1nccs1 12042915 VVDBKMTYEQXVEN-AVRWGWEMSA-N 433.577 4.659 0 50 IJAA CCN(Cc1c[nH]nc1-c1ccccc1)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 12301864 AOTDXGUYZPPCSX-QHCPKHFHSA-N 432.612 4.862 0 50 IJAA CN(Cc1ccc(Oc2ncccn2)cc1)CC1CCN(CCc2ccc(F)cc2)CC1 12704792 DCTXUKMKFMUOLV-UHFFFAOYSA-N 434.559 4.795 0 50 IJAA CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(=O)(=O)c1ccc(Cl)cc1 13896723 VVQCLPFZQAQARH-UHFFFAOYSA-N 436.867 4.696 0 50 IJAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc(I)c1 13957517 CUEXSPNPIJFKIE-UHFFFAOYSA-N 443.240 4.909 0 50 IJAA Cc1ccc(C(C)C)c(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 239025436 BPHKVHYPMUVSEY-SGEJCHJDSA-N 441.527 4.895 0 50 IJAA CCC(=O)Nc1cc(Cl)ccc1C(=O)N(Cc1ccc(OC)cc1)C[C@H]1CCCO1 952871655 AGISIWZVLYCONE-LJQANCHMSA-N 430.932 4.519 0 50 IJAA Cc1ccc(C(=O)N2CCC(C(=O)NCc3cc(Cl)ccc3OC(C)C)CC2)cc1 952978349 LFYGETSTWCIAGE-UHFFFAOYSA-N 428.960 4.604 0 50 IJAA COc1cc(Br)cc2cc(C(=O)Nc3ccccc3C(F)(F)F)c(=O)oc12 1108782 ISJRTZKAYYIXDE-UHFFFAOYSA-N 442.187 4.835 0 50 IJAA CC(C)CNC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 1148689 YVSXUFGMEXGMDR-UHFFFAOYSA-N 435.387 4.707 0 50 IJAA O=C(CSc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)Nc1ccccc1 1158859 RAOKZPFAHHTKQH-UHFFFAOYSA-N 439.349 4.828 0 50 IJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1 1183514 PPVGAHIUCKGZAX-UHFFFAOYSA-N 445.500 4.821 0 50 IJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3N2)cc1 1215202 AOKRQZLDJMOVIE-AZUAARDMSA-N 444.457 4.525 0 50 IJAA CCCC[C@H](C(=O)Nc1ccc(OC)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2357532 OJXACNOJIYADDE-GOSISDBHSA-N 435.307 4.796 0 50 IJAA O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2)c1ccc(Cl)cc1Cl 2829162 UTRZNXPIVMVEPB-GFCCVEGCSA-N 439.364 4.705 0 50 IJAA O=C(CCC1CCN(Cc2ccc3nonc3c2)CC1)NCc1cccc(C(F)(F)F)c1 12000370 UCOWDZYSFNVENW-UHFFFAOYSA-N 446.473 4.550 0 50 IJAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(Cc4cccc5ccccc45)CC[C@@H]32)cc1 12157631 JDMMITNYAYKHRM-SQHAQQRYSA-N 428.576 4.904 0 50 IJAA Cc1ccc(-c2cccc(CN3CCC[C@H](CCC(=O)N(C)C4CCN(C)CC4)C3)c2)o1 12227442 ZTPGGXOQWWSIAW-JOCHJYFZSA-N 437.628 4.800 0 50 IJAA Cc1cccnc1-c1ccc2c(c1)C[C@H](CNC(=O)Cc1cccc(C(F)(F)F)c1)O2 12243813 MYTSXUPFSHCYDR-HXUWFJFHSA-N 426.438 4.738 0 50 IJAA Cc1ccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)s1 14959763 FECKMUKLIBKZIA-QHCPKHFHSA-N 426.626 4.898 0 50 IJAA O=C(/C=C/c1cccs1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 15067419 PTDCFQWIJYHOPP-CZQLGGELSA-N 442.600 4.820 0 50 IJAA O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NC[C@H](O)c1c(Cl)cccc1Cl 2325727025 WGOVCWMYUBHSCJ-MAIVGLDJSA-N 443.330 4.830 0 50 IJAA CC(=O)c1cccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1180914 MDVGPNRKIHIJBX-UHFFFAOYSA-N 427.323 4.932 0 50 IJAA CCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 3147864 RLCANRURACTJRE-LLVKDONJSA-N 437.607 4.892 0 50 IJAA C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)c1 4019099 QWMOGBCJEZXUKA-WILYLXEWSA-N 448.420 4.988 0 50 IJAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccccc2OC(F)F)CC1 12573260 FUELHXRSXPQHGV-UHFFFAOYSA-N 433.495 4.685 0 50 IJAA COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1 13547120 WFBLGAWKWZHJRC-UHFFFAOYSA-N 432.589 4.768 0 50 IJAA COc1ccc(C(=O)N(Cc2ccc(OCC3CCC3)cc2)C2CC2)c(OC)c1OC 14994085 ALNMPGPWDHUYEA-UHFFFAOYSA-N 425.525 4.696 0 50 IJAA COc1ccc2c(c1)C1=C([C@H](c3ccc(F)cc3)N3NC=NC3=N1)[C@@H](c1ccc(C)cc1)O2 25783854 ZYXIFFHDPZZVEO-LOSJGSFVSA-N 440.478 4.947 0 50 IJAA O=C(N[C@@H](Cc1cccc2[nH]ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 95831048 DJVFXTSCQFAXNM-DEOSSOPVSA-N 426.472 4.702 0 50 IJAA in-vitro CCN(CC)S(=O)(=O)N1C[C@@H](c2ccccc2Cl)c2c([nH]c3ccccc23)[C@H]1C 252452907 NAWMQCOLNLIPHN-QAPCUYQASA-N 431.989 4.916 0 50 IJAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3c[nH]c4cc(C(=O)O)ccc34)nc2-c2ccccc2)o1 1848442863 MAKBAHVENIHALG-UHFFFAOYSA-N 427.416 4.557 0 50 IJAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccn([C@H](C)c2ccccc2)n1 2325842071 NHQGSNPKEIDFQE-OAHLLOKOSA-N 434.359 4.673 0 50 IJAA CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1C 947677 GERVZSHKDFIARL-LLVKDONJSA-N 443.594 4.913 0 50 IJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(C)cc3)C2)cc1OC 1113525 VYRVKNUCESIQHY-QFIPXVFZSA-N 436.533 4.552 0 50 IJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Br)cc2)sc(C(C)=O)c1C 1116312 UYEWITSQYPDSGV-JXMROGBWSA-N 436.327 4.850 0 50 IJAA COCc1ccc(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1 11874633 KTAPQKDDOKNISQ-HXUWFJFHSA-N 434.536 4.952 0 50 IJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)C3CCC3)CC2)cc1OC 14991417 BXEWWQNKOWJAQU-UHFFFAOYSA-N 437.515 4.823 0 50 IJAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1OC 19641323 SDIRNXQAYYDAMC-JKSUJKDBSA-N 444.553 4.709 0 50 IJAA COc1ccc(-c2csc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19643621 XDYOBIUTIWTZSZ-IAGOWNOFSA-N 445.537 4.818 0 50 IJAA Cc1cccn2c(CNCc3cccc(C(F)(F)F)c3)c(C(=O)N3CCCCC3)nc12 55281309 RVDPEQUZJLVIKA-UHFFFAOYSA-N 430.474 4.577 0 50 IJAA Cc1nc(C)c(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)nc1C 55284951 PDFYETBLIMTRRY-QHCPKHFHSA-N 431.540 4.582 0 50 IJAA Cc1nc2ccc(Br)cn2c1C(=O)N1CCC(Oc2ccccc2Cl)CC1 225422756 BSUGPRVQGGAQBU-UHFFFAOYSA-N 448.748 4.742 0 50 IJAA S=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cnc2ccccc2n1 225508920 ZYWNOOSSVAHFIT-VWLOTQADSA-N 437.572 4.898 0 50 IJAA O=C(N[C@@H](c1ccccc1)C1(CO)CC=CC1)c1cc2scc(Br)c2[nH]1 2325860654 OQXNUTLAZBKFSQ-SFHVURJKSA-N 431.355 4.792 0 50 IJAA O=C(NCc1ccc(F)cc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720073 QFANYEUCKMDJJU-UHFFFAOYSA-N 436.846 4.815 0 50 IJAA CCOCCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2516900 MIJLZGZLQLAQCM-GFCCVEGCSA-N 433.810 4.893 0 50 IJAA O=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1 3000079 GKAOFIMMHHMROE-UHFFFAOYSA-N 447.306 4.574 0 50 IJAA Cc1nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)[nH]c1Cc1ccc(O)cc1 12372052 MVFBJFMXIYHJFI-UHFFFAOYSA-N 436.562 4.869 0 50 IJAA Cc1cc(=O)c(C(=O)N2CCCCC2)c2n1-c1ccccc1S[C@H](c1cccnc1)C2 12726633 LCUOHICZZSSPFO-QHCPKHFHSA-N 431.561 4.557 0 50 IJAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3cc4ccccc4oc3=O)C2)c1 14886295 PUXIAPHZRSENCI-OAQYLSRUSA-N 439.515 4.887 0 50 IJAA O=C(CCC1CCN(C(=O)CN2CCC[C@@H](c3ccccc3)C2)CC1)Nc1ccccc1 15062865 NBHNYDDXTURAID-XMMPIXPASA-N 433.596 4.524 0 50 IJAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl 16790682 VAMSKRBBMAUQEJ-HNNXBMFYSA-N 440.824 4.765 0 50 IJAA CC(C)N1CC[C@@H](NCC(=O)Nc2ccnn2C2CCCC2)[C@H]1c1ccc(Cl)c(F)c1 225420425 MPAJUUVDBCZPTE-NFBKMPQASA-N 447.986 4.543 0 50 IJAA COC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257358787 WKTMPEKHRSIDAY-NXZRZXKHSA-N 434.617 4.747 0 50 IJAA O=C1O[C@@H](C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)Cc2ccccc21 1113855 UUZWISVUAZWXHQ-QGZVFWFLSA-N 433.316 4.761 0 50 IJAA COc1ccc(/C=C2\N=C(S)N(c3ccc(F)cc3)C2=O)cc1COCC(F)(F)F 2791235 NHRKGHQCIOETFX-SXGWCWSVSA-N 440.418 4.587 0 50 IJAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccs1 2871544 JILXPKBVPKWENG-OAQYLSRUSA-N 442.334 4.518 0 50 IJAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 12005257 NDJJQTJOQRITGA-XMMPIXPASA-N 436.575 4.620 0 50 IJAA CN(Cc1cccc(OC2CCN(C(=O)CC3CCCC3)CC2)c1)Cc1cscn1 12157099 QAYKLCNUHVKRAC-UHFFFAOYSA-N 427.614 4.725 0 50 IJAA COc1cc(C(=O)N2CCC[C@@H](C(=O)c3cccc4ccccc34)C2)cc(OC)c1OC 12458378 CJKHKVDAEFDPFY-GOSISDBHSA-N 433.504 4.601 0 50 IJAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3nc(C(C)C)cs3)C2)cc(OC)c1 12586637 YRJXMKTYJSEOJZ-QGZVFWFLSA-N 431.602 4.915 0 50 IJAA O=C(C1CC1)N1CCC(Oc2ccc(C(=O)N3CCC[C@@H]3c3ccc(F)cc3)cc2)CC1 12592083 QKBAEOGOLRBNJG-XMMPIXPASA-N 436.527 4.583 0 50 IJAA CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCC(=O)Nc1ccccc1 17097290 LAKOWUAXOAQMDJ-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 100684188 MGMHBWAUAKEYAO-LAQRGFTBSA-N 427.522 4.504 0 50 IJAA CC(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 100736432 GUXHSSDEXOEKQB-FUHIMQAGSA-N 440.849 4.567 0 50 IJAA O=C(Cc1csc(N2CCCC2=O)n1)O[C@@H]1CCCCc2c(Br)cccc21 240786092 IAEJCHHJAFPBNE-QGZVFWFLSA-N 449.370 4.586 0 50 IJAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N[C@H]1CCC[C@H](C2CC2)C1 1875261040 NDGBSUUQEBSAEJ-ICSRJNTNSA-N 426.586 4.737 0 50 IJAA O=C(N[C@@H](CNC(=O)[C@@H]1CC12CC2)c1ccc2ccccc2c1)c1cncc2ccccc12 1875361598 WLFXQHPVNZUUEJ-DQEYMECFSA-N 435.527 4.775 0 50 IJAA COc1cc2ccccc2cc1C(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C 812119 BJKKIANRGGSKMI-UHFFFAOYSA-N 429.505 4.884 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc(C)c1C 997653 HFFLHMCGYSCERT-UHFFFAOYSA-N 435.542 4.990 0 50 IJAA Cn1ncc2c1ncn1nc(-c3cccc(COc4cc(Cl)ccc4Cl)c3)nc21 2800110 BGNYPLZPNJUGDA-UHFFFAOYSA-N 425.279 4.564 0 50 IJAA COc1cccc(C2=N/C(=C/c3ccc(OC(=O)c4ccccc4C)c(OC)c3)C(=O)O2)c1 2819267 YBSRTRLYOJTZDP-FYJGNVAPSA-N 443.455 4.576 0 50 IJAA CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21 8666169 YTWOPTMZSPJZRV-UHFFFAOYSA-N 426.472 4.649 0 50 IJAA Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641654 SQJPLKIUAODTIE-UHFFFAOYSA-N 431.492 4.626 0 50 IJAA Cc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 659067 ZQUZGIJTDOLLDG-DLBZAZTESA-N 427.522 4.894 0 50 IJAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)NC2CCCCC2)c(Cl)cc1Cl 1197021 UFDQHAMBQKKIHE-UHFFFAOYSA-N 427.353 4.857 0 50 IJAA Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1201478 ZSPBARMCJFCGLS-UHFFFAOYSA-N 442.968 4.521 0 50 IJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccc(C)cc2)cc1 1201512 CZCHQQBSPLTZKU-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA Cc1cc(C)nc(Nc2nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)n[nH]2)n1 2853686 FNRUFCPSZZZTTP-UHFFFAOYSA-N 434.891 4.920 0 50 IJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)cc1OC 9559779 WSPNAICHWIFJEH-IBGZPJMESA-N 433.504 4.653 0 50 IJAA CSc1ccccc1OCc1cc(C(=O)N2CCCC[C@@H]2CCc2ccccn2)no1 11937777 YNTWWPVZERXGLW-LJQANCHMSA-N 437.565 4.998 0 50 IJAA COc1ccc(OC)c(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1 15007206 YCCHYQPNBHGXLU-LJQANCHMSA-N 438.597 4.504 0 50 IJAA C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 239425796 VGPNLODJAXQSKT-NFFDBFGFSA-N 438.391 4.921 0 50 IJAA CCOC(=O)c1c(C)nc(C(Cl)(Cl)Cl)nc1NC(=O)Nc1ccc(C)cc1 1776111199 GAXUGHDZDWSVHU-UHFFFAOYSA-N 431.707 4.741 0 50 IJAA O=C(NC[C@@H]1CCCC[C@@H]1OCC(F)(F)F)NC[C@H]1CCCC[C@H]1OCC(F)(F)F 2325735520 AFNVMMIJACPQBR-GEEKYZPCSA-N 448.448 4.561 0 50 IJAA CCn1c(SCC(=O)NCc2ccccc2)nc2scc(-c3ccccc3)c2c1=O 947737 GZLDXQRWOOKIRI-UHFFFAOYSA-N 435.574 4.553 0 50 IJAA Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 954861 KPUOKGZRWSLFFL-UHFFFAOYSA-N 429.472 4.897 0 50 IJAA CCc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12 1065360 WTUBRLSVHPJKPD-UHFFFAOYSA-N 429.958 4.799 0 50 IJAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N[C@H]1CCCc2c1cnn2-c1ccccc1F 12112333 JJKBZIZEXKFKKN-QHCPKHFHSA-N 443.526 4.550 0 50 IJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccnc(Cl)c1 12585932 XWWGVVJPCNDDOV-KRWDZBQOSA-N 439.909 4.781 0 50 IJAA COc1cc(CN(C)CC2CCN(CCc3cccc(F)c3)CC2)cc(Cl)c1OC 12712193 CYGUGSOEEHZSCQ-UHFFFAOYSA-N 434.983 4.883 0 50 IJAA CC[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 17099310 KQIQANBAHRHXRF-LBPRGKRZSA-N 434.945 4.972 0 50 IJAA OC1(c2ccc(Br)cc2)CCN(Cc2ccccc2Br)CC1 23282589 IIRHQKVISNASGV-UHFFFAOYSA-N 425.164 4.695 0 50 IJAA O=C(c1nc2sccn2c1CN1CC[C@H](c2ccc(F)cc2)C1)N1CCCCCCC1 23340172 YQBUVQXLLUXCKT-IBGZPJMESA-N 440.588 4.931 0 50 IJAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239165327 NYGGRSQZLHLJPK-RNIPGJKVSA-N 439.533 4.752 0 50 IJAA O=C(NCC[C@@H](c1ccccc1)c1ccco1)c1cccc(OCC(=O)N2CCCCC2)c1 670433915 CPXGHLGYLRRFRW-DEOSSOPVSA-N 446.547 4.623 0 50 IJAA Cc1cc(N[C@@H](C)C(=O)Nc2ccc(Br)cc2)ccc1OC1CCOCC1 738429027 OUZQLOZWKPMPIC-HNNXBMFYSA-N 433.346 4.754 0 50 IJAA C=CC(=O)NCc1ccc(C(=O)N[C@H](C)c2ccc(OCc3ccccc3)c(OC)c2)cc1 919985913 OVIAQWXVXUDIPB-LJQANCHMSA-N 444.531 4.567 0 50 IJAA Cc1ccc2nc(C)cc(C(=O)N[C@@H](c3ccccc3)c3cccc(S(C)(=O)=O)c3)c2c1 1875264959 JPHQUGUKPMGCNI-VWLOTQADSA-N 444.556 4.775 0 50 IJAA COc1cc(CNC(=O)c2ccc3cncc(Br)c3c2)cc(Cl)c1OC 1875349942 UKQOCAWFBLRVPI-UHFFFAOYSA-N 435.705 4.598 0 50 IJAA O=C(NC[C@@H]1CCC2(CCC2)CO1)c1c(NC(=O)C2CCCCC2)sc2c1CCC2 1875357469 INHRBUWPNOPZHB-KRWDZBQOSA-N 430.614 4.835 0 50 IJAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1OC(F)F 949677 MMYFJSSOONNFDY-AWEZNQCLSA-N 432.370 4.748 0 50 IJAA O=c1c2ccccc2nc(SCc2ccc(F)cc2)n1C[C@@H]1COc2ccccc2O1 1131267 APGRWLUIJNVXEY-GOSISDBHSA-N 434.492 4.668 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)cc1Cl 1146879 NPEWJKJNYNPQMR-UHFFFAOYSA-N 428.941 4.720 0 50 IJAA CCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)Nc1ccccc1-2 2906342 MONGQPCTNUIPAN-KRWDZBQOSA-N 445.342 4.925 0 50 IJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)c1 9559781 BRBPCUSRZBWFDN-SFHVURJKSA-N 433.504 4.653 0 50 IJAA O=C(CCC1CCN(C(=O)c2ccccc2F)CC1)NCc1cccc(C(F)(F)F)c1 12595856 YQMWPGQWSOCXHX-UHFFFAOYSA-N 436.449 4.793 0 50 IJAA COC(=O)c1ccccc1S[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O 101268729 FNJUXOKIZGGNPM-NRFANRHFSA-N 433.485 4.690 0 50 IJAA CN(C)c1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(Cl)c3)C2)c1 252499129 RVUUCOZPKMBINH-QHCPKHFHSA-N 439.968 4.946 0 50 IJAA COc1ccc2c(NC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)n[nH]c2c1 1467618910 YDMOCCUNBSXPIZ-UHFFFAOYSA-N 427.386 4.981 0 50 IJAA O=S(=O)(N[C@H]1c2ccccc2CC12CC2)c1ccc(Br)c(C(F)(F)F)c1 1875362360 BKZBNINJOXHDPH-INIZCTEOSA-N 446.288 4.824 0 50 IJAA S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCC1 780572 VSKNJEUCXGOTIX-UHFFFAOYSA-N 426.549 4.937 0 50 IJAA CCOc1ccc([C@@H]2Oc3c(cc(Br)cc3OC)C=C2[N+](=O)[O-])cc1OC 1070920 WOZFYSBNRUZDOZ-SFHVURJKSA-N 436.258 4.616 0 50 IJAA CCOc1ccccc1N(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 1207977 DXYUMKBLSOGIDW-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA NC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCC2 2132478 BCHLWUNRLGOKAA-UHFFFAOYSA-N 427.353 4.830 0 50 IJAA COC(=O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O 2881768 FNJUXOKIZGGNPM-OAQYLSRUSA-N 433.485 4.690 0 50 IJAA O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F 3947932 TWQYWUXBZHPIIV-UHFFFAOYSA-N 449.260 4.702 0 50 IJAA investigational CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCOc4ccccc4)c3C)C2)cc1 8594135 IZKAWYYDKHKYPZ-IBGZPJMESA-N 433.504 4.870 0 50 IJAA COC(=O)c1c(NC(C)=O)c2cc(NCC(C)C)cnc2n1CCc1c[nH]c2ccccc12 20599978 PUMHTGDPPMVJFP-UHFFFAOYSA-N 447.539 4.573 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc2c1OCO2 253399666 DEKIJAHTYGAYRE-KRWDZBQOSA-N 442.423 4.638 0 50 IJAA biogenic CC1(c2ccccc2F)CN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C1 1875263605 CFZVAQQCOPJIPJ-UHFFFAOYSA-N 436.487 4.688 0 50 IJAA N[C@H]1CN(CC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)CCc2ccccc21 1875344475 FFWVLTGKBZVMAY-AWEZNQCLSA-N 433.166 4.797 0 50 IJAA CC(C)(C)OC(=O)Nc1ccc(CN=c2[nH]n3cc(-c4ccc(F)cc4)nc3s2)cc1 1875359014 QSMPQFULYOYOFR-UHFFFAOYSA-N 439.516 4.978 0 50 IJAA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)C(Cl)(Cl)Cl 1112794 KBMASUYRMITOKX-UHFFFAOYSA-N 435.492 4.961 0 50 IJAA O=C(CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1)c1ccccc1 1738457 PNIMEKPAWKFWRZ-DEDYPNTBSA-N 442.496 4.775 0 50 IJAA CC(C)Oc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1 4196550 ZGLQWDHQFUSVOP-UHFFFAOYSA-N 440.594 4.601 0 50 IJAA CC[C@H](NC(=O)[C@]1(C)CC1(Br)Br)C12CC3CC(CC(C3)C1)C2 8454314 VSGHKYNDRFWKGI-ZBFQPJSCSA-N 433.228 4.994 0 50 IJAA CC(C)n1cc(C(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cn1 11842366 PCUNILOKSLAXHX-LJQANCHMSA-N 436.522 4.510 0 50 IJAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3cnn(-c4ccccc4)c3)C2)cc(OC)c1 11956449 CQQMLWVTSALLKU-FQEVSTJZSA-N 448.567 4.520 0 50 IJAA COc1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cc1O 12209630 UZKGTIIREKVNHU-OAQYLSRUSA-N 433.508 4.581 0 50 IJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccccc1N(C)C 12434956 LXSRULMABZGLIZ-HXUWFJFHSA-N 447.545 4.798 0 50 IJAA COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 12581759 AEYOFHYALBYQJX-UHFFFAOYSA-N 447.539 4.630 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1cccs1 13568065 GTPNOVUDWFGNIT-UHFFFAOYSA-N 431.517 4.709 0 50 IJAA CCOc1cc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)ccc1OC 16677741 JKQCAPYXHFJZBY-RUZDIDTESA-N 443.551 4.599 0 50 IJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCC3)C1 17102534 LWPBGIQHUQPKBU-ZWKOTPCHSA-N 438.549 4.875 0 50 IJAA Cc1cc(N2CCN(C/C=C/c3ccccc3)CC2)n2ncc(-c3ccc(F)cc3)c2n1 21798947 ISIXAHSFLWBNMU-VMPITWQZSA-N 427.527 4.679 0 50 IJAA Cc1ccc(CN(C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)c(C)c1 55035777 MAXSEMBGKUIOBK-UHFFFAOYSA-N 431.005 4.644 0 50 IJAA Cc1cn(C(C)C)nc1NC(=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 252495405 OPWFDCCQJJBYBV-UHFFFAOYSA-N 433.537 4.550 0 50 IJAA O=C(N=c1[nH]nc(COc2ccc(Cl)cc2)s1)NCc1ccc(C(F)(F)F)cc1 1875280306 RFQIBCDZDJDDGZ-UHFFFAOYSA-N 442.850 4.533 0 50 IJAA O=C(Nc1cnc2ccccc2c1)N1CCCN(C(=O)Nc2cnc3ccccc3c2)CC1 2325720314 QWWODUJAOIBUGD-UHFFFAOYSA-N 440.507 4.555 0 50 IJAA C[C@@H](Oc1cccc(Br)c1)C(=O)Nc1sc(-c2ccccc2)cc1C(N)=O 954533 OCTRBFAWWPOGMO-GFCCVEGCSA-N 445.338 4.683 0 50 IJAA O=C(COc1ccc(C(=O)NCc2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1 955528 GQWCRDXPGOFCLF-UHFFFAOYSA-N 428.410 4.653 0 50 IJAA COc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C 1117712 OTDVMNUZTKTKRK-UHFFFAOYSA-N 432.973 4.754 0 50 IJAA Cc1cccc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccccc4)n23)c1 1121177 YHOHLRJYXMMMRG-UHFFFAOYSA-N 425.517 4.984 0 50 IJAA CO[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1 1142144 QNTSATFTWSSLNK-XMMPIXPASA-N 446.528 4.967 0 50 IJAA aggregator Cc1ccsc1[C@H]1[C@@H](Oc2ccc(Cl)cc2)C(=O)N1Cc1ccc2c(c1)OCO2 1422028 HEFRAVIBLFBWNT-WOJBJXKFSA-N 427.909 4.970 0 50 IJAA CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1 2172707 BLIFQMWYIQKZHL-FQEVSTJZSA-N 447.516 4.882 0 50 IJAA COc1cc(NC(=O)COc2c(C)cc(C)cc2Br)ccc1NC(=O)C(C)C 2840859 PPEBZUJKCGCOOO-UHFFFAOYSA-N 449.345 4.687 0 50 IJAA COc1ccc2c(c1)c(CC(=O)NCc1ccoc1)c(C)n2C(=O)c1ccc(Cl)cc1 8856437 YDWVTUYHRMEEKK-UHFFFAOYSA-N 436.895 4.752 0 50 IJAA O=C(NC[C@@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)O1)c1ccccc1 11840581 WKOSZSPAHQXTJP-NRFANRHFSA-N 432.486 4.649 0 50 IJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3ccc5nsnc5c3)CC4)ccc2s1 12029632 ZSZWINOWQWFTDQ-QGZVFWFLSA-N 449.605 4.850 0 50 IJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccnc2)CC1 12162916 ARUQWPUITDHWCA-VWLOTQADSA-N 435.543 4.718 0 50 IJAA O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2cc3ccccc3o2)CC1 12431533 ZGAWGGILOIXJOK-UHFFFAOYSA-N 447.470 4.890 0 50 IJAA COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 13153449 HTOMMBPOSYARSE-UHFFFAOYSA-N 428.532 4.531 0 50 IJAA COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)cc2c1OCO2 14884602 CMFYPRLENZUTNB-UHFFFAOYSA-N 440.550 4.774 0 50 IJAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3ccc(-c4ccccc4)cc3)C2)CC1 14967797 KYHCBCSKZVLRDV-QHCPKHFHSA-N 433.640 4.898 0 50 IJAA CC/C1=C\C(=O)O[C@H]2C[C@@H](CC[C@H](CC)/C=C/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 45789111 ZLTLNJYKYSXTHS-KYWFDNTGSA-N 449.613 4.640 0 50 IJAA in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@H]3C=C(CCCCCCC1)[C@H]34)C2 104301951 SADZDTGPIAWMDY-XVDSGGGISA-N 435.612 4.935 0 50 IJAA CCOC(=O)/C(=C/c1cc(OC)c(O)c(OC)c1)c1nc(-c2ccc(C)cc2)cs1 170600435 PWUUKMOZFUKVLQ-LICLKQGHSA-N 425.506 4.945 0 50 IJAA Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]3[C@H]2c2ccco2)cc1 238923545 OSIPTGSIYCIGGH-ZCNNSNEGSA-N 442.393 4.658 0 50 IJAA COC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257358788 WKTMPEKHRSIDAY-PJNJDZDSSA-N 434.617 4.747 0 50 IJAA COc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1OC 263619214 XMMNUSVFLFILQY-FQEVSTJZSA-N 438.871 4.542 0 50 IJAA CC(C)Cn1ccc(CNC(=O)Nc2ccnc(Oc3ccccc3Br)c2)n1 1875327670 FJIAYBJIEPJETA-UHFFFAOYSA-N 444.333 4.811 0 50 IJAA O=C(Nc1ccc2c(c1)N(C(=O)Cc1ccccc1)CC2)c1cc2cc(F)ccc2cn1 1875337088 SUFMYSPDIZUPGQ-UHFFFAOYSA-N 425.463 4.758 0 50 IJAA O=C(c1ccc(COc2ccc3ccccc3c2)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 653339 NIGKWZRVYJMGDG-HSZRJFAPSA-N 446.400 4.840 0 50 IJAA Cc1sc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)c(C(N)=O)c1C 1073723 APWUAMPAFYRKFY-UHFFFAOYSA-N 436.924 4.980 0 50 IJAA CCOC(=O)c1ccc(COC(=O)c2ccc(C)c(NC(=O)CC)c2)c(Br)c1 1115774 DUUOUCKYGFVYIT-UHFFFAOYSA-N 448.313 4.640 0 50 IJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)[C@H]1CC(c2c(F)cccc2Cl)=NO1 1126219 DRLFPDGSAXPMOZ-LJQANCHMSA-N 444.869 4.612 0 50 IJAA CCOc1ccc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)c(OCC)c1 2847748 FNFOSGGTKDXURE-BOPFTXTBSA-N 447.354 4.509 0 50 IJAA O=C(c1cccc(F)c1F)N(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 11662485 ARZNMIKTJGJYKX-FQEVSTJZSA-N 433.587 4.548 0 50 IJAA CCC(=O)N(Cc1cc2cc3c(cc2nc1-c1cc(OC)ccc1OC)OCO3)C1CC1 12245271 ZFADOSLLNCCIQO-UHFFFAOYSA-N 434.492 4.549 0 50 IJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(c3ccc4cccc(OC)c4n3)C2)c1 15068061 HXLDTRKYPJIBRB-IBGZPJMESA-N 433.552 4.565 0 50 IJAA COc1ccc(C(=O)[C@H]2CCCN(Cc3cnc(-c4ccccc4C)nc3)C2)c(OC)c1 15077509 CEVXFPXCJJVYRI-FQEVSTJZSA-N 431.536 4.564 0 50 IJAA Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1 17101173 NQZDHIARKGAKET-UHFFFAOYSA-N 437.352 4.740 0 50 IJAA Cc1ccc(C(=O)N2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)s1 55042214 ZIFUKWDVORZEFQ-LJQANCHMSA-N 437.531 4.502 0 50 IJAA Cc1cc(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)cc(C)c1Cl 239284696 BXIYIWNAVDDZBX-KNPYFFGGSA-N 447.918 4.734 0 50 IJAA 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@H]3[C@@](C)(O)C[C@@]12C 257350271 WBDZTYXCQAXFQG-GRZRSLORSA-N 434.617 4.890 0 50 IJAA CCC(CC)(CNC(=O)N=c1[nH]nc([C@H]2CCCO2)s1)c1ccc(Cl)c(Cl)c1 1875320857 XNYSFFJWZLLOPO-OAHLLOKOSA-N 443.400 4.998 0 50 IJAA O=C(Cn1c(=O)sc2cccc(Cl)c21)O[C@H](C(=O)c1ccccc1)c1ccccc1 632907 NCQUUCIFPSPXIO-QFIPXVFZSA-N 437.904 4.884 0 50 IJAA COc1ccc(Br)cc1[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)cc1 845495 BDQWSLMYLHYUMW-INIZCTEOSA-N 448.791 4.547 0 50 IJAA Cc1cc(-n2nc3ccccc3n2)c2oc(SCC(=O)N[C@@H](C)c3ccccc3)nc2c1 1148862 KEFWSPCNIRTBPF-INIZCTEOSA-N 443.532 4.840 0 50 IJAA CC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(F)cc3C)C2)c1C 11873223 BCDONEYYFMYQFX-SFHVURJKSA-N 427.520 4.553 0 50 IJAA COc1cccc([C@H]2CCCCN2C(=O)c2cc(COc3ccc(C(C)=O)cc3)on2)c1 12586945 MIEFFGVNPJOAIC-XMMPIXPASA-N 434.492 4.832 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@@H](C)COc2ccccc2)CC1 14980576 VLXQEEVKZVAETN-IBGZPJMESA-N 449.555 4.640 0 50 IJAA COc1cccc(CN2CC[C@H](N(C)[C@@H](C)c3cc(-c4ccccc4)[nH]n3)CCC2=O)c1 23543970 DRFLMNULGKRQTG-SIKLNZKXSA-N 432.568 4.659 0 50 IJAA CC(C)(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)c4ccccc4[C@@H]23)cc1 170621849 OWHVNGPMCLATHU-VWLOTQADSA-N 434.499 4.791 0 50 IJAA Cc1cc(Cl)ccc1N1C(=O)[C@@H](Cc2c[nH]c3ccc(Br)cc23)N=C1O 328595421 UUYHXEKYIWWWGM-MRXNPFEDSA-N 432.705 4.764 0 50 IJAA Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1 478490945 ZLWLEHRDKLJJEX-IBGZPJMESA-N 437.544 4.911 0 50 IJAA Cc1[nH]nc(NC(=O)[C@@H]2CCC(=O)N(c3cccc(F)c3)C2)c1-c1cccc(Cl)c1 1306116537 NLQAPQTZBQRXAB-OAHLLOKOSA-N 426.879 4.559 0 50 IJAA Cc1nc([C@H](NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)[C@H](C)O)cs1 2325839189 LJPHBOOHDNIEJQ-LFVRLGFBSA-N 437.540 4.910 0 50 IJAA COC(=O)c1cc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc(C(=O)OC)c1 656125 JIFIXFYFCJCYDI-UHFFFAOYSA-N 444.443 4.629 0 50 IJAA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 861146 RUKMOBHMYCMLCR-VWLOTQADSA-N 442.515 4.679 0 50 IJAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(I)cc1Cl 1218363 QNJFPBOLSYWCDN-UHFFFAOYSA-N 436.076 4.924 0 50 IJAA Cc1cc(C)cc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)c1 3051353 LWEHIEYTTUIGFE-UHFFFAOYSA-N 431.923 4.780 0 50 IJAA COC(=O)c1ccc(CN2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)cc1 11784431 MKNQIMQPEMFXBL-RUZDIDTESA-N 431.532 4.534 0 50 IJAA CCN(CC1CCN(C2CCN(C)CC2)CC1)C(=O)c1ccccc1-c1ccc(F)cc1 12304189 CQJJWVFIZPBCKY-UHFFFAOYSA-N 437.603 4.761 0 50 IJAA COCCCn1c(S)nnc1-c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 13960931 XUSXANMTMPTYCE-UHFFFAOYSA-N 446.580 4.759 0 50 IJAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc(F)c(F)c4)cc3c2)CC1 14966241 CZTKWFSZPGESRB-UHFFFAOYSA-N 428.479 4.903 0 50 IJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2cc(Cl)ccc2OC(C)C)NC(=S)N1 18093621 ITDGRXQWLNFJRP-HXUWFJFHSA-N 429.973 4.867 0 50 IJAA CCNC(=O)c1cccc(Oc2nc(C(F)(F)F)nc3ccc(Br)cc23)c1 170623499 TUWFJVIIPBRSHD-UHFFFAOYSA-N 440.219 4.953 0 50 IJAA COC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257358785 WKTMPEKHRSIDAY-BPLBAMJDSA-N 434.617 4.747 0 50 IJAA CN(C)c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(=O)C1CC1 299759541 OJWXZKVGJFKNSS-UHFFFAOYSA-N 437.927 4.622 0 50 IJAA CC1(C)CCCO[C@H]1CCNc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCCSC1 1875350469 OIIAOGNLUPMELQ-YJBOKZPZSA-N 447.066 4.521 0 50 IJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2Cl)o1 629412 OMAFOSPPVBWRMB-UHFFFAOYSA-N 429.900 4.961 0 50 IJAA CSc1cccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c1 2836538 PQSHICSKNWRPGI-UHFFFAOYSA-N 433.371 4.662 0 50 IJAA O=C(CCc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 2843701 GGWCMKOUSKLRKX-UHFFFAOYSA-N 447.966 4.874 0 50 IJAA O=C(c1ccc(F)cc1)N1CCC(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 2998077 GOBBCJPRTLWSIM-UHFFFAOYSA-N 430.523 4.907 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 9435249 HUAPZXHZEINKAL-AYOQOUSVSA-N 436.478 4.957 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1cnc(CN2CCCC2)s1 14969176 CYURLUQYYWVDCR-LJQANCHMSA-N 449.624 4.677 0 50 IJAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1C[C@H]1COc2ccccc2O1 252523255 CEUNOOFTTSORSQ-HNNXBMFYSA-N 439.924 4.865 0 50 IJAA Cc1nc(C(C)C)sc1C(=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 915277602 YAPNHOQUGWQDKS-CQSZACIVSA-N 447.626 4.676 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(CC(F)F)C3)c12 1875318580 URQPCAKIPDQYLD-UHFFFAOYSA-N 425.357 4.944 0 50 IJAA Clc1cccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c1 2804345 DFIQOVFKEWOMBE-UHFFFAOYSA-N 442.866 4.956 0 50 IJAA CSCC[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 2816768 MAEJLATWBATNFV-QFIPXVFZSA-N 448.544 4.542 0 50 IJAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)c2ccc4ccccc4c2)C3)n1 11784184 NUSKDZBMPMJXCH-FQEVSTJZSA-N 427.479 4.786 0 50 IJAA O=C(c1cccc(-n2cccn2)c1)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 11841952 NQCVSIQXIJPTSU-GOSISDBHSA-N 433.462 4.560 0 50 IJAA C/C(=C\c1ccccc1)CN(C)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 11881347 LNWALDDZDNOEDP-FIWMFUAISA-N 449.624 4.680 0 50 IJAA CC(=O)Nc1cccc2nc(CN3CCC(CO)(Cc4ccccc4Cl)CC3)ccc12 15073247 VCPNYWVVLIIWLE-UHFFFAOYSA-N 437.971 4.664 0 50 IJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1 17097878 WSPPJNKKFXQGPV-UHFFFAOYSA-N 432.398 4.879 0 50 IJAA CC(C)(C)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 239235765 WQMBMAXTGAIWFA-MRIDXKINSA-N 441.527 4.761 0 50 IJAA COc1cc(NC(=O)c2cc(NCc3ccccc3)nc3ccccc23)ccc1NC(N)=O 475725831 FSURXWXVKAVVOK-UHFFFAOYSA-N 441.491 4.598 0 50 IJAA O=C(O)c1cc(S(=O)(=O)Nc2cc(Cc3ccccc3)ccc2O)cc2ccccc12 1875279560 XFRAGCFZUGNQCE-UHFFFAOYSA-N 433.485 4.635 0 50 IJAA CC1(C)COc2ccc(S(=O)(=O)N[C@H](c3ccccc3)c3ccc4c(c3)CCCO4)cc21 1875342931 ADNZHFAEYPOXQZ-RUZDIDTESA-N 449.572 4.750 0 50 IJAA O=C(CS[C@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(Cl)cc1 821698 CWEWLZOPBOOXFN-HNNXBMFYSA-N 443.739 4.651 0 50 IJAA O=C(NCc1ccco1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 870088 ZKLJWCCWDOPBON-UHFFFAOYSA-N 446.528 4.605 0 50 IJAA COc1cc(NC(=O)COc2c(C)cc(Br)cc2C)c(OC)cc1Cl 955077 JVPAROWSEHKVRP-UHFFFAOYSA-N 428.710 4.754 0 50 IJAA C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 1049411 JEISOKJKCZDNGF-MRXNPFEDSA-N 444.940 4.926 0 50 IJAA COc1ccccc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 1068109 MJHAXEKYHGDBPT-UHFFFAOYSA-N 437.487 4.831 0 50 IJAA Cc1c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cccc1C(=O)O 1127242 UMXMBXAANUPGNG-UHFFFAOYSA-N 443.322 4.736 0 50 IJAA CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 1161676 YVHPQQUNZJXPFI-HVOBPNNYSA-N 432.879 4.758 0 50 IJAA O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCC(=O)c1ccc2ccccc2c1 1848979 GMHHUIPDODLOKD-UHFFFAOYSA-N 437.495 4.514 0 50 IJAA COc1ccc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)cc1Cl 2816862 BQYFXOIDYNITFW-NHDPSOOVSA-N 436.920 4.996 0 50 IJAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(F)cc2)c1 2915234 OGIYHRCVPCNDAL-ZEQRLZLVSA-N 426.451 4.639 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455753 ABVIEQCPXIOJDM-HZPDHXFCSA-N 431.485 4.645 0 50 IJAA CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1 8846813 XULLARFSJMHKLO-UHFFFAOYSA-N 427.397 4.802 0 50 IJAA Cc1nc(N2CCC(C(=O)N(C)Cc3cccc4ncccc34)CC2)nc2ccc(F)cc12 12039042 QIZSBEOQZGJYOA-UHFFFAOYSA-N 443.526 4.501 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CCCC[C@H]2c2cccnc2)(Cc2cccc3ccccc23)N1 12099728 IOLNHGJUTJMMLZ-LBNVMWSVSA-N 441.575 4.960 0 50 IJAA COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)/C=C/c1cccc(F)c1 12513344 SVPJJURMHWUBDU-DHZHZOJOSA-N 441.528 4.714 0 50 IJAA O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1 12571399 OYSSNUWMMYLNMS-IBGZPJMESA-N 441.453 4.685 0 50 IJAA O=C1C[C@H](N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 13153155 VMFABBZIIJAPEI-SFHVURJKSA-N 444.318 4.646 0 50 IJAA Cn1nc(C(F)(F)F)cc1[C@@H]1CCCCCN1C(=O)c1cc(-c2ccccc2F)no1 19288805 IMUIRJXEFQTXLU-INIZCTEOSA-N 436.409 4.991 0 50 IJAA O=C(CS[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccc(Cl)c(Cl)c1 96562011 BRBZNNOVJYXMOL-HNNXBMFYSA-N 443.739 4.651 0 50 IJAA Cc1c(NC(=O)c2cccc(NN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cccc1C(F)(F)F 170610348 XSEBKHOZVJDHSR-IRXDYDNUSA-N 443.425 4.544 0 50 IJAA Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 229899389 NYJVOOYIRMZESA-SNHOVUARSA-N 429.564 4.962 0 50 IJAA CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(Cl)cc1 245254813 CFQMZJGTRPLWLR-CWBXHPNXSA-N 448.950 4.598 0 50 IJAA CC[C@H](Cc1ccc(C)cc1)NC(=O)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 1875265269 ATFFWNIHJPKPHE-RTBURBONSA-N 431.462 4.542 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(c1ccccc1)c1ccccc1 958037 FPBKIAUYMDTFCE-UHFFFAOYSA-N 443.528 4.653 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(C)Cc1cn(CC)nc1C 1121523 YRMFHNFUVASPSR-UHFFFAOYSA-N 442.610 4.945 0 50 IJAA Cc1ccc(NC(=O)CSc2nnc([C@H](O)c3ccccc3)n2-c2ccccc2)c(C)c1 1127763 KZVRDORGEBYLDW-HSZRJFAPSA-N 444.560 4.697 0 50 IJAA C[C@H](C(=O)Nc1cccc(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1157348 FNQBAKANKUJXLP-MRXNPFEDSA-N 444.940 4.926 0 50 IJAA CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1cc2cccc(OC)c2o1 2859458 OEPVUUSVYXPUGZ-ZBFHGGJFSA-N 428.558 4.507 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1)NC1CC1 12051422 XAFUDLOKAOEELN-OAQYLSRUSA-N 428.580 4.810 0 50 IJAA Cc1ccc(-n2cc(CN3CCC(CN4CCCC4=O)CC3)c(-c3ccc(F)cc3)n2)cc1 15066925 VELMIJDHVFXUPY-UHFFFAOYSA-N 446.570 4.821 0 50 IJAA COC(=O)c1ccc(CN2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)cc1 15079398 DMZNQCUIVVOEFZ-QGZVFWFLSA-N 444.959 4.766 0 50 IJAA Cc1ccc(C)c(CNC(=O)NCCCCCCNC(=O)NCc2cc(C)ccc2C)c1 25668597 LUIADSMXVZLAJO-UHFFFAOYSA-N 438.616 4.779 0 50 IJAA Cc1cc(C)c(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3C)CC2)c(C)c1 225538844 ZJHXAYHHCACBDY-UHFFFAOYSA-N 427.397 4.738 0 50 IJAA CC(C)(C)OC(=O)NCc1cc(NC(=O)[C@H]2CCCc3[nH]ncc32)cc(C(F)(F)F)c1 225629074 JLPBNKKXTBZTPV-HNNXBMFYSA-N 438.450 4.512 0 50 IJAA O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 239412311 SNXRCCHDNQFGBN-DOQQYFFYSA-N 449.506 4.927 0 50 IJAA C[C@H](Oc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 438053293 UMGHHUNNNWCHTF-NSHDSACASA-N 426.822 4.657 0 50 IJAA O=C(N/C(=C\c1cccnc1)C(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2)c1ccccc1 800624100 IYBVRGGDOIAADN-YINCVAGFSA-N 435.527 4.699 0 50 IJAA CCOc1cc(/C=C/C(=O)O)cc(I)c1OCc1cccc(F)c1 1772491188 YFWRFUXFGLRLAD-VOTSOKGWSA-N 442.224 4.506 0 50 IJAA CC1=C(C(=O)N(C)c2ccccc2)[C@H](c2cc(C(F)(F)F)ccc2F)N(C)C(=O)N1C 2325828293 DBJRFPGLMRVRRY-IBGZPJMESA-N 435.421 4.820 0 50 IJAA O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(Br)c1 678916 RWZYKIKWOBXCCI-UHFFFAOYSA-N 434.142 4.648 0 50 IJAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 706327 MCBXTRUPYJOWAL-NSHDSACASA-N 432.518 4.535 0 50 IJAA O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2 730338 VRARLFGGKLOWAN-KRWDZBQOSA-N 434.561 4.941 0 50 IJAA CCOc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 827722 KSHHLFHEYZAWTP-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA COc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(C(=O)NC2CCCCC2)cc1 937758 WSDSKUTZIVYHIL-HNNXBMFYSA-N 430.932 4.817 0 50 IJAA CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2 8867948 FCMDHZACVDCQEC-SBTPEUDISA-N 444.641 4.586 0 50 IJAA COCCNC(=O)c1ccc(OC2CCN([C@H](C)CCc3ccccc3)CC2)c(Cl)c1 11957382 UTYVPNQIGRUXDM-LJQANCHMSA-N 445.003 4.581 0 50 IJAA COc1ccc(-c2ccc(C(=O)N3CCC[C@H](Nc4ccc(OC)c(OC)c4)C3)o2)cc1 12448640 PXCYKJAWTFOHLW-IBGZPJMESA-N 436.508 4.689 0 50 IJAA Cc1c(C(=O)N(C)C2CCCCC2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14879292 XFBYPWDHZLZDGD-UHFFFAOYSA-N 438.553 4.745 0 50 IJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccn(Cc4ccccc4Cl)n3)sc21 20616019 JAIPPGCSJVXJDG-UHFFFAOYSA-N 439.850 4.804 0 50 IJAA Cc1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccc(I)cc1)N2 100716850 JJPVKLOYBZUDFZ-QGZVFWFLSA-N 448.695 4.901 0 50 IJAA CC(=O)c1ccc(-c2ccc(C(=O)NCC[C@@H]3CCCN3C(=O)OC(C)(C)C)o2)cc1 170601382 UNLCWNSEEPBWPR-IBGZPJMESA-N 426.513 4.669 0 50 IJAA COc1ccc(/C=C/CN2CCC[C@H](c3nc(SC[C@H]4CCCO4)ncc3C)C2)cc1 252448883 LCJKIRWXYIGIAU-CERDHAPXSA-N 439.625 4.958 0 50 IJAA C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3C[C@@H](OC=O)[C@@]12C 253497569 JFAHDZYELPHHBK-GDDQZMCISA-N 448.600 4.839 0 50 IJAA 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[C@]3(C)[C@@H]1[C@H]2C 253598810 FWCXELAAYFYCSR-JTUWGOFYSA-N 432.645 4.765 0 50 IJAA biogenic,in-vitro Cc1cc(-c2cc(C(=O)Nc3cccc(N(C)C(N)=O)c3)c3c(C)noc3n2)c(C)s1 427975272 SUCJWRFIRHKJBW-UHFFFAOYSA-N 435.509 4.644 0 50 IJAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1C[C@@H](C(=O)O)C2(CCOCC2)C1 1800409721 KGSZORXHRBLKIL-NRFANRHFSA-N 435.520 4.730 0 50 IJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1cccc(Nc2ccccc2)c1 1875259309 QURPEJOQCUSAFE-VWLOTQADSA-N 427.548 4.784 0 50 IJAA O=C(CCSc1ccnc2cc(Cl)ccc12)Nc1ncn(Cc2cccc(F)c2)n1 2325875226 KPYMJBDYCNNOSB-UHFFFAOYSA-N 441.919 4.788 0 50 IJAA O=C1S/C(=C\c2ccccc2)C(=O)N1C[C@@H](O)Cn1c2ccccc2c2ccccc21 974962 JJTLVOAJHVEQNZ-PVFDWLMNSA-N 428.513 4.892 0 50 IJAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(Br)cc2)NC(=S)N1 1188363 UKZLBNIWRMNBOK-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA in-vitro CCOC(=O)c1sc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)nc1C 2997406 CSLMNVIQLXZUQU-UHFFFAOYSA-N 435.299 4.903 0 50 IJAA Clc1ccccc1[C@@H]1OCCOCCOCCOCCO[C@@H]1c1ccccc1Cl 4577026 ZWBDHJPYSSIFKP-SZPZYZBQSA-N 441.351 4.872 0 50 IJAA C[C@@H](Cc1cccs1)NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 11878183 YPPIKMVDMVDDQQ-HNNXBMFYSA-N 429.973 4.935 0 50 IJAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)CC(C)C 12190702 PVMHNFLAZYBYPH-UHFFFAOYSA-N 435.524 4.720 0 50 IJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)CCn2cnc3ccccc32)C1 12193938 SDBJJRHQKPJVPH-LJQANCHMSA-N 436.531 4.531 0 50 IJAA CCOc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC)cc1 19643633 LTRYQKWLOLSNQI-IAGOWNOFSA-N 445.537 4.738 0 50 IJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccccc1C(F)(F)F)C3 23128825 XCSBRORVQMCZCT-OAHLLOKOSA-N 435.515 4.924 0 50 IJAA CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(C3CC3)cc(=O)c3cc(Cl)ccc32)c1C 253433507 XRMKGCJWFPJVNM-UHFFFAOYSA-N 426.900 4.537 0 50 IJAA Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2C)c(C)cc1Br 1875358244 OMNJUGNJKBMFFB-UHFFFAOYSA-N 433.165 4.938 0 50 IJAA O=C(Cc1cc(Cl)cc(Cl)c1)Nc1ccc(Br)cc1-c1nc[nH]n1 2325871647 TWAWFFVPYDYFQC-UHFFFAOYSA-N 426.101 4.722 0 50 IJAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 687334 IRRRSJHQZHLYLC-AWEZNQCLSA-N 430.961 4.902 0 50 IJAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CC[C@H](C(C)(C)C)C2 920983 FRQYQUIWWPTLAX-KRWDZBQOSA-N 440.609 4.932 0 50 IJAA Cc1ccc(-n2nc(C)c(S(=O)(=O)c3ccccc3)c2OC(=O)CC(C)C)c(C)c1 2848399 HTHBXLRJCJRRLG-UHFFFAOYSA-N 426.538 4.582 0 50 IJAA CCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1 2929625 OCHJBAQBIRMWRT-QHCPKHFHSA-N 449.934 4.670 0 50 IJAA C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21 8609126 OVPVUAVHFNBXBF-GOSISDBHSA-N 445.950 4.854 0 50 IJAA CSc1nnc(CN(C)Cc2ccc(-c3ccc(Cl)cc3)o2)n1C[C@@H]1CCCO1 11964124 LRLZBXZOPILZQR-KRWDZBQOSA-N 432.977 4.724 0 50 IJAA O=C(CCC1CCN(Cc2cccc3cnccc23)CC1)Nc1ccc2c(c1)OCCO2 12303854 JWTDETCGQBMZHG-UHFFFAOYSA-N 431.536 4.637 0 50 IJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccccc3)cnc2n1CC(C)C 14530465 SOZPDERPWYAVBX-UHFFFAOYSA-N 446.507 4.936 0 50 IJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC)cc2)cc1 15438852 SBADLSAZBFIGOA-UHFFFAOYSA-N 442.562 4.860 0 50 IJAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 17094980 PGGXFGLATCILHK-LSDHHAIUSA-N 426.538 4.627 0 50 IJAA CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 137612405 YHWRGPPHBFCXQM-YTFSRNRJSA-N 448.906 4.790 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)[C@H]2C1 239038597 DNCFJPFQNZRNOK-QBIMZIAESA-N 442.309 4.594 0 50 IJAA CCCOC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 239046353 FOTQBDJFXVYFGN-PBWTXFEYSA-N 439.533 4.752 0 50 IJAA FC(F)(F)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccccc3)OC4)n2)cc1 263619181 XIXQAESJHNHDAX-GOSISDBHSA-N 428.370 4.770 0 50 IJAA O=C1CC[C@@](CCC(=O)N(CCc2ccccc2)Cc2ccccc2)(Cc2ccco2)N1 299756604 FJUKPTXZCVPKMB-HHHXNRCGSA-N 430.548 4.523 0 50 IJAA CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)CC2CCCCC2)c(F)c1 1875342875 LHRGLSITBOITGN-NRFANRHFSA-N 447.572 4.862 0 50 IJAA COC(=O)c1sc(NS(=O)(=O)c2c(C)cc(Br)cc2C)cc1C1CC1 2325841802 GQXGDPRVCBFBQP-UHFFFAOYSA-N 444.372 4.592 0 50 IJAA CCCC(=O)Nc1ccccc1NC(=O)COc1ccc(Br)cc1Cl 640141 OCKHURVFIUHRRT-UHFFFAOYSA-N 425.710 4.859 0 50 IJAA Cc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 1057690 VLKJMDKUCCRPTP-UHFFFAOYSA-N 428.941 4.688 0 50 IJAA Cc1cc(C)cc(NC(=O)c2ccccc2OCc2ccc(N3C(=O)CCC3=O)cc2)c1 1124023 AQQKLVDXVPRUOB-UHFFFAOYSA-N 428.488 4.788 0 50 IJAA COc1ccccc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 1436737 CTZTVEDKZURXHC-JOCHJYFZSA-N 429.476 4.515 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccccc3Cl)C2)c(OC)c1 12002152 FLZUVPOWPMCSJB-GOSISDBHSA-N 430.976 4.666 0 50 IJAA CCCCc1[nH]c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nc1C 12410916 AMJDVYXCTONVBD-UHFFFAOYSA-N 435.615 4.909 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2cccnc2SC)CC1 12715021 CUXGWWFJAOWCRZ-UHFFFAOYSA-N 441.641 4.823 0 50 IJAA COc1ccc(CN2CCOc3ccc([C@@H](O)c4c(F)cccc4Cl)cc3C2)cc1O 19223244 OTPVZUQAQQTZRA-XMMPIXPASA-N 443.902 4.670 0 50 IJAA CN(c1cccc(Br)n1)c1cccc(N(C)c2cccc(Br)n2)n1 139102458 ZGRSEUXKRGTNAA-UHFFFAOYSA-N 449.150 4.932 0 50 IJAA Cc1c(Cl)cccc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 169621120 OHWBNWGCDFRSAB-QFIPXVFZSA-N 432.911 4.610 0 50 IJAA COc1ccc(CCn2c(C)cc(C(=O)Cn3c(C)cc(=O)c4sccc43)c2C)cc1 170609001 MWAHLYTXHPTNMV-UHFFFAOYSA-N 434.561 4.924 0 50 IJAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CC[C@@H](c5ccccc5F)C4)cc3C2=O)c1 410287443 JVMHRQNGGQUTHG-LJQANCHMSA-N 442.490 4.873 0 50 IJAA O[C@H](c1ccc(Br)cc1)[C@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 1875260279 KBWFFEOAALFYNZ-PGRDOPGGSA-N 426.358 4.785 0 50 IJAA Cc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)Nc1ccccc1 1110706 FRVZILCHRKPOHR-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCCCCC1 2861531 AGMUJSFEIQZUGB-UHFFFAOYSA-N 441.380 4.591 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2C)c(C)c1 2884681 HSJGBIOZLGBIAS-UHFFFAOYSA-N 442.968 4.996 0 50 IJAA Cc1ccc(C(=O)N(Cc2ccc(OCCc3ccccn3)cc2)C[C@@H]2CCCO2)cc1 12244329 QWBWASBUTFHYLX-SANMLTNESA-N 430.548 4.833 0 50 IJAA Cc1c(C(=O)NC[C@@H]2CCCO2)sc2ncnc(NCc3cc4ccccc4s3)c12 12281472 FROXAKDKVFOWQC-HNNXBMFYSA-N 438.578 4.735 0 50 IJAA Cc1ccc(C(=O)N(Cc2ccc(OCCc3ccccn3)cc2)C[C@H]2CCCO2)s1 14884969 GLYHOJKNSSIRBH-HSZRJFAPSA-N 436.577 4.894 0 50 IJAA CCOc1ccc(NC(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cc1 16346674 BPWILSWFRZNKDY-UHFFFAOYSA-N 433.281 4.876 0 50 IJAA CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 72318107 TZHLDFAKTWDTOW-UHFFFAOYSA-N 430.854 4.950 0 50 IJAA COc1cc(C)c(Br)cc1S(=O)(=O)Oc1ccc(Cl)c2cccnc12 170615064 IJSUDJMVGWIFAN-UHFFFAOYSA-N 442.718 4.735 0 50 IJAA CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239073293 GWUDJFDDNGZWMP-LBTBCDHLSA-N 443.496 4.581 0 50 IJAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)Nc1cc(-c3cc(F)cc(F)c3)[nH]n1)O2 1465838934 FZVOPVDNRGTHTG-QHCPKHFHSA-N 427.451 4.708 0 50 IJAA CC[C@@H]1CCCC[C@@H]1C(=O)NC[C@H]1[C@H](C2CC2)CCN1c1cc(Cl)nc(C2CC2)n1 1875337380 YMYGMJYTZWPESC-TTYHFUOFSA-N 431.024 4.945 0 50 IJAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NC(C)(C)C)c1cncc(OC)c1C 1875386974 HWDCSYNPFHAJDF-QHCPKHFHSA-N 437.584 4.871 0 50 IJAA CCCc1nnc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)s1 959328 HXKFSBBCUWFGPA-UHFFFAOYSA-N 432.343 4.938 0 50 IJAA CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 1088247 WOEMVFJHQQTOBV-UHFFFAOYSA-N 429.545 4.987 0 50 IJAA CC(=O)Nc1nnc(-c2ccc(Cn3c(-c4cscn4)nc4ccccc43)cc2)s1 1444507 SCDLAKFNTGCUCO-UHFFFAOYSA-N 432.534 4.685 0 50 IJAA CCCC[C@@H](C(=O)Nc1ccc(OC)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2357530 OJXACNOJIYADDE-SFHVURJKSA-N 435.307 4.796 0 50 IJAA COc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Br)ccc3n2)cc1 9557680 VRCPCQHQBWZGDU-UHFFFAOYSA-N 448.320 4.998 0 50 IJAA O=C(NC[C@H]1Cc2cc(-c3cccnc3)cc(F)c2O1)[C@@H]1CCCc2c1[nH]c1ccccc21 11880519 NAUUXBJSENFWKZ-DENIHFKCSA-N 441.506 4.909 0 50 IJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](C)c2ccccc2Cl)c1=O 12282402 ZUOBXRZXBFUVOM-INIZCTEOSA-N 443.975 4.590 0 50 IJAA CC(C)n1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)OCCO3)cn1 12387006 ZSLGAJXANWPEEP-SANMLTNESA-N 428.536 4.864 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1COC 12456529 KMPOIVWPTAEHDZ-QGZVFWFLSA-N 439.585 4.559 0 50 IJAA COc1ccc(-n2c(CCNC(=O)c3ccco3)nnc2SCC2CCCCC2)cc1 14992617 LQYXQYVIESFSRA-UHFFFAOYSA-N 440.569 4.514 0 50 IJAA CCOCc1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)ccc1OC 15078514 ZKHALQUKJLZQRJ-AREMUKBSSA-N 444.660 4.867 0 50 IJAA Cc1ccnc2c(NC(=O)/C=C/c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)cccc12 100976899 SFDQEHALKCEBSP-RUIOBAIESA-N 449.510 4.507 0 50 IJAA Cc1oc(CN(C)C(=O)[C@H](C)SCc2ncc(-c3ccc(Cl)cc3)o2)cc1C(=O)O 170672149 XEKIBOIOKMUFOS-ZDUSSCGKSA-N 448.928 4.875 0 50 IJAA CCCc1c(C(=O)Nc2ccc(O[C@H]3CCOC3)cc2)nnn1-c1ccc(C(C)(C)C)cc1 1456655093 WPBILXLQJPHWAX-QFIPXVFZSA-N 448.567 4.937 0 50 IJAA Cc1ccc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)o1 1875253445 CIESYYDKOOHXCD-POQLEOJZSA-N 438.549 4.751 0 50 IJAA O=C(c1cccc(COc2cccc3ccccc23)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F 655384 IAPXUQLMLYFMEP-QHCPKHFHSA-N 446.400 4.840 0 50 IJAA CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1C 1144924 VSAFLLZWRJJKCW-UHFFFAOYSA-N 445.386 4.846 0 50 IJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1446568 LHPOLZTWYZXESR-MRXNPFEDSA-N 430.788 4.716 0 50 IJAA Cc1cccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3cc(Br)ccc3n2)c1 2730206 DBLXEJGHOQJRFJ-KRWDZBQOSA-N 425.326 4.882 0 50 IJAA CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2877379 BQLVLLHHAZTTLW-UHFFFAOYSA-N 432.973 4.785 0 50 IJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)cc1C 6858801 UYWZKODZUQTVSX-LICLKQGHSA-N 445.338 4.741 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@H](C)c2csc(C)n2)c1 12577247 QEGXPAVJLRNTFH-MRXNPFEDSA-N 443.613 4.737 0 50 IJAA Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cncs2)CC1 14888080 RKQJLZNKTYUUOO-UHFFFAOYSA-N 441.560 4.990 0 50 IJAA OCCOc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cc(F)ccc2F)cc1 19720989 AQHBIQRUAWQIEP-AREMUKBSSA-N 434.486 4.965 0 50 IJAA CCCCN(C)C(=O)c1nc2ccccn2c1CN(C)Cc1ccccc1C(F)(F)F 55283216 XPFCRCBEOHKODI-UHFFFAOYSA-N 432.490 4.857 0 50 IJAA CC(C)C[C@@H]1CC(=O)N([C@]2(C(=O)NC3CCCC3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)C1 254756992 QXIPICBQAYJCPL-IGGVYQGESA-N 436.640 4.894 0 50 IJAA C[C@@H](c1ccncc1)N1CCC(NC(=O)Cc2csc(-c3ccccc3Cl)n2)CC1 439766648 AICMEDIQYMXHPB-INIZCTEOSA-N 441.000 4.743 0 50 IJAA CN(C)c1ccc(-c2cncc(C(=O)Nc3cccc(-c4n[nH]c5c4COCC5)c3)c2)cc1 1875336931 KGLYJNRRALSENK-UHFFFAOYSA-N 439.519 4.530 0 50 IJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccc(Cl)cc2Cl)o1 634284 NAAVZVJKBORGRQ-UHFFFAOYSA-N 436.291 4.834 0 50 IJAA COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1Br 1085744 PNGJPVDGZNPZHY-INIZCTEOSA-N 448.791 4.547 0 50 IJAA in-vitro COc1cc(SC)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 1112515 YFCPIVXEQGRTLH-UHFFFAOYSA-N 442.562 4.779 0 50 IJAA CCOC(=O)C1=C(CSc2ccc3ccccc3n2)NC(=O)N[C@@H]1c1cc(C)ccc1C 1422887 WLSUGFCSBGLPPY-HSZRJFAPSA-N 447.560 4.815 0 50 IJAA COc1cccc(CCC(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c1 11705236 XVHNIKKQQOZCEL-HXUWFJFHSA-N 442.987 4.616 0 50 IJAA COc1ccc(C[C@@]2(CCC(=O)NC[C@H](C)c3ccccc3)CCC(=O)N2)c2ccccc12 11881101 ZKOVVMMZQHXEBU-WTYVLRPYSA-N 444.575 4.740 0 50 IJAA Cc1nc2cc(OCc3cc(C(=O)N4CCCC[C@H]4c4cccnc4)no3)ccc2s1 12306782 BXTMOGAENWEIAZ-NRFANRHFSA-N 434.521 4.934 0 50 IJAA C[C@@H](c1ccc2c(c1)OCCO2)N(C)C(=O)c1csc2nc(-c3ccc(F)cc3)cn12 12317677 CUGPUKAYEFZKDE-AWEZNQCLSA-N 437.496 4.806 0 50 IJAA COc1cc(C(=O)N2CCC[C@H](C(=O)c3cccc4ccccc34)C2)cc(OC)c1OC 12458379 CJKHKVDAEFDPFY-SFHVURJKSA-N 433.504 4.601 0 50 IJAA O=C(COc1ccccc1)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 13946306 SUGAPXKXSUKJKI-UHFFFAOYSA-N 445.500 4.577 0 50 IJAA COc1ccc(C(=O)c2sc(Nc3cnn(C)c3C)nc2-c2ccc(OC)cc2)cc1 13961038 OXXUCQIBBQVWFH-UHFFFAOYSA-N 434.521 4.844 0 50 IJAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 20535585 NFNXQHXMSRJTJT-IBGZPJMESA-N 437.971 4.541 0 50 IJAA CN(Cc1ccccc1)N1C(=O)[C@](CCN2CCCC2)(c2ccccc2)c2ccccc21 96027524 UMIRICKXLRUXRF-MUUNZHRXSA-N 425.576 4.852 0 50 IJAA O=C(Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)c1ccc(-c2ccccc2)nc1O 303083060 FKLUDZIDLCSWLI-UHFFFAOYSA-N 449.510 4.838 0 50 IJAA Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CC[C@H](c5nc(C6CC6)no5)C4)cc3)o2)c1 328592406 BYBTWWHKXVYHEQ-FQEVSTJZSA-N 441.491 4.602 0 50 IJAA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NC1CCN(Cc4ccccc4Cl)CC1)(C3)C2 952987575 ILUFVZBBROBCJP-XUVDGOIQSA-N 431.020 4.532 0 50 IJAA Cc1ccc(C2(CNC(=O)N[C@@H]3CCN(c4ccc(F)c(Cl)c4)C3=O)CCC2)cc1C 1469580731 UPACZXYGUUFMJQ-OAQYLSRUSA-N 443.950 4.622 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)O)cc2)cc1OC 752938 OWDHXUULQJPEKZ-UHFFFAOYSA-N 443.459 4.507 0 50 IJAA O=C(c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCC1 865825 KQMIMACSJDBGQK-ONGXEEELSA-N 449.296 4.603 0 50 IJAA O=C(Nc1ccccc1N1CCOCC1)c1cccc(-c2cc3ccccc3oc2=O)c1 1096038 USXYDSVEHYNFAE-UHFFFAOYSA-N 426.472 4.549 0 50 IJAA CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C)oc2c1 2345571 GIAWFXIWCCCBKI-CYBMUJFWSA-N 431.282 4.861 0 50 IJAA biogenic CSc1ccccc1OCc1cc(C(=O)N2CCC[C@H](OCc3ccccc3)C2)no1 12301790 FDFFEDMRUDFOBB-IBGZPJMESA-N 438.549 4.797 0 50 IJAA O=C(c1cncs1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12455901 UMTAXOORYDUDSN-IBGZPJMESA-N 428.579 4.648 0 50 IJAA COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)cc(OC)c1 15066151 XPCGYVGLWJFHEU-INIZCTEOSA-N 430.932 4.628 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(C)c2C(=O)NC2CCCCC2)[C@@H](C(=O)O)C1 17098090 DEHQHRZNOXNJIQ-MSOLQXFVSA-N 432.586 4.813 0 50 IJAA C[C@@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)on1 20783563 BLYLGOOEQJTQRX-INIZCTEOSA-N 445.475 4.677 0 50 IJAA Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 253387629 IYYDQBFLZMIPAK-QAQDUYKDSA-N 429.513 4.646 0 50 IJAA biogenic COC(=O)COc1cccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)c1 263586251 RRRFCIPJHVEITR-OAQYLSRUSA-N 440.499 4.716 0 50 IJAA biogenic CC1CCN(S(=O)(=O)c2ccc3nc(NC(=O)c4ccc(Cl)cc4)sc3c2)CC1 1775976805 QFYYDOJPMWBPRT-UHFFFAOYSA-N 449.985 4.623 0 50 IJAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 1848443691 QMQIQBOGXYYATH-WROXQZNLSA-N 430.629 4.685 0 50 IJAA CC(=O)O[C@@H]1C=C2C(C)=C[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 1857524280 SDHHPVPFUVQWKY-RUPIOVEWSA-N 428.569 4.938 0 50 IJAA Cc1cccc(-c2ccc(C(=O)N3CCC4(CCN(Cc5ccccc5)C4)CC3)c(O)n2)c1 2325711034 GNDVELIBSQPHQO-UHFFFAOYSA-N 441.575 4.891 0 50 IJAA CCn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 687559 PXYFGATWRLVGQN-UHFFFAOYSA-N 432.343 4.615 0 50 IJAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1C 1129150 RLSZCUOGSMWSBQ-UHFFFAOYSA-N 437.352 4.837 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 1151919 JUFUTTLUTRFMIT-UHFFFAOYSA-N 441.380 4.956 0 50 IJAA CC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)c1 1158989 ZLEJRLPCXILKNC-UHFFFAOYSA-N 428.897 4.596 0 50 IJAA O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCc2ccccc21 2846716 CDWLSWYTWNQMOK-UHFFFAOYSA-N 432.574 4.601 0 50 IJAA COc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 2876637 INUZSUWEOJCNCA-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA Cc1ccccc1-c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1 11812797 ZLSZHRQUSPLTKU-UHFFFAOYSA-N 428.536 4.684 0 50 IJAA Cc1ccccc1OC1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)CC1 12054382 KGVBBDQGJVUAET-UHFFFAOYSA-N 447.579 4.946 0 50 IJAA CSc1nnc(CCNC(=O)[C@@H](c2ccccc2)C2CCCC2)n1-c1ccc(F)cc1 12247639 BLHQCKSFCHRCAJ-QFIPXVFZSA-N 438.572 4.761 0 50 IJAA COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)cc1 16944385 OBCBVWVWOVZSQF-UHFFFAOYSA-N 448.548 4.608 0 50 IJAA Cc1cccn2c(CN(C)Cc3ccc(F)cc3)c(C(=O)N(C)CCc3ccccc3)nc12 55270275 CIWVFBDESRGCPA-UHFFFAOYSA-N 444.554 4.729 0 50 IJAA Cc1ccc(Oc2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cn2)cc1C 170642417 NSASAEUYXNSEBB-SBUREZEXSA-N 428.554 4.628 0 50 IJAA CCc1cccc(CC)c1NC(=O)CN(CC)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 225670182 SBZNNQITOZFKPR-OAQYLSRUSA-N 431.621 4.861 0 50 IJAA C[C@H](C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2c1 753177109 KOJYNLXXKSEKBE-SFHVURJKSA-N 449.576 4.833 0 50 IJAA COc1ccc(NC(=O)Oc2ccc(Br)cc2Br)c(OC)c1 641444 UISWHRHQQWALGQ-UHFFFAOYSA-N 431.080 4.840 0 50 IJAA COC(=O)C1[C@H](c2ccccc2)C(C(=O)Oc2ccc(C(C)=O)cc2)[C@H]1c1ccccc1 897502 MLSOATJMJZPCMT-HHLXFHKQSA-N 428.484 4.781 0 50 IJAA COc1ccc(Cl)cc1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 1113788 PYWIXGIPEKTBAV-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1Br 1161381 YPYYVGKZSTWYCL-UHFFFAOYSA-N 438.778 4.830 0 50 IJAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1I 1164754 CAQJSYUTLXGXMA-UHFFFAOYSA-N 441.228 4.747 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 1226926 FVHVCOOICFDTGW-UHFFFAOYSA-N 426.586 4.857 0 50 IJAA CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC12CCCCC2 2196961 MUMBOQIEOAXXSD-UHFFFAOYSA-N 448.588 4.772 0 50 IJAA Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3c(cc12)N1CCC3CC1 8590769 HCIUROXHCABSQQ-UHFFFAOYSA-N 434.443 4.727 0 50 IJAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1CN1CCOCC1 20188647 LPZYSHDXFNABAH-AREMUKBSSA-N 443.547 4.607 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2ccc3nonc3c2)CC1 55119066 VOHRDDXIQJYDEQ-UHFFFAOYSA-N 441.579 4.841 0 50 IJAA COc1ccc2c(C)c(CCC(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)c(=O)oc2c1C 334161769 HRGNBIZBKUCPQN-HSZRJFAPSA-N 447.535 4.741 0 50 IJAA CC(C)[C@@H](Cc1ccc(Cl)cc1)NC(=O)N[C@H](c1ccc(F)cc1)c1nccn1C 1875254148 WQCFHLWWIAEZMI-NHCUHLMSSA-N 428.939 4.869 0 50 IJAA Cc1ccc(C[C@@H](C)NC(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c(C)c1 1875256736 OPXTZPKXDIZVNL-HXUWFJFHSA-N 436.577 4.606 0 50 IJAA COC(=O)c1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1cc(-c2ccco2)ccc1F 1875264622 RGBPEZFOXSWKQZ-UHFFFAOYSA-N 443.374 4.692 0 50 IJAA C[C@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@H](O)c1c(F)cccc1F 2325747312 GLQFWPCVYLRULN-KONZAPFESA-N 428.410 4.543 0 50 IJAA C[C@@H](c1noc([C@@H]2C[C@H]2c2ccc(Br)cc2)n1)n1cc(Br)cn1 2325819604 KLJAMAIHVONGBE-QCZZGDTMSA-N 438.123 4.672 0 50 IJAA CC[C@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)c(OC)c3)c2C(=O)OC)C1 652996 REJFOZDZCNXXPA-NSHDSACASA-N 439.480 4.912 0 50 IJAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccccc1OC 798300 WQKCPQPXRYCSEJ-UHFFFAOYSA-N 441.505 4.870 0 50 IJAA O=C1C[C@@H](Sc2nnc(SCc3ccc(Cl)cc3)s2)C(=O)N1c1ccccc1 986315 YXQJVRBGKDAAOF-OAHLLOKOSA-N 447.994 4.908 0 50 IJAA CCCC(=O)Nc1ccccc1NC(=O)COc1ccc(Cl)cc1Br 1110099 PIRVYQLNLORFQB-UHFFFAOYSA-N 425.710 4.859 0 50 IJAA O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccc(-c2ccccc2)cc1 1147909 NMNUYIHQOJLZSF-FQEVSTJZSA-N 433.891 4.786 0 50 IJAA Cc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)cc1Cl 1178153 ZTEJGVYBMZATMC-OAHLLOKOSA-N 447.874 4.877 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1OCc1ccccc1 1427308 CCBJTOGDQCHWMH-IBGZPJMESA-N 428.440 4.822 0 50 IJAA Cc1ccc(NC(=O)c2ccco2)c(NC(=O)COc2ccc(Br)cc2)c1 2836482 ABNTYNSOMORSHC-UHFFFAOYSA-N 429.270 4.620 0 50 IJAA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 6237728 TUXITTJAXFHJRU-DEOSSOPVSA-N 444.487 4.729 0 50 IJAA Cc1nc(C)c(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)s1 11933839 PDBBHZVGSOMXCH-QHCPKHFHSA-N 441.641 4.602 0 50 IJAA O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NCC1(c2ccccc2)CCCC1 14950045 XSVDTHRPMZZXFV-UHFFFAOYSA-N 428.536 4.703 0 50 IJAA CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1 169312118 YQRGVYYHRJBSOR-LJQANCHMSA-N 429.564 4.888 0 50 IJAA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)O2 217943494 AYXQXSAJESQDDB-GFCCVEGCSA-N 433.243 4.757 0 50 IJAA biogenic O=C(Cn1ccc2ccccc21)NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 2325861890 BQXSJNKFQIUENM-UHFFFAOYSA-N 440.908 4.592 0 50 IJAA CC(C)(C)Sc1c(Br)cccc1CNC[C@@H](Cc1ccccn1)C(=O)O 2325876940 FLQKZTRBGPJAGA-OAHLLOKOSA-N 437.403 4.768 0 50 IJAA O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N(c1ccccc1)c1ccccc1 1121530 ZKWUXSXRAMLFQC-UHFFFAOYSA-N 443.528 4.523 0 50 IJAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)NCc1ccccc1 1145363 UFGANYXRYHTVCQ-UHFFFAOYSA-N 448.979 4.920 0 50 IJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)cc1 1172615 VDRRQIARXLXNJD-UHFFFAOYSA-N 444.553 4.690 0 50 IJAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)NC1CCCCC1 1196966 VTJHEUKKOUWIHS-UHFFFAOYSA-N 436.371 4.600 0 50 IJAA Clc1ccc(Cn2ncc3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1 1473019 QAADOXWYWOGYIG-UHFFFAOYSA-N 439.350 4.508 0 50 IJAA NC(=O)CSc1nnc(CSCc2ccccc2)n1-c1cc(Cl)cc(Cl)c1 17103235 LBVPIGFEFFQANN-UHFFFAOYSA-N 439.393 4.585 0 50 IJAA O=C(Nc1ccccc1)Nc1cccc2c1CCN(C[C@H]1CN(c3ccccc3)C(=O)O1)C2 741784654 KWAYRAOMNRPHNO-QFIPXVFZSA-N 442.519 4.714 0 50 IJAA CCCN(Cc1ccccc1Br)C(=O)CN1CCOc2ccc(Cl)cc21 1875354980 WHJQSQGRBPLWPT-UHFFFAOYSA-N 437.765 4.740 0 50 IJAA C[C@H](c1ccncc1)N1CCC(NC(=O)c2cc3c(O)nc4ccccc4c3s2)CC1 2325870502 ABASDNRBYNWKCZ-OAHLLOKOSA-N 432.549 4.506 0 50 IJAA Cc1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 997465 GGZYACIWNQYFRD-QHCPKHFHSA-N 429.545 4.957 0 50 IJAA COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4C)cc3n2)cc1 1168051 BIGCQMRWMFEUJX-UHFFFAOYSA-N 436.899 4.717 0 50 IJAA COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1 2583630 IDCOTQWQVPRTNK-UHFFFAOYSA-N 432.528 4.649 0 50 IJAA in-vivo CCOC(=O)c1sc2ncn3nc(COc4cc(C)c(Cl)c(C)c4)nc3c2c1C 2791551 CMWRUYLZGLLAIY-UHFFFAOYSA-N 430.917 4.673 0 50 IJAA C[C@H](O)c1cccc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1 8444425 JFAOHFRJMNEERR-FASAQXTFSA-N 430.430 4.849 0 50 IJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)Cc1ccccc1F 12373558 UTHPJHWGKYLLID-LJQANCHMSA-N 436.493 4.800 0 50 IJAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccoc2)CC1 14990203 PKHOMZSRXVOTSE-HHHXNRCGSA-N 433.596 4.647 0 50 IJAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)c1ccco1)CC2 14998208 WWQJUMHOBCDIOE-DEOSSOPVSA-N 442.559 4.860 0 50 IJAA CO[C@H](C(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1ccccc1 15070607 SJTDSUZUYBKJPO-VWLOTQADSA-N 440.547 4.678 0 50 IJAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Br)c4)cc3n2)cc1 15768703 WCLARBOVYKNZBG-UHFFFAOYSA-N 437.297 4.752 0 50 IJAA CCCCN(Cc1ccccc1)Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 64084479 ZQWRPRCCDKACSM-UHFFFAOYSA-N 447.623 4.732 0 50 IJAA CCc1ccccc1NC(=O)N1CCN(c2cc(C)nc(Nc3ccc(C)cc3)n2)CC1 64800299 AAVAKYVRUIKURH-UHFFFAOYSA-N 430.556 4.754 0 50 IJAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101905667 WJEMLNCWKCTCDS-MBZVMHRFSA-N 427.287 4.557 0 50 IJAA C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1cccnc1)CC(=O)O3 254870173 NQPLFOMDCWKAHF-UZLBHIALSA-N 449.503 4.710 0 50 IJAA C[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)[C@H](C)c1ccccc1C(F)(F)F 1458050593 MFHLIGFLZCBFML-JKSUJKDBSA-N 429.442 4.996 0 50 IJAA COc1ccc(-c2cc(C(=O)N[C@H](c3nc(-c4ccccc4)no3)C(C)C)no2)cc1OC 1857798670 VUPVZNXUUIQSOC-NRFANRHFSA-N 448.479 4.536 0 50 IJAA O=C1N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)N1[C@@H]1CCCOc2c1ccc1ccccc21 1875263967 ALQXZOYMSZNPJL-XZOQPEGZSA-N 443.478 4.837 0 50 IJAA CCc1c2c(nc3sc(C(=O)c4ccc5c(c4)OCCO5)c(N)c13)CC(C)(C)CC2=O 630347 SQOPMDVVYHBNFC-UHFFFAOYSA-N 436.533 4.598 0 50 IJAA Cc1cccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3cc(Br)ccc3n2)c1 2730205 DBLXEJGHOQJRFJ-QGZVFWFLSA-N 425.326 4.882 0 50 IJAA COc1cccc(C(=O)COc2cccc(NC(=O)c3ccc(Br)cc3)c2)c1 2846550 QISFPTODUNWTHZ-UHFFFAOYSA-N 440.293 4.972 0 50 IJAA COc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Br)c(OC)c1OC 3953509 XEDFPCKJZLTWAH-UHFFFAOYSA-N 449.345 4.718 0 50 IJAA CCn1cc2nc(SCc3c(F)cccc3Cl)n(CCc3ccccc3)c(=O)c2n1 8619229 DTMQDVXXFKMOLU-UHFFFAOYSA-N 442.947 4.940 0 50 IJAA Cc1cc(CNC(=O)c2sc3ncnc(N[C@@H]4CCCc5ccccc54)c3c2C)on1 12027249 MGWFBBKGLHADEJ-GOSISDBHSA-N 433.537 4.716 0 50 IJAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N3CCC[C@@]23C1=O 12596874 CGCBBPVTULMYRE-YBXDKENTSA-N 445.588 4.757 0 50 IJAA COc1ccccc1OCC(=O)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 16382196 NWNHHEIVTINEKF-UHFFFAOYSA-N 434.536 4.868 0 50 IJAA c1ccc(C(c2ccccc2)c2noc(CN(Cc3ccncc3)C[C@@H]3CCCO3)n2)cc1 55071863 UFZMTHOEPFYJDX-DEOSSOPVSA-N 440.547 4.826 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 100684677 TUIANXONBNCETF-SAKMYQHLSA-N 441.549 4.812 0 50 IJAA CC(C)(C)OC(=O)N1CC[C@H](n2ccc(NC(=O)c3cccc(OC4CCCC4)c3)n2)C1 791086420 NFEZDVCIBJLRNQ-SFHVURJKSA-N 440.544 4.639 0 50 IJAA O=C(O)c1csc(C[C@@H]2CCCN(Cc3cc4ccc(Br)cc4[nH]3)C2)n1 1875352283 ZWTFICHIJZCAQT-LBPRGKRZSA-N 434.359 4.540 0 50 IJAA Cc1ccc(NC(=O)NCc2cccc(CN3C[C@H](C)O[C@@H](C)C3)c2)cc1OC(F)F 2325730803 BVYMGNZOZWZFTP-IRXDYDNUSA-N 433.499 4.527 0 50 IJAA CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1C 684462 JXZQINLPHRKCPQ-QFIPXVFZSA-N 436.537 4.802 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)c3cc(Br)ccc3Cl)c2C(N)=O)C1 1056256 RPEKHRPGRYNYTE-MRVPVSSYSA-N 427.751 4.640 0 50 IJAA COCc1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1cccc2ccccc12 1124619 JQDKXQNPJMESFX-UHFFFAOYSA-N 438.940 4.951 0 50 IJAA CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc(C)c3)c2=O)CCCC4)cc1 8591973 NBPUUGFOPCSADH-UHFFFAOYSA-N 446.572 4.848 0 50 IJAA O=C1OC(c2cc(Cl)ccc2Cl)=N/C1=C\c1cc2c(cc1Br)OCO2 9360280 NCNOYGHUCBMXQN-DXNYSGJVSA-N 441.064 4.829 0 50 IJAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1ccc(C(F)(F)F)cc1 11880440 JYKURLXGCPSSQT-NRFANRHFSA-N 438.877 4.647 0 50 IJAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1 12579771 NUPXSOZMXIKNIN-UHFFFAOYSA-N 445.563 4.540 0 50 IJAA COc1ccc(CCn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)cc1OC 17102682 CJWQOYIKCCRRLR-UHFFFAOYSA-N 438.574 4.971 0 50 IJAA CC(=O)CC[C@@H]1C(=O)c2c(O)cc(O[C@@H](C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C 39335227 RJCHLQZXSWIIAI-JQVVWYNYSA-N 437.536 4.715 0 50 IJAA Cc1ccccc1-c1ncc(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)cn1 55199866 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CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 1175679 FVQLIZKNRFAHDV-UHFFFAOYSA-N 441.487 4.977 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 1215162 SBUNKHYTYOEKGP-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 2734667 HFWQCEHXYSLTJX-NRFANRHFSA-N 434.492 4.752 0 50 IJAA O=c1c2c(nc(NCCCO)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 4610439 KYPYYYAZCFUIBG-UHFFFAOYSA-N 429.564 4.511 0 50 IJAA COc1ccc(/C=C/C(=O)N2CCC(n3c(C4CCC4)nc4cccnc43)CC2)cc1OC 11791393 KZQVNRXGTKPKTO-PKNBQFBNSA-N 446.551 4.593 0 50 IJAA O=C(CCC1CCN(C/C=C/c2ccccc2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12583943 VMLPPBXRIXPTSZ-VYTBZZOSSA-N 431.624 4.583 0 50 IJAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NC(=O)c2cccc(Cn3cccn3)c2)C1 12613016 MJXOOOORYMYCEZ-HSZRJFAPSA-N 443.526 4.700 0 50 IJAA COc1ccccc1/C=C/CN1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 13596425 VZZRFQKHVRKRIW-MEQKGCOVSA-N 428.523 4.795 0 50 IJAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3ccc(-c4ccccc4)cc3)C2)CC1 14967801 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O=C(NCCc1c[nH]c2ccccc12)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 812253 LDRODEOGJKAZTE-UHFFFAOYSA-N 432.373 4.869 0 50 IJAA COC(=O)c1cn(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c2ccccc12 815272 NNMVNEDPMCGVGS-UHFFFAOYSA-N 446.413 4.764 0 50 IJAA Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1 1074885 BEGKXXXIAVVHRO-UHFFFAOYSA-N 443.326 4.722 0 50 IJAA CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2)cc1 1104434 SJYZGXYCPGJEOB-UHFFFAOYSA-N 426.476 4.776 0 50 IJAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1Cl 1178857 UZZNHVMDQDYEMU-UHFFFAOYSA-N 444.771 4.610 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 1193998 GTPRKIMCHUDNAT-UHFFFAOYSA-N 430.913 4.537 0 50 IJAA C[C@@]12C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 9371721 AILZYYFTVCEUHR-PKPIXHQUSA-N 443.886 4.825 0 50 IJAA CC(=O)c1cc(CC(=O)N(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)cs1 11662293 LPQXZQCQSMGEAM-IBGZPJMESA-N 433.017 4.560 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)CCc1cccnc1)C2 11982940 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COc1cc(OC)c(CN2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c(OC)c1 42453704 SJTUTRDGJYFSKZ-OAHLLOKOSA-N 443.494 4.760 0 50 IJAA Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)n2)cc1 64800303 JHGMMIBUMNFEDN-UHFFFAOYSA-N 430.556 4.808 0 50 IJAA COc1ccc(N/C=C2/C(=O)N(c3ccc(C)cc3C)C(=O)c3cc(OC)ccc32)cc1 103866015 WKNNDPDDQDMUPA-HZHRSRAPSA-N 428.488 4.961 0 50 IJAA COc1ccc(NC(=O)c2cc3cc(Br)cc4c3n(c2=O)CCC4)cc1Cl 170622753 LSOJSAYKSCXGPW-UHFFFAOYSA-N 447.716 4.625 0 50 IJAA COc1ccccc1-c1nn(-c2ccccc2)cc1[C@@H]1CC(c2ccco2)=NN1C(C)=O 253433172 SUQSMLGKIWDLBO-QFIPXVFZSA-N 426.476 4.839 0 50 IJAA O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@H](c3c(F)cccc3F)C2)cc1 469680324 LWIKDWSQPOWNBE-FQEVSTJZSA-N 449.501 4.959 0 50 IJAA O=C(NCCc1coc(-c2ccccc2)n1)c1cnn(-c2ccccc2)c1C(F)(F)F 1321424385 IOXKLNBIDVEGLH-UHFFFAOYSA-N 426.398 4.519 0 50 IJAA CCc1ccc([C@@H](C)N(Cc2nc(C)c(C)o2)C(=O)c2cc3c(o2)CCCNC3=O)cc1 1875343615 OTSLNPWOXFOKOH-MRXNPFEDSA-N 435.524 4.526 0 50 IJAA O=C(Nc1ccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1)c1ccncc1 2325822951 XYVBWOYODDDHRO-UHFFFAOYSA-N 435.911 4.671 0 50 IJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)cc1 1110728 SQLNATZNFGZEAV-UHFFFAOYSA-N 438.549 4.896 0 50 IJAA Cc1cc(=O)oc2cc(NC(=S)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc12 1117875 TWTVHBBOUBDIBD-UHFFFAOYSA-N 448.375 4.927 0 50 IJAA C[C@@H](C(=O)Nc1ccccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1137131 CYIMXBHIYVDZSB-INIZCTEOSA-N 444.940 4.926 0 50 IJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3N2)cc1 1215200 AOKRQZLDJMOVIE-ICSRJNTNSA-N 444.457 4.525 0 50 IJAA Cc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C 2872971 SEDGJCQNDIFAPV-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccccc2Cl)cc1 2959924 AQJRQDRGKUDMCO-GOSISDBHSA-N 442.968 4.721 0 50 IJAA Cc1ccn(CCn2c3c(cc(-c4cccc(F)c4)c2=O)CN(C[C@@H]2CC=CCC2)CC3)n1 14748762 HIIJZHJCZLOHAW-OAQYLSRUSA-N 446.570 4.574 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2F)n1C[C@H]1CCCO1 14991948 DPOHGSUZQXOPGE-OAQYLSRUSA-N 440.588 4.829 0 50 IJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)C3CCCCC3)c21 15004063 LVZKVFFJGCJWSL-UHFFFAOYSA-N 440.588 4.606 0 50 IJAA Cc1ccc(-c2nc(CN3CCN(Cc4cc(=O)oc5cc(C)ccc45)CC3)c(C)o2)cc1 20394129 PQLZBWZFYJSUMR-UHFFFAOYSA-N 443.547 4.691 0 50 IJAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C2CCN(Cc3ccccn3)CC2)C1 55198485 SUQLMDOIGURUJW-PDAIQNRNSA-N 447.623 4.795 0 50 IJAA COc1ccc(-c2nc(CN3CCN(c4ccc(C(C)=O)cc4)CC3)c(C)o2)c(C)c1C 55212154 MDQSYJUJDXWLGR-UHFFFAOYSA-N 433.552 4.800 0 50 IJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3)cc2)cc1 1062354 NBSIXKHLZKRSDA-UHFFFAOYSA-N 426.563 4.917 0 50 IJAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1CCc1ccc(F)cc1 1446132 KMOLZGDAQJBCPU-GOTSBHOMSA-N 439.870 4.781 0 50 IJAA Cc1c(C(=O)NCc2ccc(-n3cccn3)cc2)c(-c2ccccc2)nn1-c1ccccc1 2744001 UMGUVBXWGGFFNG-UHFFFAOYSA-N 433.515 4.963 0 50 IJAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1ncn[nH]1 3770968 DARGOVLICVDIFQ-UHFFFAOYSA-N 436.609 4.707 0 50 IJAA COC(=O)C[C@@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 4773729 BOCZYIUKFAQNLG-PVAZVXKLSA-N 425.500 4.717 0 50 IJAA in-vitro COc1cccc([C@@H]2CCCCN2C(=O)c2cc(COc3ccc(C(C)=O)cc3)on2)c1 12586941 MIEFFGVNPJOAIC-DEOSSOPVSA-N 434.492 4.832 0 50 IJAA CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 12593294 HLCPQBZDHFCNLH-XMMPIXPASA-N 447.556 4.840 0 50 IJAA COC(=O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 13594681 JTJAOIDOXYXFDM-UHFFFAOYSA-N 429.520 4.730 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cccn3-c3nccs3)C2)c(C)c1 14966330 AKTQOZMXYXOHDQ-LJQANCHMSA-N 438.597 4.882 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 19645094 NNGYGBWIDHQRIL-PVAVHDDUSA-N 446.613 4.765 0 50 IJAA O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1 222296316 DSBCAVQWOQYHBC-DSNGMDLFSA-N 446.522 4.723 0 50 IJAA COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 231423420 NTDHPVRMCKANBB-UHFFFAOYSA-N 443.396 4.636 0 50 IJAA COC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)Oc2ccc(C(C)=O)cc2)[C@@H]1c1ccccc1 239347222 MLSOATJMJZPCMT-OQQNJPJOSA-N 428.484 4.781 0 50 IJAA O=C(CC1(n2cccc2)CCSCC1)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1 334160797 MMQMICJUIQBJJJ-HSZRJFAPSA-N 430.577 4.883 0 50 IJAA Cc1nc([C@@H](NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)[C@@H](C)O)cs1 2325839188 LJPHBOOHDNIEJQ-FATZIPQQSA-N 437.540 4.910 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(-c2ccccc2)cc1 836005 KZDXYDYXLXLFBU-UHFFFAOYSA-N 435.530 4.863 0 50 IJAA CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 1002438 KXJWTQKSXUBXFN-IRXDYDNUSA-N 428.579 4.740 0 50 IJAA CCCN1C(=O)[C@@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 1064843 ULWWRMQZZNTGKX-FKIZINRSSA-N 436.733 4.566 0 50 IJAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)s1 1070445 JNGQUESEQLYVNH-HSZRJFAPSA-N 425.937 4.760 0 50 IJAA CN(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 1143579 LIZHIOCAMHZXJL-UHFFFAOYSA-N 442.151 4.559 0 50 IJAA COc1cc(NC(=O)COc2cc(C)c(Br)c(C)c2)c(OC)cc1Cl 1160490 KTEUJTYPUNSLOX-UHFFFAOYSA-N 428.710 4.754 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1 1174489 CWNIJFNUSSUTBU-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccccc1 3123274 VOEZWKGCZGEDOZ-AWEZNQCLSA-N 437.179 4.753 0 50 IJAA COc1ccccc1CC(=O)N(CC(C)C)CC1CCN(Cc2ccccc2OC)CC1 11767140 HTEDWQOVNOQYJB-UHFFFAOYSA-N 438.612 4.643 0 50 IJAA COc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3cc4ccccc4s3)C2)cc1OC 12052525 JJHFGPTWPLFKFF-FQEVSTJZSA-N 438.593 4.698 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(Cc3cccc(O)c3)CC2)c(Cl)c1 12575127 XXGRLOJSKZHQDU-UHFFFAOYSA-N 428.960 4.761 0 50 IJAA O=C(NC[C@@H]1CCCN(Cc2cccc3nonc23)C1)c1ccc(-c2ccccc2)cc1 12705320 IUNCIYOOSRBISK-IBGZPJMESA-N 426.520 4.532 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2ccc(O)c(Cl)c2)CC1)c1ccccc1Cl 14958757 UAVFQPVJBKZFNS-UHFFFAOYSA-N 445.350 4.985 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C)c(C)c3)c2C(N)=O)[C@H](C(=O)O)C1 19632136 JOSFSPPYPYFXJQ-QZTJIDSGSA-N 440.565 4.825 0 50 IJAA c1ccc(C[C@H]2COC(C3(C4=N[C@@H](Cc5ccccc5)CO4)Cc4ccccc4C3)=N2)cc1 139418793 UMTCVPCXPUJJIQ-UIOOFZCWSA-N 436.555 4.852 0 50 IJAA COc1ccc2c(c1)c(-c1nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]1)cn2C 1848442648 DHQCISAKBBPMEX-UHFFFAOYSA-N 427.460 4.878 0 50 IJAA COC(=O)C1=CN(C2CCCC2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1 1140887 HOHIXSDKUJLKEX-UHFFFAOYSA-N 447.531 4.721 0 50 IJAA CCOc1ccccc1N(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccccc1 1157369 QGXBBPBAPOKKFE-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA Cc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1199378 QZVBMYHKWHSOHS-UHFFFAOYSA-N 442.968 4.521 0 50 IJAA CSc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 2843769 GHIDEXIYGWAURB-UHFFFAOYSA-N 426.563 4.794 0 50 IJAA O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1 2881387 HASKTIZUEZIIID-UHFFFAOYSA-N 440.908 4.744 0 50 IJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1OC 2885495 ICCGTTZAALPRFH-ZHZULCJRSA-N 436.895 4.767 0 50 IJAA biogenic CN(Cc1cc2ccccc2s1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1 11842997 ICYZPQKJVKIKKG-UHFFFAOYSA-N 430.533 4.948 0 50 IJAA O=C(CC[C@@H]1CCCN(C(=O)CCc2ccccn2)C1)Nc1ccc(C(F)(F)F)cc1 12320088 UNUQJUMOCGLUEE-KRWDZBQOSA-N 433.474 4.691 0 50 IJAA CCOC(=O)C[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OCC)cc1 12411731 LTBVDFDAOKGSSI-GOSISDBHSA-N 440.323 4.582 0 50 IJAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3csc(C(C)=O)c3)C2)cc(OC)c1 14976089 IKPUNUXUXKUODR-QGZVFWFLSA-N 430.570 4.599 0 50 IJAA O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 20058121 UYJGVLGUXNVNAX-UHFFFAOYSA-N 439.559 4.733 0 50 IJAA Cc1cccc(NC(=O)COc2ccc(-c3ccc(F)cc3)cc2CN2CCN(C)CC2)c1 20782745 NZHWEHAAXJJUSX-UHFFFAOYSA-N 447.554 4.566 0 50 IJAA COc1ccccc1[C@@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)F)cc1)c1nccn1C 748173609 RNZBUSFDPRXLAL-IBUXMESJSA-N 429.442 4.757 0 50 IJAA CC(=O)c1cccnc1N1CC[C@@H]2C[C@H](NC(=O)C3CC4(C3)CC3(CCC3)C4)CC[C@H]2C1 1875337759 FEWAOFFNHSMUIQ-RZUBCFFCSA-N 435.612 4.756 0 50 IJAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCc2ccccc2C1 667121 GSDVBNHANOAFLT-UHFFFAOYSA-N 432.574 4.673 0 50 IJAA O=C(COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1 896147 DCKBYWBQURJCEG-DEOSSOPVSA-N 443.499 4.881 0 50 IJAA COC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC)c1C 1114026 QZEKXKIIPAEIKU-UHFFFAOYSA-N 437.473 4.506 0 50 IJAA CCOC(=O)[C@]1(CC(=O)c2ccc(F)cc2)C(=O)Oc2ccccc2[C@H]1c1ccccc1 1158458 XDNIGSIBLAUGCL-ZEQKJWHPSA-N 432.447 4.699 0 50 IJAA O=C(CCC1CCN(Cc2ccc(Cl)s2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 11813297 HQFLGVKXRRAHLP-NRFANRHFSA-N 446.060 4.784 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCC[C@@H](OCc5ccccn5)C4)n3)CCCC2)cc1 12301185 MYDZTWBIOMJHCA-HSZRJFAPSA-N 432.568 4.814 0 50 IJAA COc1cc2c(cc1OC)[C@H](CC(=O)Nc1ccccc1)C(=O)N(c1ccccc1)N=C2C 22018005 INXFNAMHGOLSER-QFIPXVFZSA-N 443.503 4.587 0 50 IJAA COc1ccc(Cl)cc1C(=O)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1 169754728 XNAPDVWGDTVYDU-UHFFFAOYSA-N 429.879 4.633 0 50 IJAA O=C(c1cc(F)ccc1F)N1CCCN(C(=O)c2cc(F)ccc2F)c2ccccc21 170633426 CUQXCXXVJAOVQP-UHFFFAOYSA-N 428.385 4.940 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@]3(Cl)CCCC[C@H]3[C@H]2c2ccccc2)cc1 238923918 QIBNWTPIJPLNAK-YTFSRNRJSA-N 447.000 4.949 0 50 IJAA Cc1noc(C)c1COc1cccc(C(=O)N[C@@H](C)CCCCNC(=O)OC(C)(C)C)c1 390832795 TZIWJMKSPHCTIW-INIZCTEOSA-N 445.560 4.684 0 50 IJAA CC1(C)CN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)[C@@H]1c1ccccc1 919826410 GMCCCECUDNNGTN-JOCHJYFZSA-N 429.545 4.735 0 50 IJAA O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cccc(Cl)c1O 1440498324 JQTRZOMFYFNDNX-UHFFFAOYSA-N 437.304 4.752 0 50 IJAA CCN(CCNc1cc(=O)n(-c2ccccc2)c(C)n1)Cc1cc(Cl)cc(Cl)c1 1875356135 HAOQWGXBKWQPFS-UHFFFAOYSA-N 431.367 4.782 0 50 IJAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NC(C)(C)C)c1cncc(OC)c1C 1875386973 HWDCSYNPFHAJDF-HSZRJFAPSA-N 437.584 4.871 0 50 IJAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)OC[C@@H]1CSc2ccccc2O1 2325875222 KIOSQWCDAWZXKH-GOSISDBHSA-N 428.941 4.912 0 50 IJAA CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(OC)cc3)nc2s1 678328 QLCJHPGFTSLMBE-UHFFFAOYSA-N 436.558 4.993 0 50 IJAA COc1cc(NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1ccccc1Cl 1113779 RHXMITCIZHGUEY-UHFFFAOYSA-N 440.883 4.870 0 50 IJAA CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccccc3OC)cc12 1160084 WZDDEAGDBNQGKP-UHFFFAOYSA-N 433.254 4.908 0 50 IJAA biogenic CC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 1180594 QPTISVOESFZZIZ-UHFFFAOYSA-N 427.323 4.932 0 50 IJAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccccc1 1196959 YLGKJSAOVDGZSV-UHFFFAOYSA-N 430.323 4.789 0 50 IJAA COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC 8437932 XNPRQBVQOJZMMA-UHFFFAOYSA-N 442.943 4.672 0 50 IJAA in-vitro Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)CCc3cccs3)cc2)n1 12303319 NYWDLHBDANHAFS-QFIPXVFZSA-N 436.581 4.503 0 50 IJAA CCc1noc(C)c1C(=O)N(CC(C)C)CC1CCN(Cc2ccccc2OC)CC1 12386763 ARDJVNUPDBDDOR-UHFFFAOYSA-N 427.589 4.564 0 50 IJAA O=C(Nc1ccc(Br)cc1F)c1ccc(NS(=O)(=O)c2ccccc2)cc1 13896605 XKMIRLRKYWURSB-UHFFFAOYSA-N 449.301 4.641 0 50 IJAA FC(F)(F)c1cc(Br)cc(Br)c1I 63360961 LCXCGSAPOMUSDJ-UHFFFAOYSA-N 429.799 4.835 0 50 IJAA in-vitro Clc1ccccc1[C@H]1C=C(c2ccc(I)cc2)Nc2ncnn21 100716883 IHDYJEZGSWTDDA-MRXNPFEDSA-N 434.668 4.592 0 50 IJAA CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1 140557815 VMVWGBILQKUTEF-XLIONFOSSA-N 429.488 4.974 0 50 IJAA C[C@H](Cc1cccc(O)c1)NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 427630050 QGUZKJSALOEAEN-UZUQRXQVSA-N 436.939 4.654 0 50 IJAA C[C@@H](NC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)c1ccc(NC(N)=O)cc1 480320423 OJOHJNJZIFBPAL-OAHLLOKOSA-N 445.548 4.837 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccccc2F)cc1 638497 KUXSDNSXPWHSKN-UHFFFAOYSA-N 440.540 4.581 0 50 IJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc2ccccc12 1075784 KHNJTJJHONWDLH-UHFFFAOYSA-N 434.492 4.813 0 50 IJAA O=C(Oc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1)c1ccc(Cl)cc1 1166428 UWERZGVCFNOSCA-UHFFFAOYSA-N 444.874 4.879 0 50 IJAA biogenic CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccs1 2264862 IAELTTWQMMJOGJ-UHFFFAOYSA-N 437.388 4.828 0 50 IJAA COCCOC(=O)c1c(C)oc2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc12 2277837 SWUCSANFULEBLS-UHFFFAOYSA-N 430.325 4.819 0 50 IJAA biogenic CCOC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130726 DQJRHTSMMWQTPH-VIFPVBQESA-N 439.579 4.722 0 50 IJAA O=C(c1nc2sccn2c1CN1CCCC[C@@H]1c1nccs1)N1CCCCCCC1 12445941 SZWWIEONGAJXSU-QGZVFWFLSA-N 443.642 4.986 0 50 IJAA CCc1ccc(CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)nc1 15065499 OEMUAOZHZMCVAN-UHFFFAOYSA-N 440.547 4.917 0 50 IJAA CCOc1ccc(CC(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1OCC 16400292 YFZXLXUZIPFLMV-UHFFFAOYSA-N 438.549 4.801 0 50 IJAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCCCCc1nnc2ccccn12 252537139 KKQCGKMOVKWZEP-UHFFFAOYSA-N 444.564 4.828 0 50 IJAA O=C(c1cnc2cc(Cl)ccc2c1O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 253405708 IKNIRVYOYACPMV-ZCVTWQBDSA-N 437.971 4.629 0 50 IJAA biogenic COc1cc(/C=C\C(N)=O)cc(Br)c1OCc1c(Cl)cccc1Cl 1772491511 XVOCJQLVHXYDPZ-WAYWQWQTSA-N 431.113 4.842 0 50 IJAA C[C@H]1C[C@](C(=O)O)(n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC[C@H]1C 2325821017 UGFDYIDEEYOAAI-KCWFYHRYSA-N 436.356 4.614 0 50 IJAA Cc1ccc(C)c(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c1 654180 ZPVZHOSHJXSSLO-HSZRJFAPSA-N 445.416 4.939 0 50 IJAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)cs1 792971 OJWWGAPZISEPIH-UHFFFAOYSA-N 437.340 4.564 0 50 IJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)cc1C 1147509 QRTPHFABRUVZPX-UHFFFAOYSA-N 444.940 4.775 0 50 IJAA COc1cccc(OC)c1C(=O)N(Cc1cccc(OCC2(C)COC2)c1)C1CCCC1 11786762 YSZROHAGPAYCNS-UHFFFAOYSA-N 439.552 4.704 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)c(C)c1 11878998 MBQYHFLOHXEIHC-LJQANCHMSA-N 433.552 4.685 0 50 IJAA CCn1cc(Br)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1 13640251 JPWBTLJGAUVFPH-UHFFFAOYSA-N 435.391 4.842 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NC2CCCCC2)C1 17099178 DJYUAKGFTSEORD-CQSZACIVSA-N 434.602 4.765 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 19645435 IFIWAMBNKCVYDL-LSDHHAIUSA-N 446.956 4.972 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc2)cc1 35907746 YAJYPWFLDBNJMO-WHSLLNHNSA-N 447.626 4.607 0 50 IJAA COc1ccc(C(=O)[C@H]2CCCN(Cc3cnc(-c4cccc(C)c4)nc3)C2)c(OC)c1 55182493 RSTXVVJWGVDSGZ-NRFANRHFSA-N 431.536 4.564 0 50 IJAA CC(C)CNc1ccnc2c1c(I)cn2COC[Si](C)(C)C 169983060 ULJFUJYLLUGCAK-UHFFFAOYSA-N 431.394 4.560 0 50 IJAA CC(C)c1nnc(NS(=O)(=O)c2cc(Br)c(Cl)cc2Cl)s1 170598278 PYVBGBNRZBWTJA-UHFFFAOYSA-N 431.164 4.532 0 50 IJAA CN(C)CCOc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 170600406 ZSORIUCVCWIZDQ-FMIVXFBMSA-N 435.593 4.656 0 50 IJAA COc1cc(OC)cc([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)c1 225495135 UKQUZXHTAUIXPB-XMMPIXPASA-N 436.533 4.552 0 50 IJAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225541115 MSUNEGBMXVMGLG-UHFFFAOYSA-N 437.005 4.600 0 50 IJAA CC1C=C(C(=O)Nc2ccc3ncccc3c2)OC(C(=O)Nc2ccc3ncccc3c2)=C1 2325766198 YYJHGYBHWRKDAF-UHFFFAOYSA-N 436.471 4.794 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCCC2 649415 OXIAKLAIGOIMLK-UHFFFAOYSA-N 447.944 4.937 0 50 IJAA CCOc1cccc(C(=O)Nc2cc(NC(=O)c3cccc(OCC)c3)cc(C(=O)O)c2)c1 1209063 GBYPUBDIMYXXAC-UHFFFAOYSA-N 448.475 4.687 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccncc2)cc1 1259920 CDEBJBBBYDZYKU-UHFFFAOYSA-N 437.475 4.647 0 50 IJAA COc1ccc(O[C@@H]2C(=O)N(c3ccccc3Cl)[C@@H]2c2ccc(OC)c(OC)c2)cc1 2796672 CDZFHDZREXPTBF-PKTZIBPZSA-N 439.895 4.901 0 50 IJAA COc1ccc([C@H]2CC(=O)c3cnc(Nc4nc(C)c5ccc(C)cc5n4)nc3C2)cc1 9346366 DXIBYQSXDKTWNF-QGZVFWFLSA-N 425.492 4.702 0 50 IJAA COc1ccc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c(OC)c1OC 11816978 ZXLOVQQNWVJKPM-LJQANCHMSA-N 449.551 4.650 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)Cc2ccccc2F)CC1 12459346 FLIDKQXZIOUGNB-UHFFFAOYSA-N 426.576 4.774 0 50 IJAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC(C)C)CN(Cc3ccc4ccccc4c3)C2)cn1 14749893 PWKJHFAVIMQOFU-JYFHCDHNSA-N 445.607 4.833 0 50 IJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc2ccccc12 14990947 UJIXQSHLCGGCHT-HXUWFJFHSA-N 436.939 4.893 0 50 IJAA CC(C)Oc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1CO 15078131 XPNPQFTYGPLTIZ-SANMLTNESA-N 444.660 4.602 0 50 IJAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1ccc(Br)cc1 16677721 NQNVBKMOPBGPLE-JOCHJYFZSA-N 448.368 4.955 0 50 IJAA C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 229513224 WPKOZKGOMNWHLP-FDDCHVKYSA-N 427.976 4.731 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F 244673700 HUAPZXHZEINKAL-LZQZEXGQSA-N 436.478 4.957 0 50 IJAA CCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3cccc(NC(C)=O)c3C2)cc1 1438380587 UYSFTVUGXGRDCM-UHFFFAOYSA-N 427.548 4.870 0 50 IJAA COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4cc5ccccc5[nH]4)C3)[C@@H]3CCCCN23)c1 2356144073 IOYIRHSXMYOPOS-SEEQBUNISA-N 443.591 4.734 0 50 IJAA O=C(Cc1ccc(Cl)cc1)NCc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1 662795 FBHMODIZOQRMLW-UHFFFAOYSA-N 441.358 4.711 0 50 IJAA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1Cl 954939 JHYXDWHAKRUNOH-UHFFFAOYSA-N 428.847 4.758 0 50 IJAA O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc2ccccc2c1 992884 BUYLUCASUYWBDW-UHFFFAOYSA-N 445.496 4.680 0 50 IJAA Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 1109382 PLGRHCYLKWUSJC-UHFFFAOYSA-N 436.965 4.772 0 50 IJAA O=C1N/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(F)cc1 1162196 BKZJKDWXEPVHHD-XDHOZWIPSA-N 429.373 4.728 0 50 IJAA Cc1ccc(C)c(NC(=O)c2cc(Br)ccc2I)c1 1214719 MBPCWQFYYWSBBX-UHFFFAOYSA-N 430.083 4.923 0 50 IJAA CSc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 8433396 JDZNDJYRPGTQAF-NRFANRHFSA-N 438.574 4.802 0 50 IJAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2ccc(Cl)cc2)cc1OC 16115508 DLBIHCIXSRUTLA-SFQUDFHCSA-N 442.924 4.828 0 50 IJAA CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1ccccc1C 17097280 VNKMAIXZBHRTOH-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC 19641579 SYLZLAAKGMBXFC-UHFFFAOYSA-N 444.582 4.551 0 50 IJAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3cccc(-c4nccn4C)c3)c12 117331040 NIOJYAUKHJQQGH-UHFFFAOYSA-N 428.521 4.658 0 50 IJAA O=S(=O)(Nc1nccc(Oc2ccccc2)n1)c1ccc(Cl)cc1C(F)(F)F 225743577 LHSBRKPTIQJDID-UHFFFAOYSA-N 429.807 4.742 0 50 IJAA CC1(C)C(=O)Nc2ccc(C(=O)Nc3ccc(-c4nnc5n4CCCCCC5)cc3)cc21 768929230 XBSSHZWQMFPJER-UHFFFAOYSA-N 429.524 4.544 0 50 IJAA COc1ccc([C@@H]2C[C@@H](C)N(C(=O)Cn3c(-c4scnc4C)nc4ccccc43)C2)cc1 1875260743 RWVQUJKNLFEESU-VQIMIIECSA-N 446.576 4.881 0 50 IJAA Fc1ccc(Cl)c(Cn2cc(N=c3[nH]c4cc(Br)cnc4s3)cn2)c1 1875328748 KXFDACAHFKNFTG-UHFFFAOYSA-N 438.713 4.657 0 50 IJAA Cc1ccc(-c2nc(C)c(-c3nc([C@@H]4CN(C)CCO4)nn3[C@H](C)C(C)C)s2)cc1 1875347635 AMLLIKHTQVCBLD-MJGOQNOKSA-N 425.602 4.906 0 50 IJAA CO[C@@H]1C[C@]2(c3nc(COCc4ccccc4)nn3-c3ccccc3OC(F)(F)F)C[C@H]12 1875348906 GYARGPFNLYGCPT-ZWDAVXSWSA-N 445.441 4.559 0 50 IJAA NC[C@@H](CC(=O)Nc1ccc(F)c(-c2ccncc2)c1)c1ccc(Br)s1 2325861364 NRZCYTCADCFWHF-CYBMUJFWSA-N 434.334 4.783 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1OC 881505 YQIZEMWJRMQMAM-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA CCc1c(C)sc(NC(=O)c2cc(OC)c(OC)cc2OC)c1C(=O)NC1CCCC1 1056582 IXWGDXCXMHDOQL-UHFFFAOYSA-N 446.569 4.569 0 50 IJAA CC[C@@H](OC(=O)c1ccc(C)c(N2C(=O)c3ccccc3C2=O)c1)C(=O)c1ccccc1 1121486 IJGVWRPKAIPAKU-JOCHJYFZSA-N 427.456 4.614 0 50 IJAA Cc1ccc(N2C(=O)N=C(O)[C@@](CCc3ccccn3)(Cc3ccc(F)cc3)C2=O)cc1 1128450 HFVPNBUNJRPLNP-RUZDIDTESA-N 431.467 4.814 0 50 IJAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccccc1C 2986901 BJCTVURBBAIMHD-PGMHBOJBSA-N 429.472 4.806 0 50 IJAA CCCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)nc21 10035030 YPXAVVYWVAJVLT-HNNXBMFYSA-N 433.537 4.711 0 50 IJAA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc4c(NC(C)=O)cccc4n3)C2)c(C)c1 11842395 DFZYRPKSKLZHHQ-IBGZPJMESA-N 431.536 4.605 0 50 IJAA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)cc1C 12196069 JWJNPWVQJGMSEN-OAQYLSRUSA-N 446.513 4.941 0 50 IJAA Cc1ccccc1-c1cn2c(C(=O)N(C)CCc3nc4cc(F)ccc4[nH]3)csc2n1 12307251 YRGWGZMRLYXQED-UHFFFAOYSA-N 433.512 4.701 0 50 IJAA C[C@H](Cc1ccccn1)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12448608 IBTRWZPVCQJRNB-JOCHJYFZSA-N 443.591 4.529 0 50 IJAA Cc1cccc2c(C(=O)N3CCN(c4ccccc4F)CC3)cc(-c3cccnc3)nc12 17094880 VGPLTVCTURZALN-UHFFFAOYSA-N 426.495 4.707 0 50 IJAA CCN1CCN(CCOc2ccc(CN3CCCC[C@@H]3c3ccc(F)cc3)cc2)CC1 823116394 WLRPMHCSIOFKIK-AREMUKBSSA-N 425.592 4.569 0 50 IJAA Cc1c(I)cccc1C(=O)N1CCCC[C@@H]1Cc1ccc(O)cc1 1457067123 JAPBZMSYHOEYNX-MRXNPFEDSA-N 435.305 4.543 0 50 IJAA OC[C@H](C1CC1)[C@@H](N[C@H](c1ccccc1)c1ccccc1I)C1CC1 1875344887 QAWWKELHLXBQFG-FCEUIQTBSA-N 447.360 4.767 0 50 IJAA NC(=O)c1ccccc1Oc1cccc(NC(=O)c2ccc(-n3cnc4ccccc43)nc2)c1 2325719106 HQAATARLZRCGEC-UHFFFAOYSA-N 449.470 4.564 0 50 IJAA Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1C[C@H]1CCCO1 632280 GZGQDUSMTKLMQV-OAHLLOKOSA-N 426.567 4.516 0 50 IJAA S=c1n(CN2CCC3(CC2)OCCO3)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 784069 BITRTEQMOLSCLS-UHFFFAOYSA-N 442.972 4.520 0 50 IJAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)oc1NCc1cccnc1 1052794 LSJPPDZSVOJFSM-UHFFFAOYSA-N 443.887 4.974 0 50 IJAA CCOc1ccc(N[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1052987 MGLGSAPUSSYHFS-JOCHJYFZSA-N 430.957 4.870 0 50 IJAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc3ccccc3o2)sc2c1CCCC2 1178457 QMEZPRRCQZVSAA-UHFFFAOYSA-N 428.535 4.677 0 50 IJAA COc1ccc(C(=O)Oc2ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)cc1 1237916 REIOZTUOYCRKSM-UHFFFAOYSA-N 432.428 4.705 0 50 IJAA biogenic CCCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 2343852 JCSBHMSIZONHFD-UHFFFAOYSA-N 436.318 4.801 0 50 IJAA Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 2830416 QIZUVGDGIKWBBO-UHFFFAOYSA-N 443.322 4.736 0 50 IJAA CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 3004720 CYYONMRKDWZZKA-UHFFFAOYSA-N 439.986 4.668 0 50 IJAA CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(Br)cc1 3465670 QWQQUJLGZJEDPL-UHFFFAOYSA-N 432.314 4.546 0 50 IJAA CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21 8589929 VKQFGKYSIMXMCK-QFIPXVFZSA-N 430.342 4.619 0 50 IJAA Cc1ccc(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)s1 12509160 OWQFFTRZNCCLFT-NRFANRHFSA-N 446.563 4.667 0 50 IJAA O[C@]1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 13642913 LYDAENUMVOYUOD-KRWDZBQOSA-N 442.319 4.621 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc(C)nc3c2c(C)nn3C(C)C)sc(C)c1CC 13961359 RIDAEVYTLJSHCS-UHFFFAOYSA-N 428.558 4.990 0 50 IJAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccsc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 17103087 LJLLSOGOAZKNQU-KGLIPLIRSA-N 439.320 4.913 0 50 IJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl 19800018 YWWGWVFFLOJLAL-HNNXBMFYSA-N 440.824 4.765 0 50 IJAA Cc1cccc(-n2cc(CN3CCN(C(=O)c4ccco4)CC3)c(-c3cccc(F)c3)n2)c1 23338749 JHKNBUGGXWGMDD-UHFFFAOYSA-N 444.510 4.538 0 50 IJAA CN1c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@H]21 169780464 DHSQYXVXNKRMDQ-IBGZPJMESA-N 433.430 4.630 0 50 IJAA O=C(Nc1ccc2c(c1)CCO2)[C@@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 195693730 WBOQOKMSLVSAGP-BVAGGSTKSA-N 426.516 4.740 0 50 IJAA CCOC(=O)c1c(CCCO)n(C)c2cc(Br)c(OCc3ccccc3)cc12 230551397 MNIWNUDKZQLLCP-UHFFFAOYSA-N 446.341 4.621 0 50 IJAA COC1CCN(C(C)(C)CNC(=O)c2ccc(Oc3ccc(C(C)C)cc3)nc2)CC1 1875260145 SFRAEPRUVUASRS-UHFFFAOYSA-N 425.573 4.617 0 50 IJAA O=C(Nc1cccc(C(=O)NCc2cccs2)c1)N[C@H](CN1CCCC1)c1ccccc1 2325748595 QNENBZMYZPAQSG-HSZRJFAPSA-N 448.592 4.637 0 50 IJAA COc1ccc(CC(=O)c2ccc(C(=O)Cc3ccc(OC)c(OC)c3)cc2)cc1OC 850929 LZJWVAIQDJHLQZ-UHFFFAOYSA-N 434.488 4.572 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C(=O)OC)c1C 1200994 KHJZRGKKXIDZRB-UHFFFAOYSA-N 443.352 4.884 0 50 IJAA COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1cccs1 2851212 RIOGLTAJVBMJIU-UHFFFAOYSA-N 439.562 4.753 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CCC3)c(C)c1 4845117 FUAGTXMMQJHJRA-UHFFFAOYSA-N 425.598 4.920 0 50 IJAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc3sc(C)nc3c2)ccc1O 11880976 NSJPDPCBVBIKIM-GOSISDBHSA-N 437.565 4.560 0 50 IJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@@H](C(=O)CCc4ccccc4)C3)c(C)o2)cc1 12073879 QVJSOVJELVVJAJ-HSZRJFAPSA-N 446.547 4.851 0 50 IJAA O=C(c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1)N1CCCC[C@@H]1c1cccnc1 12079459 SYFKBJNWYXDETE-OAQYLSRUSA-N 440.507 4.562 0 50 IJAA O=C(c1cncs1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14975257 CCNRKBGDQRMHNB-FQEVSTJZSA-N 428.579 4.648 0 50 IJAA CC[C@@H]1CN(C(=O)Nc2cccc(C3SCCS3)c2)[C@H](CC)CN1CC(C)(C)O 225523334 IPFMQASEJXGUGJ-RTBURBONSA-N 437.675 4.643 0 50 IJAA CCCOc1c(Cl)cc(C(=O)NC[C@]2(C)CCCN2Cc2ccccc2)cc1OC 1875340591 JKXOWRVMAXNIMD-DEOSSOPVSA-N 430.976 4.922 0 50 IJAA COC(=O)[C@@](C)(NC(=O)c1cc(-c2ccccc2)nc2onc(C3CC3)c12)c1ccccc1 2325710630 OAGIWKUEGDCBNE-SANMLTNESA-N 441.487 4.585 0 50 IJAA C[C@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@@H](C)C1 999549 IGRYFWZVAXSJIS-KBPBESRZSA-N 428.458 4.774 0 50 IJAA CCc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 1142544 IBKNPVUOFIWVTB-UHFFFAOYSA-N 428.598 4.828 0 50 IJAA C[C@@H](C(=O)Nc1cccc(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1157347 FNQBAKANKUJXLP-INIZCTEOSA-N 444.940 4.926 0 50 IJAA O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1cccs1)Nc1ccc(Cl)cc1 2882008 JNWXNGHMDUWCEN-LJQANCHMSA-N 439.924 4.768 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(C)c(C)c2)cc1 2979881 XPUBPPBCULKXEY-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(Cl)s2)CC1 11661363 SCMNDEDDFHWURP-UHFFFAOYSA-N 430.961 4.696 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 11938428 XJOXQUHVNSEUHP-NIYJGHKDSA-N 429.608 4.843 0 50 IJAA O=C(Cc1ccc(N2CCC(NCc3cccc(Cl)c3)CC2)cc1)NCc1ccccc1 12219260 BRSWUJBAFVADNR-UHFFFAOYSA-N 448.010 4.958 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@@H](C(=O)c2cccnc2)C1 12458907 SKFFRVPZCBMXKX-MRXNPFEDSA-N 439.899 4.522 0 50 IJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@H](COc4cccc(F)c4)C3)c(C)o2)cc1 12589472 YZUYPRHMFSTVTH-SFHVURJKSA-N 438.499 4.867 0 50 IJAA COc1cccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Br)ccc3n2)c1 16392354 RVROQEXQCJNXLL-UHFFFAOYSA-N 448.320 4.998 0 50 IJAA O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Oc2ccccc2)cc1 16474694 VLDYTOQGKZJVJA-UHFFFAOYSA-N 442.500 4.989 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NC2CCCCC2)C1 17099179 DJYUAKGFTSEORD-AWEZNQCLSA-N 434.602 4.765 0 50 IJAA CC(C)(C)CC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 19800822 LDQBRFRQCPXXLQ-GFCCVEGCSA-N 431.216 4.875 0 50 IJAA Cc1nn(C)cc1[C@H](C)NC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606875 CEAAVKNONPRIJW-NSHDSACASA-N 433.459 4.639 0 50 IJAA COCc1nn2c(ncc3c(=O)n(CCC4=CCCCC4)ccc32)c1-c1ccc(F)cc1 40397102 LDHOLFRKMNCOBE-UHFFFAOYSA-N 432.499 4.887 0 50 IJAA CCCc1cc(=O)n(CC(=O)Nc2cccc(SC)c2)c(-c2ccc(Cl)cc2)n1 169756978 AZFBMDOJJOCLSU-UHFFFAOYSA-N 427.957 4.877 0 50 IJAA O=C(c1ccc(F)cc1)[C@@H]1CCCN(C(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)C1 170634471 KOEGAQISYQFUGA-OAHLLOKOSA-N 434.389 4.941 0 50 IJAA COc1ccc(-c2noc([C@@H](NC(=O)c3cc(-c4ccc(C)cc4)on3)C(C)C)n2)cc1 227156465 IOTJZBUTRBYZNG-NRFANRHFSA-N 432.480 4.836 0 50 IJAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)CC1 995631 KVSNZDAFOOCKJN-UHFFFAOYSA-N 427.504 4.774 0 50 IJAA CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1c(Cl)cccc1Cl 1156268 UZRNSJAZXXUZKH-GOSISDBHSA-N 436.364 4.824 0 50 IJAA Cc1ccc2nsnc2c1NC(=O)c1cc(I)ccc1Cl 1168163 HILJAXRLUFLHQW-UHFFFAOYSA-N 429.670 4.510 0 50 IJAA O=C(Nc1nc2ccc(F)cc2s1)c1cc(I)ccc1Cl 1267355 AIBHODMRNZWMIM-UHFFFAOYSA-N 432.645 4.946 0 50 IJAA Cc1ccccc1O[C@H]1C(=O)N(CCc2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 1420959 PSJCOTJBQQQXBW-DNQXCXABSA-N 435.907 4.951 0 50 IJAA O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1c(F)c(F)c(F)c(F)c1F 2789854 JBFTXGFYCWNIFQ-UHFFFAOYSA-N 429.345 4.709 0 50 IJAA COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1Br 2891176 GTQKYZFYZDYSQD-UHFFFAOYSA-N 446.366 4.849 0 50 IJAA CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 2946179 KADVWQQGPBNRSE-UHFFFAOYSA-N 443.525 4.523 0 50 IJAA COc1cc(C[C@]2(CCC(=O)N[C@H](C)c3cccc4ccccc34)CCC(=O)N2)ccc1F 11974282 FRCWBTBVCXOJNK-CLYVBNDRSA-N 448.538 4.836 0 50 IJAA CC(C)Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C2CCCCC2)nc(=O)[nH]1 12749740 NOVWAGPHISSFCN-XMMPIXPASA-N 432.568 4.770 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(SC)cc3)C2)c(OC)c1 14980630 CDZYXALUPXBIJU-LJQANCHMSA-N 442.625 4.734 0 50 IJAA Cc1cc(Br)c(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)cc1C 16361637 BWUQVVNETAPDIH-UHFFFAOYSA-N 431.359 4.506 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccccc1 16476797 FXGXISSKWHYAKA-UHFFFAOYSA-N 425.488 4.648 0 50 IJAA CCC(=O)Nc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4n3)ccc2OC)c1 16488612 NKIZPGVPRCMVFQ-UHFFFAOYSA-N 426.476 4.906 0 50 IJAA O=C(Oc1ccccc1-c1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 239038818 DZDDXYVZSNSMHC-QKFIJCJASA-N 435.479 4.884 0 50 IJAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2 253403305 HBPTZVVZNRXIEH-GOSISDBHSA-N 426.424 4.938 0 50 IJAA biogenic O=C(O)c1csc(C[C@H]2CCCN(Cc3cc4ccc(Br)cc4[nH]3)C2)n1 1875352282 ZWTFICHIJZCAQT-GFCCVEGCSA-N 434.359 4.540 0 50 IJAA O=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1cc2ccccc2cc1O 1124358 FPIYYLHQNSFUML-UHFFFAOYSA-N 432.497 4.876 0 50 IJAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)c1 1440763 NWGLNYVKNABOHM-QGZVFWFLSA-N 425.525 4.990 0 50 IJAA O=C(O)C[C@@H](Cc1ccc(F)c(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385868 JMBTVCKRMLBMJH-MRXNPFEDSA-N 437.442 4.889 0 50 IJAA O=C(COC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccccc1 2942763 KMECMESNMZZBGQ-UHFFFAOYSA-N 438.277 4.741 0 50 IJAA CC(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 4821478 IKXKUNJFSSMXTD-UHFFFAOYSA-N 429.992 4.554 0 50 IJAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1OC 9291141 KNJBFPHPFTXTHA-UHFFFAOYSA-N 425.510 4.697 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2c(F)ccc(F)c2F)C1)NCc1ccc(F)c(F)c1 12298671 XDWLPSUJAYNYMH-CQSZACIVSA-N 426.429 4.691 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCC[C@H](C(=O)c5ccccn5)C4)n3)CCCC2)cc1 12386853 GSEFFZVRULHOEJ-FQEVSTJZSA-N 430.552 4.728 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC3)ccc2c1NC(=O)c1c(F)cccc1Cl 12456197 FVHDSILLDOPYCZ-UHFFFAOYSA-N 447.919 4.724 0 50 IJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cccc(F)c2F)O3)n1 14879707 UKWNUZLGXZZEJB-CYBMUJFWSA-N 447.894 4.531 0 50 IJAA O=C1c2cccc(N3CCN(C[C@@H]4CC=CCC4)CC3)c2C(=O)N1c1cccc(Cl)c1 14994169 ZBGBMAKMHOKURG-GOSISDBHSA-N 435.955 4.619 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 17099309 KQIQANBAHRHXRF-GFCCVEGCSA-N 434.945 4.972 0 50 IJAA CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1C1CCCCC1 17102993 CANRMADHSGPGKL-UHFFFAOYSA-N 438.981 4.747 0 50 IJAA CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cccc(SC)c2)c1=O 169756956 ZWVHWJXVUNFPPZ-UHFFFAOYSA-N 427.957 4.795 0 50 IJAA CC(C)N1CC[C@H](NCC(=O)Nc2ccnn2C2CCCC2)[C@@H]1c1ccc(Cl)c(F)c1 170616755 MPAJUUVDBCZPTE-REWPJTCUSA-N 447.986 4.543 0 50 IJAA Cc1cc(C[C@H](C)NC(=O)Nc2cc3c(cc2Cl)OCCCO3)n(-c2ccccc2)n1 448383108 OJYBSUQFQYKXKP-HNNXBMFYSA-N 440.931 4.748 0 50 IJAA Clc1cc(I)ccc1CN1CCc2nc[nH]c2[C@@H]1c1ccccc1 1308094709 NOYNPEOMKHFQPW-IBGZPJMESA-N 449.723 4.815 0 50 IJAA C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 1857525332 STPSRYKELIQVSH-QHXIWBEQSA-N 432.645 4.909 0 50 IJAA O=C(NC[C@H](O)c1ccc2ccccc2c1)N[C@@H](c1c[nH]c2ccccc12)C(F)(F)F 1875257914 CVNCKNRMERBBIN-SFTDATJTSA-N 427.426 4.957 0 50 IJAA O=C(NC[C@@H]1CCCC[C@@H]1OCC(F)(F)F)NC[C@H]1CCCC[C@@H]1OCC(F)(F)F 2325735519 AFNVMMIJACPQBR-FZKCQIBNSA-N 448.448 4.561 0 50 IJAA CC[C@@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@H](O)c1c(F)cccc1F 2325747300 DIKUDKTYMKZQTB-KGGRCVTKSA-N 442.437 4.933 0 50 IJAA C[C@H]1CC[C@H](C)N(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)C1 999535 BCKUTQGKCPYHSO-KBPBESRZSA-N 428.458 4.774 0 50 IJAA O[C@H](COc1ccc(Br)cc1)Cn1c(Cc2ccccc2)nc2ccccc21 1172171 SJOUZAPTFMAFBJ-IBGZPJMESA-N 437.337 4.830 0 50 IJAA O=C(Nc1ccc(Br)cc1F)c1cnn2c(C(F)F)cc(C3CC3)nc12 2778814 NUXNMHPHMJFSIT-UHFFFAOYSA-N 425.208 4.698 0 50 IJAA CCCCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 2814864 UQMIQIDYFXMDDY-AQTBWJFISA-N 435.749 4.790 0 50 IJAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)cc1 2884212 LWUMBOBNZFOHGE-RUZDIDTESA-N 435.907 4.664 0 50 IJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1 2886327 OPXGWTLCWAAUTO-IBGZPJMESA-N 438.549 4.616 0 50 IJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@H](c1ccco1)C(F)(F)F 12161973 BDDCLQVNHRSMEZ-DHIUTWEWSA-N 444.453 4.824 0 50 IJAA CSc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(C)cc2)cc1 14186063 ILVQLGKFOHIDGV-UHFFFAOYSA-N 448.654 4.709 0 50 IJAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1)N1CCc2ccccc21 20533714 SLEFVYIEHDCDAT-UHFFFAOYSA-N 445.516 4.525 0 50 IJAA O[C@H](c1ccc2c(c1)CN(Cc1ccn[nH]1)CCO2)C(c1ccccc1)c1ccccc1 55283269 ZYHVSLAQMFMXSW-HHHXNRCGSA-N 425.532 4.670 0 50 IJAA Cc1cccc(-c2nc(Cn3c(-c4cccc(Cl)c4)nc(C)c(CCO)c3=O)c(C)o2)c1 169754409 QBDZFGMUSSCWIE-UHFFFAOYSA-N 449.938 4.727 0 50 IJAA Cc1oc(-c2ccccc2)nc1CC(=O)NC[C@@H]1CCN(C)[C@H]1c1ccc(Cl)c(F)c1 230195737 DLUOLNUWOQNETR-MBSDFSHPSA-N 441.934 4.794 0 50 IJAA CC[C@@H](C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(Cc2ccccc2)CC1 1360040115 NVNYAKPGCWQTPQ-IBVKSMDESA-N 443.591 4.861 0 50 IJAA COC(=O)c1cc(C)nc2nc(SCc3ccc(Cl)c4ccccc34)nc(O)c12 1458930507 JGSCIHDPMSLFSS-UHFFFAOYSA-N 425.897 4.924 0 50 IJAA O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N[C@H]1COc2ccccc2C1=O 2325839504 VRSAWKWPMJLGIP-QFIPXVFZSA-N 428.463 4.667 0 50 IJAA Cc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)c1 1060070 LTIXVNONCOALAI-XMMPIXPASA-N 427.504 4.953 0 50 IJAA biogenic COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1cccs1 1065424 PGYUUCYNYIYBBN-UHFFFAOYSA-N 436.514 4.657 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Br)cc1 1154707 JYSITHGHGFDHBH-UHFFFAOYSA-N 449.301 4.641 0 50 IJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 1159895 RAMQVPBGIJUGJB-KRWDZBQOSA-N 445.342 4.925 0 50 IJAA O=C(COC(=O)c1ccccc1I)c1ccc(-c2ccccc2)cc1 2985428 XMUFAFDANQPOEZ-UHFFFAOYSA-N 442.252 4.998 0 50 IJAA COCc1c(C(=O)NC2CCCCCC2)c(=O)cc(C)n1CCc1ccccc1Cl 12149460 OXDFAOARVYEALO-UHFFFAOYSA-N 430.976 4.652 0 50 IJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccsc2)CC1 12279663 WRTPYIJCVHBFLF-RUZDIDTESA-N 440.632 4.884 0 50 IJAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2c(C)cc(C)cc2-n2cccn2)CC1 12440890 YTGGZTZJNBIMGR-JOCHJYFZSA-N 439.600 4.594 0 50 IJAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCC2 17102362 UFKXNMGMODBKNI-HZPDHXFCSA-N 438.549 4.793 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 19643464 VLUXATSUMZEPKC-VKYMVXLJSA-N 445.512 4.725 0 50 IJAA Cc1nn(CC(=O)Nc2ncc(Cl)cc2Cl)c2nc(C3CC3)cc(C(F)(F)F)c12 20602576 NYIBDLYSFILSJQ-UHFFFAOYSA-N 444.244 4.976 0 50 IJAA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)C(=O)N1Cc1ccccc1 136457722 FLZQMQNJFHDFPB-FDFHNCONSA-N 436.870 4.526 0 50 IJAA O=C(N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1ccc(Br)cc1 169759546 HYEUXIFRTJWLAU-KRWDZBQOSA-N 445.748 4.501 0 50 IJAA O=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1Br)c1ccccc1 253496157 NDXLGXNRLZWHSZ-HNENSFHCSA-N 447.760 4.799 0 50 IJAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(C)o2)CC1 299789700 ACGBLLYACRXEQQ-MUUNZHRXSA-N 447.623 4.955 0 50 IJAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)C[C@@H]2CCO[C@@H](C(C)C)C2)c1 782025599 NPHQALOVHJYONF-NQHRYMMQSA-N 425.569 4.599 0 50 IJAA CCOC1C[C@@H]2CC[C@H](C1)N2C(=O)c1nn(-c2c(Cl)cc(Cl)cc2Cl)cc1O 1875252129 GYNZSDPQTPTJAK-FUNVUKJBSA-N 444.746 4.710 0 50 IJAA Cc1cn2c(=O)cc(COC(=O)[C@H](Cc3ccccc3)c3ccc(Cl)cc3)nc2s1 1875362359 BKGSRAUOMSBRFK-HXUWFJFHSA-N 438.936 4.788 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 866523 KXKLLPGYCJYKGF-WBMJQRKESA-N 436.415 4.586 0 50 IJAA COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2 1060945 NMBWRHFMZVUQLX-UHFFFAOYSA-N 435.549 4.734 0 50 IJAA O=C(COc1ccccc1)Nc1cc2ccccc2cc1NC(=O)COc1ccccc1 1141992 RXPPLBHLOIKCAJ-UHFFFAOYSA-N 426.472 4.875 0 50 IJAA CCOc1cc(C=O)cc(I)c1OCCOc1ccc(Cl)cc1 2874789 WQAXNMQBOMKFPB-UHFFFAOYSA-N 446.668 4.614 0 50 IJAA CCOC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC(C)C)c1C 8454522 HNGXAWFRBAIPND-UHFFFAOYSA-N 433.570 4.953 0 50 IJAA CC(C)(C)C1CCC(NC(=O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1 13323486 MUAPSDSRHRAIEJ-UHFFFAOYSA-N 426.432 4.837 0 50 IJAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cnn3c(-c4cccs4)ccnc23)c1C 13959910 JTZXCEXSQIPVNV-UHFFFAOYSA-N 442.548 4.880 0 50 IJAA CCN1C(=O)N(CCC(C)C)C2(CCN(CC(c3ccccc3)c3ccccc3)CC2)C1=O 14742110 GQVZRWZDKCCOGZ-UHFFFAOYSA-N 447.623 4.983 0 50 IJAA COCc1c(C(=O)N(C)Cc2ccsc2)c(=O)cc(C)n1CCc1cccc(Cl)c1 14951519 KTTBULRRHUANRD-UHFFFAOYSA-N 444.984 4.533 0 50 IJAA Cc1ccc(OCc2nc(CC(=O)N3CCCN(C)c4ccc(F)cc43)cs2)cc1 170636558 MIDQWWPKQLWQOY-UHFFFAOYSA-N 425.529 4.585 0 50 IJAA O=C(O)C[C@H]1c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)Oc2nc3sccn3c21 218047809 NHIGFBHDVMLRAI-AWEZNQCLSA-N 446.440 4.587 0 50 IJAA biogenic Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(Cc1c(C)[nH]c3ccccc13)C2 299778198 FXMFFFUIEYEADQ-UHFFFAOYSA-N 444.604 4.658 0 50 IJAA Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)NCCCC(=O)N1CCc2ccccc21 1477501995 TXWCULVXTQGDDB-UHFFFAOYSA-N 435.612 4.812 0 50 IJAA O=C(NCCCc1ccc(Cl)cc1Cl)c1cnc2c(cnn2Cc2cccnc2)c1 1875261597 VNIUGBJQGORDEA-UHFFFAOYSA-N 440.334 4.544 0 50 IJAA Cc1nc2ccc(-c3nc(CC(C)(C)C)nn3-c3ccc(C)c(Br)c3)cn2n1 1875349370 VAAVGDCNTZWMTB-UHFFFAOYSA-N 439.361 4.945 0 50 IJAA CNC(=O)c1cccc(NC(=O)c2cc3ccccc3n2CCOc2ccccc2Cl)c1 1875390349 QVGDJPXXAGEXCA-UHFFFAOYSA-N 447.922 4.986 0 50 IJAA COc1ccc2c(c1)c(CC(=O)Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 784164 SEHSRKGPFXSUDP-UHFFFAOYSA-N 433.895 4.876 0 50 IJAA biogenic,in-vitro CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2Br)c1 1066023 RYZFQSBPLXBRQN-UHFFFAOYSA-N 440.750 4.578 0 50 IJAA CCc1nnc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)s1 1073682 GXMXUATZQQPYQM-UHFFFAOYSA-N 440.326 4.726 0 50 IJAA O=C(NCc1cccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 8400465 QEHUTJISNCCAGU-NVXWUHKLSA-N 435.837 4.522 0 50 IJAA O=C(c1csc(-c2cccs2)n1)N1CCC[C@@](CO)(Cc2cccc(Cl)c2)C1 12029283 DLDRRTJMEUDZII-OAQYLSRUSA-N 432.998 4.982 0 50 IJAA O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(CN2CCCCC2)[nH]c1=O 12331223 SHVWVJINLSWWDC-HSZRJFAPSA-N 435.955 4.534 0 50 IJAA COc1cc([C@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccc(F)cc1 12419402 WZJRHQNJYALSNE-LJQANCHMSA-N 445.446 4.696 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2nc3ccccc3[nH]2)C1 12433843 XGMVDWPIMWACKL-MRXNPFEDSA-N 426.948 4.856 0 50 IJAA COCc1ccc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)o1 12588759 CMKOERGYWDEYDP-XMMPIXPASA-N 426.601 4.628 0 50 IJAA Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)COc1c(C)cccc1C 12628702 WDETYSALUOERRW-UHFFFAOYSA-N 432.476 4.580 0 50 IJAA CCn1c(SCCOc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 13944978 NAOMSYJGNHFDEO-HNNXBMFYSA-N 430.961 4.614 0 50 IJAA Cc1ccc(C)c(-n2cc(CN3CCC(CN4CCCC4=O)CC3)c(-c3ccccc3)n2)c1 15067653 YBTMZNSUVJJHJJ-UHFFFAOYSA-N 442.607 4.991 0 50 IJAA COc1cccc([C@H]2NC(=O)NC3=Nc4ccccc4NC(c4ccccc4)=C32)c1OC 22184840 UOQBSWIPSQKHQN-JOCHJYFZSA-N 426.476 4.625 0 50 IJAA COc1ccccc1-c1ncc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)cn1 55358300 NLPADQCMHABLJU-GOSISDBHSA-N 431.565 4.521 0 50 IJAA COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)Cc4ccccc4)nn32)cc1 100901993 WLIKXXNVVWSVCA-HSZRJFAPSA-N 437.503 4.524 0 50 IJAA O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N1CCC(C(=O)N2CCCCCC2)CC1 170601854 HAKSHBZEMGEVKP-UHFFFAOYSA-N 446.016 4.647 0 50 IJAA O=C(c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12)N1CC(n2cncn2)C1 732829611 CSNYZRYMNGMPSO-UHFFFAOYSA-N 431.499 4.857 0 50 IJAA C=CC(=O)NCc1ccc(C(=O)N[C@@H](C)c2ccc(OCc3ccccc3)c(OC)c2)cc1 919985912 OVIAQWXVXUDIPB-IBGZPJMESA-N 444.531 4.567 0 50 IJAA COc1cc(/C=C/C(N)=O)cc(Br)c1OCc1c(Cl)cccc1Cl 1772491510 XVOCJQLVHXYDPZ-AATRIKPKSA-N 431.113 4.842 0 50 IJAA CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1179022 GNLOBPAJLQDKFR-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccccc3Br)cc12 1824814 CNVVUTFNFMWDSU-UHFFFAOYSA-N 433.254 4.526 0 50 IJAA biogenic O=C(Cn1cnc2cc(Cl)ccc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4542343 HSFZETCYHZCCHU-UHFFFAOYSA-N 449.738 4.726 0 50 IJAA O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1 9427927 DPNUACCJJZGHLD-UHFFFAOYSA-N 439.265 4.652 0 50 IJAA O=C(c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 9435827 RHFRBUNEFCHCGM-VQTJNVASSA-N 444.432 4.881 0 50 IJAA CSc1ncc(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cn1 11839038 APQYUAMHOBWYDO-SFHVURJKSA-N 438.563 4.604 0 50 IJAA COC(=O)Cc1c(C)c2c(OC(=O)c3ccc(Cl)cc3Cl)cc(C)cc2oc1=O 11867588 FZIIGEWLXZHNJH-UHFFFAOYSA-N 435.259 4.651 0 50 IJAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc5ccccc45)CC[C@@H]32)cc1 12099619 XOSJDWACYNUGQJ-GJZUVCINSA-N 442.559 4.544 0 50 IJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N(C)C)C(=O)CCc1ccc(C)cc1 14878938 RKGWEFHAVMVTBC-UHFFFAOYSA-N 439.987 4.870 0 50 IJAA Fc1ccccc1-n1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cn1 14958118 UELXLJLQXNZWKK-DEOSSOPVSA-N 440.607 4.647 0 50 IJAA COc1ccc(OC)c(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)c1 17094650 LDMIVUJGPGRIJB-UHFFFAOYSA-N 425.938 4.799 0 50 IJAA COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)c1 25783772 NUBVZFVZMMLZCC-RPWUZVMVSA-N 426.451 4.639 0 50 IJAA COC(=O)c1ccc(N2CCN(Cc3nc(-c4cccc5ccccc45)oc3C)CC2)cc1 55384979 BBQHIVSEMCBGFL-UHFFFAOYSA-N 441.531 4.912 0 50 IJAA COc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)N4c5ccccc5C[C@H]4C)c3N2)cc1 239433587 YBQJYUOUXMXGEI-RFVSGWPVSA-N 438.478 4.846 0 50 IJAA Cc1ccc(-c2ocnc2C(=O)N2CCC[C@@H](NC(=O)c3ccc4ccccc4c3)C2)cc1 446640736 YUDPYCMOVLNSAM-HSZRJFAPSA-N 439.515 4.838 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)/C(=C\c1ccccc1)c1ccccc1 1133920 JKIAVJVDBWAXLC-CLCOLTQESA-N 432.545 4.650 0 50 IJAA Cn1nc(C(F)(F)F)cc1-c1nc2c3c4c(sc3ncn2n1)C[C@H](C(C)(C)C)CC4 2787421 OPAFRBBHCUEQMZ-SNVBAGLBSA-N 434.491 4.909 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(N(C)C)c2)cc1 3146187 CRDKUCVCVRFPAD-UHFFFAOYSA-N 433.537 4.549 0 50 IJAA O=C(Cn1nc2ccccc2n1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 11933811 STCPSBGOTYGDDJ-RUZDIDTESA-N 441.922 4.740 0 50 IJAA Cc1c([C@@H](C)NCc2ccc(N3CCNC3=O)cc2)cnn1-c1cccc2ccccc12 12022641 OQCMKPXRPXJSQI-GOSISDBHSA-N 425.536 4.714 0 50 IJAA CN(C[C@@H]1CCCCO1)C1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 12162052 BYBHGMPBFUYVLJ-SANMLTNESA-N 435.612 4.728 0 50 IJAA O=C(Nc1cc(CNC2CCCCCCC2)cc(C(=O)N2CCCC2)c1)c1ccccn1 12333430 PMAJFGONUGFDOW-UHFFFAOYSA-N 434.584 4.772 0 50 IJAA CCn1nc(CC(C)C)cc1C(=O)N(C)CC1CCN(CCc2ccc(Cl)cc2)CC1 12457620 PLNBXPMKOALAAO-UHFFFAOYSA-N 445.051 4.782 0 50 IJAA COC(=O)c1c(NC(=O)c2cccc(OCn3cc(Cl)cn3)c2)sc2c1CCCC2 20606954 UONYBIVNWSVWMG-UHFFFAOYSA-N 445.928 4.552 0 50 IJAA Cc1noc(C)c1COc1ccc(C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)cc1 20616317 JXBXUVOAECNXMS-UHFFFAOYSA-N 434.471 4.815 0 50 IJAA COc1cc(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc2c1OCO2 20906625 PNHVSZYFJPSUOP-LJQANCHMSA-N 435.499 4.708 0 50 IJAA COc1ccc(S(=O)(=O)Nc2c(C)cnc3c(OC)cccc23)c(Cl)c1Cl 225398665 VDKSWSOUXIGXFX-UHFFFAOYSA-N 427.309 4.668 0 50 IJAA COc1cccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)c1OC 263586506 VCDAGMUHMLASJP-KRWDZBQOSA-N 438.863 4.735 0 50 IJAA biogenic O=C1C[C@H](c2ccc3nccnc3c2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263588099 PBLGLUPCAIVVOC-QGZVFWFLSA-N 438.414 4.983 0 50 IJAA COc1cc2c(cc1C(=S)N1CCOCC1)[C@@H](C)CC(C)(C)N2C(=O)c1ccccc1 1848442829 KVPGCXYTTXVDOD-KRWDZBQOSA-N 438.593 4.636 0 50 IJAA CCNC(=O)N1CCc2ccc(NCc3cc(Br)cc4cccnc34)cc21 2325821735 XPYRBALCMOZYQB-UHFFFAOYSA-N 425.330 4.701 0 50 IJAA O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 538337 GZKLJWGUPQBVJQ-UHFFFAOYSA-N 440.950 4.628 0 50 IJAA world COc1cccc(CCC(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c1 11705247 XVHNIKKQQOZCEL-FQEVSTJZSA-N 442.987 4.616 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2ccc(C3CCCCC3)s2)CC1)[C@H]1CCOC1 11999243 WCSJRBBZNWNCNH-IBGZPJMESA-N 442.629 4.804 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)CCc2ccco2)CC1 12299294 OREWMRGPEYHAKH-UHFFFAOYSA-N 437.458 4.646 0 50 IJAA CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1 14958201 VYZZCIMXMREIOD-SVBPBHIXSA-N 436.571 4.624 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 16447529 YNYTYTWATHHLDM-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 136526514 LJFLXWUVAAVKBK-CWLKWCNXSA-N 427.522 4.666 0 50 IJAA Cc1ccc(NC(=O)CS[C@H](C)C(=O)Nc2ccccc2-c2ncc3n2CCCC3)cc1 408515595 AYYNNQQAQODBDI-GOSISDBHSA-N 448.592 4.894 0 50 IJAA C[C@H]1c2nncn2CCN1C(=O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12 1875263040 WYPJBZRKHXAFLU-SFHVURJKSA-N 434.503 4.501 0 50 IJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3n2)cc1 2769721 YTMNZFUCZXUMQZ-UHFFFAOYSA-N 447.489 4.605 0 50 IJAA O=S(=O)(N[C@@H]1CCCC[C@H]1Sc1nnc(Nc2ccccc2)s1)c1ccccc1 2843319 CZEVQCGNCVAXCB-QZTJIDSGSA-N 446.623 4.664 0 50 IJAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 6296156 YCNQMDNAXWFROW-IBGZPJMESA-N 438.549 4.819 0 50 IJAA COc1cc(CN(C)C[C@@H]2CCCN(CCc3ccccc3F)C2)cc(Cl)c1OC 55099209 WNEILMVLUGZDDP-SFHVURJKSA-N 434.983 4.883 0 50 IJAA O[C@H]1c2ccccc2OC[C@@H]1Sc1nnc(COc2ccccc2F)n1-c1ccccc1 170612993 XEBOPZNSBCMXQV-GMAHTHKFSA-N 449.507 4.572 0 50 IJAA C[C@@H]1CN(C(=O)Nc2cnn(-c3cccc(C(F)(F)F)c3)c2)C[C@@H](c2ccccc2)O1 170638258 IOALYDHLWDOGPW-QRWLVFNGSA-N 430.430 4.885 0 50 IJAA O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239165206 NROVJZZKBKVOJN-QXMOZHRRSA-N 435.479 4.617 0 50 IJAA O=C(c1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)[C@@H]2CCCc3c2[nH]c2ccccc32)C1 299802425 ZRYNILSOCBHGFJ-XRODADMRSA-N 441.575 4.741 0 50 IJAA C[C@]12Cc3cnc4c5cccnc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O 334162479 VDSIEYXGIAUGSQ-CRSZCOISSA-N 430.596 4.986 0 50 IJAA Cc1onc(C(=O)N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)c1CO 885939184 UNDALNUFNXRDII-PSGYKRIZSA-N 428.960 4.785 0 50 IJAA CCCCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 1776004396 RBKWYIDDDSOQBI-UHFFFAOYSA-N 437.005 4.647 0 50 IJAA Cn1c(=O)c(CNC(=O)[C@H](Cc2ccccc2)c2ccc(Cl)cc2)cc2ccccc21 2325873610 MYKLNUPZMBRFJQ-HSZRJFAPSA-N 430.935 4.835 0 50 IJAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1 724668 QDJLAHYRMRTLBP-LLVKDONJSA-N 437.359 4.804 0 50 IJAA COc1ccc(-c2csc(NC(=O)c3cccnc3)c2C(=O)OC(C)C)cc1OC 1054361 ZWTUJBAJXWCGCS-UHFFFAOYSA-N 426.494 4.645 0 50 IJAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1 1181280 AQWYIXYGJTWAGV-LFYBBSHMSA-N 425.897 4.712 0 50 IJAA aggregator O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1NCCCn1ccnc1 6250834 BPBOCWAIBJTVPC-UHFFFAOYSA-N 442.928 4.527 0 50 IJAA CCc1nc(C)c(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)[nH]1 12317470 LKVRYXSFVFMXAS-VWLOTQADSA-N 430.552 4.927 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12387342 QJAJMZBAUJKBPZ-FQEVSTJZSA-N 434.446 4.921 0 50 IJAA Cc1ccc(C(=O)NC(NCCc2c[nH]c3ccccc23)(C(F)(F)F)C(F)(F)F)cc1 12447617 VCNNXNYAMBPIOT-UHFFFAOYSA-N 443.391 4.859 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3[nH]c4ccccc4c3C)CC2)c1 12581733 KWBPUPJUTJXLFZ-UHFFFAOYSA-N 447.579 4.764 0 50 IJAA O=C(c1cc(COc2cccc3cccnc23)on1)N1CCC[C@H](OCc2ccccc2)C1 14964349 ZVDJPFJKRVZLGB-NRFANRHFSA-N 443.503 4.623 0 50 IJAA C[C@@H](CNC(=O)c1ccoc1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 14973634 UPXWCWYWLFUGEB-IBGZPJMESA-N 429.520 4.657 0 50 IJAA Cc1nn(C)c(Cl)c1CN(C)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 15072839 HHSNDCBPNGIBMZ-GOSISDBHSA-N 442.957 4.787 0 50 IJAA COc1ccc2nc(Nc3nc(=O)cc(CSc4ccc(Cl)cc4)[nH]3)nc(C)c2c1 16945143 WBEJLEQBIGKWIQ-UHFFFAOYSA-N 439.928 4.719 0 50 IJAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(C(=O)[C@@H]2CCCCO2)CC1 19228686 CFPLWTHOHFZBCK-DEOSSOPVSA-N 431.536 4.581 0 50 IJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1OC 19913041 UJBSPNJCXQOSFO-LAUBAEHRSA-N 431.330 4.992 0 50 IJAA CSc1ccc2cc(CNCc3ccccc3F)c(N3CCC[C@H](CO)C3)nc2c1 20205656 PWDCBZDSFFSUKL-KRWDZBQOSA-N 425.573 4.594 0 50 IJAA COc1cc(OC)cc(C2=NN(C(C)=O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170615335 AVEBZGUGDVRWIS-FQEVSTJZSA-N 439.899 4.612 0 50 IJAA Cc1cc([C@H](NC(=O)[C@@H]2CC(=O)N[C@H]3CCCC[C@H]32)c2ccccc2Cl)ccc1F 1361265121 FDTLCWIYRXPIMQ-WKABAGCOSA-N 428.935 4.688 0 50 IJAA COc1ccc(-c2nc(-c3c[nH]c4cc(OC)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1772491538 OMSKBMTZBHDLBA-UHFFFAOYSA-N 443.459 4.876 0 50 IJAA FC(F)(F)c1ccccc1-c1cnc([C@@H]2CCCN2Cc2nnc3n2CCCCC3)[nH]1 1875261365 GSXCXBFPTWDFCX-SFHVURJKSA-N 430.478 4.751 0 50 IJAA C[C@@H]1c2ccc(F)cc2CCN1C(=O)c1ccnc(N2CCC[C@@H](Cc3cccnc3)C2)c1 1875356212 KTASPNDJRFXWTE-CTNGQTDRSA-N 444.554 4.834 0 50 IJAA CCc1ccc(OCC(=O)Nc2ccccc2NC(=O)COc2ccc(CC)cc2)cc1 675194 ANKQVYBYWDIICM-UHFFFAOYSA-N 432.520 4.846 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)cc1 882033 ARADWWFCWPWHMH-UHFFFAOYSA-N 433.489 4.639 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)n2)cc1OC 1157510 VKQVUBWILNPGOY-UHFFFAOYSA-N 447.969 4.916 0 50 IJAA COC(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 4773718 BOCZYIUKFAQNLG-DSJWGCTQSA-N 425.500 4.717 0 50 IJAA in-vitro COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@@H]4C)c3C)C2)cc(OC)c1OC 9559809 GYNIGXQVEMIMCO-ZUEVXXBESA-N 441.524 4.607 0 50 IJAA O=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)c1ccoc1 14880983 WVDJDOCXWYGULH-UHFFFAOYSA-N 438.940 4.795 0 50 IJAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(C)c3)C2)c1 170615199 CWLYWHIVUNVCAX-XMMPIXPASA-N 436.533 4.552 0 50 IJAA O=C(N[C@@H]1CCCC[C@@H]1n1cccn1)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325739207 NQGLXZXLBFKARF-CTNGQTDRSA-N 427.508 4.877 0 50 IJAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)[C@H](O)Cc1ccccc1 2325825553 UWPLLXMYLCRECR-FYYLOGMGSA-N 442.342 4.738 0 50 IJAA COc1ccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2ccc(OC)cc2)(C4)C3)cc1 9374600 GGGAYAKNRQEVBU-UHFFFAOYSA-N 434.536 4.868 0 50 IJAA O=C(c1cccs1)N(Cc1ccc(OCCN2CCCCC2)cc1)Cc1ccccn1 12150388 BGPFJDLKCCMXNW-UHFFFAOYSA-N 435.593 4.850 0 50 IJAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1 12439734 SUGQUTAFFVPANW-FPVCCHAOSA-N 430.552 4.560 0 50 IJAA Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2)cc1 135915290 JTHVOPJIVUSOQE-YKSBVNFPSA-N 426.582 4.837 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2noc3ccc(C(F)(F)F)cc23)c(Br)c1 328594163 VUPFJBPMIQGGOX-UHFFFAOYSA-N 435.221 4.718 0 50 IJAA Cc1cc(C)cc(OCc2noc(CN3CCC4(CC3)C[C@@H]4c3nnc(C(C)C)o3)n2)c1 1875264354 YAGCOCIOECVXGK-LJQANCHMSA-N 437.544 4.542 0 50 IJAA COc1ccc(CCNC(=O)c2ccc(-c3csc(C)n3)cc2)cc1Br 1875358208 NBUGNWMNPLKKMR-UHFFFAOYSA-N 431.355 4.862 0 50 IJAA CCCN1C(=O)[C@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 1064841 ULWWRMQZZNTGKX-YUNKPMOVSA-N 436.733 4.566 0 50 IJAA Cc1sc2nc(SCC(=O)N3CCCC[C@@H]3C)n(-c3ccccc3)c(=O)c2c1C 1145852 ADKNSEJXUNOYOO-AWEZNQCLSA-N 427.595 4.557 0 50 IJAA Cc1cccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 1174258 MKCMFUFLHMPMHZ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)N2C(=O)CCSC2=N1 2278096 QLPQXEOCWYHJFP-HXUWFJFHSA-N 426.925 4.734 0 50 IJAA COC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc2c1CCCCC2 2735578 FCBUNRVXXRIYMO-UHFFFAOYSA-N 433.427 4.514 0 50 IJAA O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(COc2ccc(F)cc2F)o1 2796287 FODOPZOYAUZMSQ-UHFFFAOYSA-N 427.382 4.773 0 50 IJAA CC(C)c1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1 9211239 ZTUFCFDSXLGLIO-UHFFFAOYSA-N 432.572 4.531 0 50 IJAA CC(C)c1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1 11789227 BRFQLBYHWIJTPE-REWPJTCUSA-N 434.609 4.700 0 50 IJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2ccc(NC(C)=O)cc2)CC1 12583664 FZQLEUZGJHKHTP-UHFFFAOYSA-N 428.960 4.686 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC[C@@H]1CCn1cccn1 12715056 NIWIBCLDRHIBOI-MRXNPFEDSA-N 428.920 4.673 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1 12835630 DEDAXGGLYIRKQE-UHFFFAOYSA-N 433.556 4.805 0 50 IJAA O=C(NC[C@H]1CCC2(CCN(Cc3ccc(-c4ccccc4)cc3)CC2)O1)c1ccco1 14880853 OCDMKSZVMQEGGB-XMMPIXPASA-N 430.548 4.890 0 50 IJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2cccs2)CC1 14959987 SOXHEYGHOKGROX-VWLOTQADSA-N 440.632 4.884 0 50 IJAA COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cccc3cnccc23)no1 14962320 LFPNTPMFOPGQHH-UHFFFAOYSA-N 437.883 4.736 0 50 IJAA CCCn1cc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)c(C)n1 14967954 YKLXTPCBTYUMNT-RUZDIDTESA-N 442.623 4.634 0 50 IJAA COc1cc(C(=O)N2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)ccc1C 15073616 KMFCZEGGLBRDQW-QGZVFWFLSA-N 444.959 4.937 0 50 IJAA CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)NC1CCCC1 17098101 IAIOGLRHVGIZAP-ZWKOTPCHSA-N 432.586 4.677 0 50 IJAA CCN(Cc1cccn1-c1cccnc1)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 19229555 IOCOPZOLONQLDT-DEOSSOPVSA-N 432.612 4.658 0 50 IJAA c1ccc(OCc2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 23374792 FVSOMBDNJIKHPC-UHFFFAOYSA-N 440.547 4.556 0 50 IJAA Cc1cccc(-c2cnc([C@@H]3CCCN3C(=O)[C@H]3C[C@@H]3c3ccc4c(c3)OCCO4)[nH]2)c1 461061686 OGZXEZHNOREKPU-URVUXULASA-N 429.520 4.624 0 50 IJAA COc1ccc2cc(S(=O)(=O)N3CCN=C3Cc3cccc4ccccc34)ccc2c1 1875345853 KLDKSOFHFGGINB-UHFFFAOYSA-N 430.529 4.647 0 50 IJAA Cc1cocc1C(=O)NC[C@@H](NC(=O)c1cncc2[nH]ccc12)c1ccc2ccccc2c1 1875361249 QZXFPSZCGYLVBM-HSZRJFAPSA-N 438.487 4.519 0 50 IJAA COc1ccccc1/C=C/C(=O)N(CCCn1ccnc1)Cc1c(F)cccc1Cl 2325724080 DCOGKAUTMAHNLK-ZHACJKMWSA-N 427.907 4.817 0 50 IJAA CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C 1160006 MMNZYSSLIPWUHG-UHFFFAOYSA-N 425.579 4.794 0 50 IJAA CCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1161719 ZAEUHNIQHWJCIO-UHFFFAOYSA-N 434.989 4.865 0 50 IJAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc(Cl)c1O 2745950 BKLQMZBFKJKPDD-SFHVURJKSA-N 430.917 4.911 0 50 IJAA C[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)[C@@H]1CCCO1 2769803 DBZDBCXMXFABBN-QKKBWIMNSA-N 425.326 4.962 0 50 IJAA COc1ccc(CCC(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3F)C2)cc1OC 11911977 KWSREOSIUSCFSE-SFHVURJKSA-N 437.515 4.572 0 50 IJAA Cc1ccc(F)cc1CNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12432531 HPBJYWXECZCZFA-UHFFFAOYSA-N 433.527 4.503 0 50 IJAA O=C(NC[C@H]1CCCN(Cc2cccc3nonc23)C1)c1ccc(-c2ccccc2)cc1 12705325 IUNCIYOOSRBISK-LJQANCHMSA-N 426.520 4.532 0 50 IJAA Cc1c(NC(=O)c2cccc(NN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cccc1C(F)(F)F 170610347 XSEBKHOZVJDHSR-CALCHBBNSA-N 443.425 4.544 0 50 IJAA C[C@H](Sc1nnc([C@H](C)Oc2ccc(F)cc2)o1)C(=O)N1c2ccccc2C[C@H]1C 251722363 JYZDKWBDHJAOHG-ILXRZTDVSA-N 427.501 4.807 0 50 IJAA Cc1ccc([S@](=O)(O)=Nc2nc3ccccc3nc2-[n+]2ccn(CCC(C)C)c2)cc1 334157008 PPTRFFFOCKTEGG-UHFFFAOYSA-O 436.561 4.694 0 50 IJAA Cc1ccc2c(C)c(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)oc2c1 334163028 URITVCCCYLDGIM-UHFFFAOYSA-N 426.538 4.785 0 50 IJAA CC(=O)c1cc(S(=O)(=O)N(C)[C@@H](C)c2cc3ccccc3o2)ccc1Br 775691040 ZTEIGFNXVPEQQG-LBPRGKRZSA-N 436.327 4.780 0 50 IJAA CCOc1ccccc1NC(=O)Cn1cnc2scc(-c3ccc(CC)cc3)c2c1=O 959711 LVRHBBJCMYKYGD-UHFFFAOYSA-N 433.533 4.725 0 50 IJAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1ccc(F)cc1 1115240 CFDRDQYPNRWWAQ-GMAHTHKFSA-N 427.504 4.955 0 50 IJAA biogenic COc1cc(C=O)cc(I)c1OCCCOc1ccc(Cl)cc1 2873854 MHHWBIWFNLYLRX-UHFFFAOYSA-N 446.668 4.614 0 50 IJAA O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(c2ccncc2)CC1 11821840 WUHRBNYQSDVHPG-UHFFFAOYSA-N 431.414 4.687 0 50 IJAA in-vitro COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc(Cl)c3)C2)c(OC)c1 12459605 QXRQPFZHLNKABJ-SFHVURJKSA-N 430.976 4.666 0 50 IJAA Cn1nc(C2CC2)c2c(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)cc(C3CC3)nc21 13960954 QALDDRAHNYWZPW-UHFFFAOYSA-N 446.942 4.874 0 50 IJAA Cn1nc(C(F)(F)F)cc1[C@H]1CCCCCN1C(=O)c1cc(-c2ccccc2F)no1 19288806 IMUIRJXEFQTXLU-MRXNPFEDSA-N 436.409 4.991 0 50 IJAA CC(=O)N1CC2=C(C1=O)[C@@H](c1cc(F)c(F)c(F)c1)c1cn(C(C)C)c3cccc(c13)N2 263586976 AOMMXXROKQJOSY-FQEVSTJZSA-N 439.437 4.840 0 50 IJAA CSc1ccc2cc(CNC[C@H]3CCCO3)c(N(C)Cc3csc(C)n3)nc2c1 299797578 NGVNPGOSAVYIJR-LJQANCHMSA-N 428.627 4.627 0 50 IJAA O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)c1ccc2nc(-c3ccccc3)oc2c1 474778806 BUNPCNBOPHVYLH-NRFANRHFSA-N 427.460 4.865 0 50 IJAA O=C(Nc1ccc(OCCn2ccnc2)cc1)c1ccccc1OCc1ccc(F)cc1 2325723658 JXCCVWCVUMWXQZ-UHFFFAOYSA-N 431.467 4.933 0 50 IJAA CC(C)c1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)cc2)cc1 653402 CZNSKCQIFSPDNZ-QFIPXVFZSA-N 438.421 4.810 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 909661 BZNCCGSLTMEFKC-UHFFFAOYSA-N 439.899 4.909 0 50 IJAA CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)cc1 1050105 YOQBYQAUNLBSEQ-UHFFFAOYSA-N 434.311 4.580 0 50 IJAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NC[C@@H]2CCCO2)o1 1052780 YGQIJDICXBIULM-INIZCTEOSA-N 432.929 4.727 0 50 IJAA O=C(Cc1ccccc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 1068725 RVTSFUILHLNXRR-UHFFFAOYSA-N 439.968 4.545 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(Oc2ccccc2)c1 1158532 GLBISADRAKTBSU-UHFFFAOYSA-N 448.500 4.803 0 50 IJAA Cc1cccc(NC(=O)CSc2nnc([C@H](O)c3ccccc3)n2-c2ccccc2)c1C 1437206 BHZCURSSFGHQPU-HSZRJFAPSA-N 444.560 4.697 0 50 IJAA CCc1c(C)sc(NC(=S)Nc2cc(OC)c(Cl)cc2OC)c1C(=O)OC 2857513 QTICDKWXUUYSPE-UHFFFAOYSA-N 428.963 4.885 0 50 IJAA C[C@H](CNC(=O)c1ccco1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 11790730 TVPCXNSEAAALDG-LJQANCHMSA-N 429.520 4.657 0 50 IJAA COc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c(F)c1 12590278 LLRWYDONVWBQIT-UHFFFAOYSA-N 442.922 4.774 0 50 IJAA Cn1cc(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2c(F)cccc2Cl)cn1 12837021 YCSCGTMNFKSUEM-XMMPIXPASA-N 436.918 4.801 0 50 IJAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@H](NCc1cc3ccccc3s1)C2 14749571 XJFILFXPZBIVIT-IBGZPJMESA-N 448.592 4.630 0 50 IJAA O=C(Nc1ccc(F)cc1)[C@@H]1[C@H](C(=O)O)ON(c2ccccc2)[C@H]1c1ccc(Cl)cc1 15024623 QIFMAUWREVQIHK-PCCBWWKXSA-N 440.858 4.680 0 50 IJAA COc1cc(CNCC(C)C)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 16448822 GJNYHHWWZSESDP-UHFFFAOYSA-N 435.362 4.529 0 50 IJAA CC(C)NC(=O)Cc1ccc(NC(=O)c2cc(Cl)cc(Br)c2F)cc1 225506544 RJRXTYCYLYQKCH-UHFFFAOYSA-N 427.701 4.561 0 50 IJAA C[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@H]1CCCCO1 1875257441 YZSVYRARHLPUCU-SPLOXXLWSA-N 440.341 4.747 0 50 IJAA CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1cc(C2CC2)nc(C(F)(F)F)c1 1875330510 RCMXEFTUFLJBAB-AWEZNQCLSA-N 441.494 4.697 0 50 IJAA CN1C[C@@]2(CCCN(C(=O)C3(c4ccc(Cl)c(Cl)c4)CCCC3)CC2)OC1=O 2100483042 NSDULISFTFZYFR-FQEVSTJZSA-N 425.356 4.639 0 50 IJAA Cc1ccc(N2CCc3c(cccc3NC3CCN(Cc4cccc(F)c4)CC3)C2)nn1 2325726474 FVLBYWZUQBXSTH-UHFFFAOYSA-N 431.559 4.563 0 50 IJAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4C)n3C)n2)cc1 686731 DFWRLLXZWOSXPT-UHFFFAOYSA-N 435.578 4.953 0 50 IJAA CCOc1ccc(N2C(=O)C[C@@H](n3c(CCc4ccccc4)nc4ccccc43)C2=O)cc1 1109289 QAJZIVDGALEBQY-XMMPIXPASA-N 439.515 4.725 0 50 IJAA COc1ccc(CSc2nnc(SCC(=O)Nc3cc(C)ccc3OC)s2)cc1 1824495 UMEBGVYLDSMJNW-UHFFFAOYSA-N 447.607 4.887 0 50 IJAA CC(C)CC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3124801 URNIXAPWWFMOAK-MRXNPFEDSA-N 432.804 4.985 0 50 IJAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C(C)=O)c1C 3503880 NCEKMDWMBIOLRU-UHFFFAOYSA-N 434.564 4.776 0 50 IJAA Cc1nc(-c2ccc(C)c(N3CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)c2)no1 8600698 WJEGFGHVSCHBAM-UHFFFAOYSA-N 445.445 4.726 0 50 IJAA COc1ccc(-n2ccnc2CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 11663804 YLNYIRMTDWZBGB-NRFANRHFSA-N 433.552 4.763 0 50 IJAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NC1Cc2ccccc2C1 12282434 YDFKJAFQQABFBX-GDLZYMKVSA-N 438.571 4.609 0 50 IJAA COc1ccc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)cc1O 12710438 HBGOVGLKQAUXIJ-VWLOTQADSA-N 438.612 4.602 0 50 IJAA CC[C@H](Nc1ncnc2sc(C(=O)N(C)C3CCN(C)CC3)c(C)c12)c1cccs1 15004955 SWFPRIJWBWMVHR-INIZCTEOSA-N 443.642 4.791 0 50 IJAA Cc1cc2nc(S[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)nc(C)c2cc1C 100119862 XWBGROKLMHOACZ-IBGZPJMESA-N 425.941 4.941 0 50 IJAA CC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(C)=O 100748170 GXPZHEYBUXDVJB-STZQEDGTSA-N 427.294 4.628 0 50 IJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc3c2ccn3C)c2ccccc21 263586308 SMQIRDTZYWQTBV-NRFANRHFSA-N 446.551 4.745 0 50 IJAA biogenic Fc1cccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)c1 263619347 YGVVKOVOPAFTDW-KRWDZBQOSA-N 446.360 4.909 0 50 IJAA O=c1ccccn1Cc1ccc(-c2cccc(-c3ccc(CN4CCNCC4)s3)c2)cc1 1875323149 ZAWWTDVBWZRFQJ-UHFFFAOYSA-N 441.600 4.697 0 50 IJAA COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1Cc1ccc(O)c(OCc2ccccc2)c1 2325861115 GFCOEQBPFAEUEZ-QHCPKHFHSA-N 446.547 4.891 0 50 IJAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(C(=O)N[C@H](C)CCc2ccccc2)nc1 657442 JZMYKFGESTWECY-LEWJYISDSA-N 429.564 4.584 0 50 IJAA CCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1 1119603 AFMSZPUWTYZZHE-UHFFFAOYSA-N 431.359 4.848 0 50 IJAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(I)c1 1146539 PSPUQDOEVUSLHI-UHFFFAOYSA-N 441.228 4.747 0 50 IJAA Cc1cccc(NS(=O)(=O)c2ccc(Br)c(C(=O)Nc3ccccc3)c2)c1 2864785 GTCZDRDLODTFFU-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA COc1ccc([C@H]2CC(=O)Nc3ccc4ccccc4c32)c(I)c1O 2882842 NFDBSFYCIWIRHQ-CQSZACIVSA-N 445.256 4.633 0 50 IJAA CC[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C1 4177299 ONGSQTSYOTZFPL-JTQLQIEISA-N 427.353 4.686 0 50 IJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 11840807 ACFNMKYIKZEGPX-VQPAQMSKSA-N 448.632 4.882 0 50 IJAA O=C1CC[C@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2ccc3ccccc3c2)N1 11841632 QYLSOTDJQSCKRJ-FIPFOOKPSA-N 444.550 4.967 0 50 IJAA CO[C@@H](C(=O)N1CCC[C@@H](c2nc(SCc3ccccn3)ncc2C)C1)c1ccccc1 12098946 LXIGWATWWXQYGU-NFBKMPQASA-N 448.592 4.566 0 50 IJAA CN(CCc1ccccc1)C(=O)c1nc2sccn2c1CNCc1ccc(Cl)s1 12316220 JUPBNLLJWMCDPX-UHFFFAOYSA-N 445.013 4.715 0 50 IJAA Cc1c(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)c2cc(O)ccc2n1C 19606832 IRJGLYWQKJHXHI-SANMLTNESA-N 436.515 4.857 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3ccc(OC(F)(F)F)cc3)C2=C1O 888090130 DHOTYAFHQXZQBS-LJQANCHMSA-N 441.409 4.927 0 50 IJAA Cc1cc([C@H](NC(=O)[C@@H]2CC(=O)N[C@@H]3CCCC[C@H]32)c2ccccc2Cl)ccc1F 1361265120 FDTLCWIYRXPIMQ-RADBSXNGSA-N 428.935 4.688 0 50 IJAA O=C(N[C@@H](c1ccccc1)[C@@H]1CCCO1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325703696 NJIULTHAKWVCII-GMAHTHKFSA-N 440.503 4.812 0 50 IJAA O=C(NC[C@@H](NC(=O)c1cc(Cl)ncc1F)C1CCCC1)c1ccc(CC2CC2)s1 2325899407 CFZFKVVGUWXYRV-GOSISDBHSA-N 449.979 4.607 0 50 IJAA c1ccc([C@@H]2CN(Cc3cnc(N4CCCC4)s3)C[C@H](c3ccc4c(c3)OCO4)O2)cc1 2356148499 BBLBEYUKSHRWDF-BJKOFHAPSA-N 449.576 4.787 0 50 IJAA COc1ccccc1OCC(=O)NC[C@H]1CCCN(Cc2ccc(C3CCCC3)s2)C1 14950339 UUBWUOAYFRHAGM-LJQANCHMSA-N 442.625 4.822 0 50 IJAA COc1ccc(-c2nc(CN3CCN(c4ccccc4Cl)CC3)c(C)o2)c(OC)c1 20601348 VOEHMLMXVCQYOB-UHFFFAOYSA-N 427.932 4.643 0 50 IJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)CC(C)(C)C)CC1 23540887 ANSZDIFEMADGDQ-DEOSSOPVSA-N 442.623 4.586 0 50 IJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 165589320 RIPKCRCUFJSKKD-WQVMVKNYSA-N 442.552 4.707 0 50 IJAA O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239046595 FSYWRCOZSBSWLZ-QDXIBXLOSA-N 434.495 4.650 0 50 IJAA O=S(=O)(Nc1cccc(-c2cn[nH]c2)c1)c1cc(C(F)(F)F)ccc1Br 799123695 DADYGTBXUHFYRO-UHFFFAOYSA-N 446.248 4.659 0 50 IJAA CS(=O)(=O)c1ccc2nc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)sc2c1 953115 GVJNLAGFDFKMIX-XMHGGMMESA-N 434.542 4.879 0 50 IJAA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)CC(=O)N1 1467880 MBCYNCCRLXBQAH-XMMPIXPASA-N 441.527 4.929 0 50 IJAA Cc1cccc(Cn2cnc(NC(=O)c3cc(-c4cccnc4)nc4ccc(C)cc34)n2)c1 2867773 WAQDFYMIJZXZOA-UHFFFAOYSA-N 434.503 4.806 0 50 IJAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1 12205429 ZRATXDQLKVQWTP-NRFANRHFSA-N 444.531 4.942 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NC2(c3ccccc3)CC2)c1 12224910 NIKKQLMYQOPESZ-UHFFFAOYSA-N 434.580 4.900 0 50 IJAA COc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19638356 UYKPHAGTWYTKIT-DLBZAZTESA-N 443.521 4.594 0 50 IJAA COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1C 20999698 JYWVDMAFMBYGGQ-NRFANRHFSA-N 445.563 4.914 0 50 IJAA CCN(C(=O)CCc1nc(-c2ccncc2)no1)[C@@H](C)Cc1ccccc1C(F)(F)F 241409051 NEEVPIBZPUCINO-HNNXBMFYSA-N 432.446 4.563 0 50 IJAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)[C@@H](CC(C)C)N1Cc2ccccc2C1=O 334162249 QSOHFEMCGPOYOU-DNQXCXABSA-N 445.563 4.741 0 50 IJAA CSc1nc2ccc(N3C(=O)[C@H](c4cccc(Br)c4)N(C)C3=O)cc2s1 771804012 HDGQKLXBOPJKQD-HNNXBMFYSA-N 448.367 4.920 0 50 IJAA C[C@@H](c1ccccc1)N(C(=O)CC1(Cn2cnnn2)CCCCC1)[C@H]1CCOC(C)(C)C1 888103942 MMRFRZDMHSAVJN-UNMCSNQZSA-N 439.604 4.561 0 50 IJAA O=C(COc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)NCc1ccco1 1052035 NNWXTOOWKLLHKX-UHFFFAOYSA-N 432.501 4.956 0 50 IJAA Cc1ccsc1[C@H]1[C@H](Oc2ccc(Cl)cc2)C(=O)N1Cc1ccc2c(c1)OCO2 1422030 HEFRAVIBLFBWNT-UXHICEINSA-N 427.909 4.970 0 50 IJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc1 2251291 CFDNQXSJZDJKRD-BJKOFHAPSA-N 426.451 4.639 0 50 IJAA O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(Cc1cccc(-c3ccco3)c1)CC2 14880999 QZBFLKPSPVWUMV-DEOSSOPVSA-N 429.564 4.693 0 50 IJAA Cc1cc(C)n2nc(C(=O)N(Cc3ccncc3)Cc3ccc(OCC(C)C)cc3)cc2n1 14883817 PLRGNCNWGWPENP-UHFFFAOYSA-N 443.551 4.619 0 50 IJAA COc1ccc(/C=C/CN(C)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 14992356 MCNHJBJPPRFMLF-VOTSOKGWSA-N 428.989 4.915 0 50 IJAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccn(COc2ccc(Br)cc2)n1 19640001 AOCNMZFYKVTYDU-UHFFFAOYSA-N 444.373 4.628 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCC2 19642484 UEJWMNPFZLNAEQ-GJZGRUSLSA-N 444.940 4.748 0 50 IJAA Cc1cc([C@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)no1 21718685 FWZCWDSDNMGNJD-OAHLLOKOSA-N 447.442 4.750 0 50 IJAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cccc(F)c4C)CC3)nc(C)n2)cc1 67629893 TYBPTWUGXDZQAD-UHFFFAOYSA-N 434.519 4.639 0 50 IJAA O=c1ccc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2o1 96028220 DDPLCPVQSVYXOF-UHFFFAOYSA-N 433.335 4.691 0 50 IJAA O=C(Cc1c[nH]c2ccccc12)N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169753375 MFTUHQGUOAZWIC-LJQANCHMSA-N 433.943 4.539 0 50 IJAA COCCn1cc(CC(=O)N[C@@H](c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 253406717 JDYFPFCNMLKHOY-SANMLTNESA-N 438.531 4.612 0 50 IJAA COc1ccc(Cn2nc(C)c(CNc3cccc(-c4n[nH]c(C5CC5)n4)c3)c2C)cc1 463741719 NYQAFICLTOHNBX-UHFFFAOYSA-N 428.540 4.831 0 50 IJAA O=C(Cc1ccc(Cl)cn1)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 786077008 WXXOAIOPZJGRGA-UHFFFAOYSA-N 434.805 4.926 0 50 IJAA O=C(Nc1ccc2c(c1)COC2)[C@@H]1CC[C@H](n2cc(-c3ccc4cnccc4c3)nn2)C1 1875353099 JOAAMJFOIXKASK-JPYJTQIMSA-N 425.492 4.503 0 50 IJAA Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CCC3 986191 VUOJFICHAXPZCU-UHFFFAOYSA-N 447.585 4.975 0 50 IJAA S=C(Nc1ccc(Br)cc1)Nc1ccc(I)cc1 1021551 MVEIPMJXQFAWQS-UHFFFAOYSA-N 433.112 4.863 0 50 IJAA Cc1ccc(S(=O)(=O)N(Cc2nc(-c3cccc(C)c3)no2)C2CCCCC2)cc1 6811167 DUVMBADAJCHRAV-UHFFFAOYSA-N 425.554 4.877 0 50 IJAA O=C(NC[C@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)O1)c1ccccc1 11840583 WKOSZSPAHQXTJP-OAQYLSRUSA-N 432.486 4.649 0 50 IJAA Cc1ccsc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc3ccccc3o1)C2 12079864 FLOYPMKCCINNBO-UHFFFAOYSA-N 445.544 4.635 0 50 IJAA Cc1ccccc1CCN1CCC(CN(C(=O)c2ccc3[nH]nnc3c2)C2CCCC2)CC1 12316922 PGBADHFPPXVBOY-UHFFFAOYSA-N 445.611 4.606 0 50 IJAA COc1ccc(S(=O)(=O)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1 12370947 QYLGNMACBIJYPG-UHFFFAOYSA-N 426.277 4.957 0 50 IJAA C[C@@H](Cc1cccnc1)N1CCC(Oc2ccc(Cl)cc2C(=O)NC(C)(C)C)CC1 12432488 CJDBVGQVHBUBHT-KRWDZBQOSA-N 429.992 4.738 0 50 IJAA CCN(Cc1cnn(C)c1)Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 12453256 LILCVNXADODBFG-UHFFFAOYSA-N 433.531 4.751 0 50 IJAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)[C@@H]2CCCO2)C2CC2)c1 14982787 ZHPXLTXTVJWIOC-DEOSSOPVSA-N 446.547 4.897 0 50 IJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1ccc(F)cc1)CC3 19743634 GXMLFYNQWYSLFF-NRFANRHFSA-N 447.579 4.877 0 50 IJAA C[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 209590358 SFKYGYRKFMUHAD-YEHREXKJSA-N 432.516 4.688 0 50 IJAA Cc1nc(C[C@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)sc1C(=O)O 1772716000 HRVNDYKEJDLDHE-MRXNPFEDSA-N 448.544 4.963 0 50 IJAA CN1C(=O)C[C@H](C(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 1875257955 IYWMQZUTAVTQBE-OBTVHEKISA-N 437.543 4.636 0 50 IJAA O=C(CCNC(=O)c1ccc(F)cc1Cl)OCc1ccc(Oc2cccnc2)cc1 2325719754 QJGHZVMFIVYSSR-UHFFFAOYSA-N 428.847 4.530 0 50 IJAA O=C(Nc1ccc(Cl)cc1C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl 644219 MAATZQMBXJYFQN-ZDUSSCGKSA-N 427.715 4.808 0 50 IJAA O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccccc1I 9339672 TVQXOFKSEKQGDO-UHFFFAOYSA-N 449.269 4.970 0 50 IJAA CCCN(CC1CC1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11814417 YVAJBBBKWBZXGL-MUUNZHRXSA-N 444.575 4.551 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CCc2c(C)noc2C)C1 11838958 YGSITOJAGIVDEO-KRWDZBQOSA-N 447.963 4.544 0 50 IJAA O=C(CCc1cccnc1)NC[C@@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 12022448 SJXLVVHSZFCWEA-SFHVURJKSA-N 426.438 4.820 0 50 IJAA Cc1ccc2nc(CN3CCCC[C@H]3c3nccs3)nc(N3CCSCC3)c2c1 12079163 SJYRLKLQODEVNO-IBGZPJMESA-N 425.627 4.675 0 50 IJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)cc1 12430680 ZLSYQRMEDGRMAJ-NRFANRHFSA-N 434.471 4.789 0 50 IJAA COc1ccc(CCN(Cc2ccc(Oc3ncccn3)cc2)CC2CCN(C)CC2)cc1 12431803 HEMDTEGFGVFDMG-UHFFFAOYSA-N 446.595 4.664 0 50 IJAA COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C(C)=O)cc2)cc1 12655941 CXXBBGXBEAZVRY-JLPGSUDCSA-N 428.488 4.616 0 50 IJAA CC(=O)c1ccc(NC(=S)Nc2ccn(Cc3ccc(Br)cc3)n2)cc1 13519490 SJVFEGYXJDORDI-UHFFFAOYSA-N 429.343 4.705 0 50 IJAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCCC[C@@H]1c1ccccn1 14994950 LRGSEFSIAZZPHX-AOYPEHQESA-N 445.538 4.910 0 50 IJAA O=Cc1ccc(Oc2nc(Oc3ccc(C=O)cc3)nc(Oc3ccc(C=O)cc3)n2)cc1 36403243 YNLBSRHGIHAPAE-UHFFFAOYSA-N 441.399 4.686 0 50 IJAA COC(=O)NCCc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H](C)c2ccccc2)s1 225694078 AGSCNCQRSKNJQO-KRWDZBQOSA-N 444.578 4.603 0 50 IJAA OC[C@H](C1CC1)[C@@H](N[C@@H](c1ccccc1)c1ccccc1I)C1CC1 1875344888 QAWWKELHLXBQFG-HJNYFJLDSA-N 447.360 4.767 0 50 IJAA Cc1nc([C@@H](NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)[C@H](C)O)cs1 2325839190 LJPHBOOHDNIEJQ-PSLXWICFSA-N 437.540 4.910 0 50 IJAA O=C(c1ccc(COc2ccc(I)cc2)o1)N1CCc2ccccc21 679889 NARMTRYGNKFSNQ-UHFFFAOYSA-N 445.256 4.666 0 50 IJAA CCOC(=O)c1c(C)oc2ccc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)cc12 2316868 AIUOFOGOHDIYHU-UHFFFAOYSA-N 444.308 4.598 0 50 IJAA biogenic CCOc1ccccc1[C@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 2978187 BJBRWQXOFYGZEV-KRWDZBQOSA-N 445.342 4.925 0 50 IJAA Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 8454374 PYNJLWRXJQEMHX-IRXDYDNUSA-N 428.554 4.775 0 50 IJAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)n1 11868741 IDAZCNFWSWKQNY-NRFANRHFSA-N 441.510 4.797 0 50 IJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC1C2CC3CC(C2)CC1C3 12041820 NMTUQFMNHIJWFG-LCLHJVMLSA-N 430.592 4.752 0 50 IJAA CCOc1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)ccc1OC 12431141 QCWWUZSLXVMEJG-XMMPIXPASA-N 430.633 4.730 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 17095441 XQRUKEZXUUSAGQ-SJORKVTESA-N 427.522 4.896 0 50 IJAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1CCOCC1 19720437 BRABMTSFYHWGIO-XMMPIXPASA-N 426.560 4.977 0 50 IJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCc4[nH]c5ccc(F)cc5c4C3)ccc21 220083023 ABZNFNOGCZZCPX-VWLOTQADSA-N 440.474 4.960 0 50 IJAA O=C(NCCCNCc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1 237859085 WMBWYLOIESORGP-UHFFFAOYSA-N 427.957 4.564 0 50 IJAA Cc1noc2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3F)c12 2325711832 UCVIWAKQLXXAIT-UHFFFAOYSA-N 425.803 4.941 0 50 IJAA Cc1ccc(Cl)cc1C(=O)N=[S@@](C)(=O)C1CCN(c2nc3ccc(F)cc3o2)CC1 2332239078 VNGKDTBAIXSNLK-PMERELPUSA-N 449.935 4.836 0 50 IJAA COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1 1125070 LXXDWJOXGOTANA-UHFFFAOYSA-N 425.282 4.962 0 50 IJAA O=C(COc1ccccc1Cl)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 1159265 OYHXLKHEDVIVGZ-UHFFFAOYSA-N 444.940 4.821 0 50 IJAA CCOc1cc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc(OCC)c1OCC 1167251 VCEDQFWSZSAWBQ-UHFFFAOYSA-N 446.507 4.869 0 50 IJAA CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 2812992 SZJTZZUPYVPLTL-UHFFFAOYSA-N 426.563 4.551 0 50 IJAA O=C1C(=O)N(CCCOc2ccc(Cl)cc2Cl)c2ccc(Br)cc21 2861428 OWBCFXFSXUCDEI-UHFFFAOYSA-N 429.097 4.754 0 50 IJAA Cc1cc(Cl)ccc1N(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 2958818 HUPCJZLZRAAPKV-GOSISDBHSA-N 442.968 4.721 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(Cl)s3)C2)c(OC)c1 12373737 QOOGQQYGKUWYKO-INIZCTEOSA-N 437.005 4.727 0 50 IJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(OC)c(C)c2C)C3)n1 15000977 NKYUSTSIDOSHMI-UHFFFAOYSA-N 434.536 4.786 0 50 IJAA O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCN(c2ccccc2F)CC1 16489453 CWEWFHRJIPGDMR-UHFFFAOYSA-N 428.467 4.505 0 50 IJAA COCCn1cc(C(=O)N[C@H]2CCCc3c2[nH]c2c(Cl)cccc32)c2ccccc2c1=O 169774033 OUWVYQKXEAGOJK-NRFANRHFSA-N 449.938 4.590 0 50 IJAA Cc1nc(COc2ccc(NC(=O)c3cc4c(F)cc(Br)cc4[nH]3)cc2)no1 170623161 NXTRJQUPMVALCQ-UHFFFAOYSA-N 445.248 4.592 0 50 IJAA COc1ccccc1[C@@H]1CC(c2cccc(Cl)c2)=NN1S(=O)(=O)c1ccccc1 253428848 RKGFAOWUASNMIQ-NRFANRHFSA-N 426.925 4.889 0 50 IJAA COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCCO)c1 334163511 VJZMPCDZTVFSDX-AREMUKBSSA-N 442.515 4.780 0 50 IJAA O=C(/C=C/c1ccc2ccccc2n1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 726536963 JXXLZMOVILBXLX-HYSAVQALSA-N 428.467 4.843 0 50 IJAA Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)OCc1ncc(-c2ccc(F)cc2)o1 782274667 BHOSHUSJKXWKOF-UHFFFAOYSA-N 433.461 4.950 0 50 IJAA Cc1cc(-c2nnc(N(C)C3[C@@H]4CCC[C@@H]34)n2C[C@H](C)CN2CCCC2)c2ccccc2n1 1875335220 WZYYDNSELPJNSB-STZQEDGTSA-N 444.627 4.768 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@H](C)C2 655806 PTZWOBWNMGURDT-NSHDSACASA-N 439.480 4.912 0 50 IJAA CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 1061356 MDIBXHPOSBTXRP-INIZCTEOSA-N 426.563 4.700 0 50 IJAA COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1OC 1088241 STCNMTGIWWHTHT-UHFFFAOYSA-N 446.528 4.686 0 50 IJAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)cc1 1121172 NJOFXEUYBLZGPZ-UHFFFAOYSA-N 447.560 4.987 0 50 IJAA CCOc1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 1169035 FQEYFBVWGWMDBB-KRWDZBQOSA-N 445.342 4.925 0 50 IJAA CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12 5222178 WILZNSGPHFGHJX-UHFFFAOYSA-N 431.330 4.640 0 50 IJAA biogenic O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(I)cc1 8834391 HPCOHFZCFDEGDV-UHFFFAOYSA-N 435.286 4.759 0 50 IJAA Cc1c(C(=O)NCCCN2CCCCC2)oc2ccc3c(c12)[C@@H](O)CC1(CCCCC1)O3 9211748 SJXUQMLDFYCBQK-IBGZPJMESA-N 440.584 4.866 0 50 IJAA biogenic CN(Cc1cccc(OCCNC(=O)c2cccs2)c1)Cc1cccc2cccnc12 11882315 AQVCKVOPZRLAIU-UHFFFAOYSA-N 431.561 4.737 0 50 IJAA O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(c1ccccc1)c1ccccc1 101903486 NEYYNMLFMBFZSA-KPOMPZIKSA-N 449.506 4.736 0 50 IJAA COc1cccc2c1CCN(C(=O)Cc1csc(COc3ccc(Cl)cc3)n1)CC2 170615840 NMNFIQGQGRCGLM-UHFFFAOYSA-N 442.968 4.554 0 50 IJAA COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3cccc(OCc4cn5ccccc5n4)c3)C2)cc1 2325734573 RGDFKDWGYIMMIW-KNQAVFIVSA-N 441.531 4.940 0 50 IJAA Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 628853 LKERLKFUMLHRCM-UHFFFAOYSA-N 434.989 4.601 0 50 IJAA Cc1sc2nc(SCC(=O)N3CCCC[C@H]3C)n(-c3ccccc3)c(=O)c2c1C 1145849 ADKNSEJXUNOYOO-CQSZACIVSA-N 427.595 4.557 0 50 IJAA CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 1163701 KMIBCILARNAPNM-HSZRJFAPSA-N 444.369 4.964 0 50 IJAA CC(C)(C)C(=O)Nc1ccc(-c2ccc(NC(=O)C(C)(C)C)c(C(=O)O)c2)cc1C(=O)O 1234967 XGBJPTHXHLIRRI-UHFFFAOYSA-N 440.496 4.719 0 50 IJAA COc1cc(OC)cc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2585897 SPQPUHLSWLGXSO-XMMPIXPASA-N 447.487 4.758 0 50 IJAA CCCCN(Cc1ccccc1)Cc1cc(I)c(O)c(OC)c1 2893787 OXHBCQGJJFGDOP-UHFFFAOYSA-N 425.310 4.808 0 50 IJAA COc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1Br 2988835 FCYKSEJPPBBVED-UHFFFAOYSA-N 439.689 4.500 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1 13953770 NZDSWUXDQCOZIH-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccc(F)c2)n1C[C@H]1CCCO1 14968399 BAFHLRVTSHHBIA-JOCHJYFZSA-N 440.588 4.829 0 50 IJAA COC(=O)c1c(NC(=S)Nc2cccc(Cn3cc(Cl)cn3)c2)sc2c1CCC2 16345338 HTJXHSLDZHODTO-UHFFFAOYSA-N 446.985 4.731 0 50 IJAA O=C(Cn1c(=O)sc2ccccc21)O[C@H](OCc1ccccc1)C(Cl)(Cl)Cl 19893092 KACRWFPRXCLQQP-INIZCTEOSA-N 446.739 4.519 0 50 IJAA CCCC[C@@H]1CN(CCC(=O)N[C@H](c2cccnc2)C(F)(F)F)Cc2ccccc2O1 104368869 ZZVJVSVZLCECIQ-DENIHFKCSA-N 435.490 4.645 0 50 IJAA O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H](c2ccccc2)[C@@](F)(C(=O)O)C1 725240784 CARZRMFFHUTYEO-JYFHCDHNSA-N 431.463 4.828 0 50 IJAA O=C(NS(=O)(=O)Cc1ccc(Cl)cc1)c1cc2c(C(F)(F)F)cccc2s1 2325861978 DZSXPJDTPBEYQT-UHFFFAOYSA-N 433.860 4.833 0 50 IJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3N2)c1 884184 NYAPBWFNFGQALT-IRXDYDNUSA-N 436.459 4.544 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)NCc3ccccc3C)cc2)S(C)(=O)=O)cc1C 1188873 RFYPPYPINCKSBZ-UHFFFAOYSA-N 436.577 4.508 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCCO)C1 2182381 CQNHIKMEPWQTOW-CYBMUJFWSA-N 434.989 4.527 0 50 IJAA COc1ccccc1N[C@@H](CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)c(C)c1 2818533 LXUJDADLQDAZRI-QHCPKHFHSA-N 445.515 4.792 0 50 IJAA C[C@H](C(=O)Nc1ccc(F)c(F)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2858068 AZWJMPIDMDKGRY-OAHLLOKOSA-N 446.475 4.550 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)cc1Cl 11664049 KSGLVRJMXPOYNE-INIZCTEOSA-N 426.948 4.856 0 50 IJAA Cc1ccc(C(=O)NC[C@@H](C)Oc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1 12149029 IIRJCVIMSPNQHC-HSZRJFAPSA-N 443.591 4.515 0 50 IJAA O=C(Nc1cnc2c(F)c(F)ccc2c1)c1cnn(Cc2ccccc2)c1Br 1439083716 LCYBEXOFQUDOFL-UHFFFAOYSA-N 443.251 4.773 0 50 IJAA COc1ccc([C@H]2C[C@@H](C)N(C(=O)Cn3c(-c4scnc4C)nc4ccccc43)C2)cc1 1875260740 RWVQUJKNLFEESU-APWZRJJASA-N 446.576 4.881 0 50 IJAA O=C(NC1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cn1)C2)c1csc(Cl)c1 1875326626 GNCZIKZKCGUTJV-UHFFFAOYSA-N 438.380 4.655 0 50 IJAA Cc1ccc(-c2cc(COC(=O)c3cnn(-c4cccc(Br)c4)c3)on2)cc1 2325870575 FOJACYIHVVTKKR-UHFFFAOYSA-N 438.281 4.955 0 50 IJAA CN(C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1ccc(OC(F)(F)Cl)cc1 974268 VMAISRFBXPMQCM-UHFFFAOYSA-N 437.796 4.612 0 50 IJAA C[C@H]1CCc2c(sc(NC(=O)c3cc(Br)ccc3Cl)c2C(N)=O)C1 1056255 RPEKHRPGRYNYTE-QMMMGPOBSA-N 427.751 4.640 0 50 IJAA O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(Cl)cc1Cl 8640532 OZVLLYYMPXQLSH-UHFFFAOYSA-N 440.377 4.901 0 50 IJAA COc1ccc(CN(C)C[C@@H]2CCCN(CCc3ccccc3C)C2)cc1Cn1cccn1 12200580 HMQFWKXMZNNIAV-VWLOTQADSA-N 446.639 4.635 0 50 IJAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C/C(C)=C/c4ccccc4)CC[C@@H]32)cc1OC 12456983 JAOWFTMMNUMJDA-JXWZAELFSA-N 448.607 4.663 0 50 IJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@H]3c3ccco3)c2n1 21525415 LJYLOTWCXFLBSS-KRWDZBQOSA-N 438.434 4.913 0 50 IJAA Cc1ccccc1COc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O 22241965 XVQUYUVBFUEOLT-XKZIYDEJSA-N 432.932 4.998 0 50 IJAA CSc1ncc(CN(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)cn1 55090568 TYTXKOYTPPGKPB-UHFFFAOYSA-N 447.652 4.816 0 50 IJAA O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)C(c1ccccc1)c1ccccc1 100979563 AMDVBCMIBMWQLY-KZHJIPFUSA-N 449.506 4.736 0 50 IJAA Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 226905027 LSSSCLSZTSZTQM-WXFUMESZSA-N 441.462 4.667 0 50 IJAA CCOc1cc(C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1C 231423289 KKVQEIYUZTYDIK-UHFFFAOYSA-N 443.396 4.520 0 50 IJAA C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 481193371 UYMMYXWWTNRDFF-BEFAXECRSA-N 439.909 4.798 0 50 IJAA CCN(C)[C@@H](C)c1nc(C2CCOCC2)nn1-c1cc(C)c2ccc(SC)cc2n1 1875247391 UTMFNCLEMMOGIY-INIZCTEOSA-N 425.602 4.753 0 50 IJAA Cc1nccn1-c1cc(C(=O)NC[C@@H](C)c2nc3ccccc3s2)c2ccccc2n1 1875256061 SPECUHCPFFXACK-OAHLLOKOSA-N 427.533 4.872 0 50 IJAA O=C(CN1CCN(CC2CC2)c2ccccc21)N[C@@H](Cc1ccccc1)c1ccccc1 2325863842 YPVYPUDZGLHBSZ-VWLOTQADSA-N 425.576 4.823 0 50 IJAA CCOc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 653099 BYSBQQHYPXBZPJ-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1OC 656516 QBDTXHJYKYHOSM-UHFFFAOYSA-N 428.444 4.900 0 50 IJAA CCOC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O 754022 YLQSFMGQHNLGBV-UHFFFAOYSA-N 428.282 4.809 0 50 IJAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1 1148955 PUSMSAHDATWLJZ-UHFFFAOYSA-N 447.560 4.987 0 50 IJAA O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccccc1 1153526 NIRHFDRKBJNONG-UHFFFAOYSA-N 441.578 4.627 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C(C)(C)C)ccc1O 1182859 QYDJUHPPBJNXNM-UHFFFAOYSA-N 437.359 4.588 0 50 IJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1cccc(F)c1 2776487 CKGIXSIYVSBQRY-UHFFFAOYSA-N 439.483 4.722 0 50 IJAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1 8687030 ZSXIKEGUNOZZJM-INIZCTEOSA-N 430.788 4.716 0 50 IJAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCN(C)CC2)cc1 8717682 KKCQCNKXHWORHM-FQEVSTJZSA-N 426.358 4.723 0 50 IJAA C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1 12191958 SHRUWSOWOQEZTE-RTBURBONSA-N 442.625 4.581 0 50 IJAA O=C1CC[C@](CCC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)(Cc2cccc3ccccc23)N1 12205108 JERFASWKKLCCNH-HKCYIWNRSA-N 430.592 4.848 0 50 IJAA CCOC(=O)c1c(NC(=O)CSc2nc(C)c(CC(C)C)[nH]2)sc2c1CCCC2 12413874 JRQXFYLTYCHTEY-UHFFFAOYSA-N 435.615 4.764 0 50 IJAA O=C(NCCc1ccccc1)c1ccc(OC2CCN(C(=O)C3CCCCC3)CC2)cc1 12574726 CSGHYNYRXYIWJV-UHFFFAOYSA-N 434.580 4.609 0 50 IJAA C1=CC[C@H](CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)CC1 14982441 VWSTVECHMRPDKO-QFIPXVFZSA-N 433.596 4.676 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2c(C)nc3sccn23)CC1 55343766 LVCDDLZCSPHTTH-UHFFFAOYSA-N 425.598 4.872 0 50 IJAA C=CC(=O)N1CCCc2cc(C(=O)N3CCO[C@H](c4ccc(Cl)c(Cl)c4)C3)ccc21 1875371911 PNQVJAGUBZEQME-NRFANRHFSA-N 445.346 4.672 0 50 IJAA C[C@@H]1CCC[C@H](CNC(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)C1 2325719576 GHIWCKZGKGJKJS-CABCVRRESA-N 427.476 4.755 0 50 IJAA CC(C)c1ccsc1C(=O)N1C[C@@H]2C[C@H](C1)CS(=O)(=NC(=O)C[C@@H]1CC=CCC1)C2 2332238454 ZJTOBWRBBMVJEQ-NXCKAUOYSA-N 448.654 4.704 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C2CCCCC2)cc1 1139044 WUZKVPUWZOVEPQ-UHFFFAOYSA-N 434.989 4.919 0 50 IJAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c(c1)CCCC2 1139183 LAHMVPGEEFRDML-MUUNZHRXSA-N 425.528 4.615 0 50 IJAA CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccc(C)cc1 1146893 DISGFEURZBLYMM-UHFFFAOYSA-N 438.553 4.569 0 50 IJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1 1179922 RDVPNZYNKODALC-UHFFFAOYSA-N 427.529 4.961 0 50 IJAA COc1ccc(CC(=O)Nc2c(C)nn(Cc3cccc4ccccc34)c2C)cc1OC 2764287 DTGFPKSOXYXHNK-UHFFFAOYSA-N 429.520 4.900 0 50 IJAA CSc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 2855996 OXGLBFASSXNWIM-UHFFFAOYSA-N 426.563 4.794 0 50 IJAA C[C@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 2877807 SCFNNSSXPVARLK-KRWDZBQOSA-N 442.968 4.797 0 50 IJAA O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(Oc2ccccc2)cc1 8950609 LBDWYNZPCRTNJX-UHFFFAOYSA-N 429.501 4.960 0 50 IJAA Cc1nn(C)c(C)c1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cc(F)ccc1F 12194623 GVDLIUOLAXIVDK-AREMUKBSSA-N 448.517 4.903 0 50 IJAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3cccc4cnccc34)C2)cc(OC)c1 12303476 MCAKUYFHWAWURY-IBGZPJMESA-N 433.552 4.883 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2ccsc2)O3)c1 12328215 QAVPTXJVBVZXEN-SFHVURJKSA-N 443.952 4.748 0 50 IJAA Cc1cccc(Cn2nc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)cc2C)c1 20616942 KBZOEWSPRJWODJ-UHFFFAOYSA-N 433.459 4.768 0 50 IJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941947 IAHCKZWIQKYZES-FQEVSTJZSA-N 439.298 4.839 0 50 IJAA COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 1206535 HCBKCKFZQRVIMD-UHFFFAOYSA-N 441.260 4.583 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NC1CCCCC1 2862742 VSVMLNKNUBVFLA-UHFFFAOYSA-N 427.957 4.580 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccccc2Cl)cc1 2959920 AQJRQDRGKUDMCO-SFHVURJKSA-N 442.968 4.721 0 50 IJAA Cc1noc(C)c1CC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12746316 IQOMYIXLGPDQTN-FQEVSTJZSA-N 435.499 4.517 0 50 IJAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCCC2 19645124 UASDFTWFYUAHPZ-IRXDYDNUSA-N 446.613 4.909 0 50 IJAA COc1ccccc1CN(C)N1C(=O)[C@@](CCCN(C)C)(c2ccccc2)c2ccccc21 31880503 GSGNIJLOVQBZPK-NDEPHWFRSA-N 443.591 4.717 0 50 IJAA Ic1ccc2c(/C=C/c3ccccn3)nn([C@@H]3CCCCO3)c2c1 69593877 QXJFRDDGGSSQDX-RQMBKDMJSA-N 431.277 4.905 0 50 IJAA CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(C3CCCCC3)n[nH]1)CC2 170611394 NATCEQLXSIGLLH-UHFFFAOYSA-N 430.593 4.711 0 50 IJAA O=C(c1ccc(CN2CCCC2)cc1)N1CCO[C@@H](c2cc(F)c(Cl)cc2Cl)C1 170622642 PRKLNUVIBNJYQT-OAQYLSRUSA-N 437.342 4.942 0 50 IJAA OC[C@@H](NC1CCN(Cc2ccccc2Cl)CC1)c1ccc(Br)c(F)c1 492063822 PIXXNMGLIDOZAK-HXUWFJFHSA-N 441.772 4.529 0 50 IJAA O=C(Nc1cccc(-c2ccc3c(c2)CCO3)c1)N1CCOC[C@H]1C[C@H](O)c1ccccc1 772581313 TWEYEELVHHGHLE-RPBOFIJWSA-N 444.531 4.645 0 50 IJAA Cc1c(-c2ccccc2)oc2c(C(=O)N3CC(=O)Nc4c(F)cccc43)cccc2c1=O 783518852 OBDRZKHDTMENDM-UHFFFAOYSA-N 428.419 4.506 0 50 IJAA COc1ccccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 669827 DOTLXTWSJSVKTD-UHFFFAOYSA-N 435.530 4.804 0 50 IJAA Cc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1129335 UFWRHZJTMGTRLR-UHFFFAOYSA-N 434.989 4.555 0 50 IJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(Br)cc2)NC(=S)N1 1188329 OXLWWHVKNYFKOR-INIZCTEOSA-N 436.762 4.534 0 50 IJAA Cn1nc(-c2ccccc2F)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc21 8596148 BDPHEFBBMAQPKK-UHFFFAOYSA-N 438.503 4.542 0 50 IJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)c1 11770289 DOLIUMZDJLISOF-FQEVSTJZSA-N 447.579 4.742 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2ccc(Cl)s2)C1)N1CCN(Cc2ccccc2)CC1 11841134 UVNFKLXETLQJHB-NRFANRHFSA-N 446.060 4.738 0 50 IJAA O=C(/C=C/c1cccs1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 12154378 IDDMSPXMBGHDKW-LCCNJJIFSA-N 434.561 4.801 0 50 IJAA O=C(NC[C@H]1Cc2cc(-c3cnccn3)ccc2O1)c1ccc(-c2ccc(F)cc2)cc1 12162072 JDPUFGSJNVRDMB-HSZRJFAPSA-N 425.463 4.683 0 50 IJAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccc(C)s1 12243841 CCTVSBVFHQBROX-UHFFFAOYSA-N 429.567 4.691 0 50 IJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1ccccc1F)CC3 14965217 FNRDGAPYDUXYPR-IBGZPJMESA-N 445.563 4.584 0 50 IJAA CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21 20605690 SWJYPCHIUVACMO-UHFFFAOYSA-N 447.385 4.770 0 50 IJAA CN(Cc1ccc(Oc2ncccn2)cc1)C[C@@H]1CCCN(CCc2ccccc2F)C1 55061158 IKVAVGQWIKQJNS-QFIPXVFZSA-N 434.559 4.795 0 50 IJAA O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)c1ccccc1 1875362960 ZZFDIAAQEHSJFS-VWLOTQADSA-N 427.548 4.914 0 50 IJAA CCCCc1oc2ccccc2c1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCC1 2325862754 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COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccnc2C)c1OC 12753715 VSPMVSANHNSAGJ-XMMPIXPASA-N 427.504 4.676 0 50 IJAA C[C@@H](Cc1ccccn1)NC(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 15069415 SQJQFWHLCWBFKW-ZDUSSCGKSA-N 430.455 4.838 0 50 IJAA COc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)nc(C(F)(F)F)n3C(C)C)CC2 170627114 KGCLJUWIXFPSOD-UHFFFAOYSA-N 447.457 4.852 0 50 IJAA COC(=O)c1ccc2c(c1)CCN(C(=O)c1csc(-c3ccc(F)c(Cl)c3)n1)C2 1875341947 PZLDGDLESIGBNZ-UHFFFAOYSA-N 430.888 4.588 0 50 IJAA COc1cc(OC)cc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4OC)coc3c2)c1 645460 FDVGXZDRFJMNRS-UHFFFAOYSA-N 432.428 4.705 0 50 IJAA O=C(COc1ccc(C(=O)NCCc2ccccc2)cc1)Nc1cc(Cl)cc(Cl)c1 955500 ORPVJICOBCFBJZ-UHFFFAOYSA-N 443.330 4.983 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc(C)cc(C)n1 1117161 WUNFHKJUCMCJIQ-UHFFFAOYSA-N 427.551 4.729 0 50 IJAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1 1144635 KWZYMYMYOKKCIH-UHFFFAOYSA-N 446.532 4.682 0 50 IJAA COc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 1220384 GUCZUORJPWFSMI-UHFFFAOYSA-N 438.549 4.653 0 50 IJAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(F)cc2)cc1 2029742 MSWIGUDJUJUSBY-UHFFFAOYSA-N 430.479 4.857 0 50 IJAA Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2N2CCOCC2)c1 2860516 XFMFTZQHXBYPGT-UHFFFAOYSA-N 449.938 4.990 0 50 IJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 8832648 GLIGLJOIIAUUOM-ZDUSSCGKSA-N 442.774 4.805 0 50 IJAA Cc1c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)oc2ccccc12 8846290 NKEDWISDZZDWNK-UHFFFAOYSA-N 431.517 4.869 0 50 IJAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)CCCc1ccc(F)cc1 11661256 UAEIESFZCIOFPL-UHFFFAOYSA-N 444.566 4.675 0 50 IJAA Cc1cc(C)n(CCCN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)n1 11821499 LOZCSURYZFURNA-QHCPKHFHSA-N 433.556 4.571 0 50 IJAA C/C(=C\c1ccccc1)CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C 12166434 CENHYAXEIYZTKQ-CXIFVNDISA-N 434.609 4.726 0 50 IJAA Fc1cc(F)cc(-n2ncc3c2CCC[C@H]3NCc2ccc(Oc3ncccn3)cc2)c1 12208982 SJWNHYWEDISMFB-JOCHJYFZSA-N 433.462 4.900 0 50 IJAA O=C([C@H]1CCCCN1Cc1ccccc1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1 12479979 MAULWMUAVQGOBZ-XMMPIXPASA-N 441.015 4.538 0 50 IJAA COC(=O)c1cc(-c2ccc(F)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645621 ALVRBJWKXUTYBA-UHFFFAOYSA-N 430.361 4.766 0 50 IJAA O=C(CCC1CCN(Cc2cc3ccccc3o2)CC1)N1CCN(c2ccccc2)CC1 15070782 MVTKPIIQPXODSX-UHFFFAOYSA-N 431.580 4.774 0 50 IJAA CSc1ccc2cc(CNCc3ccccc3F)c(N3CCC[C@@H](CO)C3)nc2c1 20205652 PWDCBZDSFFSUKL-QGZVFWFLSA-N 425.573 4.594 0 50 IJAA O=C(NC1CCCCC1)C(=O)C(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1 71769505 SQFQZZYZHQAYIK-UHFFFAOYSA-N 425.528 4.874 0 50 IJAA COc1ccc(-c2cc(=N[C@@H](CCSC)C(=O)O)c3cc(C)c(C)cc3o2)cc1OC 245391887 MZOJDDAAHPPERT-SFHVURJKSA-N 441.549 4.841 0 50 IJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3C[C@@H](OC=O)[C@@]12C 253497570 JFAHDZYELPHHBK-JJMBRDSGSA-N 448.600 4.839 0 50 IJAA C[C@]12Cc3cnc4c5cccnc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 334162486 VDSIEYXGIAUGSQ-WFRSUPBNSA-N 430.596 4.986 0 50 IJAA Cc1ncsc1CN(Cc1ccccc1)C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 1506415221 AEHASKACDFRUQS-SFHVURJKSA-N 439.968 4.687 0 50 IJAA Cn1cnnc1-c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1 1875258739 KJJXNLKSNAIPKK-UHFFFAOYSA-N 440.912 4.729 0 50 IJAA Cc1cc(C(=O)N2C[C@@H](F)C[C@@H]2C(N)=O)ccc1N[C@H](C)c1cc(Cl)ccc1Cl 2325793818 IPJWERXGSTXNTJ-XFHNUULXSA-N 438.330 4.513 0 50 IJAA O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CC[C@@H]1c1ccccc1 2325878932 AYAYSIWAZHUNMU-MRXNPFEDSA-N 435.368 4.708 0 50 IJAA CCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n2cnc(-c3ccc(OC)c(OC)c3)cc12 633247 OESZTXDKJSLRAU-UHFFFAOYSA-N 444.487 4.735 0 50 IJAA CC1=CC[C@H](C(=O)O)[C@H](C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)C1 1137431 IHPUGLFJETVAQS-DLBZAZTESA-N 446.425 4.953 0 50 IJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)no1 1145100 KAXSZNSJHDZAKV-UHFFFAOYSA-N 447.516 4.554 0 50 IJAA Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(Cc2cccnc2)C3=O)cc1C 16448249 BTHYGIWGUPTEIL-XMMPIXPASA-N 428.467 4.679 0 50 IJAA COc1ccc(C23CC4CC(C2)CC(c2ccc(OC)c(C(=O)O)c2)(C4)C3)cc1C(=O)O 40545301 XPTSMFCEEHQEPG-UHFFFAOYSA-N 436.504 4.890 0 50 IJAA CN(Cc1ccccc1)N1C(=O)[C@@](CCN2CCCC2)(c2ccccc2)c2ccccc21 96027525 UMIRICKXLRUXRF-NDEPHWFRSA-N 425.576 4.852 0 50 IJAA CC(C)(C)c1cc(C(=O)O)n(-c2ccc3c(c2)CCN(C(=O)OCc2ccccc2)C3)n1 117822376 XGSVBVFXSMFUHD-UHFFFAOYSA-N 433.508 4.563 0 50 IJAA CCOc1ccccc1NC(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1Cl 230510889 XPHZVOVSUKULDR-UHFFFAOYSA-N 438.867 4.972 0 50 IJAA CC(=O)O[C@@H]1C=C2C(C)=C[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 253533895 SDHHPVPFUVQWKY-UPUDKECXSA-N 428.569 4.938 0 50 IJAA CCOc1cc(CN(Cc2ccccc2C)[C@@H](C)COC)ccc1OCCn1ccnc1 952980444 JTSRHCXHGOUMGK-QFIPXVFZSA-N 437.584 4.706 0 50 IJAA O=C1OCc2ccc(NC(=O)N(Cc3ccccc3)C[C@@H](O)c3cccc(Cl)c3)cc21 1875259239 MFYAMSCDYYSJQE-JOCHJYFZSA-N 436.895 4.778 0 50 IJAA CN1C(=O)C[C@H](C(=O)N2Cc3ccccc3C3(CC3)C2)[C@H]1c1ccc(Cl)c(Cl)c1 1875347746 XAAPHCPJXSRRID-HRAATJIYSA-N 429.347 4.587 0 50 IJAA CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1C 684463 JXZQINLPHRKCPQ-JOCHJYFZSA-N 436.537 4.802 0 50 IJAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1 883910 DPKMRJUBDFKNID-UHFFFAOYSA-N 429.467 4.839 0 50 IJAA COc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3n2)cc1 1064872 BKLXITOMLQVTBW-UHFFFAOYSA-N 443.290 4.997 0 50 IJAA Cc1sc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)nc1-c1ccccc1 2758884 CLOFQUCWMQXOBI-UHFFFAOYSA-N 446.561 4.679 0 50 IJAA O=C(c1cc(C(F)(F)F)ccc1Cl)N1CCC[C@@](CO)(Cc2ccccc2F)C1 12090895 YRZJKIAFMWDJBD-HXUWFJFHSA-N 429.841 4.955 0 50 IJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc4ccccc34)cc2)no1 17102328 SEYLKSSUIBIYCX-UHFFFAOYSA-N 438.534 4.746 0 50 IJAA c1ccc(-n2cc(CNCc3[nH]nc4c3CCCCC4)c(-c3ccc4c(c3)OCO4)n2)cc1 19300808 DPMNINQBWQVYCS-UHFFFAOYSA-N 441.535 4.550 0 50 IJAA O=c1[nH]c(=S)n(C[C@@H]2CCCO2)c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12 20603416 TVIAOLKBPIBJIC-LBPRGKRZSA-N 441.862 4.972 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 100684684 TUIANXONBNCETF-LNMJFAINSA-N 441.549 4.812 0 50 IJAA O=C(c1ccccc1)c1nc[nH]c1C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1 170600732 BTRDTSLIMMXZOW-UHFFFAOYSA-N 427.426 4.679 0 50 IJAA CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1 207617998 SGWLRDAOCLITOM-UHFFFAOYSA-N 446.559 4.729 0 50 IJAA O=C(O)C[C@@H]1c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)Oc2nc3sccn3c21 218047738 NHIGFBHDVMLRAI-CQSZACIVSA-N 446.440 4.587 0 50 IJAA biogenic Cc1c(CC(=O)N[C@H]2CCCc3c2[nH]c2c(Cl)cccc32)c(=O)oc2cc(O)ccc12 253401334 FNNFJUGRXAABRZ-IBGZPJMESA-N 436.895 4.678 0 50 IJAA biogenic CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)N2CCCCCC2)c1C 629309 IKPMJLVXMVHTBY-UHFFFAOYSA-N 432.517 4.641 0 50 IJAA O=C(Cc1cccc2ccccc12)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 675213 QZVJHWBQYJGILF-UHFFFAOYSA-N 442.540 4.772 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 839749 DGMJCXSRNSCCKV-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA C[C@H](Oc1cccc(Br)c1)C(=O)Nc1sc(-c2ccccc2)cc1C(N)=O 954532 OCTRBFAWWPOGMO-LBPRGKRZSA-N 445.338 4.683 0 50 IJAA CCOc1ccc(NC(=O)CSc2nnc(CSCc3ccccc3F)n2C)cc1 2883760 QBZZTVPUJFLLTL-UHFFFAOYSA-N 446.573 4.517 0 50 IJAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 11762528 LCFNZEFVUODPAN-AREMUKBSSA-N 436.527 4.654 0 50 IJAA C/C(=C\c1ccccc1)CN[C@@H]1C[C@@H](C(=O)NC(C)C)N(Cc2cccc(Cl)c2)C1 23338851 SIGMOZWAZCQFOU-XEWIYNENSA-N 426.004 4.501 0 50 IJAA CCCCCCN[C@H]1C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@]1(O)[C@@H](C)O 71770692 AWUSVAILGQPYTL-ZAKMMCALSA-N 433.677 4.570 0 50 IJAA O=C(N[C@@H]1CCc2c(Cl)cccc21)c1nc(Br)ccc1Br 170611123 YQDZPXZVLOJDJQ-GFCCVEGCSA-N 430.527 4.677 0 50 IJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 674742 QMZURNJWNWLSCX-UHFFFAOYSA-N 444.597 4.566 0 50 IJAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccccc1I 1146019 YDUUGEIDCLXDPB-UHFFFAOYSA-N 441.228 4.747 0 50 IJAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(I)cc2F)cc1 2856902 BXZNYLSMZUGERF-GFCCVEGCSA-N 427.257 4.961 0 50 IJAA COc1cc(OC)c(N(C)C(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1Cl 8595715 RCHOEPVULXKTCR-UHFFFAOYSA-N 443.931 4.996 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cccn3-c3ccccn3)C2)c(C)c1 12434852 PUUMMVDSEUNQHD-NRFANRHFSA-N 432.568 4.820 0 50 IJAA C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@@H]3C(F)(F)F)cc1 13387865 ATSUDVZNGNZSAA-YXKWSERDSA-N 448.420 4.988 0 50 IJAA CCOc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Cl)ccc3n2)cc1 16392273 FLWAJMJYIPAQFM-UHFFFAOYSA-N 434.927 4.971 0 50 IJAA O=C(CCC1CCN(Cc2nc(-c3ccccc3)no2)CC1)NCc1cccc(Cl)c1 20860450 NLAIYOCWDKTRKK-UHFFFAOYSA-N 438.959 4.699 0 50 IJAA CC(C)(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)c4ccccc4[C@H]23)cc1 170621851 OWHVNGPMCLATHU-RUZDIDTESA-N 434.499 4.791 0 50 IJAA O=C(O)C[C@@H]1c2cccnc2Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c21 253400287 DULZSECCWCBPIE-CQSZACIVSA-N 435.819 4.926 0 50 IJAA biogenic COc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1F 263615207 BDXATPVIOLUGQC-IBGZPJMESA-N 426.835 4.673 0 50 IJAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1OC(C)C 1074706 GSXRDSQZTXQEJZ-QFIPXVFZSA-N 430.545 4.766 0 50 IJAA CCSc1nnc2c(n1)O[C@@H](c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2 1120784 DKXFGKHTDPFQAA-IBGZPJMESA-N 430.892 4.887 0 50 IJAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1OC 9291146 RGFIJNMONWMNJI-UHFFFAOYSA-N 443.569 4.738 0 50 IJAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1c[nH]c3ccccc13)CC2 11880764 GOVPBOVRNVJRPM-FTJBHMTQSA-N 431.580 4.688 0 50 IJAA CSc1nnc(CN(C)Cc2ccc(-c3cccc(Cl)c3)o2)n1C[C@H]1CCCO1 12325573 MFPYWVXXKGBYHS-QGZVFWFLSA-N 432.977 4.724 0 50 IJAA Cc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)oc3C)nc3c(=O)[nH]cnc32)cc1 12462144 LJYVIIODZASOFE-UHFFFAOYSA-N 443.532 4.981 0 50 IJAA biogenic,in-vitro O=C(C1CCN(Cc2cccc3ccccc23)CC1)N1CCN(c2ccccc2F)CC1 13940889 BNLYFKQWVJQYIU-UHFFFAOYSA-N 431.555 4.540 0 50 IJAA COCCCN(Cc1cc2ccc(OC)cc2nc1-c1ccccc1C)C(=O)[C@@H]1CCCO1 14986392 PHYWCIORBBYOGA-VWLOTQADSA-N 448.563 4.763 0 50 IJAA Cc1ccccc1CSc1nnc(CCNC(=O)c2ccoc2)n1-c1ccc(F)cc1 14991394 NSDHQXLXNOFPST-UHFFFAOYSA-N 436.512 4.573 0 50 IJAA Cc1ccc(-c2csc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n2)cc1 18219308 XIASTMCOTMHKAU-UHFFFAOYSA-N 432.534 4.669 0 50 IJAA O=C(NCCNC(=O)c1c(F)cccc1Sc1ccc(Cl)cc1)c1ccccc1 170596099 UAYNZTJOEQVWGV-UHFFFAOYSA-N 428.916 4.790 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 1123932 IRQSFUSXNVUVHL-UHFFFAOYSA-N 440.253 4.777 0 50 IJAA CCOc1cc(OCC)cc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)c1 1209604 VGHNVHJXJBBESD-UHFFFAOYSA-N 446.507 4.787 0 50 IJAA CCCCNC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2088405 KMNZIUAQJGRPHZ-LSDHHAIUSA-N 445.283 4.836 0 50 IJAA COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 8783008 KAYOIRVMBZICNK-UHFFFAOYSA-N 449.503 4.699 0 50 IJAA biogenic,in-vitro CC(C)c1ccc(CN2CCC[C@]3(CCN(C(=O)CCc4ccc5c(c4)OCO5)C3)C2)cc1 12202360 MHWVPIMPKNXKNH-NDEPHWFRSA-N 448.607 4.986 0 50 IJAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 12385117 HTRJOAJSWQTQDS-HDICACEKSA-N 438.572 4.879 0 50 IJAA Cc1cc(C(=O)Nc2nc3ccccc3s2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641388 BLHQAJKSCDZCQO-UHFFFAOYSA-N 430.445 4.789 0 50 IJAA S=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc2c(c1)OCCO2 17452083 PDFKZQUADXJAOC-UHFFFAOYSA-N 442.544 4.797 0 50 IJAA O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 101798661 QVDWPEGCZKVFHN-QNULWZCZSA-N 435.351 4.522 0 50 IJAA FC(F)(F)c1ccc2sc(N3CCOC[C@H]3c3nnc(-c4ccccc4)o3)nc2c1 253418790 ZUXGMTBWHDWUJG-HNNXBMFYSA-N 432.427 4.943 0 50 IJAA O=C(NC1CCN(CCCc2ccccc2)CC1)c1cc2c(O)nc3ccccc3c2s1 1875352328 BOUYCNIOKITYIP-UHFFFAOYSA-N 445.588 4.982 0 50 IJAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1C 634293 ALHYLPMGBUTZOK-UHFFFAOYSA-N 427.526 4.642 0 50 IJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c(C)c1 996133 QBKNUERWGFFIJU-UHFFFAOYSA-N 430.533 4.988 0 50 IJAA CCc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccccc2)cc1 1146016 WFTVPSXNJYDIBC-UHFFFAOYSA-N 440.590 4.805 0 50 IJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccs4)cc3n2)cc1Cl 1186378 WQMXPSOQVKVZKQ-UHFFFAOYSA-N 427.942 4.571 0 50 IJAA CCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(CC)cc2)cc1 2938504 KGDLAHDGKJMAQR-VWLOTQADSA-N 443.543 4.579 0 50 IJAA CCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 2984159 DMICBUVWYMFEFN-UHFFFAOYSA-N 433.533 4.855 0 50 IJAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)c1ccc(Br)cc1 2993498 PJCKKRMOKFVVJH-UHFFFAOYSA-N 433.685 4.959 0 50 IJAA COc1ccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3C)C2=O)cc1 8451339 RTWOBXIMRXPFIN-LICLKQGHSA-N 433.327 4.872 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc(C(C)=O)cc2)CC1 12431008 KMPXEMPARSJSEW-UHFFFAOYSA-N 436.596 4.908 0 50 IJAA O=C(N[C@@H]1CCCc2ccccc21)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12460128 LTJIAPYMZQLTSM-HHHXNRCGSA-N 441.575 4.932 0 50 IJAA CN(Cc1cccc(Oc2ccccc2)c1)Cc1nnc(SCc2ccncc2)n1C 14981643 WRLPPIGEKNDWND-UHFFFAOYSA-N 431.565 4.927 0 50 IJAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3o2)CC1)c1ccccc1 15071405 QXDMHJDPIKKWSW-RUZDIDTESA-N 444.535 4.793 0 50 IJAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1O[C@H](C)c1ccccc1 15769713 SOVJBVYYVHADQB-GIKSKMNSSA-N 442.540 4.996 0 50 IJAA CCOc1ccc([C@@H](C)NC(=O)c2cccc(I)c2)cc1OCC 16448464 HHIOJJVBPKGONT-CYBMUJFWSA-N 439.293 4.580 0 50 IJAA CCCCOc1ccc(CN2CCN(CC(=O)NC3CCC(C(C)(C)C)CC3)CC2)cc1 22751997 QQXKCXGATGADRQ-UHFFFAOYSA-N 443.676 4.704 0 50 IJAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@@H](CNC(=O)[C@@H]2CCCN(C)C2)C4)s1 39442481 IRTIBLFLQOHNHL-WOJBJXKFSA-N 448.588 4.532 0 50 IJAA CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 91301196 DJVKHGGGJZLGII-CWTOASCOSA-N 434.532 4.745 0 50 IJAA CCOC(=O)c1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)CC2CCCCC2)c(F)c1 1875342876 LHRGLSITBOITGN-OAQYLSRUSA-N 447.572 4.862 0 50 IJAA O=C(OCc1ccc(Br)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1121339 DBPBOELCNXAMSD-UHFFFAOYSA-N 436.261 4.607 0 50 IJAA CCOc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1CC 2857915 AQVAWODHKQERIG-UHFFFAOYSA-N 426.582 4.827 0 50 IJAA CCCC(=O)Nc1nc2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2s1 2884179 RIRKAHBFVXPFKB-UHFFFAOYSA-N 441.406 4.852 0 50 IJAA COc1ccc(C(=O)N2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)cc1F 11880397 BSXGIMMISWLBAY-MRXNPFEDSA-N 425.891 4.965 0 50 IJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc(C2CC2)on1 12022171 ZYFYKPKLDQZLSB-KRWDZBQOSA-N 435.490 4.598 0 50 IJAA O=C(CCC1CCN(C(=O)c2ccc(F)cc2)CC1)N1CCC(Cc2ccccc2)CC1 12580239 YOHCKVGKRJLUCI-UHFFFAOYSA-N 436.571 4.939 0 50 IJAA O=C(c1cccc(COc2ccc3ccccc3c2)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F 13881960 FGFLFCCTIZVGHF-QHCPKHFHSA-N 446.400 4.840 0 50 IJAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 15319691 WNSAZITZPZMZJI-PXNSSMCTSA-N 440.494 4.755 0 50 IJAA O=C(NC[C@@H]1CCCO1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 15769822 MGFKOJWQHKROIX-BUFPPZMGSA-N 442.515 4.545 0 50 IJAA Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20418877 WYPOFORITGYJBM-UHFFFAOYSA-N 437.590 4.945 0 50 IJAA CCCn1c(=O)nc(O)c2c(C(=O)N3CC(CC)(CC)c4ccccc43)cc(C3CC3)nc21 1875343950 ZGMJMTHUQSLXIU-UHFFFAOYSA-N 446.551 4.503 0 50 IJAA CN1C(=O)C[C@@H](C(=O)N2Cc3ccccc3C3(CC3)C2)[C@H]1c1ccc(Cl)c(Cl)c1 1875347751 XAAPHCPJXSRRID-IIBYNOLFSA-N 429.347 4.587 0 50 IJAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@H]1c1nccs1 2356096826 WHKBHQYACSQPQG-PZJWPPBQSA-N 439.606 4.894 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2cccnc2)cc1 796430 WPWYPXATAGNZFD-UHFFFAOYSA-N 449.511 4.598 0 50 IJAA COc1ccc(C(=O)N[C@@H](Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1OC 1193806 WESKIWYHQZEKFY-MRXNPFEDSA-N 438.138 4.895 0 50 IJAA C[C@@H](OCc1ccccc1)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 2560008 OJELSPMZRJEODW-CJAUYULYSA-N 445.515 4.926 0 50 IJAA biogenic,in-vitro CCN(CC)CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 2679082 OIXLXCCYMBCDGR-UHFFFAOYSA-N 439.339 4.510 0 50 IJAA Cn1ncc2c1ncn1nc(-c3cccc(COc4cccc(Cl)c4Cl)c3)nc21 2802213 CGDWOWRKIBDYBZ-UHFFFAOYSA-N 425.279 4.564 0 50 IJAA Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1c[nH]c2ccccc12 2875405 PXXBJVFJHMTMPW-UHFFFAOYSA-N 431.443 4.713 0 50 IJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc1OC 9559819 NKOJUOBDKZCYGN-IBGZPJMESA-N 433.504 4.918 0 50 IJAA COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc3sc(C)nc3c2)ccc1O 11880977 NSJPDPCBVBIKIM-SFHVURJKSA-N 437.565 4.560 0 50 IJAA CCOc1ccccc1N1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 14216048 YBCSVKSOJBJDHJ-UHFFFAOYSA-N 441.881 4.518 0 50 IJAA CC(C)(C)NS(=O)(=O)c1cc(NC2CCCC2)cc(C(=O)Nc2cccc(F)c2)c1 14743282 XOQRSPXPWQYSNT-UHFFFAOYSA-N 433.549 4.509 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 19634436 ONLWQGVGVDWSCL-VHZYLWGESA-N 441.549 4.976 0 50 IJAA Cc1ccc(CSCC(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 19643997 XMTVHTAWQKHBAS-CYBMUJFWSA-N 445.635 4.557 0 50 IJAA Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 19731624 SEMYESNRFJUOCS-NRFANRHFSA-N 431.536 4.873 0 50 IJAA CN1CCN(C(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 55480090 UDQVONKYWXYONM-GOSISDBHSA-N 439.625 4.539 0 50 IJAA CC(C)N1CC[C@@H](NCC(=O)Nc2ccnn2C2CCCC2)[C@@H]1c1ccc(Cl)c(F)c1 170616756 MPAJUUVDBCZPTE-OFNKIYASSA-N 447.986 4.543 0 50 IJAA Cc1cc2oc(=O)c3c(c2c2c1[C@H](c1cc4ccccc4nc1N(C)C)CC(=O)O2)CCC3 263586942 ZXIQFUPNROHRGG-SFHVURJKSA-N 440.499 4.645 0 50 IJAA biogenic CCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12 952963441 KALOVKQPPBYXFS-JOCHJYFZSA-N 434.536 4.793 0 50 IJAA COC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@H](C)C2 652978 DQKJAMIWMYTUNN-JTQLQIEISA-N 425.453 4.522 0 50 IJAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 885151 HYNXVWWGIOTYPN-UHFFFAOYSA-N 444.556 4.712 0 50 IJAA CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 951417 WWZWHHOJQUVZCA-QHCPKHFHSA-N 426.516 4.657 0 50 IJAA Cc1ccc(NC(=O)CSc2nnc([C@@H](O)c3ccccc3)n2-c2ccccc2)c(C)c1 1127765 KZVRDORGEBYLDW-QHCPKHFHSA-N 444.560 4.697 0 50 IJAA CC(C)c1ccc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)cc1 2730011 YEVHFNLQYHYULC-UHFFFAOYSA-N 442.357 4.778 0 50 IJAA O=C(NC1CCCCCCCCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 5065664 DGZASVNNVBYIPW-UHFFFAOYSA-N 434.646 4.877 0 50 IJAA O=C(CSc1nnc(-c2cccnc2)o1)Nc1cccc(Cl)c1N1CCCCC1 8715387 ZBEHQKAMBCAWMP-UHFFFAOYSA-N 429.933 4.506 0 50 IJAA O=C(N[C@H]1CCCN(Cc2ccccn2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 11821788 ZRKINYXQNPQHBK-KRWDZBQOSA-N 431.380 4.514 0 50 IJAA COc1cc(F)ccc1CN1CCC(C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1 11937752 UMWGOJZIKKYVDB-UHFFFAOYSA-N 435.499 4.872 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(C)s2)CC1 12593164 BGZACJYBYUSJQN-UHFFFAOYSA-N 425.558 4.743 0 50 IJAA COCc1cc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)ccc1OC 12744486 VZCBNSOFBYOTBH-NRFANRHFSA-N 434.536 4.952 0 50 IJAA O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 15931300 RYRNFUDALUUFKM-UXHICEINSA-N 426.442 4.742 0 50 IJAA COc1ccccc1-c1cc(C(=O)N2CCC3(CC2)OCCO3)c2cc(Cl)ccc2n1 16392267 ZIKDCKQGIIJYAQ-UHFFFAOYSA-N 438.911 4.543 0 50 IJAA c1ccc(CC[C@H]2COC(c3cccc(C4=N[C@@H](CCc5ccccc5)CO4)n3)=N2)cc1 43763954 IYRZZMJRGHERQU-GOTSBHOMSA-N 425.532 4.638 0 50 IJAA O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)c1ccc(Br)cc1 135746217 CMCWEFUSUQTTGL-IDPBPBMLSA-N 441.321 4.720 0 50 IJAA CCn1ccnc1[C@H]1CCCCN1c1nc(-c2cnccn2)nc2sc3c(c12)CCCC3 225478946 YRGZMJSWRIVEPT-GOSISDBHSA-N 445.596 4.975 0 50 IJAA Cc1ccc(N2O[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]2c2ccc(Cl)cc2)cc1 238923845 PMGVEKQRRLEQFH-ZLNRFVROSA-N 432.907 4.695 0 50 IJAA C[C@H](Nc1ncnc2ccc(I)cc12)c1cccc(-n2ccnc2)c1 463028358 KKOXVSKMKIAOSY-ZDUSSCGKSA-N 441.276 4.593 0 50 IJAA C[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)[C@@H](C)c1ccccc1C(F)(F)F 1458050574 MFHLIGFLZCBFML-CVEARBPZSA-N 429.442 4.996 0 50 IJAA CCOc1ccccc1OCc1nn2c(CSCCc3ccccc3)nnc2s1 1857795473 GEKPBKJZKPDOJM-UHFFFAOYSA-N 426.567 4.639 0 50 IJAA Cc1nc(-c2ccc(CCNC(=O)[C@@H](C)Cn3nc(C(F)(F)F)cc3C)s2)cs1 1875316217 BGLORBMXQKUQJV-NSHDSACASA-N 442.532 4.699 0 50 IJAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1C 622455 SNARKIOPEACBGK-UHFFFAOYSA-N 440.308 4.651 0 50 IJAA O=C(OCc1ccccc1)c1ccc2c(c1)C(=O)N(c1nc(-c3ccccc3)cs1)C2=O 1159471 WBHKBHYURWCYPP-UHFFFAOYSA-N 440.480 4.968 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1c(NC(C)=O)sc2c1CC[C@@H](C(C)(C)C)C2 2182419 BOOHHCJJJPERDK-CQSZACIVSA-N 428.554 4.896 0 50 IJAA CCCOc1c(Cl)cc(C(=O)Nc2ccccc2I)cc1OC 2865941 SEKUMVRXBZOZAG-UHFFFAOYSA-N 445.684 4.994 0 50 IJAA Cn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)nnc1-c1ccccc1 2882811 GNAZTCAVDCAUBI-PKOBYXMFSA-N 432.574 4.576 0 50 IJAA O=C(NCCc1ccccc1)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 4616126 XHAVSOHOQLIVKI-UHFFFAOYSA-N 428.576 4.837 0 50 IJAA CC[C@H](NC(=O)CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)C12CC3CC(CC(C3)C1)C2 12185975 XPBQKOYXKADBKL-PKDHNDDRSA-N 440.603 4.908 0 50 IJAA COc1ccc([C@H](C)N(C)C(=O)[C@@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)cc1 12203941 FWRJSGPXVUNVRZ-PZJWPPBQSA-N 432.568 4.691 0 50 IJAA CN(C)C(=O)c1ccc(N2CCC(NCC[C@@H](c3ccccc3)c3ccco3)CC2)cc1 12247412 IMNHYHBUYQHWSL-VWLOTQADSA-N 431.580 4.762 0 50 IJAA Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCc1noc(-c2ccc(Cl)cc2F)n1 225662732 SLBVCYPULMBWBQ-UHFFFAOYSA-N 446.269 4.607 0 50 IJAA O=C(Nc1nnc(SCN2Cc3ccccc3C2)s1)c1ccccc1C(F)(F)F 1857800164 DIEFUDAWTPVBAE-UHFFFAOYSA-N 436.484 4.875 0 50 IJAA Cc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cnn(-c3nccs3)c2)cc1 2325706454 KPKVPMHIHPNQDQ-UHFFFAOYSA-N 449.561 4.620 0 50 IJAA CCCCc1ccc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)c3ccc(C)s3)CC2)cc1 2332238951 RELWQPPTSCIDBB-SSEXGKCCSA-N 446.638 4.942 0 50 IJAA O=C(c1c[nH]c2ccccc12)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356147833 RPRCWCLYUIGPEL-PXTBKIQTSA-N 433.596 4.980 0 50 IJAA CCc1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 1073167 UEXWXVDPXCIPNP-UHFFFAOYSA-N 435.760 4.614 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 1154449 NYUUEQBYLYOVTD-UHFFFAOYSA-N 433.744 4.684 0 50 IJAA Cc1ccc(-n2cccn2)c(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c1 12718264 DFOLEKMBWZKKCD-UHFFFAOYSA-N 434.559 4.628 0 50 IJAA Cc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 14989601 NGSSZVGRHJFFIJ-AREMUKBSSA-N 444.623 4.632 0 50 IJAA CCOCc1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)ccc1OC 15078512 ZKHALQUKJLZQRJ-SANMLTNESA-N 444.660 4.867 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 17099790 QBDAERFSTQISKY-CABCVRRESA-N 435.929 4.993 0 50 IJAA CSc1cccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)c1 33326800 GAGKFEYGGZZJFY-UHFFFAOYSA-N 448.596 4.913 0 50 IJAA O=C(N[C@H](c1cccc(F)c1)c1cccc(Cl)c1)c1ccc2nnc(C(F)F)n2c1 1323839359 ZTXWKHZCSISUJF-SFHVURJKSA-N 430.817 4.979 0 50 IJAA C[C@@H](NC(=O)Nc1ccc(OCC(=O)N(C)C)c(Cl)c1)c1cccc(C(F)(F)F)c1 1875258858 QKSIBACXYIKYPP-GFCCVEGCSA-N 443.853 4.709 0 50 IJAA C[C@@]1(n2nc(C3CCCC3)nc2-c2cc3c(s2)CCCCCC3)CCS(=O)(=O)C1 1875348430 QGJXIZSDAYXYET-JOCHJYFZSA-N 433.643 4.857 0 50 IJAA O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2 1052920 MEILBPKNWUNKKU-UHFFFAOYSA-N 440.502 4.577 0 50 IJAA CC(=O)O[C@H](COc1ccc2ccccc2c1Br)Cn1cnc2ccccc21 1108395 HIVIFKNUNAIAEW-KRWDZBQOSA-N 439.309 4.963 0 50 IJAA Cc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 1133674 WRPPPEFNVQNNKJ-IBGZPJMESA-N 438.549 4.889 0 50 IJAA CCOc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2cccnc2)cc1 8970440 RJBJMZOIVADTJU-UHFFFAOYSA-N 428.521 4.897 0 50 IJAA O=C(Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1Cl 12376411 HRAYZUDICTWMIJ-UHFFFAOYSA-N 433.939 4.550 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 17095442 XQRUKEZXUUSAGQ-IRXDYDNUSA-N 427.522 4.896 0 50 IJAA Cc1sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 19632177 BDRNUQZEXBLGHR-DLBZAZTESA-N 440.565 4.725 0 50 IJAA O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 100769285 QVDWPEGCZKVFHN-ICDLNFDHSA-N 435.351 4.522 0 50 IJAA Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccc(N2CCCC2=O)c1)[C@@H]1CCC[C@@H](C)C1 229811807 IZMPDZQEDANOIS-RQBNJVACSA-N 447.579 4.744 0 50 IJAA O=C(O)Cc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC2 238106149 DDSOVWRIPOZADF-UHFFFAOYSA-N 430.291 4.547 0 50 IJAA O=C(Nc1ccc2c(c1)C[C@@H](O)C2)Nc1nc(Cc2ccccc2Br)cs1 1875257741 ILHDEQSWEZQGHC-KRWDZBQOSA-N 444.354 4.600 0 50 IJAA O=C(N[C@@H](c1ccccc1)[C@H]1CCCO1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325703695 NJIULTHAKWVCII-GGAORHGYSA-N 440.503 4.812 0 50 IJAA COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC 855134 JMGHPNRXTSRKCR-QHCPKHFHSA-N 441.574 4.807 0 50 IJAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CC[C@@H](C(C)(C)C)C2 920985 FRQYQUIWWPTLAX-QGZVFWFLSA-N 440.609 4.932 0 50 IJAA C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2555094 UCDMMWCWPVCHLL-OSPHWJPCSA-N 431.488 4.584 0 50 IJAA C[C@H](OCc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2560730 UCDMMWCWPVCHLL-BXKMTCNYSA-N 431.488 4.584 0 50 IJAA in-vitro COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1 11949104 HYVCYHAHRWRHEE-UHFFFAOYSA-N 438.612 4.743 0 50 IJAA Cc1ccsc1C(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12437406 OGGAFNSYYOLYDV-DEOSSOPVSA-N 438.637 4.557 0 50 IJAA CCCn1ncc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c1C 20513378 LDVSCPRIYRVWGN-DEOSSOPVSA-N 429.697 4.544 0 50 IJAA c1ccc(C2CCC(CN3C[C@H]4CCC[C@@]4(c4nc(-c5cnccn5)no4)C3)CC2)cc1 252480827 CEHPFXXRTMVVNM-SYPWUMLFSA-N 429.568 4.854 0 50 IJAA Fc1ccccc1[C@@H]1Cn2cnc(-c3nc(-c4cccc(Br)c4)no3)c2CO1 263616685 KAWHNKASSLWYOH-KRWDZBQOSA-N 441.260 4.773 0 50 IJAA COc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)cc1OC 263619215 XMMNUSVFLFILQY-HXUWFJFHSA-N 438.871 4.542 0 50 IJAA COc1cc(C(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@H]2C)nn1C 475489982 XHHVKUVZXRNUHT-PBHICJAKSA-N 434.927 4.912 0 50 IJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2)cc1 1049080 XLXHOMRBGBHWCH-UHFFFAOYSA-N 432.904 4.770 0 50 IJAA O=C(Cn1c(-c2cncs2)nc2ccccc21)Nc1ccc(OC(F)(F)Cl)cc1 1425459 HNDCYZBWBZLZRN-UHFFFAOYSA-N 434.855 4.966 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 2873728 VMLAWIAOMPQFFC-MAUKXSAKSA-N 430.386 4.524 0 50 IJAA Cn1cccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)[nH]n1 12317551 DVJLOUZOFMYLQK-RUZDIDTESA-N 439.494 4.824 0 50 IJAA CSc1ccc2cc(CNCCn3cncn3)c(OCc3ccccc3Cl)nc2c1 14978776 LOHMKBOTRPAZKS-UHFFFAOYSA-N 439.972 4.570 0 50 IJAA O=C(NCc1ccccc1)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1 15685122 CJTBMONJLQJUAH-RCCKNPSSSA-N 435.321 4.536 0 50 IJAA CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)c(C)n1 20608121 LNZGVMQPZOSSNO-UHFFFAOYSA-N 429.561 4.865 0 50 IJAA COc1cccc(NC(=O)c2c(F)c(F)c(C(=O)Nc3cccc(OC)c3)c(F)c2F)c1 22590275 OYHLTKVJGRQOJZ-UHFFFAOYSA-N 448.372 4.765 0 50 IJAA O=c1c(CN2CCN(C/C=C/c3ccccc3)CC2)coc2c(Cl)cc(Cl)cc12 23281486 RUVCDANTFRSZBP-QPJJXVBHSA-N 429.347 4.931 0 50 IJAA O=C(c1cccc(Cn2cccn2)c1)N1CCC[C@H]2CN(C/C=C/c3ccccc3)CC[C@@H]21 43619850 MSNKROXWCMSUHR-QFKVLNLFSA-N 440.591 4.571 0 50 IJAA COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 135756168 AQPFGMRILAIOMH-CWLKWCNXSA-N 427.522 4.504 0 50 IJAA Cc1nc(-c2ccccc2)c(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)s1 302760351 BJOWKESTPAXCAH-FQEVSTJZSA-N 433.577 4.837 0 50 IJAA Cc1ccc([C@H](C)N(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(C)c1 499463348 OPZHJVJQFGJBLM-FQEVSTJZSA-N 436.577 4.962 0 50 IJAA CC[C@H](CC1CCCCC1)C(=O)N1CCCC[C@]2(CCN(c3cc(O)nc(C)n3)C2)C1 1875336602 HVRDLSRYXOBSQW-PXDATVDWSA-N 428.621 4.696 0 50 IJAA O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(O)c1)c1ccc(Cl)cc1 690330 QCYHKBURZWATKM-UHFFFAOYSA-N 426.885 4.533 0 50 IJAA CC(C)Oc1ccc(Cc2nnc(S[C@H](C)C(=O)O)n2Cc2ccccc2)cc1Cl 1068134 JFVSFHZSNFIDLJ-OAHLLOKOSA-N 445.972 4.923 0 50 IJAA CN(c1ccccc1C(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1 1127375 XUHQNKIEJRCTJK-UHFFFAOYSA-N 445.338 4.527 0 50 IJAA COc1ccc2c(c1)C1=C([C@@H](c3ccccc3F)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=N1 2542246 ANMWZQSRUSFVKA-DNQXCXABSA-N 444.441 4.778 0 50 IJAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 2883379 HRHFHEMBPYTSSB-CQSZACIVSA-N 435.387 4.849 0 50 IJAA CC(C)Oc1ccc(CNC[C@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1 5230903 NRARPXMUASFVEM-SHQCIBLASA-N 425.613 4.990 0 50 IJAA CC[C@@H](NC(=O)[C@]1(C)CC1(Br)Br)C12CC3CC(CC(C3)C1)C2 8454315 VSGHKYNDRFWKGI-KHLCZAGTSA-N 433.228 4.994 0 50 IJAA COc1ccc(CCN2CCC(CN(C)Cc3cnc(-c4cccc(C)c4)nc3)CC2)cc1 11717693 OWNGQVDOWAMDQV-UHFFFAOYSA-N 444.623 4.847 0 50 IJAA c1ccc(C(c2ccccc2)c2noc(CN3CCC[C@H](OCc4ccccn4)C3)n2)cc1 11821319 FWOOSYZLWBWYOQ-DEOSSOPVSA-N 440.547 4.826 0 50 IJAA Cc1c(C(=O)N[C@H](c2ccccn2)C(F)(F)F)sc2ncnc(NCc3ccco3)c12 12247354 OXOCEFOIQBEWMS-MRXNPFEDSA-N 447.442 4.633 0 50 IJAA CCOc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 13009747 IPDIKYZZGALEOJ-UHFFFAOYSA-N 442.523 4.982 0 50 IJAA COc1ccc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)cc1OC 14992865 RXBDXMGWAPFBTC-HXUWFJFHSA-N 438.597 4.504 0 50 IJAA CCOc1ccccc1N1CCN(Cc2nc(-c3ccc(OC)c(C)c3C)oc2C)CC1 55307857 NHSQNYQKPZIZKY-UHFFFAOYSA-N 435.568 4.996 0 50 IJAA Sc1nnc(-c2ccc(-c3nc(-c4cccc(OCc5cccnc5)c4)no3)cc2)o1 170606760 WNBQHEHTYBDDNX-UHFFFAOYSA-N 429.461 4.716 0 50 IJAA CC(C)(C)c1ccc(OC(=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 239235763 WQMBMAXTGAIWFA-FMWSTDPOSA-N 441.527 4.761 0 50 IJAA O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)C1(c2ccccc2)CCOCC1 252506959 WDRGCVFTBWWAKA-XMMPIXPASA-N 425.532 4.711 0 50 IJAA CCC(CC)[C@@H]1C[C@H](NC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)CCO1 252512116 MSCMJAOKTIGABD-FSNSLZAISA-N 444.616 4.569 0 50 IJAA O=C(CCc1ncc(-c2ccccc2)o1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 263585219 GLVLQZBZBWXKIK-OJXRJRMYSA-N 431.580 4.696 0 50 IJAA biogenic C[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(S(N)(=O)=O)c1 497804107 AOPAOBITYXKUTG-CQSZACIVSA-N 448.466 4.511 0 50 IJAA COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1ccc(Br)cc1 918198887 QONQCAFZHZBMKM-OAQYLSRUSA-N 442.353 4.860 0 50 IJAA C[C@@]1(O)CCOC2(CCN(C(=O)c3ccccc3SCc3ccc(F)cc3)CC2)C1 1704303354 IDFWZOHADNMMHA-HSZRJFAPSA-N 429.557 4.654 0 50 IJAA CCSc1ccc(C(=O)N2CCC3(CC2)CC(NC(=O)c2c(C)oc(C)c2C)C3)cn1 1875326295 OXGGAUONURCBHJ-UHFFFAOYSA-N 441.597 4.527 0 50 IJAA O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 663543 UYEWDPJAFUDTGQ-UDWIEESQSA-N 448.862 4.715 0 50 IJAA aggregator Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1 1098768 HSHSTFFSSBLZJL-UHFFFAOYSA-N 435.940 4.818 0 50 IJAA COCCNC(=O)c1c(NC(=O)c2oc3ccc(C)cc3c2C)sc2c1CCCC2 2842762 QFTXMESFLBYEQI-UHFFFAOYSA-N 426.538 4.618 0 50 IJAA COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)c1 2865794 BWDUSXWXEHGKOX-UHFFFAOYSA-N 446.532 4.630 0 50 IJAA C[C@H](CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1)c1ccccc1 11753506 SWJFSHYCWPVQNZ-OAQYLSRUSA-N 429.564 4.659 0 50 IJAA Cc1cc(C)c(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)[nH]1 12003517 GMZVERZNWOBHBX-QHCPKHFHSA-N 449.620 4.929 0 50 IJAA COc1ccc(-c2noc(CN3CCC[C@@]4(CCCN(Cc5ccccc5)C4)C3)n2)cc1 12072553 IFUABTPDOPMCRN-AREMUKBSSA-N 432.568 4.623 0 50 IJAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2nc3ccccc3n2C)cc1O 12431685 DMHMYVVYHGRLIM-SANMLTNESA-N 438.531 4.917 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2nc3ccccc3[nH]2)C1 12433842 XGMVDWPIMWACKL-INIZCTEOSA-N 426.948 4.856 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cccc(C(C)=O)c2)CC1 14961228 FQRGNEFPLCVNQB-UHFFFAOYSA-N 447.539 4.575 0 50 IJAA Cc1cccn2c(CN(C)Cc3nc4ccccc4s3)c(C(=O)N3CCCCC3)nc12 20914500 UGOGRGYATNPGMQ-UHFFFAOYSA-N 433.581 4.511 0 50 IJAA CCN1c2cc(C(=O)NCc3ccc(F)cc3Cl)ccc2C(=O)N2CCCCC[C@@H]21 169766477 XSYIGXIZSIRKFD-OAQYLSRUSA-N 429.923 4.591 0 50 IJAA Cc1cc(O[C@H]2CCN(C)C2=O)ccc1NC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C 225610759 KKBDMYDORLGJBR-DFBJGRDBSA-N 445.563 4.884 0 50 IJAA O=C(Oc1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 238997270 ADCXVHABALUTMP-IJPOMDLSSA-N 435.479 4.617 0 50 IJAA COc1ccccc1-c1nn(-c2ccccc2)cc1[C@H]1CC(c2ccco2)=NN1C(C)=O 253433171 SUQSMLGKIWDLBO-JOCHJYFZSA-N 426.476 4.839 0 50 IJAA C[C@H](CNc1cc(C(F)(F)F)nc(-c2cccnc2)n1)c1nc(-c2ccccc2)no1 301860293 DLQGVBHZXUBXJX-CYBMUJFWSA-N 426.402 4.823 0 50 IJAA COc1ccc([C@H]2C[C@H](C)N(C(=O)Cn3c(-c4scnc4C)nc4ccccc43)C2)cc1 1875260741 RWVQUJKNLFEESU-LPHOPBHVSA-N 446.576 4.881 0 50 IJAA CC(C)(C)c1nc2cc(NC(=O)[C@]3(N)CCc4cc(Br)ccc4C3)ccc2o1 1875362513 IEMYEIPFWSENIG-QFIPXVFZSA-N 442.357 4.713 0 50 IJAA O=C(Cc1cccnc1)N1CCC[C@@H]([C@@H]2CCN(C(=O)c3ccc(C4CCCC4)cc3)C2)C1 2325818083 ZIIDKZFCJDOFPH-CLJLJLNGSA-N 445.607 4.683 0 50 IJAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 660169 PQOCUHCSEXIMOG-UHFFFAOYSA-N 447.771 4.686 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccccc3c2=O)cc1 1088869 ASDRACHVKOFWMS-UHFFFAOYSA-N 433.508 4.872 0 50 IJAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 1166440 LWJVCOCFORHYPM-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1 1172565 ZPYAFZPYEHIAGV-GOSISDBHSA-N 441.483 4.841 0 50 IJAA CC(C)(C)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 1250691 SEBBIJBINXISCD-UHFFFAOYSA-N 431.359 4.799 0 50 IJAA CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1 2849126 YXGVUCOMMHMDTP-UHFFFAOYSA-N 432.501 4.749 0 50 IJAA COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NC(C)(C)C 4223012 NDCGYKFGYLNZCW-GWKODMSMSA-N 428.617 4.683 0 50 IJAA COc1cccc(CCN2C(=O)CC[C@@H]3CN(Cc4ccccc4C(F)(F)F)CC[C@@H]32)c1 12217482 RDZMEJCOCDJXHS-OFNKIYASSA-N 446.513 4.770 0 50 IJAA Cn1cnnc1Sc1ccc(CN2CCC[C@H](C(=O)c3cccc4ccccc34)C2)o1 12458368 ZIQNWUQJZJMKEF-SFHVURJKSA-N 432.549 4.807 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2cccc3c2oc2ccccc23)CC1)[C@@H]1CCOC1 12592198 BHABHDGDQIBJIQ-LJQANCHMSA-N 444.535 4.595 0 50 IJAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)C)s1 13961411 ZDKXIGDRUGYRHO-UHFFFAOYSA-N 426.542 4.861 0 50 IJAA CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 16285908 KWCUNZMQVQPIRQ-UHFFFAOYSA-N 437.927 4.911 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1C 16392142 MYXGZPZLKOEZMN-UHFFFAOYSA-N 425.326 4.754 0 50 IJAA CC1(C)Cc2c(sc3ncn4nc(-c5ccccc5Br)nc4c23)C(C)(C)N1 19771506 DIQDXGGXYJARNG-UHFFFAOYSA-N 442.386 4.928 0 50 IJAA C[C@@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1nc2ccccc2o1 170591789 XAIKLOWBVSBARI-OAHLLOKOSA-N 428.444 4.662 0 50 IJAA Cc1ccccc1[C@@H](C)CC(=O)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 170629125 YDNCIVMAPTWPIY-IRXDYDNUSA-N 430.474 4.956 0 50 IJAA Cc1ccc(-c2csc(/C=C3/SCC(=O)N3CC(=O)N3[C@H](C)CCC[C@H]3C)n2)cc1 254446798 MQYQSXHZQVTKEY-SFILWBCBSA-N 441.622 4.782 0 50 IJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc3cccnc23)c2ccccc21 263588902 ZPEUDWKSOGFZIW-NRFANRHFSA-N 444.535 4.801 0 50 IJAA Cc1c(C(=O)N2C[C@@H](c3ccccc3)c3ccccc32)nnn1-c1cccc2cnccc12 436267594 XUMGXOWOVNMXRK-QHCPKHFHSA-N 431.499 4.916 0 50 IJAA CC1(C)CCc2nc(O)c(C(=O)Nc3nnc([C@H]4CCCc5ccccc54)s3)cc2C1 1320772769 GSCBWKXJVQIOTN-KRWDZBQOSA-N 434.565 4.874 0 50 IJAA Cc1cn2c(=O)cc(COC(=O)[C@H](Cc3ccc(Cl)cc3)c3ccccc3)nc2s1 1875362921 YYJUQYWFNUDJCO-HXUWFJFHSA-N 438.936 4.788 0 50 IJAA Cn1ncc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c1-c1ccc(F)cc1F 2325822712 KCAAKBHTNRMMRP-UHFFFAOYSA-N 431.870 4.702 0 50 IJAA Cc1cc(C)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c(C)c1 1118245 YHCUFVZMZMRIJB-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1nccs1 2860989 QXPMBZGGVKRKCH-UHFFFAOYSA-N 445.353 4.575 0 50 IJAA Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(C)c(C)cc3Br)n2)cc1 6857871 JZOYPDWQRDGIOT-UHFFFAOYSA-N 431.359 4.890 0 50 IJAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@@H](CNC(=O)C24CC5CC(CC(C5)C2)C4)O3)n1 12055186 JTDHOJBQNGKSBN-DHMAKMBKSA-N 435.543 4.536 0 50 IJAA CC(C)Oc1ccc(CN[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cc1CO 12074074 UHDWDJSPUSJWDH-QFIPXVFZSA-N 427.495 4.597 0 50 IJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(Cc2ccc(CO)o2)C1 12209099 CJVUOVUVBAKMCM-FQEVSTJZSA-N 429.520 4.771 0 50 IJAA CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]2C1 100830067 GJCSTILUVXXYAX-IAGOWNOFSA-N 428.410 4.803 0 50 IJAA CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 238739771 RIPKCRCUFJSKKD-VMRICSQBSA-N 442.552 4.707 0 50 IJAA O=C(N[C@H](Cc1cccc(Br)c1)CC1CC1)c1cc2ccccc2nc1O 475873811 BKCJLQZEYCLCHT-SFHVURJKSA-N 425.326 4.844 0 50 IJAA O=C(Nc1c(C(=O)Nc2ccccc2)oc2ccccc12)c1ccc(N2CCOCC2)cc1 828158025 STZIMMLGKGETAL-UHFFFAOYSA-N 441.487 4.774 0 50 IJAA CCn1c(CNC(=O)NC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21 919792703 XQLPJKLEFKWGDO-UHFFFAOYSA-N 433.600 4.822 0 50 IJAA CN1CCC[C@H](c2nnc3sc(-c4cccc(OCc5ccccc5Cl)c4)nn23)C1 951726635 GCKWANVUEYAOTJ-INIZCTEOSA-N 439.972 4.894 0 50 IJAA O=C(Nc1ccc(F)c(Cl)c1)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1 1875258666 BPKPFJGDKPEIJC-UHFFFAOYSA-N 443.828 4.878 0 50 IJAA Cc1ccnc(Oc2cc(NC(=O)NC[C@@H](CO)Cc3cc(F)ccc3F)ccc2C)c1 1875264557 BLKUWGXADLPNEY-KRWDZBQOSA-N 441.478 4.742 0 50 IJAA O=C(c1n[nH]c2cc(Br)ccc12)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822872 SYQOUUYCVHMRKD-UHFFFAOYSA-N 434.721 4.662 0 50 IJAA COc1cc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c(OC)cc1Cl 986439 NORXQKVEFZGHKZ-UHFFFAOYSA-N 426.369 4.530 0 50 IJAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2ccccc2)C(C)C)cc1 1149132 WEVJGYMZLHFLLR-HSZRJFAPSA-N 429.520 4.640 0 50 IJAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1 2866778 JOKDXHDOCZQOPP-UHFFFAOYSA-N 430.529 4.846 0 50 IJAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1Cl 3142358 LXIZSCYFRGZRIS-CQSZACIVSA-N 437.179 4.753 0 50 IJAA CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 8591710 GKQPIVBSQZDKRG-UHFFFAOYSA-N 428.304 4.798 0 50 IJAA Cc1ccc(C)c(-n2cc(CN3CCC(C(=O)N4CCCC4)CC3)c(-c3ccccc3)n2)c1 11662755 KQKUUFOQBOCRSR-UHFFFAOYSA-N 442.607 4.991 0 50 IJAA COc1ccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c(OC)c1OC 11816979 ZXLOVQQNWVJKPM-IBGZPJMESA-N 449.551 4.650 0 50 IJAA C[C@@H](Cc1cccnc1)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 11820958 UYVPZNWTKYYVDR-SFHVURJKSA-N 442.003 4.882 0 50 IJAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1ccc(F)cc1Cl 12004079 PENTVAJXUVMRFP-UHFFFAOYSA-N 436.930 4.619 0 50 IJAA CC1CCN(C(=O)CC[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]2N2CCCC2)CC1 14958070 KXHBEWVDEGOFSG-LADGPHEKSA-N 432.052 4.665 0 50 IJAA COc1ccc(CN(C)CC2CCN(Cc3ccc(C)o3)CC2)cc1CN1CCCC1 15071529 BSNNIAIVUJJTRU-UHFFFAOYSA-N 425.617 4.536 0 50 IJAA COc1ccc(C2=NN3COc4c(Br)cc(Br)cc4[C@@H]3C2)cc1 25586525 VJDYAUDZDBURPT-INIZCTEOSA-N 438.119 4.721 0 50 IJAA COC(=O)[C@H]1Cc2ccc(S(=O)(=O)N[C@H](c3ccc(C(C)(C)C)cc3)C(C)C)cc2C1 1875343350 YHKHNCWEWBQJMR-REWPJTCUSA-N 443.609 4.548 0 50 IJAA C[C@@H](CCC(=O)N1C[C@@H](Cc2ccccc2)[C@H](C(=O)O)C1)c1ccc(Br)cc1 2325851961 OEWDLQRZSATZBR-LDQXTDLNSA-N 444.369 4.735 0 50 IJAA Cc1c(C(=O)O[C@H]2CCOc3ccc(Br)cc32)cnn1-c1ccccc1F 2325862409 STAZKZPCZDOKDE-IBGZPJMESA-N 431.261 4.763 0 50 IJAA Cc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccccc2)C(C)C)cc1 1175473 RVPZNZGEBWFUKF-HSZRJFAPSA-N 429.520 4.640 0 50 IJAA O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 2756397 RYRNFUDALUUFKM-PMACEKPBSA-N 426.442 4.742 0 50 IJAA O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCCc2ccccc21 2850353 QVNXIEUUVASGCA-UHFFFAOYSA-N 426.925 4.734 0 50 IJAA CCOc1ccccc1CN1CCC(n2nccc2NC(=O)Nc2ccccc2OC)CC1 11954166 GWDLCZKOWVFUDY-UHFFFAOYSA-N 449.555 4.772 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1cc(=O)c2ccccc2o1 12385891 XTGSAAYEBCOJEF-IBGZPJMESA-N 427.504 4.731 0 50 IJAA Cc1cc(=O)c(C(=O)N(C)CC(C)C)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2 12470459 ARDXSNOSMWWVOL-HSZRJFAPSA-N 433.577 4.658 0 50 IJAA COc1ccc(-c2nc(CN(Cc3c(C)nn(C)c3C)C(C)C)c(C)o2)c(OC)c1C 14954735 YXLSDFZURCMKIP-UHFFFAOYSA-N 426.561 4.737 0 50 IJAA CCCCOc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1C 231426799 DZUNHORNSDUPFE-UHFFFAOYSA-N 436.577 4.973 0 50 IJAA Fc1cccc(-c2nnc([C@@H]3CC34CCN(c3ncnc5cc(F)c(F)cc35)CC4)o2)c1 2325737361 PITSBVWURNCDLA-INIZCTEOSA-N 437.425 4.871 0 50 IJAA CC(C)(C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc12 2325823322 NNQWXKPJDCMYDO-UHFFFAOYSA-N 444.531 4.723 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCOCC2)C1 920997 PXZHIRCJIMUWDR-CQSZACIVSA-N 432.611 4.685 0 50 IJAA COc1cc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)c(OC)cc1Cl 943524 CMLOHJTVWQUJLP-FNORWQNLSA-N 426.694 4.780 0 50 IJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1cccs1 1107193 ZZYRDOTZUCMMPG-UHFFFAOYSA-N 427.522 4.645 0 50 IJAA CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(C)=O)c2ccccc2CC3)cc1 1108285 OBGMWRISWLKYKS-UHFFFAOYSA-N 438.574 4.993 0 50 IJAA O=C(CCc1ccccc1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 1126171 ZIDVFLUUUDRSEE-UHFFFAOYSA-N 428.513 4.906 0 50 IJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc(OCC)c1OCC 1172370 ZTIAHUZKIGRAIL-UHFFFAOYSA-N 436.961 4.971 0 50 IJAA COCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 2875897 RXHNEULARDERFU-UHFFFAOYSA-N 434.561 4.916 0 50 IJAA O=C(c1cncs1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 15006616 LNIZTYQXLGFBBL-NRFANRHFSA-N 440.540 4.725 0 50 IJAA CCn1c(CCNC(=O)c2cccs2)nnc1SCc1ccc(Cl)c(Cl)c1 16361431 IETVMKPXKWMWOT-UHFFFAOYSA-N 441.409 4.931 0 50 IJAA CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1 34642570 KSERXGMCDHOLSS-LJQANCHMSA-N 433.339 4.667 0 50 IJAA investigational O=c1cc(CN2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)c2cc3c(cc2o1)CCC3 110475553 NVJQXQHGKGZHSC-LJQANCHMSA-N 445.494 4.850 0 50 IJAA O=C(NCCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2 169773990 KOQUBVALNALRII-VWLOTQADSA-N 439.559 4.887 0 50 IJAA Cc1ccc(COc2ccc(C[C@H](C)NC(=O)N(C)Cc3nncn3C(C)C)cc2)cc1 488609537 MNDXOWZDJCOLSR-FQEVSTJZSA-N 435.572 4.519 0 50 IJAA O=C(NCCc1nnc2n1CCCC2)c1cc(-c2cccc3ccccc23)nc2ccccc12 776206268 SARRHKFZSSGQGX-UHFFFAOYSA-N 447.542 4.955 0 50 IJAA COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)N[C@H](C)c2ccccc2)c1C 2881003 WPCOCMQWMQKRCK-CQSZACIVSA-N 440.496 4.726 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)Cc2n[nH]c3ccccc23)CC1 11661760 YKKOKQKRBVWMEG-UHFFFAOYSA-N 448.611 4.511 0 50 IJAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C(=O)/C=C/c1ccccc1)CC2 12129036 FOOZEUFOQDJGBU-AAJFVQQISA-N 442.603 4.957 0 50 IJAA c1ccc(-n2cc(CN3CCC[C@H](CN4CCCC4)C3)c(-c3ccc4c(c3)OCO4)n2)cc1 13596877 TXIMTUQQVICEGL-OAQYLSRUSA-N 444.579 4.576 0 50 IJAA O=C(NC[C@H]1CCC2(CCN(Cc3c(F)cccc3Cl)CC2)O1)c1cccc(F)c1 14879602 OKHMIZLYRUWKGS-GOSISDBHSA-N 434.914 4.562 0 50 IJAA Cc1ccc([C@@H](C)CCN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)o1 14983110 LGUTWROMXDUMPK-IBGZPJMESA-N 445.677 4.668 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239235497 WBVJKQKVGKIRCQ-DJIMGWMZSA-N 446.613 4.765 0 50 IJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 239432955 WZGPSKSACMITHU-YPAWHYETSA-N 434.517 4.588 0 50 IJAA CN1CC[C@H](Nc2ccc([C@H]3CC[C@H](N(C)C(=O)c4ccc(Cl)cc4)CC3)cc2)C1=O 252510593 AMSKQXNRAOUFKZ-TZYHBYERSA-N 439.987 4.781 0 50 IJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 253383320 LEHDGEHPOHUFBQ-AQWTWLKTSA-N 448.522 4.639 0 50 IJAA Cc1cc(NC(=O)C2CCCC2)sc1C(=O)N1CCC(c2ccccc2C(=O)O)CC1 1875264610 GWBFGPTZVMHGIN-UHFFFAOYSA-N 440.565 4.903 0 50 IJAA CC(C)C[C@@H](NC(=O)N=c1[nH]nc(C2CCOCC2)s1)c1cccc(C(F)(F)F)c1 1875320473 QWBWUWVXOJGHFL-MRXNPFEDSA-N 442.507 4.782 0 50 IJAA CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 1142672 HDCQGKCWUJVOQC-UHFFFAOYSA-N 448.972 4.505 0 50 IJAA C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3ncccc13)CCO2 12027049 JECNSOJTSSJEHB-MUUNZHRXSA-N 440.543 4.916 0 50 IJAA Cc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)/C=C/c3c(F)cccc3F)O2)CC1 12053272 IQZVIFHHUZAALZ-GLCJEOIMSA-N 440.534 4.616 0 50 IJAA CCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc12 238924261 RMLFKCDGCNEORG-SAABIXHNSA-N 443.540 4.900 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239433932 YTTQBINDFOXQJF-DJIMGWMZSA-N 444.597 4.541 0 50 IJAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)C(C)(C)C)[C@@H]2C1=O 245312330 UJXHMWBWBXEYSW-DXBBTUNJSA-N 448.950 4.779 0 50 IJAA CC(C)[C@@H](C(=O)O)N(Cc1ccncc1)C(=O)OCC1c2ccccc2-c2ccccc21 380887019 RBDXAVTXQJVJRP-DEOSSOPVSA-N 430.504 4.942 0 50 IJAA CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]12 1848443750 YHGXHXTZNBXLKF-ZNORSHHPSA-N 430.629 4.877 0 50 IJAA C[C@@H](C1CCCCC1)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 1875343275 VYSXRUWORMXLER-RTBURBONSA-N 434.646 4.975 0 50 IJAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 709175 BMBUUPOJSFKUHT-QGZVFWFLSA-N 445.544 4.904 0 50 IJAA O=S(=O)(c1ccccc1)c1ccc(-c2nnc(-c3ccc(Br)cc3)o2)cc1 827245 PJPKNAIZBGBURD-UHFFFAOYSA-N 441.306 4.999 0 50 IJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)c(C)c1 1170718 RWLAQDCHOMIIKA-MRXNPFEDSA-N 448.778 4.855 0 50 IJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1 8687032 ZSXIKEGUNOZZJM-MRXNPFEDSA-N 430.788 4.716 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(OC)c(C)c2C)CC1 12091044 MLQHVSGYRXZOCF-UHFFFAOYSA-N 448.567 4.607 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccs2)n1C[C@@H]1CCCO1 14889277 QLKWJCBVKBMSII-IBGZPJMESA-N 428.627 4.751 0 50 IJAA FC(F)(F)c1cccc(CNCc2cc3cc4c(cc3nc2N2CCCC2)OCO4)c1 14990041 AVCZFHDZPHTHOS-UHFFFAOYSA-N 429.442 4.872 0 50 IJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCC3)C1 19641807 GYHCBPRKEIHTBZ-ZWKOTPCHSA-N 444.597 4.685 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 19645439 IFIWAMBNKCVYDL-HUUCEWRRSA-N 446.956 4.972 0 50 IJAA COC(=O)[C@@H]1Cc2ccc(S(=O)(=O)N[C@@H](c3ccc(C(C)(C)C)cc3)C(C)C)cc2C1 1875343347 YHKHNCWEWBQJMR-NFBKMPQASA-N 443.609 4.548 0 50 IJAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2OC)CCC3)cc1 722359 YZNXVNLOWSCOAI-UHFFFAOYSA-N 436.533 4.688 0 50 IJAA C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 999536 BCKUTQGKCPYHSO-KGLIPLIRSA-N 428.458 4.774 0 50 IJAA COc1cccc(-c2ccc3c(N)c(C(=O)Nc4cc(OC)ccc4OC)sc3n2)c1 1026473 UZTRWXYRHMHFGZ-UHFFFAOYSA-N 435.505 4.824 0 50 IJAA COc1ccc(C(C)=O)cc1CSc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 1027229 ZDHQMBHWQJNYFD-QHCPKHFHSA-N 445.544 4.853 0 50 IJAA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)c1 1050706 UQCFJFGKOZMNTL-UHFFFAOYSA-N 440.308 4.791 0 50 IJAA O=C(Cc1cccc2ccccc12)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1118464 QZOHJDOSQGLPDP-UHFFFAOYSA-N 444.556 4.542 0 50 IJAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(OC)ccc2O[C@@H]3c2ccccc2)cc1 2542269 MGVISGQXIVLQPB-JWQCQUIFSA-N 438.487 4.508 0 50 IJAA C[C@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H](C)CN1C(=O)C12CC3CC(CC(C3)C1)C2 4893332 MSUDJJLYIIQOQD-SZCKOEFFSA-N 438.656 4.867 0 50 IJAA CC(C)Oc1ccc(CNC[C@@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1 5230897 NRARPXMUASFVEM-IGKIAQTJSA-N 425.613 4.990 0 50 IJAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cccn2-c2ccccn2)CC3)cc1 11790283 YXGNCJLOIIGMDU-QFIPXVFZSA-N 432.593 4.835 0 50 IJAA COc1ccccc1OCC(=O)NC[C@@H]1CCCN(Cc2ccc(C3CCCC3)s2)C1 14950335 UUBWUOAYFRHAGM-IBGZPJMESA-N 442.625 4.822 0 50 IJAA COc1ccc(-c2n[nH]c(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2)cc1 18250114 FWJJELBNUFFQBM-UHFFFAOYSA-N 437.550 4.643 0 50 IJAA CC(=O)c1s/c(=N\c2cccc(C)c2)n(C(=N)Nc2nc(C)c3ccccc3n2)c1C 253496044 ZPKYWHIWFWPNAX-RWEWTDSWSA-N 430.537 4.748 0 50 IJAA Fc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3CO2)cc1 263618004 QVHUMIYUBVZFEO-SFHVURJKSA-N 446.360 4.909 0 50 IJAA O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@H](c2ccccc2)[C@](F)(C(=O)O)C1 725240783 CARZRMFFHUTYEO-BVAGGSTKSA-N 431.463 4.828 0 50 IJAA CC(C)Cc1ccc([C@H](C)C(=O)NCc2noc(-c3cc4cc(Cl)ccn4n3)n2)cc1 1875358887 MPCDMVWEHIKUTP-HNNXBMFYSA-N 437.931 4.656 0 50 IJAA O=C(OCc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 992917 GGMLSVQBFAGBSA-UHFFFAOYSA-N 446.322 4.607 0 50 IJAA Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 8606524 WJUUHRHDGJFIEO-UHFFFAOYSA-N 427.346 4.574 0 50 IJAA Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)NCCc2ccccc2)cc1 8619587 LRMUKVINLMABEV-UHFFFAOYSA-N 427.573 4.980 0 50 IJAA CC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(F)cc3C)C2)c1C 11873224 BCDONEYYFMYQFX-GOSISDBHSA-N 427.520 4.553 0 50 IJAA O=C(/C=C/c1ccccc1Cl)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 12035290 WIVPFGLTQQQQIV-GLCJEOIMSA-N 442.962 4.822 0 50 IJAA Cc1ncoc1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12386272 RLRLEUCEANGGDI-LJQANCHMSA-N 428.492 4.622 0 50 IJAA O=C(CCC1CCN(C2CSCCSC2)CC1)N1CCC(Cc2ccccc2)CC1 12454248 ZNDWCCBUVMPUSG-UHFFFAOYSA-N 446.726 4.809 0 50 IJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN([C@H]2CCSC2)CC1 14986361 ZGYFJHSVHLGNDF-RBBKRZOGSA-N 432.630 4.788 0 50 IJAA Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC3)c1 17094968 FGHMQRKMWVTOIR-CVEARBPZSA-N 426.538 4.627 0 50 IJAA Cc1ccc(OCn2cc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)cn2)c(C)c1 20608203 PLCCOUMOYUPVEX-UHFFFAOYSA-N 449.458 4.756 0 50 IJAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc3c(c2)CCO3)CC1 20909088 PPDLPOMUFBTZPF-UHFFFAOYSA-N 431.540 4.608 0 50 IJAA COc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1 28704669 ZIZSHSPAAJIYOD-XKZIYDEJSA-N 446.503 4.826 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101304541 JDZVQNMSEINRDU-KDURUIRLSA-N 431.319 4.726 0 50 IJAA CCOc1ccc(-c2nc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)no2)cc1OCC 169755214 YZPJOHRHTNZCSO-OAHLLOKOSA-N 427.888 4.708 0 50 IJAA COc1cc(OC)cc([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)c1 225495099 UKQUZXHTAUIXPB-DEOSSOPVSA-N 436.533 4.552 0 50 IJAA CC(C)C(=O)N1CCC(C(=O)Nc2ccc3oc(SCc4ccccc4)nc3c2)CC1 253421680 AXXCIPPOOGYSSD-UHFFFAOYSA-N 437.565 4.953 0 50 IJAA COc1cccc(-c2nc(-c3c(C)nc4scc(C)n34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526863 CVHROSPLCJDZHH-UHFFFAOYSA-N 448.504 4.713 0 50 IJAA CCOc1ccccc1-c1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n[nH]1 2325822879 UFYXWPMJCGMDDF-UHFFFAOYSA-N 425.916 4.812 0 50 IJAA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(C)c1)C2=O)C(=O)c1ccccc1 1120391 SRDXFGDYXFXOPG-QHCPKHFHSA-N 441.483 4.922 0 50 IJAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1129308 DEWZTNFOJPVLHZ-UHFFFAOYSA-N 426.866 4.865 0 50 IJAA CN(C(=O)c1cc2cc(Br)cc(Br)c2oc1=O)C1CCCCC1 1430423 WZOACXZLNQNPMB-UHFFFAOYSA-N 443.135 4.723 0 50 IJAA CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1cccc2ccccc12 2353877 NCNXKHROOPHKLM-HXUWFJFHSA-N 444.556 4.775 0 50 IJAA COc1ccc(C(=O)N2CCC[C@H](c3ncncc3-c3ccccc3Cl)C2)cc1F 11880398 BSXGIMMISWLBAY-INIZCTEOSA-N 425.891 4.965 0 50 IJAA O=C(N[C@@H](NCc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 20027292 RVEJJHGZVWUNLM-OAHLLOKOSA-N 436.564 4.665 0 50 IJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 245254550 AARNTHXWEJZYEM-LVXARBLLSA-N 446.503 4.963 0 50 IJAA O=C(NCc1nnc(O)c2ccccc12)c1cc(-c2cc(Cl)cc(C(F)(F)F)c2)no1 2325806099 TZQJSTPVYBECMW-UHFFFAOYSA-N 448.788 4.593 0 50 IJAA COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1OC 798559 GPVBAZFMBAKVSI-UHFFFAOYSA-N 444.531 4.862 0 50 IJAA Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)c1 1060072 LTIXVNONCOALAI-DEOSSOPVSA-N 427.504 4.953 0 50 IJAA biogenic Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cccc3C)cc2)c(C)c1 1120150 HMZLKQXOYLQPPE-UHFFFAOYSA-N 438.549 4.739 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(F)cc2)cc1 1173365 CCLCVCOTAIETBP-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 2320488 BXIRFNUOFLMUSX-DQEYMECFSA-N 440.543 4.798 0 50 IJAA Cc1c(C(=O)N[C@@H](C)c2nccs2)sc2ncnc(NCc3ccccc3F)c12 11788603 JBXLLPSSLZGLLC-LBPRGKRZSA-N 427.530 4.698 0 50 IJAA COc1ccc(/C=C/CN2CCOc3c(cc(-c4cccc(OC)n4)cc3OC)C2)cc1 12245589 XNNCTVJOAJVJJO-AATRIKPKSA-N 432.520 4.682 0 50 IJAA CCn1nc(C)cc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 12590656 AEEVWTOOJLACAQ-MRXNPFEDSA-N 436.478 4.501 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@@H](C)c2nc(C)cs2)c1 12752015 JSKGBWVGTCLVPK-KRWDZBQOSA-N 443.613 4.737 0 50 IJAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cccc(Cl)c1Cl 16247270 HSWLLVBKQVRVSD-UHFFFAOYSA-N 432.303 4.707 0 50 IJAA COc1ccc(C[C@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 87492892 FRHSGZVWEBYEIV-XMMPIXPASA-N 431.488 4.572 0 50 IJAA biogenic,in-vitro CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 225539055 VQEVXRXQCZNQID-UHFFFAOYSA-N 437.005 4.681 0 50 IJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2C)cc1 238900002 HPEUIIQOVQZUHQ-ZRBLBEILSA-N 448.906 4.708 0 50 IJAA COc1ccc2oc([C@H](C)Nc3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)c(C)c2c1 301462581 ZSGWKMOTXXERAJ-NSHDSACASA-N 428.432 4.589 0 50 IJAA Fc1ccc2c(c1)OC[C@H](c1nc(-c3cccc(Cn4cnc5ccccc54)c3)no1)C2 904492014 COFVJLRUWZGBNP-LJQANCHMSA-N 426.451 4.992 0 50 IJAA CC(C)Oc1ccc([C@H](O)CNC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325740413 MQDWYKCDQSVGQV-ACMCKPEYSA-N 436.483 4.663 0 50 IJAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(NS(C)(=O)=O)c(F)c3)ccc21 2325899500 HVGLTQSXQURBDC-UHFFFAOYSA-N 436.524 4.938 0 50 IJAA O=C(c1cc(F)cc(F)c1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356157383 IDCAJMQIOKECIO-FUKQBSRTSA-N 430.539 4.777 0 50 IJAA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)c1ccccc1 1117497 BHPSWXGYXDLLSQ-OAQYLSRUSA-N 447.874 4.959 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 1174121 LFOPWKUSGYTUSK-UHFFFAOYSA-N 438.952 4.750 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1189023 DXOSUQIRPGDIFU-UHFFFAOYSA-N 444.940 4.845 0 50 IJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)cc1OC 1461220 ZWBFTXFKFZPEAO-GMXGEUMGSA-N 425.525 4.989 0 50 IJAA Cc1c(C(=O)NCCCc2ccncc2)sc2ncnc(N[C@@H](C)c3cccs3)c12 11913108 OLFCUFCHEVLCER-HNNXBMFYSA-N 437.594 4.992 0 50 IJAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(-c3ccco3)cc1)CC2 12054777 VMQITINGBRRRBA-DEOSSOPVSA-N 444.575 4.916 0 50 IJAA CCOc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(OC)c(Cl)c2)ccc1O 12191520 HBOLAHMISGUWTP-GOSISDBHSA-N 444.959 4.694 0 50 IJAA CC(C)CCCN1CC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)CCC1=O 12247117 FHPDLIFYUJROSW-HXUWFJFHSA-N 425.539 4.645 0 50 IJAA CCOc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC 13494715 OGYXWMLWTQXHLX-UHFFFAOYSA-N 435.402 4.734 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(C)ccc3C)cc2)cc1 13936390 KWJYWMKPCQINJG-UHFFFAOYSA-N 441.578 4.922 0 50 IJAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(C(=O)OC)n2CC(C)C 14732132 KSNUDZYTXIACDV-KRWDZBQOSA-N 436.556 4.871 0 50 IJAA Cc1nc(CNCc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)cs1 14982589 HXURHXCWMWTWNM-UHFFFAOYSA-N 437.496 4.736 0 50 IJAA O=C(CCc1ccccc1)N1CC[C@@H]2[C@H](CCCN2C(=O)c2scc3c2CCCC3)C1 23339034 ARVVNVDZUPDPPF-NFBKMPQASA-N 436.621 4.713 0 50 IJAA Cc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2N2CCC(O)CC2)C2CC2)cc1 39353571 JIQLDJWROBVMSX-UHFFFAOYSA-N 429.564 4.618 0 50 IJAA Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N[C@H](C)c2nnc3ccccn23)c1 302819038 UUCMSLBKVPGSBO-QGZVFWFLSA-N 440.482 4.521 0 50 IJAA O=C(Nc1cccc(-c2ccc3c(c2)CCO3)c1)N1CCOC[C@H]1C[C@@H](O)c1ccccc1 772581304 TWEYEELVHHGHLE-JWQCQUIFSA-N 444.531 4.645 0 50 IJAA Cc1onc(-c2cccc(F)c2)c1C(=O)N1CCN(C(=O)c2cc3ccccc3s2)CC1 1875279469 KRKQTDZZPCELQR-UHFFFAOYSA-N 449.507 4.602 0 50 IJAA COc1ccc(NC(=O)CNS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 1875306269 YWGCFWCNJGFPPC-UHFFFAOYSA-N 446.613 4.982 0 50 IJAA CC(C)CC1(C(=O)N[C@H]2CCCN(C(=O)COc3cc(Cl)cc(Cl)c3)C2)CCC1 2325827343 COGMENFRFVIQCG-SFHVURJKSA-N 441.399 4.696 0 50 IJAA COC(=O)c1cc(C(C)C)sc1NC(=O)c1cccc(I)c1 685881 GQIKOLVSHTVMAF-UHFFFAOYSA-N 429.279 4.515 0 50 IJAA Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 1130717 UTIGYPQWABWQFL-KGENOOAVSA-N 434.879 4.756 0 50 IJAA CCOc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1149710 VORIERUPVGWXFH-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA CCN(CC)CCCNC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CCC2 2867337 FXGDKXSRAPKWRL-UHFFFAOYSA-N 434.005 4.604 0 50 IJAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NCC3CCCCC3)c21 12218358 VTJOIKSDGBGNOU-UHFFFAOYSA-N 440.588 4.512 0 50 IJAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](C)c2ccccc2Cl)c1=O 12282404 ZUOBXRZXBFUVOM-MRXNPFEDSA-N 443.975 4.590 0 50 IJAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)N(CC1CC1)C[C@@H]1CCCO1 12386717 ZHIHTVOTMOCBLM-FQEVSTJZSA-N 443.975 4.543 0 50 IJAA COC(=O)c1c(NC(=O)c2ccc(Cc3c(C)noc3C)o2)sc2c1CCCCC2 13641020 BVVPPRQCLITEAL-UHFFFAOYSA-N 428.510 4.845 0 50 IJAA Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 19913637 UKICBSNMAIAMKQ-OAQYLSRUSA-N 446.982 4.673 0 50 IJAA CC[C@@H](C)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccnn2CC)cc1 20614203 LAIIOJZMBBYHKA-HXUWFJFHSA-N 425.598 4.850 0 50 IJAA Cc1cccn2c(CNCCc3ccc(C(F)(F)F)cc3)c(C(=O)N3CCCCC3)nc12 20781753 LJWHNVMDFYEBFW-UHFFFAOYSA-N 444.501 4.620 0 50 IJAA Cc1ccnc(-c2ccc(NC(=O)c3cc(-c4ccccc4)nc4c3c(C)nn4C)cc2)n1 303611238 LJEGUHJLOIESAT-UHFFFAOYSA-N 434.503 4.961 0 50 IJAA Cc1cnnn1-c1ccc(NC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)cc1 1437077564 VJJHKDYHBVPETR-UHFFFAOYSA-N 445.548 4.851 0 50 IJAA Cc1ccc(-c2nnc(CCC(=O)N3CCN(c4c(Cl)cccc4Cl)CC3)o2)cc1 2325738136 BEQHSKBORVMJBX-UHFFFAOYSA-N 445.350 4.633 0 50 IJAA O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1I 670459 APSDDGGDVSOWJJ-UHFFFAOYSA-N 442.256 4.796 0 50 IJAA CCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)c1 941304 GKIXNCMBZZUZEB-UHFFFAOYSA-N 439.682 4.606 0 50 IJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21)c1ccccc1O 1068697 VJJIMJBPFQAKHD-QHCPKHFHSA-N 442.298 4.706 0 50 IJAA O=C1O[C@H](C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)Cc2ccccc21 1113853 UUZWISVUAZWXHQ-KRWDZBQOSA-N 433.316 4.761 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3n2)cc1 1120757 JXYFQISWVXRDQP-UHFFFAOYSA-N 430.361 4.873 0 50 IJAA CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccs4)cc3n2)cc1 2971458 GDHRVXRQAATRMZ-UHFFFAOYSA-N 435.578 4.951 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 8781408 KXKLLPGYCJYKGF-BLLLJJGKSA-N 436.415 4.586 0 50 IJAA CCn1c2ccccc2c2cc(CN3CCC[C@@H](CCC(=O)N4CCOCC4)C3)ccc21 11667404 FICMYSZSLCAGGY-NRFANRHFSA-N 433.596 4.665 0 50 IJAA Cc1ccc(N2CCN([C@H]3CCC(=O)N(Cc4ccccc4Cl)CC3)CC2)c(C)c1 11980750 PTVPXDNKKBVOBL-QFIPXVFZSA-N 426.004 4.660 0 50 IJAA CC(C)n1cc(CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)cn1 12442554 FKGHLQAQWYEVGD-UHFFFAOYSA-N 445.007 4.833 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 17097497 BVLDMWWKEPGACU-JKSUJKDBSA-N 431.485 4.727 0 50 IJAA C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)n1ccc(C(=O)Nc2ccc(F)c(Cl)c2)n1 20617555 QUUAJMGOVNUTMA-JTQLQIEISA-N 439.249 4.920 0 50 IJAA COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2OC)c1 25783017 DTWIAOWCRRLBAN-QFQXNSOFSA-N 446.503 4.963 0 50 IJAA CCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccc(F)cc3)no2)cc1OCC 263616935 LGITXROMZLHPED-LJQANCHMSA-N 439.487 4.579 0 50 IJAA COC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)oc2c(C)c(OC)ccc12 1775970850 DTLKUQWUNJYZPW-HNNXBMFYSA-N 449.286 4.946 0 50 IJAA C[C@@H]1CC[C@H](CC(=O)N2CC[C@@](C)(CN=c3cc(Cl)nc(C(C)(C)C)[nH]3)C2)C[C@H]1C 1875338029 MEGJVZBSJCQLRN-SXTKOZQMSA-N 435.056 4.962 0 50 IJAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 676835 GMVUFCRPUOFGDO-LJQANCHMSA-N 444.597 4.638 0 50 IJAA COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Cl)c1Cl 1117859 YUZPOTMBYNULDC-UHFFFAOYSA-N 436.266 4.850 0 50 IJAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccc2F)N1Cc1ccc2c(c1)OCO2 2861932 RXFWNBJQOYXXCF-JOCHJYFZSA-N 447.393 4.545 0 50 IJAA O=C(Cc1c[nH]c2ccccc12)N(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 67673482 DTLNKCXKLZZCBD-UHFFFAOYSA-N 430.596 4.789 0 50 IJAA C[C@H](CCC(=O)NC1CC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525535 DYVCWIDNNCVUOG-ZQEHQXLSSA-N 431.661 4.672 0 50 IJAA O=S1(=O)CC[C@H](c2noc(-c3ccc(SC4CCCC4)c(C(F)(F)F)c3)n2)C1 1875260232 JWJWXWMSDMGCMG-LBPRGKRZSA-N 432.489 4.692 0 50 IJAA COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCc2cccnc2)cc1 644212 MAKDANXEUJKBMA-UHFFFAOYSA-N 430.291 4.579 0 50 IJAA CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 2530707 NYKCGQQJNVPOLU-ONTIZHBOSA-N 425.400 4.560 0 50 IJAA investigational Cn1nc(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)cc1C(F)(F)F 2787613 TYIPIQMJLYUYQC-JTQLQIEISA-N 434.491 4.909 0 50 IJAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1 2837059 PVXBCUXBPKPWFA-UHFFFAOYSA-N 444.578 4.522 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)Nc3c(F)cccc3F)cc2)S(C)(=O)=O)cc1C 2852756 ATWKNNSBWCKIKJ-UHFFFAOYSA-N 444.503 4.800 0 50 IJAA Cc1nc2ccccc2n1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11664861 DQVRIZLEEKWATJ-MHZLTWQESA-N 435.531 4.785 0 50 IJAA CCCCN(C)Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1 11783635 QCPFRLVNDFPIRR-QHCPKHFHSA-N 437.971 4.780 0 50 IJAA Cc1csc([C@@H](C)N(C)C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C)n1 12282827 COOJWDAEDYGKTM-OAHLLOKOSA-N 438.582 4.606 0 50 IJAA NC(=O)c1c(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)sc2c1CCCC2 13321319 JERXGGGTEGJFOM-UHFFFAOYSA-N 428.517 4.588 0 50 IJAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCC(C)C)cc4c3)CC2)c(C)c1 14987147 FUIQOQQLSLETKB-UHFFFAOYSA-N 434.580 4.919 0 50 IJAA CCOC(=O)C1(CCOc2ccccc2)CCN(C2CCN(c3ccccc3)CC2)CC1 39447201 NBOGDBPXCDNASB-UHFFFAOYSA-N 436.596 4.770 0 50 IJAA O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)N[C@@H](c1ccccc1)c1nccs1 170621219 HVEKWAZAOJJQHM-WMZOPIPTSA-N 429.954 4.505 0 50 IJAA CC(C)c1ccc(-c2nc(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1 207900755 UNSNHLHMJSQMSO-JOCHJYFZSA-N 447.560 4.769 0 50 IJAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1ccccc1C(=O)Nc1ccn(C)n1 228511882 OEGLMAGEXLFNKK-AOIWGVFYSA-N 429.586 4.769 0 50 IJAA O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1c1cccc(F)c1 328600713 ZBIORTIFLSIAMQ-XZOQPEGZSA-N 431.463 4.875 0 50 IJAA C[C@@H](CCC(=O)NC1CC1)[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@]12C 334161602 DYVCWIDNNCVUOG-PVMBTVLJSA-N 431.661 4.672 0 50 IJAA CC(=O)Nc1ccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1F 433585421 ZURBGPILSOBKKT-UHFFFAOYSA-N 442.494 4.626 0 50 IJAA C[C@@H](Nc1ncnc2ccc(I)cc12)c1cccc(-n2ccnc2)c1 463028357 KKOXVSKMKIAOSY-CYBMUJFWSA-N 441.276 4.593 0 50 IJAA CC1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)[C@]13C[C@H](CC[C@H]21)[C@](O)(COC(=O)Cc1ccccc1)C3 1772820126 RQZFFMTZMGJLHA-DTIUTCAFSA-N 440.624 4.907 0 50 IJAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)c2ccccc12 1875313333 KTEPNBHJTZQVPS-DEOSSOPVSA-N 444.556 4.677 0 50 IJAA CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 667618 HNPSOZCPIOYEHA-UHFFFAOYSA-N 446.528 4.891 0 50 IJAA O=C(c1ccccc1)N1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1 970487 IJKBGJQQNRMZIK-UHFFFAOYSA-N 428.923 4.913 0 50 IJAA CCc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 1183375 VZFRPZFAFYKUQN-UHFFFAOYSA-N 444.725 4.634 0 50 IJAA CC[C@H]1CCc2c(sc3ncn4nc(CCn5nc(C(F)(F)F)cc5C)nc4c23)C1 2790072 QVCJCRZNNQWFIF-LBPRGKRZSA-N 434.491 4.620 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccc(N(C)C)cc2)CC1 11937544 AFXKUTDIFTWSSB-MHZLTWQESA-N 449.639 4.594 0 50 IJAA COC(=O)C1CCN(Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)CC1 12710661 YAOXIGMJPMLOGC-UHFFFAOYSA-N 425.479 4.511 0 50 IJAA COc1cc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc(OC)c1OC 19789348 ADUDPKHUWLASOO-UHFFFAOYSA-N 448.563 4.823 0 50 IJAA COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c1 25783776 NUBVZFVZMMLZCC-BJKOFHAPSA-N 426.451 4.639 0 50 IJAA O=C(Cc1c[nH]c2ccccc12)N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169753376 MFTUHQGUOAZWIC-IBGZPJMESA-N 433.943 4.539 0 50 IJAA COc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)cc1F 263615208 BDXATPVIOLUGQC-LJQANCHMSA-N 426.835 4.673 0 50 IJAA Cc1ccccc1S(=O)(=O)N(C)c1ccc(Br)cc1C(=O)c1ccccc1 328598828 OQPFJUMFCJHUGA-UHFFFAOYSA-N 444.350 4.814 0 50 IJAA CCCCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2ccc(C)cc2)CC1 1775967691 RXHOTPWFDIUVGZ-UHFFFAOYSA-N 430.614 4.692 0 50 IJAA Clc1ccc([C@@H](CNc2nc[nH]c3ncnc2-3)N2CCc3sccc3C2)c(Cl)c1 1875334916 KBTOQCJCYRLPMJ-MRXNPFEDSA-N 445.379 4.884 0 50 IJAA CC(CC(=O)N1Cc2cc(F)ccc2C[C@@H]1C)CC(=O)N1Cc2cc(F)ccc2C[C@@H]1C 2325747740 CVQNDRDNVNBCKF-ROUUACIJSA-N 440.534 4.628 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc(OC)cc(OC)c3)c2C(N)=O)C1 759270 DNQAZBYDZRMZPV-CQSZACIVSA-N 430.570 4.658 0 50 IJAA CSc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 1120644 OBGIDHLCRIURCO-UHFFFAOYSA-N 436.574 4.510 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)n2)cc1 1158573 JKRATKNGQCCEFZ-NYYWCZLTSA-N 429.954 4.999 0 50 IJAA Cc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1C 1183056 JZYFPCJHWDDCGG-UHFFFAOYSA-N 444.725 4.688 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 1196195 OPDYCWJKLLQQCG-JTQLQIEISA-N 428.113 4.748 0 50 IJAA COC(=O)C[C@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 3091303 BOCZYIUKFAQNLG-RXKWHAPPSA-N 425.500 4.717 0 50 IJAA in-vitro O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 4127364 GQOOSVVOUNUBIM-UHFFFAOYSA-N 444.457 4.954 0 50 IJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1 9933506 SMTVMCGFASNAIA-UHFFFAOYSA-N 439.603 4.776 0 50 IJAA COc1ccc(/C=C/CN2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1 13596339 BQBHEZRIGXRIAU-ZFDYTMOGSA-N 428.523 4.795 0 50 IJAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Nc2ccc(OC)c(OC)c2)CC1 14954100 DIAPDPYSMOMLII-UHFFFAOYSA-N 440.540 4.514 0 50 IJAA O=C(c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1)N1CCCCC1 15070157 ZOWCSOHJVPBZHH-UHFFFAOYSA-N 436.527 4.682 0 50 IJAA CC(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 27015657 GUXHSSDEXOEKQB-ABSDTBQOSA-N 440.849 4.567 0 50 IJAA CC(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 35239848 GUXHSSDEXOEKQB-UWVAXJGDSA-N 440.849 4.567 0 50 IJAA COc1ccc(-c2nc(CN(C)Cc3ccc(OC)c4ncccc34)c(C)o2)c(OC)c1 67869143 YJDAWQWBHIEMEQ-UHFFFAOYSA-N 433.508 4.856 0 50 IJAA Cn1c(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)nc2cccc(Cl)c21 170596835 ASKFSGFETWEKPP-UHFFFAOYSA-N 446.938 4.871 0 50 IJAA COCCn1cc(C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 252508731 XRZIQQKJAHJZBK-XMMPIXPASA-N 438.531 4.878 0 50 IJAA COc1cc([C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1OCC(=O)O 380909495 KDQRBFTYTFZCDT-MRXNPFEDSA-N 447.487 4.758 0 50 IJAA C[C@H](Nc1ccc(COCc2ccccc2)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 439637994 HYWTXMBLXORGLW-NRFANRHFSA-N 447.554 4.692 0 50 IJAA COc1cc(Br)c(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)cc1OC 584904417 RIZMQLCYQXOBMY-DENIHFKCSA-N 437.422 4.695 0 50 IJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@]4(CCc5ccccc5O4)C3)ccc21 810817605 GYCWMTYQQPGACX-LBNVMWSVSA-N 439.511 4.751 0 50 IJAA Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](C(=O)O)CS[C@H]2c2ccccc2Cl)cc1 1776010703 RZAMDGBOOPJHJQ-NQIIRXRSSA-N 442.924 4.953 0 50 IJAA CC(=O)N1C[C@@H]2CCC[C@@H](NC(=O)Cc3c(-c4ccccc4)nc4ccccc4c3C)[C@H]2C1 1875259501 KCXLWSCJNZIHGC-PMWMKWCKSA-N 441.575 4.516 0 50 IJAA Cc1ccc(-n2nc(CC3CCC3)nc2C[C@H]2CCCN2C(=O)OC(C)(C)C)cc1F 1875349127 NORQMBDMDIIFDK-GOSISDBHSA-N 428.552 4.999 0 50 IJAA Cc1ncsc1C(=O)NCCCC(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820287 MFHMCGASVTWUQU-UHFFFAOYSA-N 440.396 4.550 0 50 IJAA CCOc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]2)cc1 2325822909 VULJBBPZFJHIRS-UHFFFAOYSA-N 425.916 4.812 0 50 IJAA O=C(CSc1nc(-c2ccccc2)cc(=O)n1-c1ccccc1)Nc1ccc(F)cc1 637260 VNKYTBMWAQMRQG-UHFFFAOYSA-N 431.492 4.769 0 50 IJAA CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1cccc(C(C)=O)c1 877553 UOYCCCUFTMNQDA-LJQANCHMSA-N 433.537 4.711 0 50 IJAA CCOc1cc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc(OCC)c1OCC 951841 MEJAHSLKPCNJJV-UHFFFAOYSA-N 438.476 4.697 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1sc2nc(C3CC3)cc(C(F)(F)F)c2c1N 1125885 BHVMSBAZOVYEPO-UHFFFAOYSA-N 435.427 4.814 0 50 IJAA CCc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 1128112 BQBFEBCMAXDTNJ-UHFFFAOYSA-N 426.513 4.531 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(=O)OC)C1 2737590 DOCXSTXYLKHZHZ-SSDOTTSWSA-N 433.398 4.997 0 50 IJAA CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1CCCN(CC)CC 4707334 HGZUQWPAYNBFIZ-UHFFFAOYSA-N 430.618 4.536 0 50 IJAA CSc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1 8606668 YYUFQXIAEUUXSM-QHCPKHFHSA-N 428.517 4.645 0 50 IJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 8832649 GLIGLJOIIAUUOM-CYBMUJFWSA-N 442.774 4.805 0 50 IJAA COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3ccco3)c3ccc(C)cc3)n2)cc1 12080333 OBDZDGJHXPRWBU-OAQYLSRUSA-N 448.548 4.922 0 50 IJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@@H](COc4cccc(F)c4)C3)c(C)o2)cc1 12589463 YZUYPRHMFSTVTH-GOSISDBHSA-N 438.499 4.867 0 50 IJAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239222121 UKFUSVVOLJNPEO-QGZVKYPTSA-N 447.512 4.816 0 50 IJAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nnn2c1CO[C@@H](c1ccc(F)cc1)C2 263618144 RLIKTEJRWAEBKT-MRXNPFEDSA-N 440.784 4.613 0 50 IJAA CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)NCc2ccn3ccnc3c2)cc1 474734836 FCOSBXSQORUAOX-UHFFFAOYSA-N 433.899 4.586 0 50 IJAA O=C(CC(C1CCC1)C1CCC1)N[C@@H]1CC[C@H]2C[C@H]1CN2c1ccc2c(n1)CCCC2=O 1875338025 MCGIHQFCTYSEDX-SXWKCWPCSA-N 435.612 4.681 0 50 IJAA C[C@@H]1c2cc(F)ccc2CCN1C(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1 2325731697 YYWXWDSEZUHNCU-QGZVFWFLSA-N 438.524 4.951 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCC(=O)OC)cc12 623904 GGXUOSZSORBLJA-UHFFFAOYSA-N 433.254 4.591 0 50 IJAA biogenic CCOc1ccccc1NC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 791298 CNXZIGJCGQLOJI-UHFFFAOYSA-N 439.924 4.816 0 50 IJAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1Br 1166076 VXRHHXWGMRJOPT-UHFFFAOYSA-N 429.270 4.945 0 50 IJAA CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 1177812 SCRTZGLWQZPOEE-UHFFFAOYSA-N 441.516 4.856 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccc(C)o2)sc(C(=O)Nc2ccccc2C)c1C 2101462 WBRVZVFZQZCSFX-UHFFFAOYSA-N 426.494 4.948 0 50 IJAA CCCN(CC1CC1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 11814415 YVAJBBBKWBZXGL-NDEPHWFRSA-N 444.575 4.551 0 50 IJAA CCn1ccnc1CN(C)Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 11936456 YGSXWIJEVZLBDP-UHFFFAOYSA-N 433.531 4.844 0 50 IJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)c1 12300366 WREKVYRPJYSWGD-FQEVSTJZSA-N 438.616 4.775 0 50 IJAA CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 13936373 CSGMNGYUHJHLHU-UHFFFAOYSA-N 441.578 4.867 0 50 IJAA O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2c[nH]nc2C2CCCCC2)CC1 20535286 CKGBQQXOPTWZHI-UHFFFAOYSA-N 432.572 4.698 0 50 IJAA Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)s1 20603397 UNCDWAOFYKULBF-JTQLQIEISA-N 427.473 4.689 0 50 IJAA O=C(c1ccncc1)N1CC[C@H]2[C@@H](CCCN2C(=O)[C@H](c2ccccc2)C2CCCC2)C1 43620006 VMGMSEFUCXAXLE-CCDWMCETSA-N 431.580 4.509 0 50 IJAA Ic1ccc2c(/C=C/c3ccccn3)nn([C@H]3CCCCO3)c2c1 69593878 QXJFRDDGGSSQDX-LHUXKHBRSA-N 431.277 4.905 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(CCc5ccccc54)[C@H]3[C@H]3C=C[C@H]31)C2 104294014 ATEQWOWTNPGFGE-HVVLWLHCSA-N 441.575 4.510 0 50 IJAA Cc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 170637903 FCUJXSQZGHMUMR-UHFFFAOYSA-N 436.364 4.670 0 50 IJAA CCc1c(C)sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c1C(=O)Nc1ccccc1 239174646 QJCIPEZBXBFKNI-ILRDRHFLSA-N 438.549 4.723 0 50 IJAA Cc1nc(C(C)C)sc1C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 915277601 YAPNHOQUGWQDKS-AWEZNQCLSA-N 447.626 4.676 0 50 IJAA Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1c2ccccc2C[C@@H]2CCCC[C@@H]21 2325862141 KIQIWOHYOMCULA-CVDCTZTESA-N 440.609 4.834 0 50 IJAA COc1cc(Cl)c(C)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1Br 953129 ANTOUQQPLAOCSI-UHFFFAOYSA-N 444.709 4.698 0 50 IJAA CCOc1ccc([C@@H]2C(C(=O)OC)=C(Nc3ccc(C)cc3)C=C(C)[C@H]2C(=O)OC)cc1 1019507 WGCMAJCJJWEHFZ-PKTZIBPZSA-N 435.520 4.766 0 50 IJAA COc1cc(NC(=O)c2ccc(COc3ccc(F)cc3F)o2)ccc1OC(F)F 2793115 ZQWAFFABGJWVDU-UHFFFAOYSA-N 425.334 4.999 0 50 IJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1Cl 2979842 YUOXOMQHPYLRTI-UHFFFAOYSA-N 435.940 4.818 0 50 IJAA COc1cccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c1 2986991 SVRYJUDFHGHURQ-UHFFFAOYSA-N 448.544 4.997 0 50 IJAA CC[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1cc(Cl)ccc1Cl 12418862 NOYUUWBZZJNSBH-GOSISDBHSA-N 427.353 4.550 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C3CC3)n[nH]2)c1OC 12433949 COMBNSXGUWEUMD-XMMPIXPASA-N 442.519 4.574 0 50 IJAA O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1 12593849 APLHOBAHTNGUMA-INIZCTEOSA-N 429.394 4.547 0 50 IJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2c1 13321311 FJEZPBUAMOVKTG-UHFFFAOYSA-N 442.544 4.897 0 50 IJAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C)o2)CC1 14980324 IAGSMXYLNSAIEK-NDEPHWFRSA-N 447.623 4.955 0 50 IJAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1cc2cccc(OCC)c2oc1=N 17095864 AXGLBVHJYGSPNL-UHFFFAOYSA-N 428.510 4.925 0 50 IJAA CCN(Cc1cccn1-c1cccnc1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 19229556 IOCOPZOLONQLDT-XMMPIXPASA-N 432.612 4.658 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19641691 LCPISKHTZASENC-JLSDUUJJSA-N 444.597 4.541 0 50 IJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4c(C)[nH]c5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1 226828112 IMAMIZIOEHBMBJ-ISJGIBHGSA-N 437.499 4.836 0 50 IJAA C[C@@H]1CN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C[C@@H](C)O1 252587200 WEDDPBQCCHZMJM-JROIUVJTSA-N 443.591 4.919 0 50 IJAA O=C(O)[C@@H](Cc1ccccc1Cl)NC(=O)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)F)(C3)C2 2325839439 SYYHGXNWZNEDJS-RGMGNAJESA-N 429.866 4.601 0 50 IJAA COc1ccc(NC(=O)Cc2c(OC)ccc3cc(Br)ccc23)c(OC)c1 703764 AMGZNOHHTZWUQW-UHFFFAOYSA-N 430.298 4.809 0 50 IJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1C 724530 BQVQAQDTZRIZPI-UHFFFAOYSA-N 444.725 4.688 0 50 IJAA O=S(=O)(Nc1c(Br)cc(Br)c2cccnc12)c1ccccc1 762946 PEKXTLSWDZEBSL-UHFFFAOYSA-N 442.132 4.561 0 50 IJAA Cc1ccc2nc(-c3ccc(NC(=O)CS(=O)(=O)Cc4ccccc4)cc3)sc2c1 2849075 LISLTGOJISSXPJ-UHFFFAOYSA-N 436.558 4.825 0 50 IJAA O=C1c2ccccc2C(=O)N1CCN(C(=O)c1ccccc1F)c1ccc2ccccc2c1 2875676 MFAHFQYHNNOFJU-UHFFFAOYSA-N 438.458 4.922 0 50 IJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC12CC3CC(CC(C3)C1)C2 12000197 UPQMSDRXQWLYPU-ASCBODFISA-N 430.592 4.896 0 50 IJAA COc1cc(/C=C2\NC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 13958165 XFXAQTPPTPRDOU-MOSHPQCFSA-N 434.492 4.676 0 50 IJAA COc1ccc(/C=C/C(=O)N(Cc2cccc(OCCN3CCCCC3)c2)C2CC2)cc1 14994345 ADQDVDKYPMTWTF-XNTDXEJSSA-N 434.580 4.764 0 50 IJAA CCSc1ncc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 55088367 KOIUUBRFFPJUOB-OAQYLSRUSA-N 449.580 4.769 0 50 IJAA COc1cccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(C(C)(C)C)cc5)no4)c3CO2)c1 169758453 MCINDNBUKOIWGM-FQEVSTJZSA-N 431.496 4.573 0 50 IJAA COc1cc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)c(OC)cc1Br 1309011229 MEFCYSKONDWQMQ-UHFFFAOYSA-N 429.332 4.532 0 50 IJAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(C(=O)N[C@H](C)CCc2ccccc2)cn1 657439 JZMYKFGESTWECY-RTWAWAEBSA-N 429.564 4.584 0 50 IJAA COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 673809 QPHVNNAMVSNVNO-UHFFFAOYSA-N 438.549 4.602 0 50 IJAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)c1 724658 AUMUMYYQPSZANO-UHFFFAOYSA-N 425.535 4.526 0 50 IJAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc(Br)c1 1145605 GCZYXSRDQCQWOG-UHFFFAOYSA-N 438.778 4.830 0 50 IJAA COC(=O)c1ccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1819752 YDORFUMYMGJBSY-UHFFFAOYSA-N 448.906 4.973 0 50 IJAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(=O)NCc1ccco1 2879028 PGWJUEDLWLCHNN-UHFFFAOYSA-N 432.904 4.874 0 50 IJAA C[C@H](Cc1ccccn1)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12448421 YPGUBQIPTGHFLL-GOSISDBHSA-N 442.003 4.882 0 50 IJAA COC(=O)CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12704790 SPCVRVACWUUKAJ-HSZRJFAPSA-N 428.891 4.778 0 50 IJAA O=C(Cc1cccs1)Nc1nn(Cc2c(F)cccc2Cl)cc1Br 16400345 IKUOKOIORFMIGZ-UHFFFAOYSA-N 428.714 4.729 0 50 IJAA CCc1cc(C(=O)Nn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)cs1 17095568 OINYMKGJRSCRFS-UHFFFAOYSA-N 427.576 4.719 0 50 IJAA Cc1ccccc1-n1cc(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cn1 20450519 QFXNCOQWNVCTKK-UHFFFAOYSA-N 427.430 4.882 0 50 IJAA COc1cccc(CN2CC[C@@H](N(C)[C@@H](C)c3cc(-c4ccccc4)[nH]n3)CCC2=O)c1 23543966 DRFLMNULGKRQTG-UGKGYDQZSA-N 432.568 4.659 0 50 IJAA O=C(CS[C@@H]1CC(=O)N(c2cccc3ccccc23)C1=O)Nc1ccc2ccccc2c1 101211438 UAXNGCRTDXBWSD-HSZRJFAPSA-N 440.524 4.997 0 50 IJAA CCOc1ccc(-c2nc([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)no2)cc1OCC 169755777 RUJKHFALRMPXCP-CQSZACIVSA-N 445.878 4.847 0 50 IJAA CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F)[C@H]1CCN(c2ccccc2Cl)C1=O 170624966 FIFZLXLLQBVZQJ-CLCXKQKWSA-N 436.861 4.726 0 50 IJAA Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](CO)c4ccccc4)c(C)c3cc2c1C 253395309 AJNVBFAVZZCMLM-JOCHJYFZSA-N 433.504 4.555 0 50 IJAA Cc1cc(/C=C/C(=O)Nc2cccc(NC(=O)CCn3ccnc3)c2)ccc1OC(C)C 2325739029 XDCDWHCSTOCCRL-CSKARUKUSA-N 432.524 4.659 0 50 IJAA Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Br)cc3)cc2)cc1 957954 FGYPZQRVLFQWMG-UHFFFAOYSA-N 440.293 4.994 0 50 IJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccccc1F 1168464 DUAAKWKLPIGLKQ-UHFFFAOYSA-N 439.483 4.722 0 50 IJAA O=C(c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 2877235 PYKHEIMPCQLCTQ-WMZOPIPTSA-N 432.471 4.803 0 50 IJAA CC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 2886812 SDBYEWQTYVRNJS-UHFFFAOYSA-N 436.533 4.868 0 50 IJAA Cc1cccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 12036392 BBQIJYTZHBRQLB-SANMLTNESA-N 444.623 4.632 0 50 IJAA O=C(COc1ccccc1Cl)N1CCC(n2c([C@H]3CCCO3)nc3ccccc32)CC1 15001739 KCJRKJJABDQRTL-JOCHJYFZSA-N 439.943 4.784 0 50 IJAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccc(OCCO)c1 19720334 SCONMCJAVGMQLX-HHHXNRCGSA-N 428.532 4.695 0 50 IJAA CCOc1ccc(CC(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1OCC 169754863 ZPJXREUCWDAEBO-UHFFFAOYSA-N 449.551 4.558 0 50 IJAA COc1cc(OC)cc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170615336 AVEBZGUGDVRWIS-HXUWFJFHSA-N 439.899 4.612 0 50 IJAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC(N(C)C(=O)[C@H]3C[C@H]3c3ccc(C)s3)CC2)s1 252518036 XSICOPGTPYACDA-ZRNYENFQSA-N 442.650 4.783 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@@H]3C=C(CCCCCCC1)[C@H]34)C2 257358181 SADZDTGPIAWMDY-YJPJVVPASA-N 435.612 4.935 0 50 IJAA O=C(N[C@@H](Cc1cccc(Br)c1)CC1CC1)c1cc2ccccc2nc1O 475873810 BKCJLQZEYCLCHT-GOSISDBHSA-N 425.326 4.844 0 50 IJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC(N2CCCC2=O)CC1 952964189 BVGYNKCEEAIWSY-UHFFFAOYSA-N 432.520 4.547 0 50 IJAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N[C@@H]1CCC[C@H](C2CC2)C1 1875261039 NDGBSUUQEBSAEJ-AZUAARDMSA-N 426.586 4.737 0 50 IJAA CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@H]1c1ccccc1 1150343 BPBIGKXXPPRDGP-PGRDOPGGSA-N 429.310 4.922 0 50 IJAA Cc1nc2nc(SCC(=O)Nc3cccc(Cl)c3)nn2c(C)c1Cc1ccccc1 3040338 ICEBBGFZCRPUMU-UHFFFAOYSA-N 437.956 4.716 0 50 IJAA O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccccc1 3123273 VOEZWKGCZGEDOZ-CQSZACIVSA-N 437.179 4.753 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@H]2C)cc1 8763961 BPYWEFAOMGHYPY-UZUQRXQVSA-N 435.549 4.786 0 50 IJAA Cc1csc(SCC(=O)N2CCOc3ccc([C@@H](O)C4CCCCC4)cc3C2)n1 12121622 IECXFUGQGLRMFL-NRFANRHFSA-N 432.611 4.579 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2ccc(NC(C)=O)cc2)C1 12579677 IOEPGCUEENTLHJ-SFHVURJKSA-N 443.975 4.938 0 50 IJAA COc1cc(CN2CCC(CO)(C[C@H]3CCCCO3)CC2)ccc1OCc1ccccc1 12586220 ACILSCYFXFWLDX-XMMPIXPASA-N 439.596 4.808 0 50 IJAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc3nsnc3c2)CC1 19642049 PORVCYQKXBRECH-UHFFFAOYSA-N 447.568 4.677 0 50 IJAA CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1 19841557 KCRRQTPQRQKVGW-LJQANCHMSA-N 433.518 4.794 0 50 IJAA O=C1C[C@@H](N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1 100163381 ZNNMGIKBGOPDTF-LJQANCHMSA-N 439.924 4.768 0 50 IJAA Cc1nnc(Sc2ccc(NC(=O)[C@@H]3CC(c4cc(F)ccc4F)=NO3)c(C)c2)s1 225383840 QZOREAQLIPCXAF-SFHVURJKSA-N 446.504 4.716 0 50 IJAA O=C(CN1c2ccccc2N=C2CCCC(O)=C2[C@H]1c1cccs1)NC[C@H]1CCCO1 245228832 GHSXEMHWLUJWSP-VOIUYBSRSA-N 437.565 4.673 0 50 IJAA COc1ccc(/C=C2/N=C(SCC[C@H](C)O)N(c3ccc(OC(F)F)cc3)C2=O)cc1 328599456 SERJOGMGMFEYAH-ITRAFESCSA-N 448.491 4.544 0 50 IJAA CCc1ccc2nc(-c3ccc(C(=O)NCc4cncn4CCOC)cc3)cc(C)c2c1 534647293 BCZBIJBNBKUGBW-UHFFFAOYSA-N 428.536 4.546 0 50 IJAA CCc1ncnc(N(C)CCC2CCN(C(=O)c3[nH]c4ccccc4c3Cl)CC2)c1F 1875330512 RCVCXVLNPCKECE-UHFFFAOYSA-N 443.954 4.692 0 50 IJAA COC(=O)C1[C@@H](c2ccccc2)C(C(=O)Oc2ccc(C(C)=O)cc2)[C@@H]1c1ccccc1 897506 MLSOATJMJZPCMT-ARIYZQMHSA-N 428.484 4.781 0 50 IJAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCCO2 1065806 MFLIXNJREHDEMR-UHFFFAOYSA-N 447.541 4.861 0 50 IJAA CCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Br)ccc21 1079768 PMKKRPYIRRYTRA-QHCPKHFHSA-N 442.353 4.545 0 50 IJAA Cc1cccc(CN(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 1137154 AVTUSWASLJGHNS-UHFFFAOYSA-N 449.016 4.678 0 50 IJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl)N1CCCCC1 1217135 URTHWMLCQKJEII-UHFFFAOYSA-N 426.801 4.834 0 50 IJAA Cc1cc(C(F)F)nn1Cc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731461 CXYAHOVVLGFDSP-UHFFFAOYSA-N 435.891 4.671 0 50 IJAA COc1cccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1 2874370 RBRXUCKPSVEJLZ-INIZCTEOSA-N 431.315 4.535 0 50 IJAA COc1ccccc1NC(=O)Nc1nnc(COc2ccc(Br)cc2)s1 2977699 DJJUBADNJYHRHQ-UHFFFAOYSA-N 435.303 4.532 0 50 IJAA CC(C)Cc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)n[nH]1 12316651 SFGSRGSDKRIBAY-UHFFFAOYSA-N 448.615 4.603 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2ccc3nsnc3c2)C1)NCc1ccccc1Cl 12387623 DMBWACWAIQWEDH-MRXNPFEDSA-N 428.989 4.653 0 50 IJAA Cc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccco2)cc1 13370270 MILZCIVEJHIZFF-QGOAFFKASA-N 425.282 4.760 0 50 IJAA COC(=O)c1cc(-c2cccc(OC)c2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645451 GXIJGFWAXITDRX-UHFFFAOYSA-N 442.397 4.636 0 50 IJAA O=C1CC[C@@H]2CN(C/C(Cl)=C/c3ccccc3)CC[C@@H]2N1Cc1ccc2c(c1)OCO2 14988174 KTLLEAWXIOKEMN-HGNPKBSJSA-N 438.955 4.508 0 50 IJAA O=c1[nH]c(-c2ccc3c(c2)OCCO3)nc2c1sc1nc(C(F)F)cc(C3CC3)c12 20608411 INDYQMLTQSJLTH-UHFFFAOYSA-N 427.432 4.786 0 50 IJAA c1ccc2nc(N3CCOCC3)c(CN3CCC[C@H](c4nc5ccccc5o4)C3)cc2c1 768246229 VQXRCPKZMAWUDQ-FQEVSTJZSA-N 428.536 4.592 0 50 IJAA Cc1cccc2c(Cc3nc(-c4cc5cc(Br)ccc5[nH]c4=O)no3)c[nH]c12 2325863319 DMYLAVDMZVQCEN-UHFFFAOYSA-N 435.281 4.721 0 50 IJAA CC(C)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1144166 VNCCZTJIWKRAKB-UHFFFAOYSA-N 426.513 4.783 0 50 IJAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1 2879743 TWKYNDSWDTVUFZ-UHFFFAOYSA-N 440.758 4.958 0 50 IJAA O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1 3950052 RRYFPNITZGCUPZ-XMMPIXPASA-N 425.488 4.830 0 50 IJAA C[C@@H](Cc1ccsc1)NC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 12247098 OZBZOYBGXHJFHY-NRFANRHFSA-N 447.648 4.797 0 50 IJAA Brc1cc(Br)c(I)cc1Br 196027539 BNXDXWIITANRSS-UHFFFAOYSA-N 440.698 4.579 0 50 IJAA in-vitro Cc1cc2c(N3CCC[C@@H]3C(=O)N[C@H]3CC(C)(C)Oc4cc(F)ccc43)ncnc2s1 432760034 YEIPZHFMLDNWEG-ZWKOTPCHSA-N 440.544 4.526 0 50 IJAA O=C(N[C@@H]1COC[C@H]1Cc1ccncc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 1704357593 SXVGYNGPJFPEJO-KBMIEXCESA-N 443.934 4.938 0 50 IJAA CC(C)c1cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)no1 1857688815 COYUCHMYEMVIEY-NRFANRHFSA-N 425.573 4.510 0 50 IJAA COc1cccc(C(=O)[C@@H]2CCCN(C[C@@H](O)Cn3c4ccccc4c4ccccc43)C2)c1 2325853133 DXZXLDDRSSJVEA-FGZHOGPDSA-N 442.559 4.759 0 50 IJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(Cl)cc2)o1 628489 XNOHQGJXTUVSHR-UHFFFAOYSA-N 429.900 4.961 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1170211 OZWSOWKCGVUAQT-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12 2770277 QDHRVPYQLGBAKN-UHFFFAOYSA-N 436.418 4.681 0 50 IJAA O=C(CC[C@@H]1CCCN(C(=O)CCc2ccncc2)C1)Nc1ccc(C(F)(F)F)cc1 12434711 BMWHZRNWBAUUIY-SFHVURJKSA-N 433.474 4.691 0 50 IJAA CC(C)(C)CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14743790 RDVJGJAVVUEXCD-UHFFFAOYSA-N 433.596 4.574 0 50 IJAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(Cl)c1 32541365 IZWLNVPCTVXUQJ-UIOOFZCWSA-N 448.010 4.876 0 50 IJAA CCCc1c(OCCCN2CCN(Cc3ccc(Cl)cc3)CC2)ccc(C(C)=O)c1O 45068839 LVMYAQNYIJQHOE-UHFFFAOYSA-N 445.003 4.787 0 50 IJAA CC(C)NC(=O)CSc1ccccc1C(=O)N(C)c1nc2cc(Cl)ccc2s1 225509525 HJBNBYYKRQVYAN-UHFFFAOYSA-N 433.986 4.843 0 50 IJAA Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccc(N2CCOC2=O)c1)[C@@H]1CCC[C@@H](C)C1 229811785 JLEBFQJWRSAQSZ-LYHRCORUSA-N 449.551 4.574 0 50 IJAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(Cl)c(F)c5)no4)c3CO2)cc1 263615826 FJOPZDPSRKXBSE-GOSISDBHSA-N 426.835 4.673 0 50 IJAA Cc1cccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3Cc2cccc(F)c2)c1C 2356140859 QSQBPUKUUMFMEO-QKYMMTCKSA-N 434.555 4.527 0 50 IJAA Cc1cc(I)cc(C)c1NC(=O)CSc1nc2ccccc2[nH]1 1145117 HKWRZLXIPLYYDN-UHFFFAOYSA-N 437.306 4.515 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CCc2c(C)noc2C)C1 11838960 YGSITOJAGIVDEO-QGZVFWFLSA-N 447.963 4.544 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1cccc(F)c1 12419454 WCSNOFXUZSABQV-IBGZPJMESA-N 445.446 4.696 0 50 IJAA O=C(Nc1ccccc1Br)N1CCN(Cc2ccc(F)cc2Cl)CC1 13745392 AWMIVAYBNAGNAL-UHFFFAOYSA-N 426.717 4.591 0 50 IJAA Cc1ccccc1Cn1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C2CC2)nn3C)n1 13960924 XJQNRCBIWIQTSQ-UHFFFAOYSA-N 426.524 4.529 0 50 IJAA Cc1ccc(OCCCOc2ccccc2)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 16225565 CSSOIGGVBAZDCB-ULJHMMPZSA-N 442.540 4.613 0 50 IJAA CCCCc1nc(CN2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c[nH]1 20776204 YPWYYDVXMRMLFK-QFIPXVFZSA-N 449.565 4.558 0 50 IJAA O=C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1C(=O)OCc1ccccc1 22009290 CWHKVBJSRGJFFN-LJQANCHMSA-N 427.298 4.914 0 50 IJAA in-vitro Cc1nc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)nn1-c1cccc(Cl)c1 252489882 KEDBHAZFENODDM-UHFFFAOYSA-N 448.788 4.607 0 50 IJAA Cc1oc(-c2cccs2)nc1COc1ccc(Cl)nc1I 253426900 BVPSMMFNPLPVNU-UHFFFAOYSA-N 432.670 4.944 0 50 IJAA 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[C@H](N)[C@]32C)O[C@]12CC[C@@H](C)CO2 257348772 IRWYOEWZLBXEDZ-AFRJWUQKSA-N 431.661 4.731 0 50 IJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc(=O)c2ccc(F)cc2o1)OCCO3 794942791 GKWJWYGVNIEQEO-OAHLLOKOSA-N 449.478 4.732 0 50 IJAA COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1ccc(Br)cc1 918198886 QONQCAFZHZBMKM-NRFANRHFSA-N 442.353 4.860 0 50 IJAA O=c1c(Br)c(N[C@H]2C[C@H](c3ccc(F)c(Cl)c3)C2)cnn1-c1ccccn1 1875391776 DCRWCULWJASHIH-JOCQHMNTSA-N 449.711 4.541 0 50 IJAA Cc1ccc(C(F)(F)c2nc(-c3cc4cc(Br)ccc4[nH]c3=O)no2)cc1 2325863208 ACJVYGZTLPFWHH-UHFFFAOYSA-N 432.224 4.789 0 50 IJAA O=C(Nc1c(Br)cc(Br)cc1Br)c1cccnc1 641373 QVDGSAWSFYVFIA-UHFFFAOYSA-N 434.913 4.621 0 50 IJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1 644905 CLFATALIMZCDPW-UHFFFAOYSA-N 447.365 4.791 0 50 IJAA CCOC(=O)c1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)sc2c1CCCC2 1101128 UHSSFKDWJTWENQ-UHFFFAOYSA-N 434.517 4.556 0 50 IJAA Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)c(C)c2C)n1C 2840729 PHHXEPJUFJKZPN-UHFFFAOYSA-N 445.386 4.901 0 50 IJAA C[C@@H](NC(=O)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1)c1ccccc1 8599904 HWXLAYNHZQTUMS-OAHLLOKOSA-N 428.458 4.742 0 50 IJAA Cc1nc2ccccc2n1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11664862 DQVRIZLEEKWATJ-HHHXNRCGSA-N 435.531 4.785 0 50 IJAA COc1ccc(CNCC[C@@H]2CCC(=O)N2CCc2nc(-c3ccccc3)cs2)cc1 12190550 CDQRXMHVANDDFE-NRFANRHFSA-N 435.593 4.532 0 50 IJAA Cn1c(CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)nc2ccccc21 12303661 UHNJEEOKRBHDPT-UHFFFAOYSA-N 428.939 4.997 0 50 IJAA CN(Cc1cnc(N(C)C)s1)C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 14969813 XCCWRJTVLFHPMW-SFHVURJKSA-N 440.579 4.614 0 50 IJAA O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(Cc2ccc(F)cc2)CC1 20608346 MRYBKOMUQLDNNR-UHFFFAOYSA-N 434.298 4.746 0 50 IJAA Cc1ccc(Sc2ncccc2C(=O)Nc2cc(N3CCNC3=O)ccc2F)c(C)c1 240465957 GBRZTNUIPNMQOJ-UHFFFAOYSA-N 436.512 4.771 0 50 IJAA CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1cc(C2CC2)nc(C(F)(F)F)c1 1875330511 RCMXEFTUFLJBAB-CQSZACIVSA-N 441.494 4.697 0 50 IJAA CNC(=O)c1cc(Oc2ccccc2NC(=O)c2cc3cc(Cl)cc(C)c3[nH]2)ccn1 2325737057 BWUBEVCQZITQDX-UHFFFAOYSA-N 434.883 4.929 0 50 IJAA C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1)c1ccccc1 1159712 SWQANVMFPNJFJP-IBGZPJMESA-N 443.572 4.609 0 50 IJAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c1 1193802 LIVVUXBLOXEAMB-MRXNPFEDSA-N 448.778 4.855 0 50 IJAA Cc1cccc(C(=O)Nc2nnc(SCC(=O)c3ccc(Br)cc3)s2)c1 2836496 HKFKDCJHFLCYAD-UHFFFAOYSA-N 448.367 4.836 0 50 IJAA CCc1cccc(C)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 2836647 YKXSOJHEBQDMDT-UHFFFAOYSA-N 440.540 4.526 0 50 IJAA CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(OCC)c2ccccc12)c1ccc(C)cc1 12411665 YZHXQCRRSHZEGV-OAQYLSRUSA-N 441.549 4.520 0 50 IJAA COc1cc([C@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccccc1F 12419603 SWQRRTWIACOENI-GOSISDBHSA-N 445.446 4.696 0 50 IJAA CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1cccc(C)c1 17097279 YVXDIRXBUWMYHY-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA COc1ccc(-c2noc(CC3CCN(C(=O)c4ccc(F)cc4Cl)CC3)n2)cc1 169754670 PYUMOFNJDXJJJL-UHFFFAOYSA-N 429.879 4.633 0 50 IJAA Cc1cnc(COc2cc(C(F)(F)F)nc3ccc(I)cc23)o1 253415858 ITDBQJWBUDBQQA-UHFFFAOYSA-N 434.155 4.734 0 50 IJAA O=C(c1cccc2ccccc12)N1CCC[C@@H](C(=O)N2CCn3c(cc4ccccc43)C2)C1 462843951 KLRMMCBJPCKAAI-JOCHJYFZSA-N 437.543 4.689 0 50 IJAA O=C(N[C@H]1CCCN(C(=O)c2cccc([C@H]3CCCOC3)c2)C1)c1ccc2ccccc2c1 499543574 HHRSNOIQGYKFOR-UIOOFZCWSA-N 442.559 4.768 0 50 IJAA Cc1c(C(=O)N2CC(c3cccc(F)c3)C2)sc2nc(Cc3ccccc3)nc(N)c12 1875257125 PSXAGDSQNVMRCR-UHFFFAOYSA-N 432.524 4.551 0 50 IJAA C[C@@H]1C[C@H](N(C)c2ncnn3c(Br)ccc23)CCN1Cc1ccc(Cl)cc1 1875381349 RMNBDUHBNQYDPN-RHSMWYFYSA-N 448.796 4.635 0 50 IJAA CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325729641 DHWIYWKOBOHOMZ-JCSUNJAGSA-N 448.450 4.799 0 50 IJAA CS(=O)(=O)Nc1ccc(-c2csc(Nc3c(Cl)ccc4nsnc34)n2)cc1 2325823764 DELQZQSXCPXXQS-UHFFFAOYSA-N 437.959 4.583 0 50 IJAA O=S(=O)(Nc1nc2ccccc2nc1NCCc1ccccc1)c1ccc(Cl)cc1 9601650 LXEASPXPMCIGKN-UHFFFAOYSA-N 438.940 4.739 0 50 IJAA CC1(C)C[C@@H](C(=O)NC[C@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)CCO1 12039923 SCFCFCACASFSRQ-DLBZAZTESA-N 433.470 4.997 0 50 IJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4cnn(C(C)C)c4)C3)cc2)c1 12207046 VZHPQIXNLKUDII-QHCPKHFHSA-N 432.568 4.990 0 50 IJAA C[C@@H](CNC(=O)c1ccncc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 15072444 BDXADGDOXOUJKM-NRFANRHFSA-N 429.564 4.659 0 50 IJAA CC(C)(C)OC(=O)N[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 34655907 PYLMUAAMLWWXJX-QHCPKHFHSA-N 447.531 4.973 0 50 IJAA Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(F)c(F)cc3c2=O)cc1C 67340642 ARUBNGPTXNOMHZ-UHFFFAOYSA-N 439.483 4.778 0 50 IJAA O=C([C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 460872045 PDULRBGKFVYQRH-KCZVDYSFSA-N 447.510 4.844 0 50 IJAA Cc1nc(C(=O)N2CCC[C@@H]2C[C@@H](O)c2ccc(F)cc2)nn1-c1ccccc1C(C)C 746251525 MCINLQNSQCCUAD-NFBKMPQASA-N 436.531 4.567 0 50 IJAA Cc1cnccc1N1CCCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 952967868 LYJUPTOSZKNHDB-UHFFFAOYSA-N 437.547 4.595 0 50 IJAA Cc1ccc(C2(CNC(=O)N[C@H]3CCN(c4ccc(F)c(Cl)c4)C3=O)CCC2)cc1C 1469580729 UPACZXYGUUFMJQ-NRFANRHFSA-N 443.950 4.622 0 50 IJAA Cc1oc2c(C)c(OC(=O)N3CCOCC3)ccc2c(=O)c1-c1nc2ccccc2s1 1159798 QSXZMFSGTOGJSS-UHFFFAOYSA-N 436.489 4.518 0 50 IJAA CCCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1C 1173143 MABSFLYDUKHRGO-UHFFFAOYSA-N 447.348 4.842 0 50 IJAA CCCCOC(=O)c1ccc(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)cc1 2688768 HJBFIXVDUOIALV-HSZRJFAPSA-N 434.492 4.596 0 50 IJAA CC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 2869106 MFVMXXKMZWPZGH-UHFFFAOYSA-N 436.533 4.868 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccnc(Cl)c2)CC1 12076314 SMYJIJRCTGGPKZ-UHFFFAOYSA-N 448.998 4.993 0 50 IJAA CCN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccsc2)CC1 14880933 CUQFULPSUVMWPC-VWLOTQADSA-N 440.653 4.847 0 50 IJAA C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C1=O 15004453 XOAIWKKCURUBNK-KRWDZBQOSA-N 449.551 4.567 0 50 IJAA c1cnc(-n2cccc2CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)nc1 15075145 CNSCZJZSQVQGGX-XMMPIXPASA-N 444.627 4.709 0 50 IJAA Cc1ccc(CNC(=O)c2c(NC(=O)C[C@H](C)CC(=O)O)sc3c2CC[C@@H](C)C3)cc1 19636787 TVOCJKRJVDSXRK-CVEARBPZSA-N 442.581 4.551 0 50 IJAA c1ccc(-n2cc(CNCc3ccc4nsnc4c3)c(-c3ccc4c(c3)OCO4)n2)cc1 55385985 YMVQCSMPZROBSB-UHFFFAOYSA-N 441.516 4.563 0 50 IJAA NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)c(Cl)c1 170617452 PVFLNNBPLSYOHU-UHFFFAOYSA-N 448.953 4.511 0 50 IJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229989546 QBIYPRGFEDEOSX-ISJGIBHGSA-N 442.515 4.835 0 50 IJAA Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2c(C)cc(=O)oc2c1 252694350 JKYQGNQJXKZSKU-QAQDUYKDSA-N 429.513 4.646 0 50 IJAA biogenic O=C(Nc1cccc(-c2ccc3c(c2)CCO3)c1)N1CCOC[C@@H]1C[C@H](O)c1ccccc1 772581297 TWEYEELVHHGHLE-DQEYMECFSA-N 444.531 4.645 0 50 IJAA COc1ccc(Br)cc1C1(c2noc(-c3cc(C)cc(OC)c3O)n2)CC1 1875335680 CEEUIDQXIFFWOX-UHFFFAOYSA-N 431.286 4.610 0 50 IJAA CCOc1nc(C(F)(F)F)ccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822704 JTHHQVFOBQUDCI-UHFFFAOYSA-N 428.838 4.836 0 50 IJAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)c1 670111 NXZPBIFLRJVMDJ-KRWDZBQOSA-N 427.456 4.532 0 50 IJAA CCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1 717289 GQHCTHZXUUDPTB-UHFFFAOYSA-N 433.321 4.533 0 50 IJAA COc1ccc(CCNC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)cc1OC 1068339 ZUBMNRRGZBXARW-UHFFFAOYSA-N 447.922 4.940 0 50 IJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(O)cc1 1111518 LWWVFFVOEWYIGH-UHFFFAOYSA-N 441.911 4.539 0 50 IJAA Cc1cc(Br)ccc1NC(=O)CSc1nnc(C)n1-c1ccc(F)cc1 1141463 ZEPJFRYFVGJDQT-UHFFFAOYSA-N 435.322 4.517 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1I 1214289 YMJLUAONZCKQAS-UHFFFAOYSA-N 436.474 4.959 0 50 IJAA CCOC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc(C(N)=O)c1C 2082028 NRQBHRBWPKZMJP-UHFFFAOYSA-N 436.942 4.761 0 50 IJAA O=C(NC1C2CC3CC(C2)CC1C3)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2778411 KJMMIASPXICROU-UHFFFAOYSA-N 430.430 4.563 0 50 IJAA CCCOc1ccccc1[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(C)=O 2977803 OYWVYNMFISEQTQ-QFIPXVFZSA-N 436.537 4.884 0 50 IJAA O=C(NCCCCc1ccccc1)c1ccc(C(=O)NCCCCc2ccccc2)nc1 4893041 BLUKOTSAFJFGPV-UHFFFAOYSA-N 429.564 4.587 0 50 IJAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C(=O)c2cc(F)ccc2F)C1 11666310 ZIWFHSNQKVJELT-MRXNPFEDSA-N 437.446 4.643 0 50 IJAA CC(C)CC[C@]1(C2CCN(CC(c3ccccc3)c3ccccc3)CC2)NC(=O)NC1=O 11881866 GYTZMOZGWDWOMX-HHHXNRCGSA-N 433.596 4.545 0 50 IJAA COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)c4cc5ccccc5oc4=O)C3)ccc2c1 12030799 VSNQEMUHWQNZBQ-NRFANRHFSA-N 441.483 4.690 0 50 IJAA O=C(NC[C@@H]1Cc2cc(-c3cnccn3)ccc2O1)c1cccc(-c2ccccc2F)c1 12183872 RREBIXHUOBLYLA-NRFANRHFSA-N 425.463 4.683 0 50 IJAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)c(OC)c1 12572678 MFJABMVZRMOLPP-FQEVSTJZSA-N 448.519 4.992 0 50 IJAA CCOCCOC(=O)[C@H](C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 13829504 MIJLZGZLQLAQCM-LBPRGKRZSA-N 433.810 4.893 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(C)c3C)cc2)cc1 13936386 RHOOLOKLMYWPES-UHFFFAOYSA-N 441.578 4.922 0 50 IJAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 1848443688 QMQIQBOGXYYATH-ANGXWDMBSA-N 430.629 4.685 0 50 IJAA COc1cc(COc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)cc(OC)c1OC 1156106 SAFFARZPUIOXQH-UHFFFAOYSA-N 430.884 4.930 0 50 IJAA biogenic COC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C(=O)Nc2ccccc2OC)c1C 2770080 UDTXBTVXRWMCBZ-UHFFFAOYSA-N 442.493 4.566 0 50 IJAA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)c1ccc2c(c1)OCCO2 2805483 MKNKTZBAQWXCLE-UHFFFAOYSA-N 443.322 4.652 0 50 IJAA CC(=O)c1cccc(NC(=O)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)c1 2853860 UJPIJOAKOAFZCU-UHFFFAOYSA-N 426.469 4.664 0 50 IJAA Cc1cccc2nc(CNCc3cc4cc5c(cc4nc3OCc3cccnc3)CCC5)cn12 11789379 OIETVIXDYODIIT-UHFFFAOYSA-N 449.558 4.943 0 50 IJAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2 17102584 MEMCYJKIQVWXFN-UHFFFAOYSA-N 438.553 4.747 0 50 IJAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCN(c2cnccn2)CC1 55120112 GWENIXMCOYQPTO-UHFFFAOYSA-N 427.508 4.555 0 50 IJAA Cc1cccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H]3C[C@H]3c3ccc4c(c3)OCCO4)[nH]2)c1 461061688 OGZXEZHNOREKPU-VWPQPMDRSA-N 429.520 4.624 0 50 IJAA COc1ccccc1NC(=O)NC1CCN(C(=O)c2cc3ccc(C(C)(C)C)cc3[nH]2)CC1 2325739125 YRNQXUZSULMSRX-UHFFFAOYSA-N 448.567 4.900 0 50 IJAA O=C(COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccccc1 646666 NVKAQFLXHIJDOF-UHFFFAOYSA-N 428.410 4.653 0 50 IJAA CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2)cc1 728794 LMDDWAGZTHQBHH-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1Cl 885107 GQWCLYVUYZTDTE-UHFFFAOYSA-N 449.359 4.823 0 50 IJAA COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1 888266 IFLXVVNQIZYEGE-UHFFFAOYSA-N 444.560 4.906 0 50 IJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2CC)cc1 1143973 URXMGNSVSDDDQP-UHFFFAOYSA-N 444.944 4.526 0 50 IJAA COc1ccc(CC(=O)NC[C@@H]2Cc3cc(-c4ccsc4)cc(Cl)c3O2)cc1OC 12149765 BINSDIBREXSVFG-SFHVURJKSA-N 443.952 4.748 0 50 IJAA Cc1cccc(-c2nc3cc(C)ccc3cc2CN(C(=O)Cc2nc(C)n[nH]2)C2CC2)c1 12152442 PSKJOMZKFRQIEM-UHFFFAOYSA-N 425.536 4.679 0 50 IJAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NC[C@@H]3CCCO3)CC2)cc1 12167837 QBXLNWPXDUDIMF-SANMLTNESA-N 435.612 4.776 0 50 IJAA COc1ccc(CN(C2CCCC2)S(=O)(=O)c2c(F)cccc2F)cc1OC(C)C 12204035 AYURENGFRMPBDR-UHFFFAOYSA-N 439.524 4.894 0 50 IJAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 12376955 WNSAZITZPZMZJI-FXAWDEMLSA-N 440.494 4.755 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccnc4)nc4ccccc34)c2C(N)=O)C1 13321889 OXKKFMLILYWBHQ-CQSZACIVSA-N 442.544 4.834 0 50 IJAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 19633067 TWUMTSWYBJCVKU-WOJBJXKFSA-N 441.000 4.939 0 50 IJAA O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 230018845 WVXMZNBDZCJBFX-WDJPJFJCSA-N 427.928 4.620 0 50 IJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC4(CC3)OCc3ccccc34)ccc21 759954207 YKUYFFBGBJZNHP-VWLOTQADSA-N 439.511 4.803 0 50 IJAA Cc1cnc(O)n1-c1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(Cl)cc3)n2)cc1 1875353013 UKMCGVUPIVFJCC-FQEVSTJZSA-N 435.915 4.927 0 50 IJAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NC(C)(C)C)c1cncc(OCC)c1 1875387189 SRSMPKCITFOYMV-HSZRJFAPSA-N 437.584 4.953 0 50 IJAA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc(C)s1 1120688 UHTDGIYKKZCLST-UHFFFAOYSA-N 437.439 4.793 0 50 IJAA O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)NC(=S)N1c1ccccc1 1195974 DHQSXGRERKFVLC-XMHGGMMESA-N 428.542 4.863 0 50 IJAA CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccccc2F)cc1 1427939 ZUTDYBMLPFJXFQ-JOCHJYFZSA-N 431.423 4.735 0 50 IJAA O=C(Nc1ncn(Cc2ccccc2F)n1)c1cc(-c2ccc(Cl)cc2Cl)on1 2799791 YDCRFKCAFXVKRE-UHFFFAOYSA-N 432.242 4.680 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc3c(c2)CCC3)c(C(=O)OC)c1C 2855834 HFQBVSYKOAWRJE-UHFFFAOYSA-N 445.610 4.623 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)[C@H]3CC=CCC3)CC2)c(Cl)c1 11956610 FSHQAOQFWXGSPO-KRWDZBQOSA-N 430.976 4.739 0 50 IJAA Cc1ccc(CN(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cc1 12432914 FVDLSBJRUNGOTK-UHFFFAOYSA-N 429.564 4.706 0 50 IJAA CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3c(C)cccc23)CC1 17097593 ILSFTIICNADSBY-UHFFFAOYSA-N 431.536 4.741 0 50 IJAA Cc1cccc(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1 18038090 XWMMDWNLNSEVAS-OAHLLOKOSA-N 446.787 4.904 0 50 IJAA CC(C)NC(=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]3CC[C@@]12C 334162448 TVVMFHADLJGFOA-AKVSXYTLSA-N 433.677 4.918 0 50 IJAA O=C1NC2(CCN(C(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)CC2)CO1 784410994 FPMNDLFUGSPTJZ-UHFFFAOYSA-N 437.499 4.770 0 50 IJAA CN(C)Cc1cnc(CN2Cc3cnn(-c4ccccc4Cl)c3CC(C)(C)C2)s1 952895030 XOJZSHOCOMGDAV-UHFFFAOYSA-N 430.021 4.628 0 50 IJAA CC[C@H](NC(=O)N[C@H](C)c1csc(C2CC2)n1)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875258013 KKJHLAPYGNJODE-PJQXDXOGSA-N 427.492 4.912 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3)nc3ccccc3c2=O)cc1 1303418 ANNUNIGXBPVXJR-UHFFFAOYSA-N 446.528 4.768 0 50 IJAA CCOC(=O)c1[nH]c2c(c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 8690964 XLEHMRMUGHKKKQ-KRWDZBQOSA-N 449.503 4.797 0 50 IJAA COCCN1C(=O)CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC[C@@H]21 12079868 YCYUKBWVUXCSIZ-XXBNENTESA-N 428.960 4.592 0 50 IJAA CC(C)NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 19648087 YPGFTJHFUXAJDQ-XHSDSOJGSA-N 448.629 4.867 0 50 IJAA O[C@@H](c1ccncc1)c1ccc2c(c1)CN(Cc1nc(-c3ccccc3)cs1)CCO2 55118956 SXBWWTBXJCLKGV-VWLOTQADSA-N 429.545 4.681 0 50 IJAA O=C(O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 169300093 GINQQBLQHJBPNW-LIOHBJMPSA-N 447.490 4.808 0 50 IJAA CC(C)(C)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 239235764 WQMBMAXTGAIWFA-FOZARLDVSA-N 441.527 4.761 0 50 IJAA C[C@H](NC(=O)Nc1cccc(Oc2ccccn2)c1)C(=O)Nc1cccc(N2CCCC2)c1 438657842 XZZXHIHDKBHEQY-SFHVURJKSA-N 445.523 4.623 0 50 IJAA COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O 1772572751 BNTANBUTBDVIHY-UHFFFAOYSA-N 426.444 4.657 0 50 IJAA O=C(NC[C@@H](c1cccc(O)c1)N1CCCC1)C1CC(c2ccc(C(F)(F)F)cc2)C1 1875254507 QNWLCDZFMWTPET-AJTFCVKESA-N 432.486 4.858 0 50 IJAA CC(=O)N1C[C@@H]2[C@@H](CCC[C@H]2NC(=O)Cc2c(-c3ccccc3)nc3ccccc3c2C)C1 1875259498 KCXLWSCJNZIHGC-BBVWWWHTSA-N 441.575 4.516 0 50 IJAA Cc1sc(-n2c(C)ccc2C)c(C(=O)N2CCC[C@H](NC(=O)c3ccccc3)C2)c1C 2325829079 ZSLHLDDIUFTBSN-NRFANRHFSA-N 435.593 4.807 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 1092963 QEOSHMVYQJDVCF-OVSCLSOGSA-N 443.502 4.980 0 50 IJAA biogenic CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1125181 BWWHWOWXBBLUDN-UHFFFAOYSA-N 441.380 4.595 0 50 IJAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1 1172971 RBGDPORMPVVDID-UHFFFAOYSA-N 432.505 4.804 0 50 IJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OC)c4)ccc3o2)cc1 1174156 JIZXDLVJEAARDE-UHFFFAOYSA-N 433.489 4.639 0 50 IJAA O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 2860505 MAQDUQDFHYBAAF-UHFFFAOYSA-N 426.851 4.799 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)c(Cl)c3n2)cc1 2987285 MAMIZECQBPDPGX-UHFFFAOYSA-N 438.837 4.703 0 50 IJAA O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Br)c(Cl)c1 9261414 YDMFLEBUNNJASQ-UHFFFAOYSA-N 438.734 4.807 0 50 IJAA O=C(CC1=CCCCC1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 15071593 NGPHADNREFVULA-JOCHJYFZSA-N 435.534 4.709 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 17094790 WXDSEVWXQFSYBS-UHFFFAOYSA-N 426.428 4.654 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=N)sc2c1CC[C@H](C)C2 19631811 MBXPKPLUVKKBFN-LBPRGKRZSA-N 440.521 4.536 0 50 IJAA C[C@@H](CN(C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)c1ccccc1 20600792 LNSLGMLKPKSAQM-KRWDZBQOSA-N 431.005 4.631 0 50 IJAA COc1ccc(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 45074624 UIDQSTVPYKMCEY-UHFFFAOYSA-N 447.487 4.540 0 50 IJAA COc1ccc([C@H]2CC(c3ccsc3)=NN2C(=O)c2cccs2)c(OC)c1OC 170618987 ANRPAYYIRNBZLQ-MRXNPFEDSA-N 428.535 4.827 0 50 IJAA O=C(N[C@@H]1CCCN(C(=O)c2cc3ccccc3c(Cl)n2)C1)c1cc2ccccc2o1 755582019 GSSMCKGENGXZBH-QGZVFWFLSA-N 433.895 4.669 0 50 IJAA O=C(NCc1cccc(NC(=O)c2ccccc2)c1)NC[C@@H]1[C@H]2CCc3ccccc3[C@H]21 1875253109 QYSZZLKOUBINLV-UBFVSLLYSA-N 425.532 4.714 0 50 IJAA O=C(OCc1ccc(-n2ccnc2)cc1)c1csc(COc2ccc(Cl)cc2)n1 2325749428 PNLQEQCZEQSIRL-UHFFFAOYSA-N 425.897 4.918 0 50 IJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCc2ccc(C)cc2)cc1 623271 FQEHIGXNPXQYDC-UHFFFAOYSA-N 449.547 4.935 0 50 IJAA Cc1c(Br)ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c1C 687353 KDMRROQLSMWQBC-UHFFFAOYSA-N 432.343 4.771 0 50 IJAA COc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1OC 865986 WMWNRYMLTKMMOT-VQIMIIECSA-N 446.429 4.813 0 50 IJAA CN(C)c1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(Br)cc1 1052952 FWRLJNXMBNNDIM-UHFFFAOYSA-N 441.734 4.656 0 50 IJAA COc1ccc2c(c1)c(CC(=O)NCc1ccco1)c(C)n2C(=O)c1ccc(Cl)cc1 1059193 VVOAIUJMJQAMAG-UHFFFAOYSA-N 436.895 4.752 0 50 IJAA CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2389466 XUKUVROJKPSLLU-DEOSSOPVSA-N 431.488 4.620 0 50 IJAA in-vitro O=C1CC[C@@H]2CN(Cc3c(F)cccc3F)CC[C@@H]2N1Cc1ccc(C(F)(F)F)cc1 12037514 GMTWKMQUQZZRTR-IERDGZPVSA-N 438.440 4.997 0 50 IJAA COc1ccc(-c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ccncc5)c4O3)o2)cc1 12248014 IGHLRSSRBMDBQP-NRFANRHFSA-N 426.472 4.751 0 50 IJAA Cc1ccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)s1 12314713 VDXQPISFSJSYKX-NRFANRHFSA-N 430.589 4.729 0 50 IJAA CCOC(=O)C[C@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1ccccc1Cl 12413274 SROUFEHIVUIMIE-KRWDZBQOSA-N 434.275 4.524 0 50 IJAA O=C(CC[C@@H]1CCCN(C(=O)C(=O)c2ccccc2)C1)Nc1ccc(C(F)(F)F)cc1 12459430 QMOCNCFVKHKZRC-INIZCTEOSA-N 432.442 4.546 0 50 IJAA CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 16159083 RKEWSXXUOLRFBX-UHFFFAOYSA-N 427.564 4.667 0 50 IJAA fda Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 16282710 ODDDAFNDQDYOBA-UHFFFAOYSA-N 436.924 4.907 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1Br 16393993 XPMUCDFGMHLGPC-UHFFFAOYSA-N 445.338 4.833 0 50 IJAA Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)cc1 17137617 CRPWUVLOANNUIW-UHFFFAOYSA-N 432.549 4.908 0 50 IJAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(C(C)C)cc2)CN1Cc1cccc(Cl)c1 20781160 XTWWZTAGNNKCIS-RPWUZVMVSA-N 428.020 4.721 0 50 IJAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 100099644 CAIPLUDSZJCLRO-WMZHIEFXSA-N 430.545 4.667 0 50 IJAA CCc1nc(C2CCN(C(=O)CCc3c(-c4ccc(F)cc4)[nH]c4ccccc34)CC2)n[nH]1 170611607 QODSYNYXAMAXOI-UHFFFAOYSA-N 445.542 4.993 0 50 IJAA COc1ccc(C(=O)O)c2c1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 1857783542 XGFODPFBDDSXNE-UHFFFAOYSA-N 429.472 4.701 0 50 IJAA CCC(CC)(CNC(=O)N=c1[nH]nc([C@@H]2CCCO2)s1)c1ccc(Cl)c(Cl)c1 1875320756 XNYSFFJWZLLOPO-HNNXBMFYSA-N 443.400 4.998 0 50 IJAA Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccccc1 832268 OUZXOTSWQVLZPU-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA O=C1N(Cc2ccccc2Br)c2ccccc2[C@]1(O)c1c[nH]c2ccccc12 1066090 KERUXLVAUPYOGR-QHCPKHFHSA-N 433.305 4.713 0 50 IJAA CCc1cccc(CC)c1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 1119172 FEFDCHJLEAFLAA-UHFFFAOYSA-N 429.369 4.523 0 50 IJAA CN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 1142157 DGMGRXYJJQAYBK-UHFFFAOYSA-N 442.151 4.559 0 50 IJAA COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2)cc1 1439662 OOINDJYQRUMGGA-UHFFFAOYSA-N 446.532 4.586 0 50 IJAA CC[C@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C(=O)OC)C1 2737589 DOCXSTXYLKHZHZ-ZETCQYMHSA-N 433.398 4.997 0 50 IJAA CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccc(Br)cc1 2836608 NDYSKWQCNUYINQ-AWEZNQCLSA-N 445.386 4.697 0 50 IJAA Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c1C 2861660 VGQHHFRNMQVSGW-UHFFFAOYSA-N 430.961 4.704 0 50 IJAA COc1ccc(/C=C/C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3ccoc3)c2)cc1 12212239 BESDVCGJULKTTP-JTPHSUOKSA-N 434.536 4.517 0 50 IJAA CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)CCc2[nH]nc3c2CCCC3)cc1 12447365 MLNQDIQUUVYKGD-JOCHJYFZSA-N 445.611 4.898 0 50 IJAA C[C@H](c1nccs1)N(C)C(=O)c1cc(-c2cc3ccccc3s2)cc(-n2cnnn2)c1 14881872 GXPWZUYXSYYGOD-CQSZACIVSA-N 446.561 4.834 0 50 IJAA COC[C@@H](C)NCc1cc2cc(C)ccc2nc1N1CCN(c2cccc(Cl)c2)CC1 14980606 QITVJJWKYRVHAT-LJQANCHMSA-N 439.003 4.648 0 50 IJAA CCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2nnc(CC)o2)cc1 20294932 QJFUFTBNHWUBTN-DEOSSOPVSA-N 446.576 4.942 0 50 IJAA O[C@H](c1ccncc1)c1ccc2c(c1)CN(Cc1nc(-c3ccccc3)cs1)CCO2 55118954 SXBWWTBXJCLKGV-RUZDIDTESA-N 429.545 4.681 0 50 IJAA CCCN(CCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 170596752 QSNIZVNJTYTBDG-UHFFFAOYSA-N 442.606 4.668 0 50 IJAA COc1ccccc1CN1CCC(NC(=O)COc2ccc(Oc3ccccc3)cc2)CC1 170649074 WXQHAAZTHVKVQN-UHFFFAOYSA-N 446.547 4.647 0 50 IJAA O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOC[C@@H]1C[C@@H](O)c1ccccc1 763731803 XHOYFJAVLGRGAT-WNCULLNHSA-N 440.543 4.654 0 50 IJAA C[C@@H](Cc1cccs1)C(=O)N[C@@H](c1cccc(S(C)(=O)=O)c1)c1ccc(F)c(F)c1 2325737679 BMCIEIBTITYOCV-QKKBWIMNSA-N 449.544 4.514 0 50 IJAA Cn1c(=O)c(CNC(=O)[C@@H](Cc2ccccc2)c2ccc(Cl)cc2)cc2ccccc21 2325873611 MYKLNUPZMBRFJQ-QHCPKHFHSA-N 430.935 4.835 0 50 IJAA O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 979109 DKQRPUJXUPZNBP-UHFFFAOYSA-N 443.528 4.729 0 50 IJAA Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccc(Br)c(Cl)c2)n1 1051091 FFWWSAGMDVHSEF-UHFFFAOYSA-N 437.750 4.927 0 50 IJAA CCOc1ccc(NC(=O)[C@@H]2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1 1155259 UMVPUIGYWJYKSU-INIZCTEOSA-N 438.336 4.831 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccccc2Cl)cc1 2982493 GOTLZSFIYNZBIX-UHFFFAOYSA-N 437.005 4.641 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3cccnc3SC)C2)cc1Cl 11767443 VMDAQGOZUQQKLA-OAHLLOKOSA-N 447.988 4.737 0 50 IJAA Cc1nc(C)c(CC(=O)N(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)s1 11937224 LQRRGXUHDJWATQ-QFIPXVFZSA-N 440.657 4.771 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2ccc(-n3cccn3)cc2)C1)NCc1ccccc1Cl 12456385 OTQMNUMGWGVYEP-HXUWFJFHSA-N 436.987 4.834 0 50 IJAA Cn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(-c2ccccc2)n1 12591277 OCRQTOAPOJRQHU-CHZKFRDHSA-N 446.982 4.679 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc(C)c(C)c1C(=O)NCc1cccnc1 16400266 ZSMBRBLBDDMZKP-UHFFFAOYSA-N 446.532 4.906 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccc(OC)c1)N2 101945722 SGTKAQYEFNTGPF-HHXXYDBFSA-N 436.478 4.957 0 50 IJAA O=C(NCCc1ccncc1)[C@H]1c2ccccc2C(=O)N(c2ccccc2)C12CCCCC2 169773991 KOQUBVALNALRII-RUZDIDTESA-N 439.559 4.887 0 50 IJAA CC(C)(C)c1ccc(-c2ccc(CNc3ccnc(C(=O)N4CCC(O)CC4)c3)o2)cc1 170598163 QGPIZHSUAIIXPY-UHFFFAOYSA-N 433.552 4.848 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc(C)c4)C(=O)N32)c1 951726895 OOLVUGPATAIKPG-UKILVPOCSA-N 437.499 4.968 0 50 IJAA COc1ccccc1OCc1ccccc1NC(=O)CCCc1ccc2c(c1)CC(=O)N2 1875255749 SMFPTZMJHSXBCV-UHFFFAOYSA-N 430.504 4.730 0 50 IJAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2nn[nH]n2)cc1 1875272740 HPKACLSKWVPXRN-UHFFFAOYSA-N 429.484 4.996 0 50 IJAA C[C@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@H](C)C1 999551 IGRYFWZVAXSJIS-UONOGXRCSA-N 428.458 4.774 0 50 IJAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 2687906 FTCVQQMMURFEQH-FMQWLBJXSA-N 442.799 4.807 0 50 IJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc1 9972724 CHBSFJVFMYDDOV-ISKFKSNPSA-N 445.588 4.952 0 50 IJAA C[C@@H](NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1)c1ccc(Cl)cc1 12470322 VTCMBYFUSOQRMQ-MRXNPFEDSA-N 426.944 4.611 0 50 IJAA COCc1ccc(CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)o1 14964645 BQZBPBVZUOPZQZ-UHFFFAOYSA-N 438.612 4.900 0 50 IJAA CC(C)(C)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 101719388 RERBILWPBDDPLO-PPMIAYNCSA-N 445.559 4.532 0 50 IJAA CC(C)c1ccccc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 169621108 AUVXLEDILFOJEZ-DEOSSOPVSA-N 426.520 4.772 0 50 IJAA COc1ccc(C)cc1-c1csc(NC(=O)[C@H](C)C2CN(C(=O)OC(C)(C)C)C2)n1 170600159 ZAHGYHQTXOVNNK-CQSZACIVSA-N 431.558 4.569 0 50 IJAA CCS[C@H](C)C[C@@H]1CC(=O)/C(=C/Nc2ccc(Cl)cc2Cl)C(=O)[C@@H]1C(=O)OC 208832954 KGOWJVJUFBNYEV-ZIYJNGTISA-N 444.380 4.768 0 50 IJAA CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 225540039 LMVYURKQRRGIQA-UHFFFAOYSA-N 437.005 4.681 0 50 IJAA CN(CC(=O)Nc1ccccc1C(F)(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 248027735 SOMIDSIHUPUOAD-SJLPKXTDSA-N 433.257 4.541 0 50 IJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3C[C@@H](OC=O)[C@]12C 253497571 JFAHDZYELPHHBK-SXJLXDQZSA-N 448.600 4.839 0 50 IJAA C[C@H](Cc1cccs1)C(=O)N[C@H](c1cccc(S(C)(=O)=O)c1)c1ccc(F)c(F)c1 2325737680 BMCIEIBTITYOCV-SPLOXXLWSA-N 449.544 4.514 0 50 IJAA COc1ccc(Oc2coc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3c2=O)cc1 940497 XHQXGSZQFSVVEA-UHFFFAOYSA-N 448.427 4.830 0 50 IJAA biogenic Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)c1C 1072853 MFGNQEQDSMGUSK-UHFFFAOYSA-N 428.941 4.688 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 2578399 FAMUGYDBFOLNOA-UHFFFAOYSA-N 433.986 4.741 0 50 IJAA COc1cc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2Cl)cc(OC)c1 8598735 CYKCJKHZXQFVQV-UHFFFAOYSA-N 436.899 4.960 0 50 IJAA CCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 8763745 FWUKKPIIDJLXLF-UHFFFAOYSA-N 441.866 4.628 0 50 IJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)CCC(=O)c1ccccc1 12438365 IJCLTZPWCFJTCS-UHFFFAOYSA-N 426.988 4.716 0 50 IJAA Cc1nc(SCC(=O)Nc2cccc(Cl)c2Cl)[nH]c(=O)c1Cc1ccccc1 15023446 LWGLQEZAQHIGIC-UHFFFAOYSA-N 434.348 4.707 0 50 IJAA COc1ccc(CCNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1OC 19646646 UZBHWWFIAXMVRP-UHFFFAOYSA-N 447.922 4.940 0 50 IJAA COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)N(Cc1nc(-c3ccccc3)no1)CC2 20653668 FCDAYFFDGNWPQH-RUZDIDTESA-N 443.503 4.607 0 50 IJAA COc1ccc(NC(=O)N2CCN(c3cc(C)nc(Nc4ccc(C)cc4)n3)CC2)c(C)c1 65363458 CVRYSLITSSKRGS-UHFFFAOYSA-N 446.555 4.508 0 50 IJAA CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O 205212633 CVNXUNVHFJANHX-HXUWFJFHSA-N 428.435 4.828 0 50 IJAA O=C(Nc1cccc2cccnc12)C(=O)NC1(c2ccc(Br)cc2)CCCC1 225742303 OYYVUSZRXPZBOZ-UHFFFAOYSA-N 438.325 4.522 0 50 IJAA COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 247818219 HAKHLVOKNOTMNL-NWZQTUALSA-N 432.557 4.515 0 50 IJAA O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 252430990 XJTZTFVJBLOQKJ-VCVMTHIISA-N 442.902 4.668 0 50 IJAA Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(I)cc3C)sc2n1 950123 DIZUMKAJGCCVKO-UHFFFAOYSA-N 437.306 4.661 0 50 IJAA COc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1COc1ccc(F)cc1 2747872 LKRQWGIYRPHQOW-STZFKDTASA-N 434.492 4.676 0 50 IJAA CSc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 2813060 KFBDIWIMADFXEA-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA CN(Cc1ccsc1)C(=O)[C@@H]1C[C@@H](Sc2ccccn2)CN1CC1CCCCC1 11791519 CUKINHWAOXTZQM-RTWAWAEBSA-N 429.655 4.917 0 50 IJAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)CC2CCCC2)CC1 12328387 UIGWCOPLBZROCR-HSZRJFAPSA-N 448.648 4.767 0 50 IJAA CC(=O)c1ccc(N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1 13320501 YRWNDHYFTFVHBS-UHFFFAOYSA-N 425.838 4.916 0 50 IJAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2cccc(Cl)c2)cc1OC 16115899 GSVPMEBEARYBGZ-GZTJUZNOSA-N 442.924 4.828 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 239121182 JMGXPSICSAALHX-BRWVUGGUSA-N 446.613 4.719 0 50 IJAA CCN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccs2)CC1 299765448 HARZHTZAWPDCJY-RUZDIDTESA-N 440.653 4.847 0 50 IJAA CCn1c(C(=O)N[C@@](C)(CC(=O)O)c2ccc(Br)cc2)cc2ccccc21 2325824322 YEFWFGQOZDMYMC-NRFANRHFSA-N 429.314 4.544 0 50 IJAA COc1cc(Br)c(C)c(C(O)c2cc(OC)cc(Br)c2C)c1 639832 SRHNPQTWDWAZEO-UHFFFAOYSA-N 430.136 4.927 0 50 IJAA CC(C)c1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c2)cc1 653961 OZEKAVSUJBHDDW-JOCHJYFZSA-N 438.421 4.810 0 50 IJAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1 1142947 PNZWXZODNMEWCT-UHFFFAOYSA-N 431.359 4.538 0 50 IJAA Cc1ccc(CN(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1155036 KIGSOIVKDSLFKQ-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O)C(=O)c1ccccc1 1159481 FJUSAKOUHONNAB-JOCHJYFZSA-N 427.456 4.614 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1161065 LQZUZPYPWLQYEU-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccc(Oc2ccccc2)cc1 1189418 GBZQBXHTCXZNSS-UHFFFAOYSA-N 430.913 4.537 0 50 IJAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCCC3 2117609 DLZQMZYOTBFXBG-UHFFFAOYSA-N 428.579 4.680 0 50 IJAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 2294918 SBTOVYDXPWSFFK-NDEPHWFRSA-N 438.527 4.804 0 50 IJAA Cc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1C 2873329 XXVLEGOFFSQHBK-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12 6269430 LTHWEYLVNACOJJ-UHFFFAOYSA-N 447.516 4.605 0 50 IJAA aggregator COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccc4nonc4c3)C2)cc1Cl 12301561 OBTJWNHGPWGKLB-OAHLLOKOSA-N 428.920 4.516 0 50 IJAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1F 12411630 MBGUGEPOBNMVME-UCQKPKSFSA-N 446.503 4.574 0 50 IJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCN(C(=O)c2ccco2)CC1 12454997 QDCKPOOAISQCHI-UHFFFAOYSA-N 433.430 4.610 0 50 IJAA CC(=O)c1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)s1 14959493 UDOAWDVNKBIQPW-INIZCTEOSA-N 432.973 4.553 0 50 IJAA COc1ccccc1-n1cc(CN2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)cn1 42972109 COYYBDLZFIZOFR-SFHVURJKSA-N 449.505 4.929 0 50 IJAA Cc1ccc(-c2nnc(CCC(=O)NCC[C@@H](O)c3ccc(Cl)c(Cl)c3)o2)cc1 225448525 HRCQPHRVXOMJPE-GOSISDBHSA-N 434.323 4.524 0 50 IJAA CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)C[C@H]1COc2ccccc2O1 241776835 RTBCDLOXEBUOGT-NBGIEHNGSA-N 432.520 4.537 0 50 IJAA CC[C@@H](NC(=O)/C=C/c1ccc(OCc2cccnc2)cc1)[C@H](O)c1c(F)cccc1F 2325747310 FZJAOKMXHBJXBK-OFFCPZEYSA-N 438.474 4.580 0 50 IJAA CSc1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)c1 687383 FHFXYBLNZQIJNK-UHFFFAOYSA-N 449.399 4.697 0 50 IJAA Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 1064991 LIPPIURMHJEVPY-UHFFFAOYSA-N 441.944 4.919 0 50 IJAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1 1073353 QFYSMWSGLTUGRL-UHFFFAOYSA-N 440.455 4.978 0 50 IJAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 1115528 LRNSQASRPNJRKY-UHFFFAOYSA-N 439.375 4.512 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)C1CCCCC1 1115559 JTISIIOTRMVJSW-UHFFFAOYSA-N 436.961 4.665 0 50 IJAA COc1cc(NC(=S)NC(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O 1172947 GRPVISGLAODOLP-UHFFFAOYSA-N 430.485 4.595 0 50 IJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)c1 2886388 KAGSXYWEEVSCQZ-UHFFFAOYSA-N 428.941 4.688 0 50 IJAA CCS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1 8598793 KCZZFAGRQUOVIC-UHFFFAOYSA-N 438.530 4.715 0 50 IJAA COc1ccc([C@H]2CC(c3ccc(OC)cc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1 9191970 PKXAFAMRMDCWFJ-XMMPIXPASA-N 444.487 4.621 0 50 IJAA COc1ccccc1CNC(=O)C1CCN(c2nc(C)c3cc(C(C)C)ccc3n2)CC1 11881960 HYUICJXJUZULIK-UHFFFAOYSA-N 432.568 4.603 0 50 IJAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2sccc2Cl)Cc2ccccc2O1 12128384 HVLDBZGHXOAWTP-NRFANRHFSA-N 442.968 4.776 0 50 IJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2sc(C)nc2C)C3)c1 14960563 JPHGMKVRBSEKIM-SFHVURJKSA-N 438.524 4.811 0 50 IJAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCCC2 19641765 NWJSZRAEKDZUQV-DLBZAZTESA-N 444.597 4.685 0 50 IJAA CCOc1cc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)ccc1O 20149501 OJCNDFDLLGUWQW-HXUWFJFHSA-N 438.597 4.591 0 50 IJAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1 23191877 SRVNUDPTPJAWCR-UHFFFAOYSA-N 427.552 4.773 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CSCCSC2)CC1 55269527 OSEZPXPCHCZAFQ-UHFFFAOYSA-N 447.588 4.742 0 50 IJAA O=C(N[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1cccc(Br)c1 169755702 XQKQKNSSTZWMJO-QGZVFWFLSA-N 445.748 4.501 0 50 IJAA C[C@@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@H]2CCOC2)CCC12CCOCC2 461704184 QMNZLVCWVGBVQB-VQTJNVASSA-N 432.568 4.530 0 50 IJAA CCNC(=O)c1[nH]nc(-c2ccc(OCc3ccccc3)cc2O)c1-c1ccc(OC)cc1 823128465 UHBFSMNAFMXBHJ-UHFFFAOYSA-N 443.503 4.787 0 50 IJAA COc1ccc2cc([C@H]3CN(C(=O)c4cccc(NC(=O)C(C)C)c4)CCO3)ccc2c1 952972659 VQUMADVXJKEEJW-XMMPIXPASA-N 432.520 4.657 0 50 IJAA C[C@@H](NC(=O)Nc1ncc(Cc2c(Cl)cccc2Cl)s1)c1nnc2ccccn12 1875257992 MVORHICWJRZRFO-LLVKDONJSA-N 447.351 4.966 0 50 IJAA N[C@@H](C(=O)NCCn1ccc2c(Br)cccc21)c1ccc(-c2ccccc2)cc1 1875351957 OHDJEBYXBGBVMP-HSZRJFAPSA-N 448.364 4.887 0 50 IJAA Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1c1ccn2ncc(Br)c2n1 2325840145 QVOAPKPRBKTXGU-CQSZACIVSA-N 437.773 4.648 0 50 IJAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccn([C@@H](C)c2ccccc2)n1 2325842070 NHQGSNPKEIDFQE-HNNXBMFYSA-N 434.359 4.673 0 50 IJAA CC[C@@H](OC(=O)c1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)c1ccccc1 992484 MNVZAKHIPUAKBC-OAQYLSRUSA-N 447.487 4.774 0 50 IJAA O=C(COc1ccc(I)cc1)Nc1ccccc1-c1ccccc1 1122375 KHFFKCSKRTWNCE-UHFFFAOYSA-N 429.257 4.976 0 50 IJAA O=C(Nc1ccccc1Cl)c1cc(Br)ccc1I 1214572 UUIBQHKZWRKMMC-UHFFFAOYSA-N 436.474 4.959 0 50 IJAA CCOc1ccccc1NC(=O)Cn1cnc2sc(C)c(-c3ccc(C)cc3)c2c1=O 1942832 BBEYINNHEIIECG-UHFFFAOYSA-N 433.533 4.779 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1)NC1CC1 12051415 XAFUDLOKAOEELN-NRFANRHFSA-N 428.580 4.810 0 50 IJAA O=C(NC1CCCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14531152 KGDUQKLTALEKJV-WIOPSUGQSA-N 447.623 4.536 0 50 IJAA CC(=O)Nc1ccc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 16399844 LYGGDNYLEYRJEI-UHFFFAOYSA-N 435.530 4.585 0 50 IJAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 17094979 PGGXFGLATCILHK-HUUCEWRRSA-N 426.538 4.627 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOc1ccc(Cl)c(C)c1 22228872 ZHBAHOUEFZSQSQ-UNOMPAQXSA-N 432.929 4.644 0 50 IJAA O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 49694340 WKXLGUFCTCLKMT-UHFFFAOYSA-N 438.531 4.769 0 50 IJAA Cc1[nH]n(-c2ccc(Cl)cc2)c2nc(CN(C)Cc3ccc(Cl)s3)cc(=O)c1-2 137907157 DNUAMFNQPCDDLU-UHFFFAOYSA-N 433.364 4.974 0 50 IJAA COc1ccc(OC)c(C2=NN(C(=O)c3cccs3)[C@H](c3cccc(N(C)C)c3)C2)c1 242339400 ZHNMPQGHVNOWFE-NRFANRHFSA-N 435.549 4.823 0 50 IJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN[C@@H](c4ccccc4Cl)C3)ccc21 801405837 DFVDLEZCJPHYNA-RPWUZVMVSA-N 446.934 4.581 0 50 IJAA CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)Cc1cccc(N2CCCC2)c1 1875342308 KRCQWEGDJXPJSR-MHZLTWQESA-N 445.632 4.954 0 50 IJAA COc1ccc(N[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC 640322 YGNLNIZZYMVYTP-VWLOTQADSA-N 448.519 4.530 0 50 IJAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 786427 FQOPTYPEGYWIFR-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 882080 IYCUIUSFQXKBBD-UHFFFAOYSA-N 439.924 4.728 0 50 IJAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 1070199 UFXQDGLLCJCKHJ-UHFFFAOYSA-N 428.872 4.990 0 50 IJAA O=C1C[C@H](SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 1114746 PJXDGPNTHNOIQZ-HNNXBMFYSA-N 439.846 4.800 0 50 IJAA Cc1cc(OCC(=O)NC(c2ccccc2)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3 1123452 HSHIZRAAEVWDGS-UHFFFAOYSA-N 439.511 4.875 0 50 IJAA CSc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 1151317 LZHJQXARQVUHKA-UHFFFAOYSA-N 426.563 4.551 0 50 IJAA CCOC(=O)c1ccc(NC(=O)COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)cc1 1977971 WDVHQUVVHJQARS-UHFFFAOYSA-N 443.455 4.654 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)NCCO)C1 2182377 QOSZCIFUOCSPTQ-CQSZACIVSA-N 434.989 4.527 0 50 IJAA COCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1 2853342 KDNFZVNFQAKJAI-HSZRJFAPSA-N 445.446 4.916 0 50 IJAA O=C(CC[C@H]1CCCN(C/C=C/c2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 12049336 MJOAHUVHSWDYQJ-HXNBDSKHSA-N 431.624 4.536 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)c(Cl)c1 12373626 AYFDLNZRGARURV-WWMYMODYSA-N 442.987 4.594 0 50 IJAA Cn1c(COc2ccc(C3CCCCC3)cc2)nnc1SCC(=O)Nc1nccs1 16381841 JKDSYEOKCQOIGZ-UHFFFAOYSA-N 443.598 4.629 0 50 IJAA Cc1cc(C)n(Cc2cccc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)c2)n1 20616145 WCWNHFILCCDPTK-UHFFFAOYSA-N 433.459 4.768 0 50 IJAA Fc1cccc(Cc2noc(CN3CCC[C@]4(CCCN(Cc5ccccc5)C4)C3)n2)c1 55052788 BTKCGRVZVRMROA-SANMLTNESA-N 434.559 4.678 0 50 IJAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(O)c(Cl)c1)c1cn(C(C)C)c3cccc(c13)N2 263586144 QPJJHOLZIAKBSD-OAQYLSRUSA-N 435.911 4.781 0 50 IJAA biogenic O=C(NCc1ccnc(Oc2ccccc2F)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 426838079 QHMCTPBNXHUTJJ-FQEVSTJZSA-N 431.471 4.936 0 50 IJAA c1ccc(SCc2nc(N3CCC[C@H](c4nc[nH]n4)C3)c3c4c(sc3n2)CCC4)cc1 1875262976 UNZXIGXCIFKNFM-HNNXBMFYSA-N 448.621 4.974 0 50 IJAA CC(=O)c1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)c3csc(Br)c3)o2)cc1 2325877625 WAMYNCVXUYCHTK-KRWDZBQOSA-N 448.294 4.529 0 50 IJAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccc(Br)cc1 1209704 GXUCMTIRGZRBHX-UHFFFAOYSA-N 438.281 4.978 0 50 IJAA O=C(CCc1c[nH]c2ccccc12)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 11839693 KCJAAXBGFXTWPT-UHFFFAOYSA-N 444.497 4.963 0 50 IJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(=O)N2CCCCC2)CC1 12303222 PBNMLGZGXOTFIW-UHFFFAOYSA-N 435.490 4.893 0 50 IJAA O=C(c1nc2sccn2c1CN1CCC[C@H]1c1nccs1)N1CCCCCCC1 12305349 WRGBVZOKCJTTCW-INIZCTEOSA-N 429.615 4.596 0 50 IJAA COC(=O)c1scc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 71864099 NVALAXBVOBNNKF-UHFFFAOYSA-N 436.324 4.974 0 50 IJAA CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCc1cccc(N(C)C)c1 170607620 QGWLMVIBMMOJLC-UHFFFAOYSA-N 426.948 4.827 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)ccc1O 253407395 JVOQXGBNVYPGTM-SFHVURJKSA-N 428.440 4.924 0 50 IJAA biogenic 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[C@]23C)O[C@@]12CC[C@@H](C)CO2 257357940 QVZULXNXCIFMTL-CLFUGFJNSA-N 430.629 4.973 0 50 IJAA CC[C@@H]1c2cc(Cl)cc(Cl)c2CCN1C(=O)CN(CCc1ccccc1)C(C)=O 1875346831 NODAYISGDSCQPH-JOCHJYFZSA-N 433.379 4.920 0 50 IJAA CC1(C)O[C@@H]2[C@H]3C[C@@H](C(=O)N=c4cc[nH]c5ccc(Oc6ccccc6)cc45)[C@@H](C3)[C@H]2O1 2325840356 YVSMLOJODLWROD-PJYWECNUSA-N 430.504 4.564 0 50 IJAA COc1cccc(C(=O)[C@H]2CCCN(C[C@H](O)Cn3c4ccccc4c4ccccc43)C2)c1 2325853134 DXZXLDDRSSJVEA-VXKWHMMOSA-N 442.559 4.759 0 50 IJAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1 1004472 RRNDNSKFTGDAPG-UHFFFAOYSA-N 433.512 4.810 0 50 IJAA O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 1072334 RQRAICTXEJDNDB-JTQLQIEISA-N 428.113 4.748 0 50 IJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1 1094705 XNVIWMOIIVTMGP-UHFFFAOYSA-N 441.285 4.735 0 50 IJAA COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 1121635 WQHDXRQGVJNHPK-UHFFFAOYSA-N 448.302 4.720 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3)nnc2-c2cccnc2)cc1 1250215 NRHQKZFCMRZIGJ-UHFFFAOYSA-N 446.532 4.712 0 50 IJAA CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1OCc1ccccc1 2058762 JLCDIOZXYKVTEB-QFIPXVFZSA-N 440.565 4.532 0 50 IJAA CCSc1nc2ccccc2n1C(=O)CCN1C(=O)c2cccc3cccc(c23)C1=O 8431356 VXDVXDCJYTXZOQ-UHFFFAOYSA-N 429.501 4.628 0 50 IJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCOc2ccccc2)CC1 11838337 QTJJDYVCADUBIC-UHFFFAOYSA-N 429.944 4.524 0 50 IJAA Cn1c(CN2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)nc2ccccc21 12307183 UUVPUUOUUMAFBF-OAQYLSRUSA-N 438.575 4.882 0 50 IJAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CC[C@H](c2ccccc2Cl)C1 12762155 RMNMGTAYTWSHAI-SFHVURJKSA-N 448.954 4.938 0 50 IJAA COc1ccc(-c2csc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19643616 XDYOBIUTIWTZSZ-SJORKVTESA-N 445.537 4.818 0 50 IJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cnc(C)s2)CC1 20388658 UMPGSQXSBVIZED-UHFFFAOYSA-N 426.504 4.858 0 50 IJAA NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1 1317791625 VFHREEXQPQQEPK-UHFFFAOYSA-N 430.439 4.568 0 50 IJAA CCc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)cc1 1775965086 CHDDZZAPBIALEO-UHFFFAOYSA-N 434.355 4.996 0 50 IJAA O=C(NC[C@H](Cc1ccccc1)c1ccccn1)N[C@H]1CCc2ccccc2-n2ccnc21 1875318595 UUGDOYIHNRFWAC-UPVQGACJSA-N 437.547 4.580 0 50 IJAA C[C@@H](OC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(=O)Nc1c(F)cccc1F 2325729657 PIQPFQDEYYEVNG-QSYFUGGGSA-N 442.393 4.875 0 50 IJAA COc1cccc(C(N[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)c2cccc(OC)c2)c1 2325873735 RNSADEGQJADDCW-HSZRJFAPSA-N 436.939 4.842 0 50 IJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 821196 OXDFUXLHKUOHHC-AWEZNQCLSA-N 426.460 4.521 0 50 IJAA COc1cccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 1154869 JSTOQRDBJZXMAL-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA Cn1ncc(Br)c1-c1nc2c3c4c(sc3ncn2n1)C[C@H](C(C)(C)C)CC4 2798123 HYSNMRHLGUDDFC-SNVBAGLBSA-N 445.390 4.653 0 50 IJAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 8959011 SKCKRWAHZIPVGT-WQRHYEAKSA-N 432.929 4.562 0 50 IJAA CC(C)C(=O)NC[C@H]1CCC2(CCN(Cc3ccc(N(C)c4ccccc4)cc3)CC2)O1 11912866 APJPARKXTCIFEY-RUZDIDTESA-N 435.612 4.740 0 50 IJAA C[C@@H](NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1nccs1 12042914 VVDBKMTYEQXVEN-IQGLISFBSA-N 433.577 4.659 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(Cl)s3)CC2)c1 12054304 AZHNMEUXHPDWIS-UHFFFAOYSA-N 434.989 4.690 0 50 IJAA C[C@H](c1ccon1)N(C)C(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 12161382 DNWUEZKRELCKPL-BCHFMIIMSA-N 431.536 4.533 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H]2C[C@@H]4C=C[C@H]2C4)O3)c1 12278456 MYLJUBLRJCDZAO-HPTYEUTDSA-N 439.939 4.656 0 50 IJAA CN(Cc1cc(-c2ccccc2)no1)C(=O)c1cc(COc2cccc3cnccc23)on1 12756325 ONALTYRASJBFSO-UHFFFAOYSA-N 440.459 4.729 0 50 IJAA CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1Br 13601798 VCGRAZNCERSHLE-UHFFFAOYSA-N 437.297 4.834 0 50 IJAA COc1cc(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)ccc1F 14956957 JTZINBBDSYIZKH-AREMUKBSSA-N 437.511 4.515 0 50 IJAA CC(=O)c1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cs1 15066439 BLSVDFZAFIAGRO-UHFFFAOYSA-N 425.579 4.925 0 50 IJAA COc1ccc(CCN(C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)cc1OC 15069741 QSCBTUKSNLFZLN-UHFFFAOYSA-N 443.547 4.942 0 50 IJAA COc1cc(OC)cc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)c1 17094649 SCCLIOBCEOXGDJ-UHFFFAOYSA-N 425.938 4.799 0 50 IJAA Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)sc3c2CCCC3)c1 17102365 UOUUNSBCDCCERJ-SJORKVTESA-N 438.549 4.793 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 18247227 HFHOXXCKQXYOKK-XOKHGSTOSA-N 442.309 4.594 0 50 IJAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(N2CCC(O)CC2)CC1 19220641 RRVXYGAIILIWKR-UHFFFAOYSA-N 431.580 4.738 0 50 IJAA O=C(N[C@H](N1CCCCCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19315513 LZUWFVUESRBSLI-CQSZACIVSA-N 428.585 4.751 0 50 IJAA O[C@H](CN1CCN(Cc2ccc(Cl)cc2)CC1)Cn1c2ccccc2c2ccccc21 19865739 MEFLBDDXWJTFIR-JOCHJYFZSA-N 433.983 4.627 0 50 IJAA O=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 33814638 SJKAFIMFJROESH-QGZVFWFLSA-N 433.599 4.679 0 50 IJAA COc1cccc([C@@H]2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC 101032075 HUNRMRVXJJPMKT-HNNXBMFYSA-N 434.830 4.606 0 50 IJAA C[C@@H](NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 221954283 GVKJDVVDKCBIJW-VQHMHIIYSA-N 434.374 4.531 0 50 IJAA CCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226815940 GIVHQZBGYVLNFQ-YTFSRNRJSA-N 448.906 4.790 0 50 IJAA Cc1cnn([C@@H]2CCCN(c3nnc(CC(C)(C)C)n3CCC[C@H]3CCCCO3)C2)c1 1492620438 FRBJUWOGLMFCSR-NHCUHLMSSA-N 428.625 4.562 0 50 IJAA CN(C)c1ncc2c(n1)CCN(Cc1ccc(Oc3cccc(Br)c3)cc1)C2 2325840040 MPOCJTDYUPPJGN-UHFFFAOYSA-N 439.357 4.656 0 50 IJAA CC[C@@H]1CCC[C@H]1C(=O)N=[S@](C)(=O)C1CCN(C(=O)CC(C)(C)c2ccccc2)CC1 2332239125 XKDWTSQUOSJJEZ-XLUDOVTJSA-N 446.657 4.796 0 50 IJAA CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 2320487 BXIRFNUOFLMUSX-JWQCQUIFSA-N 440.543 4.798 0 50 IJAA C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 8444561 ZCGFQXVEVHXCJB-XNJJOIOASA-N 436.459 4.911 0 50 IJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccccc2C(C)=O)CC1 11952151 HSUHIVFBGSJLPS-UHFFFAOYSA-N 427.928 4.571 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc(C(C)C)on2)CC1 12753167 BVVUKTZWORWRPF-QHCPKHFHSA-N 439.600 4.640 0 50 IJAA CN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)[C@@H]1CCCc2ccccc21 14949137 XNQWAVPHJBSMKU-RUZDIDTESA-N 432.564 4.616 0 50 IJAA CC1(C)C[C@@H](NCc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)CCO1 15067418 CKMUXCIEEXRDIW-FQEVSTJZSA-N 438.499 4.729 0 50 IJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccsc2)CC1 15069699 CNPSDNHMXYHDIV-VWLOTQADSA-N 440.632 4.884 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101286151 PKTRNCNBVFJKMK-FVCZOJIISA-N 443.330 4.582 0 50 IJAA O=C1N[C@]2(CCC[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]32)NN1c1ccccc1 229994159 UBLXJJQOWTZNHB-HPUZDQILSA-N 426.520 4.779 0 50 IJAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3 263585405 IFKGOYRJJCQSON-HFZDXXHNSA-N 437.628 4.790 0 50 IJAA biogenic Cc1cccc(CNc2ncnc3sc(C(=O)NCc4ccc(Cl)s4)c(C)c23)n1 299770854 RPHZOPSBLBLAEQ-UHFFFAOYSA-N 443.985 4.960 0 50 IJAA CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 1774020785 JXACCOKEEPXHCF-UHFFFAOYSA-N 441.721 4.923 0 50 IJAA O=C(c1cc(-c2ccc3ccccc3c2)[nH]n1)N1CCC[C@H](n2ccc(C(F)(F)F)n2)C1 1875332182 JWYHCPVJBOVHPF-SFHVURJKSA-N 439.441 4.923 0 50 IJAA COc1ccc(-c2nc(CCc3c(C)nn(C)c3C)n(CCC(F)(F)F)n2)cc1Cl 1875348436 QMQGUZYREOCIAF-UHFFFAOYSA-N 441.885 4.695 0 50 IJAA Cc1cccc([C@@H]2CCN(C(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)[C@@H]2C(=O)O)c1 2325852043 QSRYQXBQERWQCG-REWPJTCUSA-N 425.488 4.621 0 50 IJAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 786337 JRMIOICDVRCAHH-UHFFFAOYSA-N 435.578 4.743 0 50 IJAA O=C(Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2)c1ccc2c(c1)OCO2 1141355 JTHHPLWZOCLSTF-UHFFFAOYSA-N 426.538 4.670 0 50 IJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccsc1 1170847 QAUMPQPQYBIOJK-UHFFFAOYSA-N 427.522 4.645 0 50 IJAA COc1ccc(C(=O)N[C@H](Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1OC 1193803 WESKIWYHQZEKFY-INIZCTEOSA-N 438.138 4.895 0 50 IJAA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/NC(=S)N(c3ccccc3)C2=O)o1 1196784 UJPQMWGIKHCCRC-XSFVSMFZSA-N 426.501 4.703 0 50 IJAA O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OCC1c2ccccc2-c2ccccc21 2386072 IHHULIKSMJSELI-VWLOTQADSA-N 438.483 4.928 0 50 IJAA Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(Br)cc3F)ccc12 9033984 IMVNNUIMTGKSKX-UHFFFAOYSA-N 449.272 4.908 0 50 IJAA biogenic,in-vivo CC(C)C(=O)N1CCC(Oc2cccc(CN(C)Cc3cccc4ncccc34)c2)CC1 12005472 HTDPJOSFFVGGNK-UHFFFAOYSA-N 431.580 4.893 0 50 IJAA CO[C@H](C(=O)N1CCC[C@H](c2nc(SCc3ccccn3)ncc2C)C1)c1ccccc1 12098949 LXIGWATWWXQYGU-REWPJTCUSA-N 448.592 4.566 0 50 IJAA COc1ccc(Cc2nc3ccc(C(=O)NCc4nc5ccccc5s4)cc3o2)cc1 12457402 DLHKPQDRZVQMJC-UHFFFAOYSA-N 429.501 4.967 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 17988918 XYQJFTRTDDLEDL-QZTJIDSGSA-N 431.319 4.726 0 50 IJAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1=O)Nc1ccc(Cl)cc1 100314021 CWEWLZOPBOOXFN-OAHLLOKOSA-N 443.739 4.651 0 50 IJAA COc1ccc2oc([C@@H](C)Nc3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)c(C)c2c1 301462580 ZSGWKMOTXXERAJ-LLVKDONJSA-N 428.432 4.589 0 50 IJAA Cc1ccc(-n2nc(CC3CCC3)nc2C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1F 1875349128 NORQMBDMDIIFDK-SFHVURJKSA-N 428.552 4.999 0 50 IJAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)c(C)c1 673802 QCKWUYBHJMPNCS-UHFFFAOYSA-N 438.549 4.739 0 50 IJAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 754441 MNQJPTIIVOHXOE-MRXNPFEDSA-N 428.794 4.810 0 50 IJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 995357 USRYYCHCLHNSLS-JTQLQIEISA-N 427.353 4.829 0 50 IJAA O=C(C[C@H]1C(=O)N(c2ccccc2F)C(=S)N1C1CCCCC1)Nc1ccc(F)cc1 1071148 XNLDTLWQKVGLSO-FQEVSTJZSA-N 443.519 4.628 0 50 IJAA CCOC(=O)c1c(NC(=O)COc2ccc([C@@H](C)CC)cc2)sc(C(=O)OC)c1C 1121127 OSDMOKOWFYNVIE-ZDUSSCGKSA-N 433.526 4.551 0 50 IJAA COC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccc(F)cc3Cl)cc2oc1=O 1130871 OGZOZYXLTFLNHS-UHFFFAOYSA-N 425.239 4.842 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1Br 1173654 VSQQUTGONAUKCB-UHFFFAOYSA-N 447.276 4.993 0 50 IJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OC)c4)cc3n2)cc1 2852386 YPPOLROPOPSWER-UHFFFAOYSA-N 429.524 4.836 0 50 IJAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CCC(=O)O)[C@H]3c2ccc(OC)cc2)cc1 4256390 ZZVWZXKNRNMQJM-YFOIRRMSSA-N 448.519 4.692 0 50 IJAA biogenic O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)Nc1cccc(C(F)(F)F)c1 9378599 HQZGHRFZVVSQLL-UHFFFAOYSA-N 442.444 4.607 0 50 IJAA O[C@H](COc1ccccc1Br)CN(Cc1ccccc1)Cc1ccccc1 10013466 MKRMYZKHOYXMEQ-NRFANRHFSA-N 426.354 4.891 0 50 IJAA O=C(NC[C@@H]1CCC2(CCN(Cc3cccc4ccccc34)CC2)O1)c1cccc(F)c1 12099470 HJGPUKUQROOTGK-DEOSSOPVSA-N 432.539 4.923 0 50 IJAA CCn1ncc(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)c1C 12701384 CUULPIPOBHNEBC-UHFFFAOYSA-N 445.007 4.534 0 50 IJAA CCOC(=O)c1sc(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(C(=O)OC)c1C 13959786 XWCIPQLOUGZBTC-LSFYCGQFSA-N 433.570 4.955 0 50 IJAA O=C(c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCCCC1 14166299 ROXACXOZHSCBAW-UHFFFAOYSA-N 434.561 4.708 0 50 IJAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1 17099642 OBDDUKAUZJHCRL-UHFFFAOYSA-N 435.549 4.835 0 50 IJAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 19633296 MKJXZMVEWWCGDA-RYUDHWBXSA-N 441.336 4.650 0 50 IJAA O=C(c1n[nH]c2cc(OC(F)(F)F)ccc12)N1CCC(Oc2ccc(Cl)cc2)CC1 117176387 NZFICAQRFVDGBG-UHFFFAOYSA-N 439.821 4.799 0 50 IJAA C[C@H](NC(=O)CCc1cccc(F)c1F)c1nc(-c2ccc(Br)cc2)c[nH]1 170606031 NBUMRXPCZHFELN-LBPRGKRZSA-N 434.284 4.927 0 50 IJAA O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc2nc(-c3ccccc3)oc2c1 225419295 SDZCWMMFDMXERK-UHFFFAOYSA-N 428.416 4.743 0 50 IJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@]3(C)C2=O)cc1 239339063 LQIDFRGDSINPPB-MVERNJQCSA-N 428.488 4.527 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3ccc(OC(F)(F)F)cc3)C2=C1O 888090129 DHOTYAFHQXZQBS-IBGZPJMESA-N 441.409 4.927 0 50 IJAA CCN(Cc1ccccc1)C(=O)CNC(=O)NCc1ccccc1Oc1ccc(C)cc1 1468301929 SOZSMOFGNVCVGX-UHFFFAOYSA-N 431.536 4.635 0 50 IJAA CCC[C@@H](NC(=O)N=c1[nH]nc(C2CCOCC2)s1)c1cccc(C(F)(F)F)c1 1875320134 ICFMFZOSWSNOJT-OAHLLOKOSA-N 428.480 4.536 0 50 IJAA CC(C)c1ccc(C(C)C)c(S(=O)(=O)N[C@H](Cc2ccccc2)[C@H](O)C(F)(F)F)c1 1875343653 PSSPHDOYIGOIKQ-CTNGQTDRSA-N 443.531 4.746 0 50 IJAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NC[C@@H]1OCCc2ccccc21 2049513468 YTXPZISEKOIUQW-VWLOTQADSA-N 441.483 4.801 0 50 IJAA COc1ccc(N[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC 640320 YGNLNIZZYMVYTP-RUZDIDTESA-N 448.519 4.530 0 50 IJAA CCOc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 827726 MLWOZQHBEGASTB-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA COc1ccc([C@@H](C)NC(=O)c2ccc(C(=O)N[C@H](C)c3ccc(OC)cc3)cc2)cc1 2857733 HGFREVUVPSABKU-QZTJIDSGSA-N 432.520 4.686 0 50 IJAA COc1ccc(Cc2nnc(SCc3ccc(I)cc3)o2)cc1 2877437 XBCQPZBUOKOWBX-UHFFFAOYSA-N 438.290 4.566 0 50 IJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)/C=C/c2ccccn2)C3)c1 12097292 DEAMXUJZEKTMIQ-OEAKIKGJSA-N 430.479 4.532 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCC(=O)c3ccccc3)C2)c(C)c1 12440954 JIAOJLAZNVNBAI-HXUWFJFHSA-N 436.552 4.624 0 50 IJAA CCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(Cc4ccc(F)cc4)c3C)c(=O)c12 17096078 KKFNTZCPKIOCJK-UHFFFAOYSA-N 428.558 4.981 0 50 IJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1C 17097191 UZEGAVPGZMJUGP-UHFFFAOYSA-N 430.658 4.504 0 50 IJAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](NC2CCN(Cc3cccnc3)CC2)C1 19228811 NKCUSVUEPYJYJN-DEOSSOPVSA-N 433.575 4.674 0 50 IJAA O=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)C[C@H](NCc1ccccc1)CC3 20599236 BSGZVLIIIRDPRZ-LJQANCHMSA-N 435.980 4.807 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)c(C)c1 101929584 AWFDGFKVNMUOJG-TWOQFEAHSA-N 432.973 4.676 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 137014819 TUIANXONBNCETF-ILRDRHFLSA-N 441.549 4.812 0 50 IJAA O=C(c1ccccn1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 227072966 WAAAXVMBZZKAGF-DUOVIKOCSA-N 443.934 4.643 0 50 IJAA C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)c1ccccc1)[C@]1(O)C(C)(C)CCC[C@@]21C 257686814 YMUSGWGTHSRGHT-ZHCFNTEFSA-N 438.564 4.719 0 50 IJAA biogenic COc1ccccc1[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)F)cc1)c1nccn1C 748173612 RNZBUSFDPRXLAL-JLVIMGNISA-N 429.442 4.757 0 50 IJAA Cc1cc(C)c2nc(C3CC3)cc(C(=O)N[C@@H]3CCN(c4ccccc4Cl)C3=O)c2c1 1875303902 RNZLIAZLEHDBFF-HXUWFJFHSA-N 433.939 4.918 0 50 IJAA CC[C@H]1CC[C@H](C(=O)N[C@H]2CN(c3nc(CC(C)C)ccc3C(=O)OC)CC[C@@H]2C)CC1 1875336575 HKULUZIAPSXFJW-MXBUBSDBSA-N 443.632 4.614 0 50 IJAA CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccn2c1CSCC2 2325822658 HHDZKFZBJVYOBF-UHFFFAOYSA-N 426.413 4.636 0 50 IJAA O=C(O)[C@@H]1CS[C@@H](c2ccncc2)N1C(=O)c1csc(-c2ccc(Cl)cc2)c1 2325823218 KLJGOFONSNYJKI-LPHOPBHVSA-N 430.938 4.805 0 50 IJAA Cn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(Cl)cc1 1108498 JGTIYZGULDPWPE-UHFFFAOYSA-N 441.969 4.990 0 50 IJAA C[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)c2C(N)=O)C1 1114398 NSMZZIOFYWVAKZ-UWVGGRQHSA-N 427.353 4.685 0 50 IJAA Cc1ccccc1C(=O)NC(NC(=O)c1ccccc1C)c1ccc(Br)cc1 2952167 LSQBFMNUZSYHQD-UHFFFAOYSA-N 437.337 4.925 0 50 IJAA CC(C)CC(=O)C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 11662210 ZQPYJCUELILNNE-FQEVSTJZSA-N 431.536 4.627 0 50 IJAA CC[C@H](C)NC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 11868852 WHZVBWOBUPBGSG-INIZCTEOSA-N 438.597 4.688 0 50 IJAA CCc1nc2cc(F)ccc2n1C1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 12150957 XAUIHAWLROLWAT-UHFFFAOYSA-N 427.520 4.601 0 50 IJAA C[C@@H](Cc1cccs1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12298945 HLWJLPOTOMCZKV-IBGZPJMESA-N 435.593 4.548 0 50 IJAA Cc1ccn(CCn2c3c(cc(-c4cccc(F)c4)c2=O)CN(C[C@H]2CC=CCC2)CC3)n1 14748761 HIIJZHJCZLOHAW-NRFANRHFSA-N 446.570 4.574 0 50 IJAA CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCOc1cccc(C)c1C 15857247 KAXXROGPPJOLMQ-STZFKDTASA-N 427.522 4.874 0 50 IJAA CCCCc1ccc(S(=O)(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 19633472 DBVDPWXOLLBPIM-UHFFFAOYSA-N 441.424 4.843 0 50 IJAA CCn1ncc(-c2csc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)n2)c1C 20608205 UJSOXDDMJUZBCU-UHFFFAOYSA-N 440.476 4.554 0 50 IJAA O=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 33814637 SJKAFIMFJROESH-KRWDZBQOSA-N 433.599 4.679 0 50 IJAA O=C(Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)C(c1ccccc1)c1ccccc1 100979568 AMDVBCMIBMWQLY-KCXKOMAXSA-N 449.506 4.736 0 50 IJAA Cc1cc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)ccc1Br 169780415 QXKNZQSDGUIDCV-HXUWFJFHSA-N 442.357 4.802 0 50 IJAA O=C(NCc1cccc(-c2nc(-c3ccncc3)no2)c1)c1ccc(OC(F)(F)F)cc1 170610169 IQMMIOVPGUCGTF-UHFFFAOYSA-N 440.381 4.627 0 50 IJAA CCOC(=O)/C=C1\N[C@]2(C)CCCC[C@@H]2[C@]12C=C(C)[C@H](c1cc(C)ccc1OC)CC2=O 253471650 WQVSDWDDNOWAJV-WRSHRIPBSA-N 437.580 4.992 0 50 IJAA O=C(COC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1)c1ccccc1 991321 BSPCNSXVBGMLLN-UHFFFAOYSA-N 438.277 4.741 0 50 IJAA CCCN1C(=O)[C@@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 1064846 ULWWRMQZZNTGKX-MPBGBICISA-N 436.733 4.566 0 50 IJAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cc(-n2cnnc2)ccc1Cl 1076860 SONOJTINKBTGJT-UHFFFAOYSA-N 442.862 4.946 0 50 IJAA COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1 1119942 ZKDQUBKHXMXRRH-JLHYYAGUSA-N 447.560 4.612 0 50 IJAA CCOC(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)c(C(=O)OCC)c1C 1217275 FKSPQHHRRMCQJJ-UHFFFAOYSA-N 442.493 4.626 0 50 IJAA CN(C)CCC[C@@]1(c2ccccc2)C(=O)N(N(C)CCc2ccccc2)c2ccccc21 5688847 SGFWMKAFJPOSNI-NDEPHWFRSA-N 427.592 4.751 0 50 IJAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@H](c1ccc(OC)cc1)C2 9559844 XOWRRWYOAQTWME-LJQANCHMSA-N 447.531 4.907 0 50 IJAA Cc1c(C(=O)N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)[nH]c2ccc(Cl)cc12 12436394 HKFFNOZXSQNPAB-QGZVFWFLSA-N 425.916 4.618 0 50 IJAA COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)Nc2ccc(OC)cc2)cc1 15821660 RCDICVABSPRYFB-PXLXIMEGSA-N 436.895 4.767 0 50 IJAA COc1cccc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1OC 20211299 QRKMXXZFTYFQJG-FQEVSTJZSA-N 438.597 4.504 0 50 IJAA CC1=C(c2ccccc2)[C@]2(C)[C@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248331502 HJIBMEMUSZKZAV-JYKYMXOVSA-N 443.591 4.974 0 50 IJAA CC(C)n1c(S)nnc1CNC(=O)c1cccc(Oc2ccc(Cl)c(Cl)c2)n1 753574597 HWZQITUBVBYNIK-UHFFFAOYSA-N 438.340 4.572 0 50 IJAA COc1ccc(-c2cc(C(=O)N(Cc3ccc(F)cc3)c3ccccn3)no2)cc1OC 1857798625 RWHAITHBFWKUNR-UHFFFAOYSA-N 433.439 4.740 0 50 IJAA Cc1cccc(-n2cnc3cc(C(=O)N=c4[nH][nH]c(C)c4-c4cccc(F)c4)ccc32)c1 1875342338 LPZYAHFNVOVDQC-UHFFFAOYSA-N 425.467 4.846 0 50 IJAA Cn1cc(CCNc2nc(CN3CCCCC3)nc3scc(-c4cccs4)c23)cn1 2325716338 WWFVHKGZDCGEKD-UHFFFAOYSA-N 438.626 4.794 0 50 IJAA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccccc1OC)N1NC=NC1=N2 638214 VAIPNOUCMFOSDK-JWQCQUIFSA-N 438.487 4.508 0 50 IJAA COc1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3c(Cl)cccc23)cc1OC 1073815 AXQAVRPPZSISNQ-UHFFFAOYSA-N 447.922 4.940 0 50 IJAA O=C1N(Cc2ccccc2)c2ccc(Br)cc2[C@]1(O)c1c[nH]c2ccccc12 1108338 VGASMRQNILDAJW-QHCPKHFHSA-N 433.305 4.713 0 50 IJAA CCc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2882364 GYBWLNVPOKTUAV-UHFFFAOYSA-N 444.503 4.670 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(Cl)cc2C)cc1 2979157 XIXXTDIFPPQPGD-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA COc1cc([C@@H](C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 3991231 SBKZGLWZGZQVHA-MRXNPFEDSA-N 428.504 4.677 0 50 IJAA in-vitro Cc1ccc(CNC(=O)CCSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1 8587614 DIWOQUAOMAYZON-UHFFFAOYSA-N 430.577 4.911 0 50 IJAA CCCC[C@@]1(C2CCCCC2)Cc2ccccc2-c2nc(SCC(N)=O)[nH]c(=O)c21 9333973 MAZBSPJVUDEZSL-DEOSSOPVSA-N 425.598 4.579 0 50 IJAA COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c(NC(=O)c2ccco2)c1 10109739 WIWNELXXYJNVLI-UHFFFAOYSA-N 445.431 4.638 0 50 IJAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@H](CNC(=O)C24CC5CC(CC(C5)C2)C4)O3)n1 12055183 JTDHOJBQNGKSBN-BSMLIHBTSA-N 435.543 4.536 0 50 IJAA CC(=O)c1ccccc1C(=O)N1CCC[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 12203581 IICLLAQAKLKDBJ-OAQYLSRUSA-N 440.543 4.838 0 50 IJAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCC2 19645127 UASDFTWFYUAHPZ-IAGOWNOFSA-N 446.613 4.909 0 50 IJAA COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1OC 170614193 WFCCZTMASXHIIH-GOSISDBHSA-N 439.899 4.612 0 50 IJAA Cc1cc(C(=O)N2CC[C@]23CCCN(C(=O)OC(C)(C)C)C3)ccc1NC(=O)CC(C)C 170614479 BMCWCKUJJLINHT-VWLOTQADSA-N 443.588 4.595 0 50 IJAA O=C(Nc1ccc2c(c1)CCO2)[C@@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 195693727 WBOQOKMSLVSAGP-ZEQKJWHPSA-N 426.516 4.740 0 50 IJAA O=c1c(-c2ccccc2)coc2c3c(ccc12)OCN(C[C@H]1CCCN2CCCC[C@@H]12)C3 229711717 BSKACKTYAIEHIH-YKSBVNFPSA-N 430.548 4.876 0 50 IJAA Cc1cc2oc(=O)c3c(c2c2c1[C@@H](c1cc4ccccc4nc1N(C)C)CC(=O)O2)CCC3 263586941 ZXIQFUPNROHRGG-GOSISDBHSA-N 440.499 4.645 0 50 IJAA biogenic CSc1ccc2cc(CNC[C@@H]3CCCO3)c(N(C)Cc3csc(C)n3)nc2c1 299797566 NGVNPGOSAVYIJR-IBGZPJMESA-N 428.627 4.627 0 50 IJAA CC(C)n1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Cl)cc2)c1 334157004 JEPRDJVYEKDIEQ-UHFFFAOYSA-O 428.925 4.574 0 50 IJAA C[C@@H]1CC[C@](C(=O)O)(n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1C 2325821019 UGFDYIDEEYOAAI-LYGAQUJYSA-N 436.356 4.614 0 50 IJAA COc1cc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc(OC)c1OC 1431968 LMBGKEZGLRBZCH-UHFFFAOYSA-N 439.855 4.821 0 50 IJAA COCCCNC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCCC2 2107431 CSTMONCRWBDNFE-UHFFFAOYSA-N 428.598 4.943 0 50 IJAA CCC(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 4759807 RFLYDQWSMYWGPM-UHFFFAOYSA-N 427.548 4.516 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC1CCN(Cc2cccnc2)CC1 11754093 VYGCEXUGKSPIMJ-DEOSSOPVSA-N 429.612 4.843 0 50 IJAA Cc1ccc(C(=O)N(Cc2ccc(OCCc3ccccn3)cc2)C[C@H]2CCCO2)cc1 12244330 QWBWASBUTFHYLX-AREMUKBSSA-N 430.548 4.833 0 50 IJAA O=C(CCc1ccccc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12298890 VAUUHZFZKNGGNC-NDEPHWFRSA-N 446.635 4.506 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1)NCc1ccccc1F 12299855 STPJXOUECRTTFY-IBGZPJMESA-N 426.580 4.905 0 50 IJAA CCCn1ncc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)c1C 12457007 IYQMIYOFQKOWJQ-RUZDIDTESA-N 442.623 4.634 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NC2CCCC2)C1 17099181 DZPSCZCNCMATGC-AWEZNQCLSA-N 434.602 4.765 0 50 IJAA OCCOc1cccc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c1 42942828 WPQLGTSFOAQLHI-LJQANCHMSA-N 445.485 4.846 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(C(C)C)cc2)cc1 101672376 ADKGJPQEHDMNTP-ZCVJKFOLSA-N 440.609 4.619 0 50 IJAA Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 229899382 NYJVOOYIRMZESA-DNLXBLNOSA-N 429.564 4.962 0 50 IJAA COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O 1132432 ZYLIYQPAPKKGSL-UHFFFAOYSA-N 430.456 4.899 0 50 IJAA biogenic CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 1168261 BQDUWHOUOUOQHU-UHFFFAOYSA-N 430.913 4.537 0 50 IJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 2081870 USRYYCHCLHNSLS-SNVBAGLBSA-N 427.353 4.829 0 50 IJAA COc1ccc(OC)c(-c2cc(C(=O)NCc3ccccc3OC)c3ccccc3n2)c1 2762540 XYTMQMYBNUYLEQ-UHFFFAOYSA-N 428.488 4.858 0 50 IJAA COc1cc(NC(=S)NC(=O)c2ccccc2)ccc1NC(=O)c1ccccc1Cl 2826614 PNQMLXJSAUVHFH-UHFFFAOYSA-N 439.924 4.728 0 50 IJAA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc2c(c1)OCO2 2856897 QOTMJEYXWYTONP-UHFFFAOYSA-N 438.237 4.633 0 50 IJAA Cc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c(Cl)c1 2887170 XBWAQQXNCKXREM-UHFFFAOYSA-N 439.903 4.648 0 50 IJAA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccc(Cl)cc1F 12112221 NSWVICMGUVEEBN-IBGZPJMESA-N 432.967 4.905 0 50 IJAA CSc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(C)=O)c(N3CCCC3)nc2c1 20109591 KUHFJJFZDUKKTR-UHFFFAOYSA-N 449.576 4.834 0 50 IJAA Cc1ccnn1C[C@@H](C)CNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20615945 ZATYTNQDTRMATJ-ZDUSSCGKSA-N 447.486 4.677 0 50 IJAA CCCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2F)c(-c2ccc(Cl)cc2)n1 169756975 GVWCKMLIGBZVCN-UHFFFAOYSA-N 434.298 4.947 0 50 IJAA COc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1O 253407228 JQWMRLUPJRPTND-SFHVURJKSA-N 428.440 4.924 0 50 IJAA biogenic Cc1ccc([C@H]2OCCC[C@@H]2CNC(=O)c2csc(I)c2)cc1 464902969 UIVNQDOMSDLRSS-RHSMWYFYSA-N 441.334 4.559 0 50 IJAA Cc1ccc(CCC2CCN(C(=O)CN3CC[C@@H](C4Cc5ccccc5C4)C3)CC2)cc1 1875352210 XIKKRQDCXXTERA-HHHXNRCGSA-N 430.636 4.903 0 50 IJAA Cc1ncc(CN2CC[C@H](NC(=O)Nc3ncc(-c4ccccc4)s3)[C@@H](C)C2)s1 2325735528 KEJSIOWVGUXBFI-KSSFIOAISA-N 427.599 4.607 0 50 IJAA COc1cccc(C(=O)Nc2ccc(OCC(=O)c3ccc(Br)cc3)cc2)c1 993080 PBDDJJSCRGXXEB-UHFFFAOYSA-N 440.293 4.972 0 50 IJAA COc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 1065277 RCGUVOZNTNBDCS-UHFFFAOYSA-N 449.938 4.563 0 50 IJAA O=C(COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc2ccccc2c1 1122813 DNOZSNPNCFQVLE-UHFFFAOYSA-N 435.435 4.680 0 50 IJAA Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1Cl 2876672 NEEHHBCUWCXKCW-UHFFFAOYSA-N 448.903 4.606 0 50 IJAA C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2877901 MDZQHLXCUIAYCW-MRXNPFEDSA-N 428.941 4.800 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1cccc(F)c1 12247896 ZWAKXGLTIMEEFR-AWEZNQCLSA-N 441.528 4.849 0 50 IJAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14980811 SMLBLOLWLMWKCW-QFIPXVFZSA-N 449.982 4.956 0 50 IJAA NC(=O)CSc1nnc(CSCc2ccccc2)n1-c1ccc(Cl)cc1Cl 17103231 HFUDAHUDJKRPKL-UHFFFAOYSA-N 439.393 4.585 0 50 IJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OC2CCCC2)c1)C(=O)/C=C/c1cccs1 20779914 BCGJUHLAXKIMNW-ZVQQDINOSA-N 438.593 4.780 0 50 IJAA O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)c1ccc(Br)cc1 135746250 CMCWEFUSUQTTGL-ZCLUNYJNSA-N 441.321 4.720 0 50 IJAA O=C(COc1ccccc1Br)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1 170605880 WIQVCHPYHOEWJE-IBGZPJMESA-N 440.341 4.972 0 50 IJAA CNC(=O)c1cc(Cl)ccc1NC(=O)c1cc(C)nc2ccc(Br)cc12 751088093 ADOBGPXTWWSVTR-UHFFFAOYSA-N 432.705 4.571 0 50 IJAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)NCc2ccc3ncccc3c2)c1 792319504 CDKFZVITUUKILA-SANMLTNESA-N 441.531 4.689 0 50 IJAA O=C(c1cc(O)ccc1C(F)(F)F)N1CCC(O)(c2ccccc2C(F)(F)F)CC1 793968523 KTFABFMOCJPCKE-UHFFFAOYSA-N 433.348 4.554 0 50 IJAA COc1cc2c(cc1C(=S)N1CCOCC1)[C@H](C)CC(C)(C)N2C(=O)c1ccccc1 1848442830 KVPGCXYTTXVDOD-QGZVFWFLSA-N 438.593 4.636 0 50 IJAA O=C(O)[C@@H]1CN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC12CCOCC2 1857703537 URYMVBJZTOQHCP-FQEVSTJZSA-N 435.442 4.811 0 50 IJAA O=C(Nc1ccc(C(F)(F)F)nc1O)N1CCC[C@H]1c1ccc(Br)s1 1875391806 KLJCBKCFNLSASM-VIFPVBQESA-N 436.253 4.999 0 50 IJAA COc1cccc(Cl)c1-c1noc(C)c1C(=O)NS(=O)(=O)c1ccccc1C(C)C 2325742985 JKZICCNEINQXQR-UHFFFAOYSA-N 448.928 4.554 0 50 IJAA O=C(/C=C/c1ccc(F)cc1)NCc1cccc(CNC(=O)/C=C/c2ccc(F)cc2)c1 671430 DKLBDVUDXSEHDQ-VOMDNODZSA-N 432.470 4.624 0 50 IJAA Cc1ccc(CN(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1166587 DMCUFFIDLWTJCU-UHFFFAOYSA-N 436.577 4.750 0 50 IJAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1cc(Br)ccc1Cl 1181358 LLDKADRDMRSSQM-UHFFFAOYSA-N 438.778 4.830 0 50 IJAA O=C(N[C@H](Cc1ccc2ccccc2n1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2244305 IDOMHXAHHXHYMO-RUZDIDTESA-N 438.483 4.769 0 50 IJAA in-vitro Cc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)no1 2261981 RKURDFRODCNZDK-TZMCWYRMSA-N 425.798 4.746 0 50 IJAA O=C(NCCSCc1c(F)cccc1Cl)c1ccc(I)cc1 2870373 KLAIGFBSFOJYSH-UHFFFAOYSA-N 449.716 4.747 0 50 IJAA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(Cl)cc1 4143587 RILYDWCNFMISQH-UHFFFAOYSA-N 441.955 4.822 0 50 IJAA c1ccc(CCN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1 11908865 ZZPGCMQMENICCJ-UHFFFAOYSA-N 443.591 4.562 0 50 IJAA COc1ccc(/C=C/CN2CCOc3c(cc(-c4nc(C)cnc4C)cc3OC)C2)cc1 12037796 AESBTPAEHCQPNX-AATRIKPKSA-N 431.536 4.685 0 50 IJAA O=C(C1CC1)N1CCC(Oc2ccc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)cc2)CC1 12592073 QKBAEOGOLRBNJG-DEOSSOPVSA-N 436.527 4.583 0 50 IJAA CCOC(=O)C1(Cc2ccc(Br)cc2)CCN(C(=O)OC(C)(C)C)CC1 12957328 DVFVYGOJZOUJJB-UHFFFAOYSA-N 426.351 4.572 0 50 IJAA COc1cc(C(=O)N(Cc2ccc(OCC3CCC3)cc2)C2CC2)cc(OC)c1OC 15066907 IHALPMMQDLPLJM-UHFFFAOYSA-N 425.525 4.696 0 50 IJAA Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2cccc(C(=O)OCCN(C)C)c2)c1 96028232 NIBPKRKFHDVIJL-UHFFFAOYSA-N 440.584 4.846 0 50 IJAA Cc1sc(NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)nc1-c1ccc2c(c1)CCC2 498305219 UGIGCBIMHCSIIK-UHFFFAOYSA-N 446.507 4.545 0 50 IJAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N(C)[C@H]1CCCC[C@H]1C)C(=O)OC2 1875264420 HFJZIMCOPDIHER-NDVAJVOFSA-N 429.557 4.686 0 50 IJAA Cc1ccc(Cc2nc(-c3cc4cc(Br)ccc4[nH]c3=O)no2)c(Cl)c1 2325863820 XWKXPUFOHFWYRA-UHFFFAOYSA-N 430.689 4.893 0 50 IJAA O=C(c1cc(Cl)cc(Cl)c1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 755208 CQHABJQLTWKLDJ-UHFFFAOYSA-N 432.134 4.898 0 50 IJAA O=C(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 869672 IXDVSDNWUWVALS-UHFFFAOYSA-N 431.311 4.502 0 50 IJAA Cc1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 997464 GGZYACIWNQYFRD-HSZRJFAPSA-N 429.545 4.957 0 50 IJAA Cc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)oc2c1 1057211 CSJAGJXTUROQQG-HNNXBMFYSA-N 438.549 4.761 0 50 IJAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCCC1 1061588 XGJBUXUFPXSZSH-UHFFFAOYSA-N 427.715 4.900 0 50 IJAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NCc1ccccc1 1110000 CUXFSVBJTAGBGK-FOCLMDBBSA-N 447.494 4.975 0 50 IJAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NS(=O)(=O)c1ccc(F)cc1 2763429 NEKJMORBYRAZOE-UHFFFAOYSA-N 428.316 4.795 0 50 IJAA Cc1nn(C)c(C(=O)Nc2ccc3c(Cl)c(C(=O)N4CCCC4)sc3c2)c1Cl 2786189 KYGZNPFZFVKKOF-UHFFFAOYSA-N 437.352 4.738 0 50 IJAA CC[C@H](Sc1nnc(-c2ccc(NC(C)=O)cc2)n1C)C(=O)Nc1ccc(Cl)cc1 2836664 JZCKTCWOPMXDPR-SFHVURJKSA-N 443.960 4.603 0 50 IJAA COc1cc(Cl)c(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)c(OC)c1 8599953 QWZHORXAGMDSSK-UHFFFAOYSA-N 436.899 4.662 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccoc2C)O3)c1 11784403 CVETZYBFHLKQCX-KRWDZBQOSA-N 427.884 4.659 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)CCc1cn2ccccc2n1 11935495 ISUZTUWBOIPOEU-OAQYLSRUSA-N 427.552 4.591 0 50 IJAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc(-n2cnnc2)ccc1Cl 13124609 UOMZPKYMWVUMCH-UHFFFAOYSA-N 431.839 4.687 0 50 IJAA Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)c(C)c1 245311305 MWQRUOLFFTVKCY-YFNKSVMNSA-N 430.479 4.802 0 50 IJAA COCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3nc4ccccc4s3)cccc21 409415261 YMURFUXGJMCOFM-FQEVSTJZSA-N 435.549 4.640 0 50 IJAA C[C@@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@H](C)C1 999552 IGRYFWZVAXSJIS-ZIAGYGMSSA-N 428.458 4.774 0 50 IJAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl 1097301 SYFLJZZSSHFGOB-UHFFFAOYSA-N 441.258 4.515 0 50 IJAA Cc1ccsc1[C@@H]1[C@@H](Oc2ccc(Cl)cc2)C(=O)N1Cc1ccc2c(c1)OCO2 1422029 HEFRAVIBLFBWNT-VQTJNVASSA-N 427.909 4.970 0 50 IJAA CCn1cc(-c2nnc(S)n2-c2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)cn1 2731223 BPBHYAPJWLHAGQ-UHFFFAOYSA-N 448.383 4.608 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(F)cc2)cc1 2979086 PJRZIOMTTBCBDV-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA C[C@@H](OC(C)(C)C)[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 8535140 JAGUJJYTTFMJMR-OPAMFIHVSA-N 425.525 4.962 0 50 IJAA in-vitro CCOC(=O)COc1ccccc1[C@H]1CC(c2cccs2)=NN1C(=O)c1ccccc1 9171257 LUMRERCINMCUMH-HXUWFJFHSA-N 434.517 4.682 0 50 IJAA Cn1c(CNC(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)nc2ccccc21 11663746 JSGPCNMTFOPGKY-UHFFFAOYSA-N 430.895 4.889 0 50 IJAA COc1ccc(-n2cc(CNCc3cn4cccnc4n3)c(-c3ccccc3Cl)n2)cc1 11935571 NWHYFVRMWDUROT-UHFFFAOYSA-N 444.926 4.534 0 50 IJAA CCOCc1cc(CN(CCc2ccc(OC)cc2)CC2CCN(C)CC2)ccc1OC 11999118 UDRRYABHQSLZPM-UHFFFAOYSA-N 440.628 4.627 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3c(F)cccc3Cl)C2)c(OC)c1 12027924 HVGBFOYCLJXOKX-QGZVFWFLSA-N 448.966 4.805 0 50 IJAA CC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(Cl)cc1 12383366 CMORVICBSKYKGU-OXNYHJJDSA-N 435.701 4.829 0 50 IJAA O=C(NCc1ccc(CN2CCCCC2)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1 12429216 XMXKMWSRLLFHPP-UHFFFAOYSA-N 444.457 4.671 0 50 IJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN([C@@H]2CCSC2)CC1 14986358 ZGYFJHSVHLGNDF-IRLDBZIGSA-N 432.630 4.788 0 50 IJAA Cc1ccc(COc2ccc(Cl)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1 22241941 PHARLYLCOJQLJD-XKZIYDEJSA-N 432.932 4.998 0 50 IJAA O=C(c1ccoc1)N1CCC(Nc2ccc(Br)cc2OC(F)(F)F)CC1 225595042 JVKKLSPENRKDEL-UHFFFAOYSA-N 433.224 4.657 0 50 IJAA Cc1ccc(-c2noc(Cc3noc([C@H]4CCCN(Cc5cccc(F)c5)C4)n3)n2)cc1 761392129 ILJVJHPOMFAWAK-IBGZPJMESA-N 433.487 4.538 0 50 IJAA CC(=O)Nc1ccccc1SCC(=O)N1CCCC[C@@H]1c1ccc(CN(C)C)cc1 1506406126 FQGXAAGYXPMURJ-JOCHJYFZSA-N 425.598 4.553 0 50 IJAA O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](OC(=O)[C@@H]1CCc2c[nH]nc21)c1ccccc1 1875340426 ANEIYBOXYDQXPN-MJGOQNOKSA-N 430.291 4.670 0 50 IJAA C[C@@](O)(CNC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)c1ccccc1Cl 2325737312 GUZFBMITXXHJAN-BDTMADQZSA-N 426.875 4.704 0 50 IJAA Cc1ccc2c(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1 634091 CBLYFFDYXHKVMN-UHFFFAOYSA-N 439.493 4.708 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)Cc2ccccc2)cc1 1067680 OUFORFRVSHOONH-UHFFFAOYSA-N 439.309 4.648 0 50 IJAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(Cl)cc3)cc2oc1=O 1135830 IEHGBUXVRBNENJ-UHFFFAOYSA-N 428.868 4.512 0 50 IJAA biogenic CCOc1cc(C=O)cc(Br)c1OS(=O)(=O)c1ccc2ccccc2c1 2812486 GALFKVPZENDDSW-UHFFFAOYSA-N 435.295 4.581 0 50 IJAA CCOC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130727 DQJRHTSMMWQTPH-SECBINFHSA-N 439.579 4.722 0 50 IJAA CON(C(=O)c1cn(C)nc1C(F)F)[C@H](C)Cc1c(Cl)cc(Cl)cc1Cl 114242810 DGOAXBPOVUPPEB-MRVPVSSYSA-N 426.678 4.953 0 50 IJAA in-vitro O=C1C[C@@H](c2ccc(O)cc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253405843 INJBCGBDHLDEOD-INIZCTEOSA-N 434.831 4.966 0 50 IJAA biogenic CN1CC2(CCN(C(=O)[C@@H](Oc3ccc(Cl)c(Cl)c3)c3ccccc3)CC2)OC1=O 2325819117 SNLROFFNGCQQSC-IBGZPJMESA-N 449.334 4.557 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Cl)c2)cc1Br 1173591 LQPITKVCBCZUMW-UHFFFAOYSA-N 443.750 4.637 0 50 IJAA COc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br 1180848 YPWZZPDMYMJDRO-MFOYZWKCSA-N 434.311 4.703 0 50 IJAA O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)Nc1ccc(Br)cc1 2488101 MDVYEZQVRMPBKH-UHFFFAOYSA-N 425.204 4.788 0 50 IJAA Cc1cc(=O)oc2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Cl)n3)ccc12 2794005 BJDFAPQCTJOKOV-UHFFFAOYSA-N 444.274 4.894 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCn1c(=O)oc2ccccc21 2871889 PPHLXJPQXYENEY-UHFFFAOYSA-N 436.489 4.529 0 50 IJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1ccccc1 6142051 GNQZNWLVJIDMTL-QHAWAJNXSA-N 449.304 4.500 0 50 IJAA COc1ccccc1CCc1nc2ccccc2n1C1CCN(C(=O)c2ccoc2)CC1 11911721 JPNATPUXAJPOSM-UHFFFAOYSA-N 429.520 4.900 0 50 IJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cn(C)nc2-c2ccccc2)CC1 12055545 JLUHDWXGBUIWRK-UHFFFAOYSA-N 447.579 4.702 0 50 IJAA Cc1ccsc1C(=O)N(Cc1cc2cccc(C)c2nc1N1CCC(O)CC1)C1CC1 12077893 YTEARUPOPNEYSH-UHFFFAOYSA-N 435.593 4.679 0 50 IJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 136255875 ZTJMXKJXJKCFMB-YTFSRNRJSA-N 448.906 4.708 0 50 IJAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCc1ccco1)c1ccc(Cl)cc1 1875362312 ZWYTYHYIRQETMP-HSZRJFAPSA-N 449.938 4.504 0 50 IJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NC[C@@H](O)c1ccc(C(F)(F)F)cc1 2325744177 JGTVOSXFUATIBJ-ROTNKFJQSA-N 446.400 4.895 0 50 IJAA CN(c1ccc(C(=O)Nc2ccccc2Br)cc1)S(=O)(=O)c1ccccc1 821201 SSBSLAQCLCECDY-UHFFFAOYSA-N 445.338 4.527 0 50 IJAA COc1cc(Cl)ccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1218903 TUOGZKIYTKHRNC-UHFFFAOYSA-N 436.777 4.922 0 50 IJAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1Cc1ccc(F)cc1 1446141 BYRFKRUGSJPDKV-FCHUYYIVSA-N 425.843 4.739 0 50 IJAA COc1cc(NC(=S)NC(=O)c2ccccc2)ccc1NC(=O)c1cc2ccccc2o1 2210971 WBMRCLJRLUPFPW-UHFFFAOYSA-N 445.500 4.821 0 50 IJAA COc1ccccc1[C@H]1CCCN1C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)C1 12162572 IXLLIMGRBARQMH-HYBUGGRVSA-N 444.579 4.835 0 50 IJAA CCN(Cc1ccc(OC)c(COC)c1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 12709433 WELNWGIANNSANM-HSZRJFAPSA-N 428.592 4.757 0 50 IJAA CC(=O)c1sc(N(C[C@@H]2CCCO2)C(=O)COc2ccc(Cl)cc2Cl)nc1C 20607757 CVPJFACOKSKGPV-AWEZNQCLSA-N 443.352 4.552 0 50 IJAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2ccc(C)cc2C)cc1OC 32653816 ACQOBEIAPVVRKD-CPNJWEJPSA-N 436.533 4.792 0 50 IJAA Cc1cccc(-c2nnc(CN3CCC4(CC3)CCN(C(=O)OC(C)(C)C)CC4)o2)c1 170611988 JYAYBGPIWQFOHZ-UHFFFAOYSA-N 426.561 4.658 0 50 IJAA Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)CC1 226068711 ALUNPAKIKIVRFQ-UHFFFAOYSA-N 433.788 4.775 0 50 IJAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 244811337 SATUNPTUJFOSJI-ASDGIDEWSA-N 437.495 4.855 0 50 IJAA CC(=O)O[C@H]1C=C2C(C)=C[C@@H]3[C@H]4CC[C@@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 245247222 SDHHPVPFUVQWKY-NUEDSNLWSA-N 428.569 4.938 0 50 IJAA O=C(Nc1ccc(Br)cc1F)N1CCC2(CC1)OCCc1ccsc12 491330322 RWOFBKYDNCGUDD-UHFFFAOYSA-N 425.323 4.746 0 50 IJAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cn(C)c4cccc(C(=O)O)c34)nc2-c2ccccc2)o1 1776111795 QKPLPUBFERLHFQ-UHFFFAOYSA-N 441.443 4.568 0 50 IJAA Cc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)N(C)c2ccc(Br)cc23)cc1 643558 NYYMXIFMCCOJBX-HSZRJFAPSA-N 448.320 4.659 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1 652090 URSQNPPONHUJDL-UHFFFAOYSA-N 449.557 4.715 0 50 IJAA in-vitro O=C(COC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(Br)cc1 704482 HCNKNYIXRQKAAM-UHFFFAOYSA-N 438.277 4.741 0 50 IJAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)Cc1ccccc1 709120 WRJQDMRIHQDFCE-UHFFFAOYSA-N 425.506 4.790 0 50 IJAA COc1ccc(-c2noc(CC(=O)NCc3ccccc3)c2-c2ccc(OC)cc2)cc1 784507 KSOACLDHYWXXRH-UHFFFAOYSA-N 428.488 4.885 0 50 IJAA Cc1ccc(O)c(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)c1 844958 LMLIEECDZMACRE-UHFFFAOYSA-N 430.361 4.821 0 50 IJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 2979573 LNKTXRHAJOYOMY-UHFFFAOYSA-N 435.343 4.533 0 50 IJAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12308824 JHOMMQZNDRTTLZ-UHFFFAOYSA-N 429.520 4.660 0 50 IJAA COc1ccc([C@H](CNC(=O)c2nc(-c3cccs3)no2)Cc2ccccc2)cc1OC 12371225 UZCPHAZHUHUVRN-SFHVURJKSA-N 449.532 4.572 0 50 IJAA O=C(CCc1nc2ccccc2s1)N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12716687 NLPPEOVUTQFKHM-SFHVURJKSA-N 438.503 4.887 0 50 IJAA O=C(CCc1c[nH]c2ccccc12)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 14972674 HDMVJIASXPMXOM-QHCPKHFHSA-N 443.551 4.560 0 50 IJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc21 20605219 IPXRDMFQOOWKGA-UHFFFAOYSA-N 429.851 4.830 0 50 IJAA Cc1cc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c(C)n1Cc1ccccc1 302533915 JZSPPTPKNJIJGY-RUZDIDTESA-N 443.591 4.871 0 50 IJAA Cc1cc(C)c(S(=O)(=O)Nc2cccc(Oc3ncc(Br)cn3)c2)s1 431184494 TVXXTLTVWMYHBP-UHFFFAOYSA-N 440.344 4.511 0 50 IJAA COc1ccc([C@H]2[C@@H](c3nc(CC4CC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 749905760 JOURPJZYZZAMRF-CPJSRVTESA-N 447.535 5.000 0 50 IJAA C[C@@H]1c2cccc(Br)c2CCN1C(=O)C12CC3(N)C[C@@](C)(C1)C[C@@](C)(C3)C2 2325827259 ALVOMZASNYHWEL-FZSAUVCZSA-N 431.418 4.973 0 50 IJAA CC(C)CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 647513 ILTOYOLVORVDRQ-HIFRSBDPSA-N 445.283 4.692 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C2CCCCC2)cc1 658209 NJSQFVMMWLKJSO-UHFFFAOYSA-N 434.989 4.919 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 918693 UQRIQCSVYYSEOG-QFBILLFUSA-N 443.429 4.590 0 50 IJAA O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1156782 YLWQSDFOGUSHOX-UHFFFAOYSA-N 447.771 4.686 0 50 IJAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2c(OC)ccc3ccccc23)cc1 1209744 LMQCDSWQDAEEEQ-HSZRJFAPSA-N 447.560 4.679 0 50 IJAA O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(c2ccccn2)CC1 2772748 QJZOIZFWKASKFR-UHFFFAOYSA-N 428.923 4.913 0 50 IJAA CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccccc1 2868631 LAYIPZWMQJTEAE-UHFFFAOYSA-N 449.363 4.761 0 50 IJAA CCc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NC[C@@H]3CCCO3)[nH]2)cc1 8594980 GQJVMAALMMTUFF-FQEVSTJZSA-N 439.556 4.833 0 50 IJAA Cn1cc(CC(=O)N(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c2ccccc21 11934586 RTYCBVCBQROSLN-UHFFFAOYSA-N 444.623 4.799 0 50 IJAA O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NCc1nc2ccccc2s1 12197523 KLGQBOAPUABRTB-SANMLTNESA-N 443.572 4.737 0 50 IJAA CSc1nnc(CCNC(=O)[C@H](c2ccccc2)C2CCCC2)n1-c1ccc(F)cc1 12247638 BLHQCKSFCHRCAJ-JOCHJYFZSA-N 438.572 4.761 0 50 IJAA COc1ccc2cc(-c3n[nH]cc3CN3CCC([C@H](O)c4cccnc4)CC3)ccc2c1 12434358 ULBMCOAEIWRHQX-SANMLTNESA-N 428.536 4.579 0 50 IJAA O=C(COc1ccccc1)Nc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1 16361869 UHXDBCZRFAMIQE-UHFFFAOYSA-N 428.532 4.946 0 50 IJAA CN1CCc2nc3sc(C(=O)c4ccc5c(c4)OCO5)c(N)c3c(-c3cccs3)c2C1 20000443 FKDAKFILZISFJH-UHFFFAOYSA-N 449.557 4.555 0 50 IJAA O=C(N[C@H]1CCN2CCC[C@H]2C1)c1ccc(Oc2ccc(Br)cc2)c(F)c1 252511564 HZHFQRYOWFJABM-IRXDYDNUSA-N 433.321 4.737 0 50 IJAA COc1ccc(C(=O)NCc2cnc3ccccc3c2)cc1Oc1cc(F)cc(CN)c1 1857707159 GROKRKLSOHULNE-UHFFFAOYSA-N 431.467 4.564 0 50 IJAA CC[C@@H](Cc1ccc(C)cc1)NC(=O)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 1875265268 ATFFWNIHJPKPHE-RBUKOAKNSA-N 431.462 4.542 0 50 IJAA CCN(CC)[C@@H](C(=O)OCc1nc2cc(F)ccc2n1CC(F)(F)F)c1ccccc1 2325727209 WJIAUUFGUJOTIQ-HXUWFJFHSA-N 437.437 4.864 0 50 IJAA C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 674671 ZCGFQXVEVHXCJB-CXMBCZLWSA-N 436.459 4.911 0 50 IJAA COc1ccc(O[C@@H]2C(=O)N(c3ccccc3Cl)[C@H]2c2ccc(OC)c(OC)c2)cc1 729395 CDZFHDZREXPTBF-GOTSBHOMSA-N 439.895 4.901 0 50 IJAA CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 1066892 QUTNBLXSEXLGFB-UHFFFAOYSA-N 446.507 4.569 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(Cl)cc2)cc1 2983123 IVVKWYUZMUFQOR-UHFFFAOYSA-N 437.005 4.641 0 50 IJAA Cc1cccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccc(C)cc5c4s3)C[C@H]2C)c1 8604778 OYLAGLIOBUVAOT-QGZVFWFLSA-N 431.561 4.711 0 50 IJAA Cc1ccccc1CSc1nnc([C@H](C)NC(=O)c2c(-c3ccccc3)noc2C)n1C 12035683 IHEWZQOLRFEZSK-INIZCTEOSA-N 447.564 4.870 0 50 IJAA CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 13936372 HQDTXQDJMWHIEV-UHFFFAOYSA-N 441.578 4.867 0 50 IJAA CC(C)c1cc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)on1 14966033 CHKKZHDHZJOHPA-UHFFFAOYSA-N 437.506 4.844 0 50 IJAA COC(=O)CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C1=O 16189812 JEZAKBZOQFAXHY-MDWZMJQESA-N 425.940 4.762 0 50 IJAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCCC[C@@H]1c1cccnc1 39353415 CUEKVKVEFQUWIZ-AOYPEHQESA-N 427.548 4.771 0 50 IJAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1)Cc1nccs1 55282018 XZOQRDMWXRYIBD-LJQANCHMSA-N 441.622 4.768 0 50 IJAA O=C(c1ccc(CN2CCCC2)cc1)N1CCO[C@H](c2cc(F)c(Cl)cc2Cl)C1 170622641 PRKLNUVIBNJYQT-NRFANRHFSA-N 437.342 4.942 0 50 IJAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 253383321 LEHDGEHPOHUFBQ-GSTLAZBSSA-N 448.522 4.639 0 50 IJAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3cnn(-c4ccccc4F)c3C)c12 435381402 WCDPIXVSEZLFMY-UHFFFAOYSA-N 440.482 4.829 0 50 IJAA Cc1ccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c(Cl)n1 2325820251 JWKXVGIDUPSXCK-UHFFFAOYSA-N 426.731 4.570 0 50 IJAA O=C(N/C(=C/c1cccc(Br)c1)C(=O)N1CCCCCC1)c1ccccc1 1188104 RSQYYBBUHMGWDY-CAPFRKAQSA-N 427.342 4.623 0 50 IJAA O=C1CC[C@](CCC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)(Cc2ccc3ccccc3c2)N1 11910338 KEGDKHMCCJZPNC-YWEHKCAJSA-N 444.550 4.967 0 50 IJAA COc1cc(/C=C/CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)ccc1O 11998819 PMRNBPXALOOLDD-JLEGMICCSA-N 431.532 4.585 0 50 IJAA CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)c1cc(COc2c(F)cccc2F)on1 12572472 QJUJSRUUZCQPAL-XMMPIXPASA-N 426.463 4.972 0 50 IJAA Cn1cc(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2c(F)cccc2Cl)cn1 12837019 YCSCGTMNFKSUEM-DEOSSOPVSA-N 436.918 4.801 0 50 IJAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)Cn1ccc(C)n1)C2 14986482 SXUXSCLXEQZEQQ-UHFFFAOYSA-N 433.533 4.503 0 50 IJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccco2)cc1 16319917 XQZHSJZDYGJFEJ-XMHGGMMESA-N 438.867 4.519 0 50 IJAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(C(=O)[C@H]2CCCCO2)CC1 19228688 CFPLWTHOHFZBCK-XMMPIXPASA-N 431.536 4.581 0 50 IJAA COC(=O)c1cccc(O[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 19799974 RAGYJRLZIDVCLZ-MRXNPFEDSA-N 437.106 4.632 0 50 IJAA COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c(OC)c1OC 42437774 HDAOXWFFMWZTCW-OAHLLOKOSA-N 443.494 4.760 0 50 IJAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc2c1OCO2 263584842 BNJBRPRFULKLTR-GOSISDBHSA-N 426.472 4.901 0 50 IJAA biogenic CC(C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O 299783305 YTNUUTQRHZIVTD-NRFANRHFSA-N 449.595 4.512 0 50 IJAA O=C(N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)N[C@@H]1CCc2cc(Cl)ccc21 446506939 RIAGHLCMXIBLJF-SJORKVTESA-N 435.837 4.553 0 50 IJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2cc(C)nc(-c3cccnc3)n2)cc1 1875256744 WUAYATZZELXQMR-UHFFFAOYSA-N 446.532 4.855 0 50 IJAA Fc1ccccc1Cn1nc(Cc2cccnc2)nc1-c1cccc(OC[C@@H]2CCCO2)c1 1875348921 HHCOFJOBPAGIGE-QHCPKHFHSA-N 444.510 4.676 0 50 IJAA C[C@H](OC(=O)c1ccc(-n2ccnc2O)cc1)c1nc(-c2cccc(C(F)(F)F)c2)no1 1875352407 GFJAQDWHVWLDBI-LBPRGKRZSA-N 444.369 4.565 0 50 IJAA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 805451 CHKSOAQINKFOMG-UHFFFAOYSA-N 431.311 4.502 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 839727 CNBJYMFADVOSHF-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA O=C(OCC(=O)c1cccc2ccccc12)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1121261 BKXHVEDGFWZUIK-UHFFFAOYSA-N 435.435 4.680 0 50 IJAA COc1cc(NC(=O)COc2ccc(Cl)cc2Br)c(OC)cc1Cl 1211714 XTZADPMQXPRJKM-UHFFFAOYSA-N 435.101 4.791 0 50 IJAA Cc1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c1 1218776 QOMPRVXPXSMESB-HNNXBMFYSA-N 434.751 4.547 0 50 IJAA Cc1cc2nc3s/c(=C\c4ccc(OCc5ccccc5F)cc4)c(=O)n3c2cc1C 2191665 XKIWCSCEEGKZBQ-QRVIBDJDSA-N 430.504 4.792 0 50 IJAA Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1 2868653 SDPZQVSDCCEQFL-UHFFFAOYSA-N 437.750 4.629 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 4664781 ABVIEQCPXIOJDM-JKSUJKDBSA-N 431.485 4.645 0 50 IJAA C[C@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)on1 12004608 NOAAGHPJGRWWEA-GOSISDBHSA-N 442.515 4.950 0 50 IJAA Cc1ccc2occ(CN3CCC4(CC3)C[C@@H]4C(=O)Nc3ccc(F)c(F)c3)c(=O)c2c1 12079430 WZEUUJWXBNCNNE-LJQANCHMSA-N 438.474 4.620 0 50 IJAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccoc2)CC1 14990201 PKHOMZSRXVOTSE-MHZLTWQESA-N 433.596 4.647 0 50 IJAA CC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CNCCC2=CCCCC2)CC1 14998280 JJVNRYTUCFVXKZ-UHFFFAOYSA-N 426.992 4.537 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C)cc2C)CC1 15066215 XCJOWIFGNLKBIU-UHFFFAOYSA-N 447.539 4.630 0 50 IJAA Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccccc2F)N(Cc2cccnc2)C3=O)cc1C 16448247 BTHYGIWGUPTEIL-DEOSSOPVSA-N 428.467 4.679 0 50 IJAA COc1ccc(-c2csc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19643619 XDYOBIUTIWTZSZ-IRXDYDNUSA-N 445.537 4.818 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccc(OC)c1)N2 35823970 SGTKAQYEFNTGPF-SZVBFZGTSA-N 436.478 4.957 0 50 IJAA O=C(O[C@H](c1ccccc1)c1ccccc1Br)c1ncn(-c2ccccc2)n1 1875335833 IWKNDERKNKOHIR-HXUWFJFHSA-N 434.293 4.976 0 50 IJAA CSc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 1120088 HEPQJSSQJSHMNJ-UHFFFAOYSA-N 444.553 4.690 0 50 IJAA COc1cc(OC)cc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)c1 2881456 QLDABSIWDBASIN-UHFFFAOYSA-N 440.883 4.870 0 50 IJAA COc1ccc(CCN(Cc2cc(Cl)cc(OC)c2OC)CC2CCN(C)CC2)cc1 11817948 NYWIJVMZMJPWML-UHFFFAOYSA-N 447.019 4.752 0 50 IJAA CCc1nc(C)c(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)[nH]1 12306538 LGFARSSESCMQON-UHFFFAOYSA-N 445.007 4.603 0 50 IJAA C[C@@H](NC(=O)CSc1ccc(O)cc1)c1nc(-c2ccc(Br)cc2)c[nH]1 170606014 NANKAUXLIKCBQR-GFCCVEGCSA-N 432.343 4.514 0 50 IJAA O=S(=O)(Cc1ccc(Br)c(F)c1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 1463587525 KMDRGTBULQEVRG-CTYIDZIISA-N 432.742 4.607 0 50 IJAA Cc1cccn2cc(-c3ccc(NC(=O)[C@@H]4CSC(c5ccccc5O)=N4)cc3)nc12 1875328171 CJVIESYXPVSERW-FQEVSTJZSA-N 428.517 4.516 0 50 IJAA CC1(C)CCC(F)(F)C[C@H]1C(=O)N1CCC([C@H]2CCCN(c3cnc(F)cn3)C2)CC1 1875337302 WKYWLKRXACMUNJ-ROUUACIJSA-N 438.538 4.532 0 50 IJAA Cc1c(CNc2cc(C(=O)N[C@H](C(C)C)C3(CO)CC=CC3)ccn2)oc2ccccc12 1875360683 FVAONGRCZMSAAT-XMMPIXPASA-N 433.552 4.831 0 50 IJAA COc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc1 848679 YJNWOLNTSOSSBZ-UHFFFAOYSA-N 440.425 4.662 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccco1 1077433 CCKWIHYYWSZFLD-UHFFFAOYSA-N 430.839 4.961 0 50 IJAA COc1ccc(CC(=O)n2nc(-c3ccccc3)nc2NCc2ccc(F)cc2)cc1OC 1118764 FUBBIJCXUCYZTK-UHFFFAOYSA-N 446.482 4.596 0 50 IJAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2F)cc1 1145179 NVOHVWJOCPVIKL-UHFFFAOYSA-N 435.322 4.517 0 50 IJAA O=C(CCC(F)(F)F)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 12301105 RYEIGZTYRWNIKZ-UHFFFAOYSA-N 438.534 4.829 0 50 IJAA COC(=O)c1sc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)nc1C 13552489 YYFFADGAEJBLME-BUHFOSPRSA-N 444.516 4.743 0 50 IJAA Cn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1ccc2c(c1)OCO2 17094882 STXGFILJTJYBTG-UHFFFAOYSA-N 426.498 4.766 0 50 IJAA CC1(C)CC(=O)C(C(c2ccc(Br)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 18028776 XQYQBGJXOSJFNM-UHFFFAOYSA-N 447.369 4.682 0 50 IJAA CCOC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@H](CC)C(=O)c1ccccc1 101905508 DEMNVRRDPCBGRC-KFKAGJAMSA-N 445.309 4.540 0 50 IJAA CC(C)n1ncc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c1-c1ccccc1 489056090 XMTUOUBQMBPRJV-HSZRJFAPSA-N 444.579 4.849 0 50 IJAA COCCOc1cc(F)c2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1 1772768880 AILPXCDEDGHWQC-UHFFFAOYSA-N 428.464 4.885 0 50 IJAA CC(=O)Nc1ccc(N2C(=O)c3cccc4c(C(=O)c5ccccc5)ccc(c34)C2=O)cc1 677928 FHWLOPDEPNKXLU-UHFFFAOYSA-N 434.451 4.830 0 50 IJAA COc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cc1OC1CCN(C(C)C)CC1 12467445 JSNALYMBOLEMGB-OAQYLSRUSA-N 440.559 4.716 0 50 IJAA CCN(Cc1cc(OC)c(OC)cc1OC)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 12591109 MCQFCJVKCCYRFG-NRFANRHFSA-N 444.591 4.628 0 50 IJAA CC[C@@H](C)c1ccc(S(=O)(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cc1 17101765 ILATVVMBJBHOTJ-GFCCVEGCSA-N 437.915 4.746 0 50 IJAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl 19800019 YWWGWVFFLOJLAL-OAHLLOKOSA-N 440.824 4.765 0 50 IJAA Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cccc(N2CCOC2=O)c1)[C@H]1CCC[C@@H](C)C1 229811796 JLEBFQJWRSAQSZ-HFJQGTKSSA-N 449.551 4.574 0 50 IJAA C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 1857525325 XWCNCRAHMRTGCU-SOQKBXNKSA-N 430.629 4.685 0 50 IJAA CC[C@H]1CN(C(=O)c2cc(Cl)sc2Cl)CC[C@H]1NC(=O)c1ncccc1Cl 1875327011 VPPKSTNULYOIQF-GXFFZTMASA-N 446.787 4.774 0 50 IJAA Cc1nc(SC(C)C)cc(N2CC([C@H]3CCCN(C(=O)C45CCCC4CCC5)C3)C2)n1 1875338124 NZYIYAAFFVDDGS-LGQZFRORSA-N 442.673 4.931 0 50 IJAA CSc1ccnc(N2CCC3(CCN(C(=O)C45C[C@H]6C[C@@H](CC(C)(C6)C4)C5)CC3)C2)n1 1875338480 YWZGZUDEXLWYCM-CIXQWMLESA-N 440.657 4.624 0 50 IJAA CCOc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CCC3)cc1 716648 DRSVBIPKUVQUKH-UHFFFAOYSA-N 436.533 4.905 0 50 IJAA Cc1cccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1C 1146736 OEUQIDLZAMZEBX-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cccc(Cl)c2)cc1 1173097 HHAFDRYSYIEYTH-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA O=C(c1ccc(-n2ccnc2)cc1)N(Cc1ccc(O[C@@H]2CCOC2)cc1)C1CCCC1 11912052 OYDNKPHMJUPPOE-RUZDIDTESA-N 431.536 4.625 0 50 IJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN([C@H]2CCSC2)CC1 14986360 ZGYFJHSVHLGNDF-UNMCSNQZSA-N 432.630 4.788 0 50 IJAA CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCOc1ccc(CC)cc1 15857198 MIRSLFGILPWBFL-QNGOZBTKSA-N 427.522 4.820 0 50 IJAA COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 20605304 XHOBLWCFRCLRNK-UHFFFAOYSA-N 437.908 4.859 0 50 IJAA O[C@@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 55183191 SCTBNSAPSCMRSO-VWLOTQADSA-N 443.522 4.887 0 50 IJAA CCOc1cccc(-c2nc(C[C@H](C(F)F)n3cccn3)n(C3CCSCC3)n2)c1 1875340732 PDZVRWDMCHATEL-GOSISDBHSA-N 433.528 4.657 0 50 IJAA O=C1NC(=O)/C(=C\c2ccc(C(=O)OCc3ccc(Oc4cccnc4)cc3)cc2)S1 2325719737 DQWMDWNOBUGUTB-UDWIEESQSA-N 432.457 4.555 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cc(OC)cc(OC)c1 1143273 VLXVCYYIGBVJJG-UHFFFAOYSA-N 446.960 4.675 0 50 IJAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1206107 WRWZMJZCIUGQAJ-VZUCSPMQSA-N 439.364 4.820 0 50 IJAA CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(Br)cc1 1206991 NXXCDFUTGQLYLE-SFHVURJKSA-N 431.355 4.722 0 50 IJAA COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 8400548 BGITXOZEVRZQHQ-FYJGNVAPSA-N 432.501 4.832 0 50 IJAA Cn1cc(CN2CCC[C@@H]2c2nc3ccccc3s2)c(-c2ccc3c(c2)OCCO3)n1 12053020 DCQJHLKIVPUIMA-LJQANCHMSA-N 432.549 4.805 0 50 IJAA Cc1ccc2[nH]cc(CN(C)C(=O)CCc3nnc(Cc4c[nH]c5ccccc45)o3)c2c1 12458468 FTUZKGOSINMQCW-UHFFFAOYSA-N 427.508 4.523 0 50 IJAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NCCN1CCOCC1 15987903 CKOLIABRVFHOPI-UHFFFAOYSA-N 444.362 4.579 0 50 IJAA COc1cccc(-n2c(CN(C)Cc3cccc4nccnc34)nnc2SCC(C)C)c1 55340849 YNZOUQYYYFBPTF-UHFFFAOYSA-N 448.596 4.599 0 50 IJAA COc1cc(Br)cc2cc(C(=O)O[C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)oc12 101176495 BLVJOAHHFMPAKZ-YDZGXFTCSA-N 435.314 4.936 0 50 IJAA CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H](NC5CCOCC5)CC4)n3)ccc2nn1C 253387903 LHIUZPIDLZYPRL-MXVIHJGJSA-N 448.615 4.645 0 50 IJAA in-vitro COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C)o2)CC1 299789704 ACGBLLYACRXEQQ-NDEPHWFRSA-N 447.623 4.955 0 50 IJAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1O 888089011 CEZNHSDYHMHXAP-QHCPKHFHSA-N 445.519 4.861 0 50 IJAA CC(C)Cc1noc([C@@H]2CCCN(Cc3cn(-c4ccccc4)nc3-c3ccncc3)C2)n1 952973632 FNBLIDVCPYDDPX-OAQYLSRUSA-N 442.567 4.895 0 50 IJAA CC[C@@H](c1ccccn1)N(C)S(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C 952989210 PMSGXJWOQYIATE-AWEZNQCLSA-N 445.488 4.897 0 50 IJAA CN1C[C@H](CNC(=O)c2ccccc2-c2ccc(Cn3ccnc3)cc2)Cc2ccccc21 1875265144 NULXZRZEOROALO-QFIPXVFZSA-N 436.559 4.637 0 50 IJAA CC(C)n1c(NC(=O)Cc2cc3nc[nH]c3cc2Br)nc2ccc(F)cc21 1875356920 RTUXPHAKQOLMSU-UHFFFAOYSA-N 430.281 4.576 0 50 IJAA COc1ccc(Br)c([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1 668383 AASZCXOXZKEFCS-MRXNPFEDSA-N 431.315 4.535 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cccc3cccnc23)S(=O)(=O)c2ccc(C)cc2)cc1 714069 FSLOZBLOWOCHIT-UHFFFAOYSA-N 445.544 4.686 0 50 IJAA CCc1c(C(=O)Nc2sccc2C(=O)NCc2ccc3c(c2)OCO3)csc1C 1055044 XTTOTQHFIAVWPJ-UHFFFAOYSA-N 428.535 4.591 0 50 IJAA CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccc(Cl)c(Cl)c1 1076585 VJWSISDAWIVWJC-UHFFFAOYSA-N 446.367 4.599 0 50 IJAA Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 1137218 ORAZZTYNWCNRSQ-UHFFFAOYSA-N 442.968 4.545 0 50 IJAA Cc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl 1169739 LTRHEJXVOGIRNP-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1170538 HQOLVTJPBAGJQH-UHFFFAOYSA-N 444.940 4.845 0 50 IJAA COCCCNC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc2c1CCCC2 2672414 ZEEQOOICHNMNQN-VAWYXSNFSA-N 432.973 4.699 0 50 IJAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)Cn1cccn1)C2 11786437 ATQDABHVFPRIFW-UHFFFAOYSA-N 433.533 4.585 0 50 IJAA COc1ccc([C@H](C)N(C)C(=O)[C@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)cc1 12203955 FWRJSGPXVUNVRZ-FPOVZHCZSA-N 432.568 4.691 0 50 IJAA CC(C)(C)CNc1cc(C(=O)NC2CCCC2)cc(S(=O)(=O)Nc2ccccc2)c1 14745062 GKKWDHFMMHHHRV-UHFFFAOYSA-N 429.586 4.618 0 50 IJAA O=C(c1cccc(F)c1F)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 14957584 CDNHDODPOUJJFT-HXUWFJFHSA-N 446.513 4.637 0 50 IJAA Cc1c(CN2Cc3ccccc3O[C@H](c3ccccc3)C2)c(=O)n(-c2ccccc2)n1C 14969882 LGZNGRNLRHCDRI-SANMLTNESA-N 425.532 4.620 0 50 IJAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN([C@@H]3CCSC3)C2)n1 15067491 YQQNSYHUXIDKKF-RTBURBONSA-N 445.654 4.576 0 50 IJAA Cc1ccc(Nc2nc(CN3CCC[C@@H]3c3c(Cl)cccc3Cl)nc(=N)[nH]2)cc1 1875334505 QJWCBFKZJDUSAE-QGZVFWFLSA-N 429.355 4.980 0 50 IJAA COC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccc(OC)cc2)c1C 663066 OBXRGBDOJZVQHK-UHFFFAOYSA-N 438.505 4.665 0 50 IJAA COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)cc1 2442667 LIKLNIIHMJSWMV-UHFFFAOYSA-N 446.532 4.682 0 50 IJAA Cc1cccnc1-c1ccc2c(c1)C[C@@H](CNC(=O)Cc1cccc(C(F)(F)F)c1)O2 12243817 MYTSXUPFSHCYDR-FQEVSTJZSA-N 426.438 4.738 0 50 IJAA COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)c(OC)c1 12572672 MFJABMVZRMOLPP-HXUWFJFHSA-N 448.519 4.992 0 50 IJAA c1cncc(CN(Cc2cccn2-c2cccnc2)CC2CCN(C3CCCC3)CC2)c1 55284693 MTCTUUMAWUVVJQ-UHFFFAOYSA-N 429.612 4.924 0 50 IJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2C)cc1 138598261 HPEUIIQOVQZUHQ-YTFSRNRJSA-N 448.906 4.708 0 50 IJAA O=C(O)C[C@@H](COCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 199452087 OMMNYBSSWUOTET-IBGZPJMESA-N 431.488 4.585 0 50 IJAA O=S(=O)(c1ccccc1)N1N=C(c2cccc(Cl)c2)C[C@H]1c1ccc2nccnc2c1 225781537 WPHAOXVNBZJBDY-QHCPKHFHSA-N 448.935 4.823 0 50 IJAA O=C1[C@@H]2[C@H]3C[C@@H]([C@H]4ON=C(c5ccccc5Cl)[C@@H]34)[C@H]2C(=O)N1c1ccc2ccccc2c1 245257006 VOBRPUMLTGDMEW-VXQXKNFASA-N 442.902 4.668 0 50 IJAA COc1ccc([C@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(C)C)cc1 886025719 XMWGZGZHKRWCFG-IUPGETAOSA-N 437.628 4.997 0 50 IJAA O=C(/C=C/c1ccc(OCc2cccnc2)cc1)Nc1ccc(OCCn2ccnc2)cc1 2325723673 QTHISOUXLSLECB-LFYBBSHMSA-N 440.503 4.588 0 50 IJAA O=C(CSc1ccc(Cl)cc1)Nc1ncc2c(n1)C[C@@H](c1cccs1)CC2=O 987030 RVNPOUVIRMGWNJ-GFCCVEGCSA-N 429.954 4.835 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)c2cc(Cl)ccc2Cl)c(C(=O)OC)c1C 995741 UFOVCKXFEZFQAO-UHFFFAOYSA-N 443.352 4.884 0 50 IJAA O=C(c1ccccc1)[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 1006713 LCRRTWPSNJMRPX-HSZRJFAPSA-N 426.501 4.844 0 50 IJAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2845856 MJPLMFFXPQMNTH-SFHVURJKSA-N 444.597 4.829 0 50 IJAA COc1cccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1 2874371 RBRXUCKPSVEJLZ-MRXNPFEDSA-N 431.315 4.535 0 50 IJAA C[C@H](NC(=O)c1ccccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 8873044 UBEPFNJEARGBCF-MBBDBFLNSA-N 432.564 4.641 0 50 IJAA COc1cccc(C[C@@H](C2CCN(C/C=C/C(C)C)CC2)N(C)C(=O)c2ccccn2)c1 11787617 UVKGSRLGSSNSGI-MXINKLCTSA-N 435.612 4.698 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)Cc1c(C)noc1C)C2 12031690 HHHOPFOGGYKMFM-QGZVFWFLSA-N 433.533 4.539 0 50 IJAA C[C@H](c1cccs1)N(C)C(=O)c1cc(-c2cccc3cccnc23)cc(-n2cnnn2)c1 14885974 WUXQLRQUZMLFQT-MRXNPFEDSA-N 440.532 4.772 0 50 IJAA O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN2CCC(c3ccccc3)CC2)[nH]c1=O 14993975 OPJLRCXXEMFCTR-AREMUKBSSA-N 441.575 4.562 0 50 IJAA COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C 17096112 OWLOVMLFRPGIKP-UHFFFAOYSA-N 428.583 4.822 0 50 IJAA Cc1cccc(NC(=O)c2c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)sc3c2CCCC3)c1 17102370 UOUUNSBCDCCERJ-DLBZAZTESA-N 438.549 4.793 0 50 IJAA CC1(C)O[C@H]2C=C[C@@](O)(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1 149088466 XXSFZALOTUAUOH-OHSXHVKISA-N 428.528 4.816 0 50 IJAA O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 328590608 GTZAPNSSIDYSKH-JOCHJYFZSA-N 433.577 4.974 0 50 IJAA Cc1cc(Oc2ccc(NC(=O)c3ccc(OCc4cn5ccccc5n4)cc3)cc2)n[nH]1 469943529 HMTNEOKJKKRJNE-UHFFFAOYSA-N 439.475 4.989 0 50 IJAA O=C1CCCCCN1CCC(=O)N(Cc1ccc(-c2ccccc2)cc1)C[C@H]1CCCO1 827884279 XXAGJOIKDOBTTQ-RUZDIDTESA-N 434.580 4.654 0 50 IJAA CCCCOCCOCc1cccc(Nc2ncnc3ccc(N4CCOCC4)cc23)c1 1875324535 CCMHOSURKKZZOD-UHFFFAOYSA-N 436.556 4.543 0 50 IJAA Cc1nc2n(c(=O)c1CCOC(=O)C1(Cc3ccccc3Cl)CCCCC1)CCCC2 1875343574 NPLOJFQPAVQQFT-UHFFFAOYSA-N 442.987 4.820 0 50 IJAA O=C(c1ccc(O)c2ccccc12)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 2325873794 UCKAAAOLPURRIU-AWEZNQCLSA-N 440.425 4.627 0 50 IJAA O=C(Nc1c(C(=O)N2CCCC2)cnn1-c1ccccc1Cl)c1ccccc1Cl 1070885 JMWYCEZCONWJAB-UHFFFAOYSA-N 429.307 4.667 0 50 IJAA Cc1ccc(N2C(=O)N=C(O)[C@](CCc3ccccn3)(Cc3ccc(F)cc3)C2=O)cc1 1128453 HFVPNBUNJRPLNP-VWLOTQADSA-N 431.467 4.814 0 50 IJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 2850602 LCJABLBODOUAEN-LBPRGKRZSA-N 429.731 4.889 0 50 IJAA CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(C)cc1 2979412 FSBGUGTZOVKDJR-RCCKNPSSSA-N 427.456 4.957 0 50 IJAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C(=O)c2cc(F)ccc2F)C1 11666320 ZIWFHSNQKVJELT-INIZCTEOSA-N 437.446 4.643 0 50 IJAA CN1CCC(CN(CCc2ccccc2)C(=O)c2ccc(CN3CCCCC3)cc2)CC1 12030115 BSMXRMKGRWGQMH-UHFFFAOYSA-N 433.640 4.699 0 50 IJAA O=C(NCc1ccccc1Cl)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 13739203 ZLAYBMMXYXTYLY-UHFFFAOYSA-N 429.973 4.519 0 50 IJAA CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 14965560 NNQNBFQBIYXJLR-AREMUKBSSA-N 440.547 4.788 0 50 IJAA COc1ccc(-c2noc(CN3CCC(CCc4ccccc4)CC3)n2)c(OC)c1OC 14970707 VUXHUQWCYIPUSH-UHFFFAOYSA-N 437.540 4.607 0 50 IJAA COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCOc1ccc(Cl)c(C)c1 15857151 PTSBRYNQFVUDOB-UNOMPAQXSA-N 433.913 4.829 0 50 IJAA CCc1c(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2CC)csc1C 17096106 NZZUAWDHEIMBSM-UHFFFAOYSA-N 428.583 4.831 0 50 IJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 17098697 CCLMHCLYZSBSRL-UHFFFAOYSA-N 433.943 4.881 0 50 IJAA CC(C)n1ncc2c1C[C@@H](N[C@H](c1cccc(Br)c1)C1CCOCC1)CC2 478319191 ZHKSTBQZLGPART-UNMCSNQZSA-N 432.406 4.841 0 50 IJAA O=C(NC[C@H](Cc1ccccc1)c1ccccn1)N[C@@H]1CCc2ccccc2-n2ccnc21 1875318594 UUGDOYIHNRFWAC-LADGPHEKSA-N 437.547 4.580 0 50 IJAA CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nc(-c2ccc(Cl)s2)nn1[C@@H]1CCOC1 1875348011 FOPDCGUYYGEOLG-UPJWGTAASA-N 442.944 4.641 0 50 IJAA Cc1sc2nc(SCC(=O)NCCc3ccccc3)n(-c3ccccc3)c(=O)c2c1C 1110030 JIBCEEUASPGHMY-UHFFFAOYSA-N 449.601 4.515 0 50 IJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccc(F)c2)cc1 1137022 TXDYVWGIKUDXDO-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCC)NC2=S)cc1 9295887 USKFPDBNIADPTE-ATVHPVEESA-N 447.354 4.509 0 50 IJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCC[C@H](Nc4ccccc4)C3)cc2)c1 12319658 WEFYFNSPJWRCSE-QFIPXVFZSA-N 444.531 4.652 0 50 IJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc21 20605224 HQRVUNXOKVDYMC-UHFFFAOYSA-N 435.880 4.891 0 50 IJAA CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC)cc1 239328923 JVKANJCYQYCWFL-PBWTXFEYSA-N 439.533 4.534 0 50 IJAA O=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)N1CCc2ccc(F)cc2C1 434124263 HVJKWTIFCLCYFX-UHFFFAOYSA-N 427.483 4.723 0 50 IJAA Cc1ccc([C@@H](Cn2ccnc2)NC(=O)N[C@@H]2CCCc3cn(C4CCCC4)nc32)c(C)c1 461958879 NDWSLAMCWNCIDU-DNQXCXABSA-N 446.599 4.930 0 50 IJAA O=C(N[C@H]1CCOC2(CCSCC2)C1)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 1875264155 DBRGJXSSSOEGHB-SFHVURJKSA-N 449.576 4.942 0 50 IJAA COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 628446 ULVLRNXWUZQHSC-UHFFFAOYSA-N 448.569 4.920 0 50 IJAA CCc1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1 682089 GLQASABAMSGATI-UHFFFAOYSA-N 433.327 4.949 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1cccc2ccccc12 1099979 RYBDVJOSERYPQN-UHFFFAOYSA-N 430.529 4.912 0 50 IJAA O=C(Nc1ccccc1C(=O)Nc1ccccc1I)c1ccccc1 1204037 RKTHNOTYSFVYCR-UHFFFAOYSA-N 442.256 4.796 0 50 IJAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cn(C)c3ccccc3c2=O)n1 11938128 MVPYGMRHWXGXPU-AREMUKBSSA-N 448.526 4.511 0 50 IJAA Cc1noc(C)c1CC(=O)NC[C@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 12079506 SDUQZRPYNIGYRI-MRXNPFEDSA-N 430.426 4.640 0 50 IJAA Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)/C=C/c2ccccc2Cl)n1C 12450401 KBUDNCAIVUZEBF-CJTWTEFWSA-N 426.973 4.960 0 50 IJAA COc1cccc(CN2C[C@@H]3C[C@@H](c4ccc(-c5ccco5)cc4)N4CCC[C@@]34C2=O)c1 12587956 KEFMUOYBXXEQNU-DPPGTGKWSA-N 428.532 4.893 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1 15685745 BISAEKLFYMCWFS-JLPGSUDCSA-N 443.934 4.951 0 50 IJAA CCc1nc(C)c(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)[nH]1 45967927 HYZUVBYESPFUEX-HXUWFJFHSA-N 432.568 4.807 0 50 IJAA CN(C)c1nc(Cl)c(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)s1 55243841 UKPBBMGAKZTXFB-UHFFFAOYSA-N 448.080 4.914 0 50 IJAA C[C@H]1CN(c2ccc(C(=O)O)cc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 725240872 JAYVLQIYWJYWPO-SFHVURJKSA-N 442.515 4.844 0 50 IJAA CC(=O)c1sc2nc(C)c3c(c2c1N)C[C@](C)(O)[C@@H](C(C)=O)[C@H]3c1ccc(Cl)cc1 1857795522 VJSOMEHUZWCSLQ-LTMIRXACSA-N 442.968 4.687 0 50 IJAA Cc1c(F)cccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356154612 BWULNGPPHBOIRA-SHBJFUFKSA-N 426.576 4.946 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 1214156 MYHONHHSLXLQLN-UHFFFAOYSA-N 430.529 4.982 0 50 IJAA CCOC(=O)c1c(CC(C)C)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 1296467 FNBQGJOHXXMCIB-UHFFFAOYSA-N 443.521 4.556 0 50 IJAA biogenic O=C(N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 2583087 GIFXTRKMFUWKHR-DEOSSOPVSA-N 444.462 4.841 0 50 IJAA CCOC(=O)c1ccc(NCc2cn3c(=O)c4c5c(sc4nc3s2)CCCC5)cc1 2843165 MNFYFRIEYBOBDJ-UHFFFAOYSA-N 439.562 4.638 0 50 IJAA Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1 2849251 OUDYQKIXKIEHQF-UHFFFAOYSA-N 432.929 4.652 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc2ccccc2o1 2884312 LJORFUVTERRAAH-UHFFFAOYSA-N 425.488 4.648 0 50 IJAA O=C(Nc1ccc(I)cn1)c1ccc(OCc2ccccc2)cc1 6457316 VTUGRNXEXARMLH-UHFFFAOYSA-N 430.245 4.518 0 50 IJAA CC(=O)NC[C@@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 11705481 KIKPLAYWKOSFOG-QFIPXVFZSA-N 442.563 4.693 0 50 IJAA CCc1ncc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)cn1 12029473 DBEMELUKTVAFGC-UHFFFAOYSA-N 430.552 4.565 0 50 IJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1CC1C2CC3CC(C2)CC1C3 12150199 SPOHSJVVVQWXTN-PIIHOCENSA-N 445.003 4.612 0 50 IJAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3nccn3-c3cccc(C)c3)C2)cc1 12305143 LZUKCSOJPNMXFO-DEOSSOPVSA-N 432.612 4.576 0 50 IJAA O=C(c1[nH]nc2c1CCCC2)N(Cc1ccc(OCCc2ccc(F)cc2)cc1)C1CC1 15004416 IZODKCWTPZSBGU-UHFFFAOYSA-N 433.527 4.854 0 50 IJAA COC(=O)c1ccc(CN2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)cc1 15079396 DMZNQCUIVVOEFZ-KRWDZBQOSA-N 444.959 4.766 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1OC 16447502 UFDZTBWYLCBWDN-UHFFFAOYSA-N 447.988 4.720 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 17097496 BVLDMWWKEPGACU-HZPDHXFCSA-N 431.485 4.727 0 50 IJAA COc1cc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)c(OC)cc1Cl 169759793 QMRAEJOVVYXPLA-HXUWFJFHSA-N 448.306 4.731 0 50 IJAA OCCn1ncc2c(N[C@H](Cc3ccc(Cl)cc3Cl)c3ccc(F)cc3)ncnc21 1875256688 UDNLISXHMIIQQO-LJQANCHMSA-N 446.313 4.660 0 50 IJAA CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCC3 870831 JOAPIJQRSZNJSE-UHFFFAOYSA-N 449.395 4.704 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccccc3c2=O)cc1 1088887 LLWAUTOAGRHKOS-UHFFFAOYSA-N 449.507 4.654 0 50 IJAA CC[C@]1(C(=O)c2ccc(C)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(C)=O 1142263 GXPZHEYBUXDVJB-VLCRHTCISA-N 427.294 4.628 0 50 IJAA CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 1152145 JBVPOTLURFPSRW-UHFFFAOYSA-N 449.503 4.530 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 1190710 BSWFLAFDZSPXJS-UHFFFAOYSA-N 442.968 4.521 0 50 IJAA COc1cc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(C)c2)cc(OC)c1OC 1215992 LJVAWFUBMLZPBZ-UHFFFAOYSA-N 426.494 4.587 0 50 IJAA CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1cccc(OC)c1 2822074 HPKMOWMLNJTSTJ-KGENOOAVSA-N 443.455 4.658 0 50 IJAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)cc1 2884211 LWUMBOBNZFOHGE-VWLOTQADSA-N 435.907 4.664 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c3ccccc23)cc1 3146695 WRPLZERXEQKXIY-UHFFFAOYSA-N 432.501 4.902 0 50 IJAA Cc1c(C(=O)N(C)Cc2cscn2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12332060 PDSJSFWMDNODCD-LBPRGKRZSA-N 429.596 4.963 0 50 IJAA COc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1OC 13124635 JFUSFBAGOHIRKT-MGPUTAFESA-N 431.558 4.763 0 50 IJAA CC(C)c1cc([C@H]2CCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)on1 33270000 CFCKUVIQXVADAI-MRXNPFEDSA-N 433.434 4.714 0 50 IJAA CC(C)NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 35897799 YPGFTJHFUXAJDQ-BZUAXINKSA-N 448.629 4.867 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@@H]3C=C(CCCCCCC1)[C@@H]34)C2 257358180 SADZDTGPIAWMDY-GTWIBPQMSA-N 435.612 4.935 0 50 IJAA Cc1c(Br)ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c1C 687352 ODBJDVNHONDQEC-UHFFFAOYSA-N 445.386 4.516 0 50 IJAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 1134523 VDJYYPSFPRQYER-CQSZACIVSA-N 435.387 4.849 0 50 IJAA CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CCC(=O)O 1187846 SSHHFJNHWMKASP-UHFFFAOYSA-N 440.315 4.546 0 50 IJAA O=C(COc1ccc(Oc2ncc(Cl)cc2Cl)cc1)Nc1ccc2c(c1)OCCO2 1425681 APOPPAWXOJRNHV-UHFFFAOYSA-N 447.274 4.969 0 50 IJAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 2838102 QFXCRTMZDXEYGV-UHFFFAOYSA-N 444.512 4.904 0 50 IJAA CCn1cc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)c(C)n1 11842497 JANIPODKMNXYOV-UHFFFAOYSA-N 432.568 4.738 0 50 IJAA O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)C(c1ccccc1)c1ccccc1 100955460 PDEMYLGAPLJZEH-DNQXCXABSA-N 437.495 4.880 0 50 IJAA O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100970865 YFZZSZTXCPSGKZ-NBMBROAQSA-N 435.479 4.884 0 50 IJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2[C@@](C)(O)C[C@@]2(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@@H]32)C1 257350273 WBDZTYXCQAXFQG-OABPZJNMSA-N 434.617 4.890 0 50 IJAA Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)cc1 263618129 RJPKQZDPFPBBFV-KRWDZBQOSA-N 446.360 4.909 0 50 IJAA OC1CCN(c2ccc(-c3nc(-c4cccc(C5CC5)c4)n(C45CC(C4)C5)n3)cc2)CC1 1875348427 QBSWVNFDVKWFDG-UHFFFAOYSA-N 426.564 4.960 0 50 IJAA C[C@@H](CC1CCCCC1)NC(=O)c1ccc(N2CCOc3cc(Cl)ncc3C2)nc1 1875360689 FZTYYBGFFMAFNH-INIZCTEOSA-N 428.964 4.618 0 50 IJAA CCOC(=O)CSc1sc(C(=O)OCC)c2c1C(=O)C[C@@H](c1ccc(OC)cc1)C2 2080317955 MKCRPGUDMPYLTL-AWEZNQCLSA-N 448.562 4.501 0 50 IJAA Cc1sc(CC(F)(F)F)nc1C(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@@H]1C 2325829189 BKLKSABPRGTFNT-YOEHRIQHSA-N 425.520 4.539 0 50 IJAA COc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 623003 ZUMYTTOLENTFNQ-UHFFFAOYSA-N 430.533 4.598 0 50 IJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CCCC1 674993 IHEGGJMSSCMLQU-UKRRQHHQSA-N 443.267 4.542 0 50 IJAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1 880255 DWPFADLCRLEYPK-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2C)cc1OC 957869 RHDHVCVQZCCJDF-UXBLZVDNSA-N 437.277 4.659 0 50 IJAA CC[C@@H](Sc1nnc(COc2ccccc2C)n1C)C(=O)Nc1ccc(Cl)cc1 1144369 BQLFJSQLVMTNNQ-GOSISDBHSA-N 430.961 4.865 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 2840355 UQRIQCSVYYSEOG-APWZRJJASA-N 443.429 4.590 0 50 IJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 9234713 LZDMZYNUJSSQGG-RXFWQSSRSA-N 446.503 4.963 0 50 IJAA C/C(=C\c1ccco1)CN1CCC[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 12072416 HUWJIHFFBLPXSN-TWXKGHLFSA-N 435.612 4.520 0 50 IJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCC(=O)c2ccccc2)CC1 12437833 LOJORGDWXJLLIN-UHFFFAOYSA-N 441.955 4.718 0 50 IJAA O=C(CSc1nncn1-c1ccccc1)Nc1nc(-c2ccc(Cl)cc2)cs1 13330591 XJRGYRNGUGSVQO-UHFFFAOYSA-N 427.942 4.775 0 50 IJAA CCc1c(C)sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)NC1CCCC1 17098100 IAIOGLRHVGIZAP-QZTJIDSGSA-N 432.586 4.677 0 50 IJAA O=S(=O)(Nc1ccccc1[C@@H](O)C(F)(F)F)c1csc(-c2ccc(Cl)cc2)n1 758164532 KVNPGLSCXJDYKA-OAHLLOKOSA-N 448.875 4.860 0 50 IJAA COc1cc(OC)cc(-c2nc(=NCc3ccc4oc(-c5ccc(F)cc5)nc4c3)o[nH]2)c1 1875352000 PNAFGCXVKWKCRG-UHFFFAOYSA-N 446.438 4.735 0 50 IJAA Cc1ccccc1-c1cc(C(=O)N2CCN(c3ncccn3)CC2)c2cc(Cl)ccc2n1 1073356 AKPBPQPPVHZIEX-UHFFFAOYSA-N 443.938 4.616 0 50 IJAA Cc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 1093812 UNTYXUKPMLJEIF-UHFFFAOYSA-N 438.534 4.811 0 50 IJAA Cn1c(CSCc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 1110553 QIUVSKQRTVCCDM-UHFFFAOYSA-N 448.411 4.986 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccc4O)cc3n2)cc1 1216349 UBVXRTKRLKTFSK-UHFFFAOYSA-N 442.397 4.690 0 50 IJAA CC(C)(C)c1ccc(C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1 8601276 ADZODYJRGXMVJX-OAQYLSRUSA-N 427.591 4.991 0 50 IJAA Cc1ccc2c(nc3s/c(=C\c4ccc(OCc5ccccc5F)cc4)c(=O)n32)c1C 8854907 FBZBPTVYADNGAE-XKZIYDEJSA-N 430.504 4.792 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2cc(C3CC3)n[nH]2)CC1 11664498 ZCXDAXRKWXEIND-UHFFFAOYSA-N 443.595 4.545 0 50 IJAA O=c1/c(=C/c2ccc(OCCOc3ccccc3Cl)cc2)sc2nc3ccccc3n12 16213472 JGNVQEQIEFKEJB-JCMHNJIXSA-N 448.931 4.568 0 50 IJAA Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)sc3c2CCCC3)c1 17102368 UOUUNSBCDCCERJ-IAGOWNOFSA-N 438.549 4.793 0 50 IJAA OCCOc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cc(F)ccc2F)cc1 19720988 AQHBIQRUAWQIEP-SANMLTNESA-N 434.486 4.965 0 50 IJAA Cc1noc(C)c1[C@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 33086775 IKKIPRLPJSQILC-OAHLLOKOSA-N 445.401 4.590 0 50 IJAA CCn1ncc(CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1C 67489818 JVBAVQWVASLOEA-UHFFFAOYSA-N 436.644 4.685 0 50 IJAA O=C(CCc1cc(O)ccc1Br)CCc1cc(O)ccc1Br 147865922 NAHHPYGGBUSAIU-UHFFFAOYSA-N 428.120 4.757 0 50 IJAA CC(C)(C)OC(=O)Nc1nc(Cl)ccc1CN1CCC[C@H](c2nnc3ccccn23)C1 170616031 JJWTUOISFYSGBI-INIZCTEOSA-N 442.951 4.504 0 50 IJAA COc1ccc(-c2csc(C3=C(O)CN(CCCc4nc(C(C)C)no4)C3=N)n2)cc1 252551402 UERAJLGXNRRJRP-UHFFFAOYSA-N 439.541 4.520 0 50 IJAA C[C@@H](CNC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)c1cccc(F)c1 1875326818 NTDGAJDQTKELIA-HNAYVOBHSA-N 442.535 4.528 0 50 IJAA CCOc1ccc(CCCC(=O)Nc2ccc(-c3n[nH]c4c3COCC4)cc2)cc1OCC 1875334441 OGLYKPZKIMLDLB-UHFFFAOYSA-N 449.551 4.908 0 50 IJAA O=C(COc1ccc(C(=O)NCCc2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1 955527 TULLHTFPYGBVJQ-UHFFFAOYSA-N 442.437 4.695 0 50 IJAA C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)[C@@H]1CCCO1 2769804 DBZDBCXMXFABBN-SZNDQCEHSA-N 425.326 4.962 0 50 IJAA O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCCc2ccccc21 2849018 XEJPNQMMMGFAAO-UHFFFAOYSA-N 446.601 4.991 0 50 IJAA O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(F)cc1 9109585 NFDLAZKDEWAGDB-UHFFFAOYSA-N 436.331 4.839 0 50 IJAA COc1ccc(CN2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc1OC 11908828 HOYRANAPKXARTD-DEOSSOPVSA-N 433.548 4.765 0 50 IJAA COCCN(Cc1cn(C)c2ccccc12)CC1CCN(Cc2ccccc2OC)CC1 12373419 OPRDIANULUCATF-UHFFFAOYSA-N 435.612 4.548 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2cn(C)nc2C)cc1F 12442039 ZVNHZZVJASZKIK-UHFFFAOYSA-N 433.531 4.669 0 50 IJAA COc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1 15011386 JMPZBUSNUOGLQQ-HDICACEKSA-N 436.581 4.825 0 50 IJAA Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1 19630296 KDIMZRIKJBDDCV-UHFFFAOYSA-N 439.581 4.886 0 50 IJAA Cc1cc(NC(=O)CCc2cnc3ccccc3c2)n([C@H]2CCN(Cc3ccccc3)C2)n1 471053368 RLRKXLHWDGHGNE-DEOSSOPVSA-N 439.563 4.758 0 50 IJAA Cc1ncc(CN2CC[C@@H](NC(=O)Nc3ncc(-c4ccccc4)s3)[C@H](C)C2)s1 2325735529 KEJSIOWVGUXBFI-RDTXWAMCSA-N 427.599 4.607 0 50 IJAA O=S(=O)(Nc1ccccc1[C@@H](O)C(F)(F)F)c1cnc(-c2ccc(Cl)cc2)s1 2325879974 OCJBFUQSUJHUPF-OAHLLOKOSA-N 448.875 4.860 0 50 IJAA CCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc3c4c(cccc24)CC3)cc1 709239 OAVMWJUDOSWMOO-HSZRJFAPSA-N 425.575 4.773 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 1204928 VUFILWLSBIGITP-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)nc2n1 2768139 APNBTVCOTAAFDU-UHFFFAOYSA-N 441.825 4.507 0 50 IJAA O=C(CSC1=N/C(=C/c2cccs2)C(=O)N1C1CCCCC1)NCc1ccccc1 2785734 UVWVFLIVMFBTKL-XSFVSMFZSA-N 439.606 4.670 0 50 IJAA COc1ccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(C)c(C)c2)cc1 2821645 ZXRKUHZCDQJAEX-XMMPIXPASA-N 445.515 4.792 0 50 IJAA CSc1ccc(C[C@@]2(CCC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CCC(=O)N2)cc1 11783489 YDONSPGXORCKAN-CPJSRVTESA-N 440.584 4.535 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)Cc1csc(C)n1)C2 12080274 WNBDXLVQYWNEEW-QGZVFWFLSA-N 435.574 4.699 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CC[C@@H](c3ccccc3F)C2)(Cc2cccc3ccccc23)N1 12203135 XNGUNWIYFVBWTP-SKCUWOTOSA-N 444.550 4.967 0 50 IJAA CC[C@@H](C)OC(=O)c1c(NC(=O)c2cc(-c3cnn(C)c3C)no2)sc2c1CCCC2 13641872 MSTRBIKSJCIRIV-GFCCVEGCSA-N 442.541 4.531 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)Nc2ccccc2)C1 17102437 SKHQUMWPLOVAFG-OIISXLGYSA-N 438.549 4.731 0 50 IJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC(Oc3cccnc3)CC2)c1 20999395 ZTGAOGNJXHBQKT-UHFFFAOYSA-N 440.547 4.986 0 50 IJAA O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)c1ccc(Br)cc1 101034421 CMCWEFUSUQTTGL-USNOLKROSA-N 441.321 4.720 0 50 IJAA CC[C@@H](c1nc([C@H](NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1)N(C)C 239667830 BRROHCAMCVLOSP-DZGCQCFKSA-N 444.454 4.595 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1c4c(ccc5ccccc45)[C@H]3[C@H]3C=C[C@H]31)C2 248327974 BBDWXPQPWRNZJE-HVVLWLHCSA-N 439.559 4.660 0 50 IJAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CN(Cc1ccccc1)C(=O)CO2 263617859 QCCZREBWQCOMCO-UHFFFAOYSA-N 440.421 4.879 0 50 IJAA COC(=O)c1cccc2[nH]cc(-c3nc(-c4ccccc4)c(-c4oc(C)cc(=O)c4O)[nH]3)c12 1776111728 NHAGVWBFMNAMBY-UHFFFAOYSA-N 441.443 4.646 0 50 IJAA Cc1c(Cl)cccc1NC(=O)C[C@H]1Cn2ncc(-c3ccc(Cl)cc3)c2NC1=O 1848442680 FKNWYSNSMUGRBL-AWEZNQCLSA-N 429.307 4.762 0 50 IJAA CCOc1cc2c(c3[nH]c(C(=O)Nc4ccc(Oc5cnccn5)cc4)cc13)O[C@@H](C)C2 1875252890 XEUTUUSLVKKIDI-AWEZNQCLSA-N 430.464 4.725 0 50 IJAA O=S(=O)(c1cccs1)N(Cc1ccccc1Cl)Cc1nccn1CC(F)(F)F 1875259564 FCJOKDINMDZIPS-UHFFFAOYSA-N 449.907 4.551 0 50 IJAA O=C1N[C@H](Cc2c[nH]c3cc(F)ccc23)C(=O)N1[C@@H]1CCCOc2c1ccc1ccccc21 1875263964 ALQXZOYMSZNPJL-DHIUTWEWSA-N 443.478 4.837 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N1CCc2ccccc21 909665 ZTGVMEHFVFSBPW-UHFFFAOYSA-N 447.947 4.721 0 50 IJAA C[C@@]1(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)Cc2ccccc2C(=O)O1 1123262 RVTOUUPDAZHNCC-NRFANRHFSA-N 446.450 4.863 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccccc2Cl)cc1 1169132 QXSKWUWSOPYBSG-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)ccc1OCc1ccccc1 1427895 HVFDIDHVXPBKEC-FQEVSTJZSA-N 441.483 4.567 0 50 IJAA Cc1nn(C)c(C(=O)Nc2ccc(Br)cc2C(F)(F)F)c1Br 2754819 YEHKWLKYESKYPH-UHFFFAOYSA-N 441.045 4.525 0 50 IJAA CSc1nc2sc3c(c2c(=O)n1-c1cccc(Br)c1)CC(C)(C)OC3 2825667 UFQJQEIFUGQUJT-UHFFFAOYSA-N 437.384 4.783 0 50 IJAA CCOC(=O)c1ccc(C)c(CNC(=O)CSc2nc(-c3ccc(F)cc3)cs2)c1 9614355 ZNMSKFMUKMLPJI-UHFFFAOYSA-N 444.553 4.843 0 50 IJAA O=c1c2c3c(sc2nc(SCc2nc4ccccc4[nH]2)n1Cc1ccco1)CCC3 10381723 ZKPXJDKIOCQVFQ-UHFFFAOYSA-N 434.546 4.757 0 50 IJAA COc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1 11958458 ZZQPHHYNPBLMCL-UHFFFAOYSA-N 432.568 4.690 0 50 IJAA C[C@@H](CNC(=O)c1cccnc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 12099884 FKPUZFSDCPVJMM-NRFANRHFSA-N 429.564 4.659 0 50 IJAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCc1cccc2[nH]ccc12 12193801 OCALVOARLWQFOZ-UHFFFAOYSA-N 434.927 4.923 0 50 IJAA O=C1CS[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccc(F)cc1 12375514 CLPVCGRHJNNNMO-QHCPKHFHSA-N 438.911 4.959 0 50 IJAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 12710300 AQCQPXBUOGZSGK-MRXNPFEDSA-N 442.478 4.842 0 50 IJAA Cc1nnc(SCC(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)s1 15077951 UIIHVQAYLMUXNZ-GOSISDBHSA-N 441.626 4.616 0 50 IJAA COc1cc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc2c1OCO2 20906627 PNHVSZYFJPSUOP-IBGZPJMESA-N 435.499 4.708 0 50 IJAA COC(=O)c1nc([C@@H](NC(=O)OCc2ccccc2)C(C)C)n(Cc2ccccc2)c1C 218917150 CELWXBKMXPVREP-NRFANRHFSA-N 435.524 4.650 0 50 IJAA O=C(Nc1ccccc1)[C@H]1CCc2ccccc2N1C(=O)c1ccn(Cc2ccccc2)n1 483976404 HCWHHARASOQJQU-RUZDIDTESA-N 436.515 4.532 0 50 IJAA C[C@@H](c1ccccc1C(F)(F)F)[C@@H](C)NC(=O)c1cnc(OCc2ccccc2)cn1 1458050587 MFHLIGFLZCBFML-HZPDHXFCSA-N 429.442 4.996 0 50 IJAA O=C1C[C@H](CNC(=O)[C@H](Oc2ccc(F)c(Cl)c2)c2ccccc2)c2ccccc2N1 1875257393 BDPYQQSKVATRJH-WAIKUNEKSA-N 438.886 4.841 0 50 IJAA C[C@H](c1noc([C@@H]2C[C@H]2c2ccc(Br)cc2)n1)n1cc(Br)cn1 2325819603 KLJAMAIHVONGBE-BIGNPOOSSA-N 438.123 4.672 0 50 IJAA COC(=O)c1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1Cl 942071 UDEGIEZOXUUVMP-UHFFFAOYSA-N 433.085 4.560 0 50 IJAA CC(=O)c1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)cc1 1209664 BVAKITFRQDCVGU-UHFFFAOYSA-N 430.411 4.932 0 50 IJAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 1217058 RKACYQRHAGLORW-ZIAGYGMSSA-N 428.458 4.917 0 50 IJAA CCOC(=O)c1c(NC(=O)CSc2ncnc3sccc23)sc2c1CCCCC2 1803365 SCSOUIOXXDJUFH-UHFFFAOYSA-N 447.607 4.929 0 50 IJAA Cc1ccc([C@H](C)CCN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)o1 11874506 UBXDJDPVNQSVQJ-JOCHJYFZSA-N 437.628 4.923 0 50 IJAA C[C@@H](c1ccon1)N(C)C(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 12161389 DNWUEZKRELCKPL-SIBVEZHUSA-N 431.536 4.533 0 50 IJAA CC(=O)NC[C@H]1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1 12200921 XXMJUUSHPZVINA-LJQANCHMSA-N 440.588 4.705 0 50 IJAA Cc1cccc(Cn2c(=O)c(CN(C)C[C@@H](O)c3ccccc3)cc3ccc(C)cc32)c1 12455601 MQYRDESLVXFDJK-HHHXNRCGSA-N 426.560 4.832 0 50 IJAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCc2ccccc2C1 12845343 VOVSXKJLTQMSQE-UHFFFAOYSA-N 444.894 4.944 0 50 IJAA O=C(NCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Br 13764025 SOFWYBQXWOOMTK-RCCKNPSSSA-N 435.321 4.536 0 50 IJAA Cc1cc(C)n(-c2cccc(CN3CCC(CCC(=O)NCc4ccc(F)cc4)CC3)c2)n1 14980213 MNDAARRPTLMEER-UHFFFAOYSA-N 448.586 4.937 0 50 IJAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 19633300 MKJXZMVEWWCGDA-VXGBXAGGSA-N 441.336 4.650 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 100684180 MGMHBWAUAKEYAO-ONIAQPFYSA-N 427.522 4.504 0 50 IJAA O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@@H]1CC[C@H]2CCCC[C@H]2C1 239378411 ORVFSAGTVMLGGL-OWCLPIDISA-N 427.595 4.662 0 50 IJAA CN(C)c1ccc(N(Cc2ccc[nH]2)C(=O)[C@@H]2CCn3c(cnc3-c3ccccc3)C2)cc1 1875257708 ZWZYUFHTNZRNQE-OAQYLSRUSA-N 439.563 4.740 0 50 IJAA Cc1cc2ncn(C[C@@H](O)CNC(=O)c3c(F)cccc3Sc3ccccc3)c2cc1C 1875261266 CMQWKKLJGBJNSO-SFHVURJKSA-N 449.551 4.734 0 50 IJAA CC(C)(C)c1cc(-c2nc(CS(C)(=O)=O)nn2C[C@H]2CCCCO2)cc(C(C)(C)C)c1 1875348170 ZDVDCDWLBDQMBF-HXUWFJFHSA-N 447.645 4.654 0 50 IJAA CC(=O)c1ccc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1 827008 UUUYZKWGTGUZJX-UHFFFAOYSA-N 430.411 4.932 0 50 IJAA COc1cccc(-c2csc(NC(=O)[C@H](C)Oc3ccc4c(C)cc(=O)oc4c3)n2)c1 935584 DJCYKUDEIDGMCB-AWEZNQCLSA-N 436.489 4.640 0 50 IJAA O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1nc(-c2ccccc2)cs1 2881760 LDCFTFZKZPCDAN-UHFFFAOYSA-N 444.545 4.670 0 50 IJAA COc1ccc(Br)cc1C(=O)Nc1ccc2nn(-c3ccc(C)cc3)nc2c1 8767576 DFRSWSNXVVKLKR-UHFFFAOYSA-N 437.297 4.752 0 50 IJAA CCOC(=O)COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=O)c1cccs1 9489450 PQQYSVSNHZFDDV-FQEVSTJZSA-N 434.517 4.682 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C/C(C)=C/c3ccco3)C2)c(OC)c1 11844311 OWNUHMTZOAKPJX-IAERKFLBSA-N 426.557 4.509 0 50 IJAA COc1cccc([C@@H]2CCCCN2C(=O)c2cn(Cc3cccc4ccccc34)nn2)c1 12073981 HZWVJYCOXNDEEY-VWLOTQADSA-N 426.520 4.856 0 50 IJAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4cnc(SC)nc4)CC3)c2)c1 12076033 ZZYYEALDKMYZNP-UHFFFAOYSA-N 448.592 4.725 0 50 IJAA CC1(C)[C@H]2CC=C(CN3CCC(n4nccc4NC(=O)CCOc4ccccc4)CC3)[C@@H]1C2 12718897 WHNDTVOMUZGAHD-URXFXBBRSA-N 448.611 4.920 0 50 IJAA Cc1nn(Cc2cccc(C(=O)NCc3ccc4ncccc4c3)c2)c(C)c1Br 13959629 HECPMEGUERYARQ-UHFFFAOYSA-N 449.352 4.789 0 50 IJAA CCCCN(C)C(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C 14997156 QPTOBGPTEDJYJZ-UHFFFAOYSA-N 442.585 4.544 0 50 IJAA C[C@H](NC(=O)COc1ccc(-c2ncccn2)cc1CN(C)C)c1cccc2ccccc12 15068086 GVHRKFWIILISAR-IBGZPJMESA-N 440.547 4.615 0 50 IJAA CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CCC3)cc1 16192726 UQLOODUWBYYEGV-UHFFFAOYSA-N 441.597 4.702 0 50 IJAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2CC)cc1 19647170 QPXJJXFNJMXKNA-UHFFFAOYSA-N 448.495 4.696 0 50 IJAA O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 100073939 GINQQBLQHJBPNW-CNXCYTMISA-N 447.490 4.808 0 50 IJAA O=C([C@@H]1C[C@H]1c1cccnc1)N(Cc1cccc(Br)c1)CC1(O)CCCCC1 170607641 KMGOHDMFTZAZMT-LEWJYISDSA-N 443.385 4.672 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 245226391 UUHHEGJABMVQJV-WRFANHODSA-N 445.924 4.625 0 50 IJAA NC(=O)c1ccccc1OCc1cccc(C(=O)OCc2cncc(-c3ccsc3)c2)c1 1875255185 MRRXLBZOMUTCHE-UHFFFAOYSA-N 444.512 4.845 0 50 IJAA C[C@@H](n1nc(-c2cccc(NC(C)(C)C)n2)nc1CCc1cncc(F)c1)C(F)(F)F 1875348371 OOIGPCGTRVFIJD-CYBMUJFWSA-N 436.457 4.993 0 50 IJAA O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CSc2ccccc2)cc1 667343 ZPCUYLJIQZNPIW-UHFFFAOYSA-N 432.545 4.704 0 50 IJAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 1130583 KPAZUOBVCUKCEY-UHFFFAOYSA-N 430.961 4.902 0 50 IJAA COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2F)cc1 1141610 WNJHYENLWCFRAX-UHFFFAOYSA-N 448.523 4.737 0 50 IJAA Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)c1 1144748 YWXPXFHOLFIKFH-UHFFFAOYSA-N 429.549 4.985 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NC1CCCCC1 1159662 ODWQXORGVJQQIZ-UHFFFAOYSA-N 427.957 4.580 0 50 IJAA CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccc(OC)cc1 1186897 DSZJNUUEVUYNCA-UHFFFAOYSA-N 435.520 4.810 0 50 IJAA Cc1cccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OCc3ccccc3)cc2)c1 1850097 VOZLUAKBPKBQGU-UHFFFAOYSA-N 431.488 4.719 0 50 IJAA COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(OC)c(OC)c3C(=O)O)C2)cc1 4258586 FRBBKGMGQUJOMR-OAQYLSRUSA-N 432.476 4.766 0 50 IJAA CCCSc1nnc2c(n1)O[C@H](c1cccnc1)Nc1ccc(Br)cc1-2 9557713 ZGIBXDQYXQOWEV-MRXNPFEDSA-N 430.331 4.701 0 50 IJAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1Cc1ccc2c(c1)CCO2 11821317 AAAFPYOPAKKARY-XMMPIXPASA-N 429.520 4.802 0 50 IJAA CC(=O)NC[C@@H]1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1 12200917 XXMJUUSHPZVINA-IBGZPJMESA-N 440.588 4.705 0 50 IJAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)c2cn3ccsc3n2)C1 12430825 KGHLTNORMIBJOF-SFHVURJKSA-N 433.508 4.937 0 50 IJAA COc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1NC(=O)c1cc2ccccc2o1 13424398 LQNVFPAJVIJNAZ-UHFFFAOYSA-N 446.459 4.963 0 50 IJAA CCOc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(OC)c(Cl)c2)cc1 14993767 NBZSZMAYVMPTCA-HXUWFJFHSA-N 428.960 4.988 0 50 IJAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)COc2c(C)cc(C)cc2C)cc1 16212798 PDKKHHQPHPDPAV-OAQYLSRUSA-N 444.597 4.583 0 50 IJAA CCn1cc([C@@H](C)NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C)n1 19636144 LXLQZSJWHJYDKG-MRXNPFEDSA-N 442.519 4.689 0 50 IJAA Cc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 252694815 QMADIFSEVWNINS-KESTWPANSA-N 449.503 4.740 0 50 IJAA biogenic COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)N[C@H]2CCCc3c(O)cccc32)c1 1875262412 JJVLKXOEWILQRI-AHWVRZQESA-N 446.547 4.724 0 50 IJAA O=C(c1cccc(Oc2ccc(O)cc2)c1)N(CCO)Cc1ccc(Br)s1 1875343680 QPSHUFUKNUIZQD-UHFFFAOYSA-N 448.338 4.643 0 50 IJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NC[C@H](O)c1ccc(C(F)(F)F)cc1 2325744176 JGTVOSXFUATIBJ-KUIFVVTRSA-N 446.400 4.895 0 50 IJAA CC1(C)CC(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(-c3ccc(Cl)cc3)c2C1 1140370 WVZQEWYNYDWCCK-UHFFFAOYSA-N 448.950 4.619 0 50 IJAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)N1Cc1ccc2c(c1)OCO2 1446135 NVZBLYSFAATEJH-FCHUYYIVSA-N 425.843 4.739 0 50 IJAA CC(C)OC(=O)c1cc(NC(=S)NCc2ccc(Cl)cc2)cc(C(=O)OC(C)C)c1 2853740 RZRCKDQJKYMADM-UHFFFAOYSA-N 448.972 4.957 0 50 IJAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)c1 2875605 SFGAZTMBZNMMPT-NVXWUHKLSA-N 436.459 4.544 0 50 IJAA COCCN(Cc1nc(C(C)C)cs1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 12709551 AVFNCYGTBPFGFE-HXUWFJFHSA-N 427.658 4.594 0 50 IJAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCC2 17102360 UFKXNMGMODBKNI-HOTGVXAUSA-N 438.549 4.793 0 50 IJAA CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4C)c3n2)cn1 20605591 FQLQPPYTYAUOTI-UHFFFAOYSA-N 445.470 4.962 0 50 IJAA COc1ccc(-c2ccc([C@H]3NC(=O)c4c(sc5c4CCN(C)C5)N3)o2)cc1Cl 22078650 IYXPNZONNHYAFF-IBGZPJMESA-N 429.929 4.512 0 50 IJAA CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@H]1c1c(Cl)cccc1Cl 25560770 BOJVRARLNLUTKF-SFHVURJKSA-N 444.318 4.745 0 50 IJAA CCOC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](CC)C(=O)c1ccccc1 101905505 DEMNVRRDPCBGRC-ZYSHUDEJSA-N 445.309 4.540 0 50 IJAA C[C@H]1CCc2c(sc3nc(COC(=O)C45C[C@H]6C[C@@H](CC(Cl)(C6)C4)C5)[nH]c(=O)c23)C1 222010908 IYYPIDPMBVKJBD-VUAHGGIJSA-N 447.000 4.730 0 50 IJAA C[C@@H](CNC(=O)N(C)c1ccc(Br)cc1F)c1nc(-c2ccccc2)no1 225523186 GTWWAPBKTYBSRH-LBPRGKRZSA-N 433.281 4.588 0 50 IJAA C[C@H](NC(=O)CN1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1)c1ccccc1Cl 229765838 QEBBOZLXHQHKGB-DOTOQJQBSA-N 442.922 4.586 0 50 IJAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CN(C(=O)c3ncoc3-c3ccccc3Cl)C[C@H]21 230242218 RUXMDDWLXWICLG-YXJHDRRASA-N 445.947 4.760 0 50 IJAA O=C(Cc1csc(-c2ccccc2)n1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 257198619 DQWLWHLGJIMHCR-KWLZBDKBSA-N 433.621 4.774 0 50 IJAA biogenic C[C@H]1CN(C(=O)NCc2cc(O)nc3ccccc23)C[C@@H](c2cccc(C(F)(F)F)c2)O1 489570277 CVDMGKREUQHDFD-XOBRGWDASA-N 445.441 4.631 0 50 IJAA CN(C)C(=O)c1c[nH]nc1[C@H]1CCCCN1C(=O)c1ccc(SCc2ccccc2)cc1 1875343677 QNKCOUWNNOQUFK-JOCHJYFZSA-N 448.592 4.771 0 50 IJAA COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2-c2ccccc2)cc1 867242 XRNDYJCOLVRLCQ-GOSISDBHSA-N 444.560 4.912 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]12 1091377 ACFOJLAQJKRVIR-ZOVQAKDCSA-N 441.914 4.788 0 50 IJAA COc1ccc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 1096577 TVCCVOSBTAIIEY-UHFFFAOYSA-N 445.500 4.647 0 50 IJAA CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2855410 KLZUXQKRPBZWLZ-UHFFFAOYSA-N 442.625 4.994 0 50 IJAA Cc1ccc(-n2cc(CN3CCC(CN4CCCC4=O)CC3)c(-c3cccc(C)c3)n2)cc1 11999749 OVSIBQRGQAYVAB-UHFFFAOYSA-N 442.607 4.991 0 50 IJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4cnn(C(C)C)c4)C3)cc2)c1 12207040 VZHPQIXNLKUDII-HSZRJFAPSA-N 432.568 4.990 0 50 IJAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)c2cn3ccsc3n2)C1 12430824 KGHLTNORMIBJOF-GOSISDBHSA-N 433.508 4.937 0 50 IJAA Cc1cccc(N2C(=O)c3ccc(NC(=O)COc4ccccc4Cl)cc3C2=O)c1C 13895961 WLSVGNUGILQTNO-UHFFFAOYSA-N 434.879 4.775 0 50 IJAA COc1cccc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1OC 20211295 QRKMXXZFTYFQJG-HXUWFJFHSA-N 438.597 4.504 0 50 IJAA O=C(N[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 40566526 GIFXTRKMFUWKHR-XMMPIXPASA-N 444.462 4.841 0 50 IJAA CC(C)NS(=O)(=O)c1ccc2c(c1)C(C)(C)C[C@H](c1cccc(Br)c1)N2 169055406 JIJWPFJOTYHESL-LJQANCHMSA-N 437.403 4.970 0 50 IJAA in-vitro CC(C)c1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1 169621115 NEABLBKBGNYBCS-DEOSSOPVSA-N 426.520 4.772 0 50 IJAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN1CC(=O)N1CCC[C@@H]2CCCC[C@H]21 230123815 ZFBPURINRJYPBM-BEVDRBHNSA-N 438.399 4.578 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 239135348 LCPISKHTZASENC-ZTFGCOKTSA-N 444.597 4.541 0 50 IJAA CC[C@H](c1ccccn1)N(C)S(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C 952989225 PMSGXJWOQYIATE-CQSZACIVSA-N 445.488 4.897 0 50 IJAA CCOc1ccc(NC(=O)COC2=C(c3noc(-c4ccc(F)cc4)n3)C=CCC2)cc1 1857800066 AQWDSTBCMMTGKX-UHFFFAOYSA-N 435.455 4.991 0 50 IJAA O=c1c2cnn(-c3ccccc3)c2ncn1Cc1csc(-c2cc3ccccc3o2)n1 2325822053 ZWHHODNEHNBEDI-UHFFFAOYSA-N 425.473 4.500 0 50 IJAA COc1ccc(C(=O)COc2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1 993063 VFRFWPVIAFMTDX-UHFFFAOYSA-N 440.293 4.972 0 50 IJAA CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1ccccc1OC 1073357 HCIMXHPQWNFZPY-UHFFFAOYSA-N 435.520 4.810 0 50 IJAA Cc1ccccc1-c1cc(C(=O)NCCCn2cc(Br)cn2)c2ccccc2n1 2867876 ONCKOWPISIBQKG-UHFFFAOYSA-N 449.352 4.989 0 50 IJAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N(C)Cc4ccc(C)o4)c3)c2)c1 11871141 MODTYJLEKWLJHY-UHFFFAOYSA-N 442.519 4.536 0 50 IJAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cnc(SC)nc3)C2)cc1 55073774 ZUHDYWSQTJMHTL-HXUWFJFHSA-N 448.592 4.725 0 50 IJAA Cc1noc(C)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 77351965 IKJJLXBFQRNKTR-FQEVSTJZSA-N 442.519 4.931 0 50 IJAA C[C@H](CCC(=O)NC1CC1)[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@]12C 253535777 DYVCWIDNNCVUOG-BJXGVWLVSA-N 431.661 4.672 0 50 IJAA COc1cc(OC)c2cc(CCCNC(=O)c3[nH]c4ccc(F)cc4c3Cl)[nH]c2c1 440919595 FNWAKFYYFQZBHT-UHFFFAOYSA-N 429.879 4.822 0 50 IJAA O=C(O)[C@@H]1CS[C@H](c2ccc(O)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240850 IIQPJESQDNAUND-XZOQPEGZSA-N 447.512 4.842 0 50 IJAA CC(C)c1cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)no1 1857688816 COYUCHMYEMVIEY-OAQYLSRUSA-N 425.573 4.510 0 50 IJAA COc1ccc([C@H]2C[C@H](C)N(C(=O)c3cccc(OCc4cn5ccccc5n4)c3)C2)cc1 2325734575 RGDFKDWGYIMMIW-UGKGYDQZSA-N 441.531 4.940 0 50 IJAA CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865662 AJWKUUPOJWIAIL-VXGBXAGGSA-N 445.283 4.834 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1F 909659 FTZLWYRCGGGGNP-UHFFFAOYSA-N 439.899 4.909 0 50 IJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(C)cc2)cc1 1128237 YZBUOFMLRWBJCR-UHFFFAOYSA-N 444.553 4.690 0 50 IJAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1 11840819 RBKMFACZGDEXQE-XMMPIXPASA-N 427.928 4.571 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2c[nH]c3ccccc23)C1)N1CCN(Cc2ccccc2)CC1 11934343 GBRDIYHRTBWTSG-XMMPIXPASA-N 444.623 4.505 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC[C@H]1CCn1cccn1 12715060 NIWIBCLDRHIBOI-INIZCTEOSA-N 428.920 4.673 0 50 IJAA CCC(CC)C(=O)N(Cc1ccco1)Cc1cc2c(OC)ccc(OC)c2nc1N(C)C 14968436 JBTZLTDGKCPQNO-UHFFFAOYSA-N 439.556 4.876 0 50 IJAA CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC)cc1 17096562 MOAXXJWZQFDRAS-DLBZAZTESA-N 429.538 4.902 0 50 IJAA COc1ccc(/C=C2\N=C(S)N(CC(C)C)C2=O)cc1COc1cccc2cccnc12 20608102 JTZNCRLBYJJRQO-MOSHPQCFSA-N 447.560 4.947 0 50 IJAA Nn1c(SCc2cc3ccccc3c(Cl)n2)nnc1-c1ccccc1Br 170605483 TUYLPOUUHIGDEL-UHFFFAOYSA-N 446.761 4.915 0 50 IJAA O=C(NC1(c2cccc(F)c2)CC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 170635305 GXIXGRQNRSLUCO-UHFFFAOYSA-N 441.856 4.915 0 50 IJAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CC[C@H](c5ccccc5F)C4)cc3C2=O)c1 410287441 JVMHRQNGGQUTHG-IBGZPJMESA-N 442.490 4.873 0 50 IJAA CC[C@@H]1CCCC[C@@H]1C(=O)NC[C@@H]1[C@H](C2CC2)CCN1c1cc(Cl)nc(C2CC2)n1 1875337383 YMYGMJYTZWPESC-XFWGSAIBSA-N 431.024 4.945 0 50 IJAA COc1ccc(-c2ccc(CCC(=O)Nc3ccc(OCCn4ccnc4)cc3)o2)cc1 2325723659 KMDIMOLSYJBDEK-UHFFFAOYSA-N 431.492 4.802 0 50 IJAA CC(C)c1ccoc1C(=O)NCC1CN(C(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)C1 2325839320 PLITZLLPMTZNQD-RBUKOAKNSA-N 435.351 4.702 0 50 IJAA CCn1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c(=O)c2ccc(C)nc21 2665032 LCEUFWRTNYUKIF-UHFFFAOYSA-N 425.532 4.677 0 50 IJAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(SC)c3)n2C)cc1 2840915 AVUCGTXMSLAPIH-HNNXBMFYSA-N 442.610 4.970 0 50 IJAA Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)sc2c1 4290574 WPHMGDPCQXPZTN-UHFFFAOYSA-N 427.485 4.506 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C3CC3)n[nH]2)c1OC 12433948 COMBNSXGUWEUMD-DEOSSOPVSA-N 442.519 4.574 0 50 IJAA CCCCCn1c(=O)c(C(=O)Nc2ccc(Br)cc2)c(O)c2ccccc21 100498486 YLZXADCDQSOLKV-UHFFFAOYSA-N 429.314 4.912 0 50 IJAA O=C1CCCN1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 229872282 BRLIWTSKWLZWBS-UHZPEFORSA-N 449.501 4.710 0 50 IJAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(-c2ccccc2C)c1 1875256069 WGXJCKXLYZMSPA-DEOSSOPVSA-N 427.504 4.937 0 50 IJAA CN1C(=O)C[C@H](C(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)[C@H]1c1ccccc1 1875257956 IYWMQZUTAVTQBE-QHWMMSMNSA-N 437.543 4.636 0 50 IJAA COc1cccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)c1 2802298 PQPCRHGUOCXEEV-UHFFFAOYSA-N 448.486 4.718 0 50 IJAA Cc1nnc(SCc2nc(-c3ccc(Br)cc3)no2)n1-c1ccccc1 2849497 RTCVACNEBSQJEA-UHFFFAOYSA-N 428.315 4.681 0 50 IJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C(=O)O)c2)cc1 2905852 ITKFKRCJYSVWFI-CJLVFECKSA-N 448.475 4.566 0 50 IJAA O=C(N[C@H](c1ccccc1)c1ccncc1)c1cc(COc2ccc3ncccc3c2)on1 11666742 LOHRFQNQEMZTSE-RUZDIDTESA-N 436.471 4.716 0 50 IJAA COc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OCC(C)C)cc2)cc1OC 11911244 HHFCVNFSXIHFRM-UHFFFAOYSA-N 434.536 4.976 0 50 IJAA CSc1ccccc1OCc1cc(C(=O)N2CCCC[C@H]2CCc2ccccn2)no1 11937778 YNTWWPVZERXGLW-IBGZPJMESA-N 437.565 4.998 0 50 IJAA Cc1c(C(=O)N(C)Cc2cccc3ccccc23)sc2ncnc(N[C@@H]3CCOC3)c12 11975689 TTXWGGGDOGOHST-GOSISDBHSA-N 432.549 4.626 0 50 IJAA COc1ccc(-c2nc3cc(SC)ccc3cc2CNCCCN2CCCC2=O)cc1 12152342 PMXKGXFKAVKDJA-UHFFFAOYSA-N 435.593 4.734 0 50 IJAA O=C(Nc1ccc(N2CCC(NCc3ccc(-n4cccn4)cc3)CC2)cc1)C1CCCC1 15005231 ADAVRCMNWQDTKX-UHFFFAOYSA-N 443.595 4.760 0 50 IJAA COc1ccc(-c2cc(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)n2)cc1 19892258 MRISYEQDTDSUFN-UHFFFAOYSA-N 428.513 4.883 0 50 IJAA O=C1CCCN1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 229872273 BRLIWTSKWLZWBS-XOOPPZDBSA-N 449.501 4.710 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 239222113 UJVSYIOZERQANX-PBWTXFEYSA-N 439.533 4.752 0 50 IJAA Cn1c(=O)ccc2ccc(NC(=O)N[C@@H]3c4ccc(Br)cc4CC3(C)C)cc21 1875341219 LIWNBDMQKDNMOZ-HXUWFJFHSA-N 440.341 4.746 0 50 IJAA O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCC(Cc2ccc(Cl)cc2)CC1 1875341907 NPVXRHTZAOHQTJ-UHFFFAOYSA-N 443.031 4.844 0 50 IJAA O=C(NC[C@H]1CCC2(CCC2)CO1)c1c(NC(=O)C2CCCCC2)sc2c1CCC2 1875357470 INHRBUWPNOPZHB-QGZVFWFLSA-N 430.614 4.835 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1Cl 670535 GANZQIODGXGZBW-UHFFFAOYSA-N 427.353 4.810 0 50 IJAA COc1cc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)ccc1OCc1ccc(Cl)cc1 942460 OSQALBWDDPLCNJ-WLRTZDKTSA-N 436.895 4.678 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 2873726 VMLAWIAOMPQFFC-YJBOKZPZSA-N 430.386 4.524 0 50 IJAA CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O 5510441 ZQTAMPRZFOOEEP-RHXDWXJHSA-N 434.510 4.813 0 50 IJAA CCN(C(=O)[C@@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1)c1ccccc1 8596268 BYXKTWWVVJNQFH-GOSISDBHSA-N 445.498 4.693 0 50 IJAA O=C(/C=C/c1ccccc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12753368 DPHJXKQMSVYHJX-DTQJJDMLSA-N 444.619 4.587 0 50 IJAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCOCC1 19770634 PCCBVWDXYFAXMX-UHFFFAOYSA-N 436.624 4.519 0 50 IJAA CC[C@H](C)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccnn2CC)cc1 20614205 LAIIOJZMBBYHKA-FQEVSTJZSA-N 425.598 4.850 0 50 IJAA COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C 38239930 COSPVUFTLGQDQL-UHFFFAOYSA-N 437.244 4.780 0 50 IJAA investigational Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccc(Br)cc2)cc1 822221 ORLYMOBQXBYZLQ-CPNJWEJPSA-N 425.282 4.760 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(F)cc2)cc1 1145338 DLSWNJJNULKEKZ-UHFFFAOYSA-N 440.540 4.893 0 50 IJAA Cc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl 1170167 UWPQRYCLAFYSAW-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA Fc1ccc(Cn2cnc(NC(=S)Nc3cccc(C(F)(F)F)c3)n2)c(Cl)c1 2857260 LZYDOVCVZBLHQS-UHFFFAOYSA-N 429.830 4.947 0 50 IJAA CCc1ccc(N2C(=O)N=C(O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1 8684825 OQXDAJDALYZATH-UHFFFAOYSA-N 442.519 4.714 0 50 IJAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2c(C)nn(C)c2C)c1 11844534 NCTBQFLCJDOHKS-MHZLTWQESA-N 426.564 4.934 0 50 IJAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@@H](CNC(=O)c2ccccc2C(F)(F)F)O3)n1 11880585 PWWPMOOIQOLLPM-INIZCTEOSA-N 445.416 4.652 0 50 IJAA CCCCN(Cc1ccccc1)C(=O)CC[C@@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 12098486 RWHCDQSSQPJTGZ-AREMUKBSSA-N 440.559 4.635 0 50 IJAA Cc1ccccc1CCN1CCC(CN(C(=O)c2cc(C3CC3)n[nH]2)C2CCCC2)CC1 12304720 YBZSEBIITXUZNW-UHFFFAOYSA-N 434.628 4.935 0 50 IJAA CSc1ncc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cn1 12307865 JLRGHCINWRWVMJ-OAQYLSRUSA-N 425.646 4.640 0 50 IJAA O=C(CSc1ccccc1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12469246 KUZJMXJNRNPZNL-GOSISDBHSA-N 443.012 4.519 0 50 IJAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1 14995350 FDMJAIPSKZYMRS-UHFFFAOYSA-N 446.503 4.770 0 50 IJAA C/C=C(\C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(C)=C(C)C)CC(C)=C1CC=C(C)[C@H]12 226760911 AVECJVSAHPKONZ-TZJKXYDGSA-N 442.552 4.751 0 50 IJAA Cc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)c2ccccc2)cc1 244816829 SPFVZACNGAUKRH-PAHOUZJPSA-N 426.512 4.801 0 50 IJAA O=C(OCC1c2ccccc2-c2ccccc21)N1CC(COCc2ccccc2)(C(=O)O)C1 1857783914 NFHAOVPRYQTZRD-UHFFFAOYSA-N 443.499 4.539 0 50 IJAA CCOc1cccc(-c2nc(C[C@@H](C(F)F)n3cccn3)n(C3CCSCC3)n2)c1 1875340733 PDZVRWDMCHATEL-SFHVURJKSA-N 433.528 4.657 0 50 IJAA Cc1cocc1C(=O)NC[C@H](NC(=O)c1cncc2[nH]ccc12)c1ccc2ccccc2c1 1875361250 QZXFPSZCGYLVBM-QHCPKHFHSA-N 438.487 4.519 0 50 IJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NC[C@@H](O)c1cccc(C(F)(F)F)c1 2325740705 RLZAVLASTPBCMJ-FHVRUZERSA-N 446.400 4.895 0 50 IJAA CCOc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1C 1109116 LGWWJIQBNQWLQV-UHFFFAOYSA-N 443.396 4.520 0 50 IJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1 1209454 WNZAAPVNUFJDNW-UHFFFAOYSA-N 449.359 4.505 0 50 IJAA CCn1c(=O)c2c3c(sc2n2c(SCc4ccc(Cl)cc4)nnc12)CCCC3 2399470 TYJWUXKKPJWEQR-UHFFFAOYSA-N 430.986 4.950 0 50 IJAA CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1 22453679 OONFNUWBHFSNBT-HXUWFJFHSA-N 440.595 4.936 0 50 IJAA investigational Cc1cccc(C)c1-n1nnnc1[C@]1(N2CCN(c3ccccc3)CC2)CCCC[C@@H]1C 55525171 CNKKXHSLIOKGMY-NVQXNPDNSA-N 430.600 4.507 0 50 IJAA CCCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccccc1-2 100535237 JJXSJCPOPHZARU-HXUWFJFHSA-N 446.536 4.744 0 50 IJAA COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC 263585704 LNHODENFHOZPOJ-QGZVFWFLSA-N 438.863 4.735 0 50 IJAA biogenic O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(-n2cnc3ccccc32)cc1 747188037 GHYSSJQAPQYPJZ-UHFFFAOYSA-N 447.498 4.603 0 50 IJAA C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)NC1CC1 1875390292 PAUKJPQTAJTHAI-VZHUHSAUSA-N 432.545 4.997 0 50 IJAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccccc3F)n2C)c1 686604 KMKYZLRHLPWCLG-UHFFFAOYSA-N 428.533 4.696 0 50 IJAA O=C1Nc2ccc(S(=O)(=O)Nc3cc4sc(=O)oc4c4ccccc34)c3cccc1c23 793390 CVTOWDFMECZBBC-UHFFFAOYSA-N 448.481 4.527 0 50 IJAA O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(F)cc1 1026537 LGOVYYPKPTWCPS-UHFFFAOYSA-N 433.464 4.777 0 50 IJAA COc1ccc2[nH]c(SCC(=O)Nc3c(-c4ccccc4)nc4ccccn34)nc2c1 1074053 MJVVAQOTMAGCJS-UHFFFAOYSA-N 429.505 4.617 0 50 IJAA CCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 1103599 OUCNWRIFAZZWBS-UHFFFAOYSA-N 427.353 4.701 0 50 IJAA Cc1cccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)c(C)cc2C)c1 1230850 TZRTYDQJPHTMLC-UHFFFAOYSA-N 444.578 4.522 0 50 IJAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 8599625 FYFDNYSCSZIGHP-JOCHJYFZSA-N 435.524 4.502 0 50 IJAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1C 8610203 CJTUTEYRSYCYAJ-UHFFFAOYSA-N 436.581 4.860 0 50 IJAA aggregator COc1cc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)ccc1OC(C)=O 9158924 INUGVCRVGDCGHW-FYWRMAATSA-N 427.460 4.744 0 50 IJAA CSc1ccccc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)C(c1ccccc1)c1ccccc1 11784373 OWPVDCUZZSBEPT-UNMCSNQZSA-N 428.557 4.557 0 50 IJAA Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@H](CNC(=O)c2ccccc2C(F)(F)F)O3)n1 11880584 PWWPMOOIQOLLPM-MRXNPFEDSA-N 445.416 4.652 0 50 IJAA CCn1cc(CNC2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)cn1 12166448 DVIRGBGGICPHPK-UHFFFAOYSA-N 445.611 4.623 0 50 IJAA OCCOc1cccc(CN2CCOc3ccc(C4=Cc5ccccc5CC4)cc3C2)c1 12167734 LDIPXPPKODWTDJ-UHFFFAOYSA-N 427.544 4.939 0 50 IJAA Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)c(-n2cccn2)c1 12227805 BMCICGAJEWWOGO-UHFFFAOYSA-N 434.588 4.507 0 50 IJAA O=C(NCc1ccc(-n2cccn2)cc1)c1ccc2nc(Cc3ccccc3F)oc2c1 12373638 ZIDHMPGLUKQABE-UHFFFAOYSA-N 426.451 4.673 0 50 IJAA O=C1C[C@@H](c2ccccc2Cl)c2c(nc(SCc3ccccc3Cl)[nH]c2=O)N1 12375579 PFBJPPZPGMVHOI-ZDUSSCGKSA-N 432.332 4.843 0 50 IJAA O=C(Nc1cccc(Br)c1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 13882253 WJNQQPRSUOOQJA-NFAYLAGKSA-N 435.753 4.628 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)[C@@H]1CCOC(C)(C)C1)C2 14993244 PGPOYSKOQIMXRJ-SJLPKXTDSA-N 436.577 4.897 0 50 IJAA C1=C[C@@H]2Oc3ccccc3[C@@H]([Si](c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C=C1 169817378 VPQHURQDZVTRFE-JLHXZSQLSA-N 442.634 4.983 0 50 IJAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 200517431 WNSPHBUVVSPTRX-JYFHCDHNSA-N 446.635 4.794 0 50 IJAA CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245247962 ZWTCZQVDMNQUBP-RKPUJPDHSA-N 441.572 4.581 0 50 IJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 245311319 NKTVGCVHSBNONZ-LVXARBLLSA-N 446.503 4.963 0 50 IJAA Cc1cc(OCC(=O)O)ccc1NC(=O)c1ccccc1OCc1ccc(Cl)cc1 485909391 WYFNMAFMNZGQNM-UHFFFAOYSA-N 425.868 4.943 0 50 IJAA O=C(c1ccc(C2=CCCC2)cc1)N1CCC[C@H](C2CCN(c3nnc(O)s3)CC2)C1 1875389236 HFBZQJRDTKPNCC-NRFANRHFSA-N 438.597 4.580 0 50 IJAA O=C(c1ccc2nc(-c3ccccc3)[nH]c2c1)N1CCN(c2nsc3ccccc23)CC1 2325876759 AKGSUASLIXMBSC-UHFFFAOYSA-N 439.544 4.802 0 50 IJAA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c1 808686 SRFXRJGMARDNKH-MRXNPFEDSA-N 430.788 4.716 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 997421 LXERPGUWDXOADG-UHFFFAOYSA-N 442.471 4.958 0 50 IJAA COc1cc(C=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 1173618 MPAODGSNJNSJCX-UHFFFAOYSA-N 437.060 4.998 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCC[C@@H](OCc5cccnc5)C4)n3)CCCC2)cc1 12305128 NABNLOOHRAGDMD-HSZRJFAPSA-N 432.568 4.814 0 50 IJAA CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1 14973361 PFFSRBZZDWWKOW-UHFFFAOYSA-N 436.943 4.829 0 50 IJAA Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(CN(C)Cc4ccon4)cc3)C2)s1 14982099 RMJKILMWERTXCU-FQEVSTJZSA-N 439.581 4.608 0 50 IJAA COc1cc(/C=C2\SC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 15800712 PHGJLDRKNXZAEK-WQRHYEAKSA-N 433.913 4.747 0 50 IJAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1 15823031 YPZOKUPBFYXBEL-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA C[C@@H]1CN(C(=O)Nc2cnn(-c3cccc(C(F)(F)F)c3)c2)C[C@H](c2ccccc2)O1 170638256 IOALYDHLWDOGPW-FOIQADDNSA-N 430.430 4.885 0 50 IJAA Cc1sc(CNC(=O)OC(C)(C)C)nc1-c1nc(-c2cc(N)c(Cl)c(F)c2)no1 1875353228 YDWYUBOWEZEYMU-UHFFFAOYSA-N 439.900 4.568 0 50 IJAA C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 9260922 ASJZNKZNABXZGR-GHTZIAJQSA-N 436.581 4.633 0 50 IJAA Cc1c(C(=O)N(C)[C@@H](C)c2cccs2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 12035659 SAYKGLKIRYABPD-INIZCTEOSA-N 429.549 4.631 0 50 IJAA COc1cc2cc(CNCc3ccsc3)c(=O)n(CC3CCCCC3)c2cc1OC 12053502 TYXRKHBYTOVQKO-UHFFFAOYSA-N 426.582 4.950 0 50 IJAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc2ccccc12 12151448 BABWXSQEWOALIM-RDPSFJRHSA-N 444.604 4.976 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(OC(C)C)cc2)CC1 12747781 VQJFOXLHWBQPLX-UHFFFAOYSA-N 448.567 4.768 0 50 IJAA CCCCOc1ccc(CN2CCN(C(=O)Nc3cccc(Br)c3)CC2)cc1 13322783 NXCIRGFNHMPUNX-UHFFFAOYSA-N 446.389 4.978 0 50 IJAA COc1cccc(NC(=O)CCC2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c1 14959760 OGSVVPHCUHLUGX-UHFFFAOYSA-N 433.552 4.767 0 50 IJAA C[C@@H](Cc1ccccn1)NC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 14999383 SLJFFHUUKWGYNW-QFIPXVFZSA-N 442.607 4.843 0 50 IJAA O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N1CCC(c2nc3ccccc3s2)CC1 32622223 NDKIYYDCBJNNOA-UHFFFAOYSA-N 447.516 4.742 0 50 IJAA O=C(NCCOCC(F)(F)C(F)F)c1ccc(CSc2nc3ccccc3[nH]2)cc1 225499631 DHDDHGDIXQDNMS-UHFFFAOYSA-N 441.450 4.502 0 50 IJAA Cc1cccc(OCCCCC(=O)N[C@H](CC(=O)O)c2ccc(Br)cc2)c1 237710329 CNENRXFMZNGIBK-LJQANCHMSA-N 434.330 4.639 0 50 IJAA Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 238900759 JSVJOQFIKGBOHT-MQMHXKEQSA-N 442.459 4.638 0 50 IJAA CCCc1c(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)nnn1-c1ccc(C(C)(C)C)cc1 1456655082 WPBILXLQJPHWAX-JOCHJYFZSA-N 448.567 4.937 0 50 IJAA Cc1nc2c(cc(OCC(=O)Nc3c(F)cccc3-n3cncn3)c3ccsc32)s1 1875257352 SHCOJYLKPWOSLT-UHFFFAOYSA-N 439.497 4.557 0 50 IJAA COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cccc(OCc4cn5ccccc5n4)c3)C2)cc1 2325734574 RGDFKDWGYIMMIW-SIKLNZKXSA-N 441.531 4.940 0 50 IJAA CSc1nnc(CCNC(=O)C2(c3ccc(Cl)cc3)CCC2)n1-c1ccc(F)cc1 12247952 ZYWXQAUJYVWDQH-UHFFFAOYSA-N 444.963 4.562 0 50 IJAA Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCc2ccccc2C(F)(F)F)o1 12462479 QRQBQONSQJIWBT-DEDYPNTBSA-N 428.410 4.694 0 50 IJAA CO[C@@H](C(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1ccccc1 15070605 SJTDSUZUYBKJPO-RUZDIDTESA-N 440.547 4.678 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)Cc2ccccn2)CC1 15074311 RJHKORSNPUNWPX-SFHVURJKSA-N 434.502 4.919 0 50 IJAA O=C(c1ccc2c3c(cccc13)CC2)[C@@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1 15080442 MPZBMJKJFICPEH-LJQANCHMSA-N 437.495 4.780 0 50 IJAA CC[C@@H](Oc1ccc(Br)cc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1 16400423 AYAPNHVFEZFFKR-MRVPVSSYSA-N 444.660 4.769 0 50 IJAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1ccc(Br)o1 22077945 SJSLVETYBKVMIO-FQEVSTJZSA-N 438.329 4.548 0 50 IJAA Fc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3CO2)cc1 263618003 QVHUMIYUBVZFEO-GOSISDBHSA-N 446.360 4.909 0 50 IJAA O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC[C@H](C2CC2)C1 481072261 GROYHFHQSKCQGO-AWEZNQCLSA-N 432.471 4.887 0 50 IJAA COC(=O)c1ccc(N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1857800304 SAMQHUWLAHSVHH-MRXNPFEDSA-N 436.122 4.665 0 50 IJAA C[C@]1(c2cccc(C(F)(F)F)c2)CCN(C(=O)c2cnc(OCc3ccccc3)cn2)C1 1875257271 MLGYPFSFGOEPQO-QHCPKHFHSA-N 441.453 4.878 0 50 IJAA CCOC(=O)[C@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)[C@H]1c2ccccc2C2CC1C2 1875347959 ZMIUPBRFTJZCMN-USWJAIAZSA-N 432.347 4.875 0 50 IJAA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(Cl)cn3)nc21 781505 WKYAPYGWXVHXLB-MRXNPFEDSA-N 440.960 4.947 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1cccc(Cl)c1 1003811 LRKNFIIYAVSHTI-UHFFFAOYSA-N 427.913 4.735 0 50 IJAA CCOc1cccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 1013255 NYJWBWANCOQNHA-UHFFFAOYSA-N 432.343 4.618 0 50 IJAA CCOc1ccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2CC)cc1 1108653 QHCDLKKDXHWKPF-UHFFFAOYSA-N 442.610 4.861 0 50 IJAA CN(c1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)S(C)(=O)=O 1115125 FNBDQMAKHCIPCP-UHFFFAOYSA-N 426.563 4.627 0 50 IJAA O=C(N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2583002 KHDGYTHHDSEGNQ-NRFANRHFSA-N 437.879 4.580 0 50 IJAA in-vitro COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3csc(C(C)=O)c3)C2)cc1Cl 12028693 YHWSHZYRZXYUIW-OAHLLOKOSA-N 448.972 4.884 0 50 IJAA Fc1ccc(-c2nc3cc4c(cc3cc2CNCCc2nc3ccccc3[nH]2)OCO4)cc1 19810643 FNRPAUVHGYWLBN-UHFFFAOYSA-N 440.478 4.978 0 50 IJAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(OC)ccc2O[C@@H]3c2ccccc2)cc1 25783822 MGVISGQXIVLQPB-LOSJGSFVSA-N 438.487 4.508 0 50 IJAA COc1ccc(OC)c(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C2)c1 253426989 KGNWZDGFYUQEQE-QHCPKHFHSA-N 436.533 4.552 0 50 IJAA O=C(c1csc(CCc2ccccc2)n1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 328591887 KQERGLILGVPSAL-UHFFFAOYSA-N 430.577 4.900 0 50 IJAA Cc1ccc([C@H]2OCCC[C@H]2CNC(=O)c2csc(I)c2)cc1 464902970 UIVNQDOMSDLRSS-WMLDXEAASA-N 441.334 4.559 0 50 IJAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(C4CC4)nc4ccccc34)C2)[C@@H]2CCCC(=O)N12 2356159799 QQQJALVFMPOVDY-JHFSOIRNSA-N 431.580 4.754 0 50 IJAA COc1cc(Br)c(-c2cc(OC)c(OC)cc2Br)cc1OC 640427 USDDSYZWAYRCCZ-UHFFFAOYSA-N 432.108 4.913 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)c(OC)c3)c2C(=O)OC)C1 652999 REJFOZDZCNXXPA-LLVKDONJSA-N 439.480 4.912 0 50 IJAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Br)cc1 950768 QBDIPEDQXVLQIF-CQSZACIVSA-N 445.260 4.910 0 50 IJAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2I)cc1 2145436 KWIONVWDWCUGHQ-UHFFFAOYSA-N 438.334 4.716 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2OC)nc1 2755692 FCNHNYUGFASHDU-UHFFFAOYSA-N 446.290 4.910 0 50 IJAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccnc1 2865775 PSZBQAWHSSFDOI-UHFFFAOYSA-N 441.866 4.763 0 50 IJAA COc1cc(NC(=O)COc2ccc(Br)cc2Cl)c(OC)cc1Cl 2878285 JVWKJKCSBWEFLQ-UHFFFAOYSA-N 435.101 4.791 0 50 IJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCOc1ccccc1 2989627 GRHVZWGHYAXFTR-UHFFFAOYSA-N 434.492 4.754 0 50 IJAA CN(Cc1ccccc1)C(=O)CCC1CCN(Cc2c[nH]nc2-c2cccc(F)c2)CC1 11820060 XGCSIFFRBQKXPF-UHFFFAOYSA-N 434.559 4.867 0 50 IJAA CC(=O)Nc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl 13372523 FOUTVZAWZOKEPP-ULBZPVTCSA-N 442.902 4.695 0 50 IJAA CCOC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc(Cl)c1 44126933 RVGPWBNAYPILDY-MRXNPFEDSA-N 436.689 4.566 0 50 IJAA CC[C@H](C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21 206547089 PMAMDXBXQJIVJC-DHQQEPISSA-N 444.381 4.777 0 50 IJAA CCN(CC)S(=O)(=O)N1C[C@H](c2ccccc2Cl)c2c([nH]c3ccccc23)[C@H]1C 252452906 NAWMQCOLNLIPHN-CRAIPNDOSA-N 431.989 4.916 0 50 IJAA COc1ccc([C@@H]2C[C@H](C)N(C(=O)Cn3c(-c4scnc4C)nc4ccccc43)C2)cc1 1875260742 RWVQUJKNLFEESU-QFBILLFUSA-N 446.576 4.881 0 50 IJAA Fc1cccc(-c2nnc([C@H]3CC34CCN(c3ncnc5cc(F)c(F)cc35)CC4)o2)c1 2325737362 PITSBVWURNCDLA-MRXNPFEDSA-N 437.425 4.871 0 50 IJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 796370 FQMDPUPZYAOCEX-UHFFFAOYSA-N 439.903 4.853 0 50 IJAA CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 2594619 RNIUMINQRRGBHE-UHFFFAOYSA-N 429.516 4.807 0 50 IJAA CC[C@@H](NC(=O)[C@@]1(C)CC1(Br)Br)C12CC3CC(CC(C3)C1)C2 8454317 VSGHKYNDRFWKGI-FOUOPYPESA-N 433.228 4.994 0 50 IJAA Cc1ccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc1Br 8583960 LTJRTQLULYHZAK-UHFFFAOYSA-N 427.327 4.869 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H](C)Oc2ccccc2)C3)s1 12331677 UVYSOSMGJVOICF-DNVCBOLYSA-N 439.508 4.644 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)[C@H]1CCOC(C)(C)C1)C2 14993246 PGPOYSKOQIMXRJ-WMZOPIPTSA-N 436.577 4.897 0 50 IJAA CN(Cc1ccco1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 14998634 JCANRYWVNOYPAA-UHFFFAOYSA-N 425.945 4.833 0 50 IJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[C@@H](C)CC(=O)O)c2C(=O)NC2CC2)C1 17099173 BCSRAGDDMONZKN-KGLIPLIRSA-N 434.602 4.621 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2scc(-c3ccccc3)c2C(=O)NC2CC2)[C@@H](C(=O)O)C1 17102538 XOHBHMHQIBTMAE-ROUUACIJSA-N 438.549 4.693 0 50 IJAA COc1ccc2c(C)c(C(=O)N[C@H]3CCCN(c4ccc(C(F)(F)F)cn4)C3)oc2c1 19720358 IYDQLDLBCHLEFL-HNNXBMFYSA-N 433.430 4.562 0 50 IJAA CC(C)(C)OC(=O)N1CCC[C@@H]1c1ncc(-c2ccc(I)cc2)[nH]1 200279138 FKNRJMZSQAHBBC-OAHLLOKOSA-N 439.297 4.753 0 50 IJAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230032051 GHKRNQYQZXZPOV-ISJGIBHGSA-N 442.515 4.917 0 50 IJAA CC(C)C[C@@H](NC(=O)C1(c2ccc(S(C)(=O)=O)cc2)CCCCC1)c1cccnc1 670455626 HFJOMTHLRNMQPU-JOCHJYFZSA-N 428.598 4.591 0 50 IJAA Cc1cc(C)c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(Cl)c1 951490 YSTGRHSGWNYGAJ-OAQYLSRUSA-N 432.907 4.803 0 50 IJAA COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccc(OC)cc4)coc3c2)cc1 957163 KFRHIEPWLSTKLU-UHFFFAOYSA-N 432.428 4.960 0 50 IJAA biogenic COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)cc1 1066137 ARSAMCAJZMDRBW-UHFFFAOYSA-N 444.940 4.734 0 50 IJAA O=C(Nc1cccc(NC(=S)NC(=O)c2ccccc2F)c1)c1cc2ccccc2o1 1165421 AMNPNSFJVUBMBG-UHFFFAOYSA-N 433.464 4.951 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cc(C)cc(C)c2)cc1 2982848 YOYPIVCXJSVMLV-UHFFFAOYSA-N 430.614 4.604 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@H](C)CCCC(C)(C)O)c1 12057865 SLVJDNWTZJPTBI-LJQANCHMSA-N 446.632 4.541 0 50 IJAA O[C@H]1c2ccccc2OC[C@H]1Sc1nnc(COc2ccccc2F)n1-c1ccccc1 170612992 XEBOPZNSBCMXQV-GGAORHGYSA-N 449.507 4.572 0 50 IJAA Cc1cc2c(cc1C)CN(c1cccc(C(=O)NCc3noc(-c4cccs4)n3)c1)C2 828172310 JGVVXOBZPDUGGV-UHFFFAOYSA-N 430.533 4.865 0 50 IJAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1ccc2[nH]c3c(c2c1)CCCC3 1775970846 DRKCDJFHSGOAQQ-XGAFWQRZSA-N 441.575 4.991 0 50 IJAA O=C(Nc1ccccc1Cc1cccnc1)c1ccc(S(=O)(=O)c2ccccc2)s1 1875262175 FZTCFOJMOXJQJE-UHFFFAOYSA-N 434.542 4.819 0 50 IJAA O=C(N=c1nc(-c2cccc(Cl)c2)[nH]s1)c1cc(Cl)cc(Br)c1 1875303265 JUZNFWPCAXRRDD-UHFFFAOYSA-N 429.126 4.949 0 50 IJAA C[C@](NC(=O)c1cc2ccccc2n1Cc1ccccc1F)(C(=O)O)c1ccc(F)cc1 2325877390 QDVIWKFHAFTEPH-RUZDIDTESA-N 434.442 4.698 0 50 IJAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 766521 RNEBINZWICOXDY-LLVKDONJSA-N 432.518 4.535 0 50 IJAA O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 789414 XEEJLAGOYXRIDP-UHFFFAOYSA-N 428.941 4.533 0 50 IJAA COc1cc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)ccc1OCc1ccccc1 953824 GSEOQBJOMNJSQM-WYMLVPIESA-N 427.504 4.523 0 50 IJAA C[C@H](NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2078486 PBRSVTJKRLUMKY-KRWDZBQOSA-N 434.989 4.541 0 50 IJAA Cc1ccc(CNC(=O)c2cnn3c(C)c(Cc4c(F)cccc4Cl)c(C)nc23)cc1 3045359 KFPVSHQEAVXKML-UHFFFAOYSA-N 436.918 4.968 0 50 IJAA CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2ccc(OC)cc2)cc1 8475436 WWWNWUIJVMODGF-UHFFFAOYSA-N 426.586 4.553 0 50 IJAA O=C(N[C@@H](C(=O)Nc1nccs1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 9909537 FAEAIEYQOBAISR-CTEACUEPSA-N 429.973 4.750 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2ccc(F)c(F)c2)C3)s1 14981478 QCUHTAGGUNAUTM-MRXNPFEDSA-N 445.462 4.697 0 50 IJAA COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1cccc(Cl)c1 22130522 MHINXKRJMBVSJH-OAQYLSRUSA-N 437.952 4.933 0 50 IJAA Fc1cccc(CN2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)c1 23373506 VRUJDRVNAQJWBR-UHFFFAOYSA-N 442.538 4.707 0 50 IJAA c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2oc2ccccc23)cc1 169818620 KCWWLDXVHSVPBR-UHFFFAOYSA-N 426.591 4.963 0 50 IJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3cc[nH]c3c2)c2ccccc21 263585691 LKOVFJVLTSSYEC-NRFANRHFSA-N 432.524 4.734 0 50 IJAA biogenic Cc1ccccc1NC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 850615 CXELILKPLLBBOV-UHFFFAOYSA-N 435.277 4.810 0 50 IJAA CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1 952709 MXRAXXXYFYHXGQ-UHFFFAOYSA-N 447.597 4.917 0 50 IJAA COc1cc(NC(=O)c2cc(Cl)ccc2OC)c(OC)cc1NC(=O)c1ccccc1 1137770 IERIKDYWOIPOGO-UHFFFAOYSA-N 440.883 4.870 0 50 IJAA COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 1161253 KOODMSUTQVDWNQ-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)cc1 9892636 ZPPMJLUMSMRARA-UHFFFAOYSA-N 444.531 4.765 0 50 IJAA Cc1nnc2sc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)cc3)nn12 10078265 BFUGZXMKBDXPQQ-UHFFFAOYSA-N 427.917 4.611 0 50 IJAA Cc1c([C@H](C)NCc2ccc(N3CCNC3=O)cc2)cnn1-c1cccc2ccccc12 12022647 OQCMKPXRPXJSQI-SFHVURJKSA-N 425.536 4.714 0 50 IJAA CO[C@H](c1ccc2c(c1)CN(C(=O)c1scc3c1OCCO3)CCO2)C1CCCCC1 12332838 PACQQXZIGYUOIS-NRFANRHFSA-N 443.565 4.822 0 50 IJAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C/C(Cl)=C/c2ccccc2)C1 14881929 BDCSRUPFNVSCRY-WHLBFFTLSA-N 438.999 4.831 0 50 IJAA Cc1csc(CN(C)C(=O)c2sc3ncnc(NCCc4ccccc4)c3c2C)n1 14953858 OITCPVCDHSXISH-UHFFFAOYSA-N 437.594 4.691 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccc(NC(C)=O)cc3)C2)cc1Cl 15068147 CCJSOQYVEJBOAV-GOSISDBHSA-N 443.975 4.938 0 50 IJAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCCc1ccccc1F 15071670 WIJFNIOUXRVDEB-NDEPHWFRSA-N 444.550 4.823 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)Cc2ccccn2)CC1 15074312 RJHKORSNPUNWPX-GOSISDBHSA-N 434.502 4.919 0 50 IJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[C@H](C)CC(=O)O)c2C(=O)NC2CC2)C1 17099175 BCSRAGDDMONZKN-KBPBESRZSA-N 434.602 4.621 0 50 IJAA COC(=O)c1ccc(CN(c2cccc3cccnc23)S(=O)(=O)c2ccc(C)cc2)cc1 22023140 DNOJUGYHOPJPMY-UHFFFAOYSA-N 446.528 4.725 0 50 IJAA Ic1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1 91301358 QHQHALMULRXBKM-UHFFFAOYSA-N 437.284 4.723 0 50 IJAA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 103217872 UJJOORZOZZWAAY-YKKMPQLRSA-N 442.511 4.501 0 50 IJAA CC(C)CCC1CCN(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1 1310037943 CQWAYKKWSRDHIB-UHFFFAOYSA-N 435.634 4.787 0 50 IJAA CCn1nnc2c1CC[C@@H](c1nc(-c3cc(F)cc(F)c3)nn1-c1ccc(C)c(F)c1)C2 1875349376 VCENQKOHFUJMTQ-CQSZACIVSA-N 438.457 4.544 0 50 IJAA COC(=O)c1nc(N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)c2sccc2n1 2325863574 OMPMKSVXUMLZMZ-UHFFFAOYSA-N 437.352 4.501 0 50 IJAA CCOc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccccc1 857848 AOSHITZSZCKCOW-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 1174133 CEUVXZCGAPCPOV-OAHLLOKOSA-N 447.874 4.877 0 50 IJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1ccc(F)cc1 2767926 LICPYVUZMXELRK-UHFFFAOYSA-N 428.316 4.795 0 50 IJAA CCn1cc(-c2csc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)n2)c(C)n1 2799643 URCKEPXLHCRUGP-UHFFFAOYSA-N 428.411 4.824 0 50 IJAA COc1ccc2[nH]c(CN3CCC(CCC(=O)NCc4ccc(F)cc4)CC3)c(C)c2c1 11879538 LIXJRTQJVGJBNC-UHFFFAOYSA-N 437.559 4.933 0 50 IJAA COc1cccc(CNCC[C@H]2CCC(=O)N2CCc2nc(-c3ccccc3)cs2)c1 12279516 MNNWXRSUFXXBQF-OAQYLSRUSA-N 435.593 4.532 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)COc2ccccc2)CC1 12318056 FHDGHDCGIAUWAX-UHFFFAOYSA-N 443.591 4.710 0 50 IJAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2csc(C(C)=O)c2)C1 12575790 LYPBSUSUMPGSNL-QFIPXVFZSA-N 433.957 4.632 0 50 IJAA COCCN(C/C=C/c1ccc(OC)cc1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 20449338 DFLFBOUKLMEJKV-COIATFDQSA-N 434.624 4.536 0 50 IJAA 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[C@]3(C)[C@@H]1[C@H]2C 253598812 FWCXELAAYFYCSR-MFIGSPOMSA-N 432.645 4.765 0 50 IJAA biogenic,in-vitro Cc1cc(=O)c(C(=O)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1cccnc1)C2 299761790 ZBKAJPMZNXMOQJ-SFHVURJKSA-N 432.423 4.647 0 50 IJAA O=C(NCc1nc2cc(Br)ccc2o1)c1ccc(COc2ccc(F)cc2)o1 328591805 NRXWOOFKKANUOQ-UHFFFAOYSA-N 445.244 4.831 0 50 IJAA FC(F)(F)c1nc(N[C@@H]2COC[C@H]2Cc2ccnc3ccccc23)nc2c1CCCC2 1704360428 YBDHNXNRBLRYCR-FOIQADDNSA-N 428.458 4.592 0 50 IJAA CN(Cc1ccsc1)C(=O)C1CCN(Cc2ccc(Sc3ccccn3)o2)CC1 1875255365 LVTIEOFNMBKIHT-UHFFFAOYSA-N 427.595 4.758 0 50 IJAA CCS(=O)(=O)Nc1ccc(C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1 2325820338 PDLOFKIRFJYRLK-UHFFFAOYSA-N 441.380 4.650 0 50 IJAA Cc1oc2cc(Br)c(OCC(=O)OC(C)(C)C)cc2c1C(=O)OC(C)C 623942 XVFDTMUWVJHSRV-UHFFFAOYSA-N 427.291 4.789 0 50 IJAA biogenic COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cccc(Br)c1 1068733 SHDQZIWFSZKYQI-UHFFFAOYSA-N 434.142 4.891 0 50 IJAA Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F 1075746 SPRRXHSRYFFKFG-HOTGVXAUSA-N 444.881 4.700 0 50 IJAA CCCCOc1ccc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1 1820064 NTEIGKYXAFUXTH-PGMHBOJBSA-N 433.577 4.842 0 50 IJAA COc1cccc(C[C@]2(CO)CCCN(Cc3ccc(CN4CCCCC4)s3)C2)c1 11816717 PWRAGLQNSKYOBG-RUZDIDTESA-N 428.642 4.560 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 16156514 PCIHUHOGLJYHOI-UHFFFAOYSA-N 440.590 4.692 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)C[C@@H](C)CC(=O)O)c2C(=O)NC2CCCCC2)C1 17099164 IDECLVYFZUWTPH-HUUCEWRRSA-N 434.602 4.765 0 50 IJAA O=C(CSc1nc2ccccc2[nH]1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19815322 WTZLIHDYQHLHPF-UHFFFAOYSA-N 442.588 4.589 0 50 IJAA COc1cccc(CNc2nc(C)c(-c3ccn(C[C@H]4COc5ccccc5O4)n3)s2)c1 23337621 IYZYVLYGHRJCCK-IBGZPJMESA-N 448.548 4.776 0 50 IJAA CC1(C)C=N[C@@H]([C@@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)S1 71769528 PQIVHHJUFKQGJO-DHIUTWEWSA-N 430.573 4.944 0 50 IJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100685860 LJFLXWUVAAVKBK-LAQRGFTBSA-N 427.522 4.666 0 50 IJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2N2CCCCC2)cc1 101361609 JSAZXLHCIXZYIC-FGZHOGPDSA-N 445.563 4.917 0 50 IJAA CCCCCCOc1ccc(CNc2ccc(C(=O)N3CCC(O)CC3)cc2)cc1OC 170616126 CBJPBEZEWSGHBA-UHFFFAOYSA-N 440.584 4.863 0 50 IJAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3csc(C(F)(F)F)c3)cc2)C1 1347765154 QFVCTKWCIMLASQ-CHWSQXEVSA-N 446.516 4.686 0 50 IJAA Cc1cc(C)cc(-n2nnnc2S[C@H](C(=O)Nc2cccc3ncccc23)C(C)C)c1 1875257697 STAIALVOMJSWMG-NRFANRHFSA-N 432.553 4.583 0 50 IJAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2Cl)cc1)S(C)(=O)=O 1148751 VXDBGUYZMYOGAJ-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(Cl)c(Cl)c1 1165489 FTAHHCGNWDQZTK-UHFFFAOYSA-N 434.304 4.966 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2 1173734 JAMIQNWEUXYTCK-UHFFFAOYSA-N 441.350 4.836 0 50 IJAA COc1cccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(C)cc2C)c1 2255864 WCXFRHWBMADUCE-XMMPIXPASA-N 445.515 4.792 0 50 IJAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccccc1Cc1ccccc1 4542352 YRNYBJYBBSUVQI-UHFFFAOYSA-N 438.314 4.933 0 50 IJAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 8438010 LTUNJPUTUVFQSN-UHFFFAOYSA-N 432.505 4.805 0 50 IJAA c1ccc(Cn2cc(CN(CC3CC3)C[C@@H]3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1 11816293 AMAROVSOZYBAKP-DEOSSOPVSA-N 445.563 4.718 0 50 IJAA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1Cl 12417499 QIPCIQRAKYCVMW-UHFFFAOYSA-N 441.955 4.822 0 50 IJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2cccn2-c2nccs2)CC1 12440153 PFPYCBMYNARIQQ-UHFFFAOYSA-N 444.000 4.975 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2cnc(N3CCCC3)s2)C1)NCc1ccccc1Cl 12575745 ZAWKRBSIMZRQQT-SFHVURJKSA-N 447.048 4.705 0 50 IJAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccccc1)CC2 14540253 XTHQEMVQMCCARO-UHFFFAOYSA-N 427.548 4.659 0 50 IJAA Cc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 100459049 ICVUBHLWKLCOEP-MTPGRUBUSA-N 427.932 4.719 0 50 IJAA O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 239159560 MIUNNSDNXBZMPS-RGXDNCNFSA-N 447.362 4.545 0 50 IJAA C[C@@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccncc2)cc1 486769479 KNUXHIDGGIYMAV-OAHLLOKOSA-N 445.910 4.868 0 50 IJAA C[C@](O)(CNC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)c1ccccc1Cl 2325737313 GUZFBMITXXHJAN-NMXNWIABSA-N 426.875 4.704 0 50 IJAA O=C(Cc1cccnc1)N1CCC[C@H]([C@H]2CCN(C(=O)c3ccc(C4CCCC4)cc3)C2)C1 2325818086 ZIIDKZFCJDOFPH-UIOOFZCWSA-N 445.607 4.683 0 50 IJAA O[C@@H](CNCc1cnn(-c2ccc(Cl)cc2)c1)Cn1c2ccccc2c2ccccc21 2325851110 PNGLPZKEBWOEOL-NRFANRHFSA-N 430.939 4.784 0 50 IJAA COc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c(OC)c1 825542 IIANGXYEOPULEB-UHFFFAOYSA-N 442.397 4.685 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 1067940 PEZVDUHFMOGEAN-HKUYNNGSSA-N 443.429 4.590 0 50 IJAA O=C1N(Cc2ccccc2)c2ccc(Br)cc2[C@@]1(O)c1c[nH]c2ccccc12 1108337 VGASMRQNILDAJW-HSZRJFAPSA-N 433.305 4.713 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 1187196 DXIPFIVURKVZKI-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1OC 1474820 IUPUGSMZBNXCPT-UHFFFAOYSA-N 446.532 4.630 0 50 IJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 2837052 MMIDKWVVPQUSKX-UHFFFAOYSA-N 439.903 4.853 0 50 IJAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 12193226 LZDMZYNUJSSQGG-FQRUVTKNSA-N 446.503 4.963 0 50 IJAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)NCCCN3CCOCC3)c2c1 20407669 MGTIDHSKDJBNAJ-UHFFFAOYSA-N 431.580 4.786 0 50 IJAA Cc1cc([C@@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)no1 21718684 FWZCWDSDNMGNJD-HNNXBMFYSA-N 447.442 4.750 0 50 IJAA O=C(c1cnc2c(Cl)cccc2c1O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 225425088 KOHKTTQBTBLOLG-PUEVPBCXSA-N 437.971 4.629 0 50 IJAA CCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3ccc4sncc4c3)cc2)cc1 225656134 KVHDCIFZDJSBTN-UHFFFAOYSA-N 446.532 4.998 0 50 IJAA CCc1c(C)sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCCC1 245227411 GXXZHGMRFZNRPE-ILRDRHFLSA-N 444.597 4.533 0 50 IJAA O=C(COc1ccc(Cl)cc1Cl)NN=Cc1ccc(OC(=O)c2ccccc2)cc1 263626188 RWALLZKRLKZSNS-UHFFFAOYSA-N 443.286 4.742 0 50 IJAA Cc1ccccc1-c1cc(C(=O)Nc2cnn(-c3ccccc3)n2)c2cnn(C(C)C)c2n1 1776004563 MGACGPXYDRRQIM-UHFFFAOYSA-N 437.507 4.821 0 50 IJAA O=C(NCc1ccco1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 673930 DIVORLIQHJSYBP-ZYHUDNBSSA-N 430.839 4.781 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2OC)n1 695610 PRPGFMGMZWQAKT-UHFFFAOYSA-N 446.290 4.910 0 50 IJAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1064717 XMPALINWQXJDPF-UHFFFAOYSA-N 442.865 4.992 0 50 IJAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1cccs1 1099010 GSKOWXGZXXATLH-UHFFFAOYSA-N 427.942 4.571 0 50 IJAA COc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc(Br)c1OC 1193236 CKAMTSIXELBARU-ZDLGFXPLSA-N 438.277 4.964 0 50 IJAA CCN(CC)C(=O)C(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)N(CC)CC 2698191 SXRIJNHXAGNZJA-UHFFFAOYSA-N 447.373 4.829 0 50 IJAA O=C(Nc1ncn(Cc2cccc(F)c2)n1)c1cc(-c2ccc(Cl)cc2Cl)on1 2799745 HDLARTAWZAWTCQ-UHFFFAOYSA-N 432.242 4.680 0 50 IJAA CCC(NC(=O)Nc1ccc(I)cc1)(C(F)(F)F)C(F)(F)F 3189024 LPCJMQXDFJBZTF-UHFFFAOYSA-N 440.125 4.686 0 50 IJAA biogenic CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1 11840821 RBKMFACZGDEXQE-DEOSSOPVSA-N 427.928 4.571 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 15073947 VSUFQWAPRSBLKB-UHFFFAOYSA-N 432.973 4.758 0 50 IJAA CCOc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC)cc1 19638388 NETAIGRLCRCOII-IAGOWNOFSA-N 443.521 4.514 0 50 IJAA CC(=O)c1ccc(N2CCN(Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)CC2)cc1 96806826 PHMGZVUNTXNRKA-UHFFFAOYSA-N 444.579 4.763 0 50 IJAA CCOC(=O)N1CCC[C@@H]([C@H](C)NC(=O)NCc2cccc(Oc3ccccc3F)c2)C1 1469837129 AOYBIYXVKMOPRR-PKOBYXMFSA-N 443.519 4.674 0 50 IJAA Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2cccc(OC(F)(F)F)c2)c1 1875315255 MWEPEILDAQIHSW-UHFFFAOYSA-N 433.386 4.624 0 50 IJAA O=C(NC[C@H](O)c1cccc(OCc2ccccc2)c1)NC[C@@H]1[C@H]2CCc3ccccc3[C@@H]21 2325872726 KWUXPIXMZVDVBS-XDZXDJIYSA-N 442.559 4.574 0 50 IJAA Cc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)c(=O)[nH]c1C 12712423 DPCKMYBPLRRSMS-HXUWFJFHSA-N 430.504 4.519 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2nc3c(s2)CCCC3)C1)NCc1ccccc1Cl 15077706 CSRJSMHMFQYXJY-KRWDZBQOSA-N 432.033 4.984 0 50 IJAA CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1Cl 17097292 MQAZBMBPUDDFRY-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18156108 XYQJFTRTDDLEDL-HDICACEKSA-N 431.319 4.726 0 50 IJAA CCNC(=O)[C@@H]1C[C@H](NCCC2=C(C)CCCC2(C)C)CN1Cc1cccc(Cl)c1 23339030 XUROOCZRVWYJMV-GMAHTHKFSA-N 432.052 4.925 0 50 IJAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 33269905 FGKSVAKNIJDSCM-SFHVURJKSA-N 437.450 4.916 0 50 IJAA Cn1c(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)nc2ccccc21 55119316 NEMVKWYFIXIZIW-HSZRJFAPSA-N 441.535 4.754 0 50 IJAA COc1ccc([C@H]2CC(c3cccc(N(C)C)c3)=NN2C(=O)c2cccs2)cc1OC 253431200 ZNEFSFOBFUVUKE-HXUWFJFHSA-N 435.549 4.823 0 50 IJAA COc1cc2[nH]c(C(Cl)=Cc3csc(-c4ccsc4)n3)nc(=O)c2cc1OC 1857530191 HRRMVOIORAVYQZ-UHFFFAOYSA-N 431.926 4.862 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2cccnc2)cc1 796426 NABSLJXEPYHYDR-UHFFFAOYSA-N 449.511 4.598 0 50 IJAA COc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1OC 8604610 DZAJFTZBMZBJDM-NRFANRHFSA-N 438.505 4.506 0 50 IJAA CSCC[C@H](C)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 11702979 FRXYJVOXSDWSCD-INIZCTEOSA-N 425.038 4.997 0 50 IJAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3nccn3-c3cccc(C)c3)C2)cc1 12305145 LZUKCSOJPNMXFO-XMMPIXPASA-N 432.612 4.576 0 50 IJAA O=C(N[C@H]1CCCc2ccccc21)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12460130 LTJIAPYMZQLTSM-MHZLTWQESA-N 441.575 4.932 0 50 IJAA CCn1c(C(=O)OC)c(NC(C)=O)c2cc(NCc3ccccc3-c3ccco3)cnc21 14535726 RPSAHNKDRXFCEP-UHFFFAOYSA-N 432.480 4.673 0 50 IJAA NC(=O)CSc1nnc(CSCc2ccccc2)n1-c1cccc(Cl)c1Cl 17103229 UREDPFTVFVUVOV-UHFFFAOYSA-N 439.393 4.585 0 50 IJAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1NCc1ccco1)c1ccc(Cl)cc1 19811070 YNYGNSFWRFHYGN-DHIUTWEWSA-N 438.936 4.950 0 50 IJAA CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1 23130581 IMKWRHRDBSRHFF-UHFFFAOYSA-N 441.576 4.967 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C(N)=O)C1 239046933 FZRVAJWJYAEIRV-HYVNUMGLSA-N 446.613 4.774 0 50 IJAA O=C(O)C[C@H]1c2cccnc2Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c21 253400284 DULZSECCWCBPIE-AWEZNQCLSA-N 435.819 4.926 0 50 IJAA biogenic CCOc1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CCCC3=O)cc1 809745 RGEQQPSRQYBVRC-UHFFFAOYSA-N 436.895 4.661 0 50 IJAA Cc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)COc2ccc(C)c(C)c2)cc1 990614 UKZXKHJJPUPGCJ-UHFFFAOYSA-N 431.488 4.669 0 50 IJAA Cc1cc(Br)cc2c(C(=O)NC[C@@H]3CCCO3)cc(-c3ccccc3)nc12 993246 QDCSTULVTUWHEZ-KRWDZBQOSA-N 425.326 4.882 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(C)c(C)c2)cc1 1173375 VRSZDDYDZHEALZ-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(Br)cc1 1206993 NXXCDFUTGQLYLE-GOSISDBHSA-N 431.355 4.722 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCCO)C1 2182380 CQNHIKMEPWQTOW-ZDUSSCGKSA-N 434.989 4.527 0 50 IJAA O=C(c1ccc(COc2ccccc2Br)o1)N1CCN(c2ccccc2)CC1 2503197 MZOXWGWXWMMDNV-UHFFFAOYSA-N 441.325 4.584 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccccc2Cl)cc1 2827406 YJUBZVLLIIIBKD-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA CCc1nnc(SCC(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)o1 11842491 RYUSOPSDNYNCDO-FQEVSTJZSA-N 435.549 4.513 0 50 IJAA CSCC[C@H](C)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12208465 KDZBBTFNDZSSRS-KRWDZBQOSA-N 425.038 4.951 0 50 IJAA O=C(CCC1CCN(C2Cc3ccccc3C2)CC1)NCc1cccc(C(F)(F)F)c1 12718904 VQAMTHADGOAKNQ-UHFFFAOYSA-N 430.514 4.981 0 50 IJAA Cc1c(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)sc2ncnc(NC3CCCC3)c12 14882417 GNNJVBKLTGMDFD-INIZCTEOSA-N 435.475 4.783 0 50 IJAA O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 14979097 JZKCGDZNFJSNQO-VWLOTQADSA-N 441.506 4.662 0 50 IJAA COCCN(C/C=C/c1ccccc1OC)CC1CCN(Cc2ccccc2OC)CC1 15064360 MYZMSDQFQJFCIM-DHZHZOJOSA-N 438.612 4.578 0 50 IJAA Cc1c(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)c2cc(O)ccc2n1C 19606834 IRJGLYWQKJHXHI-AREMUKBSSA-N 436.515 4.857 0 50 IJAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 19633081 TWUMTSWYBJCVKU-PMACEKPBSA-N 441.000 4.939 0 50 IJAA CC(C)(C)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101719393 RERBILWPBDDPLO-IZVJSRMBSA-N 445.559 4.532 0 50 IJAA Cc1ccc(Oc2ccccc2/C=c2/sc3nnc(-c4ccccc4C)n3c2=O)cc1 253470629 SBNRDRHBKDHEJL-PXLXIMEGSA-N 425.513 4.775 0 50 IJAA Cc1ccccc1-c1cc(-c2nc(-c3cnc4cnccn34)no2)c2cnn(C(C)C)c2n1 445638710 BPHRPYOACFEXRX-UHFFFAOYSA-N 436.479 4.747 0 50 IJAA O=C(Nc1cccc(-c2nc(-c3ccc4nc(-c5cscn5)[nH]c4c3)no2)c1)NC1CC1 463177209 JLUMMWJLTLKLJC-UHFFFAOYSA-N 443.492 4.687 0 50 IJAA Cc1ccc(-c2nnc([C@H](C)OC(=O)CNC(=O)c3ccc(Cl)cc3Cl)o2)cc1C 1875261356 UNZSSZGASPNMDR-ZDUSSCGKSA-N 448.306 4.694 0 50 IJAA Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccc1 1139957 QBQCPSNQUZYKDR-UHFFFAOYSA-N 426.851 4.885 0 50 IJAA CC(C)CC(=O)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3034924 VOZVVBGLMRGGNA-LBPRGKRZSA-N 449.547 4.562 0 50 IJAA CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCCC3)cc1 4779457 XGQIUBCYQAHFAK-UHFFFAOYSA-N 426.582 4.771 0 50 IJAA CCCCNC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12054644 LLLTXORLGCCZAA-UHFFFAOYSA-N 438.597 4.690 0 50 IJAA COc1ccc2cc(-c3n[nH]cc3CN3CCC([C@@H](O)c4cccnc4)CC3)ccc2c1 12434357 ULBMCOAEIWRHQX-AREMUKBSSA-N 428.536 4.579 0 50 IJAA O=C(CSc1ccccc1)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12469241 KUZJMXJNRNPZNL-SFHVURJKSA-N 443.012 4.519 0 50 IJAA CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1 12712406 UFQIPMUNOULXCA-UHFFFAOYSA-N 432.568 4.690 0 50 IJAA O=C(Nc1ccc(Br)c2cccnc12)c1cnn2c(-c3ccco3)ccnc12 13644546 ATRAMLLNDZLFDH-UHFFFAOYSA-N 434.253 4.552 0 50 IJAA Cc1cc(C)c(C(=O)N2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)o1 14951825 AVJIIUXLYSSMLP-UHFFFAOYSA-N 444.959 4.906 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccc(C(C)=O)s2)CC1 15079187 SMXPJLSCDXAYLF-UHFFFAOYSA-N 427.566 4.759 0 50 IJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)s1 138986245 ITZYXHBHKCGWKW-YXUGBTPSSA-N 426.538 4.809 0 50 IJAA COc1cccc(C2=NN[C@]3(S2)C(=O)N(Cc2ccccc2Cl)c2ccccc23)c1 142646510 IGOXNBWMBOFJRE-HSZRJFAPSA-N 435.936 4.746 0 50 IJAA CO[C@@H]1CCCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC1 783563217 KYCNNVPEKIYVFH-QGZVFWFLSA-N 440.341 4.700 0 50 IJAA CC(=O)c1cccnc1N1CC[C@@H]2C[C@@H](NC(=O)C3CC4(C3)CC3(CCC3)C4)CC[C@H]2C1 1875337761 FEWAOFFNHSMUIQ-URVUXULASA-N 435.612 4.756 0 50 IJAA Cc1cc([C@@](C)(O)CNC(=O)Nc2ccc(OCc3cccnc3)c(Cl)c2)c(C)o1 2325748295 XLIQZDDWDFJVJV-QFIPXVFZSA-N 429.904 4.553 0 50 IJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccco1 1213375 BKIHDOJIRRHFLX-UHFFFAOYSA-N 434.304 4.966 0 50 IJAA O=C(COc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2223761 FGLFQFXFBUTDOL-UHFFFAOYSA-N 449.256 4.866 0 50 IJAA Cn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)nnc1-c1ccccc1 2882810 GNAZTCAVDCAUBI-MJGOQNOKSA-N 432.574 4.576 0 50 IJAA COc1ccc(CCN2C(=O)O[C@@](C)(CC(C)(C)c3ccccc3)[C@]2(C)O)cc1OC 4727311 SVSSBZAQWDRMDK-DQEYMECFSA-N 427.541 4.534 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCC[C@H](OCc5cccnc5)C4)n3)CCCC2)cc1 12305131 NABNLOOHRAGDMD-QHCPKHFHSA-N 432.568 4.814 0 50 IJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1ccc(O)cc1)C2 14963033 MSQWUBPSZURONB-UHFFFAOYSA-N 439.895 4.765 0 50 IJAA COc1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2OC)cc1 15768074 HPCSSDGHMBGMAB-GXCIIUSESA-N 428.488 4.670 0 50 IJAA biogenic Cc1cccc(-c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(N3CCC(O)CC3)n2)c1 20857573 FQNXDMYOZKVJMR-UHFFFAOYSA-N 445.607 4.717 0 50 IJAA Cc1cccn2cc(COc3ccc(CNc4ccc(C(=O)NC(C)C)cc4)cc3)nc12 170593514 YXBVNSKFACQLPC-UHFFFAOYSA-N 428.536 4.972 0 50 IJAA O=C(NCc1ccc(COCC(F)(F)F)cc1)c1nc(Br)sc1C1CC1 225471015 LPFPYOYLIWHQIQ-UHFFFAOYSA-N 449.292 4.792 0 50 IJAA CN(Cc1nc(-c2cccc(Br)c2)no1)C1CCN(c2ccccc2)CC1 225519338 ICKHUENEKZVWAL-UHFFFAOYSA-N 427.346 4.600 0 50 IJAA O=C(NCc1ccnc(Oc2ccccc2F)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 426838091 QHMCTPBNXHUTJJ-HXUWFJFHSA-N 431.471 4.936 0 50 IJAA CC(C)c1ccc(-c2noc(CN(C)C3CCN(c4ncnc5ccccc45)CC3)n2)cc1 1875262755 DBXKRVISJBQBKM-UHFFFAOYSA-N 442.567 4.904 0 50 IJAA CSC[C@H](c1ccccc1Cl)N(C)C(=O)Nc1nnn(Cc2ccccc2F)c1C 1875336305 CERGPPWFQMLEIM-LJQANCHMSA-N 447.967 4.995 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2C(N)=O)C1 995636 YPRUJQAKQPGJSV-WCLQSUPFSA-N 440.565 4.769 0 50 IJAA COc1ccc([C@@H]2OC(=O)N(CCc3ccc(C)cc3)[C@@]2(O)c2ccc(OC)cc2)cc1 1428119 YNHZDVCUKAUOMS-AZGAKELHSA-N 433.504 4.594 0 50 IJAA COc1cc(CN2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)cc(OC)c1 12099660 DYWIHVUSPUTTAV-AREMUKBSSA-N 433.548 4.765 0 50 IJAA C[C@H](Cc1cccnc1)NC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 12134024 NQCMCVMKLSDETM-JOCHJYFZSA-N 442.607 4.843 0 50 IJAA CC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 12380130 OTCBNFGLCZJBIQ-GJZGRUSLSA-N 430.715 4.839 0 50 IJAA CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(F)c3)c(Cl)cc2Cl)CC1 16488513 RBYWUZDQIPXKAD-UHFFFAOYSA-N 445.343 4.805 0 50 IJAA COc1ccc(CCNC(=O)c2cc(-c3cccnc3)nc3c(C)cccc23)cc1OC 17095414 KCBYWTNYHWRQCI-UHFFFAOYSA-N 427.504 4.595 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 17098436 VAFLIWGNGCIQOP-HZPDHXFCSA-N 433.501 4.951 0 50 IJAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1OC 100730904 UJBSPNJCXQOSFO-DYESRHJHSA-N 431.330 4.992 0 50 IJAA COC(=O)c1scc(C)c1NC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 170602900 GIUUJKYYGKKAFR-UHFFFAOYSA-N 442.497 4.544 0 50 IJAA Cc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c(C)c1C 1072146 UQNHBYXSVLGFOE-UHFFFAOYSA-N 440.487 4.821 0 50 IJAA COc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 1123466 TZJCQBKDNLOWMJ-UHFFFAOYSA-N 442.850 4.883 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Cl 2240716 XITQFWATCXZMAJ-UHFFFAOYSA-N 445.953 4.789 0 50 IJAA O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2780270 OHWAMGKVJCWFID-UHFFFAOYSA-N 445.319 4.543 0 50 IJAA CCOC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)OCC 3243464 ROCJULXEUQFUMH-UHFFFAOYSA-N 430.460 4.795 0 50 IJAA CCCOc1ccc(/C=C/C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1 4290583 MNXZXMMMDCDCSR-JLHYYAGUSA-N 445.537 4.851 0 50 IJAA Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc4c(c3)OCCO4)c(=S)o2)c1 4528537 IVXVSHXKULAUMH-UHFFFAOYSA-N 440.521 4.871 0 50 IJAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1cccc(F)c1 12150515 VHXGWAWMBMETSR-UHFFFAOYSA-N 449.551 4.859 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc1Cl 12443221 SJGZZPPLFQGKLS-KRWDZBQOSA-N 442.943 4.822 0 50 IJAA Cc1cccc(NC(=O)CCC2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1 12717185 HJGXKVJKHLPEAR-UHFFFAOYSA-N 438.952 4.607 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 15659724 HHNIFMUWHMJYHV-UHFFFAOYSA-N 449.688 4.965 0 50 IJAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1CN1CCOCC1 20188650 LPZYSHDXFNABAH-SANMLTNESA-N 443.547 4.607 0 50 IJAA CCO[C@@H](C)c1nc(-c2nc([C@H](OC)C3CC3)nn2-c2cc(C)ccc2OC)cs1 2325839806 FVLPTFCLHOAOQP-IFXJQAMLSA-N 428.558 4.903 0 50 IJAA CCN(CC)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Cl)cc1 1474765 BYRTXIKIAYSMBJ-UHFFFAOYSA-N 430.961 4.557 0 50 IJAA O=C1CC[C@](CCC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(Cc2ccc(Cl)cc2)N1 11813741 XXCVVYOOZYWQBF-QPPBQGQZSA-N 428.935 4.814 0 50 IJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1ccccc1-n1cccn1 11935025 FNEGLTTUGVGVNH-UHFFFAOYSA-N 436.987 4.552 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C3CSCCSC3)C2)cc1Cl 12055920 FABCDNJSBYBYHL-OAHLLOKOSA-N 429.051 4.628 0 50 IJAA CCn1nc(C(C)C)cc1C(=O)N1CCC[C@@H](CCC(=O)NCc2ccccc2Cl)C1 12112071 BBRXNDUQOFFYEM-SFHVURJKSA-N 445.007 4.629 0 50 IJAA CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(OC)c(Cl)c2)ccc1O 12191521 HBOLAHMISGUWTP-SFHVURJKSA-N 444.959 4.694 0 50 IJAA CC[C@@H](NCc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12)c1ccc(F)cc1 12317381 QULXSCUSIJKTQJ-JOCHJYFZSA-N 430.527 4.987 0 50 IJAA COc1cc([C@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccccc1 12419503 REJHMIJVIGGMNT-LJQANCHMSA-N 427.456 4.557 0 50 IJAA Cc1cc(C)n(-c2cccc(CN3CCC(O)(Cc4cc(-c5ccccc5)no4)CC3)c2)n1 12458715 RPJLJRYOZFDPSO-UHFFFAOYSA-N 442.563 4.714 0 50 IJAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1 12575195 OZLWRIWPQUTJGX-DEOSSOPVSA-N 442.943 4.963 0 50 IJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(OC)cc2)C(=O)NCc2ccco2)cc1 16114952 PNONFJUFFVKXAF-JJIBRWJFSA-N 448.519 4.554 0 50 IJAA Cc1cccc(NC(=O)c2c(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC3)c1 17094969 FGHMQRKMWVTOIR-HOTGVXAUSA-N 426.538 4.627 0 50 IJAA O=C(Cc1ccc(Cl)cc1)N(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 67676344 JZGRTPHKWQORGY-UHFFFAOYSA-N 426.004 4.961 0 50 IJAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 461354800 SFRJZVWUQUZEMF-NWVWQQAFSA-N 445.542 4.550 0 50 IJAA NC(=O)[C@]1(c2ccccc2)CCN(C(=O)N[C@H](CCCc2ccccc2)c2ccccc2)C1 1311594595 UGVDAIASVRJFTH-LEAFIULHSA-N 441.575 4.589 0 50 IJAA COc1ccc(NC2(C(=O)N(C)Cc3nc4ccc(Cl)cc4[nH]3)CCCCC2)cc1 1506407542 PGPOWCNIAAHMIH-UHFFFAOYSA-N 426.948 4.998 0 50 IJAA Cc1cc(C)cc(N(CC(=O)Nc2ccccc2)C(=O)c2cnc3snc(C)c3c2)c1 1875256042 AQKOAIVIAFRFDG-UHFFFAOYSA-N 430.533 4.902 0 50 IJAA O=C(N=c1[nH]nc(-c2ccc(Cl)cc2F)s1)NCc1cnc(-c2ccccc2)s1 1875328987 WLHJOCRIQXIJLU-UHFFFAOYSA-N 445.932 4.865 0 50 IJAA O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)[C@H]1CCc2c[nH]nc21 1875340424 ANEIYBOXYDQXPN-HKUYNNGSSA-N 430.291 4.670 0 50 IJAA O=C(c1ccc(COc2ccc3ccccc3c2)cc1)N1N=C(C(F)F)C[C@]1(O)C(F)F 653337 NIGKWZRVYJMGDG-QHCPKHFHSA-N 446.400 4.840 0 50 IJAA NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 998883 LNUWGNZOZXKSOG-UHFFFAOYSA-N 443.937 4.516 0 50 IJAA COc1ccc(/C=C/C(=O)Nc2ccc(I)cc2Cl)cc1OC 1123755 SRSWTGWXTZDMAO-XBXARRHUSA-N 443.668 4.614 0 50 IJAA O=S(=O)(Cc1ccccc1)c1cccc2c(S(=O)(=O)Cc3ccccc3)cccc12 1163467 JKEYDFAMYWVRKL-UHFFFAOYSA-N 436.554 4.788 0 50 IJAA CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 1474824 ZXUXIMQWAADESJ-UHFFFAOYSA-N 429.549 4.931 0 50 IJAA CC[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1cccc(C(C)=O)c1 2746305 LZRSWSZLTWOQHU-HSZRJFAPSA-N 430.504 4.890 0 50 IJAA Cn1ncc2c1ncn1nc(-c3cccc(COc4ccc(Cl)cc4Cl)c3)nc21 2800421 ZGBWCSPDAYUYRK-UHFFFAOYSA-N 425.279 4.564 0 50 IJAA O=C1CC[C@](CCC(=O)N2CC[C@@H](c3ccccc3F)C2)(Cc2ccc3ccccc3c2)N1 11841630 QYLSOTDJQSCKRJ-LXFBAYGMSA-N 444.550 4.967 0 50 IJAA CC(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OCCc2scnc2C)C1 12203380 DICSZEJHZPSXTK-UHFFFAOYSA-N 428.579 4.851 0 50 IJAA COc1ccc(C(=O)N(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1F 12320807 OOTNDTAFMIATDP-UHFFFAOYSA-N 425.548 4.526 0 50 IJAA CCn1nc(C)cc1C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 12443665 UHDAXZZGQVZXNU-UHFFFAOYSA-N 436.644 4.859 0 50 IJAA Fc1ccc(-n2c(S)nnc2COc2ccc(Br)cc2Cl)c(F)c1 17098195 ZBUWONUBCUJAMX-UHFFFAOYSA-N 432.677 4.829 0 50 IJAA Cc1ccc([C@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c(O)c1C 19312706 BGCXEYXYDDJRMD-AREMUKBSSA-N 428.576 4.875 0 50 IJAA CCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 100448209 OUOFUKURNXJKIB-UHFFFAOYSA-N 449.576 4.904 0 50 IJAA O=C(NCc1cc2cc(Br)ccc2[nH]1)c1cc(Br)cnc1Cl 170596830 ZICVTKQKJVZWFU-UHFFFAOYSA-N 443.526 4.671 0 50 IJAA C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 229496588 VGPNLODJAXQSKT-LMOYCYGVSA-N 438.391 4.921 0 50 IJAA C[C@H]1CCN(c2nc3ccccc3c(=NCc3ccccc3)[nH]2)CCN1Cc1ccccc1 2325866387 JETVXMPLKHLRAC-QFIPXVFZSA-N 437.591 4.765 0 50 IJAA Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c1 673798 HNTVRGDHPVJQOH-UHFFFAOYSA-N 438.549 4.739 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 977675 XJTMRGGIHLNNPL-UHFFFAOYSA-N 433.942 4.608 0 50 IJAA CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1 2842808 QYKDBPRUYUSRSD-UHFFFAOYSA-N 448.957 4.573 0 50 IJAA O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1Cl 4100510 IJNHXVWTRCYNQH-UHFFFAOYSA-N 437.567 4.566 0 50 IJAA CCn1cc(S(=O)(=O)c2ccc(C)cc2C)c(=O)c2cc(F)c(N3CCCCC3)cc21 8596869 YJIWDIASHGBAEC-UHFFFAOYSA-N 442.556 4.600 0 50 IJAA COc1cccc(C[C@@]2(CCC(=O)NC(c3ccccc3)c3ccccc3)CCC(=O)N2)c1 11880415 HJJQQABALSWFNN-MUUNZHRXSA-N 442.559 4.573 0 50 IJAA COc1ccc(CNC2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)cc1 11912730 NJTIXVMLSBUKSI-OAQYLSRUSA-N 443.591 4.945 0 50 IJAA O=C(C1CCC1)N1CCOc2c(cc(-c3cccnc3)cc2OCCc2cccs2)C1 12247736 PAGAKLUKBVCESP-UHFFFAOYSA-N 434.561 4.953 0 50 IJAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 12718787 RVZTWNLQNVKJOA-AREMUKBSSA-N 437.536 4.607 0 50 IJAA CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1 14958190 VYZZCIMXMREIOD-KAYWLYCHSA-N 436.571 4.624 0 50 IJAA COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@H]1c1ccc(SC)cc1 16448496 LXVBGAKAQRIIGQ-HSZRJFAPSA-N 437.565 4.703 0 50 IJAA CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 16475296 FWAUHMBWRHUPGI-UHFFFAOYSA-N 449.576 4.752 0 50 IJAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1OC 19641316 SDIRNXQAYYDAMC-HOTGVXAUSA-N 444.553 4.709 0 50 IJAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCC3)no2)cc1 32593961 BICZXIDXZKUIQT-NRFANRHFSA-N 425.916 4.571 0 50 IJAA COC(=O)c1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 952959 CJNUIIAHDZVNBM-UHFFFAOYSA-N 435.530 4.876 0 50 IJAA CC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(Cc2ccccc2)c1C 1179522 QJGFLFQWZLGHSD-UHFFFAOYSA-N 436.556 4.638 0 50 IJAA aggregator Cc1nn(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1Cl 2809569 BAXZWIMJCDCPRI-UHFFFAOYSA-N 438.319 4.526 0 50 IJAA CCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)nc21 10035032 YPXAVVYWVAJVLT-OAHLLOKOSA-N 433.537 4.711 0 50 IJAA COc1ccc(CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cccn1 11699737 JVNKLTXVWJXWLJ-QHCPKHFHSA-N 447.579 4.822 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C/C(C)=C/c3ccccc3)C2)c(OC)c1 12072410 TUVVABNSDRXQPE-BTZCDPCDSA-N 436.596 4.916 0 50 IJAA COc1cccc(-c2ccccc2NC(=O)C2CCN(CCCn3nc(C)cc3C)CC2)c1 12385646 WMJJSXROFHLGHA-UHFFFAOYSA-N 446.595 4.916 0 50 IJAA CCOc1cc(CN2CCC[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2)ccc1OC 19228912 YFCAYEMZAKJYAS-HSZRJFAPSA-N 444.019 4.534 0 50 IJAA Cc1ccc(CNC(=O)c2c(NC(=O)C[C@H](C)CC(=O)O)sc3c2CC[C@H](C)C3)cc1 19636792 TVOCJKRJVDSXRK-HOTGVXAUSA-N 442.581 4.551 0 50 IJAA Cc1cc(O[C@@H]2CCN(C)C2=O)ccc1NC(=O)c1cc(C)n([C@H](C)c2ccccc2)c1C 225610743 KKBDMYDORLGJBR-KBMIEXCESA-N 445.563 4.884 0 50 IJAA C[C@H]1Oc2ccc(NC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)cc2NC1=O 248032970 QCGUJCVHPGCKND-GFCCVEGCSA-N 442.397 4.816 0 50 IJAA Cc1cc(=O)c(C(=O)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1cccnc1)C2 299761784 ZBKAJPMZNXMOQJ-GOSISDBHSA-N 432.423 4.647 0 50 IJAA O=C(c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)N1CC[C@H](c2ccc(F)cc2)C1 484772305 UORNHLOJCWHEMR-KRWDZBQOSA-N 448.881 4.909 0 50 IJAA C[C@@H]1CN(c2ccc(C(=O)O)cc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 725240871 JAYVLQIYWJYWPO-GOSISDBHSA-N 442.515 4.844 0 50 IJAA O=C(NCC1(c2ccc(Br)cc2)CCOCC1)c1cc(Cl)nc(Cl)c1 751250472 KITKOGFYPMZLED-UHFFFAOYSA-N 444.156 4.629 0 50 IJAA O=C1CC[C@H](N2CCC[C@H](c3ccccc3)C2)CCN1Cc1cc2c(cc1Cl)OCO2 885939058 PLUMTAUHRCZNQQ-FPOVZHCZSA-N 440.971 4.829 0 50 IJAA Cc1cc(F)cc([C@@]2(F)CCN(C(=O)c3sc4ccccc4c3CS(C)(=O)=O)C2)c1 1875391764 VKJVSVIKWXOKIC-JOCHJYFZSA-N 449.544 4.604 0 50 IJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 654329 CBFCVNLCZZLJCL-CYBMUJFWSA-N 427.353 4.809 0 50 IJAA COc1cccc([C@@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC 1149186 ZTHCHULMLBPRSD-IBGZPJMESA-N 442.562 4.614 0 50 IJAA Cc1cc(I)ccc1NC(=O)COc1cccc(C(F)(F)F)c1 1158999 OQSOBKURZWFDEY-UHFFFAOYSA-N 435.183 4.636 0 50 IJAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)N1Cc1ccc2c(c1)OCO2 1446138 NVZBLYSFAATEJH-YADHBBJMSA-N 425.843 4.739 0 50 IJAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3c[nH]nc3-c3cc(C)ccc3C)C2)cc1OC 12306734 CCCBLTHTJWAVIN-HXUWFJFHSA-N 433.552 4.806 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 19638370 SHZSVGVSJGZSHO-IAGOWNOFSA-N 443.521 4.514 0 50 IJAA COc1cc(CN(C(=O)c2cccs2)C2CCCC2)cc(OC)c1OC[C@@H]1CCCO1 20272310 KJCGEOZDGUIBIZ-IBGZPJMESA-N 445.581 4.908 0 50 IJAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2cccc(F)c2)[C@@H]1C(=O)c1ccccc1 100637375 ATKPPXARVSMIPU-LUFNOOMBSA-N 430.475 4.631 0 50 IJAA C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc1 101192044 ATSUDVZNGNZSAA-RQUSPXKASA-N 448.420 4.988 0 50 IJAA COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3cnc4ccccc4n3)C2)cc1OC 225505553 AWDVAGFPDXKCBP-FQEVSTJZSA-N 444.516 4.700 0 50 IJAA CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 231423627 MHILKWIOVBITPF-UHFFFAOYSA-N 449.787 4.556 0 50 IJAA O=C(CCCCCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)Nc1ccc(Cl)cc1Cl 239159559 MIUNNSDNXBZMPS-NISWDEDCSA-N 447.362 4.545 0 50 IJAA CC(C)(C)[C@H](NC(=O)COc1ccc(Br)cc1)c1nc(-c2ccccc2)no1 334162238 LGLCTUGGGOZUCW-GOSISDBHSA-N 444.329 4.782 0 50 IJAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(S(C)(=O)=O)cc2Cl)c1 1875335583 VYNTZCCGGDYLMZ-UHFFFAOYSA-N 449.359 4.949 0 50 IJAA O=S(=O)(Nc1ccc(OCc2cnccn2)cc1)c1ccc2c(c1)oc1ccccc12 2325870047 HQMOFOLMNCILOI-UHFFFAOYSA-N 431.473 4.756 0 50 IJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 653447 UZTVSBAPMAGQJA-UHFFFAOYSA-N 430.529 4.669 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br 1144637 UWBXGVMJRWXCIM-UHFFFAOYSA-N 448.342 4.823 0 50 IJAA aggregator Cc1cc(-n2nc3ccccc3n2)c2oc(SCC(=O)N[C@H](C)c3ccccc3)nc2c1 1148864 KEFWSPCNIRTBPF-MRXNPFEDSA-N 443.532 4.840 0 50 IJAA CC1=C(C(=O)Nc2ccc(C)c(Cl)c2)[C@H](c2ccccc2Br)NC(=O)N1 1188475 MZRZQUILUWSGMT-KRWDZBQOSA-N 434.721 4.678 0 50 IJAA OC1(c2ccc(Br)cc2)CCN(Cc2ccc(F)c(Br)c2)CC1 1229307 NSMUNGHDDAXRJZ-UHFFFAOYSA-N 443.154 4.834 0 50 IJAA O=C(Nc1ncn(Cc2ccccc2F)n1)c1cccc(COc2ccc3c(c2)CCC3)c1 2798694 PJRFWLIRPQAVHG-UHFFFAOYSA-N 442.494 4.786 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc1Cl 11718077 AHWMWLHMYYARMA-HNNXBMFYSA-N 444.988 4.984 0 50 IJAA Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 12075760 VLWZFNKVNVREEZ-JOCHJYFZSA-N 445.563 4.883 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)C(=O)c2ccccc2)C1)Nc1ccc(C(F)(F)F)cc1 12459432 QMOCNCFVKHKZRC-MRXNPFEDSA-N 432.442 4.546 0 50 IJAA CCCN(C[C@H]1CCCO1)C(=O)c1cc(OC)ccc1OC1CCN(C2CCCC2)CC1 12571131 TVPLGWJLAGQTLD-HSZRJFAPSA-N 444.616 4.512 0 50 IJAA COc1ccc([C@H]2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc1OC 16345951 QZUWGDSAAXXRKW-HXUWFJFHSA-N 442.471 4.872 0 50 IJAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 17095452 KNOXIMFGFLWGSV-DLBZAZTESA-N 427.522 4.896 0 50 IJAA O=C(CSCc1ccccc1)Nn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O 19630371 BYURNVOTVVAEKE-UHFFFAOYSA-N 439.587 4.791 0 50 IJAA CCn1ncc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(CC(C)C)cc2)c1C 20603868 VAALDMKZIPOKML-UHFFFAOYSA-N 439.625 4.844 0 50 IJAA Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccc(-c4ccco4)cc3)C2)CC1 55344768 BYRWBRLMQWTWFO-DEOSSOPVSA-N 429.564 4.682 0 50 IJAA Cc1ccccc1-c1cc(C(=O)N(CCN(C)C2CC2)C2CC2)c2cnn(C(C)C)c2n1 170606115 GNCRRNKZOOVPNJ-UHFFFAOYSA-N 431.584 4.686 0 50 IJAA COc1c(NC(=O)c2cc3cc(C)cc(Br)c3o2)cc(Cl)cc1C(N)=O 242339356 ZHCYPOVKSBTBRF-UHFFFAOYSA-N 437.677 4.517 0 50 IJAA CC(=O)N1CC2=C(C1=O)[C@H](c1cc(F)c(F)c(F)c1)c1cn(C(C)C)c3cccc(c13)N2 263586977 AOMMXXROKQJOSY-HXUWFJFHSA-N 439.437 4.840 0 50 IJAA Cn1c(C2CC2)c(NC(=O)Nc2ccccc2OC(F)(F)F)c(=O)n1-c1ccccc1 2325823133 GBKRLTNZHSQBRX-UHFFFAOYSA-N 432.402 4.596 0 50 IJAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CC[C@H](C(C)(C)C)C2 673116 WWLFPTWBEMGULN-ZDUSSCGKSA-N 431.554 4.955 0 50 IJAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 687343 GBGUPNMGIZWUSK-UHFFFAOYSA-N 430.961 4.902 0 50 IJAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@@H](OC(C)=O)c1ccccc1 952475 IFKXCCLVUXZOLS-SFHVURJKSA-N 429.519 4.896 0 50 IJAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2C)c1 1065819 VXTFSZBBXJVAKA-UHFFFAOYSA-N 430.476 4.943 0 50 IJAA O=C(CS[C@H]1CC(=O)N(c2cccc3ccccc23)C1=O)Nc1ccc2ccccc2c1 1209097 UAXNGCRTDXBWSD-QHCPKHFHSA-N 440.524 4.997 0 50 IJAA O=C(CCC1CCN(Cc2ccc([C@H]3CCCCO3)s2)CC1)NCc1cccnc1 11938535 LKHAPOARKWQMDD-JOCHJYFZSA-N 427.614 4.693 0 50 IJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1 12317316 SEYKWYRTAJOLQN-IBGZPJMESA-N 432.499 4.584 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)[C@H](C)c2ccncn2)cc1F 55060819 WUBXYPQMPCAXGY-GOSISDBHSA-N 431.515 4.978 0 50 IJAA COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1 95616580 GCYIGMXOIWJGBU-UHFFFAOYSA-N 448.958 4.958 0 50 IJAA in-vitro C[C@H](c1ccccc1)N1CCC(NC(=O)COc2ccc(Oc3ccccn3)cc2)CC1 170629009 ISPYUJYDSWGXEP-HXUWFJFHSA-N 431.536 4.595 0 50 IJAA COc1ccc(-c2nnc(SCC(=O)c3cscn3)n2CCc2ccccc2)cc1 253433455 XCECSGNLIOLYHK-UHFFFAOYSA-N 436.562 4.628 0 50 IJAA CC(C)(C)NC(=O)Nc1ccc(Cl)c(-c2nc(-c3ccc4c(O)ncnc4c3)no2)c1 1875260340 KLNCOHWEXQEAIT-UHFFFAOYSA-N 438.875 4.626 0 50 IJAA CCOC(=O)[C@@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)[C@@H]1c2ccccc2C2CC1C2 1875347960 ZMIUPBRFTJZCMN-WOYVVOKSSA-N 432.347 4.875 0 50 IJAA O=S(=O)(Nc1cccnc1)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391245 SQHOYERDTMXCTG-UHFFFAOYSA-N 445.426 4.588 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N2CCOCC2)C1 643958 COXZIDIKOPGBHC-MRXNPFEDSA-N 444.572 4.763 0 50 IJAA COc1ccc(C(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c(C)c2C)cc1 719256 OBAABKOWEFCNIG-UHFFFAOYSA-N 445.924 4.756 0 50 IJAA CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 1088872 WNOTUCMXJVXHIX-UHFFFAOYSA-N 429.545 4.987 0 50 IJAA CSc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 1112575 UYVPZKUSRUGGNP-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA O=C(CSc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1 1124789 GECMDDJLWWWLSG-OAQYLSRUSA-N 435.936 4.977 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1F 1140175 BLFOHQQDNFUDBW-UHFFFAOYSA-N 444.553 4.523 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)c4ccccc4)cc3n2)cc1 1216662 XAONZIIQKVFHQN-CQSZACIVSA-N 440.425 4.915 0 50 IJAA COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2[C@@H]1c1ccccc1Cl 8594806 HOHKXBLPPGCBCJ-GOSISDBHSA-N 441.944 4.590 0 50 IJAA CCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 8596231 ILEYLTQBJIYZNM-KRWDZBQOSA-N 442.556 4.538 0 50 IJAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccc3c(c2)OCO3)n1 11666185 HDLRTMWQUILVHH-MHZLTWQESA-N 439.515 4.707 0 50 IJAA CN(C)C(=O)c1ccc(N2CCC(NCC[C@H](c3ccc(F)cc3)c3ccco3)CC2)cc1 12152699 QJRSUDDVJPUSPQ-RUZDIDTESA-N 449.570 4.901 0 50 IJAA C[C@H](Cc1cccnc1)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12441420 JMDGCTDXJJJXIF-LJQANCHMSA-N 442.003 4.836 0 50 IJAA COc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1OC 13124633 JFUSFBAGOHIRKT-FOIQADDNSA-N 431.558 4.763 0 50 IJAA COc1cccc(NC(=O)c2c(NC(=O)C[C@H](C)CC(=O)O)sc3c2CCCCC3)c1 19641298 UVNSXSUCGKIZBY-AWEZNQCLSA-N 444.553 4.717 0 50 IJAA COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3cc(F)ccc3Cl)n2)cc1OC 169754696 OEDAXMBFQDRSBU-INIZCTEOSA-N 431.851 4.524 0 50 IJAA CCO[C@@H](C)c1noc(CN2CCC[C@H]2c2nc(-c3ccccc3C(F)(F)F)c[nH]2)n1 252674233 RVKRKRSPEZAAIH-GUYCJALGSA-N 435.450 4.913 0 50 IJAA CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325729640 DHWIYWKOBOHOMZ-GXDWLZFVSA-N 448.450 4.799 0 50 IJAA COc1cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc(OC)c1OC 830171 WNGCKWWMWLDBDI-UHFFFAOYSA-N 431.444 4.738 0 50 IJAA biogenic COc1ccc(-n2c(=O)c3c(n4c(S)nnc24)-c2ccccc2CC32CCCCC2)cc1 2271996 CPSZXFUEEIQRNB-UHFFFAOYSA-N 444.560 4.603 0 50 IJAA CCc1ccccc1NC(=O)C1CCN(C(=O)N2C[C@H](C)Oc3ccc(Cl)cc32)CC1 8588431 CSUAVPACSYKJNH-INIZCTEOSA-N 441.959 4.960 0 50 IJAA Cc1cc(=O)c(C(=O)N2CCCCC2)c2n1-c1ccccc1S[C@H](c1ccccn1)C2 12152599 FWDGFEFYAUOKBS-QHCPKHFHSA-N 431.561 4.557 0 50 IJAA O=C(CCc1nnc(CCc2c[nH]c3ccccc23)o1)N1CC[C@@H](c2ccccc2Cl)C1 12762148 RMNMGTAYTWSHAI-GOSISDBHSA-N 448.954 4.938 0 50 IJAA COc1cc(NC(=O)CC[C@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)cc(OC)c1 39460896 ZLFABGPEXUKBKS-HQMUEHRGSA-N 426.532 4.987 0 50 IJAA Cc1ncc(CN2CCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)s1 53523443 QEHGSWIJTZUSMK-UHFFFAOYSA-N 431.565 4.846 0 50 IJAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c1 135940499 GCMPOJXQRBLRKU-ICDZXHCJSA-N 442.515 4.672 0 50 IJAA O=C(Nc1ccc2[nH]c(-c3ccccc3Cl)nc2c1)c1ccccc1N1CCOCC1 195742536 INSJHPXTPPHHFS-UHFFFAOYSA-N 432.911 4.972 0 50 IJAA O=C(N[C@H]1CCSc2c(F)cccc21)c1cc(S(=O)(=O)C2CCCC2)ccc1F 225477746 ZENVMSJMIXAZHS-IBGZPJMESA-N 437.533 4.648 0 50 IJAA Oc1nc2cc(Br)cc(-c3nc(-c4cccc(Br)c4)no3)c2[nH]1 904290372 ZNUWFMAKNUODTL-UHFFFAOYSA-N 436.063 4.511 0 50 IJAA O=C(c1cnc2c(cnn2Cc2cccnc2)c1)N1CC[C@H](Sc2cccc(Cl)c2)C1 1875257436 XZGHAQDOSAIARH-NRFANRHFSA-N 449.967 4.535 0 50 IJAA CCN(C(=O)c1cnoc1Cc1ccccc1)[C@H](c1cccnc1)c1ccc2c(c1)CCO2 2325825578 VTLJYKAQBAXVLQ-SANMLTNESA-N 439.515 4.847 0 50 IJAA COc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 1217407 AUVPZSUNRAMHSZ-UHFFFAOYSA-N 435.263 4.865 0 50 IJAA COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3ccc(Oc4ncccn4)cc3)C2)cc1C 12302409 NFTYPUCRQOSTLA-OAQYLSRUSA-N 431.536 4.989 0 50 IJAA CCCN(C[C@@H]1CCCO1)C(=O)c1cc(OC)ccc1OC1CCN(C2CCCC2)CC1 12571124 TVPLGWJLAGQTLD-QHCPKHFHSA-N 444.616 4.512 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)COc3ccc(Cl)cc3)C2)c(C)c1 14960260 POOVDZRDQJPCAI-SFHVURJKSA-N 444.959 4.693 0 50 IJAA COc1ccc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c(C)c1C 14976539 KVIVZUDUPUTTCK-QFIPXVFZSA-N 440.657 4.670 0 50 IJAA Cc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 731946 ALMIETQDAUZPID-UHFFFAOYSA-N 434.561 4.883 0 50 IJAA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 844562 QXKFCVZURABKTG-RUZDIDTESA-N 442.515 4.679 0 50 IJAA COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 1124694 IIWWJEQUZWUFGY-VMSYHEBLSA-N 426.277 4.851 0 50 IJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1 1133679 NCGQDRMACMFGHZ-UHFFFAOYSA-N 436.577 4.924 0 50 IJAA Cc1cccc(CN(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1153309 LOYXEDTURGJPAQ-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c3c(cccc13)CC2 1162691 CUBKFWLVSJIPON-SSEXGKCCSA-N 447.534 4.988 0 50 IJAA Cc1ccc(-n2c(=O)c3c(n4c(S)nnc24)-c2ccccc2CC32CCCCC2)cc1 2272754 UZTNKMPNYZICMT-UHFFFAOYSA-N 428.561 4.902 0 50 IJAA O=S(=O)(NCCSCc1c(F)cccc1Cl)c1cc(Cl)ccc1Cl 2815678 SMWASMFNWWNEDF-UHFFFAOYSA-N 428.765 4.998 0 50 IJAA COc1ccccc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 2840836 LFUFPXNKMDVFRL-UHFFFAOYSA-N 430.504 4.634 0 50 IJAA COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 3252444 MERKMHNWKMNSAA-UHFFFAOYSA-N 429.476 4.817 0 50 IJAA CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc3ccccc3o2)CC1 8904407 GUBSTKSWTNVWHD-UHFFFAOYSA-N 425.916 4.643 0 50 IJAA COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(N3CCCCC3)cc2)cc1OC 11839359 RVXXOIDXDXJKIP-UHFFFAOYSA-N 445.563 4.932 0 50 IJAA CCn1cc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1 12201628 OQCYXKBCSNDGGV-FQEVSTJZSA-N 441.535 4.542 0 50 IJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(I)cc2F)cc1 12381720 WSTDTIDNRWNFHJ-UHFFFAOYSA-N 427.257 4.745 0 50 IJAA CCOc1ccc([C@@H](CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1OC 12412038 SOLHNVOLXPNRDC-OAQYLSRUSA-N 433.504 4.558 0 50 IJAA CN(C)C(=O)CCC(=O)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 14987459 SRJRDZQNQGHHAK-UHFFFAOYSA-N 428.598 4.509 0 50 IJAA CSCC[C@@H](NC(=O)c1cc(COc2ccc(-c3ccccc3)cc2)c(C)o1)C(=O)O 22033913 FUWPEEDMLHOCKZ-OAQYLSRUSA-N 439.533 4.770 0 50 IJAA CC(C)(C)c1ncc(/C=C/C(=O)NCc2cccc(-c3nc(-c4ccncc4)no3)c2)s1 170610170 XFEFTDWVERKGJP-BQYQJAHWSA-N 445.548 4.882 0 50 IJAA Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)[C@H]1CCN(c2ccccc2Cl)C1=O 170624980 QXQSILRRYDSCDE-SFHVURJKSA-N 444.318 4.834 0 50 IJAA Cc1cc(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)cc(C)c1Cl 239235485 WBHQJCHHXFAAQF-KKFDQILXSA-N 447.918 4.734 0 50 IJAA Fc1cccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)c1 263618737 VGIQZMNMEGFZEM-KRWDZBQOSA-N 441.260 4.773 0 50 IJAA COc1ccc(-c2cc(C(=O)N(Cc3cccc(F)c3)c3ccccn3)no2)cc1OC 1775975678 FDUGBCXUBDPDDI-UHFFFAOYSA-N 433.439 4.740 0 50 IJAA Cc1ncsc1-c1ccc(CNC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1 1875359170 WSCUGOWBMWWTBA-UHFFFAOYSA-N 426.542 4.734 0 50 IJAA COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1cccc(F)c1 1157857 UBJYHCGWEIEQSI-UDWIEESQSA-N 431.419 4.706 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2ccc3ccccc3c2)N1 11841629 QYLSOTDJQSCKRJ-NEKDWFFYSA-N 444.550 4.967 0 50 IJAA CCCN1CCC(N2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(OC)c4)cc3)C2)CC1 11933696 CMGGAJCRTYIQHR-HSZRJFAPSA-N 435.612 4.887 0 50 IJAA O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(c2ccccc2)CC1 17096234 SCUTZYFQMDSMHX-UHFFFAOYSA-N 428.923 4.913 0 50 IJAA COc1ccc2c(c1)C1=C([C@H](c3ccc(F)cc3)N3NC=NC3=N1)[C@H](c1ccccc1F)O2 25783919 ANMWZQSRUSFVKA-ZEQRLZLVSA-N 444.441 4.778 0 50 IJAA COc1ccc(CSc2nc(N)c3c(C)c(C)sc3n2)c(Br)c1OC 225512228 LGIZHJSJKGUZMP-UHFFFAOYSA-N 440.388 4.962 0 50 IJAA CCOc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)no2)cc1OCC 263617607 ORQXKZPNGRMBDB-SFHVURJKSA-N 425.460 4.650 0 50 IJAA O=C(NCCCOCC1CC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 919809359 MCKLBALQTBXLLN-UHFFFAOYSA-N 440.341 4.606 0 50 IJAA CO[C@H]1CN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)C[C@H]1Cc1cc(C)no1 1704298754 KCPMAJXYFXUCNH-BEFAXECRSA-N 437.487 4.815 0 50 IJAA CC[C@@H](Cc1ccc(C)cc1)NC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 1875265267 ATFFWNIHJPKPHE-OALUTQOASA-N 431.462 4.542 0 50 IJAA Cc1ccc(Cc2nc(-c3cn(CC4CCCCC4)nn3)nn2C2C[C@H](C)O[C@@H](C)C2)o1 1875348550 VFFSZWNMXHJUAX-ROUUACIJSA-N 438.576 4.738 0 50 IJAA CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 867236 DOFPPPHQFZKYAU-UHFFFAOYSA-N 431.517 4.515 0 50 IJAA CCOC(=O)COc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C(F)(F)F)oc2c1C 1154048 KZLMFMOHLPSPCH-UHFFFAOYSA-N 436.382 4.738 0 50 IJAA COc1ccc(Cl)cc1NC(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1 2855542 LRBIXAYMRBBLHU-UHFFFAOYSA-N 446.763 4.933 0 50 IJAA Cc1ccccc1C(=O)N[C@H](NC(=O)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 3130736 VBAJWPJFFHMTMU-OAHLLOKOSA-N 435.138 4.896 0 50 IJAA COc1ccc2cc(-c3n[nH]cc3CN3CCC[C@H](C(=O)c4cccnc4)C3)ccc2c1 12301991 QHBOQLCFEIREFT-QFIPXVFZSA-N 426.520 4.728 0 50 IJAA CC(C)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 12383088 JQJALPSANQCUJU-UHFFFAOYSA-N 426.513 4.783 0 50 IJAA CCCOc1ccc(N2C(=O)C[C@H](N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 15307372 HBJSJJPYDZPGDI-NRFANRHFSA-N 449.576 4.597 0 50 IJAA CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(=O)Nc2ccc(OC)cc2)cc1 16184127 DUVQYNWHTJRUBM-QGZVFWFLSA-N 434.492 4.752 0 50 IJAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 16393647 SRRLMTKIAIPKIF-UHFFFAOYSA-N 444.019 4.944 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2scc(-c3ccc(C)c(C)c3)c2C(N)=O)[C@@H](C(=O)O)C1 17094923 NNCIMAJJANOBSR-SJORKVTESA-N 426.538 4.517 0 50 IJAA COc1cccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2C)c1OC 328596894 BHUKUYSWHZTYJI-OAQYLSRUSA-N 436.533 4.552 0 50 IJAA COc1cccc(-c2nc(-c3c[nH]c4ccc(OC)cc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1848442938 PJDZCPDWWWPDIF-UHFFFAOYSA-N 443.459 4.876 0 50 IJAA O=C(COc1ccc(C(=O)NCc2ccccc2)cc1)Nc1ccccc1C(F)(F)F 941385 OBBMRPJAWPEWDN-UHFFFAOYSA-N 428.410 4.653 0 50 IJAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 1140374 QVNHFACIROFVSV-MUUNZHRXSA-N 437.495 4.856 0 50 IJAA Cc1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)nc1-c1ccccc1 1144344 MCLOPGXALRGIEX-UHFFFAOYSA-N 435.578 4.569 0 50 IJAA Cc1ccccc1O[C@@H]1C(=O)N(CCc2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 1420958 PSJCOTJBQQQXBW-RPWUZVMVSA-N 435.907 4.951 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc(F)c1 2843418 PYSXSYYNLFFHKH-UHFFFAOYSA-N 444.553 4.523 0 50 IJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 2850603 LCJABLBODOUAEN-GFCCVEGCSA-N 429.731 4.889 0 50 IJAA COc1ccc(C(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 3620692 CWJRJVZDZGJXGS-UHFFFAOYSA-N 445.924 4.756 0 50 IJAA Cc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)c1 8589601 FKNLJKUIVOZAOT-UHFFFAOYSA-N 440.609 4.877 0 50 IJAA COc1cc(C(C)=O)ccc1OCc1cc(C(=O)N(Cc2ccccc2)CC2CCC2)no1 11661054 GLYRUSJRDLVFJU-UHFFFAOYSA-N 448.519 4.907 0 50 IJAA COc1cccc(C[C@H](C2CCN(C(=O)CCC(C)C)CC2)N(C)C(=O)CC(C)C)c1 11871996 NOYVQUUGILXQSO-XMMPIXPASA-N 430.633 4.786 0 50 IJAA CC(C)c1ccc(CN2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 12386570 BZMDCSRRVSLVEA-QHCPKHFHSA-N 434.628 4.546 0 50 IJAA CCOc1ccc(CN(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc1CO 12747428 VMEDEOJSWKIIMZ-JOCHJYFZSA-N 431.020 4.618 0 50 IJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)CC2=CSC3=NCCN23)C1 14949775 BQPDUKADIWETBP-IBGZPJMESA-N 447.560 4.550 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)Cc2ccc(F)cc2)C3)s1 14959078 NHEUSUUYMWQDLX-SFHVURJKSA-N 427.472 4.558 0 50 IJAA C[C@@H](COc1ccccc1)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 15061579 SRNJGFPPQOPKJK-QFIPXVFZSA-N 446.595 4.949 0 50 IJAA Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)C)cc3)N3CCOCC3)no2)cc1 15859650 CJPAWSBOMQPPPV-DEOSSOPVSA-N 433.552 4.577 0 50 IJAA COc1ccc2c(C)nc(N3CCC(C(=O)NCc4cc5ccccc5s4)CC3)nc2c1 20271179 SQUQFMWZVXVQIQ-UHFFFAOYSA-N 446.576 4.694 0 50 IJAA CN(CC[C@@H](Oc1ccc(C(=O)c2nccs2)cc1)c1ccc(Cl)cc1)CC(=O)O 71773469 PFYHOXGTFSSYBE-LJQANCHMSA-N 444.940 4.554 0 50 IJAA in-vitro O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@H](C3)C2 102078979 PSTMEUKIGHGEMJ-DQMAVYJBSA-N 433.474 4.649 0 50 IJAA CC[C@@H](C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21 206547049 PMAMDXBXQJIVJC-UBADJDBSSA-N 444.381 4.777 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1c4c(ccc5ccccc45)[C@H]3[C@H]3C=C[C@@H]31)C2 248327973 BBDWXPQPWRNZJE-DQSVTXOXSA-N 439.559 4.660 0 50 IJAA Cc1cc(-n2c(C)cc(-c3csc([C@@H]4COCCN4C(=O)OC(C)(C)C)n3)c2C)no1 328597087 DIKXHHVFOWJHGY-SFHVURJKSA-N 444.557 4.822 0 50 IJAA O=C(N[C@@H](C(=O)Nc1cc[nH]n1)c1ccccc1)c1ccc(Oc2ccccc2Cl)cc1 1464895106 NVOJBGRJMWLZAT-JOCHJYFZSA-N 446.894 4.965 0 50 IJAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(Br)cc2C)cc1Br 1875324632 GIEVTQPMPYVQGF-UHFFFAOYSA-N 433.165 4.938 0 50 IJAA O=C(CN1CCN(CC2CC2)c2ccccc21)N[C@H](Cc1ccccc1)c1ccccc1 2325863841 YPVYPUDZGLHBSZ-RUZDIDTESA-N 425.576 4.823 0 50 IJAA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1OC)N1NC=NC1=N2 638211 VAIPNOUCMFOSDK-LOSJGSFVSA-N 438.487 4.508 0 50 IJAA COc1cc(NC(=S)NC(=O)c2cccs2)ccc1NC(=O)c1ccccc1Cl 1148835 NDSUZLGZCARNFC-UHFFFAOYSA-N 445.953 4.789 0 50 IJAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc(O)c2)cc1 9289257 QIPLPDPCAJVZAO-QHCPKHFHSA-N 426.476 4.678 0 50 IJAA CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3nc(C)ncc3-c3cccc(C)c3)C2)cc1 11982089 NPQGIFRKYPGBIO-QFIPXVFZSA-N 428.536 4.739 0 50 IJAA CCc1cc(C(=O)NCc2nc(-c3cccc(NC(=O)c4cc(C)oc4C)c3)oc2C)no1 12053174 HHUGYLIPXKRHOY-UHFFFAOYSA-N 448.479 4.593 0 50 IJAA COc1ccccc1C(=O)Nc1ccc(Nc2ccc(-n3nc(C)c(C)c3C)nn2)cc1 13009737 DJIFRMIERTYXNH-UHFFFAOYSA-N 428.496 4.592 0 50 IJAA COc1ccccc1/C=C/CN1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 13596428 VZZRFQKHVRKRIW-MTCRFPMVSA-N 428.523 4.795 0 50 IJAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccoc2)CC1 14972728 ZNPUSBUSIANLLM-MHZLTWQESA-N 433.596 4.647 0 50 IJAA C[C@H](CNC(=O)c1ccoc1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 14973638 UPXWCWYWLFUGEB-LJQANCHMSA-N 429.520 4.657 0 50 IJAA O=C1c2cccc(N3CCN(C[C@H]4CC=CCC4)CC3)c2C(=O)N1c1cccc(Cl)c1 14994167 ZBGBMAKMHOKURG-SFHVURJKSA-N 435.955 4.619 0 50 IJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c(C)c1 15777195 WHJHJNXAPQKBQS-MRXNPFEDSA-N 448.778 4.855 0 50 IJAA O=C(CCCc1cccs1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 19300150 COHQQUZZKGOOEN-UHFFFAOYSA-N 425.516 4.933 0 50 IJAA Cc1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)nnn1-c1ccc(Cl)cc1F 1875260496 PARVUSDTZVHVIM-UHFFFAOYSA-N 442.907 4.505 0 50 IJAA CCCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 1064844 ULWWRMQZZNTGKX-ODXCJYRJSA-N 436.733 4.566 0 50 IJAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2C(F)(F)F)n2ncnc2N1 1077605 ACGNQNRNEGATGU-IBGZPJMESA-N 427.430 4.841 0 50 IJAA CCOc1ccccc1CN1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 11841719 ZQENQSBBOGLIHE-LJQANCHMSA-N 426.988 4.799 0 50 IJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]123 12315455 RYQIVWHYPCDZML-NYDSKATKSA-N 438.984 4.525 0 50 IJAA C[C@H](CNC(=O)c1ccccn1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 12453269 TYASDGUXLKAMCP-OAQYLSRUSA-N 429.564 4.659 0 50 IJAA CC(C)c1cc(C(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)on1 12754397 OEEXIIASPXLACL-GOSISDBHSA-N 437.506 4.844 0 50 IJAA CCC(=O)N1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 13946299 HFRKNNWDHJFABE-UHFFFAOYSA-N 444.019 4.944 0 50 IJAA O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100724596 DGYIORVYEFFGSJ-PWRODBHTSA-N 438.405 4.757 0 50 IJAA COCCN(Cc1cccs1)C(=O)c1cccnc1Oc1ccccc1Br 1875265513 UYNYZHARNUHIKJ-UHFFFAOYSA-N 447.354 4.987 0 50 IJAA CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 865661 AJWKUUPOJWIAIL-NWDGAFQWSA-N 445.283 4.834 0 50 IJAA O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1)Nc1ccccc1 1185013 IWALEELEVHRRFY-OAQYLSRUSA-N 449.963 4.871 0 50 IJAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1[C@@H](C)Oc1ccccc1 2841916 VRLJIZVEWQYBAY-OAHLLOKOSA-N 428.583 4.891 0 50 IJAA CC(C)Cc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)n[nH]1 11817586 ORWZITXVNSSBCI-UHFFFAOYSA-N 440.979 4.548 0 50 IJAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCc2ccc3c(c2)OCO3)cc1 12701645 XRJMEOJEVJIKGD-OAQYLSRUSA-N 431.536 4.672 0 50 IJAA COc1ccc(Br)cc1CN1CCN(C(=O)c2cccc3ccccc23)CC1 13893259 YFALUSITGNGNAA-UHFFFAOYSA-N 439.353 4.569 0 50 IJAA Cc1c(Cl)cccc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 18172691 WYGMGTPJGPRSBF-LWYUSKRHSA-N 449.780 4.937 0 50 IJAA CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]2C1 100830076 GJCSTILUVXXYAX-IRXDYDNUSA-N 428.410 4.803 0 50 IJAA O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccccc5Cl)[C@H]43)[C@H]2C(=O)N1c1ccc2ccccc2c1 245257004 VOBRPUMLTGDMEW-JJKZNBGVSA-N 442.902 4.668 0 50 IJAA CCN(Cc1ccncc1)C(=O)c1ccccc1CC1CCN(C(=O)OC(C)(C)C)CC1 328595303 QSZCNQFZVQPIEV-UHFFFAOYSA-N 437.584 4.934 0 50 IJAA C[C@]12Cc3cnc4c5cccnc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 334162483 VDSIEYXGIAUGSQ-KDHUCEPUSA-N 430.596 4.986 0 50 IJAA Cc1cc(C)nc(-n2nccc2NC(=O)c2ccc(-c3ccc(OC(F)F)cc3)s2)n1 433584827 JVAYRAMFYJCIIG-UHFFFAOYSA-N 441.463 4.861 0 50 IJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@]4(C)[C@@H](C[C@@H](C)[C@H]4C(C)=O)[C@H]3CC[C@@H]2C1 1772492835 MUKWHGGWGASXHY-RFUSFMDESA-N 432.601 4.954 0 50 IJAA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 831034 UNFGSGOKEJSXNZ-UHFFFAOYSA-N 432.134 4.898 0 50 IJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)o2)cc1 1130167 BKAPCJVPUYXSET-UHFFFAOYSA-N 434.315 4.547 0 50 IJAA O=C(Nc1nccc(-c2ccco2)n1)c1ccc(COc2ccccc2Br)o1 2790083 CQSCVXXIDBYGNS-UHFFFAOYSA-N 440.253 4.923 0 50 IJAA CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1Cl)Nc1ccccc1-2 2978309 ONDRQHUOBZNJHU-GOSISDBHSA-N 430.917 4.824 0 50 IJAA C[C@H](COC(=O)CC1(CC(=O)OC[C@@H](C)CC(C)(C)C)COCOC1)CC(C)(C)C 5919469 XLFKJKRMMQTTIN-OALUTQOASA-N 428.610 4.988 0 50 IJAA CCN1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 9426146 APSDERUTUUDKEX-UHFFFAOYSA-N 438.369 4.997 0 50 IJAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C2CCN(Cc3cccnc3)CC2)C1 11821024 GTQPSQQYDXYJFH-ISBBRVAOSA-N 447.623 4.795 0 50 IJAA CC(=O)c1ccc(OCC(=O)N2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)cc1 11881754 VQDULFLXZCUDAE-LJQANCHMSA-N 449.938 4.785 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3csc(C(C)=O)c3)C2)cc1Cl 12028689 YHWSHZYRZXYUIW-HNNXBMFYSA-N 448.972 4.884 0 50 IJAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3ccc(F)cc3)CCC(=O)N2)c2ccccc12 14883267 KXNWAHZWKHPCSR-MHZLTWQESA-N 448.538 4.618 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(F)cc3Cl)CC2)c1 15065569 VGXZHYAPXWTSQI-UHFFFAOYSA-N 446.950 4.767 0 50 IJAA COc1ccc(-c2noc([C@H](NC(=O)c3cc(-c4ccc(OC)cc4)on3)C(C)C)n2)cc1 227156515 VJCGDJIBBNCHDX-OAQYLSRUSA-N 448.479 4.536 0 50 IJAA O=C(Oc1cccc2ccccc12)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 238997276 ADCXVHABALUTMP-QDXIBXLOSA-N 435.479 4.617 0 50 IJAA CC(C)c1ccc([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 245294784 AFJANWBPFDEJLC-YRKFHGTDSA-N 446.584 4.533 0 50 IJAA CC(C)[C@@H](CNC(=O)N=c1cc(C2CCOCC2)o[nH]1)Cc1ccc(Cl)cc1Cl 1875320738 WPIBEIWLUZTCND-MRXNPFEDSA-N 440.371 4.934 0 50 IJAA CSc1ccc(-c2nc(-c3cc(F)c4[nH]nnc4c3)n([C@@H]3CCCSC3)n2)cc1 1875349082 MBWLNTDTPSAMRM-CQSZACIVSA-N 426.546 4.813 0 50 IJAA C[C@H]1CN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CC3)CC[S@@](=O)C1 2325746651 IWKZYPOIISEIPZ-VARBJTBZSA-N 430.573 4.562 0 50 IJAA Brc1cccc2c1CCN(c1nc3ccccc3c(=NCc3ccccc3)[nH]1)C2 2325866401 JSFIEAUWEFAXOL-UHFFFAOYSA-N 445.364 4.989 0 50 IJAA CC(C)OC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 942583 UZBKWSHSMYMAMU-UHFFFAOYSA-N 433.254 4.678 0 50 IJAA biogenic CCOC(=O)[C@]1(C)C(Br)=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccccc1 2199193 OPCGRJGNCWNSTG-FQEVSTJZSA-N 449.732 4.727 0 50 IJAA CCOC(=O)c1ccc(NC(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1 2854582 PZQQCUJXVIVXQS-UHFFFAOYSA-N 443.301 4.515 0 50 IJAA COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 9439642 SYSCUWDGVHGVKG-UHFFFAOYSA-N 443.547 4.527 0 50 IJAA Cc1nc(N2CCC(C(=O)NC[C@H](C)c3ccccc3)CC2)nc2cc3c(cc12)CCC3 11789062 UYFNDMKAAOVNRF-SFHVURJKSA-N 428.580 4.563 0 50 IJAA COc1ccc(NC(=O)CCC2CCN(C/C=C/c3ccc(F)cc3)CC2)c(OC)c1 11878673 IVYCPPJSUQDQRU-ONEGZZNKSA-N 426.532 4.987 0 50 IJAA O=c1c(-c2ccncc2)cc2c(n1C/C=C/c1ccccc1)CCN(Cc1ccc(O)cc1)C2 14741398 SOARQROCUBIEFO-QPJJXVBHSA-N 449.554 4.888 0 50 IJAA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1 19841554 KCRRQTPQRQKVGW-IBGZPJMESA-N 433.518 4.794 0 50 IJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 239296771 DGYIORVYEFFGSJ-QHAWAJNXSA-N 438.405 4.757 0 50 IJAA O=C(Nc1cc(CSCCOC(=O)[C@@H]2[C@H]3CCCC[C@H]32)ccn1)[C@@H]1[C@H]2CCCC[C@H]21 252511009 CWTWWERCSQEVOB-YKPWNLHMSA-N 428.598 4.669 0 50 IJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN[C@H](c4ccccc4Cl)C3)ccc21 801405835 DFVDLEZCJPHYNA-BJKOFHAPSA-N 446.934 4.581 0 50 IJAA CCOCn1nc(C)c(C[C@@H](C)C(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c1C 1441608534 AJBWSDCRYZRAAJ-LJQANCHMSA-N 426.605 4.543 0 50 IJAA CCOC(=O)N1CCC[C@@H]([C@@H](C)NC(=O)NCc2cccc(Oc3ccccc3F)c2)C1 1469837125 AOYBIYXVKMOPRR-IEBWSBKVSA-N 443.519 4.674 0 50 IJAA CCc1ccc([C@@H](O)CN(Cc2ccccc2)C(=O)c2ccc3c(c2)CCC(=O)N3C)cc1 1875262659 MVPWPEVJDDULGU-SANMLTNESA-N 442.559 4.534 0 50 IJAA CN(Cc1ccccc1NC(=O)N[C@@H]1C[C@H]1c1ccco1)C(=O)c1cc2ccccc2o1 1875333866 ODPUIWMGWBMYGO-UYAOXDASSA-N 429.476 4.976 0 50 IJAA COc1nc(N(C)C[C@@H]2CCCCN2C(=O)CC2CCC(C(C)(C)C)CC2)nc(C)c1F 1875338314 SXKPMZMQDGZZLQ-MHJFOBGBSA-N 448.627 4.993 0 50 IJAA Cc1cccc(C2(O)CCN(C(=O)c3ccc(CN4CCc5ccccc54)cc3)CC2)c1C 2325736899 UDVFOBHHEUXDPH-UHFFFAOYSA-N 440.587 4.990 0 50 IJAA COc1ccc(C(=O)c2cc(C(=O)c3ccccc3)c3c4ccccc4ncn23)cc1OC 633238 MNCIHYSDYNCJRW-UHFFFAOYSA-N 436.467 4.967 0 50 IJAA CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(OC)c2)cc1 1112159 ICAOCGZYUFQWMF-UHFFFAOYSA-N 441.487 4.977 0 50 IJAA Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CSC(C)(C)C4)cc1 1832801 YNHYAMZHXCQELF-UHFFFAOYSA-N 430.624 4.881 0 50 IJAA aggregator Cc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3)n2C)cc1 2846498 VHSGFQRKCUFFFF-UHFFFAOYSA-N 433.002 4.941 0 50 IJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)CCc2ccccn2)CC1 11821520 HNBIHOGZTNEYBU-UHFFFAOYSA-N 447.510 4.823 0 50 IJAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N[C@@H]1CCCc2c1cnn2-c1ccccc1F 12112332 JJKBZIZEXKFKKN-HSZRJFAPSA-N 443.526 4.550 0 50 IJAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3C(F)(F)F)N3CCC[C@@]23C1=O 12588195 MBGLSEPVUNWSDS-NYDSKATKSA-N 430.470 4.652 0 50 IJAA O[C@@]1(c2ccc(-c3ccccc3)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCO2 13765429 GCZBIQCMXLAJEH-HHHXNRCGSA-N 427.524 4.733 0 50 IJAA Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1F 19633196 CQPPCSDSRBBSBM-UHFFFAOYSA-N 441.315 4.571 0 50 IJAA CN(Cc1ccccc1)c1nc(-c2ccccc2)ccc1C(=O)N1CCCC[C@H]1CCO 19939860 XZOJUVZBWJJBPC-QHCPKHFHSA-N 429.564 4.762 0 50 IJAA Cc1sc(-n2c(C)ccc2C)c(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c1C 170597528 FZMUHPDAUGNJOT-MRXNPFEDSA-N 430.595 4.667 0 50 IJAA CCOc1cc(/C=C/c2nc3sc(Br)cc3c(=O)[nH]2)cc(Cl)c1OC 170605427 VLSCSAUJMUVKSC-SNAWJCMRSA-N 441.734 4.978 0 50 IJAA O=C(Nc1cccc2ccccc12)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239439979 ZZTIUBVCIBVSPX-QDXIBXLOSA-N 434.495 4.650 0 50 IJAA CCO[C@H](C)c1nc(-c2nc([C@H](OC)C3CC3)nn2-c2cc(C)ccc2OC)cs1 2325839805 FVLPTFCLHOAOQP-AUUYWEPGSA-N 428.558 4.903 0 50 IJAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 1114803 JNTWCQSRFYMASJ-UHFFFAOYSA-N 437.005 4.600 0 50 IJAA Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(C)c2cc1C 1129055 OYSQVNQUXRFYMJ-UHFFFAOYSA-N 441.534 4.868 0 50 IJAA COC(=O)c1sc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)nc1C 2867469 CVWSARFAUYNEOZ-UHFFFAOYSA-N 438.896 4.754 0 50 IJAA Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3C(=O)CCCc3ccccc3)cc2)n1 12438127 LKPXJHSWCJUGNL-VWLOTQADSA-N 444.579 4.832 0 50 IJAA CC(C)Oc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCc2c[nH]c3ccccc23)cc1 14999159 XLRCJTGNMAOWMD-VWLOTQADSA-N 445.607 4.916 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3c(C)noc3C)C2)cc1Cl 15071754 OVTBFJUKKLAAFQ-KRWDZBQOSA-N 447.963 4.544 0 50 IJAA COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c1 25783775 NUBVZFVZMMLZCC-ZEQRLZLVSA-N 426.451 4.639 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101286145 PKTRNCNBVFJKMK-CPLUKWAASA-N 443.330 4.582 0 50 IJAA Cc1cccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H]3C[C@@H]3c3ccc4c(c3)OCCO4)[nH]2)c1 461061684 OGZXEZHNOREKPU-SJBKTWHCSA-N 429.520 4.624 0 50 IJAA Cc1cc(C)n(-c2ccc(CC(=O)NCc3ccc(-c4ccc5c(c4)CCO5)cc3)cc2)n1 1875335334 CNDMMVSFHXGJHA-UHFFFAOYSA-N 437.543 4.950 0 50 IJAA Cn1c(=O)ccc2c(NC(=O)N[C@@H]3c4cccc(Br)c4CC3(C)C)cccc21 1875341295 NWPOVDDTMMZLOI-HXUWFJFHSA-N 440.341 4.746 0 50 IJAA O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 866911 QWEBPXLVJBQLNB-JQWIXIFHSA-N 430.839 4.781 0 50 IJAA C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 1073032 CPLUWDCDXQERKX-MRXNPFEDSA-N 428.941 4.656 0 50 IJAA CCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 1078396 YLQKQUGHDADBKJ-UHFFFAOYSA-N 428.941 4.980 0 50 IJAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccccc1 2382574 UHYCVEDLXBEKPC-XMMPIXPASA-N 428.488 4.749 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2csc(C(C)=O)c2)CC1 11839674 OEHPKZAENPXZIK-UHFFFAOYSA-N 427.566 4.759 0 50 IJAA CC[C@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1cc(Cl)ccc1Cl 12418861 NOYUUWBZZJNSBH-SFHVURJKSA-N 427.353 4.550 0 50 IJAA CCOc1cccc(C(=O)Nc2nnc(COc3ccc(Br)cc3)s2)c1 13571330 WSYWEWVRKAYLFU-UHFFFAOYSA-N 434.315 4.531 0 50 IJAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 19537426 IJYVUVHJUZPRSD-UHFFFAOYSA-N 442.485 4.920 0 50 IJAA CN1CCN(c2ccc(Nc3nc(Oc4cccc(N)c4)c4sccc4n3)cc2)CC1 220991028 WJNHDWYVKAPANE-UHFFFAOYSA-N 432.553 4.561 0 50 IJAA CC[C@H](C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 226576049 BHKYXJZGXBVITE-VZJVUDMVSA-N 445.283 4.834 0 50 IJAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ncn(-c2ccc(OC(F)F)cc2)n1 261490689 XNRFMRGVTMQLLH-UHFFFAOYSA-N 432.736 4.793 0 50 IJAA CC(=O)c1sc2nc(C)c3c(c2c1N)C[C@](C)(O)[C@H](C(C)=O)[C@H]3c1ccc(Cl)cc1 1857795521 VJSOMEHUZWCSLQ-GWJPWWOOSA-N 442.968 4.687 0 50 IJAA Fc1cccc(-c2n[nH]cc2CNCc2ncc(-c3cccc(Br)c3)[nH]2)c1 1875357258 YRMOTIOVFMGSMN-UHFFFAOYSA-N 426.293 4.658 0 50 IJAA C[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1nc(C2CCCC2)no1 2325737876 UTJZCUBPQWCVSY-ZDUSSCGKSA-N 425.510 4.718 0 50 IJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccc4O)cc3N2)cc1 866107 XKZBOHYKZZVXLD-BEFAXECRSA-N 446.429 4.818 0 50 IJAA C[C@H]1C[C@H](C)CCN1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 999550 IGRYFWZVAXSJIS-KGLIPLIRSA-N 428.458 4.774 0 50 IJAA CCOc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2OCC)cc(C(=O)O)c1 1062743 XQVIFJQNWLGTAR-UHFFFAOYSA-N 448.475 4.687 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1F 1119294 IVWMEOXXOQSWFU-UHFFFAOYSA-N 448.903 4.676 0 50 IJAA Cc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1172376 BZDIUBRVOZEVEN-UHFFFAOYSA-N 436.577 4.630 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1Br 1236597 PHGUUINIZJQPIP-UHFFFAOYSA-N 431.311 4.502 0 50 IJAA Cc1nn(-c2ccccc2)c(OC(=O)CC2CCCCC2)c1S(=O)(=O)c1ccccc1 2847273 FYJDXXBGZKYWHB-UHFFFAOYSA-N 438.549 4.889 0 50 IJAA CCOC(=O)COc1ccccc1[C@H]1CC(c2cccs2)=NN1C(=O)c1cccs1 9171264 CFJCHPSXLSPHLW-QGZVFWFLSA-N 440.546 4.743 0 50 IJAA CCCCN(C)Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1 11783636 QCPFRLVNDFPIRR-HSZRJFAPSA-N 437.971 4.780 0 50 IJAA CC(C)C(=O)Nc1cc(CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCCC2)c1 14993788 YTQMKWBKHDWXJY-UHFFFAOYSA-N 447.501 4.826 0 50 IJAA COCc1ccc(CN2CCOc3ccc([C@@H](O)c4c(F)cccc4Cl)cc3C2)o1 14997603 OYQQKFNORHDOPV-HSZRJFAPSA-N 431.891 4.695 0 50 IJAA COc1cccc(NC(=O)c2c(F)c(F)c(F)c(C(=O)Nc3cccc(OC)c3)c2F)c1 16309701 JKGQWUFHKRIMOI-UHFFFAOYSA-N 448.372 4.765 0 50 IJAA O=C(c1cc2ccccc2cc1O)N1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1 225408146 CEXAIWDPBMJCHU-JIPXPUAJSA-N 439.515 4.713 0 50 IJAA O=C(c1ccc(Cl)c(Cl)c1)N(CCn1ccnc1)c1ccc(Br)cn1 328589824 BACSGYLVKVIOEC-UHFFFAOYSA-N 440.128 4.694 0 50 IJAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)cc2)CC1 1875323021 SFYIGSXSZDPEFA-UHFFFAOYSA-N 430.614 4.727 0 50 IJAA Cc1nc2sc3c(c2c2nc(-c4ccc(Br)cc4)nn12)CC(C)(C)OC3 1057391 JOOMOBNONBKZRJ-UHFFFAOYSA-N 429.343 4.928 0 50 IJAA CC1=C(C(=O)Nc2ccc(C)c(Cl)c2)[C@@H](c2ccccc2Br)NC(=O)N1 1188478 MZRZQUILUWSGMT-QGZVFWFLSA-N 434.721 4.678 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1 2851151 KBLMWTZJJIPVTO-UHFFFAOYSA-N 442.151 4.705 0 50 IJAA O=C(NCc1ccccc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 4551986 HSUCBHRRAMLMBH-RCCKNPSSSA-N 435.321 4.536 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1)c1cccc(F)c1 11664119 BGUZDBAHHHZLJR-UHFFFAOYSA-N 444.514 4.502 0 50 IJAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3cccc4cnccc34)C2)cc(OC)c1 12303477 MCAKUYFHWAWURY-LJQANCHMSA-N 433.552 4.883 0 50 IJAA CCCn1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 15073942 LJZTWGUFBHESBC-HSZRJFAPSA-N 433.556 4.782 0 50 IJAA CC(=O)c1cc(S(=O)(=O)Nc2onc(C3CCCCC3)c2C)ccc1Br 225394694 DYUYMCWZVGOIIS-UHFFFAOYSA-N 441.347 4.797 0 50 IJAA O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOC[C@@H]1C[C@H](O)c1ccccc1 763731741 XHOYFJAVLGRGAT-HOFKKMOUSA-N 440.543 4.654 0 50 IJAA O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOC[C@H]1C[C@H](O)c1ccccc1 763731792 XHOYFJAVLGRGAT-KCWPFWIISA-N 440.543 4.654 0 50 IJAA COc1ccc(-c2csc(NC(=O)c3cc(Nc4ccccc4)ncn3)n2)c(OC)c1 1875257721 UONQANFJKDSWSF-UHFFFAOYSA-N 433.493 4.613 0 50 IJAA CC[C@@H](CC1CCCCC1)C(=O)N1CCCC[C@]2(CCN(c3cc(O)nc(C)n3)C2)C1 1875336606 HVRDLSRYXOBSQW-SQJMNOBHSA-N 428.621 4.696 0 50 IJAA C[C@@H](CC(=O)N1Cc2cc(F)ccc2C[C@@H]1C)CC(=O)N1Cc2cc(F)ccc2C[C@H]1C 2325747738 CVQNDRDNVNBCKF-NNZMDNLPSA-N 440.534 4.628 0 50 IJAA Cc1cc(C(=O)N2C[C@@H](F)C[C@@H]2C(N)=O)ccc1N[C@@H](C)c1cc(Cl)ccc1Cl 2325793817 IPJWERXGSTXNTJ-VRHCTWJESA-N 438.330 4.513 0 50 IJAA CSc1nnc2c(n1)O[C@@H](c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2 683332 SGWNLMWHEXWZBX-INIZCTEOSA-N 449.355 4.529 0 50 IJAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)c1 1067928 NZQXGXFNKLOBNJ-UHFFFAOYSA-N 435.553 4.919 0 50 IJAA O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(F)cc1 1096576 NIBAGCCDVVVRCI-QFIPXVFZSA-N 447.491 4.894 0 50 IJAA Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 1413809 ZFPDTACDXPYGHB-UHFFFAOYSA-N 436.558 4.993 0 50 IJAA O=C(NCc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 8400463 QEHUTJISNCCAGU-WBVHZDCISA-N 435.837 4.522 0 50 IJAA COCc1ccc(C(=O)N2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC)C2)o1 12040829 UZGHSEXSGMJFMW-UHFFFAOYSA-N 427.884 4.790 0 50 IJAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1scc2c1CCCC2 12373026 MOOWLLXSLLCESW-UHFFFAOYSA-N 444.616 4.767 0 50 IJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)c(O)cc2Cl)CC1 12507420 FXODFKSCTMISKJ-UHFFFAOYSA-N 447.959 4.669 0 50 IJAA Cc1noc(C)c1CC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12746313 IQOMYIXLGPDQTN-HXUWFJFHSA-N 435.499 4.517 0 50 IJAA O=C(Nc1ccccc1)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCCC2 17102462 AZBIFZWXRDSIOE-IAGOWNOFSA-N 438.549 4.875 0 50 IJAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCCCC2 19645121 UASDFTWFYUAHPZ-DLBZAZTESA-N 446.613 4.909 0 50 IJAA O=C(NCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)OCc1ccccc1 71769514 BMIRFSPDQLNCDH-UHFFFAOYSA-N 443.588 4.897 0 50 IJAA Cc1ccc2c(CSc3nnc(-c4ccncc4)n3CC(F)(F)F)ccc(O)c2n1 170613012 AXFZYHSUOBIDGA-UHFFFAOYSA-N 431.443 4.757 0 50 IJAA O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239046596 FSYWRCOZSBSWLZ-SGEJCHJDSA-N 434.495 4.650 0 50 IJAA Cc1cc(OC[C@H](O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)c(C(C)C)cc1Cl 917641003 VBQLZDFAXQVSTD-CQSZACIVSA-N 444.881 4.665 0 50 IJAA O=C(CSc1nnc(-c2ccc3ccccc3c2)o1)N1CC=C(c2cncc(F)c2)CC1 1875258157 HHYBUGOJQQWXDA-UHFFFAOYSA-N 446.507 4.832 0 50 IJAA O=C(NC[C@@H]1CCCC[C@@H]1OCC(F)(F)F)NC[C@@H]1CCCC[C@@H]1OCC(F)(F)F 2325735521 AFNVMMIJACPQBR-VGWMRTNUSA-N 448.448 4.561 0 50 IJAA O=C(N[C@@H]1CCCC[C@H]1CNC(=O)[C@H](F)CC1CCCCC1)c1cc2c(o1)CCCC2 2325824949 WVFFPIUWDFDYNM-PWRODBHTSA-N 432.580 4.872 0 50 IJAA CCOC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)C(=O)Oc2ccccc2[C@@H]1c1ccccc1 1158457 XDNIGSIBLAUGCL-OZXSUGGESA-N 432.447 4.699 0 50 IJAA Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 2963896 XCDDESXMGPMCON-LQDNNDEMSA-N 444.328 4.898 0 50 IJAA biogenic Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(C)c3ccc(Br)cc32)ccc1O 8431624 RZBNTWCMPCLIHW-UHFFFAOYSA-N 438.321 4.788 0 50 IJAA O=C(c1cccc(Cl)c1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 12247170 BITYSULPGDZPMP-FQEVSTJZSA-N 436.939 4.993 0 50 IJAA C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1 12883585 SHRUWSOWOQEZTE-KDURUIRLSA-N 442.625 4.581 0 50 IJAA CCOC(=O)COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1 13016290 OODONPGTRDYUNN-HSZRJFAPSA-N 428.488 4.620 0 50 IJAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@H](CNC(=O)[C@@H]2CCCN(C)C2)C4)s1 14991009 IRTIBLFLQOHNHL-UXHICEINSA-N 448.588 4.532 0 50 IJAA Cc1cc(C)c2nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc(C)c2c1 17123640 ZOTUVVXACAJXFJ-UHFFFAOYSA-N 443.536 4.551 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC(C(=O)OCC)CC1 19645054 QQWBNTRRUUQNDW-UHFFFAOYSA-N 446.594 4.564 0 50 IJAA O=C(Oc1ccccc1)N1CCCN(C(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2Cl)CC1 170624916 RIJQGLZELKUMSE-QZTJIDSGSA-N 433.335 4.830 0 50 IJAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 245310788 KRQORUMZGUNJPE-XPWALMASSA-N 432.907 4.954 0 50 IJAA CC(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 1772492553 GOTRLJPSIPRJIY-LJQANCHMSA-N 429.513 4.517 0 50 IJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCc2cccc(-c3nccs3)c2)CC1 1775942373 FXARYHGEAHXNRE-KESTWPANSA-N 445.588 4.889 0 50 IJAA O=C(NC1CCCCC1)[C@H](c1ccccn1)N(Cc1ccccc1)C(=O)c1ccccc1 1875362549 JRLPLSBDKMAGHN-VWLOTQADSA-N 427.548 4.914 0 50 IJAA CCc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1163806 MDEQBDHUFZNZMQ-UHFFFAOYSA-N 442.968 4.732 0 50 IJAA CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc2c1CCCC2 2785348 GNGJWIUHLGNSDJ-UHFFFAOYSA-N 433.427 4.514 0 50 IJAA COc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCc2ccccc2)cc1 8606548 FIEALEDMLKAOHI-VWLOTQADSA-N 425.488 4.579 0 50 IJAA CN(Cc1ccc(F)cc1)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 11954998 GLBNROJRDYLCCG-UHFFFAOYSA-N 427.907 4.923 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2cccc(N(C)C)c2)CC1 12306421 AIZKKHRXLGCMRQ-UHFFFAOYSA-N 437.628 4.772 0 50 IJAA O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCCC1 16425092 WFJITESFFCMCCT-UHFFFAOYSA-N 433.371 4.557 0 50 IJAA O=C(c1nc2sccn2c1CN1CC[C@H](c2ccccc2Cl)C1)N1CCCCC1 19838627 SBRZOABCDOZADF-INIZCTEOSA-N 428.989 4.665 0 50 IJAA CCOc1ccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)cc1 21795360 XZCVTKWAEYDUDE-UHFFFAOYSA-N 446.555 4.590 0 50 IJAA CCC(CC)(CC(=O)Nc1ccc(N2CCC(OC)CC2)c(C(F)(F)F)c1)C(=O)O 170620872 GPDMIJAJQRBBDT-UHFFFAOYSA-N 430.467 4.540 0 50 IJAA CCCCCCN[C@H]1C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)[C@@H](C)O 257355474 AWUSVAILGQPYTL-GGSGTRPYSA-N 433.677 4.570 0 50 IJAA OCC1(c2ccccc2)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)CC1 431489488 YYRRGUDPOPXDAG-UHFFFAOYSA-N 442.588 4.773 0 50 IJAA O=C(O)[C@@H]1CS[C@@H](c2ccc(O)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240848 IIQPJESQDNAUND-GOTSBHOMSA-N 447.512 4.842 0 50 IJAA Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1cnn(-c2ccncc2)c1 1875253378 MAOURKLFFUZONO-UHFFFAOYSA-N 434.297 4.653 0 50 IJAA COc1cc(C)cc2c(C)c([C@@H](C)NC(=O)C3CCC(OC[C@@H]4CCCO4)CC3)oc12 1875391783 ORUAJQRGRHGBEM-OAHAVBBTSA-N 429.557 4.990 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(Cl)cc2C)cc1 654961 OSCGZGACAGPJJG-UHFFFAOYSA-N 434.989 4.555 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(C)=O)C(Cl)(Cl)Cl 1107914 PLWPBDAXDVSMFY-INIZCTEOSA-N 435.760 4.836 0 50 IJAA O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cc(Br)ccc1Cl 1135114 MIKPHHFWUNFSSQ-UHFFFAOYSA-N 438.778 4.830 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1OC 1413876 YLSZPRPGVRCMIQ-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1)NCc1ccccc1F 11839012 NXVCNBBENCWVON-LJQANCHMSA-N 435.543 4.575 0 50 IJAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CCC(=O)N(Cc2ccccc2F)C1 12091213 CWPKKKBIGWWQCX-XMMPIXPASA-N 444.550 4.903 0 50 IJAA COc1ccc(CC(=O)N(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cc1 12223759 PQCYIQFGBFMMNV-NRFANRHFSA-N 448.529 4.670 0 50 IJAA CC(C)c1ccc(CN2CCC[C@]3(CCN(C(=O)c4cc(C(F)(F)F)n[nH]4)C3)C2)cc1 12433559 VTQUWPHCXJAEEY-QFIPXVFZSA-N 434.506 4.680 0 50 IJAA COCc1ccc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)o1 12588752 CMKOERGYWDEYDP-DEOSSOPVSA-N 426.601 4.628 0 50 IJAA Cc1nc(NCc2ccc3nsnc3c2)sc1-c1ccn(-c2ccc3c(c2)OCO3)n1 14985056 CQHIZQJDHUSPGS-UHFFFAOYSA-N 448.533 4.650 0 50 IJAA COc1ccc(CNc2nc(C)c(-c3ccn(-c4ccccc4)n3)s2)c(OC)c1OC 14986132 OKCIPNSSVXYVOF-UHFFFAOYSA-N 436.537 4.942 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(N)=O)[C@H](C(=O)O)C1 17094948 YQNYWMKSKJFNQS-IAGOWNOFSA-N 426.538 4.517 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 19643603 KYMHDGJYIQGKJF-SJORKVTESA-N 445.537 4.738 0 50 IJAA CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1 20608157 IFGNDOBCZGZKGY-UHFFFAOYSA-N 437.540 4.895 0 50 IJAA COc1ccc(OC)c([C@@H]2C[C@@H]2C(=O)N[C@H](c2ccccc2)c2nc3ccccc3n2C)c1 472463625 FSPCBCCVSPHALH-QYXIYQDXSA-N 441.531 4.600 0 50 IJAA C=CC(=O)N1CCCc2cc(C(=O)Nc3cc(-c4ccccc4C(F)(F)F)[nH]n3)ccc21 1875371776 LTTYRSQZQZFANB-UHFFFAOYSA-N 440.425 4.813 0 50 IJAA NC(=O)c1c(C2CCCCC2)csc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 2325690784 MBMLRYHETUQLLU-UHFFFAOYSA-N 448.972 4.891 0 50 IJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 702225 WWJGPUFDNNQPIM-ZDUSSCGKSA-N 427.353 4.809 0 50 IJAA COc1ccc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c(OC)c1 827043 VFIZMRQOOLAMPC-UHFFFAOYSA-N 448.426 4.746 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)cc1Cl 2993327 HJMSYAJNTXLKLW-UHFFFAOYSA-N 441.336 4.694 0 50 IJAA COc1ccc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2CC(C)C)cc1 11782916 LFUXJXUUHKOREW-UHFFFAOYSA-N 444.988 4.818 0 50 IJAA O=C(c1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1 12593845 APLHOBAHTNGUMA-MRXNPFEDSA-N 429.394 4.547 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[C@H](C)CC(=O)O)c2C(=O)NC2CC2)C1 17099174 BCSRAGDDMONZKN-UONOGXRCSA-N 434.602 4.621 0 50 IJAA COCCN(C/C=C/c1ccc(OC)cc1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 20449341 DFLFBOUKLMEJKV-SXBBHYFQSA-N 434.624 4.536 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 100732016 YFBXUAULPXKKJX-KFMSBCHRSA-N 427.287 4.557 0 50 IJAA O=C(c1cnc2c(Cl)cccc2c1O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 230278282 KOHKTTQBTBLOLG-GZSQKZNCSA-N 437.971 4.629 0 50 IJAA Cc1cc(NC(=O)COc2ccc(F)cc2)cc(C)c1NC(=O)COc1ccc(F)cc1 487059115 IOIRZAIEQJIZFX-UHFFFAOYSA-N 440.446 4.617 0 50 IJAA C[C@@H](NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1nc2ccc(Cl)cc2[nH]1 732540503 FMIJUJAMKAQWRW-CYBMUJFWSA-N 444.878 4.508 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cnn(C)c3C)C2=C1O 888090576 JNWYGIITTQLUBC-JOCHJYFZSA-N 431.540 4.579 0 50 IJAA CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1 953001276 PNPFMWIDAKQFPY-UHFFFAOYSA-N 435.528 4.665 0 50 IJAA O=C(O)[C@H]1CN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC12CCOCC2 1857703538 URYMVBJZTOQHCP-HXUWFJFHSA-N 435.442 4.811 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(C)cc2C)cc1 1138944 KRQUMIWITXDDST-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA COc1ccc(C)cc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 1142774 GVZQRPXBBOXBOP-UHFFFAOYSA-N 438.549 4.531 0 50 IJAA CSc1cccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2C)c1 2846253 AYIFREPZQVTXKD-UHFFFAOYSA-N 430.624 4.701 0 50 IJAA Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CNC(=O)Cc1csc(C)n1)C2 11912991 SMEATYKVADXHNN-JOCHJYFZSA-N 443.572 4.946 0 50 IJAA Cc1c(C(=O)NC[C@H]2CCCO2)sc2ncnc(NCc3cc4ccccc4s3)c12 12281473 FROXAKDKVFOWQC-OAHLLOKOSA-N 438.578 4.735 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(C)c3)cc2)cc1 13936387 OVESEOYFPCCNOQ-UHFFFAOYSA-N 441.578 4.922 0 50 IJAA O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 229823590 YXEPNMZUECRAEI-PWRODBHTSA-N 449.304 4.500 0 50 IJAA FC(F)(F)c1ccccc1-c1cnc([C@H]2CCCN2Cc2nnc3n2CCCCC3)[nH]1 1875261364 GSXCXBFPTWDFCX-GOSISDBHSA-N 430.478 4.751 0 50 IJAA COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1I 1077918 LUZQGZMIZGNHOQ-UHFFFAOYSA-N 445.322 4.532 0 50 IJAA C[C@@H](C(=O)NCCC1=CCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2815732 KWOJHQMNZFTJOV-IBGZPJMESA-N 442.581 4.640 0 50 IJAA CCOC(=O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 2855459 VZHGJONRMADKMS-UHFFFAOYSA-N 438.380 4.689 0 50 IJAA CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCc2ccc(Cl)s2)cc1 11838477 WJBXZNPTDXCVCV-HXUWFJFHSA-N 431.001 4.563 0 50 IJAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccoc2)CC1 12281391 KQWANHNTTNPAMM-SANMLTNESA-N 429.564 4.803 0 50 IJAA O=C(CCC1CCN(C(=O)CCCc2ccccc2)CC1)NCc1cccc(Cl)c1 12576773 LITPVRDDEFTVIS-UHFFFAOYSA-N 426.988 4.998 0 50 IJAA O=C(N[C@@H]1CCc2ccccc21)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12708164 AOSFJARPQUPBHE-RUZDIDTESA-N 438.575 4.652 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 19638374 SHZSVGVSJGZSHO-DLBZAZTESA-N 443.521 4.514 0 50 IJAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCc1cn(C)c2ccccc12 409414232 JANUKXFWFXKRES-UKILVPOCSA-N 439.644 4.631 0 50 IJAA biogenic CO[C@H](C)C(=O)Nc1cccc(NC(=O)N2CCC(=Cc3ccc(F)c(F)c3)CC2)c1 469684261 OAPYZWYILZQAQR-OAHLLOKOSA-N 429.467 4.650 0 50 IJAA CC1(C)[C@H](c2cc(F)c(F)c(F)c2)CCN1C(=O)NC[C@@]1(C)COc2ccccc2O1 1470919447 TZYPNIIRFABVJE-WNSKOXEYSA-N 434.458 4.612 0 50 IJAA COc1ccc([C@@H](CC(=O)NCCc2nc(C)cs2)c2ccc3cccnc3c2O)cc1 1776111172 CWXQOHLBAIBVDS-OAQYLSRUSA-N 447.560 4.595 0 50 IJAA O=C(COc1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 1154114 OUTPOWNOUXEPNS-UHFFFAOYSA-N 436.261 4.511 0 50 IJAA CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1 1160915 XDWJLEIIEFPHRV-VWLOTQADSA-N 435.907 4.746 0 50 IJAA COC(=O)c1sc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c(C(=O)OC)c1C 1199821 RTPIRRVOEOXTLI-BQYQJAHWSA-N 428.293 4.588 0 50 IJAA COc1ccc(C(=O)Nc2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2)cc1OC 2840742 XBLHUTQPXVYALE-GOSISDBHSA-N 432.520 4.707 0 50 IJAA CSc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 2853645 CSPDHXLBTDQQME-UHFFFAOYSA-N 446.981 4.896 0 50 IJAA CCc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2875501 MJFIWQVASOZMNA-HXUWFJFHSA-N 436.577 4.630 0 50 IJAA CC[C@H](O)C1CCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1 12315837 LKABCNPORWJEDX-DEOSSOPVSA-N 437.559 4.978 0 50 IJAA O=C([C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)C1)N1CCCC1 14539938 RTZFDEHXVHJLAH-LEWJYISDSA-N 446.513 4.845 0 50 IJAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1ccc3c(c1)OCO3)CC(=O)O2 253403310 HBPTZVVZNRXIEH-SFHVURJKSA-N 426.424 4.938 0 50 IJAA biogenic O=C([C@@H]1C[C@H]1c1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 460872047 PDULRBGKFVYQRH-TUNNFDKTSA-N 447.510 4.844 0 50 IJAA CCn1ncc(C(=O)Nc2ccc(OC)c(NC(=O)c3ccc(Cl)cc3F)c2)c1C 1441857695 YCUICJZRVGTRES-UHFFFAOYSA-N 430.867 4.517 0 50 IJAA O=C(OCc1nc2cc(C(F)(F)F)ccc2s1)c1ncn2c1COc1ccccc1-2 2325862169 LSAAQRRVRKEUKC-UHFFFAOYSA-N 431.395 4.750 0 50 IJAA COc1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Cl 939627 WNMBUQJSKBDZAJ-UHFFFAOYSA-N 431.197 4.803 0 50 IJAA CCOc1ccc(NC(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1 1162807 QGIKRIOFYBNZNB-UHFFFAOYSA-N 443.484 4.748 0 50 IJAA Cc1cc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)c(C)o1 11873526 CVPMSEUCRIROEB-JOCHJYFZSA-N 428.548 4.569 0 50 IJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)Nc2ccccc2Cl)CC1 12030549 PZFBOHQBJSVCBH-UHFFFAOYSA-N 437.931 4.966 0 50 IJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)/C=C/c2ccccn2)C3)c1 12097293 DEAMXUJZEKTMIQ-WFNSPDMASA-N 430.479 4.532 0 50 IJAA Cc1ccc(-n2cc(CN3CCC(N4CCC[C@H](O)C4)CC3)c(-c3cccc(C)c3)n2)cc1 14976544 FHZNOCAAHZAGNR-MHZLTWQESA-N 444.623 4.577 0 50 IJAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2CC(C)C)cc1 16474339 MCLLTHVUULDDRV-JOCHJYFZSA-N 437.540 4.606 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2scc(-c3ccccc3)c2C(=O)NC2CC2)[C@H](C(=O)O)C1 17102540 XOHBHMHQIBTMAE-QZTJIDSGSA-N 438.549 4.693 0 50 IJAA Cn1cnnc1Sc1ccc(CN2CCC[C@@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)o1 19732659 BAPWXFZZMISZFN-GOSISDBHSA-N 438.597 4.952 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3n2)cc1 22108381 PVNWEFGVHWHAOH-UHFFFAOYSA-N 448.351 4.954 0 50 IJAA CCCCOc1ccc2cc(S(=O)(=O)N3CCN(c4ccc(C)cc4)CC3)ccc2c1 1775971098 FNLAEIDIPCWVFT-UHFFFAOYSA-N 438.593 4.838 0 50 IJAA C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)C(=O)NC1CC1 1875390291 PAUKJPQTAJTHAI-RIBQPWQFSA-N 432.545 4.997 0 50 IJAA CN1CCCN(c2ccc(-c3noc(-c4ccc5c(c4)CCC[C@@H]5N)n3)cc2Cl)CC1 2325821997 VHJDZAUJTVPHEZ-NRFANRHFSA-N 437.975 4.535 0 50 IJAA CC[C@H](C)Oc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC 1162170 OISQXUYJFABFSY-HNEYUBDGSA-N 445.313 4.732 0 50 IJAA O=C(Nc1ccc(N2CCCC2)cc1)c1cc(I)ccc1Cl 1165862 YTZZIESCWIEZSS-UHFFFAOYSA-N 426.685 4.797 0 50 IJAA O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2ccccc12 1176367 REYHIQDQCWGZHZ-UHFFFAOYSA-N 441.491 4.840 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12 1195750 UJHZRTNOKDYPQU-AYIBLLACSA-N 441.914 4.788 0 50 IJAA Cc1ccc(C)c(S(=O)(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)c1 2792080 STHGTMGFQYUWSA-UHFFFAOYSA-N 437.487 4.985 0 50 IJAA CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)Cc1ccccc1 2978947 MMRSBRPWQVGOIH-RCCKNPSSSA-N 427.456 4.578 0 50 IJAA CCCCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)cc1 8442160 FPIOIMUOXUOSGI-JCMHNJIXSA-N 444.512 4.674 0 50 IJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 11840809 ACFNMKYIKZEGPX-BESOESOGSA-N 448.632 4.882 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C3CSCCSC3)C2)cc1Cl 12055917 FABCDNJSBYBYHL-HNNXBMFYSA-N 429.051 4.628 0 50 IJAA c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccoc3)CC2)cc1 12245165 PAJBEAKLBXSXTR-JOCHJYFZSA-N 438.597 4.570 0 50 IJAA C[C@H](Cc1cccnc1)N1CCC(Oc2ccc(Cl)cc2C(=O)NC(C)(C)C)CC1 12432489 CJDBVGQVHBUBHT-QGZVFWFLSA-N 429.992 4.738 0 50 IJAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(Cc1ccc(C)o1)CC2 12453116 UDAZMNRLOVXHNQ-SXOMAYOGSA-N 444.575 4.550 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(SC)cc3)C2)c(C)c1 12456452 SFPLQXHMNGKLNB-GOSISDBHSA-N 426.582 4.997 0 50 IJAA COc1cccc2c1OC[C@H](N1CCC(C(O)(c3ccccc3)c3ccccc3)CC1)C2 12459643 QJGMOCICYQTLQN-RUZDIDTESA-N 429.560 4.647 0 50 IJAA O=C(c1ccc(Cl)cc1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 16401236 WMDWDNUXDGGIPX-MRXNPFEDSA-N 447.638 4.604 0 50 IJAA COc1cc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)c(OC)cc1Cl 16648662 QKRDZFOEYUEUOW-UHFFFAOYSA-N 437.323 4.502 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 19643467 VLUXATSUMZEPKC-JOCCRWCTSA-N 445.512 4.725 0 50 IJAA COc1ccc2c(c1)C1=C([C@H](c3ccccc3F)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=N1 25783917 ANMWZQSRUSFVKA-RPWUZVMVSA-N 444.441 4.778 0 50 IJAA COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 33814629 UWZANWYHLVYGCG-SFHVURJKSA-N 445.635 4.548 0 50 IJAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]23C)cc1 245242159 FGXUFWKNTABFFK-WRALFONMSA-N 448.906 4.790 0 50 IJAA OC[C@H](C1CC1)[C@H](N[C@H](c1ccccc1)c1ccccc1I)C1CC1 1875344884 QAWWKELHLXBQFG-CEMLEFRQSA-N 447.360 4.767 0 50 IJAA COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1I 685916 JSYMPUREYOZDCK-UHFFFAOYSA-N 429.279 4.515 0 50 IJAA CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(C)C)C2=O)cc1OCC 1179875 VHAKYRDQWXZDSU-PXNMLYILSA-N 428.348 4.939 0 50 IJAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2N)c(C)c1 2843142 PMFNLZFMLXVMGP-UHFFFAOYSA-N 436.368 4.622 0 50 IJAA O=C(Nc1cccc(O)c1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 13602190 BBTZIICYQIPWOQ-MOSHPQCFSA-N 437.293 4.564 0 50 IJAA CCOC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](CC)C(=O)c1ccccc1 16266502 DEMNVRRDPCBGRC-AYOQOUSVSA-N 445.309 4.540 0 50 IJAA CCCCOCCOCCSCCSCCSCCOCCOCCCC 16639123 ZKHWKUMYVRXVRW-UHFFFAOYSA-N 442.753 4.853 0 50 IJAA Cc1ccc(Cn2ccc(NC(=S)Nc3ccn(Cc4ccc(Cl)cc4)n3)n2)cc1 17101008 ZTMGYKAYXMGNLZ-UHFFFAOYSA-N 436.972 4.947 0 50 IJAA CC(C)N1CCC(N2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)CC1 23338121 VABWDZYUFRDIDI-UHFFFAOYSA-N 448.051 4.728 0 50 IJAA CC(C)(C)CC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 25578429 ZHJUQUBSJPMEFR-GFCCVEGCSA-N 431.216 4.875 0 50 IJAA CC1(C)CC(=O)c2sc(NC(=O)CCc3nnc(-c4ccc(Cl)cc4)o3)nc2C1 170639244 WYWUWZKXWQWSMG-UHFFFAOYSA-N 430.917 4.573 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1c4ccc5ccccc5c4[C@H]3[C@H]3C=C[C@H]31)C2 230123219 BBDWXPQPWRNZJE-FLPHMHRBSA-N 439.559 4.660 0 50 IJAA CCOC(=O)c1c(NC(=O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c2cc(C)ccc2n1C 245247242 SMKZYIYUHJGHAD-NSYGIPOTSA-N 425.573 4.503 0 50 IJAA CN(C)C(=O)Cn1ccc2ccc(NC(=O)N[C@@H]3CC=C(c4ccc(F)cc4)CC3)cc21 477593008 ZVSXURUZHJVOTH-OAQYLSRUSA-N 434.515 4.626 0 50 IJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NC[C@@H](O)c1c(F)cccc1Cl 2325740726 DPEBQWQDOGHXLX-QRBZPYHOSA-N 430.838 4.669 0 50 IJAA C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1O)OC(C)(C)C2)c1cccc2ccccc12 2325860675 PJXFONLQUWCYIK-JKSUJKDBSA-N 433.504 4.682 0 50 IJAA COc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(OC)c(OC)c2)cc1OC 624982 QDOUPYCBACEGAR-UHFFFAOYSA-N 446.459 4.696 0 50 IJAA COc1cc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc(OC)c1OC 914961 ZTBRBKQPRFUXRC-UHFFFAOYSA-N 431.448 4.618 0 50 IJAA COc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1 1079753 ZUPPUNGUPGGPPW-UHFFFAOYSA-N 425.282 4.962 0 50 IJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@H]4C)c3C)C2)cc(OC)c1OC 9559811 GYNIGXQVEMIMCO-FRIZHTMISA-N 441.524 4.607 0 50 IJAA COc1ccc(CC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)n2)cc1OC 11665000 SGRHSIAVSBSXSJ-MHZLTWQESA-N 441.531 4.605 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccnc(Cl)c2)CC1 11873627 GYTXFEGKSOFREL-UHFFFAOYSA-N 429.992 4.754 0 50 IJAA CC(C)=CCC[C@H](C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 12373209 TTWDEIYULUKQGR-IBGZPJMESA-N 438.572 4.884 0 50 IJAA Cc1cc(C)c(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)o1 14975649 CCEUHZJEWORMSK-JOCHJYFZSA-N 428.548 4.569 0 50 IJAA Cc1sc(NC(=O)c2ccc(-c3nnc(C)n3C)cc2)nc1-c1ccc2c(c1)CCCO2 2325702968 MTCPGLMCZHTIEU-UHFFFAOYSA-N 445.548 4.800 0 50 IJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCc2ccccc2)cc1 632305 BMMPAGXREQUMIT-UHFFFAOYSA-N 435.520 4.627 0 50 IJAA Cc1cc(I)ccc1NC(=O)COc1cc(C)c(Cl)c(C)c1 940164 LHARGDIHIIOFMG-UHFFFAOYSA-N 429.685 4.887 0 50 IJAA COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 1103649 AIXQTZZLRRIGQE-JLHYYAGUSA-N 436.533 4.810 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)n2)cc1 1158238 NYTVFIWQTSRYSI-UHFFFAOYSA-N 433.942 4.608 0 50 IJAA COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(F)c(F)c1 1162643 UAZOPFABXLXYHQ-OAQYLSRUSA-N 439.487 4.558 0 50 IJAA CCOc1ccc(OCc2ccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)o2)cc1 2751694 VFSWRSFWYFJRSC-UHFFFAOYSA-N 427.453 4.535 0 50 IJAA COC(=O)c1c(NC(=S)Nc2ccc(Br)cn2)sc2c1CC[C@H](C)C2 6427899 DCGDGXBYJKBWMP-VIFPVBQESA-N 440.388 4.626 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccsc2)n1C[C@H]1CCCO1 14993662 QUNCMSTUJFWXIR-HXUWFJFHSA-N 428.627 4.751 0 50 IJAA CN(C)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21 71767317 BZVGBUPMDXBNTH-SANMLTNESA-N 433.983 4.971 0 50 IJAA CCOC(=O)[C@H](c1ccc(Cl)cc1Cl)N(C(=O)Cc1ccn(C(C)C)n1)C1CC1 225430440 LVYWDTQIJPPHQH-FQEVSTJZSA-N 438.355 4.609 0 50 IJAA CC(C)(C)OC(=O)N1CCC(c2csc(NC(=O)c3scnc3Cl)n2)CC1 253427422 UAGROCSANDSRMO-UHFFFAOYSA-N 428.967 4.620 0 50 IJAA O=C1C[C@@H](CNC(=O)[C@@H](Oc2ccc(F)c(Cl)c2)c2ccccc2)c2ccccc2N1 1875257390 BDPYQQSKVATRJH-HJPURHCSSA-N 438.886 4.841 0 50 IJAA CCc1ccc([C@H](C)N(Cc2nc(C)c(C)o2)C(=O)c2cc3c(o2)CCCNC3=O)cc1 1875343614 OTSLNPWOXFOKOH-INIZCTEOSA-N 435.524 4.526 0 50 IJAA CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1 1307531 VDZLCTULSOPVBJ-UHFFFAOYSA-N 442.519 4.993 0 50 IJAA CCOC(=O)C1=C(CNc2ccc(C)c(Cl)c2)NC(=O)N[C@@H]1c1cc(C)ccc1C 1423289 BGPUZZZKKFICPH-OAQYLSRUSA-N 427.932 4.548 0 50 IJAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C=CN(S(C)(=O)=O)C=C[C@@H]12 5179829 PERYMQRKZWVYHA-KZHJIPFUSA-N 431.557 4.741 0 50 IJAA O=C(Cc1cccc(Cl)c1)Nc1ccc(N2CCC(NCCc3ccco3)CC2)cc1 11913646 ZNULVRPPNGARAJ-UHFFFAOYSA-N 437.971 4.915 0 50 IJAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)COc2c(C)cc(C)cc2C)cc1 16212801 PDKKHHQPHPDPAV-NRFANRHFSA-N 444.597 4.583 0 50 IJAA c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 19535224 NQBUVYWRXKJRRR-UHFFFAOYSA-N 446.558 4.727 0 50 IJAA Cc1nnc(Sc2ccc(NC(=O)[C@H]3CC(c4cc(F)ccc4F)=NO3)c(C)c2)s1 225383803 QZOREAQLIPCXAF-GOSISDBHSA-N 446.504 4.716 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc(C)c4)C(=O)N32)c1 951726896 OOLVUGPATAIKPG-ZCYQVOJMSA-N 437.499 4.968 0 50 IJAA Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 1149579 PYYRHQVBCNQNAD-UHFFFAOYSA-N 427.547 4.859 0 50 IJAA COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 1189244 HRMPSTLMLQTUFW-XMMPIXPASA-N 444.487 4.859 0 50 IJAA CCOC(=O)COc1ccccc1[C@@H]1CC(c2cccs2)=NN1C(=O)c1cccs1 9171261 CFJCHPSXLSPHLW-KRWDZBQOSA-N 440.546 4.743 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)CCc3ccco3)CC2)c(Cl)c1 11711006 BGLYIBPNJGWICX-UHFFFAOYSA-N 444.959 4.608 0 50 IJAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)c1 11787653 XOHYJBITZYIJSZ-HSZRJFAPSA-N 437.547 4.966 0 50 IJAA OC1CCN(Cc2ccc3c(c2)CN(Cc2cccc(Oc4ccccc4)c2)CCO3)CC1 11815334 QSKHXZWOVHGSSL-UHFFFAOYSA-N 444.575 4.830 0 50 IJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(CCCn4nc(C)cc4C)C3)cc2)c1 12030366 GFFPMKFJDMVYCW-XMMPIXPASA-N 446.595 4.916 0 50 IJAA CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1 34866049 DKNDOKIVCXTFHJ-HNNXBMFYSA-N 431.379 4.733 0 50 IJAA in-vitro CN(C)CC(=O)N1CCOc2c(O)cc(-c3ccc4sc5ccccc5c4c3)cc2C1 67540080 KAFFVJRFVALLOT-UHFFFAOYSA-N 432.545 4.710 0 50 IJAA Cn1cc(CNC(=O)Nc2cc3ccccc3nc2Br)c(-c2ccccc2)n1 225443358 ZOUXFPOYPDEUJI-UHFFFAOYSA-N 436.313 4.720 0 50 IJAA CCCc1nc(C)c(C(=O)Nc2ccc(N3CCN(C(C)C)CC3)cc2OCC)s1 225699473 NXPKWIIIDBOTQD-UHFFFAOYSA-N 430.618 4.585 0 50 IJAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N[C@H]1CCC[C@@H](C2CC2)C1 1875261041 NDGBSUUQEBSAEJ-QUCCMNQESA-N 426.586 4.737 0 50 IJAA O=C(NCc1ccco1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 673933 DIVORLIQHJSYBP-PWSUYJOCSA-N 430.839 4.781 0 50 IJAA Cc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1C 1128109 OFSNYNGBHBBMCJ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CCOC(=O)c1c(-n2c(C)cc(/C=C3\SC(=O)NC3=O)c2C)sc2c1CCCC2 1248280 MMUIQPBEWATPHE-YBEGLDIGSA-N 430.551 4.535 0 50 IJAA COC(=O)c1ccc(-n2c(SCCCc3ccccc3)nc3ccccc3c2=O)cc1 2846513 RSQXLGDGHVGHHU-UHFFFAOYSA-N 430.529 4.897 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)NC[C@@H]1Cc2c(F)ccc(-c3ccncc3)c2O1 11995488 UTMILBQMCFVKAG-SFHVURJKSA-N 429.451 4.585 0 50 IJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N[C@@H](c1ccco1)C(F)(F)F 12161953 BDDCLQVNHRSMEZ-GOTSBHOMSA-N 444.453 4.824 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3C(=O)Oc3ccc(Br)cc3)C(=O)[C@@H]2C1 13896819 SJJRVYSWKPDCEN-RPVQJOFSSA-N 442.309 4.594 0 50 IJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)sc2nc(CN(C)CCc3ccccc3)ccc12 14882704 FBNOCQPHIBAHGZ-INIZCTEOSA-N 439.581 4.742 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@@H](OCc2cccnc2)C1 19223082 DRUYIXXZSAQABU-QGZVFWFLSA-N 441.915 4.608 0 50 IJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccc(F)cc4F)cc3)nn2)c(C)c1C 72434198 UOQFYXYZEMWKFM-UHFFFAOYSA-N 434.450 4.862 0 50 IJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)s1 138986121 ITZYXHBHKCGWKW-KODHJQJWSA-N 426.538 4.809 0 50 IJAA O=C(Nc1cc(CSCCOC(=O)[C@@H]2[C@H]3CCCC[C@H]32)ccn1)C1[C@H]2CCCC[C@H]12 252511008 CWTWWERCSQEVOB-NJCLPOECSA-N 428.598 4.669 0 50 IJAA COC(=O)c1ccc2ncnc(N[C@@H]3CCCc4ccc(Br)cc4C3)c2c1 2325862198 MVGRHAMPSPMSAD-QGZVFWFLSA-N 426.314 4.538 0 50 IJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc(Cl)c2)NC(=S)N1 862574 UJMMUOINJUFQCT-INIZCTEOSA-N 436.762 4.534 0 50 IJAA CC(=O)Oc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C(F)(F)F)oc2c1OC(C)=O 1159143 UJMKSAKAKLOSFN-UHFFFAOYSA-N 440.301 4.594 0 50 IJAA CC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 2875206 VYHRKAJTPZQBIX-UHFFFAOYSA-N 442.924 4.620 0 50 IJAA COc1cccc(C[C@@H](C2CCN(Cc3ccsc3)CC2)N(C)C(=O)c2ccccn2)c1 11788545 NTTKBCIKTNRAHB-VWLOTQADSA-N 449.620 4.747 0 50 IJAA O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 19683144 ROOVJNIBQBDWFK-UHFFFAOYSA-N 441.325 4.794 0 50 IJAA aggregator COc1ccc(OCc2cc(C(=O)N3CCC[C@H]3c3ccccc3OC)no2)c(Cl)c1 19810004 PWNTZVCKEVPZLL-FQEVSTJZSA-N 442.899 4.902 0 50 IJAA CC/C1=C\C(=O)O[C@H]2C[C@H](CC[C@H](CC)/C=C/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 45789117 ZLTLNJYKYSXTHS-PTVCFWKGSA-N 449.613 4.640 0 50 IJAA in-vitro O=C(NCCc1c[nH]c2cc(Cl)ccc12)Nc1ccc(-n2nccn2)cc1C(F)(F)F 745268209 UXSRKWWCVDFOGY-UHFFFAOYSA-N 448.836 4.785 0 50 IJAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(F)cc1 1108535 NMMNUZGNGJXONV-UHFFFAOYSA-N 425.451 4.962 0 50 IJAA Cc1nc2sc(S(C)(=O)=O)c(N)c2c(-c2ccccc2)c1C(=O)Nc1ccccc1 1148283 HYYMBZIGQLXXCB-UHFFFAOYSA-N 437.546 4.510 0 50 IJAA Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1192023 OSRTVMSFOVYGEH-UHFFFAOYSA-N 444.940 4.845 0 50 IJAA COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2cccs2)cc1 12371052 SVPSSPJKDKEUKI-UHFFFAOYSA-N 428.583 4.545 0 50 IJAA CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC)cc1 17096559 MOAXXJWZQFDRAS-SJORKVTESA-N 429.538 4.902 0 50 IJAA COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 19646482 OUTSTXGLOZDZJL-UHFFFAOYSA-N 447.604 4.808 0 50 IJAA Cc1cc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)on1 21718478 DVCHMLZVOKXOIW-AWEZNQCLSA-N 447.442 4.750 0 50 IJAA CCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1OCC 169754588 ZYYMNHGYZSEUAU-FQEVSTJZSA-N 435.524 4.749 0 50 IJAA CCN1c2cc(C(=O)NCc3ccc(F)cc3Cl)ccc2C(=O)N2CCCCC[C@H]21 169766475 XSYIGXIZSIRKFD-NRFANRHFSA-N 429.923 4.591 0 50 IJAA CN(C)c1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(Cl)c3)C2)cc1 170615274 OZLLCLWSLGNENJ-HSZRJFAPSA-N 439.968 4.946 0 50 IJAA C[C@@H](CCC(=O)NC1CC1)[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@@]12C 334161603 DYVCWIDNNCVUOG-XUPYGABTSA-N 431.661 4.672 0 50 IJAA O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cc1 431972131 VVIJFKNRPIYHJT-JOCHJYFZSA-N 431.511 4.820 0 50 IJAA CS(=O)(=O)Nc1ccc(-c2csc(NC34CCC(C(F)(F)F)(CC3)C4)n2)cc1 2325898995 IDNCIJDNROFPRS-UHFFFAOYSA-N 431.505 4.859 0 50 IJAA CCCCOc1ccccc1/C=c1/sc2nc(-c3ccc(Cl)cc3Cl)nn2c1=O 1835164 UNWHAGPQEXFYBW-WOJGMQOQSA-N 446.359 4.851 0 50 IJAA O=C(Nc1ccccc1Br)c1ccc(Cn2cc(Br)cn2)cc1 2762469 ZEKSQLZEXGFQIA-UHFFFAOYSA-N 435.119 4.709 0 50 IJAA CC(=O)c1ccc(NC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)cc1 8604098 XHARCDPOBZWXKY-UHFFFAOYSA-N 427.504 4.978 0 50 IJAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C3CC3)n[nH]2)cc1 11663923 ZZKQYZLNVNCBIQ-RUZDIDTESA-N 426.520 4.955 0 50 IJAA COc1ccc(/C=C/CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 12156003 ZKFHCRQVMVPCFG-UKKYDJSUSA-N 438.641 4.566 0 50 IJAA Cc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2C)s1 12573192 REZFTNZVLLAGGH-QFIPXVFZSA-N 434.590 4.903 0 50 IJAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1O[C@@H](C)c1ccccc1 15769710 SOVJBVYYVHADQB-SVTVQYSDSA-N 442.540 4.996 0 50 IJAA COc1ccc(-c2nc(NCc3ccccc3)n(C(=O)COc3ccc(Cl)cc3)n2)cc1 16425680 GXFOYPGYUHJKEX-UHFFFAOYSA-N 448.910 4.938 0 50 IJAA O=C(Cn1c(=O)sc2ccccc21)O[C@@H](OCc1ccccc1)C(Cl)(Cl)Cl 19893094 KACRWFPRXCLQQP-MRXNPFEDSA-N 446.739 4.519 0 50 IJAA COc1cccc(-c2nc(CN3CCC([C@@H](O)c4cccs4)CC3)c(C)o2)c1OC 20454336 QYXCDOBBHFCCQK-OAQYLSRUSA-N 428.554 4.674 0 50 IJAA Cc1ccccc1[C@@H](C)CC(=O)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 170629129 YDNCIVMAPTWPIY-DLBZAZTESA-N 430.474 4.956 0 50 IJAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1 263619530 ZCPLVGVOHVARMC-IBGZPJMESA-N 442.397 4.899 0 50 IJAA COc1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)cc1Cn1cccn1 952989669 SIVKFVIBMPZFMG-ZWEKWIFMSA-N 431.580 4.592 0 50 IJAA CCOCn1nc(C)c(C[C@H](C)C(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c1C 1441608526 AJBWSDCRYZRAAJ-IBGZPJMESA-N 426.605 4.543 0 50 IJAA CCOc1cc(C(=O)Nc2nnc(C=Cc3ccco3)s2)ccc1OCc1ccncc1 1857532371 OZOTZPRACMWPRR-UHFFFAOYSA-N 448.504 4.927 0 50 IJAA O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc(Br)cc1 716765 VWNPHWYTQBMLMX-UHFFFAOYSA-N 438.277 4.741 0 50 IJAA Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 2871453 KIXZLTLAGXGMDY-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOc1ccc(/C=C2/SC(=O)N(CNc3cccc(Br)c3)C2=O)cc1 2902809 XJCXUMDGCSMDCG-LICLKQGHSA-N 433.327 4.954 0 50 IJAA CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1cccc(C)c1 2978901 GVTXKUYKROARIU-RCCKNPSSSA-N 427.456 4.957 0 50 IJAA CSc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1 8606667 YYUFQXIAEUUXSM-HSZRJFAPSA-N 428.517 4.645 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc1Cl 11718086 AHWMWLHMYYARMA-OAHLLOKOSA-N 444.988 4.984 0 50 IJAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccccc1F 12279624 UIKVYCHKUMDXHY-UHFFFAOYSA-N 449.551 4.859 0 50 IJAA O=C1OCCN1c1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2Cl)cc1 170637266 PTBWCTBDJTXFAF-UHFFFAOYSA-N 429.881 4.731 0 50 IJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCc4[nH]c5ccc(F)cc5c4C3)ccc21 220083091 ABZNFNOGCZZCPX-RUZDIDTESA-N 440.474 4.960 0 50 IJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2C)c(OC)c1 328600774 ZRSTXFYDLNHQMC-QFIPXVFZSA-N 436.533 4.552 0 50 IJAA O=C(Nc1nc2ccccc2n1CCCn1ccnc1)c1cc(F)ccc1-c1ccoc1 470892868 PIDWRCADWVQQMU-UHFFFAOYSA-N 429.455 4.975 0 50 IJAA NC(=O)Nc1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1 1875252935 ZIKCYPSTYOVBLH-LJQANCHMSA-N 431.389 4.855 0 50 IJAA O=C(NCCn1c(O)nc2ccccc21)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1 1875342523 VLWWPLFQQRBWEH-UHFFFAOYSA-N 445.548 4.697 0 50 IJAA O=C(NCc1cc(O)nc2ccccc12)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 2325741903 YUTPLKCQKFJCPI-UHFFFAOYSA-N 436.471 4.951 0 50 IJAA O=C(Nc1ccc(Br)cc1)N1CCc2c(Br)cc(F)cc2C1 2325829650 OSIFGYBZRBIXBK-UHFFFAOYSA-N 428.099 4.941 0 50 IJAA CCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OCC)c1OCC 669370 HIZMQEGVTCOBBG-UHFFFAOYSA-N 446.569 4.564 0 50 IJAA COc1ccc(C2(CNC(=O)C(c3ccccc3)c3ccccc3)CCOCC2)cc1OC 799862 ALJSDRIYCPNZJE-UHFFFAOYSA-N 445.559 4.700 0 50 IJAA COc1cccc(-c2cc(C(=O)NCc3ccc(OC)c(OC)c3)c3ccccc3n2)c1 1068377 GSYVSMONDUTJOG-UHFFFAOYSA-N 428.488 4.858 0 50 IJAA Cc1c(Cl)cccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1173980 ZNTFHONORFWQSG-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOc1ccc(NC(=O)[C@H](C)O)c(NC(=O)CC(c2ccccc2)c2ccccc2)c1 1428396 CMTCEBKMJZYUQD-SFHVURJKSA-N 432.520 4.565 0 50 IJAA CCCOc1c(Br)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1OC 2081680 APOZKVMSYPSNKZ-YBEGLDIGSA-N 434.261 4.730 0 50 IJAA O=C(Nc1ccc(I)cc1C(F)(F)F)C(Cl)(Cl)Cl 2849700 POFFRXGPDVFGFD-UHFFFAOYSA-N 432.394 4.619 0 50 IJAA CCOc1ccccc1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 2978188 BJBRWQXOFYGZEV-QGZVFWFLSA-N 445.342 4.925 0 50 IJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1 2978549 COOOXDNBWZBWBZ-UHFFFAOYSA-N 435.343 4.533 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cnc(N(C)C)s3)C2)cc1Cl 12208685 GKLNHCWIUUAMMN-OAHLLOKOSA-N 437.009 4.502 0 50 IJAA Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12470373 IFLYXJQRYHTJSP-DEOSSOPVSA-N 429.564 4.758 0 50 IJAA Cc1cc(C(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)no1 14956746 AGFBUZZYRGCGPJ-FQEVSTJZSA-N 439.519 4.830 0 50 IJAA O=C(CCc1c[nH]c2ccccc12)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 14972678 HDMVJIASXPMXOM-HSZRJFAPSA-N 443.551 4.560 0 50 IJAA COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1c(C)nn(-c2ccccc2)c1O 100101759 BPIIFEXCEXNDFI-HSZRJFAPSA-N 426.476 4.666 0 50 IJAA Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCc3ccncc3Cl)nnc12 170598597 SXJHXTSYIUJZIL-UHFFFAOYSA-N 433.924 4.683 0 50 IJAA O=C(Oc1ccccc1)N1CCCN(C(=O)[C@H]2C[C@H]2c2cccc(Cl)c2Cl)CC1 170624919 RIJQGLZELKUMSE-ROUUACIJSA-N 433.335 4.830 0 50 IJAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 244811338 SATUNPTUJFOSJI-QEGGNFSNSA-N 437.495 4.855 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 245226258 MVFHNQUZSRRWHB-RNIPGJKVSA-N 439.533 4.588 0 50 IJAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccccc5Br)no4)c3CO2)cc1 263616871 KZMQHGPBWDGQJM-QGZVFWFLSA-N 441.260 4.773 0 50 IJAA CN1CCC[C@@H](c2nnc3sc(-c4cccc(OCc5ccccc5Cl)c4)nn23)C1 951726636 GCKWANVUEYAOTJ-MRXNPFEDSA-N 439.972 4.894 0 50 IJAA O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1cnc(OC2CCOCC2)c(Cl)c1 1875330224 SWBMUXWQTHIRFV-UHFFFAOYSA-N 448.910 4.884 0 50 IJAA O=C(c1cc(Cl)ccc1Oc1cccc(Cl)c1)N1CCC(N2C(=O)CCC2=O)CC1 2325824900 UXXLTRBBGLVGJE-UHFFFAOYSA-N 447.318 4.539 0 50 IJAA Cc1ccc(Oc2ccc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)cn2)cc1 2325876121 LAWBODILGMFNJY-CXAGYDPISA-N 431.418 4.939 0 50 IJAA O=C(N[C@@H]1CCCN(Cc2cccnc2)C1)C1(c2ccc(Cl)c(Cl)c2)CCCC1 2356152282 WYUMPPDUKWUIHR-LJQANCHMSA-N 432.395 4.981 0 50 IJAA Nc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3c(c(C(F)(F)F)c12)CCC3 664069 BMKAUMDPAJJEGO-UHFFFAOYSA-N 425.863 4.969 0 50 IJAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 681565 ARGGTBKGWNCCQR-UHFFFAOYSA-N 435.332 4.975 0 50 IJAA COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)cc1OC 693013 UDXAMDACTCRGAO-UHFFFAOYSA-N 429.476 4.910 0 50 IJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(Br)cc2)NC(=S)N1 1188326 OXLWWHVKNYFKOR-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 2867762 JCMYCIBCFYXELG-UHFFFAOYSA-N 446.459 4.859 0 50 IJAA Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2O)c(C)c1 2885241 CKGDQQFAGPYZLD-UHFFFAOYSA-N 444.560 4.665 0 50 IJAA CCc1nc(C)c(CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)[nH]1 11819200 DNJSGPRILACFRA-UHFFFAOYSA-N 436.644 4.754 0 50 IJAA O=C(/C=C/c1cccs1)N(Cc1ccc(OC[C@H]2CCOC2)cc1)Cc1cccnc1 12247637 KZEUBGVSMGFVRQ-CZQLGGELSA-N 434.561 4.801 0 50 IJAA O=C(O)C[C@@H](Cc1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 12428813 VKZIDSDAWRSUGE-GFCCVEGCSA-N 430.220 4.740 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccccc3SC)C2)c(C)c1 12463687 DJSWSNZNTAGGEM-SFHVURJKSA-N 426.582 4.997 0 50 IJAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2csc(C(C)=O)c2)C1 12575781 LYPBSUSUMPGSNL-JOCHJYFZSA-N 433.957 4.632 0 50 IJAA Cc1ccccc1-n1c(CNC(=O)C2CCC2)nnc1SCc1ccccc1Cl 14986501 MKIRSZCULYREEJ-UHFFFAOYSA-N 426.973 4.938 0 50 IJAA COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3cnc4ccccc4n3)C2)cc1OC 225505583 AWDVAGFPDXKCBP-HXUWFJFHSA-N 444.516 4.700 0 50 IJAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](C(N)=O)c2ccc(F)cc2)c(C(C)C)c1 1463472525 MVDMEKYXYLBOSS-OAQYLSRUSA-N 434.577 4.701 0 50 IJAA CC(=O)c1sc2nc(C)c3c(c2c1N)C[C@](C)(O)[C@H](C(C)=O)[C@@H]3c1ccc(Cl)cc1 1857795519 VJSOMEHUZWCSLQ-BOCKYXSRSA-N 442.968 4.687 0 50 IJAA OC1(CCNc2nc(-c3ccccn3)nc3sccc23)CCN(c2ccccc2)CC1 1875339698 URSMGHVZQYKCCT-UHFFFAOYSA-N 431.565 4.587 0 50 IJAA O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1ccccc1 1083728 UQSDLPHLFWUCRT-UHFFFAOYSA-N 438.277 4.704 0 50 IJAA O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 1851149 CEUORZQYGODEFX-UHFFFAOYSA-N 448.394 4.859 0 50 IJAA biogenic,fda O=S(=O)(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc(Cl)ccc1Cl 2767432 BXVDRSYUZPDXEL-UHFFFAOYSA-N 434.707 4.832 0 50 IJAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2COc3ccccc3O2)cc1 2853967 FEHIKLABPBPUSR-JOCHJYFZSA-N 443.455 4.841 0 50 IJAA CC[C@H]1CCCCN1Cc1ccc2c(NC(=O)c3ccco3)c(C(=O)OC)sc2n1 11913362 SSUQYQIQAQRDSR-HNNXBMFYSA-N 427.526 4.693 0 50 IJAA COc1ccc(C(=O)Nc2ccnn2C2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)cc1 12314168 CXNWEWDRUAJYFD-GOSISDBHSA-N 436.556 4.876 0 50 IJAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 15319694 WNSAZITZPZMZJI-XLIONFOSSA-N 440.494 4.755 0 50 IJAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1cccc(Br)c1 16677719 OLTPEZCPQXVRDX-JOCHJYFZSA-N 448.368 4.955 0 50 IJAA CCCc1c(OC/C=C/COc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O 43761421 JSXDMDRYDXYVBO-SNAWJCMRSA-N 432.900 4.842 0 50 IJAA Cc1ccc(OCCN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 54290423 UYBVJTKYTNTUMY-UHFFFAOYSA-N 430.577 4.868 0 50 IJAA C[C@@H]1N[C@H](C)CC[C@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2325850315 URXAWBPLIDJWPQ-BIENJYKASA-N 434.462 4.608 0 50 IJAA O=C(COC(=O)c1cc2ccccc2cc1O)c1ccc(OC(=O)c2ccccc2)cc1 992912 XPHNSRNMFSOKTI-UHFFFAOYSA-N 426.424 4.804 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CCN1C(=O)c2ccccc2Sc2ncccc21 8588841 QGRLQASYMFNVLV-UHFFFAOYSA-N 439.924 4.884 0 50 IJAA O=c1oc2ccccc2c(O)c1C(c1ccccc1F)c1c(O)c2ccccc2oc1=O 9090644 FCDALMAQYIAZTA-UHFFFAOYSA-N 430.387 4.630 0 50 IJAA biogenic COc1ccccc1CCN1CCC(CN(C)C(=O)CCc2ccccc2Cl)CC1 11714594 YBVJDXOQJKTXSK-UHFFFAOYSA-N 429.004 4.694 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc(F)ccc2F)CC1 11879992 OSDVTNJVOLDGTR-HSZRJFAPSA-N 442.550 4.807 0 50 IJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1ccc(-n2cccn2)cc1 11934002 QQMKEAKGSLMMOE-UHFFFAOYSA-N 436.987 4.552 0 50 IJAA O=c1c(-c2cccc3cnccc23)cc2c(n1CC1CC1)CCN(Cc1ccc(O)cc1)C2 14539006 ZKTXHYMTRPCKDL-UHFFFAOYSA-N 437.543 4.737 0 50 IJAA C[C@@H]1CCc2c(C(=O)N3[C@H]4CC[C@H]3CC(O)(Cc3ccc(F)cc3F)C4)csc2C1 239807524 CSRFBIGIXISULJ-JLSDUUJJSA-N 431.548 4.892 0 50 IJAA CO[C@H]1CCCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)CC1 783563215 KYCNNVPEKIYVFH-KRWDZBQOSA-N 440.341 4.700 0 50 IJAA O=C(Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1)c1cn(-c2cccc(Cl)c2)nn1 1875319930 YYMQTAIUEBJSOQ-UHFFFAOYSA-N 441.882 4.625 0 50 IJAA Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1 851326 XIOUMKTZXVWOPP-UHFFFAOYSA-N 441.512 4.897 0 50 IJAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 1128008 GODREBVPRMLYMZ-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2883118 POGHATQUVSGIBY-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOc1ccc([C@@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1OC 8892159 CMGMZJCVRVRARW-CQSZACIVSA-N 433.913 4.908 0 50 IJAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1 9601314 ALWRHKKSZLFXJD-UHFFFAOYSA-N 433.533 4.855 0 50 IJAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)Cc2cccc(F)c2)CC1 11784919 NYGCONBBXPUFBQ-UHFFFAOYSA-N 449.448 4.747 0 50 IJAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1 12387605 RPHVZBPAJYWROY-UHFFFAOYSA-N 432.568 4.560 0 50 IJAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NC3CCCC3)cnc2n1Cc1ccccc1 14531079 OUGROSBWNJNTFL-UHFFFAOYSA-N 432.524 4.574 0 50 IJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Cl)cc1 15767765 BZIBSBTUXIMOAD-XSFVSMFZSA-N 438.867 4.519 0 50 IJAA Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cccc(C)c3C)n2)cc1NC(=O)C(C)C 16650753 REIAUHSSAQXVKD-IBGZPJMESA-N 446.551 4.630 0 50 IJAA COC(=O)c1c(NC(=O)c2ccoc2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C 17098209 BWVGKRFVFPXOTM-UHFFFAOYSA-N 432.885 4.903 0 50 IJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)CC(C)(C)C)CC1 23540891 ANSZDIFEMADGDQ-XMMPIXPASA-N 442.623 4.586 0 50 IJAA COc1ccccc1Cn1ccc2c(cnc3c(-c4ccc(Cl)cc4)c(C)nn32)c1=O 40397599 BPTFDBLUDVOFPE-UHFFFAOYSA-N 430.895 4.730 0 50 IJAA Cc1ccc(NC(=O)NC[C@H]2CCCN(c3nnc(-c4cccc(Cl)c4)o3)C2)cc1 1875352383 DSMXRFBJUZCIMR-MRXNPFEDSA-N 425.920 4.737 0 50 IJAA CC(C)(C)OC(=O)Nc1ccc(CNC(=O)N=c2cc(-c3ccccc3F)o[nH]2)cc1 1875353196 XMYBJARWLCRSHF-UHFFFAOYSA-N 426.448 4.571 0 50 IJAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 839736 IKUFRUFHGONJOU-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1CCCc2ccccc21 1092789 IXLPYLFLKPBMSR-UHFFFAOYSA-N 426.925 4.734 0 50 IJAA CSc1ccc(C[C@@]2(CCC(=O)N3CC[C@@H](c4ccc(F)cc4)C3)CCC(=O)N2)cc1 11783487 YDONSPGXORCKAN-NLFFAJNJSA-N 440.584 4.535 0 50 IJAA CC(C)S(=O)(=O)c1ncc(CN(C)[C@@H](C)c2cccs2)n1Cc1ccccc1F 12434385 URWRHWFBQVCEKD-INIZCTEOSA-N 435.590 4.507 0 50 IJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3ccc5c(c3)OCCO5)CC4)ccc2s1 19113005 JESYLYIKTBASEO-IBGZPJMESA-N 449.576 4.617 0 50 IJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 20909093 YWWGRMJQPPBELL-UHFFFAOYSA-N 437.931 4.966 0 50 IJAA C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253596368 QMQIQBOGXYYATH-ZXYINAMASA-N 430.629 4.685 0 50 IJAA COc1ccc(CN(Cc2ccccn2)C(=O)c2cccs2)cc1OC[C@@H]1CCCO1 299779207 KEJLSTJIPQECAO-FQEVSTJZSA-N 438.549 4.552 0 50 IJAA C[S@](=O)CCNC(=O)NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 745269978 GSAYUXPQTWZHOL-KCEHZKJRSA-N 445.588 4.645 0 50 IJAA COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1 1104441 NWTIEDNGRVAIEX-UHFFFAOYSA-N 430.439 4.525 0 50 IJAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(Br)cc1 1146329 WKNCOXDCAICXES-UHFFFAOYSA-N 438.778 4.830 0 50 IJAA COc1ccc(C(=O)Oc2ccc(/C=C3/N=C(c4ccc(C)cc4)OC3=O)cc2OC)cc1 1166944 QKGTXPAFJXVLFE-KGENOOAVSA-N 443.455 4.576 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 1196196 OPDYCWJKLLQQCG-SNVBAGLBSA-N 428.113 4.748 0 50 IJAA Cc1ccsc1C(=O)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@H]1CCCO1 12166770 UEJCBERZFKGMMM-HSZRJFAPSA-N 436.577 4.894 0 50 IJAA COc1ccc(/C=C/CN2CCC[C@@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)cc1 12212832 LCJKIRWXYIGIAU-YZXKXSJDSA-N 439.625 4.958 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@@H](C)c2csc(C)n2)c1 12577243 QEGXPAVJLRNTFH-INIZCTEOSA-N 443.613 4.737 0 50 IJAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)CCCc2cccs2)C1 14965283 FSCHWAQUXUBWAD-RBUKOAKNSA-N 445.654 4.847 0 50 IJAA c1ccc2sc(CN3CCC[C@H](c4ccnc(SCCN5CCCC5)n4)C3)nc2c1 14993471 CTSAYQAVDDPVCZ-SFHVURJKSA-N 439.654 4.654 0 50 IJAA CC(C)NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 19645133 YXMIWLIDRUYDAM-XHSDSOJGSA-N 446.613 4.643 0 50 IJAA CC(=O)Nc1ccc(-n2ccc3c(cnc4c(-c5cccc(Cl)c5)c(C)nn43)c2=O)cc1 19962558 LKECMVOGKLTUMF-UHFFFAOYSA-N 443.894 4.621 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)CC[C@H]2CCCCO2)c1 20917888 XGYOKHVJFRIGPZ-OAQYLSRUSA-N 444.616 4.512 0 50 IJAA CCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21 100658290 PPKOHZDIGPXTGI-UHFFFAOYSA-N 429.314 4.830 0 50 IJAA C[C@H](O)c1cccc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)c1 102682062 JFAOHFRJMNEERR-AGRHKRQWSA-N 430.430 4.849 0 50 IJAA O=C(NC[C@H](O)c1c(Cl)cccc1Cl)c1cc2sc(N3CCCC3)nc2s1 225421965 WXWNSUUIGHLYRT-LBPRGKRZSA-N 442.393 4.728 0 50 IJAA C[C@H](CC(=O)N1CCC(Oc2cncc(Cl)n2)CC1)c1ccccc1C(F)(F)F 777875596 ODIASNULJVIKQU-CYBMUJFWSA-N 427.854 4.712 0 50 IJAA COc1ccc2c(c1)c(CC(=O)N1C[C@H]3CC[C@H]1C3)c(C)n2C(=O)c1ccc(Cl)cc1 917879819 KARCHGLVFRADSU-LPHOPBHVSA-N 436.939 4.854 0 50 IJAA CC(C)Cc1noc([C@H]2CCCN(Cc3cn(-c4ccccc4)nc3-c3ccncc3)C2)n1 952973604 FNBLIDVCPYDDPX-NRFANRHFSA-N 442.567 4.895 0 50 IJAA CO[C@@H]1CCC[C@]12CCCN(C(=O)C1CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC1)C2 1704299415 PJTBJVZOYCPZNF-YIXXDRMTSA-N 440.628 4.644 0 50 IJAA CCn1c(C(=O)N[C@](C)(CC(=O)O)c2ccc(Br)cc2)cc2ccccc21 2325824323 YEFWFGQOZDMYMC-OAQYLSRUSA-N 429.314 4.544 0 50 IJAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 676821 YIASIDWOFSVGSM-IBGZPJMESA-N 444.597 4.782 0 50 IJAA O=C(Nc1scc(-c2ccccc2)c1C(=O)NCc1ccco1)c1ccc2c(c1)OCO2 1055944 SECBTGFFTNJJNZ-UHFFFAOYSA-N 446.484 4.919 0 50 IJAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2C)cc1 1130720 SBFOFNCBBYHPBN-UHFFFAOYSA-N 437.352 4.918 0 50 IJAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Br 1182352 QAIFANLYCHTHLI-UHFFFAOYSA-N 444.656 4.931 0 50 IJAA Cc1ccccc1O[C@H]1C(=O)N(CCc2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2 1420961 PSJCOTJBQQQXBW-BJKOFHAPSA-N 435.907 4.951 0 50 IJAA CSc1nsc(SC)c1C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C 2791651 HTSNSSIORMDUQH-UHFFFAOYSA-N 444.957 4.584 0 50 IJAA COc1ccc(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)cc1F 12074440 XIHAZBBWTDXDAY-UHFFFAOYSA-N 442.575 4.853 0 50 IJAA COc1ccccc1[C@H]1CN(CCNC(=O)c2sccc2Cl)Cc2ccccc2O1 12128392 HVLDBZGHXOAWTP-OAQYLSRUSA-N 442.968 4.776 0 50 IJAA Cc1nc2cc(OCc3cc(C(=O)N4CCCC[C@@H]4c4cccnc4)no3)ccc2s1 12306780 BXTMOGAENWEIAZ-OAQYLSRUSA-N 434.521 4.934 0 50 IJAA Cc1ccccc1CSc1nnc([C@H](C)NC(=O)C2(c3ccc(Cl)cc3)CC2)n1C 12471211 YXWSXDGPJZSAQF-INIZCTEOSA-N 441.000 4.978 0 50 IJAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 12701613 IUFOGMMIGOSOAQ-FQEVSTJZSA-N 431.463 4.957 0 50 IJAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1cc(C)nc2ccccc12 12703927 KOTOCQZXSIITNK-UHFFFAOYSA-N 449.570 4.683 0 50 IJAA O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13134647 DMPKOXFQFUWYAR-UHFFFAOYSA-N 449.359 4.895 0 50 IJAA COC(=O)c1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 14961989 DLQHSZZPEQHEIB-QGZVFWFLSA-N 444.959 4.766 0 50 IJAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1cccc(-n2cccn2)c1 14985794 JLAAJVRIGVJLBV-NRFANRHFSA-N 442.485 4.562 0 50 IJAA Cc1nc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2CC(C)C)cs1 15072656 YKHOEHYGXZLXDZ-UHFFFAOYSA-N 436.006 4.575 0 50 IJAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1 55369357 XHQSAEPCKJDXJH-FQEVSTJZSA-N 443.469 4.950 0 50 IJAA CN(C)CCc1c2n(c3ccccc13)[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H]2c1ccccc1 101358571 RJLXFVRXSQEPTP-QSEAXJEQSA-N 434.580 4.514 0 50 IJAA COc1cc(Br)c(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1OC 584904419 RIZMQLCYQXOBMY-UGKGYDQZSA-N 437.422 4.695 0 50 IJAA O=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)N[C@@H]1C[C@H]1c1c(F)cccc1Cl 1875260069 HIXVRJQWEYMJTL-IAQYHMDHSA-N 439.800 4.756 0 50 IJAA O=C(N[C@H](CNC(=O)[C@H]1CC12CC2)c1ccc2ccccc2c1)c1cncc2ccccc12 1875361599 WLFXQHPVNZUUEJ-JWQCQUIFSA-N 435.527 4.775 0 50 IJAA O=C(Nc1ccc(Br)cc1I)c1ccc(Cl)cc1 626874 IQRJTJKNKJRTEC-UHFFFAOYSA-N 436.474 4.959 0 50 IJAA CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(C)cc1 1074712 PVYSLVKPQQZDDN-UHFFFAOYSA-N 431.359 4.767 0 50 IJAA Cc1cc(OC(=O)c2ccccc2)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21 1158567 OZCTUMNONPDOCI-UHFFFAOYSA-N 434.517 4.899 0 50 IJAA CC(C)(C)Nc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCCCC2)n1 2192103 POMIVUIRXMKGPO-UHFFFAOYSA-N 426.899 4.984 0 50 IJAA COc1cc2c(cc1NS(=O)(=O)c1ccc(N3CCCC3=O)cc1)oc1ccccc12 3627930 JQLNUVGBPKPGLL-UHFFFAOYSA-N 436.489 4.522 0 50 IJAA COc1ccc(CCC(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccccc3F)C2)cc1OC 11911976 KWSREOSIUSCFSE-GOSISDBHSA-N 437.515 4.572 0 50 IJAA CSc1nnc(CN(C)Cc2ccc(-c3cccc(Cl)c3)o2)n1C[C@@H]1CCCO1 12325568 MFPYWVXXKGBYHS-KRWDZBQOSA-N 432.977 4.724 0 50 IJAA O=C1N/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1Cc1ccc(Br)cc1 13942165 GBJRUEXSSCWXNB-VIZOYTHASA-N 426.097 4.849 0 50 IJAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14752053 LNZAMVOPFTVFTE-WIOPSUGQSA-N 432.608 4.751 0 50 IJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1ccccc1F)CC3 14965213 FNRDGAPYDUXYPR-LJQANCHMSA-N 445.563 4.584 0 50 IJAA CC[C@@H](C)CC(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23582061 BEZHDVGEWHMJEN-KBMIEXCESA-N 442.623 4.586 0 50 IJAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 25579578 NILJCKULXNOTME-AWEZNQCLSA-N 428.788 4.895 0 50 IJAA COc1ccccc1N1CCN(CC(=O)N2c3cc(C)c(C)cc3[C@@H](C)CC2(C)C)CC1 169681400 LSIQBMAVNKOQMG-NRFANRHFSA-N 435.612 4.753 0 50 IJAA O=C(Nc1cccc(C(=O)NCC[C@@H]2CCCNC2)c1)Nc1ccc(Cl)c(Cl)c1 170676945 URSBPRXLOZKHQN-AWEZNQCLSA-N 435.355 4.757 0 50 IJAA COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 263585124 FIPZHMYULRBOHA-GOSISDBHSA-N 436.847 4.504 0 50 IJAA biogenic Cc1cc2c(N3CCC[C@H]3C(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)ncnc2s1 432760031 YEIPZHFMLDNWEG-MSOLQXFVSA-N 440.544 4.526 0 50 IJAA Cc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)Cc1cccc(OCc2cccnc2)c1 771149768 OLSXEWXCYBEBON-KRWDZBQOSA-N 438.911 4.735 0 50 IJAA Cc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)NCc2ccc(CN(C)C)c(F)c2)c1 1875254444 YFOJWRYAQMYAHY-AREMUKBSSA-N 449.570 4.641 0 50 IJAA CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)Cc1cccc(N2CCCC2)c1 1875342307 KRCQWEGDJXPJSR-HHHXNRCGSA-N 445.632 4.954 0 50 IJAA O=C1c2cccc(Cl)c2CCN1CCNc1nc(-c2ccccn2)nc2sccc12 1875362659 OICJDNKUUAAOHI-UHFFFAOYSA-N 435.940 4.517 0 50 IJAA CC[C@@H]1CCC[C@@H]1C(=O)N=[S@@](C)(=O)C1CCN(C(=O)CC(C)(C)c2ccccc2)CC1 2332239122 XKDWTSQUOSJJEZ-CSGSPXDWSA-N 446.657 4.796 0 50 IJAA Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(I)cc3C)cc2)n1 1052480 NYGZPGJBENATGK-UHFFFAOYSA-N 431.277 4.654 0 50 IJAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc2ccccc2c1 1146047 ZFKCRBOCQGEAHL-UHFFFAOYSA-N 446.313 4.880 0 50 IJAA CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1OCc1ccccc1 2058763 JLCDIOZXYKVTEB-JOCHJYFZSA-N 440.565 4.532 0 50 IJAA CCOC(=O)[C@@]1(C)C(Br)=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccccc1 2199192 OPCGRJGNCWNSTG-HXUWFJFHSA-N 449.732 4.727 0 50 IJAA COc1ccc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1Br 2884630 LRDPPCPZXGULKB-UHFFFAOYSA-N 439.309 4.891 0 50 IJAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1C(F)(F)F 8857615 XANYVMCXWPYWKH-UHFFFAOYSA-N 426.394 4.874 0 50 IJAA COC(=O)c1sc2nc(CN(C)Cc3ccco3)ccc2c1NC(=O)C1CCCCC1 12206888 JLDQYMWAUIIIBV-UHFFFAOYSA-N 441.553 4.827 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C3CC3)on2)c1OC 12593428 LUOWJXLOBHTGDL-XMMPIXPASA-N 443.503 4.838 0 50 IJAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(OCc2ccccc2)cc1 12860840 DCAJOPIRATXSKF-UHFFFAOYSA-N 431.561 4.993 0 50 IJAA O=C(C[C@@H](c1ccccc1)c1cc(Cl)ccc1O)N1CCN(Cc2ccccc2)CC1 16361724 LGALQIJNMPNPHA-QHCPKHFHSA-N 434.967 4.912 0 50 IJAA Cc1cc(NC(=S)NCCN2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1F 16393434 IWDNVEXDSLBGRT-UHFFFAOYSA-N 441.403 4.550 0 50 IJAA O=C(c1cc(-c2ccc(O)cc2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20137448 JVVCUYPJXYLHNK-UHFFFAOYSA-N 439.515 4.595 0 50 IJAA Cc1cncn1C1CCN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC1 170600586 COENHJVBZGFGDJ-UHFFFAOYSA-N 431.565 4.837 0 50 IJAA Cc1cc(=O)c(C(=O)O)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccc3nccnc3c1)C2 299776781 HFEPWWSLCUBBRV-HXUWFJFHSA-N 449.919 4.830 0 50 IJAA O=C(COC(=O)c1cnc(Nc2ccccc2)nc1C(F)(F)F)c1ccc(Cl)o1 1875338737 JVMDCJYEUSUQHE-UHFFFAOYSA-N 425.750 4.525 0 50 IJAA CC1=C(C(=O)N(C)c2ccccc2)[C@@H](c2cc(C(F)(F)F)ccc2F)N(C)C(=O)N1C 2325828294 DBJRFPGLMRVRRY-LJQANCHMSA-N 435.421 4.820 0 50 IJAA CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc1 659123 NXELNXANWVTAOP-UHFFFAOYSA-N 429.270 4.832 0 50 IJAA COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C 1077048 VQVMRCMYOJLPSJ-UHFFFAOYSA-N 430.533 4.889 0 50 IJAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 1123615 PXFUDOYGMQANLH-OAHLLOKOSA-N 437.521 4.836 0 50 IJAA CSc1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1132086 FFIINIHKVRCMSU-UHFFFAOYSA-N 442.562 4.606 0 50 IJAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCOCC2)cc1Cl 1184923 ARYHVCUTVSGFGG-UHFFFAOYSA-N 449.938 4.990 0 50 IJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)sc2nc(CN(C)CCc3ccccc3)ccc12 14882703 FBNOCQPHIBAHGZ-MRXNPFEDSA-N 439.581 4.742 0 50 IJAA CN1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2Cl)CC1 16189139 QWWRPAUAKQKSBS-UHFFFAOYSA-N 435.955 4.923 0 50 IJAA CC[C@H]1CCc2c(sc(NC(=O)C[C@@H](C)CC(=O)O)c2C(=O)NC2CCCCC2)C1 17099165 IDECLVYFZUWTPH-CABCVRRESA-N 434.602 4.765 0 50 IJAA Cc1cc(C)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 19774777 XQNLYDGDHWFUID-UHFFFAOYSA-N 434.605 4.708 0 50 IJAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Cl)cc1Cl 22171122 ISJPNIVDXQTUMG-QGZVFWFLSA-N 440.714 4.922 0 50 IJAA COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc(OC)c1O 253399983 DNLCHNBAJUVYQQ-QGZVFWFLSA-N 444.439 4.624 0 50 IJAA biogenic Cc1ccc2nc([C@H](NCc3cc4ccccc4nc3N3CCOCC3)C(C)C)[nH]c2c1 952964882 BZDXZYLOMJLQSD-XMMPIXPASA-N 429.568 4.743 0 50 IJAA COc1ccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)cc1Oc1cccc(OC)c1CN 1857702449 BPKMZGDGBQOFEB-OAQYLSRUSA-N 446.547 4.975 0 50 IJAA Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2)c2ccccc12 1875313335 KTEPNBHJTZQVPS-XMMPIXPASA-N 444.556 4.677 0 50 IJAA CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 2332237433 RINUOKPTPZOUBD-SDXDJHTJSA-N 430.504 4.500 0 50 IJAA COC(=O)c1ccc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1 1003097 VCTXPPKLYIGACC-UHFFFAOYSA-N 436.418 4.681 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cc(Cl)ccc2C)cc1 1171488 JQJLXOXKSYJWBJ-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA CSc1nnc(CCNC(=O)C(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1 11785375 BDWUXVNVDWDUBS-UHFFFAOYSA-N 446.551 4.619 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2cccc3ccccc23)N1 12203147 XNGUNWIYFVBWTP-RBISFHTESA-N 444.550 4.967 0 50 IJAA O=C(NCC(c1ccccc1)c1ccccc1)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12298314 BVUDPXLRRITGMM-DEOSSOPVSA-N 444.550 4.555 0 50 IJAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 19912992 MTQPKXXLQKUAQY-HNNXBMFYSA-N 434.751 4.547 0 50 IJAA O=C(N[C@@H](CC(=O)N1CCOc2ccc(F)cc21)c1ccccc1)c1ccccc1Cl 446512269 ZBJRQRQKXHYTPF-FQEVSTJZSA-N 438.886 4.766 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccccc1Br 671085 YXMZSFTWMYLVJK-UHFFFAOYSA-N 449.301 4.641 0 50 IJAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)nc21 877540 IJECWSLZKLZOMN-UHFFFAOYSA-N 434.550 4.730 0 50 IJAA CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)nc(N)c23)CO1 1068194 QSVGGJQTOFVSPU-HXUWFJFHSA-N 449.001 4.899 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2C)cc1 1220811 WQZQGPQIOBEWFP-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CC(C)COc1ccc(-c2nc3s/c(=C\c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1 2985968 TVTWBRYVIJDMDR-ZDLGFXPLSA-N 446.359 4.707 0 50 IJAA O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc(OCc2ccccc2)cc1 6457313 XGPCVYHFUDLAKF-UHFFFAOYSA-N 442.338 4.550 0 50 IJAA CC1(C)C[C@H](C(=O)NC[C@@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)CCO1 12039916 SCFCFCACASFSRQ-SJORKVTESA-N 433.470 4.997 0 50 IJAA O=C(c1cncs1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12455905 UMTAXOORYDUDSN-LJQANCHMSA-N 428.579 4.648 0 50 IJAA COc1cc(CN2CCC(CO)(C[C@@H]3CCCCO3)CC2)ccc1OCc1ccccc1 12586213 ACILSCYFXFWLDX-DEOSSOPVSA-N 439.596 4.808 0 50 IJAA O=C(CC1=CCCCC1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12710895 JZCWWLCUPOOCDF-MHZLTWQESA-N 436.640 4.764 0 50 IJAA CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)C[C@H]1COc2ccccc2O1 14980903 GLAPRSNXGLWSDU-NRFANRHFSA-N 427.504 4.522 0 50 IJAA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 16361622 BUTBJTBZJATRNS-HSZRJFAPSA-N 431.467 4.671 0 50 IJAA CC(C)NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CC[C@H](C(C)(C)C)C2 19648093 YPGFTJHFUXAJDQ-ARFHVFGLSA-N 448.629 4.867 0 50 IJAA C[C@H]1CN(Cc2ccccc2)CC[C@H]1NCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 481193373 UYMMYXWWTNRDFF-HNAYVOBHSA-N 439.909 4.798 0 50 IJAA O=S(=O)(Nc1ccc(-c2noc(C(F)F)n2)cc1)c1csc2ccc(F)cc12 2325738060 OYPJDTZQKIGYBN-UHFFFAOYSA-N 425.413 4.829 0 50 IJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccccc1 857850 RNLWVGZEAODGGN-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccc(F)cc1 1107195 GRADHLHMNDBEMY-UHFFFAOYSA-N 439.483 4.722 0 50 IJAA CCOc1cc(CO)cc(I)c1OCc1cccc2ccccc12 1113386 IDTGANHWZMFTMP-UHFFFAOYSA-N 434.273 4.914 0 50 IJAA COc1ccc(CN(C(=O)Cn2ccc(C)n2)C2CCCC2)cc1OCc1cccs1 11997720 LQTBUEGYSJZCNH-UHFFFAOYSA-N 439.581 4.812 0 50 IJAA CCOC(=O)N1CCC(N2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)CC1 14992597 NESTYJPTBWDKLA-UHFFFAOYSA-N 430.570 4.547 0 50 IJAA Cc1cccc(C(=O)Nc2ccccc2C(=O)N2CCc3c(ncn3-c3ccccc3)C2)c1 482672452 KYLUXAZEXAYVTI-UHFFFAOYSA-N 436.515 4.632 0 50 IJAA O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NC[C@@H](O)c1c(Cl)cccc1Cl 2325727026 WGOVCWMYUBHSCJ-OGECGYFKSA-N 443.330 4.830 0 50 IJAA O=C(Nc1cccnc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1109456 VGWLNUBYZKWFBS-UHFFFAOYSA-N 443.528 4.729 0 50 IJAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)o1 11662746 GTWFKEQBUOLDEG-LJQANCHMSA-N 443.503 4.927 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)c(OC)c1 14978896 QVOYDBZITHGKCH-GOSISDBHSA-N 430.976 4.666 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCC2 19642479 UEJWMNPFZLNAEQ-LSDHHAIUSA-N 444.940 4.748 0 50 IJAA CCc1nn2c(ncc3c(=O)n(-c4ccc(C(C)=O)cc4)ccc32)c1-c1ccc(F)cc1 19821373 MBXAVCIYTXCHMJ-UHFFFAOYSA-N 426.451 4.605 0 50 IJAA O=C(N[C@H]1CCc2c(Cl)cccc21)c1nc(Br)ccc1Br 170611122 YQDZPXZVLOJDJQ-LBPRGKRZSA-N 430.527 4.677 0 50 IJAA O=C(c1ccc(N2CCCCCC2)nc1)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1 170623579 ZUSWTWGLBNODBY-HSZRJFAPSA-N 427.976 4.701 0 50 IJAA Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]3[C@H]2c2ccco2)cc1 238923543 OSIPTGSIYCIGGH-AQNXPRMDSA-N 442.393 4.658 0 50 IJAA CCOc1cc(CNC[C@@H]2C[C@](C)(CO)N(CC)[C@@H]2c2ccc(Cl)cc2)ccc1OC 1615636626 QBMBIZZHRXAJPI-BUUDZMLXSA-N 447.019 4.671 0 50 IJAA Oc1nc(CN2CCC(c3nc4cccc(F)c4[nH]3)CC2)nc2cc(C(F)(F)F)ccc12 1875259721 KQVIFNJUDDRWPY-UHFFFAOYSA-N 445.420 4.749 0 50 IJAA COc1ccc(-n2c(Cn3cc(-c4ccc(OC)c(F)c4F)nn3)nc3ccccc32)cc1 1875342162 ASTNCYRCIHVJPT-UHFFFAOYSA-N 447.445 4.628 0 50 IJAA Cc1ccc(S(=O)(=O)c2c(N)n([C@@H](C)c3ccccc3)c3nc4ccccc4nc23)cc1 636268 OHVACOWYDDFIAC-KRWDZBQOSA-N 442.544 4.917 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(OC)c3OC)c2C(N)=O)C1 679862 AKSTXEPWTORWPM-CYBMUJFWSA-N 430.570 4.658 0 50 IJAA COc1ccc(CN2CCC[C@H](C(=O)c3ccc(SC)cc3)C2)cc1Cn1cccn1 11843613 PENGFPGDYHZNAP-NRFANRHFSA-N 435.593 4.757 0 50 IJAA Cc1nn(C)c(C)c1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cc(F)ccc1F 12194620 GVDLIUOLAXIVDK-SANMLTNESA-N 448.517 4.903 0 50 IJAA CC1(C)C[C@@H](C(=O)N2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)CCO1 12246748 OIFZGOFMQPGKDB-NRFANRHFSA-N 446.595 4.585 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CCc2ccncc2)CC1 12305559 LLHKVXVQMYXXLP-UHFFFAOYSA-N 442.607 4.659 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360221 WKWXSZIKUINBBA-UHFFFAOYSA-N 432.863 4.893 0 50 IJAA CCc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)s1 17097427 IAGPCAYDRACDMZ-UHFFFAOYSA-N 431.355 4.761 0 50 IJAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(Cc2ccc3c(c2)CCO3)C1 20775829 PCGYICPLFIXXFN-QFIPXVFZSA-N 432.593 4.787 0 50 IJAA Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C)c(-c3ccccc3Cl)c2n1 23114916 GJZZCAIXSNQROI-UHFFFAOYSA-N 431.971 4.989 0 50 IJAA CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@@H]1c1c(Cl)cccc1Cl 25560766 BOJVRARLNLUTKF-GOSISDBHSA-N 444.318 4.745 0 50 IJAA COc1ccc(-c2ncc(CN3CCC[C@H](C(=O)c4ccccc4SC)C3)cn2)cc1 55575715 UMKHZTAEXBNGLV-FQEVSTJZSA-N 433.577 4.969 0 50 IJAA CCOC[C@H]1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 477607919 QIWBFTYTJCWFMF-AWEZNQCLSA-N 433.430 4.716 0 50 IJAA O=C(O)[C@H]1CS[C@@H](c2ccncc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527806 CMKZMTNNTXKISG-YADHBBJMSA-N 432.501 4.531 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](CCN(C)C)C3)c12 1303475362 BUYFTBZXINLLJI-OAHLLOKOSA-N 446.473 4.631 0 50 IJAA CN(C(=O)CC1(C(F)(F)F)SCCS1)[C@@H](c1ccc(Cl)cc1)c1cnccn1 1875257350 RBQOTNYCKSEJAD-INIZCTEOSA-N 447.935 4.807 0 50 IJAA CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Cl)c1 837410 WJDPUPGEAOZSEI-UHFFFAOYSA-N 428.897 4.596 0 50 IJAA O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc(Br)s1 1121426 PLYCLYFLSJQWBZ-UHFFFAOYSA-N 427.279 4.564 0 50 IJAA CC[C@H](Oc1ccccc1)C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(=O)OC(C)C 2737720 SZBOVYFCGLUDSF-KRWDZBQOSA-N 447.553 4.983 0 50 IJAA Cc1nn(-c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c(=O)c2ccccc12 12444835 OHHSBCCULJKRAL-UHFFFAOYSA-N 437.543 4.789 0 50 IJAA O=C(c1nc2sccn2c1CN1CCCC[C@H]1c1nccs1)N1CCCCCCC1 12445942 SZWWIEONGAJXSU-KRWDZBQOSA-N 443.642 4.986 0 50 IJAA COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)cc(OC)c1 15066152 XPCGYVGLWJFHEU-MRXNPFEDSA-N 430.932 4.628 0 50 IJAA CSc1ncc(CN2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)cn1 15068566 NJCJZONLOMGLHJ-IBGZPJMESA-N 432.593 4.508 0 50 IJAA O=C(c1cccn1C1CC1)N1CC[C@@H](N(Cc2ccccc2)C(=O)c2cccn2C2CC2)C1 170611331 KCEOLQAARCIOTH-HSZRJFAPSA-N 442.563 4.517 0 50 IJAA O=C1Nc2ccccc2[C@]12Oc1ccccc1[C@@H]1CC(c3ccccc3OC(F)F)=NN12 226241786 IVTPVLVQXKGBMG-CYFREDJKSA-N 433.414 4.637 0 50 IJAA c1ccc(-n2ncnc2[C@H]2COCCN2c2nc(-c3cccs3)nc3ccccc23)cc1 253419353 IOMNQCWQPCQLHW-HXUWFJFHSA-N 440.532 4.517 0 50 IJAA C/C=C/c1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(O)c(OC)c2)c(OC)c1 261492832 HLYFNJXUVYHODL-JXYMISIXSA-N 446.496 4.531 0 50 IJAA biogenic O=S(=O)(Nc1ccccc1[C@H](O)C(F)(F)F)c1csc(-c2ccc(Cl)cc2)n1 758164518 KVNPGLSCXJDYKA-HNNXBMFYSA-N 448.875 4.860 0 50 IJAA Cc1cc(NC(=O)NCC2(c3ccc(C(C)(C)C)cc3)CCC2)ccc1NS(C)(=O)=O 2325735765 YONYYLHDTTUGSI-UHFFFAOYSA-N 443.613 4.907 0 50 IJAA CN1Cc2cc(NC(=O)c3cc(-c4ccccc4)nc4onc(C5CC5)c34)ccc2NC1=O 2325741788 ZRXBBKJZNTVAOY-UHFFFAOYSA-N 439.475 4.997 0 50 IJAA O=S(=O)(Nc1cccc(SC(F)(F)F)c1)c1ccc(Br)c(O)c1 2325852458 GWWFXVYFJKWVJR-UHFFFAOYSA-N 428.251 4.567 0 50 IJAA COc1ccc(Cc2nn(-c3ccccc3)c(N)c2-c2ccc(OC)c(OC)c2)cc1OC 863740 DZIIOCXFOKNQTI-UHFFFAOYSA-N 445.519 4.747 0 50 IJAA COc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccccc2)cc1 9296384 JMPZBUSNUOGLQQ-ROUUACIJSA-N 436.581 4.825 0 50 IJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccccn2)c(F)c1 12208223 RUVGZLJYQWWBDP-AREMUKBSSA-N 429.495 4.818 0 50 IJAA CC(=O)c1cccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1 12449388 KQXAUPWOOWXHPH-UHFFFAOYSA-N 429.520 4.927 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 169621130 LSOKKFCFJNJEJV-QFIPXVFZSA-N 432.911 4.610 0 50 IJAA COc1ccc(-c2noc(CC3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)n2)cc1 169754673 ONAFZWUVSCHRGD-UHFFFAOYSA-N 441.915 4.502 0 50 IJAA C[C@H](CCC(=O)NC1CC1)[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@@]12C 334161605 DYVCWIDNNCVUOG-YTMZJMKVSA-N 431.661 4.672 0 50 IJAA O=C(O)COc1ccccc1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1cccc(F)c1 409415587 RADCNDCVFYWAHW-LJQANCHMSA-N 444.462 4.766 0 50 IJAA C[C@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@@H]2CCCO2)CCC12CCOCC2 461252050 ZAZUPQBJJONNHH-CTNGQTDRSA-N 432.568 4.673 0 50 IJAA Cc1ccncc1C(=O)N[C@H](CNC(=O)c1cccc2[nH]ccc12)c1ccc2ccccc2c1 1875359279 ZYIXSWBKPRPCTE-AREMUKBSSA-N 448.526 4.926 0 50 IJAA CC(=O)NCc1ccc([C@@H]2CCCN2CC(=O)N2c3ccccc3CCc3ccccc32)o1 2325748800 RZTSLOZOUDORHQ-VWLOTQADSA-N 443.547 4.516 0 50 IJAA O=C(N[C@@H]1CCCC[C@@H]1CNC(=O)[C@H](F)CC1CCCCC1)c1cc2c(o1)CCCC2 2325824947 WVFFPIUWDFDYNM-NJDAHSKKSA-N 432.580 4.872 0 50 IJAA CC(C)(C)c1ccc(COn2c(=O)c(-c3cc4ccccc4o3)[n+]([O-])c3ccccc32)cc1 1110513 FLQRXZVDBKNPFY-UHFFFAOYSA-N 440.499 4.974 0 50 IJAA CCc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccncc2)cc1 1146294 NQKOXPMTPSEDET-UHFFFAOYSA-N 433.512 4.762 0 50 IJAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(I)cc1 1172634 CQJXHSLFJVEZIF-UHFFFAOYSA-N 448.285 4.857 0 50 IJAA CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCC2 1213119 XXDWITFZCIHFLH-UHFFFAOYSA-N 436.533 4.905 0 50 IJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4ccccc4)cc3N2)cc1 1215199 AOKRQZLDJMOVIE-QUCCMNQESA-N 444.457 4.525 0 50 IJAA CCOc1nc(N(c2ccccc2)c2ccccc2)nc(-n2cc(-c3ccccc3)nn2)n1 1422299 JRWCFKKNJVSKEQ-UHFFFAOYSA-N 435.491 4.988 0 50 IJAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1 9232068 QPQWKFRPOXJQTF-WOJBJXKFSA-N 434.609 4.934 0 50 IJAA COc1ccc2ccccc2c1CN1CCC2(CC1)C[C@H]2C(=O)NCCc1ccccc1 11980369 NHSKZAAVBQGQPP-VWLOTQADSA-N 428.576 4.809 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)CCn2cccn2)CC1 12210291 GAYAYPTVFXGIKO-GOSISDBHSA-N 437.506 4.569 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1cccc(F)c1 12247897 ZWAKXGLTIMEEFR-CQSZACIVSA-N 441.528 4.849 0 50 IJAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C2CCN(Cc3cccnc3)CC2)C1 12318497 ZUQANIHSSNKGHM-NDEPHWFRSA-N 449.639 4.714 0 50 IJAA CC1(C)[C@H]2CC=C(CN3CCC(O)(c4ccc5oc(C(=O)N6CCCC6)cc5c4)CC3)[C@@H]1C2 14991860 UOZJHTZHGASRMG-GMAHTHKFSA-N 448.607 4.945 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2scc(-c3ccc(C)c(C)c3)c2C(N)=O)[C@H](C(=O)O)C1 17094925 NNCIMAJJANOBSR-IAGOWNOFSA-N 426.538 4.517 0 50 IJAA C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OC[C@H]1CCCO1 21999867 BBKDWPHJZANJGB-RDTXWAMCSA-N 428.872 4.565 0 50 IJAA biogenic,in-vitro Cc1sc(-n2c(C)ccc2C)c(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1C 170597527 FZMUHPDAUGNJOT-INIZCTEOSA-N 430.595 4.667 0 50 IJAA CCOc1cc(CN(Cc2ccccc2C)[C@H](C)COC)ccc1OCCn1ccnc1 952980438 JTSRHCXHGOUMGK-JOCHJYFZSA-N 437.584 4.706 0 50 IJAA O=C(CCCc1ccc2c(c1)CC(=O)N2)Nc1ccc2c(c1)CCN2Cc1ccccc1 1875263365 AJXZQUNKHZWDGK-UHFFFAOYSA-N 425.532 4.705 0 50 IJAA CCOC(=O)CSc1sc(C(=O)OCC)c2c1C(=O)C[C@H](c1ccc(OC)cc1)C2 2080317956 MKCRPGUDMPYLTL-CQSZACIVSA-N 448.562 4.501 0 50 IJAA CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 633447 OENXEJYCEMDFKA-UHFFFAOYSA-N 445.544 4.824 0 50 IJAA O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)OC1CCCCC1 952349 INAMPPNCPHKAAS-UHFFFAOYSA-N 447.354 4.763 0 50 IJAA Cc1cccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 1171408 PVVOCUUQMNOYLR-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA O=C1C[C@H](Sc2nc(-c3ccccc3)n[nH]2)C(=O)N1c1ccc(Oc2ccccc2)cc1 1248241 FFOQLSDMDKSOHE-FQEVSTJZSA-N 442.500 4.688 0 50 IJAA COc1cccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3C)C2=O)c1 8451290 UKNOOQNCDAAQHD-LICLKQGHSA-N 433.327 4.872 0 50 IJAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(I)cc1 8980314 CGKGEZDTSORSSJ-UHFFFAOYSA-N 443.240 4.909 0 50 IJAA O=C(c1ccc(-n2cccn2)cc1)N1CCC(n2c([C@@H]3CCCO3)nc3ccccc32)CC1 11785135 HIOIXOQAPVTQRV-DEOSSOPVSA-N 441.535 4.551 0 50 IJAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(C2CC(C)(C)CC(C)(C)C2)CC1 12300398 JGJOPUZSABZZMA-UHFFFAOYSA-N 446.632 4.520 0 50 IJAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1 12439735 SUGQUTAFFVPANW-HGJFNOKFSA-N 430.552 4.560 0 50 IJAA COCc1cc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)ccc1OC 12744482 VZCBNSOFBYOTBH-OAQYLSRUSA-N 434.536 4.952 0 50 IJAA CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)O)cccc12 14982711 CEPGVMDMVJGHFQ-UHFFFAOYSA-N 434.602 4.780 0 50 IJAA biogenic,in-vitro COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1 16246781 VKSVJQOJUSUALE-UHFFFAOYSA-N 437.543 4.868 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 19645166 WBVJKQKVGKIRCQ-PVAVHDDUSA-N 446.613 4.765 0 50 IJAA CSc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20102445 ZMTKYPLYXWEOOZ-UHFFFAOYSA-N 438.618 4.504 0 50 IJAA CC(=O)NCCCCCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1 39317733 JTMNOZTYOUZRLK-UHFFFAOYSA-N 425.523 4.963 0 50 IJAA CCCC[C@H]1CN(CCC(=O)N[C@H](c2cccnc2)C(F)(F)F)Cc2ccccc2O1 104368874 ZZVJVSVZLCECIQ-SIKLNZKXSA-N 435.490 4.645 0 50 IJAA Cc1cc([C@](C)(O)CNC(=O)Nc2cc(C(F)(F)F)ccc2Br)c(C)o1 225522342 XLGCDWMWXIDTFL-MRXNPFEDSA-N 435.240 4.707 0 50 IJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230016442 GXKIREHZUOTFOE-RBZQAINGSA-N 446.478 4.666 0 50 IJAA 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)C[C@](C)(O)[C@@H]32)C1 257350274 WBDZTYXCQAXFQG-VQOZXHPCSA-N 434.617 4.890 0 50 IJAA CC[C@@H](NC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)c1nc(C)cs1 777725169 GXCMWINKFXUUHK-NVXWUHKLSA-N 445.589 4.501 0 50 IJAA COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC[C@@H](O)c2cccc(F)c2)cc1 921084452 JVTDDCDGEMNARK-XMMPIXPASA-N 432.495 4.765 0 50 IJAA Cc1cc(NC(=O)c2ncoc2[C@@H]2CCCO2)n(-c2cc(C(F)(F)F)ccc2Cl)n1 1318616821 NEBMWRHDTIPUDO-AWEZNQCLSA-N 440.809 4.945 0 50 IJAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1onc2ccccc12 1875321337 FAHZHKJMQOADDE-UHFFFAOYSA-N 425.448 4.528 0 50 IJAA COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(Cl)c(Cl)c2)cc1 944359 ISKZTDFXKCJTTR-SFHVURJKSA-N 430.295 4.521 0 50 IJAA CCc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 1204987 IEWUAAMPTKNNRQ-UHFFFAOYSA-N 426.513 4.531 0 50 IJAA CCOC(=O)COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=O)c1cccs1 9489451 PQQYSVSNHZFDDV-HXUWFJFHSA-N 434.517 4.682 0 50 IJAA O=C(c1cn(Cc2cccc(C(F)(F)F)c2)nn1)N(Cc1ccccc1)CC1CCC1 11999348 RFAWQFAPKWJQSA-UHFFFAOYSA-N 428.458 4.788 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccc(OC)c1)N2 12845747 SGTKAQYEFNTGPF-SUMDDJOVSA-N 436.478 4.957 0 50 IJAA FC(F)(F)c1cccc(N2CCN([C@@H]3CCCN(CCCc4ccccc4)C3)CC2)c1 23372893 VYHQTRLWAVDUSN-XMMPIXPASA-N 431.546 4.925 0 50 IJAA Cc1cccc(C)c1-n1nnnc1[C@@]1(N2CCN(c3ccccc3)CC2)CCCC[C@H]1C 55525175 CNKKXHSLIOKGMY-ATIYNZHBSA-N 430.600 4.507 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239235498 WBVJKQKVGKIRCQ-HYVNUMGLSA-N 446.613 4.765 0 50 IJAA CCO[C@H](C)c1noc(CN2CCC[C@H]2c2nc(-c3ccccc3C(F)(F)F)c[nH]2)n1 252674231 RVKRKRSPEZAAIH-DYVFJYSZSA-N 435.450 4.913 0 50 IJAA O=C(c1ccccc1)N1CCC(NC(=O)N2C[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)CC1 486781277 RPYCNXMHXHHQLJ-UBFVSLLYSA-N 431.580 4.659 0 50 IJAA CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 717230 QTQXCUKSGDAYPY-UHFFFAOYSA-N 449.503 4.530 0 50 IJAA O=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 819811 LUNNZZCKEHYXER-UHFFFAOYSA-N 425.469 4.863 0 50 IJAA CN(Cc1cc(C2CC2)[nH]n1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 11935937 XREPHZGSYVZDMX-UHFFFAOYSA-N 441.535 4.560 0 50 IJAA COc1ccc(-n2ccnc2CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)cc1 12301060 ODMKRDFZDLSMAT-LJQANCHMSA-N 436.531 4.651 0 50 IJAA COc1c(C)cc(C(=O)[C@H]2CCCN(Cc3ccc(Oc4ncccn4)cc3)C2)cc1C 12302410 NFTYPUCRQOSTLA-NRFANRHFSA-N 431.536 4.989 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 19641783 RRMPMONTFVXXLA-OIISXLGYSA-N 444.597 4.541 0 50 IJAA COc1cc(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)cc2c1OCO2 20515812 RQHPJOUGGLDOHI-MRXNPFEDSA-N 447.491 4.908 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 136521074 NLZCXAXJWQROJP-RNIPGJKVSA-N 441.549 4.812 0 50 IJAA Cc1cccc(C)c1OCC(=O)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1 170599493 KSCJKESMEXPSRE-UHFFFAOYSA-N 425.479 4.757 0 50 IJAA CC(C)n1ncnc1CNc1cc(C(F)(F)F)nc2c(F)cc(Br)cc12 225533983 ILTXRIGBDVQFAP-UHFFFAOYSA-N 432.219 4.940 0 50 IJAA O=C1CCCC[C@H]1[C@H]1CCCCCN1C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 444538826 DBUPJUXDWZAOBO-LAUBAEHRSA-N 441.522 4.783 0 50 IJAA Cc1ccc(-c2nc(CNC(=O)c3cc(-c4ccccc4)nc4c3c(C)nn4C)co2)cc1 465183608 IMMVSXKVBQCPDN-UHFFFAOYSA-N 437.503 4.837 0 50 IJAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)C[C@H]2CCO[C@H](C(C)C)C2)c1 782025597 NPHQALOVHJYONF-GPUOULLFSA-N 425.569 4.599 0 50 IJAA C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 1857525333 STPSRYKELIQVSH-XSKMXEGGSA-N 432.645 4.909 0 50 IJAA CC(C)[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1CC1 2325861030 CRPLXWFTVAZBLN-RUZDIDTESA-N 425.536 4.706 0 50 IJAA COc1ccc(Cc2nnc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)s2)cc1 1133407 MPJREFIOUQCZQM-LLVKDONJSA-N 438.336 4.850 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 2979557 ALTFVNPVUHPMMT-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 9226944 JMBNLDKDNSISPX-KRWDZBQOSA-N 434.517 4.583 0 50 IJAA O=C(Cc1cscn1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12279424 KYXBWEXYGRGJBU-HXUWFJFHSA-N 441.560 4.611 0 50 IJAA CCc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)on1 12386347 YFJGPIPZYRLTCM-UHFFFAOYSA-N 437.471 4.659 0 50 IJAA CCN(Cc1cccn1-c1ccccn1)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 12441062 QMBPNUFXIBNIBI-DEOSSOPVSA-N 432.612 4.658 0 50 IJAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc2c(c1)OCO2 14975308 NUFIVTGISWDEBR-RUZDIDTESA-N 426.472 4.693 0 50 IJAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(C(=O)c1ccoc1)C2 14989641 SXWPELQUNPOERC-LJQANCHMSA-N 433.504 4.705 0 50 IJAA CN(C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)CCC(=O)c1ccccc1 15067812 LAIOMRGOACKRCH-OAQYLSRUSA-N 426.988 4.716 0 50 IJAA O=C(c1cccc(Br)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 18271155 CZSRMDCNRFCWOP-UHFFFAOYSA-N 430.733 4.613 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)N4CCCc5ccccc54)c(=O)c23)C1 936978 TXHOCEZDVDPEPU-KRWDZBQOSA-N 435.593 4.588 0 50 IJAA O=C(Nc1ccccc1NS(=O)(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1 1080295 QRJLOJMKTIVKFG-UHFFFAOYSA-N 434.439 4.900 0 50 IJAA Cc1cccc(CN(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 1161059 LWTWTJNCUVQXLZ-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1 1174775 MVZSAKWMRBUICI-UHFFFAOYSA-N 433.489 4.726 0 50 IJAA O=C(OCCOCCOC(=O)c1c[nH]cc1-c1ccccc1)c1c[nH]cc1-c1ccccc1 1618104 MWPWHBVKXWQVOZ-UHFFFAOYSA-N 444.487 4.707 0 50 IJAA COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)c(Cl)c1Cl 2842171 SHXXFYPNHLQYGT-UHFFFAOYSA-N 440.801 4.867 0 50 IJAA CCSc1ncc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cn1 12314913 TXSIVWHNMPTYKC-JOCHJYFZSA-N 449.580 4.769 0 50 IJAA COc1ccccc1S(=O)(=O)N(C)[C@@H](c1ccccc1)c1ccccc1Br 1464433341 NJYUDCALOCISBB-NRFANRHFSA-N 446.366 4.868 0 50 IJAA CCCN(CCC)C(=O)CCCc1nc(-c2ccco2)nn1Cc1cc(F)ccc1F 1875349017 KGGFWAPAOXQKHZ-UHFFFAOYSA-N 430.499 4.836 0 50 IJAA CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1 2325737351 KCPCXUGBTGUCET-QMMLZNLJSA-N 449.378 4.784 0 50 IJAA O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1NCc1cccnc1 1052938 QZBBSFPZMAVWGV-UHFFFAOYSA-N 425.897 4.835 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 1162824 QDSZPZPXZVXFGZ-UHFFFAOYSA-N 442.915 4.580 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c1 1182132 HBCPTCBTEBGYCJ-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA CCOc1ccc(N2C[C@@H](C(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1 2853771 FRIBOLQUCOIFDK-INIZCTEOSA-N 445.357 4.710 0 50 IJAA CC(C)(CNC(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 3076452 KHPQSCMURRCAAF-UHFFFAOYSA-N 428.985 4.776 0 50 IJAA O=c1oc2ccccc2c(O)c1C(c1cccc(F)c1)c1c(O)c2ccccc2oc1=O 8837750 KNWCXLIAEWMGIS-UHFFFAOYSA-N 430.387 4.630 0 50 IJAA CC(C)n1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)OCCO3)cn1 12387007 ZSLGAJXANWPEEP-AREMUKBSSA-N 428.536 4.864 0 50 IJAA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(Cl)cc1 245255836 LQKZKLFCIIATAJ-RMSGMNIRSA-N 448.950 4.597 0 50 IJAA O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253410124 MWHJMHMLWIWGKD-GOSISDBHSA-N 426.424 4.672 0 50 IJAA biogenic COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccccc3)C2)cc1OC 408525641 NASWNYJXJOPDDR-NRFANRHFSA-N 436.533 4.552 0 50 IJAA O=C(N[C@H]1CCCN(C(=O)c2cc3ccccc3c(Cl)n2)C1)c1cc2ccccc2o1 755582014 GSSMCKGENGXZBH-KRWDZBQOSA-N 433.895 4.669 0 50 IJAA COc1ccc(Cc2noc(C3(Cc4ccccc4Br)CC3)n2)cc1OC 904480771 STJQINVRFXNJRA-UHFFFAOYSA-N 429.314 4.714 0 50 IJAA CC[C@@H]1CN(C(=O)c2cc(Cl)sc2Cl)CC[C@@H]1NC(=O)c1ncccc1Cl 1875327013 VPPKSTNULYOIQF-MFKMUULPSA-N 446.787 4.774 0 50 IJAA O=C(NC[C@@H]1[C@H](C2CC2)CCN1c1nc2ccc(F)cc2o1)[C@@H](Cc1ccccc1)C1CC1 1875337371 YGLAXKAAIIXXRP-WPFOTENUSA-N 447.554 4.957 0 50 IJAA S=C(Sc1c(Cl)cnc(C(Cl)(Cl)Cl)c1Cl)N1CCOCC1 1070839 XZKNDCDPKJHNKF-UHFFFAOYSA-N 426.605 4.924 0 50 IJAA CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2sc3c(c2c1=O)CCCC3 2415078 DBSSAYNFZAKAJJ-UHFFFAOYSA-N 427.595 4.704 0 50 IJAA Cn1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 2583099 GDPXIUSEXJJUGT-DEOSSOPVSA-N 440.499 4.713 0 50 IJAA O=C(Nc1cccc(C(=O)Nc2ccc(I)cc2)c1)c1ccccc1 2830709 PKWKFZPMSYSLAQ-UHFFFAOYSA-N 442.256 4.796 0 50 IJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccccc2C)O3)n1 11869029 JKWYYNPFJIKOQD-INIZCTEOSA-N 425.941 4.561 0 50 IJAA Cn1cc(CN2CCN(C(=O)c3ccco3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 19739982 RVKQTTZCINVLAA-UHFFFAOYSA-N 432.568 4.686 0 50 IJAA O=C(c1ccccc1Br)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19759010 VTCNFVKXLUZNKY-UHFFFAOYSA-N 435.365 4.997 0 50 IJAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101712788 PGTZHAPAGRMNGR-DSIZOQBWSA-N 427.287 4.557 0 50 IJAA Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 137819506 LSSSCLSZTSZTQM-RBZQAINGSA-N 441.462 4.667 0 50 IJAA COC(=O)C[C@@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1cccs1 222058005 WRIQCNXDDOKKSC-IXERNEQCSA-N 440.403 4.593 0 50 IJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)c(F)c4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230045071 MJRFWFVTWDACHE-YTFSRNRJSA-N 434.442 4.633 0 50 IJAA COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccsc2Cl)cc1OC 253428186 PJUICEKWRFUJNW-UHFFFAOYSA-N 446.912 4.689 0 50 IJAA Cc1nc(SC(C)C)cc(N2CC([C@@H]3CCCN(C(=O)C45CCCC4CCC5)C3)C2)n1 1875338125 NZYIYAAFFVDDGS-PEJQNEDZSA-N 442.673 4.931 0 50 IJAA COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)o2)cc1 1243660 FAGWLPUZULJJAN-UHFFFAOYSA-N 431.945 4.946 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cccc3cccnc23)S(=O)(=O)c2ccccc2)cc1C 3145016 UMXSWBXAGHKTJB-UHFFFAOYSA-N 445.544 4.686 0 50 IJAA Cc1ccc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cc1F 12307630 GFOOVZHMKLYOQF-UHFFFAOYSA-N 433.527 4.503 0 50 IJAA O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1N1CCCCC1 12374927 JUMUCTOYALELFL-UHFFFAOYSA-N 437.315 4.520 0 50 IJAA COc1cc(C=O)ccc1Oc1cnn(-c2cc(Cl)cc(Cl)c2)c(=O)c1Cl 12394229 LFVITLYBKSEMQY-UHFFFAOYSA-N 425.655 4.806 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2ccc(F)cc2)c1 12463729 FNMKSZJHCWUEFN-UHFFFAOYSA-N 426.532 4.550 0 50 IJAA COc1ccc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)cc1O 12710442 HBGOVGLKQAUXIJ-RUZDIDTESA-N 438.612 4.602 0 50 IJAA COc1ccc(CNC(=O)C2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1 13943895 VEZSHQSMDUSUDT-UHFFFAOYSA-N 444.575 4.803 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc(C)nc3c2c(C)nn3C(C)C)sc(C(C)=O)c1C 13961308 YJJFAOLAKNRLLU-UHFFFAOYSA-N 442.541 4.631 0 50 IJAA CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 19741982 ONFRRJQYBZKQPR-IBGZPJMESA-N 428.916 4.688 0 50 IJAA COc1ccccc1N[C@H](NC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1 25558859 YDHAFGSOJKKKIM-OAQYLSRUSA-N 439.309 4.509 0 50 IJAA CN(C(=O)Nc1cccc(-c2nccn2C)c1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 170609728 JTNSKHAINFCOIW-OALUTQOASA-N 431.323 4.516 0 50 IJAA Cc1cc(C(=O)N2CC[C@@]23CCCN(C(=O)OC(C)(C)C)C3)ccc1NC(=O)CC(C)C 170614478 BMCWCKUJJLINHT-RUZDIDTESA-N 443.588 4.595 0 50 IJAA Cc1cc(O[C@@H]2CCN(C)C2=O)ccc1NC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C 225610776 KKBDMYDORLGJBR-UQBPGWFLSA-N 445.563 4.884 0 50 IJAA CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226993578 BPDUHMYHHKIDAT-YTFSRNRJSA-N 432.907 4.954 0 50 IJAA CC(C)Oc1ccc2c(c1)[C@@H](Nc1ccc(C(F)(F)F)cc1S(N)(=O)=O)CCC2 2325826843 OGFPTYFYJJQPCZ-KRWDZBQOSA-N 428.476 4.630 0 50 IJAA O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1cccc(I)c1 629336 MENLJTBCLNOALQ-UHFFFAOYSA-N 445.285 4.920 0 50 IJAA COc1ccc(OC)c(NC(=O)COc2ccc(C(=O)Nc3cccc(C)c3C)cc2)c1 935794 VWPSDTXQJBDQHY-UHFFFAOYSA-N 434.492 4.590 0 50 IJAA CCc1ccccc1N(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(C)cc1 1157147 DGAVWJYDHVUHGZ-UHFFFAOYSA-N 428.598 4.592 0 50 IJAA NC(=O)c1c(NC(=O)c2cccc3c(Br)cccc23)sc2c1CCCC2 1158609 KALKRWNJCIFONH-UHFFFAOYSA-N 429.339 4.894 0 50 IJAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1 1186946 FERKMKBKJGQIKQ-UHFFFAOYSA-N 432.303 4.707 0 50 IJAA O=C(Nc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12)c1ccccc1F 8583829 RZQSQKLUDDNWBZ-UHFFFAOYSA-N 443.478 4.787 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2nc3ccccc3n2C)C1 12306713 SBIIGCVFUJFTQE-KRWDZBQOSA-N 440.975 4.866 0 50 IJAA CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1C 12612367 XOLODEXEDBARLR-UHFFFAOYSA-N 448.615 4.515 0 50 IJAA C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@H]3C(F)(F)F)cc1 101192043 ATSUDVZNGNZSAA-NXXSPTCGSA-N 448.420 4.988 0 50 IJAA CC[C@H](NC(=O)c1ccc2c(c1)nc(C)n2C1CC1)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875259716 FRPOAUHHKRYWTG-RXVVDRJESA-N 431.458 4.940 0 50 IJAA CCN(Cc1ccc(F)cc1)C(=O)N[C@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O 1875319010 XGLBXDVSYXNDGB-IBGZPJMESA-N 438.330 4.860 0 50 IJAA CC(C)n1ccc2ccc(C(=O)NS(=O)(=O)c3cnc4ccc(Cl)cc4c3)cc21 1875343939 YUPVLGSYJOBFGW-UHFFFAOYSA-N 427.913 4.543 0 50 IJAA CC[C@@H](C)Cc1nc(-c2cn(CC3CCCCC3)nn2)nn1-c1ccc2nc(C)[nH]c2c1 1875348996 JRJITWXZRBKRSY-MRXNPFEDSA-N 432.576 4.879 0 50 IJAA CC[C@H](NC(=O)/C=C/c1ccc(OCc2cccnc2)cc1)[C@@H](O)c1c(F)cccc1F 2325747309 FZJAOKMXHBJXBK-GDQHFQPOSA-N 438.474 4.580 0 50 IJAA CCOc1ccc(CN(C(=O)N2CCc3c[nH]nc3C2)c2ccc(OC)c(Cl)c2)cc1 2325747340 BJAWIHXLMDXNEZ-UHFFFAOYSA-N 440.931 4.655 0 50 IJAA COC(=O)c1sc2cccc(F)c2c1COC(=O)[C@@H](C)CC(=O)c1ccc(F)cc1 2325862098 JEODQMDNJOOYFB-LBPRGKRZSA-N 432.444 4.918 0 50 IJAA CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc2c1 703469 UGTHLAWMIVMVEV-UHFFFAOYSA-N 438.354 4.555 0 50 IJAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccs1 1129873 NXWDZWPMMQYATH-UHFFFAOYSA-N 425.941 4.616 0 50 IJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1ccc(Cl)cc1 2993124 RIUCROVSWOPYTB-UHFFFAOYSA-N 440.883 4.627 0 50 IJAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14980809 SMLBLOLWLMWKCW-JOCHJYFZSA-N 449.982 4.956 0 50 IJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)CC2)cc1 16293607 HZMVWIUHYXDXSI-UHFFFAOYSA-N 447.966 4.792 0 50 IJAA CCOC(=O)c1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 16447695 BJRMWVMGWUEINN-UHFFFAOYSA-N 427.913 4.851 0 50 IJAA O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20137614 QXJOXLIOUDNDFH-UHFFFAOYSA-N 429.545 4.951 0 50 IJAA aggregator O=S(=O)(c1ccccc1)c1cn(Cc2ccccc2)c2c(NCc3ccco3)ncnc12 828392542 JNKKPAVTXYAOQW-UHFFFAOYSA-N 444.516 4.518 0 50 IJAA Cc1cc(Br)cc2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]c12 2325822620 FJWSWUCIVBAZRA-UHFFFAOYSA-N 448.748 4.971 0 50 IJAA CC[C@H](Nc1noc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(S(C)(=O)=O)cc1 2356144103 JHICEUUERNXBIW-INIZCTEOSA-N 434.901 4.660 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 9226943 JMBNLDKDNSISPX-QGZVFWFLSA-N 434.517 4.583 0 50 IJAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2 12036437 SQBBPLYRFCXOIW-NRFANRHFSA-N 446.513 4.675 0 50 IJAA O=C(CC[C@@H]1CCCN(C(=O)CSc2ccccc2)C1)NCc1ccccc1Cl 12053540 GVLMRPGSZSJOQX-SFHVURJKSA-N 431.001 4.767 0 50 IJAA COc1ccc(CCn2ccc(-c3sc(NCc4ccc5c(c4)OCO5)nc3C)n2)cc1 12156257 PUGQWTVSPDIKNS-UHFFFAOYSA-N 448.548 4.907 0 50 IJAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(CN2CCOCC2)CC1 12706156 JGUKUWITFMKOBR-UHFFFAOYSA-N 431.580 4.861 0 50 IJAA O=C(COc1ccccc1Cl)N1CCC(n2c([C@@H]3CCCO3)nc3ccccc32)CC1 15001736 KCJRKJJABDQRTL-QFIPXVFZSA-N 439.943 4.784 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCN(c5ccc(Cl)cn5)CC4)n3)CCCC2)cc1 96834909 NAEAFOPEBMXZGP-UHFFFAOYSA-N 437.975 4.609 0 50 IJAA O=C(NCCCc1nc2ccccc2s1)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1 247449819 ZLUOUMKUVOBBAS-NNWRFLSQSA-N 447.604 4.819 0 50 IJAA C[C@H](CCCC(C)(C)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]3C[C@@H](O)[C@@]12C 253610380 NTIXPPFPXLYJCT-LNLQEZASSA-N 436.677 4.525 0 50 IJAA 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)c1ccccc1-c1ccc(C(F)(F)F)cc1 428012979 GYBVQUZAOUPQMP-MPUWKHOKSA-N 439.477 4.611 0 50 IJAA Cc1nc(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)c(-c2ccccc2)s1 483754666 IBENMZIQDATOBH-FQEVSTJZSA-N 433.577 4.837 0 50 IJAA O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)[C@H]1CCCN(C(=O)c2ccco2)C1 1875260519 CMLKHGPGECIHPU-KRWDZBQOSA-N 440.446 4.519 0 50 IJAA CCn1nnc2c1CC[C@H](c1nc(-c3cc(F)cc(F)c3)nn1-c1ccc(C)c(F)c1)C2 1875349375 VCENQKOHFUJMTQ-AWEZNQCLSA-N 438.457 4.544 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 661476 UTQJFTAIUCPENT-UHFFFAOYSA-N 435.749 4.902 0 50 IJAA O=C(NCc1ccco1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 673932 DIVORLIQHJSYBP-JQWIXIFHSA-N 430.839 4.781 0 50 IJAA COc1ccc(S(=O)(=O)c2cc(NC(=O)c3ccc(Cl)cc3)c(C)c(C)c2O)cc1 973921 AQVLRAFHPYAORM-UHFFFAOYSA-N 445.924 4.756 0 50 IJAA Cc1cccc(-c2noc(CN(C(=O)COc3ccc(Br)cc3)C(C)C)n2)c1 1069072 WMLXBHIPENKBHR-UHFFFAOYSA-N 444.329 4.624 0 50 IJAA CN(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1124781 OOIMKSWCHPWUMP-UHFFFAOYSA-N 449.359 4.920 0 50 IJAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 1136061 VRYSAOTVXIKAOK-UHFFFAOYSA-N 431.316 4.559 0 50 IJAA COc1ccc(CCNC(=O)[C@H]2CC2(c2ccc(C)cc2)c2ccc(C)cc2)cc1OC 1192491 GFYCWYYKUGYCNI-XMMPIXPASA-N 429.560 4.986 0 50 IJAA biogenic CC[C@@H](Sc1nnc(-c2ccc(NC(C)=O)cc2)n1C)C(=O)Nc1ccc(Cl)cc1 2836665 JZCKTCWOPMXDPR-GOSISDBHSA-N 443.960 4.603 0 50 IJAA COc1cc(CNC2CCCC2)cc(Br)c1OCC(=O)Nc1ccccc1C 2884221 MYECUKZYIIURTN-UHFFFAOYSA-N 447.373 4.816 0 50 IJAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 6491941 HAFWDYLAEUBVDM-OVCLIPMQSA-N 426.277 4.853 0 50 IJAA CSCC[C@@H](C)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 11702990 FRXYJVOXSDWSCD-MRXNPFEDSA-N 425.038 4.997 0 50 IJAA Cc1cc(C)n(CCCN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)n1 11821498 LOZCSURYZFURNA-HSZRJFAPSA-N 433.556 4.571 0 50 IJAA O=C(CCC1CCN(Cc2cccn2-c2ncccn2)CC1)Nc1ccc(F)c(Cl)c1 11838456 OPPWEDYAGIUNOB-UHFFFAOYSA-N 441.938 4.691 0 50 IJAA COc1ccc(CC(=O)NC[C@H]2Cc3cc(-c4ccsc4)cc(Cl)c3O2)cc1OC 12149766 BINSDIBREXSVFG-GOSISDBHSA-N 443.952 4.748 0 50 IJAA CCc1n[nH]c(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)c1C 12306600 CZFYADNDPOKOGL-UHFFFAOYSA-N 445.611 4.539 0 50 IJAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(Cl)cc1Cl 20608282 BPFVWYVVMSBMIW-IIYDPXPESA-N 435.417 4.578 0 50 IJAA COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(Cc1cccc3ncccc13)C2 59705984 XIWZAFNZQJSUSY-UHFFFAOYSA-N 426.520 4.712 0 50 IJAA c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3oc4ccccc4c3c2)cc1 169818615 BPMIFJSBSOGRSC-UHFFFAOYSA-N 426.591 4.963 0 50 IJAA COC(=O)CCc1cncc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c1 170600366 NQTIMRLECVZTTH-UHFFFAOYSA-N 441.487 4.663 0 50 IJAA CSCC[C@@H](NC(=O)CCc1cn(C(C)C)c2ccccc12)c1nnc2ccccn12 252490592 KXLCNPMBLSJQQE-HXUWFJFHSA-N 435.597 4.808 0 50 IJAA Cn1ccc2ccc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc21 263586634 WHKUZYGGPDBLEF-NRFANRHFSA-N 446.551 4.745 0 50 IJAA biogenic Cc1cccc(Oc2ccc(NC(=O)/C=C/c3cc4cnn(C(C)C)c4[nH]c3=O)cn2)c1C 734462261 AJYCTWYKXPZZOL-CSKARUKUSA-N 443.507 4.762 0 50 IJAA CC[C@H](C)Cc1nc(-c2cn(CC3CCCCC3)nn2)nn1-c1ccc2nc(C)[nH]c2c1 1875348995 JRJITWXZRBKRSY-INIZCTEOSA-N 432.576 4.879 0 50 IJAA Cc1cccc([C@H]2CCN(C(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)[C@@H]2C(=O)O)c1 2325852042 QSRYQXBQERWQCG-OFNKIYASSA-N 425.488 4.621 0 50 IJAA Cn1cc(OCc2ccccc2)c(=O)cc1COC(=O)c1cc2c(s1)CCC(C)(C)C2 2325862119 JWYCZTIOIIKPNM-UHFFFAOYSA-N 437.561 4.898 0 50 IJAA CCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccccc1 1205100 QYGQDKHJVXCTKF-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1c(NC(C)=O)sc2c1CC[C@H](C(C)(C)C)C2 2182418 BOOHHCJJJPERDK-AWEZNQCLSA-N 428.554 4.896 0 50 IJAA O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2I)s1 2311677 HAXOQKSUTIXIBD-UHFFFAOYSA-N 440.241 4.593 0 50 IJAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 2433667 SLKZZXBDFNZNCU-UHFFFAOYSA-N 444.512 4.904 0 50 IJAA O=C(NCCOc1cccc(Oc2ccccc2)c1)c1cc(-n2cnnc2)ccc1Cl 2870668 CNRFRGRTKNLFBP-UHFFFAOYSA-N 434.883 4.522 0 50 IJAA COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c(OC)c1OC 42437773 HDAOXWFFMWZTCW-HNNXBMFYSA-N 443.494 4.760 0 50 IJAA COc1ccccc1Oc1ccc(NC(=O)c2cc(C)nc3nc(C(F)(F)F)nn23)cc1 170596315 XMYLFWFOQQYBQI-UHFFFAOYSA-N 443.385 4.505 0 50 IJAA Cc1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)cnc2Br)c1Cl 239366980 AHCZGHWDWAKJOL-UHFFFAOYSA-N 430.538 4.914 0 50 IJAA C[C@@]12CC3(F)CC(C(=O)N[C@@H](Cc4cccc(Cl)c4F)C(=O)O)(C1)C[C@](C)(C3)C2 2325839496 VOCIAQHAOIHWCP-RLMZACIZSA-N 425.903 4.680 0 50 IJAA Cc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 659070 ZQUZGIJTDOLLDG-IRXDYDNUSA-N 427.522 4.894 0 50 IJAA O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccccc1C(F)(F)F 935965 PHJODOLPKOQGDH-UHFFFAOYSA-N 429.423 4.783 0 50 IJAA Cc1ccc(CN(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1162852 BJIXGCARIBRUDD-UHFFFAOYSA-N 436.577 4.750 0 50 IJAA COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1Cl 1185659 QFZDNZCSUILOQI-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccn1 2220821 QHGKXTCPSGFDQE-UHFFFAOYSA-N 441.866 4.763 0 50 IJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1 4058388 FCYKNDPIGKYKIO-UHFFFAOYSA-N 425.916 4.787 0 50 IJAA COC(=O)c1sc2nc(CN(C)Cc3ccco3)ccc2c1NC(=O)c1ccccc1C 12454513 HRWDEWUZVYQLQL-UHFFFAOYSA-N 449.532 4.869 0 50 IJAA Cc1ccccc1CSc1nnc([C@H](C)NC(=O)c2ccccc2C(F)(F)F)n1C 12509068 WWRVPMKWDPDAND-AWEZNQCLSA-N 434.487 4.926 0 50 IJAA CCC(=O)[C@H]1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12744673 FIERWQRETRWHSH-DEOSSOPVSA-N 448.607 4.604 0 50 IJAA CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1 14958197 VYZZCIMXMREIOD-RRPNLBNLSA-N 436.571 4.624 0 50 IJAA CN(C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1cc2cc(F)ccc2[nH]1 15077004 AVSVPJPAEZUPAT-GOSISDBHSA-N 427.951 4.987 0 50 IJAA CC(=O)O[C@@H]1C=C2C(C)=C[C@@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253533890 SDHHPVPFUVQWKY-LLKNTXDZSA-N 428.569 4.938 0 50 IJAA O=C(N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)N[C@@H]1CCCC[C@@H]1c1ccccc1 446506715 VCBGXNWGJUBONG-VAMGGRTRSA-N 443.473 4.939 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc4c(c3)OCO4)C2=C1O 888089888 NJILEHJPYVRBED-HSZRJFAPSA-N 443.503 4.876 0 50 IJAA Cc1noc(C)c1CN1CCN(C(=O)CC2(n3cccc3)CCC(C(C)(C)C)CC2)CC1 888090869 YBVGWIXAONKYQH-UHFFFAOYSA-N 440.632 4.759 0 50 IJAA O=C(c1csc(-c2ccccc2)n1)N1CCC2(CC1)C[C@@H](O)C[C@H](c1ccccc1)O2 1857708872 ROTVXRPWCOHANC-RBBKRZOGSA-N 434.561 4.698 0 50 IJAA Cc1cn2c(=O)cc(COC(=O)[C@@H](Cc3ccc(Cl)cc3)c3ccccc3)nc2s1 1875362920 YYJUQYWFNUDJCO-FQEVSTJZSA-N 438.936 4.788 0 50 IJAA O=C(NC[C@@H](O)c1cc2ccccc2s1)Nc1cccc(-c2noc(C(F)(F)F)n2)c1 2325744378 NGOAXABTRAJTAJ-CQSZACIVSA-N 448.426 4.825 0 50 IJAA Cc1ccc2[nH]c(C)c(CCNC(=O)c3cc4cc(Br)ccc4oc3=O)c2c1 719813 VKEWLQSCKJBQFA-UHFFFAOYSA-N 439.309 4.626 0 50 IJAA biogenic,in-vitro COc1cccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(C)cc2C)c1 2255863 WCXFRHWBMADUCE-DEOSSOPVSA-N 445.515 4.792 0 50 IJAA Cc1cc(C)c(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)c(=O)[nH]1 11661466 BLECTHIQAMEWSG-FQEVSTJZSA-N 430.504 4.519 0 50 IJAA COC(=O)c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)c1 11711189 CPOPYMOUIBYTLY-DEOSSOPVSA-N 428.463 4.882 0 50 IJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3ccc5c(c3)CCO5)CC4)ccc2s1 14989027 HLEBTZXJYXCAIU-HXUWFJFHSA-N 433.577 4.780 0 50 IJAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 16193631 ZAOJIAXUNIAFRM-CQSZACIVSA-N 439.496 4.688 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3C(=O)Oc3ccc(Br)cc3)C(=O)[C@H]2C1 101888388 SJJRVYSWKPDCEN-QBIMZIAESA-N 442.309 4.594 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H]([C@@H]4CCOC4)C3)c12 441566544 DRFZKONYEBQFIN-JKSUJKDBSA-N 445.441 4.716 0 50 IJAA C[C@@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@@H]2CCOC2)CCC12CCOCC2 461704182 QMNZLVCWVGBVQB-PMACEKPBSA-N 432.568 4.530 0 50 IJAA Cc1cnn([C@@H]2CCCN(c3nnc(CC(C)(C)C)n3CCC[C@@H]3CCCCO3)C2)c1 1492620439 FRBJUWOGLMFCSR-RTWAWAEBSA-N 428.625 4.562 0 50 IJAA CCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1Br)Nc1ccccc1-2 669375 BAOAHCITDLEMJP-QGZVFWFLSA-N 445.342 4.925 0 50 IJAA CCOc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 995985 FQVSSQJIPWPKIA-UHFFFAOYSA-N 426.472 4.959 0 50 IJAA CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1770182 BGKKQTVQVCCZNC-KRWDZBQOSA-N 426.465 4.549 0 50 IJAA Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c1 2859433 OTXSTGYLCMWUBF-UHFFFAOYSA-N 428.941 4.688 0 50 IJAA CCOc1cc(-c2nc3ccccc3s2)cc(I)c1OC(C)=O 2879500 BUUHCFRXUYWBEO-UHFFFAOYSA-N 439.274 4.892 0 50 IJAA COc1cccc(-n2c(SCCO)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 9159823 ZNLLWNFBDVVOTO-UHFFFAOYSA-N 448.588 4.751 0 50 IJAA biogenic O=C(CC[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1)NCc1ccccc1F 11839010 NXVCNBBENCWVON-IBGZPJMESA-N 435.543 4.575 0 50 IJAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3ccc4ccccc4c3)CC2)N1 11871159 SQLGGTJLWGLBAA-MUUNZHRXSA-N 441.575 4.653 0 50 IJAA COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)/C=C/c1ccccc1F 11912816 CFOJWZQFZYWPFQ-FMIVXFBMSA-N 441.528 4.714 0 50 IJAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3ccc4c(c3)Cc3ccccc3-4)C2)CC1 12054402 NLKZWFYVJIYNJT-QFIPXVFZSA-N 445.651 4.803 0 50 IJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C2Cc3ccccc3C2)CC1 12092968 RNQLXOHPVMKELY-UHFFFAOYSA-N 428.580 4.649 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cc4ccccc4o3)CC2)c1 12112061 ICHKKKCESRFNJM-UHFFFAOYSA-N 434.536 4.721 0 50 IJAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)c1ccccc1F)C2 12245952 MFLWMWVEBBKFRD-UHFFFAOYSA-N 437.467 4.553 0 50 IJAA C[C@@H](Oc1ccccc1)C(=O)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 14993605 WYQYKNVQCOWYCS-LJQANCHMSA-N 426.520 4.729 0 50 IJAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc2ccccc2c1 14994130 NWYGSRYQCJRTHN-URXFXBBRSA-N 444.604 4.976 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 17987147 ZOEXBLRRPBBELF-UPRAQXHNSA-N 442.309 4.594 0 50 IJAA COc1ccc(COCC[C@@H]2C(=O)C[C@@H]3[C@H]2C=C[C@@H]2C[C@@H](OC(=O)C(C)(C)C)C[C@@H]32)cc1 71786722 WSRLIJYTRPJMSF-BIWVMFSCSA-N 440.580 4.977 0 50 IJAA CSc1ccc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)n2)cc1 169759005 AAZWZQDWLNTTCG-KRWDZBQOSA-N 425.901 4.642 0 50 IJAA CCN(CC)c1ccc(C(=O)NCc2cccc(-c3nc(-c4ccncc4)no3)c2)cc1 170610178 FFCAFZTWVBFCCO-UHFFFAOYSA-N 427.508 4.575 0 50 IJAA Cc1cc(S(=O)(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cnc1Cl 170630190 UFWDKYOGTDEFLF-UHFFFAOYSA-N 447.891 4.910 0 50 IJAA COc1cccc(C(=O)Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)c1 1114843 WOJAUNQHUHSKMQ-UHFFFAOYSA-N 431.311 4.746 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(C)cc2C)cc1 1174317 WRHDQEPWZGSOSN-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 1206449 WRPTVENXBJFMIQ-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA COc1cc(NC(=O)CSCc2ccc(Cl)cc2Cl)c(C(=O)O)cc1OC 1208909 JRAQYLLXBYORKY-UHFFFAOYSA-N 430.309 4.581 0 50 IJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)c(Cl)c1 2879686 GJMXZYYPPGGCGD-UHFFFAOYSA-N 448.688 4.519 0 50 IJAA CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)n2c1oc1ccc(Cl)cc12 2883138 GLDHSVQXOWHWIS-UHFFFAOYSA-N 445.258 4.782 0 50 IJAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 6164130 JHKQPVBDHUNJJY-UHFFFAOYSA-N 446.356 4.677 0 50 IJAA O=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(Cl)cc1 9761108 OVZQQHTYDUPHLY-MRXNPFEDSA-N 447.638 4.712 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2ccncc2)c1 11665315 DMBCAUZZGJKNHE-RUZDIDTESA-N 429.545 4.838 0 50 IJAA O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cccc3nonc23)CC1 11933214 LZNXWKXHPLCEEC-UHFFFAOYSA-N 430.483 4.880 0 50 IJAA O=C(CC[C@@H]1CCCN(C(=O)CCc2ccccc2F)C1)NCc1ccccc1Cl 11933770 GATWIMRSRFTBIK-SFHVURJKSA-N 430.951 4.747 0 50 IJAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc1O 12155502 QUXKBBLLIDBBML-SANMLTNESA-N 445.607 4.751 0 50 IJAA COC[C@@H]1CCCN(C2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)C1 12190596 DPIYIJNNVZNFTE-JOCHJYFZSA-N 435.612 4.883 0 50 IJAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2c(C)cc(C)cc2-n2cccn2)CC1 12440888 YTGGZTZJNBIMGR-QFIPXVFZSA-N 439.600 4.594 0 50 IJAA COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)c(OC)c1 12458794 WFXBAFUSILJGIW-OAHLLOKOSA-N 436.430 4.849 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2cccc3c2oc2ccccc23)CC1)[C@H]1CCOC1 12592206 BHABHDGDQIBJIQ-IBGZPJMESA-N 444.535 4.595 0 50 IJAA O=C1CCCCN1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 20774600 KNVJCSIUWBXSGD-RUZDIDTESA-N 435.955 4.698 0 50 IJAA O=C(Nc1ccc2c(c1)CCO2)[C@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 195693732 WBOQOKMSLVSAGP-OZXSUGGESA-N 426.516 4.740 0 50 IJAA Cc1c(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)nnn1Cc1ccc(C(F)(F)F)cc1 225493242 FLEKJQGWBYHJBU-UHFFFAOYSA-N 446.477 4.735 0 50 IJAA COc1ccc(NC2(C(=O)N[C@@H](C)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CCCCC2)cc1 824678550 OHELHYVMNMCHFP-GCJGPMEHSA-N 426.601 4.646 0 50 IJAA CC[C@H](CC1CCCCC1)C(=O)N1CCCC[C@@]2(CCN(c3cc(O)nc(C)n3)C2)C1 1875336597 HVRDLSRYXOBSQW-BWKNWUBXSA-N 428.621 4.696 0 50 IJAA CN1CC2(CCN(C(=O)[C@H](Oc3ccc(Cl)c(Cl)c3)c3ccccc3)CC2)OC1=O 2325819118 SNLROFFNGCQQSC-LJQANCHMSA-N 449.334 4.557 0 50 IJAA Cc1ccnc(NC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)c1 1009219 VEABXHYVLYJZPL-UHFFFAOYSA-N 425.414 4.988 0 50 IJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2cccc(Br)c2)NC(=S)N1 1189588 NHSJJEDHKBVWTB-INIZCTEOSA-N 436.762 4.534 0 50 IJAA Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1 6862418 RMTHAUAHUUYLDI-UHFFFAOYSA-N 439.313 4.582 0 50 IJAA aggregator CCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)COc3ccccc3)c(C)c2)c1 9095036 ZHGDMXGUZSUNJY-UHFFFAOYSA-N 432.476 4.580 0 50 IJAA CC(C)Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C2CCCCC2)nc(=O)[nH]1 12749738 NOVWAGPHISSFCN-DEOSSOPVSA-N 432.568 4.770 0 50 IJAA CC(=O)c1cc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)cs1 20599079 LZZYWXVMNWOJHY-QFIPXVFZSA-N 431.690 4.893 0 50 IJAA COCCn1ccc2ccc(C(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cc21 252509546 YQEPZOFLSNZQGP-XMMPIXPASA-N 438.531 4.878 0 50 IJAA COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(F)cc3Cl)n2)cc1OC 263615998 GKYUJUBWVRAPEV-MRXNPFEDSA-N 431.851 4.524 0 50 IJAA CCOc1ccc2nc(N3CCC[C@H](NCCCc4scnc4C)CC3)nc(C)c2c1 299787626 PXAOOFQEHKWMNP-IBGZPJMESA-N 439.629 4.683 0 50 IJAA Cc1onc(C(=O)N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)c1CO 885939190 UNDALNUFNXRDII-QZNMPKTDSA-N 428.960 4.785 0 50 IJAA C[C@@](O)(CNC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)c1cccc(Cl)c1 2325737337 WWPYLXIIKGWRDG-YIEPXFBBSA-N 426.875 4.704 0 50 IJAA O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccccc1Cc1ccccn1 2325750262 WSCJBRCQLBUDPJ-UHFFFAOYSA-N 433.899 4.740 0 50 IJAA CCOC(=O)c1c(NC(=O)COc2cccc(Br)c2)sc2c1CCCC2 729990 LMZNOAFDJVVYJK-UHFFFAOYSA-N 438.343 4.584 0 50 IJAA CCOC(=O)c1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 939268 ABYDGSCCCMNULQ-UHFFFAOYSA-N 439.682 4.606 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2Cl)cc1 1075480 BMIIQDVGXDOGMQ-MRXNPFEDSA-N 428.941 4.940 0 50 IJAA CCOCCCn1c(S)nnc1-c1ccc(COc2ccc(Br)cc2)o1 2791952 FGORXKRBRZOCGX-UHFFFAOYSA-N 438.347 4.595 0 50 IJAA O=C(NCc1cccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 8400468 QEHUTJISNCCAGU-DOTOQJQBSA-N 435.837 4.522 0 50 IJAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl 8672682 HZWBYAUOMMQLIR-MRXNPFEDSA-N 430.788 4.716 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)NC[C@H]1Cc2c(F)ccc(-c3ccncc3)c2O1 11995489 UTMILBQMCFVKAG-GOSISDBHSA-N 429.451 4.585 0 50 IJAA O=C(CCC1CCN(C(=O)CN2CCC[C@H](c3ccccc3)C2)CC1)Nc1ccccc1 15062867 NBHNYDDXTURAID-DEOSSOPVSA-N 433.596 4.524 0 50 IJAA O=C(Nc1ccccc1)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCCC2 17102460 AZBIFZWXRDSIOE-IRXDYDNUSA-N 438.549 4.875 0 50 IJAA O=C(NC1CC1)c1ccc(-c2cccc3c2sc2ccccc23)nc1N1CCOCC1 20212304 NYUYGDCHUMYWOH-UHFFFAOYSA-N 429.545 4.845 0 50 IJAA COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c2ccccc12 22936622 YUGBGSDNWCYBNS-UHFFFAOYSA-N 425.370 4.929 0 50 IJAA Cc1noc(C)c1[C@H]1CCCN1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 33269906 FGKSVAKNIJDSCM-GOSISDBHSA-N 437.450 4.916 0 50 IJAA COc1ccc(S(=O)(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1C(=O)O 170593727 ILPNTCHRMXARQZ-UHFFFAOYSA-N 433.376 4.852 0 50 IJAA COc1cc(OC)c2cc([C@@H]3CC(c4ccco4)=NN3C(=O)C(C)C)c(Cl)nc2c1 170620025 ZZGBLYZGFNDZNP-SFHVURJKSA-N 427.888 4.832 0 50 IJAA C[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 241515666 OGWZQSXPPHWIDR-AISVETHESA-N 432.520 4.981 0 50 IJAA CCN1C(=S)N[C@H]2c3cc(Cl)ccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(C)cc1C 242548283 LHRJYJLIPWSITE-DXIQSLLYSA-N 429.973 4.571 0 50 IJAA Cc1c(C(=O)Nc2ccc(Cl)c(F)c2N2CCOCC2)cnn1-c1ccc(Cl)cc1 253392785 SFORNFATDFLANK-UHFFFAOYSA-N 449.313 4.716 0 50 IJAA O=C(O)[C@H]1CS[C@@H](c2ccccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241100 XBZXJVTXYARKQC-YADHBBJMSA-N 432.501 4.531 0 50 IJAA Cc1ccncc1C(=O)N[C@@H](CNC(=O)c1cccc2[nH]ccc12)c1ccc2ccccc2c1 1875359280 ZYIXSWBKPRPCTE-SANMLTNESA-N 448.526 4.926 0 50 IJAA Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 630311 FSHRVAOOZIKYPA-ZDUSSCGKSA-N 442.295 4.713 0 50 IJAA CC1=NN(C(=O)c2cccc(COc3ccc4ccccc4c3)c2)[C@@](O)(C(F)(F)F)C1 652600 SVJPEGLCJVRWLW-QFIPXVFZSA-N 428.410 4.892 0 50 IJAA O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)N1c1cccc(C(F)(F)F)c1 939635 WLKVNGRYNDMEHA-UHFFFAOYSA-N 445.622 4.904 0 50 IJAA Cc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 1145777 JMIKGQOOYKEANP-UHFFFAOYSA-N 440.540 4.893 0 50 IJAA O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(I)c1 1167839 ASZQUKACGMLHBF-UHFFFAOYSA-N 448.285 4.857 0 50 IJAA O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)NCc1ccccc1 6142513 PTMGCMLJRSHNJI-UHFFFAOYSA-N 434.952 4.996 0 50 IJAA O=C(c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 9435831 RHFRBUNEFCHCGM-UXHICEINSA-N 444.432 4.881 0 50 IJAA COc1ccc2cc(CN(C(=O)C(C)C)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 12129202 NEPXZDLKEBMDSC-UHFFFAOYSA-N 438.597 4.792 0 50 IJAA Cc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)s1 12573197 REZFTNZVLLAGGH-JOCHJYFZSA-N 434.590 4.903 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)CC2CCCCC2)CC1 15064098 XFXVPTGNOMQOTG-UHFFFAOYSA-N 439.560 4.670 0 50 IJAA Cc1cc(=O)c(C(=O)NCc2ccccc2Cl)c(C)n1CCc1c[nH]c2ccccc12 15072318 SKGOTLNAHLEGLS-UHFFFAOYSA-N 433.939 4.773 0 50 IJAA O=C(O)CCCC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C(F)(F)F)c1)CCC2 19631503 JTAIJDFBFMUEMF-UHFFFAOYSA-N 440.443 4.701 0 50 IJAA COc1ccc(CC2(CO)CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1 67691913 RFOWWKVWRPXYKN-UHFFFAOYSA-N 425.960 4.556 0 50 IJAA CC(=O)Nc1ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cc1 82039318 AOPLDTRJAXAWAF-DEOSSOPVSA-N 444.535 4.826 0 50 IJAA Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 170629131 YDNCIVMAPTWPIY-IAGOWNOFSA-N 430.474 4.956 0 50 IJAA O=C(COc1ccc2c(c1)OCO2)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 229643432 RRSDHIPJYHLRFR-KVRJFUAUSA-N 446.459 4.803 0 50 IJAA CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C(=O)OC)cc1 239328924 JVKANJCYQYCWFL-RNIPGJKVSA-N 439.533 4.534 0 50 IJAA Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 302634110 FZCGMWQCCREVFK-HXUWFJFHSA-N 433.577 4.837 0 50 IJAA C[S@@](=O)CCNC(=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 745269968 GSAYUXPQTWZHOL-GHRAFVERSA-N 445.588 4.645 0 50 IJAA Cn1c(-c2ccc(-c3ccccc3)cc2)cn(CN2CCC(n3cncn3)CC2)c1=S 1875259756 MHNOGVIWNPFHMN-UHFFFAOYSA-N 430.581 4.776 0 50 IJAA Cc1cc(NC(=O)c2cc(O)nc3ccc(Cl)cc23)cc(N2CCN(C(C)C)CC2)c1 2325742315 HFQUCYSFEBLIDY-UHFFFAOYSA-N 438.959 4.685 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C(=O)OC)c1C 997730 CMHMTMUTPKIKAR-UHFFFAOYSA-N 430.570 4.875 0 50 IJAA COc1ccc(-n2c(SC[C@H]3CCCCO3)nc3sc4c(c3c2=O)CCCC4)cc1 1049825 NXDSXUNKCSWESO-QGZVFWFLSA-N 442.606 4.996 0 50 IJAA C[C@@H](NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1)c1ccccc1 1125436 VDKJVNCBSUABFX-LJQANCHMSA-N 428.561 4.963 0 50 IJAA CC(C)c1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 1150805 PAUJBRZGEWFIJI-UHFFFAOYSA-N 448.894 4.887 0 50 IJAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)c1 1170719 DJFRLMKOHKSBKK-INIZCTEOSA-N 448.778 4.855 0 50 IJAA COc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C(=O)O)cc1OC 2301263 PVDCMTQEWPOSLT-UHFFFAOYSA-N 428.268 4.507 0 50 IJAA O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2nccs2)c1)c1ccccc1 3146595 IPSMSBGYRFKETI-UHFFFAOYSA-N 442.500 4.900 0 50 IJAA CCN(CC)Cc1ccc2c(NC(=O)c3cccc(Cl)c3)c(C(=O)OC)sc2n1 11787473 QQMLXBDBZOCMSR-UHFFFAOYSA-N 431.945 4.830 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2cn3ccccc3n2)cc1F 12301195 XQBGARLYXJFGLE-UHFFFAOYSA-N 441.510 4.933 0 50 IJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cn3ccccc3n2)c(F)c1 12445276 SFMPCCNUSQTTCS-RUZDIDTESA-N 440.478 4.751 0 50 IJAA O=c1c2c3c(sc2ncn1CCc1cccc(Cl)c1)C[C@@H](NC1CCCC1)CC3 14996558 JZILUUQTMIGHCY-SFHVURJKSA-N 428.001 4.744 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 17099794 QBDAERFSTQISKY-HUUCEWRRSA-N 435.929 4.993 0 50 IJAA C[C@H](O)c1cccc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)c1 85606239 JFAOHFRJMNEERR-BKTGTZMESA-N 430.430 4.849 0 50 IJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 100566912 ZTJMXKJXJKCFMB-ZRBLBEILSA-N 448.906 4.708 0 50 IJAA CCN1c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766137 VJJHFUVEQPWVQO-OAQYLSRUSA-N 427.932 4.783 0 50 IJAA C[C@@]12CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)C[C@H]1C2(Cl)Cl 791183408 NOBTZCUJTUAXOG-DNVCBOLYSA-N 433.364 4.652 0 50 IJAA O=C(c1ccc(C2=CCCC2)cc1)N1CCC[C@@H](C2CCN(c3nnc(O)s3)CC2)C1 1875389237 HFBZQJRDTKPNCC-OAQYLSRUSA-N 438.597 4.580 0 50 IJAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 636804 LYBIXUFTHIORMC-SNVBAGLBSA-N 428.337 4.984 0 50 IJAA O=C(COc1ccccc1)Nc1cccc2c(NC(=O)COc3ccccc3)cccc12 663337 BMORICPUJNCEEK-UHFFFAOYSA-N 426.472 4.875 0 50 IJAA O=C(NCc1cccs1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 848528 XNWPTPNGUCKNTA-UHFFFAOYSA-N 426.807 4.653 0 50 IJAA C[C@H](NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1)c1ccccc1 1063108 BWLXZVAGDLAKBY-KRWDZBQOSA-N 430.533 4.609 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 1206035 XLEJUXMSFPLYNA-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA CC(=O)c1ccc(-c2nnc(CCC(=O)N(C)CC34CC5CC(CC(C5)C3)C4)o2)s1 11662548 DQBWLFWMZREEEY-UHFFFAOYSA-N 427.570 4.608 0 50 IJAA CCn1nc(C)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1C 12040571 AVRJQRASGDKGTI-RUZDIDTESA-N 448.655 4.750 0 50 IJAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)cc1 12128304 MOUWLLCWSPSWAS-MUUNZHRXSA-N 446.639 4.692 0 50 IJAA C[C@@H](Cc1ccccn1)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12448420 YPGUBQIPTGHFLL-SFHVURJKSA-N 442.003 4.882 0 50 IJAA O=C1CC[C@@H](C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)CN1CC1CCCCC1 12757252 VKARDOHWFRRFNV-LJQANCHMSA-N 432.992 4.529 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(SC)cc3)CC2)c1 14975617 SZHKBNMVSLSNLR-UHFFFAOYSA-N 440.609 4.697 0 50 IJAA Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1 16183809 WUEMTZNLFJLWQC-QGZVFWFLSA-N 429.775 4.517 0 50 IJAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2c1 17100546 MIBWGDJQZLYZFU-UHFFFAOYSA-N 436.559 5.000 0 50 IJAA CC(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20266218 SCZNSBZJOCRNSF-UHFFFAOYSA-N 429.589 4.993 0 50 IJAA Brc1cnc(Br)c(N2CC[C@H](COCc3ccccc3)C2)c1 225821276 CBUZJNVJNJWMRG-AWEZNQCLSA-N 426.152 4.650 0 50 IJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4F)[C@H]3C2=O)cc1 245310404 IXPCHQBOAOQVFT-WXFUMESZSA-N 446.478 4.666 0 50 IJAA CCOc1cc(CNc2ccc(OC)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409110945 ZUBRSUGFJZPXQH-UHFFFAOYSA-N 427.522 4.782 0 50 IJAA COc1ccc(OC)c(-c2csc(NC(=O)c3cc(Nc4ccccc4)ncn3)n2)c1 1875257710 FWGJUNWRWFEPHI-UHFFFAOYSA-N 433.493 4.613 0 50 IJAA COC(=O)c1nc2nc[nH]c(Sc3cc(Cl)ccc3Cl)c-2c1Br 1875328623 CDDGMYJKKKTJOP-UHFFFAOYSA-N 433.114 4.917 0 50 IJAA CCCCCOc1ccc2cc(-c3nc(-c4cccc(NS(C)(=O)=O)c4)no3)[nH]c2c1 1875352094 SXODUBSWPRHFFE-UHFFFAOYSA-N 440.525 4.825 0 50 IJAA COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 1066097 BITIVOJBBLYXSZ-UHFFFAOYSA-N 440.883 4.627 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)c(C)c3)n2)cc1OC 1156294 QYVDYUZKFFAUIG-UHFFFAOYSA-N 427.551 4.571 0 50 IJAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1 1171372 ZRNDYNFOVGKUQP-UHFFFAOYSA-N 438.896 4.679 0 50 IJAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)c1 2994741 JBUUOMGQQGOJOR-UHFFFAOYSA-N 445.548 4.726 0 50 IJAA CCCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(OC)c2)sc2c1CCCCC2 8456223 HJLRRLHSJOTAAR-UHFFFAOYSA-N 431.554 4.782 0 50 IJAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NCCc3cn4ccccc4n3)CC2)c1 11912038 OLGWKZYDZMLHMR-UHFFFAOYSA-N 445.611 4.654 0 50 IJAA CC(C)N(Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)C[C@@H]1CCC(=O)N1 12385349 UBWFSLLRPORAQB-QHCPKHFHSA-N 442.563 4.834 0 50 IJAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCC3)c1 16182994 OLIIQTXDNNTSGS-UHFFFAOYSA-N 437.521 4.544 0 50 IJAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccccc2OC2CCCC2)NC(=O)N1 16361953 ZJUAOKORLFMQCX-NRFANRHFSA-N 425.916 4.928 0 50 IJAA CCOc1ccc(-c2nc([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)no2)cc1OCC 169755778 RUJKHFALRMPXCP-AWEZNQCLSA-N 445.878 4.847 0 50 IJAA C[Si](C)(C)CCOCn1cc(I)c2c(Cl)nc(Cl)nc21 219572813 GOSIUUKDKZGBNS-UHFFFAOYSA-N 444.176 4.655 0 50 IJAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1C(=O)c1ccccc1 240203798 JTNXADANTWLGDK-HKQJZWTQSA-N 430.475 4.631 0 50 IJAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3CO2)cc1 263616331 ICRRFAZCDOSVNG-IBGZPJMESA-N 442.397 4.899 0 50 IJAA COc1cc(C)c(Cl)cc1S(=O)(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1 1776004191 MJUWZWBUYZCMQG-UHFFFAOYSA-N 446.908 4.782 0 50 IJAA C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 1075682 MKTLOOILSRYCEN-CQSZACIVSA-N 448.903 4.577 0 50 IJAA CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(=O)Nc2cccc(C)c2C)cc1 1140725 BNNIIKBYATWRIM-UHFFFAOYSA-N 431.492 4.532 0 50 IJAA CCCCOc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)c1 3622930 IBGNKNCDGYTUAF-UHFFFAOYSA-N 445.368 4.675 0 50 IJAA O=S(=O)(c1ccc(Br)cc1)n1c(Cc2ccccc2)nc2ccccc21 6143472 HDRMNWXNLFBTFV-UHFFFAOYSA-N 427.323 4.627 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(Cc2ccc3ccccc3c2)N1 11910337 KEGDKHMCCJZPNC-RBJSKKJNSA-N 444.550 4.967 0 50 IJAA C[C@@H](c1nccs1)N(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 12022293 WBMDSGSCHXXUFD-KRWDZBQOSA-N 432.549 4.977 0 50 IJAA O=C(/C=C/c1ccccc1Cl)NC[C@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 12035294 WIVPFGLTQQQQIV-LCCNJJIFSA-N 442.962 4.822 0 50 IJAA Cc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)cc1 12462035 FJMIWWZOCSYGKM-UHFFFAOYSA-N 443.532 4.981 0 50 IJAA biogenic,in-vitro O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(CCCn2cccn2)CC1 12746019 NLYBZYGTCKCNQV-UHFFFAOYSA-N 427.552 4.772 0 50 IJAA O=C(NCc1ccccc1Cl)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 16293170 QGBJVEVZJXPEMM-UHFFFAOYSA-N 448.950 4.957 0 50 IJAA CCOC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(-c3cccc(OC(F)F)c3)nc21 20604916 LBXMEWOFAUNEQF-UHFFFAOYSA-N 429.345 4.590 0 50 IJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)ccc2N2CCCCC2)cc1 100630512 DDYQRCVQZBIQJJ-VXKWHMMOSA-N 443.547 4.693 0 50 IJAA CC(C)c1ccc([C@@]2(C)NC(=O)N(CN3CCC[C@H]3c3nc4ccccc4s3)C2=O)cc1 239347155 MFIAJOLUGWMDTA-NBGIEHNGSA-N 448.592 4.981 0 50 IJAA CN1CCN(c2cccc(-c3noc(CCCCc4ccc(C(C)(C)C)cc4)n3)n2)CC1 1875357602 NFDROXUGBKPKKY-UHFFFAOYSA-N 433.600 4.746 0 50 IJAA O=C(NCc1ccccc1)[C@@H](c1ccccn1)N(C(=O)c1ccccc1)C1CCCCC1 2325827187 YPUVFJCTWYHTNX-RUZDIDTESA-N 427.548 4.914 0 50 IJAA COc1ccc(C(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccccc3)c2C(C)C)cc1 719273 YGGICVTUAGJLMY-UHFFFAOYSA-N 439.533 4.918 0 50 IJAA COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1 870337 QYTMMMYZPIZBPF-UHFFFAOYSA-N 448.569 4.920 0 50 IJAA CCOc1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)ccc1OC(=O)C1CCCCC1 1062274 RWSUFXMUYKCBDH-QGZVFWFLSA-N 437.492 4.774 0 50 IJAA CCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Br)ccc21 1079769 PMKKRPYIRRYTRA-HSZRJFAPSA-N 442.353 4.545 0 50 IJAA O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 1129046 YQEUAQDEJGKUJY-GZTJUZNOSA-N 441.270 4.915 0 50 IJAA Cn1nc(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c2ccccc2c1=O 1140866 BQHSNCPYUZJNCZ-UHFFFAOYSA-N 435.936 4.919 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1Br 1174163 OXNHNJBSDULFPH-UHFFFAOYSA-N 427.751 4.936 0 50 IJAA O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1)Nc1ccccc1 1185012 IWALEELEVHRRFY-NRFANRHFSA-N 449.963 4.871 0 50 IJAA CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 2320489 BXIRFNUOFLMUSX-RPBOFIJWSA-N 440.543 4.798 0 50 IJAA CSc1ncc(Br)c(C(c2ccccc2)(c2ccccc2)n2ccnc2)n1 5313909 JPHVUOJCXRKILP-UHFFFAOYSA-N 437.366 4.998 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F 11933401 ROIAIUSOABIWHH-IBGZPJMESA-N 434.446 4.921 0 50 IJAA COc1ccc(-c2ccc(C(=O)N3CCC[C@@H](Nc4ccc(OC)c(OC)c4)C3)o2)cc1 12448639 PXCYKJAWTFOHLW-LJQANCHMSA-N 436.508 4.689 0 50 IJAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1c2c(nn1C)CCCC2 12578234 JUVXJMHWIICIKH-VWLOTQADSA-N 440.547 4.577 0 50 IJAA O=C(c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)N(Cc1ccccc1)CC1CC1 14957057 FPFDBHQNZZXECG-UHFFFAOYSA-N 432.564 4.519 0 50 IJAA Cc1cc(=O)c(C(=O)N2CCC(C)CC2)c2n1-c1ccccc1S[C@@H](c1cccnc1)C2 15008117 RRRCRANVIQEYLY-XMMPIXPASA-N 445.588 4.803 0 50 IJAA O=C(c1csc(-c2cccs2)n1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1 15063174 NHNRDKWFXLXUNB-UHFFFAOYSA-N 432.998 4.982 0 50 IJAA CCOc1cc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1O 16347313 IICDIFOOUDVVBA-UHFFFAOYSA-N 432.589 4.874 0 50 IJAA COc1cccc(NC(=O)Nc2nnc(COc3ccc(Br)cc3)s2)c1 17162575 QTMUUCOUETUQDN-UHFFFAOYSA-N 435.303 4.532 0 50 IJAA COc1ccc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1Br 19781914 KQTFAINZMBJQMU-UHFFFAOYSA-N 443.307 4.794 0 50 IJAA Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)c(C(=O)Nc2ccc(F)c(Cl)c2)n1 20616739 NAVJUKJYZKTFJL-UHFFFAOYSA-N 425.222 4.510 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCCOc1ccc(C)c(C)c1 23128368 ORWCGQALLLPXMD-STZFKDTASA-N 426.538 4.689 0 50 IJAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccco1)CC(=O)O3 254816832 RWCVMLCYBFWAQS-MAUKXSAKSA-N 438.476 4.908 0 50 IJAA biogenic Cc1ccc(NC(=O)c2csc(-c3cccc(C(F)(F)F)c3)n2)cc1N1CCNC1=O 487702100 RMDGJNLMDUFTFF-UHFFFAOYSA-N 446.454 4.919 0 50 IJAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1Cl 887467 PSGRJPCWXQROAC-UHFFFAOYSA-N 439.924 4.730 0 50 IJAA Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc2ccc(F)cc12 1051722 XDMQFOFJMPRXRG-UHFFFAOYSA-N 430.501 4.697 0 50 IJAA CC1(C)CC(=O)c2cc(C(=O)NC3CCCCC3)c(=O)n(-c3ccc(Cl)cc3)c2C1 1140482 ISHNTMZPOACLKM-UHFFFAOYSA-N 426.944 4.709 0 50 IJAA O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccco1 2846884 SWIIQHBXNMHNQB-YVLHZVERSA-N 445.258 4.694 0 50 IJAA Clc1c(Br)c(Br)nc(Br)c1Br 3091416 ICVHEWUAWRNITL-UHFFFAOYSA-N 429.131 4.785 0 50 IJAA COc1ccc(CN(Cc2cccnc2)C(=O)C2CCCCC2)cc1OC[C@H]1CCOC1 11785930 SODJRNPXUZKJHU-QFIPXVFZSA-N 438.568 4.615 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(Cl)c(F)c3)C2)c(OC)c1 12049914 HDMJGXRXDJGOQM-KRWDZBQOSA-N 448.966 4.805 0 50 IJAA Cc1nc(C)c(C(=O)N(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)s1 12199764 JVALWBUPMYUNLI-OAQYLSRUSA-N 426.630 4.842 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(N)=O)[C@H](C(=O)O)C1 17098239 NVCZHVWCAPFAQK-HUUCEWRRSA-N 432.929 4.553 0 50 IJAA CCOc1ccc([C@@H]2C(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)=C(C)Nc3ncnn32)cc1 245312282 STFDJZNEOSYWML-BWWDHELJSA-N 438.572 4.970 0 50 IJAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(Cl)cc1Cl 248054448 BPFVWYVVMSBMIW-PBFPGSCMSA-N 435.417 4.578 0 50 IJAA C1=C[C@@H]2Oc3ccccc3[C@H]([Si](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2C=C1 253588840 VPQHURQDZVTRFE-SXQNJKPJSA-N 442.634 4.983 0 50 IJAA COc1ccc(CCC(=O)N2CCCN([C@H](C)c3ccc(C(F)(F)F)cc3)CC2)cc1 477615970 MOXGIDJJODTBFP-GOSISDBHSA-N 434.502 4.942 0 50 IJAA C[C@@H]1NC(=O)O[C@]12CCN(C(=O)Nc1ccc(Oc3ccccc3)cc1C(F)(F)F)C2 1875361926 IMSCVXJUXBWYFH-RBZFPXEDSA-N 435.402 4.602 0 50 IJAA Cc1ccccc1-n1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 2341976 SFWQDBBQQZYFLD-UHFFFAOYSA-N 442.338 4.897 0 50 IJAA CN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11996390 ZFDAJLMYDTXDMU-RUZDIDTESA-N 443.616 4.975 0 50 IJAA Cc1c(C(=O)N2CCCCCC2)sc2ncnc(NC[C@H]3OCCc4ccccc43)c12 12080057 MFINSYHAGGSNJH-LJQANCHMSA-N 436.581 4.742 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cnc4ccccc4c3)C2)c(C)c1 12458184 VOGTZFPFURQEEG-IBGZPJMESA-N 431.536 4.823 0 50 IJAA CCc1c(C(=O)N2CCC[C@H](c3ccccc3)CC2)c(=O)cc(C)n1CCN1CCCCC1 14951426 LPZDWLHEIAGQJK-DEOSSOPVSA-N 449.639 4.615 0 50 IJAA O=C(Nc1ccccc1)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc2c1CCC2 17102379 CNINJAOIYFFPCM-IJWHBOBBSA-N 438.549 4.565 0 50 IJAA COc1cc2cc(CN3CC[C@H](N(C)C)C3)c(-c3cccc(Cl)c3)nc2cc1OC 72477127 IQYALHHXRZZIHN-FQEVSTJZSA-N 425.960 4.708 0 50 IJAA Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3cccc(OCc4ccccn4)c3)c12 1875258662 WGVGDVGUOHPTIS-UHFFFAOYSA-N 440.459 4.695 0 50 IJAA CCOC(=O)c1c(C)n(C2CCCC2)c2ccc(OC(=O)c3cc4ncccn4n3)cc12 1875340314 VLGLYFISRCYYOQ-UHFFFAOYSA-N 432.480 4.503 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)c(Cl)c1 780016 ZYFUKYSUCPQYGR-UHFFFAOYSA-N 428.322 4.503 0 50 IJAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1cccc(F)c1 997948 FLQGZIZJMHPRSR-UHFFFAOYSA-N 434.496 4.716 0 50 IJAA Cc1c(Cl)cccc1NC(=O)CSCC(=O)Nc1ccc(Br)cc1 2869038 ZSLZJNWENZXKAY-UHFFFAOYSA-N 427.751 4.721 0 50 IJAA CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 8396534 JXAUZLLHXBFWAE-LICLKQGHSA-N 447.896 4.682 0 50 IJAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)c1 12054970 ZANSOJNOJZDMPW-QGZVFWFLSA-N 426.557 4.526 0 50 IJAA CSc1ccc(NC(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)cc1 12302983 LWKUHJRUDZRWDN-QGZVFWFLSA-N 429.561 4.888 0 50 IJAA CCN(Cc1ccc(OC)c(OC)c1OC)CC1CCN(CCc2ccccc2C)CC1 12303295 YRQMRRMULJJXEA-UHFFFAOYSA-N 440.628 4.797 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 15800531 HOXKBCIQCNWXFR-QNGOZBTKSA-N 440.565 4.979 0 50 IJAA Cc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)Cc1cccc(OCc2cccnc2)c1 771149769 OLSXEWXCYBEBON-QGZVFWFLSA-N 438.911 4.735 0 50 IJAA Cc1ccc(S(=O)(=O)c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)cc1 636354 BKSXPEIBCLBKPG-UHFFFAOYSA-N 442.544 4.551 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1 815371 TYBLOORSFYJHAB-UHFFFAOYSA-N 434.446 4.936 0 50 IJAA COc1cc(NC(=S)NC(=O)CC(C)C)ccc1NC(=O)c1cc2ccccc2o1 1179764 ZCARGJRRNFMTCZ-UHFFFAOYSA-N 425.510 4.553 0 50 IJAA aggregator CCOC(=O)c1c(NC(=O)[C@@H](CC)Sc2nc(C)cc(C)n2)sc2c1CCCC2 2746284 ARGHGYMQUYXTBC-OAHLLOKOSA-N 433.599 4.720 0 50 IJAA Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)Cc1ccccc1 2883802 QBTNIPHLWDCSQR-UHFFFAOYSA-N 428.513 4.824 0 50 IJAA COc1cc(/C=C/CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)ccc1O 11998815 PMRNBPXALOOLDD-AAHGLTIQSA-N 431.532 4.585 0 50 IJAA CN(C/C=C/c1ccccc1)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 15072706 RAVFSCBNXLIWFF-UXBLZVDNSA-N 428.989 4.540 0 50 IJAA CCOc1ccccc1-c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1CC 19630282 NEGNLIRRBPDWLY-UHFFFAOYSA-N 439.566 4.704 0 50 IJAA CC(=O)N[C@@H](CCCCNC(c1ccccc1)(c1ccccc1)c1ccc(C)cc1)C(=O)O 71257117 COIRIEZZTSQCIQ-SANMLTNESA-N 444.575 4.636 0 50 IJAA CC(=O)N[C@H](CC(=O)Nc1cc(Br)c(F)cc1C)c1ccc(Cl)cc1 170608523 LLVOMEFIWLVWTF-QGZVFWFLSA-N 427.701 4.756 0 50 IJAA O=S(=O)(Nc1noc(-c2ccccc2)c1Br)c1cc(F)cc(Cl)c1 225391978 PCQYNMJUHNLNAT-UHFFFAOYSA-N 431.670 4.697 0 50 IJAA O=C(c1ccc(Cl)c(N2CCNC2=O)c1)N1CCC(F)(c2cccc(Cl)c2)CC1 225602679 RASBMIMJKXNBRQ-UHFFFAOYSA-N 436.314 4.624 0 50 IJAA CN(Cc1ccn[nH]1)C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 299790451 BBDHVCOVSHCPPX-UHFFFAOYSA-N 445.611 4.862 0 50 IJAA COc1ccc(Nc2nc(C(=O)OCC(=O)Nc3sc(C)c(C)c3C)cs2)cc1 745387310 KZARMERMATWCJI-UHFFFAOYSA-N 431.539 4.678 0 50 IJAA CCCCOc1ccc2cc(C(=O)N3CSC[C@@H]3C(=O)Nc3cccc(F)c3)[nH]c2c1 2325826793 MWAUDMWKUDFJBZ-OAQYLSRUSA-N 441.528 4.640 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1 637915 WAXIEBJJJIHVIH-UHFFFAOYSA-N 427.010 4.502 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)s1 654352 ZRQAVNBKPLOBQF-FQEVSTJZSA-N 437.418 4.692 0 50 IJAA c1ccc(-c2csc(Nc3nc(NCc4ccco4)nc(N4CCCCC4)n3)n2)cc1 970329 HCHSXMKUIONQLZ-UHFFFAOYSA-N 433.541 4.934 0 50 IJAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCc2ccccc21 1125050 FIJFVRABDJLMOR-UHFFFAOYSA-N 426.545 4.540 0 50 IJAA COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4C)cc3n2)cc1Cl 1144128 CCIRSTQBTKCPMF-UHFFFAOYSA-N 436.899 4.717 0 50 IJAA COc1ccc(C[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 2541556 FRHSGZVWEBYEIV-DEOSSOPVSA-N 431.488 4.572 0 50 IJAA biogenic,in-vitro COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1Br 8952324 CFSNJHCBZOSHNY-UHFFFAOYSA-N 425.282 4.962 0 50 IJAA O=C(NC1CCCC1)c1ccc(N2CCC(NCCc3ccccc3Cl)CC2)cc1 11880311 UQNOTJBWMGIOQP-UHFFFAOYSA-N 426.004 4.814 0 50 IJAA O=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)c1ccccn1 12129976 XKHZXFCRFWXSRQ-UHFFFAOYSA-N 449.967 4.597 0 50 IJAA Cc1ccc([C@@H](NC(=O)c2sc3ncnc(NC4CC4)c3c2C)c2ccncc2)cc1 12209490 CVGDLWLDXCZWSB-HXUWFJFHSA-N 429.549 4.797 0 50 IJAA CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)CCc2[nH]nc3c2CCCC3)cc1 12447363 MLNQDIQUUVYKGD-QFIPXVFZSA-N 445.611 4.898 0 50 IJAA COc1ccccc1CCc1nnc(CCC(=O)N[C@H](C)c2cccc3ccccc23)o1 14974996 VWDVYKUDRIHMPI-GOSISDBHSA-N 429.520 4.827 0 50 IJAA O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)C(c1ccccc1)c1ccccc1 102646421 AMDVBCMIBMWQLY-KPOMPZIKSA-N 449.506 4.736 0 50 IJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Br)c2)C(=O)N1c1ccccc1 136457994 GNQZNWLVJIDMTL-PCCBWWKXSA-N 449.304 4.500 0 50 IJAA Cc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)c(C)c1 169758511 CMLWARIVHDFUPI-SFHVURJKSA-N 441.413 4.902 0 50 IJAA Cc1nc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C2CC2)n1 485450358 LZKMWFKJPDSFDN-UHFFFAOYSA-N 425.354 4.501 0 50 IJAA CCC(=O)Nc1cccc(NC(=O)NCc2ccc(CN3CCc4ccccc43)cc2)c1 2325700110 HTHJDFCJIWIAJZ-UHFFFAOYSA-N 428.536 4.920 0 50 IJAA CC[C@H]1CCc2nc(NS(=O)(=O)c3c(C)cc(Br)cc3C)sc2C1 2325842296 UCDBBAGFMUTTRE-LBPRGKRZSA-N 429.405 4.838 0 50 IJAA Cc1csc(C(=O)O)c1S(=O)(=O)N[C@H](c1cccc(C(F)(F)F)c1)C(C)(C)C 2325875757 BDRBMWQYYJKTDL-OAHLLOKOSA-N 435.489 4.839 0 50 IJAA CCCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 2757618 ZTPBHMKQJYTDFV-UKRRQHHQSA-N 445.283 4.836 0 50 IJAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)ccc3C(C)C)cc2)CC1 4121146 RONIRWTXPXKLSM-UHFFFAOYSA-N 437.584 4.585 0 50 IJAA COc1ccc(CN(C(=O)c2cc3nc(C)cc(C)n3n2)C2CCCC2)cc1OC(C)C 11882497 WOJMQZNPORCBOM-UHFFFAOYSA-N 436.556 4.727 0 50 IJAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccc(O)c(OC)c3)C2)cc1 12004740 LYAJQBPNBXFJNI-OAQYLSRUSA-N 446.547 4.927 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2ccc(-n3cccn3)cc2)C1)NCc1ccccc1Cl 12456381 OTQMNUMGWGVYEP-FQEVSTJZSA-N 436.987 4.834 0 50 IJAA Cc1ccc(Cl)cc1N1CCN([C@@H]2CCC(=O)N(Cc3ccc(F)cc3F)CC2)CC1 12510647 PSMZJTVMMWWNIQ-OAQYLSRUSA-N 447.957 4.630 0 50 IJAA CCN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccsc2)CC1 14880935 CUQFULPSUVMWPC-RUZDIDTESA-N 440.653 4.847 0 50 IJAA Cc1cc(C)n(C[C@@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615940 PLJWRLZPKXLFML-CYBMUJFWSA-N 447.486 4.738 0 50 IJAA CSCC[C@H](NC(=O)c1cc(COc2ccc(-c3ccccc3)cc2)c(C)o1)C(=O)O 22033917 FUWPEEDMLHOCKZ-NRFANRHFSA-N 439.533 4.770 0 50 IJAA O=C(c1ccc2ncccc2c1)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 169753031 JUGFNKIDASVLME-UHFFFAOYSA-N 431.927 4.631 0 50 IJAA COCCn1cc(CCC(=O)N[C@@H](c2nc3ccccc3n2C)C(C)C)c2ccccc21 252508524 XONKUXKFBQFKIA-RUZDIDTESA-N 432.568 4.621 0 50 IJAA O=C(Cc1ccc(Cl)cc1)N(CCn1ccnc1)Cc1ccccc1Br 328589828 IWOHRKGVSHOURP-UHFFFAOYSA-N 432.749 4.571 0 50 IJAA O=C(Cc1csc(-c2cccs2)n1)NS(=O)(=O)c1ccccc1-c1ccccc1 2325727860 DUBOKLBWMNCISV-UHFFFAOYSA-N 440.571 4.586 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(OC)cc4C)c3n2)cc1 649097 FKJBUCWJCHTJOG-UHFFFAOYSA-N 438.434 4.912 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccncc2)cc1 907636 KFYMBNIWMYOYCV-UHFFFAOYSA-N 429.549 4.985 0 50 IJAA Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)c(C)c2c1 1128897 MTPRIXVIKGKWOE-HNNXBMFYSA-N 438.549 4.761 0 50 IJAA CCN(CC)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CC)cc1 2264775 CSUJLUUXAYZMHA-UHFFFAOYSA-N 444.626 4.672 0 50 IJAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2728860 CLAVOIQOSRCRLG-UHFFFAOYSA-N 434.561 4.632 0 50 IJAA CCn1cc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3n2)c(C)n1 2803173 IAHMBVNAPMCLJH-UHFFFAOYSA-N 446.507 4.705 0 50 IJAA CCOC(=O)c1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(=O)OCC)c1C 8454523 DTLAOKQZWWIRTJ-UHFFFAOYSA-N 433.570 4.955 0 50 IJAA OC[C@]1(Cc2ccccc2F)CCCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)C1 12589444 ISMTXRHJKZXTTB-DEOSSOPVSA-N 425.935 4.753 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)cc3)cc2)cc1 13936359 ZAPAKRLHLPWSNO-UHFFFAOYSA-N 427.551 4.613 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(C)Cc1cnn(CC)c1C 19637021 HGLVOPCQENCSSX-UHFFFAOYSA-N 442.610 4.945 0 50 IJAA CCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(O)c2ccccc21 100551176 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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[C@@]32C)O[C@@]12CC[C@@H](C)CO2 257357943 QVZULXNXCIFMTL-WAQVQSJTSA-N 430.629 4.973 0 50 IJAA O=C(NC[C@@H](O)c1cc2ccccc2s1)[C@H](c1ccccc1)n1cnc2ccccc21 1875261191 VESWWUQUSSHOEF-QPPBQGQZSA-N 427.529 4.690 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H]([C@H]4CCCO4)C3)c12 1875317520 ANXFIHFLEZPIMH-DNVCBOLYSA-N 445.441 4.858 0 50 IJAA COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(Br)o1 676360 QDKXDJJDKVWUHQ-UHFFFAOYSA-N 436.283 4.818 0 50 IJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccc4O)cc3N2)cc1 866104 XKZBOHYKZZVXLD-HNAYVOBHSA-N 446.429 4.818 0 50 IJAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1176398 JDYPUBJQDHHKLO-HXUWFJFHSA-N 439.298 4.839 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3n2)cc1 2770487 MUNDFRFRWLWHMW-UHFFFAOYSA-N 444.825 4.954 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3nc(C(C)C)cs3)C2)c(OC)c1 12072726 XGKPQOTUDWNYDG-SFHVURJKSA-N 445.629 4.592 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)Cc2cccnc2)CC1 12308936 WKDKYCMYERBWON-GOSISDBHSA-N 434.502 4.919 0 50 IJAA CN(C)CCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccc(Cl)cc12 16392652 FTTZYSHKLFHMIN-UHFFFAOYSA-N 432.749 4.609 0 50 IJAA COc1ccc2nc(-c3ccc(C)o3)cc(C(=O)N3CCN(c4ccccc4)CC3)c2c1 17095424 ZJDVZZLJTLAJMO-UHFFFAOYSA-N 427.504 4.774 0 50 IJAA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(=O)COc1ccc(F)cc1 22064369 AOONAKRYHYPQJX-UHFFFAOYSA-N 428.847 4.758 0 50 IJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138631180 LTKKNGLKBYXBCX-MGBSGCIJSA-N 447.940 4.931 0 50 IJAA CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(Cl)cc2F)c1=O 169756953 JCQGGHWENYEWEX-UHFFFAOYSA-N 434.298 4.866 0 50 IJAA Cc1sc2nc(CN3CCCC3)nc(NCc3noc(-c4cccc(F)c4)n3)c2c1C 170619670 BQZXSNIZXFVUTP-UHFFFAOYSA-N 438.532 4.705 0 50 IJAA C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCC(C(=O)N5CCc6ccccc65)CC4)cc3c2C1 195687913 ABHQOLCQDXEVAC-GOSISDBHSA-N 441.575 4.734 0 50 IJAA C[C@H](CCC(=O)NC1CC1)[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 206109325 DYVCWIDNNCVUOG-IATNCRDFSA-N 431.661 4.672 0 50 IJAA COC(=O)c1nc(NC(=O)[C@@H](CC(C)C)n2cccc2)sc1CCc1ccccc1 263588358 SFQCVVVHRRCTIF-GOSISDBHSA-N 425.554 4.742 0 50 IJAA Fc1ccc(-c2noc(-c3nn(-c4ccccc4F)c4c3CCC4)n2)cc1Cn1ccnc1 1875260246 OQGXGEBCRKDIFD-UHFFFAOYSA-N 444.445 4.601 0 50 IJAA CC(C)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 636650 YDBXRPPRSMRPDY-UHFFFAOYSA-N 440.540 4.779 0 50 IJAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)CC2)cc1Cl 1113731 AHIXNGCAHKWMND-UHFFFAOYSA-N 433.788 4.775 0 50 IJAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 1132698 PCYGOEZCUPFDLG-UHFFFAOYSA-N 437.902 4.694 0 50 IJAA O=c1c2c3c(sc2nc(SCc2ccc4c(c2)OCO4)n1-c1ccccc1)CCC3 2679207 HUCAQPDFQPVQSL-UHFFFAOYSA-N 434.542 4.957 0 50 IJAA CC(C)c1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 2982238 UXISSXGKPXSOPH-UHFFFAOYSA-N 426.513 4.783 0 50 IJAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 11715467 XHUBUMMMEBRNQX-SFHVURJKSA-N 442.478 4.842 0 50 IJAA COc1ccc(-c2nc(CN(C)[C@@H](C)c3ccc4c(c3)OCCO4)c(C)o2)c(OC)c1C 12593054 IODSOJRNAHYGPI-INIZCTEOSA-N 438.524 4.940 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCCC[C@@H]4CCN4CCCC4=O)n3)CCCC2)cc1 12705338 KHKHWAVSKIKADM-JOCHJYFZSA-N 436.600 4.605 0 50 IJAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC(=O)c2cc(=O)c3ccccc3o2)C1 12747513 XNHVJXTVUDWHHK-LJQANCHMSA-N 431.467 4.561 0 50 IJAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1 13941849 SIYIQHCZZZRQTQ-UHFFFAOYSA-N 425.824 4.710 0 50 IJAA COc1c(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc2ccccc2c1Br 13946367 UPUOQTNHZACMCA-UHFFFAOYSA-N 445.338 4.512 0 50 IJAA CCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1csc(C)c1CC 14052266 UIQFDPXAZXTIGA-UHFFFAOYSA-N 431.612 4.649 0 50 IJAA COCCCNC(=O)c1sc2ncnc(NCc3cc4ccccc4s3)c2c1C 15071204 CBBBYEAIPZGAQX-UHFFFAOYSA-N 426.567 4.593 0 50 IJAA C[C@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1nc2ccccc2o1 170591788 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IJAA CSc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 1137740 MXPDZMGDWFSGEZ-UHFFFAOYSA-N 446.981 4.896 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(C)cc2C)cc1 1174409 CVPMSXIQZABFGQ-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 2734668 HFWQCEHXYSLTJX-OAQYLSRUSA-N 434.492 4.752 0 50 IJAA C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 2842858 LQXXRDWYOBUHTR-ZDUSSCGKSA-N 436.459 4.705 0 50 IJAA Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 9340693 JSMQCQSUFKUTJB-UHFFFAOYSA-N 441.520 4.573 0 50 IJAA O=C(c1n[nH]c2ccccc12)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 11662289 DMGQLIWOWYMIKX-NRFANRHFSA-N 431.584 4.645 0 50 IJAA CCC(=O)N(CCOC)Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3 11785411 MWKIKZZYMXXPHB-UHFFFAOYSA-N 426.900 4.669 0 50 IJAA Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)COc3ccccc3Cl)C2)n1 11788055 QKBWLSPXHCLBAL-HXUWFJFHSA-N 435.955 4.814 0 50 IJAA O=C(Nc1ccc(-c2ccco2)cc1)[C@@H]1CCCN(Cc2cccn2-c2cccnc2)C1 12314704 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O=C(c1cccs1)[C@@H]1CCCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 11933190 PQAIPZRANIBNBR-OAHLLOKOSA-N 435.471 4.836 0 50 IJAA O=C(CCc1cccnc1)NC[C@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 12022456 SJXLVVHSZFCWEA-GOSISDBHSA-N 426.438 4.820 0 50 IJAA CSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2coc4c2C(=O)CCC4)O3)cc1 12023747 OUHAIQSPSUHDFR-SFHVURJKSA-N 433.529 4.921 0 50 IJAA COc1cccc(-c2nc(CN3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)c1OC 12300827 VLCMVIXDWHHXFB-MRXNPFEDSA-N 426.538 4.824 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1cnn(CC)c1C 17096101 KXXGEJHGRCTFDO-UHFFFAOYSA-N 428.583 4.603 0 50 IJAA COc1ccc(OC)c([C@@H]2NC(=O)NC3=Nc4ccccc4NC(c4ccccc4)=C32)c1 22171440 FXKMKRMBAGCSGL-QHCPKHFHSA-N 426.476 4.625 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3c(F)cccc3F)C2)cc1Cl 39537989 WVUUMAOBKFCRIH-AWEZNQCLSA-N 436.886 4.898 0 50 IJAA COc1ccc(NC(=O)COc2c(Br)cccc2OC(F)F)cc1Cl 225824826 RLMJGGAWRVLCEL-UHFFFAOYSA-N 436.636 4.730 0 50 IJAA C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1NC(=O)c1ccc2c(ccn2Cc2ccccc2)c1 2325738852 JCGIBIIIBFVKAL-RLWLMLJZSA-N 438.575 4.725 0 50 IJAA C[C@@H](c1ccncc1)N1CCC(NC(=O)c2cc3c(O)nc4ccccc4c3s2)CC1 2325870501 ABASDNRBYNWKCZ-HNNXBMFYSA-N 432.549 4.506 0 50 IJAA O=C(c1cccnc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1 755004 FBTXKABBDISDJY-FQEVSTJZSA-N 446.308 4.712 0 50 IJAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1F)c1ccc(Cl)cc1 2998917 MWRQRWZQDMZTDZ-UHFFFAOYSA-N 428.876 4.967 0 50 IJAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)/C=C/c2cccs2)C1 14982290 BEGYWQYWJCVSHV-BBVFFXRHSA-N 436.606 4.953 0 50 IJAA CC(C)C[C@@]1(C2CCN(Cc3ccccc3)CC2)NC(=O)N(CCc2cccs2)C1=O 14988765 OGXDQJQTAAQMKZ-VWLOTQADSA-N 439.625 4.540 0 50 IJAA CCc1c(C)sc(NC(=O)CCC(=O)O)c1C(=O)Nc1cccc(C(F)(F)F)c1 17095759 XOTNTSHWTYEADL-UHFFFAOYSA-N 428.432 4.693 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(N)=O)C1 19645145 FZRVAJWJYAEIRV-OIISXLGYSA-N 446.613 4.774 0 50 IJAA COc1ccccc1CC1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1 225473998 FUVSQZOGXPAYPL-UHFFFAOYSA-N 445.441 4.859 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 239038645 DPBLHHWDOSBSEZ-STEAMIEHSA-N 439.533 4.588 0 50 IJAA Cc1nccn1CC[C@@H]1CCCCN1C(=O)c1cc(-c2cccnc2)nc2ccccc12 952964088 BAQOSYWDHTWCMZ-NRFANRHFSA-N 425.536 4.887 0 50 IJAA COc1ccc(OCCCN2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc1 1704340271 XXWHKFYBGYZNBB-MHZLTWQESA-N 429.564 4.901 0 50 IJAA COC(=O)c1cc(C)nc2nc(SCc3cccc(Oc4ccccc4)c3)nc(O)c12 1875338873 OQKJKRSVAZFKGJ-UHFFFAOYSA-N 433.489 4.910 0 50 IJAA O=C(Nc1cccc(C(=O)NCc2cccs2)c1)N[C@@H](CN1CCCC1)c1ccccc1 2325748596 QNENBZMYZPAQSG-QHCPKHFHSA-N 448.592 4.637 0 50 IJAA O=C1N(Cl)C2(c3ccccc3)N(Cl)C(=O)N(Cl)C2(c2ccccc2)N1Cl 640949 FJQZXCPWAGYPSD-UHFFFAOYSA-N 432.094 4.783 0 50 IJAA in-vitro CCc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 821427 SPSCOLYLNNKFIB-UHFFFAOYSA-N 428.941 4.736 0 50 IJAA CC(C)C(=O)Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 1120229 QWNWBKAXWXYALJ-UHFFFAOYSA-N 442.684 4.791 0 50 IJAA COc1ccc(CCNC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)cc1 2748459 UAGXSRDGKRICKQ-UHFFFAOYSA-N 442.515 4.900 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4c5ccccc5C[C@H]4C)c3n2)cc1 2770269 BPXJYXRVHSRVNC-CQSZACIVSA-N 434.446 4.934 0 50 IJAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CCOC)cc1 2838597 BJVOQJWYRLLFOX-UHFFFAOYSA-N 430.961 4.538 0 50 IJAA CCOc1cc(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc(OCC)c1OCC 2859448 QUCNFKOHBDOFJC-UHFFFAOYSA-N 443.525 4.703 0 50 IJAA CCOC(=O)c1cc(OC(=O)C(c2ccccc2)c2ccccc2)n(-c2ccccc2)n1 2873087 UPLMRVOVJVDPLL-UHFFFAOYSA-N 426.472 4.787 0 50 IJAA CC(C)(C)c1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1 8601275 ADZODYJRGXMVJX-NRFANRHFSA-N 427.591 4.991 0 50 IJAA COc1ccccc1CN1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 11933004 YZFVKOGOCKJVLA-UHFFFAOYSA-N 430.548 4.669 0 50 IJAA Cn1cc(CN2CCC[C@H]2c2nc3ccccc3s2)c(-c2ccc3c(c2)OCCO3)n1 12053023 DCQJHLKIVPUIMA-IBGZPJMESA-N 432.549 4.805 0 50 IJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC/C=C/C(C)C)cnc2n1CC(C)C 14748193 IEOGJVJRDARARB-VOTSOKGWSA-N 438.528 4.948 0 50 IJAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCC(C)C)C3 14997663 CDHTWMBPIZGVAS-GOSISDBHSA-N 447.604 4.771 0 50 IJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 253376237 SMQPALBQOAGWGP-WXFUMESZSA-N 428.488 4.527 0 50 IJAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1ccc(C(=O)O)cc1)CC(=O)O2 253399873 DIZLUWINSPFELH-SFHVURJKSA-N 426.424 4.908 0 50 IJAA biogenic CCOC(=O)c1ccc2c(c1)nc(/C(Cl)=C/c1cc(OC)c(OC)c(OC)c1)n2CC 253424682 JLZFPWDEPXNGPD-YBEGLDIGSA-N 444.915 4.996 0 50 IJAA COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253614182 HAKHLVOKNOTMNL-DCCDBUTASA-N 432.557 4.515 0 50 IJAA CN(Cc1csc(COc2ccc(Cl)cc2)n1)Cc1cnc(-n2cccn2)s1 2325841272 MAMQFWMGELUNBS-UHFFFAOYSA-N 431.974 4.650 0 50 IJAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c1 825894 CAZMRVUANOUHSA-INIZCTEOSA-N 430.788 4.716 0 50 IJAA Cc1cc(C)cc(OCC(=O)Nc2ccccc2NC(=O)COc2cc(C)cc(C)c2)c1 2856130 HWXMNDLCWSBQMN-UHFFFAOYSA-N 432.520 4.955 0 50 IJAA O=C(Cc1cccc2ccccc12)NC[C@@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 11841115 LAMSHPFORVJUMX-FQEVSTJZSA-N 429.907 4.613 0 50 IJAA O=C(Cc1ccccc1)NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 12376205 KSONMXFBZCVYRV-UHFFFAOYSA-N 448.451 4.972 0 50 IJAA COc1ccc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c(C)c1C 12573387 UBWPAYMAZXMZPD-UHFFFAOYSA-N 436.531 4.737 0 50 IJAA CC(C)c1csc(CN2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)n1 12597594 BFIIQFBCPOFQGH-KRWDZBQOSA-N 432.033 4.980 0 50 IJAA CCC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12744671 FIERWQRETRWHSH-XMMPIXPASA-N 448.607 4.604 0 50 IJAA CC(C)c1cc(C(=O)N(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)on1 12754391 OEEXIIASPXLACL-SFHVURJKSA-N 437.506 4.844 0 50 IJAA COC(=O)[C@@H](NC(=O)NC12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2)c1ccccc1 16362242 LOFRWOSPRKIQQQ-LBBFSEDTSA-N 432.564 4.799 0 50 IJAA CCOc1ccc(OCc2ccc(-c3nnc(S)n3CCCN(CC)CC)o2)cc1 20028603 PPKUEGLENOZTIE-UHFFFAOYSA-N 430.574 4.536 0 50 IJAA COc1ccc(-n2cc(CNCCc3nc(C)cc(C)n3)c(-c3ccccc3Cl)n2)cc1 20920436 LWWQELLQYMRXGU-UHFFFAOYSA-N 447.970 4.940 0 50 IJAA C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OC[C@@H]1CCCO1 21999861 BBKDWPHJZANJGB-KDOFPFPSSA-N 428.872 4.565 0 50 IJAA biogenic,in-vitro Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(F)cc2)n1C[C@@H]1CCCO1 55358676 RLDYWRLICHMDBM-QFIPXVFZSA-N 440.588 4.829 0 50 IJAA COc1cc(C(=O)OC[C@@H]2CCCN3C[C@H](C4CCCCC4)C[C@@H]23)cc(OC)c1OC 230040466 DQQSJVFAXXWRKE-TYPHKJRUSA-N 431.573 4.550 0 50 IJAA biogenic COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)cc1 253405392 IGRZAMVKZGKWNA-LJQANCHMSA-N 444.414 4.827 0 50 IJAA biogenic CC(C)c1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 682012 CRXBTAWIUPPYTH-UHFFFAOYSA-N 436.577 4.664 0 50 IJAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1 780426 YROGQEKWCFDWCX-UHFFFAOYSA-N 437.323 4.502 0 50 IJAA CCOc1c(Cl)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1Cl 1134169 LBBIUUFHPMMGSO-UHFFFAOYSA-N 445.349 4.658 0 50 IJAA CSc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 1151347 RISZHJQYBWPLEC-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA O=C(N[C@@H](Cc1ccc2ccccc2n1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2244304 IDOMHXAHHXHYMO-VWLOTQADSA-N 438.483 4.769 0 50 IJAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 2855085 QYPIVAGGHSUQIL-GOSISDBHSA-N 432.611 4.679 0 50 IJAA CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 12380129 OTCBNFGLCZJBIQ-CABCVRRESA-N 430.715 4.839 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2cccc(N(C)C)c2)C1 12434486 HZURNUXRQXAIIE-QGZVFWFLSA-N 443.975 4.686 0 50 IJAA CCN(Cc1ccc(OC)c(COC)c1)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 12507472 ZATXUMBDPARCMZ-DEOSSOPVSA-N 440.628 4.627 0 50 IJAA CCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1 13750838 MUXATVDWXKNNEM-UHFFFAOYSA-N 446.528 4.768 0 50 IJAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 19633304 MKJXZMVEWWCGDA-NWDGAFQWSA-N 441.336 4.650 0 50 IJAA COc1ccc(-c2cc(=N[C@H](CCSC)C(=O)O)c3cc(C)c(C)cc3o2)cc1OC 245391885 MZOJDDAAHPPERT-GOSISDBHSA-N 441.549 4.841 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc4c(c3)OCO4)C2=C1O 409413721 GNQUKSKWQQUIOF-JOCHJYFZSA-N 429.476 4.801 0 50 IJAA NC(=O)c1cc(NC(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)ccc1F 1857530859 ZKKXNCKTNFNPQM-UHFFFAOYSA-N 448.885 4.742 0 50 IJAA C[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)N1CCC(c2nc3ccccc3s2)CC1 1875335418 ICWZVJYDHVALAN-DENIHFKCSA-N 448.636 4.953 0 50 IJAA CC(=O)c1cccnc1N1CC[C@@H]2C[C@@H](NC(=O)C3CC4(C3)CC3(CCC3)C4)CC[C@@H]2C1 1875337760 FEWAOFFNHSMUIQ-SJBKTWHCSA-N 435.612 4.756 0 50 IJAA C[C@H](NC(=O)c1ccc(CN2CCc3ccccc32)cc1)c1cccc(N2CCOC2=O)c1 2325729077 CQVBLQIQMUTBGA-IBGZPJMESA-N 441.531 4.697 0 50 IJAA CC[C@@H](NC(=O)NCc1cccc(-c2cccnc2)c1)[C@@H](O)c1c(F)cccc1Cl 2325738543 QLEAIIBQYCWYJO-IFMALSPDSA-N 427.907 4.853 0 50 IJAA CC(C)OC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 731831 XMNUVMNYGRZIKT-UHFFFAOYSA-N 434.970 4.633 0 50 IJAA COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OC[C@H]2CCCO2)cc1OC 783859 XGUBHDMKXDSYFW-OAHLLOKOSA-N 425.403 4.533 0 50 IJAA CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 825585 QNSVRQGFFPETAV-UHFFFAOYSA-N 441.251 4.706 0 50 IJAA O=C(c1cc(Cl)ccc1Cl)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 1112088 ACZMODPPJFSBRK-UHFFFAOYSA-N 432.134 4.898 0 50 IJAA O=C(NCCc1ccccc1)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 4670491 VHAQRLKUCPOEFW-UHFFFAOYSA-N 428.576 4.837 0 50 IJAA C[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)[C@H](C)CN1C(=O)C12CC3CC(CC(C3)C1)C2 4893325 MSUDJJLYIIQOQD-XXQJYCGQSA-N 438.656 4.867 0 50 IJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 8603414 SSBVQXUSJXNGQG-QHCPKHFHSA-N 449.551 4.892 0 50 IJAA Cc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)CNC(=O)c1ccc(Cl)cc1 9226319 RPHYPOCFCLRVKP-UHFFFAOYSA-N 430.895 4.627 0 50 IJAA O=C(c1cccc(F)c1F)N(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 11662484 ARZNMIKTJGJYKX-HXUWFJFHSA-N 433.587 4.548 0 50 IJAA O=C(NC[C@@H]1Cc2cc(-c3cccnc3)cc(F)c2O1)[C@H]1CCCc2c1[nH]c1ccccc21 11880520 NAUUXBJSENFWKZ-UGKGYDQZSA-N 441.506 4.909 0 50 IJAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NC1CCCC1)CC3 12333054 DANMVRNIDDQWEP-KRWDZBQOSA-N 447.526 4.915 0 50 IJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3cccs3)cnc2n1C 14530477 DEGUEQVMWXWTRN-UHFFFAOYSA-N 448.548 4.605 0 50 IJAA O=C(CSc1ccc(Sc2ccc(SCC(=O)NC3CC3)cc2)cc1)NC1CC1 15413906 HXWRBHAECABTJP-UHFFFAOYSA-N 444.647 4.579 0 50 IJAA COc1ccc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)c(C)c1C 22077919 GFZWUVBRDMWIFO-RUZDIDTESA-N 427.552 4.818 0 50 IJAA C[C@H](NC(=O)NC1(c2ccc(Br)cc2)CCC1)c1ccc2c(c1)OCCO2 170621151 OTKQWHRVLRDVQE-AWEZNQCLSA-N 431.330 4.660 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(c5ccccc5CC4)[C@H]3[C@H]3C=C[C@H]31)C2 230123199 ATEQWOWTNPGFGE-FLPHMHRBSA-N 441.575 4.510 0 50 IJAA C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccco1)CC(=O)O3 254816833 RWCVMLCYBFWAQS-QAPCUYQASA-N 438.476 4.908 0 50 IJAA CC(C)(C)c1nc2cc(NC(=O)[C@@]3(N)CCc4cc(Br)ccc4C3)ccc2o1 1875362512 IEMYEIPFWSENIG-JOCHJYFZSA-N 442.357 4.713 0 50 IJAA CC[C@H](Cc1ccccc1)C(=O)N1CCC[S@@](=O)(=NC(=O)[C@@H]2CCC(C)=C(C)C2)CC1 2332238678 HPASOKRAPFAPIL-PKIAKLFDSA-N 444.641 4.619 0 50 IJAA Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1 916188 XPZDXYPJUIEZOV-UHFFFAOYSA-N 444.560 4.945 0 50 IJAA Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 1121983 CXRZOHNIVIQTSP-UHFFFAOYSA-N 444.940 4.700 0 50 IJAA CC[C@H](Sc1nnc(COc2ccccc2C)n1C)C(=O)Nc1ccc(Cl)cc1 1144368 BQLFJSQLVMTNNQ-SFHVURJKSA-N 430.961 4.865 0 50 IJAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(Br)cc1F 2809124 XOUXYRVCJWRWHK-UHFFFAOYSA-N 436.302 4.544 0 50 IJAA CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)Nc1cccc(F)c1 9262801 JNCMWEGDYGWOKS-UHFFFAOYSA-N 442.560 4.660 0 50 IJAA Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2F)c1 9817159 KMWRAKZKQNSZBW-UHFFFAOYSA-N 435.322 4.517 0 50 IJAA O=C(Cn1nc2ccccc2n1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 11933810 STCPSBGOTYGDDJ-VWLOTQADSA-N 441.922 4.740 0 50 IJAA CN(C[C@H]1CCCCO1)C1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 12162061 BYBHGMPBFUYVLJ-AREMUKBSSA-N 435.612 4.728 0 50 IJAA CCc1noc(C)c1C(=O)N(Cc1cccnc1)CC1CCN(Cc2ccccc2C)CC1 12302459 TZXDVOQCVHLMMH-UHFFFAOYSA-N 446.595 4.803 0 50 IJAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3cccc(OC4CCCC4)c3)C2)CC1 12712693 CTKNNLIESGBNHI-JOCHJYFZSA-N 441.660 4.553 0 50 IJAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCCO4)c2)OCCN(C(=O)C2CC2)C3)s1 14989591 SQJRXLFCFHXKGE-HXUWFJFHSA-N 427.566 4.802 0 50 IJAA Cc1nc(C(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cs1 15069750 UXNSQJPQLMLUDZ-HXUWFJFHSA-N 441.560 4.990 0 50 IJAA COc1cccc(C2=N/C(=C\c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)O2)c1 16247819 UYPRYZJRIJFFMB-MTJSOVHGSA-N 433.435 4.766 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2sc(C)c(-c3ccc(C)c(C)c3)c2C(N)=O)[C@@H](C(=O)O)C1 19632133 JOSFSPPYPYFXJQ-ROUUACIJSA-N 440.565 4.825 0 50 IJAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 19633072 TWUMTSWYBJCVKU-UXHICEINSA-N 441.000 4.939 0 50 IJAA CCn1ncc(-c2csc(NC(=O)c3ccccc3OCc3c(C)noc3C)n2)c1C 20616395 UUUSVKVJKYTHOV-UHFFFAOYSA-N 437.525 4.771 0 50 IJAA CC(=O)CC[C@@H]1C(=O)c2c(O)cc(O[C@H](C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C 71769537 RJCHLQZXSWIIAI-KNKQGSTJSA-N 437.536 4.715 0 50 IJAA CCOC(=O)c1ccnc(-c2ccccc2)c1NC(=O)CCc1nc(-c2cccs2)no1 240465932 GBMUFCLZXMSWRX-UHFFFAOYSA-N 448.504 4.608 0 50 IJAA COC(=O)c1ccc2cc(CCNC(=O)Nc3ncc(-c4ccccc4F)s3)oc2c1 1466997995 JRCLDDQNPILFCU-UHFFFAOYSA-N 439.468 4.846 0 50 IJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCc3c([nH]c4ccccc34)C2)CC1 1775968480 JEYYEKIKLIOEFJ-WGSAOQKQSA-N 427.548 4.515 0 50 IJAA O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N[C@@H]1COc2ccccc2C1=O 2325839503 VRSAWKWPMJLGIP-JOCHJYFZSA-N 428.463 4.667 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cc(Cl)ccc2C)cc1 979201 WVKXFCCKIKSZJI-UHFFFAOYSA-N 434.989 4.555 0 50 IJAA Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)[C@H]1CCCC[C@H]1C(=O)OCC(F)(F)F 1075742 SPRRXHSRYFFKFG-JKSUJKDBSA-N 444.881 4.700 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1C 1110542 LGLBEYBRMUJVCZ-UHFFFAOYSA-N 426.513 4.661 0 50 IJAA O=C(O)c1cccc(NC(=O)c2ccc(COc3ccccc3Br)cc2)c1 12649262 FIDMYKKRXMTPGW-UHFFFAOYSA-N 426.266 4.979 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 138475547 NLZCXAXJWQROJP-PBWTXFEYSA-N 441.549 4.812 0 50 IJAA CCCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1C 231423241 FIWMZISKQPVBCC-UHFFFAOYSA-N 443.396 4.602 0 50 IJAA COc1ccc(C2=NN3[C@H](C(C)C)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 239415395 UJBSPNJCXQOSFO-UTKZUKDTSA-N 431.330 4.992 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc(OC)c1O 253399979 DNLCHNBAJUVYQQ-KRWDZBQOSA-N 444.439 4.624 0 50 IJAA biogenic C[C@H](OC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(=O)c1c[nH]c2ncccc12 2325718439 INOZYUDIOGKMNF-HEWZJLJBSA-N 431.423 4.717 0 50 IJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccc(OC)c2)N2NC=NC2=N3)cc1 635927 FPQUAGOGEBQRCM-JWQCQUIFSA-N 438.487 4.508 0 50 IJAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1 1055974 KSOUGTFYTNBMFE-UHFFFAOYSA-N 434.439 4.539 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NCc1ccc(N2CCNC2=O)cc1 12074291 AHBOUULTSDPQKX-JOCHJYFZSA-N 429.568 4.514 0 50 IJAA CCCCNC(=O)[C@@H]1C[C@H](COc2ccc(C)nc2)CN(Cc2ccc3ccccc3c2)C1 14537692 VHIRUEAWJJRLDH-JYFHCDHNSA-N 445.607 4.977 0 50 IJAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1 19913110 NTEIGKYXAFUXTH-LTGZKZEYSA-N 433.577 4.842 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccc3nonc3c2)cc1 55099305 HRTGSCIKAZLQMR-UHFFFAOYSA-N 429.455 4.513 0 50 IJAA Cc1ccc([C@H]2c3ccccc3NC(=O)CN2C(=O)c2cccc(Br)c2)cc1 170612680 URLIWVAHLRCVSV-QFIPXVFZSA-N 435.321 4.941 0 50 IJAA CCOC(=O)c1c(NC(=O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)sc2c1CC[C@H](C)C2 238924235 RFPUDJTYKWVUIJ-DXMSMQRWSA-N 432.630 4.889 0 50 IJAA C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F 252477957 YOAXKCCPGHNSNS-SRABZTEZSA-N 426.479 4.713 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccncc2)cc1 907631 PEKXCOBURHJHMX-UHFFFAOYSA-N 429.549 4.985 0 50 IJAA COC(=O)c1cc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)cc(C(=O)OC)c1 1004360 CQYROMQMFGFVDB-UHFFFAOYSA-N 427.840 4.734 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)NCCC3=CCCCC3)cc2)S(C)(=O)=O)cc1C 1149769 PIEFHJBFDCKGJY-UHFFFAOYSA-N 440.609 4.890 0 50 IJAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156685 XEBILRHRRRTBQP-INIZCTEOSA-N 428.291 4.703 0 50 IJAA O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Br)c1 2836931 UPWQENYAUAQUCU-UHFFFAOYSA-N 439.265 4.652 0 50 IJAA CSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4C)n12)CCC3 2885228 GIWWQQHEYKMSIJ-UHFFFAOYSA-N 441.607 4.589 0 50 IJAA CCOC(=O)c1cccc(NC(=O)C[C@H](c2ccc(F)cc2)N2Cc3ccccc3C2=O)c1 8593105 OFCPKYHSGXECAB-HSZRJFAPSA-N 446.478 4.728 0 50 IJAA CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)CSc1ccncc1)CCO2 11909843 XVMBFYQHWHMEND-RUZDIDTESA-N 434.561 4.721 0 50 IJAA Cc1ccc(-n2cc(CN3CCC(C(=O)N4CCCC4)CC3)c(-c3cccc(C)c3)n2)cc1 12003861 ACGAEAKNKZIMCQ-UHFFFAOYSA-N 442.607 4.991 0 50 IJAA Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)/C=C/c3cccs3)c(N(C)C)nc12 12028571 KHDFHUFIJDQSNS-RJRNSMGGSA-N 435.593 4.892 0 50 IJAA CC(C)CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)NC2CCCC2)C1 14533416 PBWIBDHTAKCGDJ-ZWKOTPCHSA-N 426.523 4.737 0 50 IJAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccccn2)CC1 14881751 QVPCAUHMHWPQRF-QHCPKHFHSA-N 437.971 4.924 0 50 IJAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(C)cc4)Oc4ccccc4[C@H]3C2)cc1OC 19879291 FYZNTHQMTMCFGA-QFQXNSOFSA-N 428.488 4.765 0 50 IJAA CC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C(C)(C)N1CCOCC1 22203826 VSLJBRUOVBWFNV-YPLUBFQTSA-N 438.403 4.848 0 50 IJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccc(Cl)c2Cl)o1 100727324 FBYPVBGLURAFHW-UHFFFAOYSA-N 436.291 4.834 0 50 IJAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2cccc(F)c2)[C@H]1C(=O)c1ccccc1 239274857 ATKPPXARVSMIPU-TTZMFTMZSA-N 430.475 4.631 0 50 IJAA C[C@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@H]2CCOC2)CCC12CCOCC2 461704185 QMNZLVCWVGBVQB-WOJBJXKFSA-N 432.568 4.530 0 50 IJAA COc1cc(NC(=O)N2CC=C(c3ccccc3C(F)(F)F)CC2)ccc1NC(C)=O 478215841 ZZEGHKDEKXFKKY-UHFFFAOYSA-N 433.430 4.994 0 50 IJAA C[C@@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)c1nccs1 754735611 VCXAZBAXGHMBTI-HNNXBMFYSA-N 431.517 4.663 0 50 IJAA C[C@H]1CN(Cc2ccc(CNC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C[C@@H](C)O1 914870930 XRLBGFWKGHJSFR-IYBDPMFKSA-N 437.531 4.801 0 50 IJAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 1848443690 QMQIQBOGXYYATH-UZRMFGFQSA-N 430.629 4.685 0 50 IJAA Cc1onc(-c2ccccc2F)c1C(=O)Nc1ccc(N2CCC(CN(C)C)CC2)cc1 1875338586 CVMMGHINQUIKMD-UHFFFAOYSA-N 436.531 4.819 0 50 IJAA CCN(CCNC(=O)c1c(Cl)cccc1Cl)C(=O)Cc1cccc(C)c1Cl 1875344760 MDFXIDZROQFHIS-UHFFFAOYSA-N 427.759 4.776 0 50 IJAA OC1(c2ccc(Br)cc2)CCN(Cc2ccc(Br)cc2)CC1 757047 SNHYQAAJLBLMRA-UHFFFAOYSA-N 425.164 4.695 0 50 IJAA CC[C@@H](SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1 1073003 HGXUVFLIBUMLOE-ZWUNQBBJSA-N 446.532 4.877 0 50 IJAA COc1ccc(C(=O)N[C@H](Oc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1OC 1187839 UGMUWONBGCOCGN-MRXNPFEDSA-N 439.122 4.862 0 50 IJAA C[C@@H](NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2078487 PBRSVTJKRLUMKY-QGZVFWFLSA-N 434.989 4.541 0 50 IJAA CC(C)(C)c1ccc(COn2c(=O)c(-c3ccc(Cl)cc3)[n+]([O-])c3ccccc32)cc1 2313274 JKAQRGFNTBGLBK-UHFFFAOYSA-N 434.923 4.882 0 50 IJAA CCCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@H](C)C2 2768041 XVKMMEHECIIJPU-ZDUSSCGKSA-N 425.506 4.798 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F 11933400 ROIAIUSOABIWHH-LJQANCHMSA-N 434.446 4.921 0 50 IJAA CC(=O)c1ccc(OCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)cc1 12194389 LXRCIFKMNZJMRV-HSZRJFAPSA-N 431.536 4.592 0 50 IJAA CC(C)c1ccc(CN2CCC[C@@]3(CCN(C(=O)CCc4ccc5c(c4)OCO5)C3)C2)cc1 12202351 MHWVPIMPKNXKNH-MUUNZHRXSA-N 448.607 4.986 0 50 IJAA Cc1ccccc1[C@@H]1CCCN(C(=O)C2CCN(c3nc(C)c4ccccc4n3)CC2)C1 14983163 GGYFMYCKVQUBBX-JOCHJYFZSA-N 428.580 4.869 0 50 IJAA CC[C@H](C)c1ccccc1OCCOc1ccc(/C=C2\SC(=N)NC2=O)cc1OC 15800310 GQLAIWGBYIDKMN-JTMDUIFQSA-N 426.538 4.805 0 50 IJAA Cc1cccc(-c2nc(CN3CCN(Cc4cc(=O)oc5cc(C)ccc45)CC3)c(C)o2)c1 20417563 YWKFKMGYHYONAI-UHFFFAOYSA-N 443.547 4.691 0 50 IJAA CCc1cccc(CC)c1NC(=O)CN(CC)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1 225670213 SBZNNQITOZFKPR-NRFANRHFSA-N 431.621 4.861 0 50 IJAA CCCS(=O)(=O)Nc1cccc(NC(=O)N(Cc2ccc(F)cc2F)CC(C)C)c1 1875264586 OUPNBEPPZQUYKR-UHFFFAOYSA-N 439.528 4.807 0 50 IJAA Cc1sc2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c2c1C 755287 PDHZMHCQXBORBO-UHFFFAOYSA-N 427.595 4.605 0 50 IJAA Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCc1ccc(Cl)cc1 2850798 JXGHZFQWZCNLGM-UHFFFAOYSA-N 425.307 4.572 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)Cc2cccnc2)CC1 12308935 WKDKYCMYERBWON-SFHVURJKSA-N 434.502 4.919 0 50 IJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccnc2)CC1 14985151 PBLZQHFRMXWQLZ-QHCPKHFHSA-N 437.584 4.878 0 50 IJAA COc1cc(Cl)ccc1OCc1cc(C(=O)NCc2ccccc2C(F)(F)F)no1 15073210 XSVOCYJMKCGBLY-UHFFFAOYSA-N 440.805 4.864 0 50 IJAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1OC 19641319 SDIRNXQAYYDAMC-HZPDHXFCSA-N 444.553 4.709 0 50 IJAA O=C(NC1CCC(C(=O)O)CC1)c1cc(-c2nc3ccccc3s2)nc2ccccc12 238088895 XVZFQATVPXHYRK-UHFFFAOYSA-N 431.517 4.885 0 50 IJAA C[C@@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@H]2CCCO2)CCC12CCOCC2 461252059 ZAZUPQBJJONNHH-PZJWPPBQSA-N 432.568 4.673 0 50 IJAA O=C(c1cnc(C2OCCO2)s1)N1CCCCC[C@@H]1c1ccc(C(F)(F)F)cc1 807449614 JQJYWLYPPUMQRX-OAHLLOKOSA-N 426.460 4.965 0 50 IJAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3c[nH]c4ccc(C(=O)O)cc34)nc2-c2ccccc2)o1 1848442795 JOCNKEWDTVJCQZ-UHFFFAOYSA-N 427.416 4.557 0 50 IJAA O=C(NC[C@@H]1[C@H](C2CC2)CCN1c1nc2ccc(F)cc2o1)[C@H](Cc1ccccc1)C1CC1 1875337367 YGLAXKAAIIXXRP-WMTXJRDZSA-N 447.554 4.957 0 50 IJAA COc1ccc(OC)c(-c2cc(C(=O)Nc3nnc(C4CC4)s3)c3ccccc3n2)c1 1116375 CAYVKXHSORFNIP-UHFFFAOYSA-N 432.505 4.900 0 50 IJAA CC[C@H](C(=O)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC 2864506 LTCYHVWCGMDAQR-ZWKOTPCHSA-N 437.319 4.948 0 50 IJAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 2955893 HSLNOIMMDBCGMC-DHZHZOJOSA-N 425.897 4.712 0 50 IJAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)n1 11868738 IDAZCNFWSWKQNY-OAQYLSRUSA-N 441.510 4.797 0 50 IJAA C[C@H](c1ccco1)N(C)Cc1cc2cc3c(cc2n(CCN2CCCCC2)c1=O)CCC3 11976555 NJUKUHXQMNEKMG-HXUWFJFHSA-N 433.596 4.762 0 50 IJAA Cc1noc(C)c1CC(=O)NC[C@@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 12079505 SDUQZRPYNIGYRI-INIZCTEOSA-N 430.426 4.640 0 50 IJAA CCCCc1nc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c[nH]1 15065557 XGZNLNGDEFQOJQ-HSZRJFAPSA-N 433.556 4.933 0 50 IJAA Cc1cc2nc(CN(C)Cc3nc(Cc4cccc(C(F)(F)F)c4)no3)[nH]c2cc1C 20598545 IRLCSTBLSRNXQT-UHFFFAOYSA-N 429.446 4.804 0 50 IJAA COc1cc(C(=O)Nc2c(O)c(Cl)cc(Cl)c2Cl)cnc1Br 170607598 RSWMJLUBBOXQRX-UHFFFAOYSA-N 426.481 4.771 0 50 IJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 245310049 GXKIREHZUOTFOE-WXFUMESZSA-N 446.478 4.666 0 50 IJAA Cc1cc(N[C@H](C)C(=O)Nc2ccc(Br)cc2)ccc1OC1CCOCC1 738429029 OUZQLOZWKPMPIC-OAHLLOKOSA-N 433.346 4.754 0 50 IJAA CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1 2325737353 KCPCXUGBTGUCET-WMQCIHAUSA-N 449.378 4.784 0 50 IJAA O=C(NCc1cccnc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865896 FDYAFRSSEFXQOM-YPMHNXCESA-N 441.866 4.583 0 50 IJAA CC(C)(C)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 949963 VDUQPDFEESRQQH-UHFFFAOYSA-N 431.359 4.799 0 50 IJAA CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 1059703 ARNSPWNBWMCTQW-SFHVURJKSA-N 437.348 4.957 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(F)cc2)cc1 1171549 CIMYXIYTUGUGOB-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA CC(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2682759 MGJIKKLPQUBKLN-NSHDSACASA-N 437.607 4.748 0 50 IJAA Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)c1 3031163 RJHFGZJOBRNRQX-UHFFFAOYSA-N 430.545 4.864 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN[C@H](C)c2cn(C)nc2C)cc1F 11843684 UOJQKWWDGSAGPA-QGZVFWFLSA-N 433.531 4.888 0 50 IJAA COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@H]2C(=O)Nc1cc(C)cc(C)c1 11969885 QGBQETBYYXPLHX-NRFANRHFSA-N 438.568 4.570 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccco2)c1OC 12112273 NKVFLFUIZFGDPX-RUZDIDTESA-N 430.504 4.885 0 50 IJAA O=C(c1ccncc1)N1CC[C@@H]2[C@H](CCCN2C(=O)[C@@H](c2ccccc2)C2CCCC2)C1 12244658 VMGMSEFUCXAXLE-SDHSZQHLSA-N 431.580 4.509 0 50 IJAA CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c(C)n1 12386338 KDXXZHBZHFASCN-UHFFFAOYSA-N 436.531 4.994 0 50 IJAA CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 14186227 RNYPUDKMCJZARZ-UHFFFAOYSA-N 441.575 4.883 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C2CSCCSC2)C1 15069737 CXRRVKMVFZENGS-HNNXBMFYSA-N 429.051 4.628 0 50 IJAA COc1cc(/C=C2\SC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C 15800303 JJVOVSWPBYINDC-WQRHYEAKSA-N 433.913 4.747 0 50 IJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(-n4cc(Cl)cn4)cc3)sc21 20617041 OUWPRMKKPVXSPF-UHFFFAOYSA-N 425.823 4.745 0 50 IJAA CC(C)Cc1ccc(C(=O)CCC(=O)N2CCC(O)(Cc3cccc(F)c3)CC2)cc1 170598518 UFAQBFGIICXGDR-UHFFFAOYSA-N 425.544 4.583 0 50 IJAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239165326 NYGGRSQZLHLJPK-PBWTXFEYSA-N 439.533 4.752 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 239433933 YTTQBINDFOXQJF-HYVNUMGLSA-N 444.597 4.541 0 50 IJAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc2c1OCCO2 263585114 FGSBJZKEWJNXCP-IBGZPJMESA-N 440.499 4.944 0 50 IJAA biogenic O=S(=O)(NCc1cccc(Oc2ccccc2F)c1)N1CCC2(CCCCC2)CC1 1475456486 NLWVONHYWJPDSH-UHFFFAOYSA-N 432.561 4.999 0 50 IJAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 687604 OSCJRUPRYJSQNY-UHFFFAOYSA-N 428.583 4.638 0 50 IJAA CCOc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1Br 849410 ROAVMCFGHCHHER-UHFFFAOYSA-N 439.737 4.590 0 50 IJAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1C 950246 NWQXWAVZFAELMU-UHFFFAOYSA-N 449.576 4.568 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)cc1 980275 BFMXVIHTAZJZIT-UHFFFAOYSA-N 449.301 4.641 0 50 IJAA CCCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C)cc2C)c2cc(Br)ccc21 1075837 ZLZXUMCYATTZBC-JOCHJYFZSA-N 430.342 4.592 0 50 IJAA CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 1129181 XVJSPWVXINXYIP-UHFFFAOYSA-N 447.944 4.619 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(Cl)cc2)cc1 2982469 JFUPSRUVGHHBMP-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1cc(C2CC(=O)N(c3ccccn3)C(=O)C2)ccc1OCc1ccccc1Cl 12419538 ZHVMAJBUEGJSOF-UHFFFAOYSA-N 436.895 4.760 0 50 IJAA Cc1c(CN2CCOc3ccc(C4=CCCCC4)cc3C2)c(=O)n(-c2ccccc2)n1C 14951008 ATLWYPJVAMRUHW-UHFFFAOYSA-N 429.564 4.836 0 50 IJAA C/C=C(\C)CN1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 14993803 YVPNHBCTSRUIEN-WGFBDINHSA-N 426.630 4.743 0 50 IJAA COc1ccc(C(=O)CCN2CCN(c3ccccc3SC(C)C)CC2)cc1OC 96026820 LEAZFUVCEFHFMU-UHFFFAOYSA-N 428.598 4.599 0 50 IJAA CC(C)(C(=O)N1C[C@@H](CCN2CCCC2=O)c2ccccc21)c1cccc(Cl)c1F 772140814 RXODJSYFNSBIBK-MRXNPFEDSA-N 428.935 4.900 0 50 IJAA CNC(=O)c1cccc(C(=O)c2cn(CCOc3ccccc3Cl)c3ccccc23)c1 1875390483 JSYZBILRRILFGN-UHFFFAOYSA-N 432.907 4.964 0 50 IJAA Cc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccco2)cc1 1190810 RZBXAPYKOIFDEK-AQTBWJFISA-N 425.282 4.760 0 50 IJAA COc1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 2874051 KVDPAMGSRDECJH-INIZCTEOSA-N 431.315 4.535 0 50 IJAA O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)NCc1cccc(-n2cccn2)c1 11997085 VDUQQJGGCHIGCE-UHFFFAOYSA-N 449.514 4.838 0 50 IJAA O=C(Nc1cccc(N2CCC(NCc3cccc(OC(F)(F)F)c3)CC2)c1)C1CC1 12150700 XIJJLRGCXPQWSB-UHFFFAOYSA-N 433.474 4.692 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(N)=O)[C@@H](C(=O)O)C1 17098237 NVCZHVWCAPFAQK-CABCVRRESA-N 432.929 4.553 0 50 IJAA Clc1ccc2c(c1)SCc1ccccc1/C2=C/CN1CCN(c2ncccn2)CC1 25578939 XDSKKBGRKKLGMI-WNFQYIGGSA-N 434.996 4.990 0 50 IJAA O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1cccnc1 101087202 XXBHXEZRUKNAKU-FQEVSTJZSA-N 428.883 4.635 0 50 IJAA O=C(NCc1noc(-c2ccc(Cl)cc2F)n1)Nc1ccccc1OCC(F)(F)F 253432577 LJAOBTXDDGCPEM-UHFFFAOYSA-N 444.772 4.792 0 50 IJAA Cc1ccc2nc([C@@H](NCc3cc4ccccc4nc3N3CCOCC3)C(C)C)[nH]c2c1 952964874 BZDXZYLOMJLQSD-DEOSSOPVSA-N 429.568 4.743 0 50 IJAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)cc2)CC1 1775976147 KGSCROIOAHVKNJ-RTWAWAEBSA-N 432.973 4.503 0 50 IJAA CON(Cc1ccccc1)C(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862493 WENAGDDUMWLWES-UHFFFAOYSA-N 449.514 4.745 0 50 IJAA CSc1nnc2c(n1)O[C@H](c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2 683333 SGWNLMWHEXWZBX-MRXNPFEDSA-N 449.355 4.529 0 50 IJAA COc1ccc(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)cc1 695940 ZCAOQURGDVFSEA-UHFFFAOYSA-N 428.488 4.858 0 50 IJAA CCC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1 1140977 ILRKXIGOBXQBCG-UHFFFAOYSA-N 427.957 4.866 0 50 IJAA CCCCOc1ccccc1C1C(C(=O)OC)=CN(C2CCCCC2)C=C1C(=O)OC 2805649 CYFANFGDQMGDSA-UHFFFAOYSA-N 427.541 4.711 0 50 IJAA CCCCOc1cccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)c1 2875814 MYTHJYFPLNDFKI-UHFFFAOYSA-N 443.975 4.830 0 50 IJAA O=C(NCCc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 2999164 VTEJCFGSESZJHL-JWGURIENSA-N 449.348 4.579 0 50 IJAA CCOC(=O)c1c(NC(=O)COc2cc(Cl)ccc2Cl)sc(C(C)=O)c1C 4283798 NNVFXOKUKWHHQB-UHFFFAOYSA-N 430.309 4.760 0 50 IJAA COc1cccc(CCNC(=O)c2ccc3oc(CCc4ccccc4)nc3c2)c1OC 11815356 DWSWTXOGRKOGPI-UHFFFAOYSA-N 430.504 4.603 0 50 IJAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(Cc2ccc3c(c2)CCO3)C1 11821194 QOKUGQVFTXJHIX-OAQYLSRUSA-N 429.520 4.660 0 50 IJAA COCCN(Cc1ccccc1OC(F)F)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11839581 FYQVCWHBXBXKLU-FQEVSTJZSA-N 444.566 4.616 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2ccc(Cl)s2)C1)N1CCN(Cc2ccccc2)CC1 11841136 UVNFKLXETLQJHB-OAQYLSRUSA-N 446.060 4.738 0 50 IJAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 12183412 QQASOJIBOUOODH-QDPGVEIFSA-N 448.607 4.665 0 50 IJAA Cc1ccc(-n2cc(CN3CCC(C(=O)N4CCCC4)CC3)c(-c3ccc(F)cc3)n2)cc1 12442991 CGRJWKQUPDWDJV-UHFFFAOYSA-N 446.570 4.821 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cccc4ncccc34)C2)c(OC)c1 12581395 BCJHLBIRCUBAPO-HXUWFJFHSA-N 447.579 4.561 0 50 IJAA O=C(CCc1nc2ccccc2s1)N[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12716691 NLPPEOVUTQFKHM-GOSISDBHSA-N 438.503 4.887 0 50 IJAA CN(C)c1nc(Cl)c(CN2CCC[C@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)s1 20325932 ZMPFNCYETVLFLX-ZDUSSCGKSA-N 431.911 4.976 0 50 IJAA COc1cccc(-c2nc(CN3CCC([C@H](O)c4cccs4)CC3)c(C)o2)c1OC 20454338 QYXCDOBBHFCCQK-NRFANRHFSA-N 428.554 4.674 0 50 IJAA CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1(C)C 253392611 RYIHWRRZRXBGSA-KRWDZBQOSA-N 436.643 4.931 0 50 IJAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NCc3ccc(C)o3)c21 299762429 WGGWLEKNXWYTSZ-UHFFFAOYSA-N 434.471 4.652 0 50 IJAA COc1ccc([C@H](OC(=O)c2cnc3cc(C)ccn23)C(F)(F)F)cc1Br 2325862306 PMBBTFAVZRJVNK-INIZCTEOSA-N 443.219 4.874 0 50 IJAA CCc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1 1072126 OGNNSEXWXAUCJW-AWEZNQCLSA-N 435.749 4.965 0 50 IJAA CCc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CC[C@H](C)C3 1141310 UZYICUILJDAKPP-ZDUSSCGKSA-N 441.622 4.721 0 50 IJAA CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3F)c(C(F)(F)F)oc2c1OC(C)=O 1177235 FGHHDNKJDRBOTL-UHFFFAOYSA-N 440.301 4.594 0 50 IJAA Cc1ccccc1NC(=S)N[C@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl 2687905 FTCVQQMMURFEQH-FLVLSHQESA-N 442.799 4.807 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CCCc2ccccc2)c1C 2879412 FIWWHQLWPQSXKO-UHFFFAOYSA-N 430.504 4.995 0 50 IJAA COc1ccc2c(c1)CCc1c(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)noc1-2 4076520 RPMGRWSWGYXZOA-UHFFFAOYSA-N 448.910 4.908 0 50 IJAA aggregator O=C(COc1ccc(Br)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 9225084 ALHXHDVJACYATH-UHFFFAOYSA-N 440.253 4.777 0 50 IJAA Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)no2)cc1 15859638 BSLHNUGFWVGVJL-DEOSSOPVSA-N 447.579 4.751 0 50 IJAA O=C1CC[C@@H]2CN(C/C(Cl)=C/c3ccccc3)CC[C@@H]2N1CCc1cccc(F)c1 20135530 ZIXKDCVBHWEVCE-IPEZJBKESA-N 426.963 4.961 0 50 IJAA O=C(c1cc(-c2cccc(O)c2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20137584 MVOAMHJMSMWMRC-UHFFFAOYSA-N 439.515 4.595 0 50 IJAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)CC1 238924237 RGBKNQPTVAWOIS-WKILWMFISA-N 441.524 4.518 0 50 IJAA CCc1c(C)sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCCC1 245227414 GXXZHGMRFZNRPE-STEAMIEHSA-N 444.597 4.533 0 50 IJAA Cc1ncc2c(c1CNC(=O)c1ccoc1C)CCN(C/C(Cl)=C/c1ccccc1)C2 299781913 FLCSKSYYHUUBPI-MTJSOVHGSA-N 435.955 4.859 0 50 IJAA O=C(c1ccccc1I)c1cn(CCCCCO)c2ccccc12 299817080 ANKXCGVBVVLGAE-UHFFFAOYSA-N 433.289 4.640 0 50 IJAA in-vitro Cc1ncc(CN2CC[C@H](NC(=O)Nc3ncc(-c4ccccc4)s3)[C@H](C)C2)s1 2325735527 KEJSIOWVGUXBFI-KDOFPFPSSA-N 427.599 4.607 0 50 IJAA Cc1cccc2nc(CNC(=O)Nc3nc(-c4ccc(C(F)(F)F)cc4)ns3)[nH]c12 2325853268 KBJACNDHGQYRFZ-UHFFFAOYSA-N 432.431 4.730 0 50 IJAA O=C(O)[C@H]1Cc2ccc(Br)cc2CN1C(=O)c1ccc(-c2ccsc2)cc1 2325877269 NNZIDPXVLOHYIP-LJQANCHMSA-N 442.334 4.829 0 50 IJAA O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 657492 HTDXRQRXFZCXBL-RMKNXTFCSA-N 439.275 4.830 0 50 IJAA CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1c1ccccc1 728341 INNKVSIPMKSCPE-UHFFFAOYSA-N 435.520 4.973 0 50 IJAA CCOC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)C(=O)Oc2ccccc2[C@H]1c1ccccc1 1158459 XDNIGSIBLAUGCL-BVAGGSTKSA-N 432.447 4.699 0 50 IJAA CCN1CCC(Nc2ccc3c(c2)/C(=C(\c2cccc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1 3820435 DMQYDVBIPXAAJA-VHXPQNKSSA-N 445.542 4.665 0 50 IJAA investigational O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(-c2ccccc2)cc1 3947402 SCNOZULBYWUAOE-UHFFFAOYSA-N 429.501 4.802 0 50 IJAA Cc1[nH]nc(C(F)(F)F)c1NC(=O)c1ccn(COc2ccc(-c3ccccc3)cc2)n1 8782580 MELBOSULZJVFQR-UHFFFAOYSA-N 441.413 4.889 0 50 IJAA CC(C)CN1CCC(c2nnc(SCCc3ccccc3)n2C[C@@H]2CCCO2)CC1 12040669 DRHNKICZVBMJLI-QFIPXVFZSA-N 428.646 4.627 0 50 IJAA O=C(NC[C@H]1Cc2cc(-c3cnccn3)ccc2O1)c1cccc(-c2ccccc2F)c1 12183879 RREBIXHUOBLYLA-OAQYLSRUSA-N 425.463 4.683 0 50 IJAA CC[C@H](COC)Nc1ncnc2sc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c(C)c12 12244808 JPZQIWXGTHYBFP-OAHLLOKOSA-N 449.580 4.516 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)COc3ccc(C)cc3)C2)cc1Cl 12702606 ZDNHFRPSNWPEMX-GOSISDBHSA-N 444.959 4.693 0 50 IJAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c(C)c1 15777197 WHJHJNXAPQKBQS-INIZCTEOSA-N 448.778 4.855 0 50 IJAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 15800656 ZDOWBZGJCCDNSI-WQRHYEAKSA-N 432.929 4.562 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CCc2c(C)n[nH]c2C)c(F)c1 20999709 FQHLBNZGTPFXIB-UHFFFAOYSA-N 433.531 4.701 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F 35827653 HUAPZXHZEINKAL-ATZDWAIDSA-N 436.478 4.957 0 50 IJAA O=C(N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1ccccc1Br 169753758 PWVIGAQEBDWILL-HNNXBMFYSA-N 445.748 4.501 0 50 IJAA C[C@@H]1Cc2c(cccc2NC(=O)c2ccncc2Cl)CN1C(=O)c1ccncc1Cl 486074041 HGSKENYOEYFPJP-CYBMUJFWSA-N 441.318 4.623 0 50 IJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cc(=O)c2ccc(F)cc2o1)OCCO3 794942788 GKWJWYGVNIEQEO-HNNXBMFYSA-N 449.478 4.732 0 50 IJAA CC(C)c1ccc(-n2cc(CN3C[C@H](Cc4ccnc5ccccc45)[C@@H](O)C3)cn2)cc1 1616085108 YMISQEDTOIBSCS-HOFKKMOUSA-N 426.564 4.579 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2cc(C)cc(C)c2)cc1 1775964774 BTJNZUMTUVVOOR-UHFFFAOYSA-N 441.531 4.860 0 50 IJAA CC(=O)Nc1ccc(OS(=O)(=O)c2cc(C)c(Br)cc2C(C)C)cc1 1776004222 NFMNPABAMJGBOL-UHFFFAOYSA-N 426.332 4.607 0 50 IJAA C[C@@H](CNC(=O)Nc1cnc2c(c1)C[C@@H](NC(=O)OC(C)(C)C)CC2)c1cccc(F)c1 1875326819 NTDGAJDQTKELIA-KXBFYZLASA-N 442.535 4.528 0 50 IJAA O=C(NC[C@H](NC(=O)c1cc(Cl)ncc1F)C1CCCC1)c1ccc(CC2CC2)s1 2325899408 CFZFKVVGUWXYRV-SFHVURJKSA-N 449.979 4.607 0 50 IJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCC2 983568 QOSALLKAFUUCLA-UHFFFAOYSA-N 443.550 4.584 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@](F)(OC)C(F)(F)F)sc(CC)c1-c1ccccc1 2191898 AOUGDTHIAQJZAK-GOSISDBHSA-N 433.423 4.967 0 50 IJAA Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c1Cl 2881128 XTPKGBRVXMRXDE-UHFFFAOYSA-N 441.698 4.507 0 50 IJAA COc1cccc([C@H]2CCCCN2C(=O)c2cn(Cc3cccc4ccccc34)nn2)c1 12073984 HZWVJYCOXNDEEY-RUZDIDTESA-N 426.520 4.856 0 50 IJAA COc1ccc(NC(=O)CCC2CCN(C/C=C/c3ccccc3OC)CC2)c(OC)c1 12111842 REUHJWKVYKLOFO-SOFGYWHQSA-N 438.568 4.857 0 50 IJAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccc3oc(C)cc3c2)CC1 12475107 VREAXWUGZXFGAD-UHFFFAOYSA-N 435.520 4.778 0 50 IJAA N=C1NC(=O)/C(=C/c2cn(CCOc3ccc(Br)cc3)c3ccccc23)S1 15800646 SYPPGGZEPARMIC-WQRHYEAKSA-N 442.338 4.621 0 50 IJAA Cc1nn2c(NCCCN3CCOCC3)cc(-c3ccccc3)nc2c1-c1ccccc1 20547360 WVBKMUSODGHDJA-UHFFFAOYSA-N 427.552 4.506 0 50 IJAA Fc1ccc2nc(CN3CCC[C@@H](N4CCN(c5cccc(Cl)c5)CC4)C3)ccc2c1 23375365 NTIRRGDTBJICGR-XMMPIXPASA-N 438.978 4.814 0 50 IJAA Cc1cc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc(NC2CCCCC2)n1 65362355 QZRPUCNJMREGRC-UHFFFAOYSA-N 428.968 4.537 0 50 IJAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1c(O)c2cccc3c2n(c1=O)CCC3 100662868 SNZNRZAPQQRSLJ-UHFFFAOYSA-N 437.908 4.683 0 50 IJAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N3C[C@H]4CCC[C@H]3C4)c21 101938914 WEVJAJZNBGEYQU-PXNSSMCTSA-N 446.551 4.705 0 50 IJAA O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)c1 169300094 GINQQBLQHJBPNW-JPMIEVGJSA-N 447.490 4.808 0 50 IJAA O=C(N[C@@H](CCSC(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 226870430 LIAUMRLXZBQOAJ-KRWDZBQOSA-N 425.428 4.621 0 50 IJAA Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 1012547 WOLMICSOHSUYLF-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(Br)c1 1166792 JUCUPCWNKKCUDA-UHFFFAOYSA-N 443.297 4.929 0 50 IJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(C)cc2)cc1 2982450 NAKGXCWNOKJLAB-UHFFFAOYSA-N 444.553 4.690 0 50 IJAA CCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)cc3)cs2)c1 2998252 LADXRDNQXRBJNQ-UHFFFAOYSA-N 427.551 4.734 0 50 IJAA COc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(Br)c(OC)c1OC 4289870 LFAXLQSQPWSLRN-UHFFFAOYSA-N 434.208 4.746 0 50 IJAA COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)cc1F 12449114 PIKZCGGNFQTPOX-SFHVURJKSA-N 449.482 4.513 0 50 IJAA CCN(Cc1cc(OC)c(OC)cc1OC)C[C@H]1CCCN(CCc2cccc(F)c2)C1 12591115 MCQFCJVKCCYRFG-OAQYLSRUSA-N 444.591 4.628 0 50 IJAA Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(F)cc2Cl)n1C 17099255 UBFXCSAQPNTRHA-UHFFFAOYSA-N 434.924 4.534 0 50 IJAA Cc1nn(C)c(Cl)c1CN(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 55119546 XYHOTFSTMHUBPB-OAQYLSRUSA-N 430.040 4.824 0 50 IJAA COc1ccc(-c2ncc(CN[C@H]3CCCc4c3cnn4-c3ccccc3F)cn2)cc1 55134180 DXFRZCJPZMJSTF-QFIPXVFZSA-N 429.499 4.644 0 50 IJAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 239174519 QEDNTYPEHCZCCK-OJJQZRKESA-N 437.495 4.716 0 50 IJAA CC(C)n1ncc2c(-c3nc(-c4cnc5cnccn45)no3)cc(-c3cccs3)nc21 445530353 ZBLAEWJXHLNDJI-UHFFFAOYSA-N 428.481 4.500 0 50 IJAA O=C(NC[C@@H](Cc1ccccc1)c1ccccn1)N[C@H]1CCc2ccccc2-n2ccnc21 1875318596 UUGDOYIHNRFWAC-VWNXMTODSA-N 437.547 4.580 0 50 IJAA CCc1cc([S@@](=O)Cc2cc(OC)c(OC)cc2Br)c(C)cc1OC 1875322841 KCYZVVNBGUTHAE-VWLOTQADSA-N 427.360 4.654 0 50 IJAA Cc1ncc(CN2CC[C@@H](NC(=O)Nc3ncc(-c4ccccc4)s3)[C@@H](C)C2)s1 2325735526 KEJSIOWVGUXBFI-KBXCAEBGSA-N 427.599 4.607 0 50 IJAA CCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(OC)cc3)cc12 623812 UFNVECQMFSCSGS-UHFFFAOYSA-N 447.281 4.951 0 50 IJAA biogenic COc1ccc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1OC 827037 WWLSYIHWEIOAHO-UHFFFAOYSA-N 448.426 4.746 0 50 IJAA Cc1ccccc1OCC(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1 1069455 GSTPWIVINRGHPK-UHFFFAOYSA-N 426.350 4.804 0 50 IJAA O=C(Nc1ccc(NC(=O)c2ccccc2I)cc1)c1cccs1 1186724 BYMAEKTUALZMIH-UHFFFAOYSA-N 448.285 4.857 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1Cl 1206816 GSBWVRUIFLIJIJ-UHFFFAOYSA-N 430.913 4.537 0 50 IJAA O=c1c2c(n3c(S)nnc3n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 2277542 WURWMUJJLZFYFP-UHFFFAOYSA-N 428.561 4.653 0 50 IJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2)cc1 2886326 OPXGWTLCWAAUTO-LJQANCHMSA-N 438.549 4.616 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2ccsc2)O3)c1 12328209 QAVPTXJVBVZXEN-GOSISDBHSA-N 443.952 4.748 0 50 IJAA CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 16265399 MJKBCUQVEMGASO-UHFFFAOYSA-N 436.552 4.652 0 50 IJAA Cc1cc2oc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C 16293278 PROJUEFPEGRNIL-SFHVURJKSA-N 445.968 4.841 0 50 IJAA 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]4CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 257357879 QOLRLLFJMZLYQJ-NRLDBCOZSA-N 430.629 4.973 0 50 IJAA Cc1cc(C(=O)NC[C@H](c2ccc(C)o2)c2c[nH]c3ccccc23)c2c(C)nn(C)c2n1 952964001 OIUWYGUGSFBWCU-FQEVSTJZSA-N 427.508 4.530 0 50 IJAA CCO[C@H](C)c1nc(COc2ccc(Br)cn2)n(-c2cc(C)cc(C)c2)n1 1875349030 KLABSPSXTCVYCL-OAHLLOKOSA-N 431.334 4.718 0 50 IJAA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)C[C@H]2C1 2100478135 USRJIGFFHRQLCR-FXELSEDVSA-N 430.552 4.594 0 50 IJAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@@H]2c2cccc(F)c2)cc1OC 1080589 MQFIOSFTESMZDR-LOSJGSFVSA-N 435.495 4.725 0 50 IJAA COc1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1NC(=O)C(C)C 2860502 JWDZNQNHUNFGIE-UHFFFAOYSA-N 435.318 4.622 0 50 IJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 4122800 BBIXURRLZQEIBP-UHFFFAOYSA-N 447.966 4.792 0 50 IJAA O=c1c2cc(I)ccc2nc(/C=C/c2ccco2)n1-c1ccccc1 9008380 XWJXORYAZNROGP-PKNBQFBNSA-N 440.240 4.754 0 50 IJAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3ccc4ccccc4c3)CC2)N1 11871161 SQLGGTJLWGLBAA-NDEPHWFRSA-N 441.575 4.653 0 50 IJAA O=c1c(-c2ccccc2F)cc2c(n1Cc1ccncc1)CCN(Cc1ccsc1)C2 14542811 LFWJHQPSGJHRQV-UHFFFAOYSA-N 431.536 4.718 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2cnc(N(C)C)s2)C1 14959646 UMHHIFHIDJJKLK-OAHLLOKOSA-N 437.009 4.502 0 50 IJAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCC(C)C)C3 14997660 CDHTWMBPIZGVAS-SFHVURJKSA-N 447.604 4.771 0 50 IJAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20616054 VNPUMBBENOIZIG-UHFFFAOYSA-N 433.459 4.768 0 50 IJAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2ccc(C)c(C)c2)c1 1775964941 MROHMKRTSGFASA-UHFFFAOYSA-N 441.531 4.860 0 50 IJAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc(S(=O)(=O)CC2CC2)ccc1F 1857527273 MMZBCYJUDLHQRQ-UHFFFAOYSA-N 449.507 4.805 0 50 IJAA Cc1ccc(Cn2cccc(NC(=O)N3CCc4cc(Cl)cc(F)c4C3)c2=O)cc1 1875313473 ROKIUNUBCWUTKS-UHFFFAOYSA-N 425.891 4.588 0 50 IJAA CNC(=O)c1c(C)cccc1NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 2325703701 PYHRKHQGBSUXRN-UHFFFAOYSA-N 426.472 4.689 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccccc3)n2)cc1 890671 KDTBLOMYYDYDER-UHFFFAOYSA-N 447.482 4.622 0 50 IJAA biogenic COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4CCCc5ccccc54)ccc23)cc1 950439 HAHAASIEFLEHHC-UHFFFAOYSA-N 441.483 4.827 0 50 IJAA O=C(CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1)NCc1nc2ccccc2s1 12197534 KLGQBOAPUABRTB-AREMUKBSSA-N 443.572 4.737 0 50 IJAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3cccc(OC4CCCC4)c3)C2)CC1 12712688 CTKNNLIESGBNHI-QFIPXVFZSA-N 441.660 4.553 0 50 IJAA CN(CCc1cnn(C)c1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 20538867 CAGHIEWPXMLGPO-UHFFFAOYSA-N 425.536 4.753 0 50 IJAA Cc1cccc(-c2nnc(COC(=O)CSCc3ccc(Br)cc3)o2)c1 803629371 HZQNEIYCVCTUSO-UHFFFAOYSA-N 433.327 4.784 0 50 IJAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(-c2ccccc2C)c1 1875256070 WGXJCKXLYZMSPA-XMMPIXPASA-N 427.504 4.937 0 50 IJAA Cc1ccc(-c2nnc([C@@H](C)OC(=O)CNC(=O)c3ccc(Cl)cc3Cl)o2)cc1C 1875261355 UNZSSZGASPNMDR-CYBMUJFWSA-N 448.306 4.694 0 50 IJAA CC(C)(C)OC(=O)CCCc1nc(-c2ccc(Cl)cc2)nn1CCc1ccccn1 1875347708 CVAUEVOUWYSHAZ-UHFFFAOYSA-N 426.948 4.901 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 882056 WGHUEDDTTDUESP-UHFFFAOYSA-N 435.530 4.804 0 50 IJAA CCOC(=O)c1sc(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c(C(=O)OCC)c1C 1009445 KWZQKZOPUGFUBB-ZWNOBZJWSA-N 448.368 4.940 0 50 IJAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 1187164 RJTZDCWLXLRAEN-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA CCCCOc1ccccc1/C=c1/sc2nc(-c3oc4ccccc4c3C)nn2c1=O 2365691 VPCUNDBZLOHKTM-XSFVSMFZSA-N 431.517 4.599 0 50 IJAA COc1ccccc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 9907574 ACXRKRDSKSFTJC-UHFFFAOYSA-N 438.549 4.653 0 50 IJAA CSc1ccc(CC(=O)NCc2nc(-c3ccccc3NC(=O)C3CCC3)oc2C)cc1 11881766 JPWYHLBEYXPIGF-UHFFFAOYSA-N 449.576 4.969 0 50 IJAA O=C(Cc1ccsc1)NCc1nc(NCc2ccc(F)cc2)c2ccc(Cl)cc2n1 14987233 OQMUPWXARTUXSU-UHFFFAOYSA-N 440.931 4.955 0 50 IJAA O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)C1(c2ccccc2)CCOCC1 252506957 WDRGCVFTBWWAKA-DEOSSOPVSA-N 425.532 4.711 0 50 IJAA Fc1ccccc1[C@H]1Cn2cnc(-c3nc(-c4cccc(Br)c4)no3)c2CO1 263616686 KAWHNKASSLWYOH-QGZVFWFLSA-N 441.260 4.773 0 50 IJAA Cc1ccc2c(C)c(C(=O)N3CCC4(CC3)OCCc3sc(C(=O)O)cc34)oc2c1 1857688078 SBIHSUFXUSQJTG-UHFFFAOYSA-N 425.506 4.514 0 50 IJAA CC(C)[C@H](Cc1ccc(Cl)cc1)NC(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C 1875254150 WQCFHLWWIAEZMI-SFTDATJTSA-N 428.939 4.869 0 50 IJAA Cc1cccc(CN(Cc2ccccc2)C(=O)Nc2ccc(CCN3CCOC3=O)cc2)n1 1875263505 GCKLJBZITRHRJK-UHFFFAOYSA-N 444.535 4.619 0 50 IJAA Cn1nc(-c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c2ccccc2c1=O 1420940 MOFBTSJGZHUSGF-UHFFFAOYSA-N 439.393 4.751 0 50 IJAA CCCCCOc1ccccc1/C=c1/sc2nc(-c3oc4ccccc4c3C)nn2c1=O 2371486 LFSOQWBXVJFSER-RCCKNPSSSA-N 445.544 4.989 0 50 IJAA Cc1c(NC(=S)NN(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 2852640 LJYQAOMAZAWVFP-UHFFFAOYSA-N 429.549 4.524 0 50 IJAA COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 4773735 BOCZYIUKFAQNLG-OKLSWEBGSA-N 425.500 4.717 0 50 IJAA in-vitro COc1cc2nc(N(C)C)c(CNCc3cccc4ccccc34)cc2c(OC)c1OC 12127802 DNELOMWZIWYHFA-UHFFFAOYSA-N 431.536 4.770 0 50 IJAA CCN(CC)CCN(C)C(=O)c1sc2ncnc(N[C@H](C)c3cccs3)c2c1C 12282484 GIIJHLOWHXVYNN-OAHLLOKOSA-N 431.631 4.648 0 50 IJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)Cc1c(F)ccc(F)c1F 14974660 FDFDESBAOFVIDI-UHFFFAOYSA-N 438.921 4.713 0 50 IJAA COCCNC(=O)c1ccc(OC2CCN(Cc3cc4ccccc4o3)CC2)c(Cl)c1 15065891 JUKTZUSLIXKWAG-UHFFFAOYSA-N 442.943 4.506 0 50 IJAA CC(=O)c1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1 15074838 MIKVKBKYJPTNEN-UHFFFAOYSA-N 444.579 4.884 0 50 IJAA COc1ccc(-c2csc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19643624 XDYOBIUTIWTZSZ-DLBZAZTESA-N 445.537 4.818 0 50 IJAA CCc1cc(CCCSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)on1 253425771 HHANIGGOBOEOFV-UHFFFAOYSA-N 449.580 4.536 0 50 IJAA COc1ccc(-n2c(COc3cnn(-c4ccccc4OC)c3)nc3ccccc32)cc1 1875342625 ZZFBZBUUCQWYNQ-UHFFFAOYSA-N 426.476 4.807 0 50 IJAA O=C(NCc1ccccc1-n1cccn1)c1ccccc1-c1ccc(Cn2cccn2)cc1 2325701890 GLNVARLAAFYMQK-UHFFFAOYSA-N 433.515 4.714 0 50 IJAA O=C(Nc1cccc(Br)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1 841762 RMEKWAWYMZPNHN-QGOAFFKASA-N 427.323 4.920 0 50 IJAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c3c(cccc13)CC2 1162690 CUBKFWLVSJIPON-PMERELPUSA-N 447.534 4.988 0 50 IJAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1 1181704 UZCXRLXQJMFUDO-UHFFFAOYSA-N 445.548 4.563 0 50 IJAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 5225829 MGHMWKZOLAAOTD-XMMPIXPASA-N 426.472 4.702 0 50 IJAA biogenic CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 9409629 QBXWRPCIRLRYDI-UHFFFAOYSA-N 447.535 4.529 0 50 IJAA COc1ccc([C@@H](C)N(C)C(=O)[C@@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)cc1 12203934 FWRJSGPXVUNVRZ-TZIWHRDSSA-N 432.568 4.691 0 50 IJAA CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3ccc(-c4ccccc4)cc3)CC2)C1=O 14749337 FSMWPUULJBYXOD-UHFFFAOYSA-N 439.559 4.782 0 50 IJAA O=C(c1cc2ccccc2[nH]1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 15062268 SASCWMVJNOPLAD-QHCPKHFHSA-N 449.570 4.840 0 50 IJAA CCn1cc(CNc2nc(C)c(-c3ccn(CCc4ccc(OC)cc4)n3)s2)c(C)n1 15070070 LNRZEIKUTCBUNF-UHFFFAOYSA-N 436.585 4.703 0 50 IJAA O=C(c1cccc(Cl)c1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 15658955 MPWTVGUJXDCESX-INIZCTEOSA-N 447.638 4.604 0 50 IJAA Cc1ccccc1Cn1nc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)cc1C 20616944 SALQGVSYOUONGI-UHFFFAOYSA-N 433.459 4.768 0 50 IJAA Cc1ccc([C@H](C)NC(=O)c2cn(C)nc2C(=O)N[C@@H](C)c2ccc(C)cc2C)c(C)c1 20617174 XPEKGECMVYQYNX-PMACEKPBSA-N 432.568 4.636 0 50 IJAA COc1cc(OC)c2cc([C@H]3CC(c4ccco4)=NN3C(=O)C(C)C)c(Cl)nc2c1 170620026 ZZGBLYZGFNDZNP-GOSISDBHSA-N 427.888 4.832 0 50 IJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 263616022 GNPLQIYCRSOESB-SFHVURJKSA-N 442.397 4.899 0 50 IJAA COc1ccc(S(=O)(=O)N(CCC2=CCCCC2)c2ccccc2C(=O)O)cc1F 408514163 RSIRLQQWFBNPPM-UHFFFAOYSA-N 433.501 4.618 0 50 IJAA O=C(N[C@H]1CCCN(C(=O)c2cccc([C@@H]3CCCOC3)c2)C1)c1ccc2ccccc2c1 499543565 HHRSNOIQGYKFOR-FTJBHMTQSA-N 442.559 4.768 0 50 IJAA O=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)N[C@H]1C[C@@H]1c1c(F)cccc1Cl 1875260070 HIXVRJQWEYMJTL-NHYWBVRUSA-N 439.800 4.756 0 50 IJAA O=C(NC[C@H](O)c1cc2ccccc2s1)[C@H](c1ccccc1)n1cnc2ccccc21 1875261192 VESWWUQUSSHOEF-URXFXBBRSA-N 427.529 4.690 0 50 IJAA Cc1cnccc1N1CCC(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)CC1 1875261329 TYGJNODWEYGKNB-UHFFFAOYSA-N 426.973 4.946 0 50 IJAA CC(C)(C)OC(=O)[C@@H]1CN(Cc2nc(-c3ccc(Cl)cc3)no2)Cc2ccccc21 1875302925 NZVDUZIZUWHEHH-LJQANCHMSA-N 425.916 4.831 0 50 IJAA Cc1cccc([C@H]2CCN(C(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)[C@H]2C(=O)O)c1 2325852040 QSRYQXBQERWQCG-NFBKMPQASA-N 425.488 4.621 0 50 IJAA O=c1c(-c2cccs2)[n+]([O-])c2ccccc2n1OCc1ccc(Oc2ccccc2)cc1 1110162 GMIVSPUVUBUWHE-UHFFFAOYSA-N 442.496 4.785 0 50 IJAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2C)c(OC)c1OC 1140837 CPYYZMJFEBPMLJ-UHFFFAOYSA-N 434.492 4.834 0 50 IJAA COc1cccc(CN(C)C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)c1 11767184 WYMPRVMQTNWERB-UHFFFAOYSA-N 439.943 4.793 0 50 IJAA COc1ccccc1CCc1nc2ccccc2n1C1CCN(C(=O)c2cccnc2)CC1 11787205 BQWZONZPZFUNDV-UHFFFAOYSA-N 440.547 4.702 0 50 IJAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cnn(-c4ccccc4)c2)CC3)cc1 11788950 QJCGXHGGRYTHIA-QHCPKHFHSA-N 432.593 4.835 0 50 IJAA Cc1noc(C)c1CC(=O)NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 12079657 ZHBJFLHKBGIXOK-LJQANCHMSA-N 446.425 4.519 0 50 IJAA CCOc1ccc2nc(SCC(=O)N(c3c(C)cccc3CC)[C@@H](C)COC)[nH]c2c1 17123711 FSRPHDFKHHVNEB-KRWDZBQOSA-N 441.597 4.993 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 19645089 NNGYGBWIDHQRIL-OIISXLGYSA-N 446.613 4.765 0 50 IJAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2c(Cl)cccc2Cl)CC1 19849692 DKCXZMWVENTKRR-UHFFFAOYSA-N 435.376 4.653 0 50 IJAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4ccccc4[C@@H]3C2)cc1OC 36372974 FYZNTHQMTMCFGA-LVXARBLLSA-N 428.488 4.765 0 50 IJAA CN(C)CCc1c2n(c3ccccc13)[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H]2c1ccccc1 71769183 RJLXFVRXSQEPTP-VMODYCNZSA-N 434.580 4.514 0 50 IJAA COc1cccc(C2=NN[C@@]3(S2)C(=O)N(Cc2ccccc2Cl)c2ccccc23)c1 142646314 IGOXNBWMBOFJRE-QHCPKHFHSA-N 435.936 4.746 0 50 IJAA CC(C)Oc1ccc(CNC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc1 169759703 MGTQCFWFHSQCER-JOCHJYFZSA-N 425.916 4.525 0 50 IJAA CC[C@H](C)[C@H](C(=O)N[C@@H]1CCCc2c1[nH]c1ccc(OC)cc21)N1Cc2ccccc2C1=O 257198593 DBIUIUGXWXMGLB-CDSRXRBVSA-N 445.563 4.741 0 50 IJAA biogenic CCN(C(=O)c1cnoc1Cc1ccccc1)[C@@H](c1cccnc1)c1ccc2c(c1)CCO2 2325825577 VTLJYKAQBAXVLQ-AREMUKBSSA-N 439.515 4.847 0 50 IJAA COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(OC)cc3)cc12 623811 YYQMAYMOKDVBKA-UHFFFAOYSA-N 433.254 4.561 0 50 IJAA biogenic COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 882072 SLNXKVQXKSQFBP-UHFFFAOYSA-N 439.924 4.728 0 50 IJAA COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4C)c(=O)c23)cc1 955651 UKWIDZVXIIUCJE-UHFFFAOYSA-N 439.924 4.734 0 50 IJAA CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 1002436 KXJWTQKSXUBXFN-DLBZAZTESA-N 428.579 4.740 0 50 IJAA COCCOC(=O)c1c(C)oc2ccc(OCC(=O)c3ccc(Br)cc3)cc12 2291383 GXDCGQYSVRTWPQ-UHFFFAOYSA-N 447.281 4.569 0 50 IJAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)Nc1ccc2c(c1)OCO2 2852860 SWKDRDOSLAXATL-UHFFFAOYSA-N 432.908 4.878 0 50 IJAA O=C(CCC1CCN(Cc2cccc3c2OCO3)CC1)NCc1cccc(C(F)(F)F)c1 12580080 JCCBTYBAJSQGMN-UHFFFAOYSA-N 448.485 4.743 0 50 IJAA COc1ncccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cccc(C)c3)c2)C1 12583929 NZIWTVAFDAYDBE-NRFANRHFSA-N 429.520 4.557 0 50 IJAA COc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1Br 15987910 WGYHAKIXWYPBTA-UHFFFAOYSA-N 439.353 4.569 0 50 IJAA CCN(CC1CCN(C2CCN(C)CC2)CC1)C(=O)c1cccc(-c2ccc(F)cc2)c1 20204325 LQGANQABHXYDCL-UHFFFAOYSA-N 437.603 4.761 0 50 IJAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)N1CCc2ccccc21 20533711 FMNGOMKXXANROA-UHFFFAOYSA-N 443.981 4.900 0 50 IJAA FC(F)(F)c1cccc(N2CCN([C@@H]3CCCN(Cc4c[nH]c5ccccc45)C3)CC2)c1 23373429 XANHXRFJLPMGSS-JOCHJYFZSA-N 442.529 4.973 0 50 IJAA CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(I)cc2)[nH]1 166269304 FKNRJMZSQAHBBC-HNNXBMFYSA-N 439.297 4.753 0 50 IJAA COc1ccc2cc(CN[C@H]3CC[C@H](O)CC3)c(OCc3ccccc3Cl)nc2c1 824758363 USIJJDBZBGQBMF-MXVIHJGJSA-N 426.944 4.869 0 50 IJAA CCOC(=O)c1cc(NC(=O)c2ccc(Oc3cccc(OC)c3)cn2)c2ccccc2n1 1436468680 SPEIBYMTYMBVBD-UHFFFAOYSA-N 443.459 4.860 0 50 IJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 821197 OXDFUXLHKUOHHC-CQSZACIVSA-N 426.460 4.521 0 50 IJAA Cc1cc(I)cnc1NC(=O)C(C)(c1ccccc1)c1ccccc1 1109354 RUMVOZDZFZLNEZ-UHFFFAOYSA-N 442.300 4.939 0 50 IJAA CCOc1ccccc1NC(=O)COc1cc(N2CCOCC2)c2ccccc2c1Cl 1127698 IDVLSPYXHJNBRS-UHFFFAOYSA-N 440.927 4.746 0 50 IJAA CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CC)CCCC4)cc1 2384427 AFYKBHUIZDQNBF-UHFFFAOYSA-N 427.595 4.650 0 50 IJAA Cc1cc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)nn1C(F)F 2809261 SFGNIZGSVIHKBL-UHFFFAOYSA-N 439.854 4.886 0 50 IJAA C[C@@H](NC(=O)c1ccccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 8896009 UBEPFNJEARGBCF-FVFHPELPSA-N 432.564 4.641 0 50 IJAA Cc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 9708871 WBUZISABJJMSST-UHFFFAOYSA-N 430.434 4.523 0 50 IJAA CSc1ccc(C[C@]2(CCC(=O)N3CC[C@@H](c4ccc(F)cc4)C3)CCC(=O)N2)cc1 11783488 YDONSPGXORCKAN-CJFMBICVSA-N 440.584 4.535 0 50 IJAA COc1cc(CN2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)ccc1F 12438077 AAKSNWHRVQHZEW-LJQANCHMSA-N 435.499 4.872 0 50 IJAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)N3CCN(Cc4cccs4)CC3)c2c1 13321669 ZETBCZATLLGBFE-UHFFFAOYSA-N 428.561 4.625 0 50 IJAA Cc1nc2cc(OCc3cc(C(=O)N(C)Cc4nc5ccccc5o4)no3)ccc2s1 15076533 UKSBXXAVJRMNTL-UHFFFAOYSA-N 434.477 4.585 0 50 IJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C(C)C)cc1OC 19913043 UJBSPNJCXQOSFO-UWJYYQICSA-N 431.330 4.992 0 50 IJAA CCC[C@]1(O)C[C@H](c2cc(OC)ccc2OC)N[C@@H](c2cc(OC)ccc2OC)[C@@H]1C 20806583 GIMAZQRNBHQQHN-RLPFTAPJSA-N 429.557 4.664 0 50 IJAA O[C@H](c1cccnc1)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 23153360 SDNVSIFOXRTLNZ-SANMLTNESA-N 440.547 4.590 0 50 IJAA O=C1CC[C@@H](N2CCC[C@H](c3ccccc3)C2)CCN1Cc1cc2c(cc1Cl)OCO2 43041334 PLUMTAUHRCZNQQ-PZJWPPBQSA-N 440.971 4.829 0 50 IJAA O=C(CCNc1ncc(C(F)(F)F)cc1Cl)Nc1csc(-c2ccncc2)n1 170596478 OSJSQXKAIVEJRS-UHFFFAOYSA-N 427.839 4.713 0 50 IJAA CCOC(=O)N1CCC[C@H]([C@H](C)NC(=O)NCc2cccc(Oc3ccccc3F)c2)C1 1469837123 AOYBIYXVKMOPRR-HKUYNNGSSA-N 443.519 4.674 0 50 IJAA COc1ccc(-c2cc3ncnc(NCc4ccncc4OC[C@@H]4CCOC4)c3s2)cc1 1875258752 TTZUYQGBTIESSO-MRXNPFEDSA-N 448.548 4.789 0 50 IJAA c1ccc2[nH]c(SCc3ccc(-c4nc(-c5ccn6cnnc6c5)no4)cc3)nc2c1 1875353355 PVWZTWITRXLRFZ-UHFFFAOYSA-N 425.477 4.615 0 50 IJAA COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc(OC)c1O 771856 BVBOUOKFSFLXKG-HXUWFJFHSA-N 439.489 4.735 0 50 IJAA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)N(C)C1=S 1112205 MYFRJSNSMJFBSY-BOPFTXTBSA-N 449.345 4.587 0 50 IJAA Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(C)c1Cl 1118324 FHEBUQLXIWAEOW-UHFFFAOYSA-N 444.940 4.775 0 50 IJAA CC1(C)C(=O)[C@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]1c1ccccc1 1150341 BPBIGKXXPPRDGP-GCJKJVERSA-N 429.310 4.922 0 50 IJAA O=S(=O)(N[C@H]1CCCC[C@@H]1Sc1nnc(Nc2ccccc2)s1)c1ccccc1 2843321 CZEVQCGNCVAXCB-ROUUACIJSA-N 446.623 4.664 0 50 IJAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2ccccc2Cl)Cc2ccccc2O1 12047988 IGVPKUBEMCLESB-DEOSSOPVSA-N 436.939 4.714 0 50 IJAA Cc1nc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cs1 12244202 UVFVXFNIYAGDLJ-OAQYLSRUSA-N 442.606 4.956 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2c(F)ccc(F)c2F)C3)s1 14994943 SNFSRULVLNZXTJ-CYBMUJFWSA-N 449.425 4.908 0 50 IJAA CCCc1c(OCCCOc2ccc(/C=C/C(=O)OC)cc2OC)ccc(C(C)=O)c1O 25560891 YYQBZMGYIRJMOE-UKTHLTGXSA-N 442.508 4.590 0 50 IJAA CN(C(=O)OC(C)(C)C)c1ccc(C(=O)NCc2nnc(-c3ccccc3)s2)s1 810534608 YDGNZLQZMLHXBA-UHFFFAOYSA-N 430.555 4.568 0 50 IJAA O=C(N[C@H](C(=O)Nc1cc[nH]n1)c1ccccc1)c1ccc(Oc2ccccc2Cl)cc1 1464895112 NVOJBGRJMWLZAT-QFIPXVFZSA-N 446.894 4.965 0 50 IJAA CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)NC2CCCCC2)c1C 1165488 HNBFWBDBXIYEGU-UHFFFAOYSA-N 434.583 4.538 0 50 IJAA aggregator O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2764814 JUADOTBCPFNJOS-UHFFFAOYSA-N 426.428 4.654 0 50 IJAA CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)NC2=S)cc1 9295889 OCRPDSPNBWIDQW-KQWNVCNZSA-N 430.529 4.927 0 50 IJAA O=C(NC(NCCc1c[nH]c2ccccc12)(C(F)(F)F)C(F)(F)F)c1ccccc1 12375903 RHRNTQVDHHXMDD-UHFFFAOYSA-N 429.364 4.551 0 50 IJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccccc2-c2ncc[nH]2)C1 12433759 FAGLFUWTHUGGAB-GOSISDBHSA-N 434.515 4.795 0 50 IJAA CC(C)S(=O)(=O)c1ncc(CN(C)[C@H](C)c2cccs2)n1Cc1ccccc1F 12434386 URWRHWFBQVCEKD-MRXNPFEDSA-N 435.590 4.507 0 50 IJAA C[C@@]12CC3CC(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)(C1)C[C@](C)(C3)C2 18166342 TZCMPJAJEZTQEO-UBWJNLJSSA-N 445.610 4.879 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)c2cc(Cl)cc(Cl)c2)c(C(=O)OC)c1C 19637738 UXVDYYZQJIZISB-UHFFFAOYSA-N 443.352 4.884 0 50 IJAA C[C@H]1CCc2c(C(=O)Nn3c(=S)[nH]c4sc5c(c4c3=O)CCCCC5)csc2C1 19644005 PMPIINVQNYEVGJ-NSHDSACASA-N 445.635 4.960 0 50 IJAA CCc1nn2c(nnc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 40391644 CPUOXHHYJOJPJI-UHFFFAOYSA-N 433.874 4.509 0 50 IJAA CC(C)[C@H](c1nc(-c2cccc(Br)c2)no1)S(=O)(=O)C1CCCCC1 170606710 ICADENVSTMEBDP-MRXNPFEDSA-N 427.364 4.944 0 50 IJAA O=C(CCn1cnc2ccccc2c1=O)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 170619262 MXUOGAAPIQLIPV-FQEVSTJZSA-N 429.442 4.559 0 50 IJAA Clc1cccc(-c2n[nH]cc2CNCc2noc(-c3cccc(Br)c3)n2)c1 225734442 HZVWMCTZFYUWBH-UHFFFAOYSA-N 444.720 4.832 0 50 IJAA CC(C)OC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc2c1CCCC2 650751 NQVOZQRYSZWRRG-UHFFFAOYSA-N 447.454 4.903 0 50 IJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 702226 WWJGPUFDNNQPIM-CYBMUJFWSA-N 427.353 4.809 0 50 IJAA O=C(CSc1nc2ccccc2s1)Nc1cccc(I)c1 1114044 JCKRGUYPJLXBDJ-UHFFFAOYSA-N 426.304 4.632 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cc(C)cc(C)c2)cc1 1171515 PPMAFZLIUVZNLW-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 9015888 HBNOSXCFGXWLCL-UHFFFAOYSA-N 445.294 4.534 0 50 IJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)c2cncs2)CC1 12198571 POKKNBUWZIIJII-UHFFFAOYSA-N 430.533 4.782 0 50 IJAA CCc1nccn1CCC(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 12433289 KRZNFDCOLWYTAJ-NRFANRHFSA-N 431.536 4.749 0 50 IJAA Cc1ccccc1[C@H]1CCCN(C(=O)C2CCN(c3nc(C)c4ccccc4n3)CC2)C1 14983167 GGYFMYCKVQUBBX-QFIPXVFZSA-N 428.580 4.869 0 50 IJAA O=C1N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1C1CCCC1 14994115 OIYSUUPWFSRSBK-HHHXNRCGSA-N 449.570 4.514 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 19634440 ONLWQGVGVDWSCL-LRMJVLKBSA-N 441.549 4.976 0 50 IJAA COc1cc(-c2nc(CN3CCC(Oc4ccc(F)cc4)CC3)c(C)o2)cc2c1OCO2 19790983 JPIUMHPPBXMVOV-UHFFFAOYSA-N 440.471 4.570 0 50 IJAA C[C@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1nc2ccccc2[nH]1 19811296 RLENQWIQVULCHM-HNNXBMFYSA-N 449.942 4.879 0 50 IJAA Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 20408324 OZRGJMYPWTVUQM-UHFFFAOYSA-N 437.590 4.945 0 50 IJAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@@H](CNC(=O)[C@H]2CCCN(C)C2)C4)s1 39442482 IRTIBLFLQOHNHL-VQTJNVASSA-N 448.588 4.532 0 50 IJAA COc1ccc(/C=C2/N=C(SCC[C@@H](C)O)N(c3ccc(OC(F)F)cc3)C2=O)cc1 328599457 SERJOGMGMFEYAH-NFECSFHCSA-N 448.491 4.544 0 50 IJAA CCCN(CCC)C(=O)c1cccc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)c1 728462836 UHRIGHQGSIOGCU-UKILVPOCSA-N 433.596 4.705 0 50 IJAA Cn1ccc(-c2nc(-c3noc([C@@H]4C[C@H]4c4ccc(Br)cc4)n3)cs2)n1 2325819486 GKRWONUVFOKTOP-QWHCGFSZSA-N 428.315 4.627 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827020 JIJCJMKTOJJJEO-UHFFFAOYSA-N 446.410 4.516 0 50 IJAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2ccccc2)C(C)C)cc1 1149131 WEVJGYMZLHFLLR-QHCPKHFHSA-N 429.520 4.640 0 50 IJAA CCCCNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 2833447 UAYWAOYDBADJGZ-UHFFFAOYSA-N 436.533 4.641 0 50 IJAA Cc1ccc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2NC(=O)c2ccco2)cc1C 2860784 PMRTWNQDQNNTGP-UHFFFAOYSA-N 440.503 4.533 0 50 IJAA Cc1nc(CC(C)C)cc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)n1 11842734 UODCWFPNJLXGPA-UHFFFAOYSA-N 443.035 4.664 0 50 IJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(CCCn4nc(C)cc4C)C3)cc2)c1 12030373 GFFPMKFJDMVYCW-DEOSSOPVSA-N 446.595 4.916 0 50 IJAA CN1CC[C@@H](Nc2ccc([C@H]3CC[C@H](N(C)C(=O)c4ccc(Cl)cc4)CC3)cc2)C1=O 252510592 AMSKQXNRAOUFKZ-SXSPYAJSSA-N 439.987 4.781 0 50 IJAA C[C@H](CCC(=O)NC1CC1)[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@]12C 252528039 DYVCWIDNNCVUOG-GUBVTQIWSA-N 431.661 4.672 0 50 IJAA Cc1c(C(=O)N2C[C@H](c3ccccc3)c3ccccc32)nnn1-c1cccc2cnccc12 436267593 XUMGXOWOVNMXRK-HSZRJFAPSA-N 431.499 4.916 0 50 IJAA COc1cc(C)cc2c(C)c([C@H](C)NC(=O)C3CCC(OC[C@@H]4CCCO4)CC3)oc12 1875391782 ORUAJQRGRHGBEM-FVELJTHGSA-N 429.557 4.990 0 50 IJAA Cc1ccc2sc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)nc2c1 957864 SCTQYUMOFGQOGK-UHFFFAOYSA-N 441.512 4.897 0 50 IJAA CC(C)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1148771 QEFWEXFHNINUIJ-UHFFFAOYSA-N 448.894 4.887 0 50 IJAA O=C(Nc1ccc2c(c1)CN(C(=O)c1cn3ccsc3n1)CC2)c1ccccc1Cl 12299602 YDSUQNBHRWNAOE-UHFFFAOYSA-N 436.924 4.500 0 50 IJAA O=C(NCc1cc2ccccc2s1)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12711630 UUWFBVXFOBDERZ-QGZVFWFLSA-N 446.494 4.975 0 50 IJAA CCCc1ccc([C@H](C)NC(=O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 13323490 WXBHNMSJMDLFAW-KRWDZBQOSA-N 434.411 4.945 0 50 IJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@@H](NCc1cccc(F)c1)CC3 14983203 BGIWLJZESULATG-FQEVSTJZSA-N 445.563 4.584 0 50 IJAA Cc1cc(=O)c(C(=O)N2CCC(C)CC2)c2n1-c1ccccc1S[C@H](c1cccnc1)C2 15008115 RRRCRANVIQEYLY-DEOSSOPVSA-N 445.588 4.803 0 50 IJAA O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)Cc2ccccc2)CC1 15229010 DPZPKXRGESRIMF-UHFFFAOYSA-N 428.532 4.685 0 50 IJAA O=C(Nc1ccc(Br)cc1Cl)N1CCN(C/C=C/c2ccccc2)CC1 16345944 MMPQIBUCTVRXFI-QPJJXVBHSA-N 434.765 4.965 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(Cl)ccc1OC 17102784 FHGHHZMDRZFCBF-UHFFFAOYSA-N 438.887 4.636 0 50 IJAA CSCC[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 223221431 JZPZHJBITVIEFN-LJQANCHMSA-N 428.627 4.587 0 50 IJAA CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCC(C(F)(F)F)CC3)cc2Cl)C1 263639938 PEDGYSVNGLWGJP-AWEZNQCLSA-N 446.897 4.534 0 50 IJAA O=C(NC1CCC(O)(c2cccnc2)CC1)N1CCC(c2ccc(C(F)(F)F)cc2)CC1 771356693 HAVIZHNCJOTHKU-UHFFFAOYSA-N 447.501 4.820 0 50 IJAA CN(Cc1cccc(N2CCCC2)c1)C(=O)c1cc(Br)cc(N2CCCC2)c1 1875340517 FXESGBPCLNEGRF-UHFFFAOYSA-N 442.401 4.922 0 50 IJAA CCc1cccc(C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 2878134 CYIXTXWEDKPSMB-UHFFFAOYSA-N 426.513 4.531 0 50 IJAA O=C1CC[C@@H]2CN(CC(c3ccccc3)c3ccccc3)CC[C@@H]2N1Cc1cccnc1 14997589 QYQFURYWRRDXAH-VPUSJEBWSA-N 425.576 4.727 0 50 IJAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 17095451 KNOXIMFGFLWGSV-IAGOWNOFSA-N 427.522 4.896 0 50 IJAA O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccnc1 19848266 SRGOVDIAOFFIFE-UHFFFAOYSA-N 449.439 4.828 0 50 IJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccccc1Cl 55154734 HUSAFLCZNAOWNZ-YKSBVNFPSA-N 448.950 4.553 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100727435 WHGXWNFIVVOAEW-BIPCEHGGSA-N 427.287 4.557 0 50 IJAA CC(C)c1cccc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)c1 169760257 LSTOELMJSKPFFK-UHFFFAOYSA-N 440.547 4.799 0 50 IJAA Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]3[C@@H]2c2ccco2)cc1 238923544 OSIPTGSIYCIGGH-UFYCRDLUSA-N 442.393 4.658 0 50 IJAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3CO2)cc1 263616332 ICRRFAZCDOSVNG-LJQANCHMSA-N 442.397 4.899 0 50 IJAA Cc1cc(OCc2cccc(F)c2)ccc1NC(=O)c1nnn(-c2ccc(F)cc2)c1C 1875254174 DOEYEASCPNZJEX-UHFFFAOYSA-N 434.446 4.994 0 50 IJAA COC(=O)c1cccc(CN2CCC[C@@H]2c2ncc(-c3ccccc3C(F)(F)F)[nH]2)n1 1875265381 ZVNFTZJQAJCJDD-LJQANCHMSA-N 430.430 4.614 0 50 IJAA C[C@H](C(=O)Nc1ccccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1137132 CYIMXBHIYVDZSB-MRXNPFEDSA-N 444.940 4.926 0 50 IJAA O=C(Nc1cc(Cl)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1176397 JDYPUBJQDHHKLO-FQEVSTJZSA-N 439.298 4.839 0 50 IJAA Cc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1Cl 1206483 ZHUGZWMPTLUQIN-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA Cc1nc(C)c(CC(=O)N(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)s1 11937223 LQRRGXUHDJWATQ-JOCHJYFZSA-N 440.657 4.771 0 50 IJAA CCc1ncc(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)cn1 12054614 FUAGNFNQZFYFBX-NRFANRHFSA-N 430.552 4.565 0 50 IJAA CC[C@@H]1CCCCN1Cc1ccc2c(NC(=O)c3ccoc3)c(C(=O)OC)sc2n1 12217146 HUMPGXHUNQJXTA-MRXNPFEDSA-N 427.526 4.693 0 50 IJAA CC(=O)Nc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cc1 12755487 MSYSIEYCEDPSQX-IBGZPJMESA-N 427.976 4.607 0 50 IJAA CCOC(=O)COc1ccc(C)cc1C(=O)c1ccn2nc(-c3ccc(Cl)cc3)cc2n1 13828414 QKPYDJPQHGDIDS-UHFFFAOYSA-N 449.894 4.531 0 50 IJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccccc4F)CC3)c2c1 17094881 YUNQSEBZXBBIBR-UHFFFAOYSA-N 426.495 4.707 0 50 IJAA CCn1ncc(CN(C)C(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c1C 17096111 LVGLXCMWDHFCQP-UHFFFAOYSA-N 428.583 4.555 0 50 IJAA CCCCCC(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 19732824 HLRPVKSUOVKBDZ-UHFFFAOYSA-N 439.991 4.729 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 245227593 KOWNRXAXXUDPOP-VNQPRFMTSA-N 446.613 4.621 0 50 IJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1cc2cc(F)ccc2[nH]1 299767391 KLQUZZUHAPOACR-MHZLTWQESA-N 443.522 4.748 0 50 IJAA COc1ccc([C@@H](CC(=O)NCc2csc(C)n2)c2ccc3cccnc3c2O)cc1 1857526966 ZMRKFTCLDHDJNK-OAQYLSRUSA-N 433.533 4.552 0 50 IJAA CCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1875332274 RIXUEPYYIHBMPR-OAQYLSRUSA-N 427.504 4.922 0 50 IJAA Cc1nccn1Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1 2325821152 JNXYXEFKJGHSML-HXUWFJFHSA-N 432.911 4.946 0 50 IJAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccco3)cc12 633127 NHKRBKLZULNNTQ-UHFFFAOYSA-N 439.265 4.765 0 50 IJAA Brc1ccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)cc1 637402 VEAIVTYBLXDRJH-LNVKXUELSA-N 444.398 4.544 0 50 IJAA O=C(c1cccc(COc2cccc3ccccc23)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 655386 IAPXUQLMLYFMEP-HSZRJFAPSA-N 446.400 4.840 0 50 IJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)NC(=S)N1 729200 YMSBHOSRUDSSKF-INIZCTEOSA-N 436.762 4.534 0 50 IJAA CC1(C)C(=O)[C@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@H]1c1ccccc1 1150345 BPBIGKXXPPRDGP-AVRDEDQJSA-N 429.310 4.922 0 50 IJAA COC[C@H](C)NCc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3 12244678 KMESUEGHDKPCHY-INIZCTEOSA-N 444.497 4.682 0 50 IJAA COCc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)o1 12245915 NVMJKNFPKVMATD-DEOSSOPVSA-N 436.596 4.656 0 50 IJAA COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)c1 12418264 PZHJETRCJNFJKQ-UHFFFAOYSA-N 434.536 4.655 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(C)c(C)c2)CC1 12754791 YDCFBCUSPBTQMQ-UHFFFAOYSA-N 433.556 4.990 0 50 IJAA O=C(NCCSCc1ccccc1Cl)c1ccc(I)cc1 16450115 CUWFUQKLXRSXOD-UHFFFAOYSA-N 431.726 4.608 0 50 IJAA CC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 724288 NRHJFGKUFDJCRQ-UHFFFAOYSA-N 442.338 4.688 0 50 IJAA CC(=O)Nc1cccc(O[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 971214 YHGIKVYNGDTYJS-INIZCTEOSA-N 436.122 4.804 0 50 IJAA O=S(=O)(Nc1ccc2c(c1)ncn2-c1ccccc1)c1ccc(Br)cc1 1128309 LXOLMYVNSVTFRM-UHFFFAOYSA-N 428.311 4.589 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 2855581 JNKDNSTXYOLRAY-UHFFFAOYSA-N 444.940 4.734 0 50 IJAA COc1cc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)ccc1F 11911071 CYNKRXSRXYRLNR-UHFFFAOYSA-N 438.484 4.793 0 50 IJAA COc1ccccc1CN1C[C@@H]2C[C@@H](c3[nH]c4c(C)cccc4c3C)N3CCC[C@@]23C1=O 12456776 HFEMBMZMZJHNNS-CLHVYKLBSA-N 429.564 4.731 0 50 IJAA Cc1cccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1C 12649646 SWIQVXBJCXDEOD-XBLGPDGASA-N 429.362 4.592 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)Nc1ccc(C(F)(F)F)cc1 12704721 SMRVJABFWSCVSP-OAHLLOKOSA-N 448.441 4.705 0 50 IJAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cc(C)c(C)cc2C)CC1)c1ccccc1 12713915 OQPHMFQSXXCWLU-SANMLTNESA-N 446.595 4.972 0 50 IJAA O=C1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 13435567 XDRGBAJBRHEMCV-SLQPCKNISA-N 432.516 4.690 0 50 IJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)c(F)c1 19791313 FYNZHURIZCJREJ-QHCPKHFHSA-N 434.540 4.975 0 50 IJAA Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCC2)C1 100073728 AECDBHGVIIRMOI-GRGXKFILSA-N 439.563 4.916 0 50 IJAA in-vitro CCNC(=O)c1ccccc1NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 117003131 XRIWVQMIHGUSJZ-UHFFFAOYSA-N 426.472 4.770 0 50 IJAA O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)N[C@H](c1ccccc1)c1nccs1 170621218 HVEKWAZAOJJQHM-SJLPKXTDSA-N 429.954 4.505 0 50 IJAA CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NC1(c2cccc(Br)c2)CC1 170636631 LEPYHODAFWLRIT-HXUWFJFHSA-N 425.326 4.519 0 50 IJAA Cc1cc([C@H](C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)ccn1 2325861262 KQICHUWSJOECSE-IBGZPJMESA-N 448.530 4.736 0 50 IJAA COC(=O)c1sc2cccc(F)c2c1COC(=O)[C@H](C)CC(=O)c1ccc(F)cc1 2325862097 JEODQMDNJOOYFB-GFCCVEGCSA-N 432.444 4.918 0 50 IJAA CCOC(=O)c1sc(NC(=O)COc2ccc(C(C)C)c(C)c2)c(C(=O)OCC)c1C 726283 MQLAPPZJVCIOOB-UHFFFAOYSA-N 447.553 4.859 0 50 IJAA CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 1073119 RITJRMIDJCDTJH-UHFFFAOYSA-N 427.397 4.802 0 50 IJAA COc1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc(C)c4)cc3n2)cc1Cl 1144325 AMMQQVKYNDRCMP-UHFFFAOYSA-N 436.899 4.717 0 50 IJAA CCOC(=O)CCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 2083069 JRJIEIPQSPRFJG-UHFFFAOYSA-N 428.579 4.761 0 50 IJAA COc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)NC2=S)cc1 8399582 KMMHQQDPXZHIFG-HAHDFKILSA-N 439.540 4.960 0 50 IJAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1 8867277 CTWHKWSYZCIIBK-JCMHNJIXSA-N 447.922 4.853 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3nc(C(C)C)cs3)C2)c(OC)c1 12072728 XGKPQOTUDWNYDG-GOSISDBHSA-N 445.629 4.592 0 50 IJAA CCn1cc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1 12201619 OQCYXKBCSNDGGV-HXUWFJFHSA-N 441.535 4.542 0 50 IJAA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 20535583 NFNXQHXMSRJTJT-LJQANCHMSA-N 437.971 4.541 0 50 IJAA CCc1cc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)on1 21719367 BKLZKDRQZYUYNR-HNNXBMFYSA-N 445.401 4.536 0 50 IJAA Cc1cc([C@@](C)(O)CNC(=O)Nc2cc(C(F)(F)F)ccc2Br)c(C)o1 225522312 XLGCDWMWXIDTFL-INIZCTEOSA-N 435.240 4.707 0 50 IJAA COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccc(C)cc2)cc(OC)c1OC 248120182 UWRQLAGOUKFNKV-NZJKTDFXSA-N 425.569 4.889 0 50 IJAA O=C1NCc2ccc(NC(=O)c3cc4ccccc4n3CCOc3ccccc3Cl)cc21 1875265448 XHGQECCNJMOTQR-UHFFFAOYSA-N 445.906 4.869 0 50 IJAA CC1(C)CCC(F)(F)C[C@@H]1C(=O)N1CCC([C@@H]2CCCN(c3cnc(F)cn3)C2)CC1 1875337301 WKYWLKRXACMUNJ-QZTJIDSGSA-N 438.538 4.532 0 50 IJAA CC(C)(C)c1cc(-c2nc(CS(C)(=O)=O)nn2C[C@@H]2CCCCO2)cc(C(C)(C)C)c1 1875348169 ZDVDCDWLBDQMBF-FQEVSTJZSA-N 447.645 4.654 0 50 IJAA O=C(Nc1ccc(Br)cc1F)C1CCN(C(=O)c2cccc(Cl)c2)CC1 981525 DXPBOTHBQMREHL-UHFFFAOYSA-N 439.712 4.733 0 50 IJAA Cc1cc(NC(=O)COc2ccc(Cl)cc2C)c(C)cc1I 1120635 ZLYQXPSRLWLTAF-UHFFFAOYSA-N 429.685 4.887 0 50 IJAA O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2569520 VNMUACAZWGQRRL-NRFANRHFSA-N 441.405 4.638 0 50 IJAA in-vitro CCCCc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2848164 IAGRDVSVVDOGKL-UHFFFAOYSA-N 429.369 4.595 0 50 IJAA CC1(C)C[C@H](C(=O)N2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)CCO1 12246749 OIFZGOFMQPGKDB-OAQYLSRUSA-N 446.595 4.585 0 50 IJAA Cn1cc(CN2CCC(N3CCSCC3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 20455577 HONHHFSPIZAFLJ-UHFFFAOYSA-N 448.636 4.893 0 50 IJAA COc1ccc(CCNC(=O)c2sc(Br)nc2-c2ccccc2)cc1OC 218508164 RLGPRVJSZPUTLV-UHFFFAOYSA-N 447.354 4.562 0 50 IJAA O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239046594 FSYWRCOZSBSWLZ-JKNIEJROSA-N 434.495 4.650 0 50 IJAA COCCn1ccc2c(OCC(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cccc21 409415262 YMURFUXGJMCOFM-HXUWFJFHSA-N 435.549 4.640 0 50 IJAA C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 1857525326 XWCNCRAHMRTGCU-XEDXGTQHSA-N 430.629 4.685 0 50 IJAA CCOc1cc2c(c3[nH]c(C(=O)Nc4ccc(Oc5cnccn5)cc4)cc13)O[C@H](C)C2 1875252891 XEUTUUSLVKKIDI-CQSZACIVSA-N 430.464 4.725 0 50 IJAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 1126345 MMMKDAANMIKAIJ-HXUWFJFHSA-N 443.334 4.987 0 50 IJAA C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2858067 AZWJMPIDMDKGRY-HNNXBMFYSA-N 446.475 4.550 0 50 IJAA O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCC([C@@H](O)c2ccccn2)CC1 11667768 LOYMAPDZIWOZTD-RUZDIDTESA-N 445.494 4.539 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3cccc(F)c3)C2)c(C)c1 11814458 YWPBJKXIMYQREX-FQEVSTJZSA-N 426.532 4.733 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)CSc2ccccc2)C1)NCc1ccccc1Cl 12053543 GVLMRPGSZSJOQX-GOSISDBHSA-N 431.001 4.767 0 50 IJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)CC(F)(F)F)C1 12195838 TZJYNRFQSJLFJT-QGZVFWFLSA-N 429.442 4.964 0 50 IJAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccccc1 12201024 XUNDRADRJINRPK-RUZDIDTESA-N 443.551 4.528 0 50 IJAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 12417801 AUDKSZMCXFYEIG-VXKWHMMOSA-N 439.870 4.797 0 50 IJAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)CCCc2cccs2)C1 14965275 FSCHWAQUXUBWAD-RTBURBONSA-N 445.654 4.847 0 50 IJAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@@H](N(C)Cc1cc(-c2ccccc2)on1)C3 14987324 WFMQDOUHRCBHKD-LJQANCHMSA-N 448.592 4.758 0 50 IJAA Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)cc1 64800267 XNOYBMLMFFAZLZ-UHFFFAOYSA-N 436.947 4.845 0 50 IJAA O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239046593 FSYWRCOZSBSWLZ-IJPOMDLSSA-N 434.495 4.650 0 50 IJAA CCC(CC)C(=O)N1CCC(N[C@@H]2CCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 252511752 KICFIIUOFUOIHQ-YPAWHYETSA-N 435.653 4.571 0 50 IJAA COc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 299738081 CJDCTKLQKDWTLG-SFHVURJKSA-N 431.488 4.620 0 50 IJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN[C@@H](c4ccccc4Cl)C3)ccc21 801405836 DFVDLEZCJPHYNA-DNQXCXABSA-N 446.934 4.581 0 50 IJAA COc1ccc(OCCCN2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc1 1704340268 XXWHKFYBGYZNBB-HHHXNRCGSA-N 429.564 4.901 0 50 IJAA CC[C@@H]1CN(C(=O)c2cc(Cl)sc2Cl)CC[C@H]1NC(=O)c1ncccc1Cl 1875327015 VPPKSTNULYOIQF-ZWNOBZJWSA-N 446.787 4.774 0 50 IJAA CCOCCn1nc(-c2ccc(CN3CCCC3)cc2)nc1COCc1cccc(C)c1 1875341148 HZUITLPFLBSTMJ-UHFFFAOYSA-N 434.584 4.603 0 50 IJAA O=C1S/C(=C\c2ccccc2)C(=O)N1C[C@H](O)Cn1c2ccccc2c2ccccc21 974960 JJTLVOAJHVEQNZ-NLKUQUHMSA-N 428.513 4.892 0 50 IJAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@@H]2c2cccc(F)c2)cc1OC 1080588 MQFIOSFTESMZDR-DQEYMECFSA-N 435.495 4.725 0 50 IJAA O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 1116592 JTASSPMYZRQTDK-UHFFFAOYSA-N 430.529 4.613 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc(C)c(C)c2c1=O 2233933 BJFJHJWLVQWQMF-UHFFFAOYSA-N 425.938 4.618 0 50 IJAA CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C)cc2)nc1C 3643179 BANRPVHJDYCESA-LJQANCHMSA-N 430.485 4.819 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3ccccc3OC(F)F)CC2)cc1)N1CCCC1 11762181 NNXZMXQFNUDZSV-UHFFFAOYSA-N 430.495 4.567 0 50 IJAA Cc1ccccc1CN1CCC2(CC[C@H](CNC(=O)/C=C/c3ccc(F)c(F)c3)O2)CC1 11880471 OFBWQFVRZXMAHH-FGBWHXJSSA-N 440.534 4.616 0 50 IJAA CNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(-c2ccccc2)cc1 11974043 NMOAVIJOZJLISW-URXFXBBRSA-N 442.588 4.711 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3SC)C2)c(C)c1 12463692 DJSWSNZNTAGGEM-GOSISDBHSA-N 426.582 4.997 0 50 IJAA Cc1cc(C)c(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c(C)c1 16267219 GMZCNXKOEIPRFH-UHFFFAOYSA-N 449.787 4.977 0 50 IJAA O=C1CC[C@@H](N2CCC[C@@H](c3ccccc3)C2)CCN1Cc1cc2c(cc1Cl)OCO2 19774402 PLUMTAUHRCZNQQ-TZIWHRDSSA-N 440.971 4.829 0 50 IJAA COc1cccc(CN2CCC[C@@]3(CCN(Cc4cccc5cccnc45)C3)C2)c1OC 67934309 CUMACYYYNSQFSL-HHHXNRCGSA-N 431.580 4.740 0 50 IJAA S=C(NCCc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cnc2ccccc2n1 225509089 CPUAZSLAEBQAAE-QFIPXVFZSA-N 443.601 4.960 0 50 IJAA Cc1c(C(=O)Nc2ccccc2N2CCN(C)CC2)oc2cc(Br)ccc12 238882135 CMPZVTXUNYKVOW-UHFFFAOYSA-N 428.330 4.508 0 50 IJAA COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 247818226 HAKHLVOKNOTMNL-XXZWDMRJSA-N 432.557 4.515 0 50 IJAA O=C(Nc1cccc(COCCc2ccccc2)c1)N[C@@H](C(=O)O)c1ccc(F)c(F)c1 1875264249 XGGUQRFASGZZFB-JOCHJYFZSA-N 440.446 4.672 0 50 IJAA Cc1csc(C(=O)O)c1S(=O)(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(C)(C)C 2325875756 BDRBMWQYYJKTDL-HNNXBMFYSA-N 435.489 4.839 0 50 IJAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836754 DNKXRGQBJQEZRL-AWEZNQCLSA-N 437.179 4.753 0 50 IJAA Cc1ccc(C(=O)[C@@H](NC(=O)c2cccs2)Nc2ccccc2Br)cc1 1153831 PJZUCQUTZSAIOM-LJQANCHMSA-N 429.339 4.870 0 50 IJAA COCCCNC(=O)c1c(NC(=O)c2oc3ccccc3c2C)sc2c1CCCC2 3462211 ZWQNPWFOJDOEMU-UHFFFAOYSA-N 426.538 4.700 0 50 IJAA Cc1cccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)n2)c1 8612316 KRLPSSPQAIKXNJ-UHFFFAOYSA-N 429.517 4.708 0 50 IJAA COc1ccccc1CNC1CCN(c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)CC1 11786702 ALBJNGRZELPJRD-OAQYLSRUSA-N 443.591 4.945 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)c(C)c1 12453770 BYXSLXQDJZYTEJ-IBGZPJMESA-N 442.629 4.691 0 50 IJAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc(C)c1 13895211 OSOIPTNHWSQLND-IWIPYMOSSA-N 442.540 4.743 0 50 IJAA Cc1cccc(NC(=O)c2c(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)sc3c2CCCC3)c1 17102366 UOUUNSBCDCCERJ-IRXDYDNUSA-N 438.549 4.793 0 50 IJAA CN(c1ccc(C(=O)Nc2nncs2)cn1)[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 252512590 SQGACVKCRVWJJH-DLBZAZTESA-N 447.486 4.977 0 50 IJAA COC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)cc1 253405386 IGRZAMVKZGKWNA-IBGZPJMESA-N 444.414 4.827 0 50 IJAA biogenic COC(=O)c1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1 409413365 BKHARDQNIFLFAR-QFIPXVFZSA-N 443.503 4.859 0 50 IJAA O=C1NC2(CCCC2)C(=O)N1c1cccc(CNC(=S)Nc2ccc3ccccc3c2)c1 811713638 CTIDQMCTAWEBHC-UHFFFAOYSA-N 444.560 4.695 0 50 IJAA COc1cc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 953853 RVNJIFGJLGXRQJ-RIYZIHGNSA-N 444.531 4.763 0 50 IJAA CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccccc1I 2830918 MBZURCVMLINLLE-LBPRGKRZSA-N 438.334 4.932 0 50 IJAA CCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OCC)CCCC3)c1 2994754 YYNNISITPYUHFV-UHFFFAOYSA-N 446.594 4.719 0 50 IJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12)N1CCc2ccccc2C1 12846054 VMXZOIDJCAZIOO-UHFFFAOYSA-N 440.400 4.753 0 50 IJAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)CC3CCCC3)C2)cc1)Cc1nccs1 14880744 HTAWMWDEORACLJ-JOCHJYFZSA-N 441.641 4.973 0 50 IJAA Cc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1 18172695 CGGNAHKRVUECAY-XBLGPDGASA-N 429.362 4.592 0 50 IJAA O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(Cc2ccccc2F)CC1 20028688 LQZWZHMGHZAJQS-UHFFFAOYSA-N 434.298 4.746 0 50 IJAA COc1ccc(NC(=O)CCCOc2nc(C3CC3)cc(C(F)(F)F)n2)cc1Cl 20616358 WDPKHVVCIIVHPW-UHFFFAOYSA-N 429.826 4.833 0 50 IJAA Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3ccc(-c4ccco4)cc3)C2)CC1 55344766 BYRWBRLMQWTWFO-XMMPIXPASA-N 429.564 4.682 0 50 IJAA O=C(COc1ccccc1-c1ccccc1)Nc1ccc(C(=O)NCc2ccncc2)cc1 170603885 VIWJLGSAESKZMJ-UHFFFAOYSA-N 437.499 4.696 0 50 IJAA Cc1ccc(C(C)C)c(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 239025433 BPHKVHYPMUVSEY-IJPOMDLSSA-N 441.527 4.895 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc4c(c3)OCCO4)C2=C1O 409413719 GNIYWDDLZNDNHV-QHCPKHFHSA-N 443.503 4.843 0 50 IJAA COc1ccc(CCN(Cc2ccncc2)C(=O)c2ccc(Cl)cc2F)cc1OC 952965757 AHVJDLMVVNCAGU-UHFFFAOYSA-N 428.891 4.776 0 50 IJAA O=C(NC[C@H](O)c1cccc(OCc2ccccc2)c1)NC[C@@H]1[C@H]2CCc3ccccc3[C@H]21 2325872725 KWUXPIXMZVDVBS-JVYGEBFASA-N 442.559 4.574 0 50 IJAA O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1 887966 NYXJYTXVNHEZAO-UHFFFAOYSA-N 449.301 4.641 0 50 IJAA CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 903493 IVSNVDVOEYVAMX-UHFFFAOYSA-N 436.459 4.627 0 50 IJAA COc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)cc2c1 1077375 VVKNGZFVKMNNPA-UHFFFAOYSA-N 433.847 4.938 0 50 IJAA COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1NC(=O)c1ccco1 1124874 MAJHCHIAUNEMDO-UHFFFAOYSA-N 445.431 4.638 0 50 IJAA Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 1150726 XYZYWLDLFVRWPE-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA CCc1ccccc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1 2979169 CDXURXOPSOYLAZ-UHFFFAOYSA-N 430.614 4.550 0 50 IJAA CCOc1cccc(CN2CCC(CCC(=O)Nc3ccc(OC)cc3OC)CC2)c1 12027860 QGDZRGACPXTRTD-UHFFFAOYSA-N 426.557 4.733 0 50 IJAA CCN(CC)CCN1C(=O)CC[C@@H]2CN(Cc3ccc(-c4ccccc4C)cc3)CC[C@@H]21 12053472 VWPQVPDAUZFNDZ-VPUSJEBWSA-N 433.640 4.817 0 50 IJAA Cc1ccccc1CCN1CCC(CN(C(=O)[C@@H](C)Cn2cccn2)C2CCCC2)CC1 12300705 OAKRVPMRJPSUIO-QHCPKHFHSA-N 436.644 4.554 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2cccc(N(C)C)c2)C1 12434485 HZURNUXRQXAIIE-KRWDZBQOSA-N 443.975 4.686 0 50 IJAA N=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1 19757256 DPSUUQSPWPRETJ-IBGZPJMESA-N 442.346 4.717 0 50 IJAA CCN1c2cc(C(=O)NCc3ccccc3C(F)(F)F)ccc2C(=O)N2CCCCC[C@@H]21 169780604 XSHHUKSKQBHVSU-OAQYLSRUSA-N 445.485 4.818 0 50 IJAA Cc1oc(-c2ccsc2)nc1CC(=O)NCC[C@H](O)c1ccc(Cl)c(Cl)c1 225448262 NYMXAECXXVKESD-KRWDZBQOSA-N 425.337 4.801 0 50 IJAA COc1ccc(OC)c(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(C)cc3)C2)c1 252499446 SARXMECLSKCADA-QHCPKHFHSA-N 436.533 4.552 0 50 IJAA CCOC(=O)/C=C1\N[C@]2(C)CCCC[C@@H]2[C@]12C=C(C)[C@@H](c1cc(C)ccc1OC)CC2=O 253471649 WQVSDWDDNOWAJV-PCGBTYCASA-N 437.580 4.992 0 50 IJAA Cn1c(-c2cccc(Br)c2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N 334157652 YPOPNGIYLKVYCF-UHFFFAOYSA-N 439.140 4.925 0 50 IJAA CCN(C)C[C@H]1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 479943265 VKSUWNCKKIKIKC-OAHLLOKOSA-N 446.473 4.631 0 50 IJAA O=C(CCc1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 498245716 YJRQUNGMGWMKFP-NRFANRHFSA-N 435.499 4.673 0 50 IJAA C[C@H]1C[C@H](N(C)c2ncnn3c(Br)ccc23)CCN1Cc1ccc(Cl)cc1 1875381350 RMNBDUHBNQYDPN-WMLDXEAASA-N 448.796 4.635 0 50 IJAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cncc(Br)c2)c1 1153697 VLNYCAZPWGRLIU-UHFFFAOYSA-N 442.766 4.627 0 50 IJAA O=c1/c(=C/c2ccc(OCc3ccccc3)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 1786983 NLYGFZKXFZRDNZ-STZFKDTASA-N 445.931 4.598 0 50 IJAA CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cc(Cl)c(O)c(OCC)c1 2773972 XAZSVFVEKCQKHB-HXUWFJFHSA-N 444.915 4.548 0 50 IJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)c1 2875606 SFGAZTMBZNMMPT-DOTOQJQBSA-N 436.459 4.544 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1Br 2978690 PTYKSTPCGYJJTE-UHFFFAOYSA-N 448.386 4.575 0 50 IJAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2nc3ccccc3n2C)cc1O 12431684 DMHMYVVYHGRLIM-AREMUKBSSA-N 438.531 4.917 0 50 IJAA CCOC(=O)c1c(NC(=S)NCCc2ccccc2)sc2c1C[C@@H](C(C)C)OC2 13483372 IDSHCXZAECMYSX-KRWDZBQOSA-N 432.611 4.551 0 50 IJAA aggregator O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCCC[C@@H]1c1cccnc1 39353414 CUEKVKVEFQUWIZ-RSXGOPAZSA-N 427.548 4.771 0 50 IJAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C2CCN(Cc3ccccn3)CC2)C1 55198479 SUQLMDOIGURUJW-QXLBXEOZSA-N 447.623 4.795 0 50 IJAA Cc1ccn(CCC(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)n1 76941140 NWSKDJXMFXYUBI-UHFFFAOYSA-N 436.644 4.616 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 101877873 ZOEXBLRRPBBELF-ZNOIYHFQSA-N 442.309 4.594 0 50 IJAA Cc1nc(CN(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)[C@@H](C)c2ccc(Cl)cc2)oc1C 230107002 PFUJMBXTPUXLHG-MTNREXPMSA-N 445.991 4.678 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2ccccc2Cl)cc1 824693004 JTQBHRZSNSVVOV-UHFFFAOYSA-N 447.922 4.897 0 50 IJAA O[C@H](CNCc1cnn(-c2ccc(Cl)cc2)c1)Cn1c2ccccc2c2ccccc21 2325851111 PNGLPZKEBWOEOL-OAQYLSRUSA-N 430.939 4.784 0 50 IJAA C[C@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1 843092 FINRMUJBVRWREE-KRWDZBQOSA-N 442.968 4.797 0 50 IJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC1=NS(=O)(=O)c2ccccc21 948456 GGOLHIFVLGOBBI-UHFFFAOYSA-N 446.937 4.806 0 50 IJAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1194357 UWMTVVWRRPAAHY-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA CCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1197092 RJAILMIUBRCRRC-UHFFFAOYSA-N 428.941 4.736 0 50 IJAA O=S(=O)(N[C@@H]1CCCC[C@@H]1Sc1nnc(Nc2ccccc2)s1)c1ccccc1 2843317 CZEVQCGNCVAXCB-MSOLQXFVSA-N 446.623 4.664 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(F)c(Cl)c1 2879295 MTJHDCDCEZSHDD-UHFFFAOYSA-N 432.904 4.551 0 50 IJAA Cc1ccc(C(=O)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 3118618 XUDSJFZMEUOAAV-OAHLLOKOSA-N 441.163 4.548 0 50 IJAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)CC3CCCC3)C2)cc1)Cc1ccon1 12451691 VJVVPVXFEHAXMN-QFIPXVFZSA-N 425.573 4.504 0 50 IJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCc2ccccc2OC)CC1 12592844 QSQVZGCQOVWQEN-UHFFFAOYSA-N 443.971 4.696 0 50 IJAA Cc1ccc(/C=C(/NC(=O)c2cccc(C)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1 16115102 IMOGPPWWQDCTOO-YZSQISJMSA-N 437.543 4.915 0 50 IJAA CCOC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@@H](CC)C(=O)c1ccccc1 16266509 DEMNVRRDPCBGRC-ATZDWAIDSA-N 445.309 4.540 0 50 IJAA O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100970862 YFZZSZTXCPSGKZ-WIHVIGOGSA-N 435.479 4.884 0 50 IJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138631318 LTKKNGLKBYXBCX-WRFANHODSA-N 447.940 4.931 0 50 IJAA Cc1cc(=O)c(C(=O)O)c2n1-c1ccc(Cl)cc1S[C@H](c1ccc3nccnc3c1)C2 299776778 HFEPWWSLCUBBRV-FQEVSTJZSA-N 449.919 4.830 0 50 IJAA CC(=O)c1sc2nc(C)c3c(c2c1N)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]3c1ccc(Cl)cc1 1857795520 VJSOMEHUZWCSLQ-FHJLPGHOSA-N 442.968 4.687 0 50 IJAA O=C(CCC(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1 671767 LODLDMVGTHDSIK-UHFFFAOYSA-N 432.608 4.729 0 50 IJAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 754440 MNQJPTIIVOHXOE-INIZCTEOSA-N 428.794 4.810 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)cc1 1075478 BMIIQDVGXDOGMQ-INIZCTEOSA-N 428.941 4.940 0 50 IJAA O=C(Nc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 1162699 NZRDEPFHTGVAGP-UHFFFAOYSA-N 427.353 4.810 0 50 IJAA O=C(Nc1ccc(F)cc1F)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(Cl)cc1 1168786 KGYIJCOWRJUMMH-QHCPKHFHSA-N 439.849 4.823 0 50 IJAA Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 2804842 DETASINWIJJWMR-UHFFFAOYSA-N 428.316 4.795 0 50 IJAA CCCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 2879838 POMBWHLQVNQSKH-UHFFFAOYSA-N 435.387 4.851 0 50 IJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSC2CCCCC2)ccc1C 2884955 FVMYAXSJHMYMIM-UHFFFAOYSA-N 446.638 4.900 0 50 IJAA O=C(CCC1CCN(Cc2ccc(Cl)s2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 11813300 HQFLGVKXRRAHLP-OAQYLSRUSA-N 446.060 4.784 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(SC)cc3)C2)c(C)c1 12456449 SFPLQXHMNGKLNB-SFHVURJKSA-N 426.582 4.997 0 50 IJAA Cc1nc2ccccc2nc1CN1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 20323805 LGWKPNVBKXDLDB-UHFFFAOYSA-N 429.486 4.774 0 50 IJAA C[C@H](CNC(=O)N(C)c1ccc(Br)cc1F)c1nc(-c2ccccc2)no1 225523214 GTWWAPBKTYBSRH-GFCCVEGCSA-N 433.281 4.588 0 50 IJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCCc4cscn4)CC3)cc2)c(C)c1 299799710 YRYUTONYVGIBQA-UHFFFAOYSA-N 434.609 4.813 0 50 IJAA COc1ccc(-c2cc(C(=O)N[C@@H](c3nc(-c4ccccc4)no3)C(C)(C)C)no2)cc1 334163353 ZDJFMXFNKSONLM-FQEVSTJZSA-N 432.480 4.917 0 50 IJAA CCCc1noc2nc(-c3ccco3)cc(C(=O)NCc3cccc(Cn4ccnc4)c3)c12 498139770 DBCGIAORNSVJQL-UHFFFAOYSA-N 441.491 4.610 0 50 IJAA CCOC(=O)C1=CN(C2CCCC2)C=C(C(=O)OCC)C1c1ccc(OC)c(Cl)c1 1066608 GSBVRUYJTCCQLS-UHFFFAOYSA-N 433.932 4.584 0 50 IJAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OCC(=O)OCC 1132490 FAPRJCSWFQBUIT-UHFFFAOYSA-N 438.476 4.516 0 50 IJAA biogenic Cc1cccc(N2CCN(C(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c1C 2828244 KKUKDUBNUOMVMF-UHFFFAOYSA-N 426.004 4.518 0 50 IJAA COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)c1 2861363 GIQONTGHKSVBAU-HSZRJFAPSA-N 429.447 4.995 0 50 IJAA O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 2861707 QORUMUFQUJHTCG-UHFFFAOYSA-N 439.427 4.809 0 50 IJAA COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NC(C)(C)C 4223011 NDCGYKFGYLNZCW-MPVQEXEOSA-N 428.617 4.683 0 50 IJAA CC(=O)c1ccc(OCC(=O)N2CCC[C@H](c3ncncc3-c3ccccc3Cl)C2)cc1 11881755 VQDULFLXZCUDAE-IBGZPJMESA-N 449.938 4.785 0 50 IJAA COc1ccccc1/C=C/CN1CCC[C@H](c2ccnc(SCCN3CCCC3)n2)C1 14990108 WGWZJOHWZZOGKE-OUZREKFBSA-N 438.641 4.566 0 50 IJAA COCCOc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 35287600 HKENVONEMQHWQN-UHFFFAOYSA-N 433.460 4.771 0 50 IJAA in-vitro C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 239165136 NNGYGBWIDHQRIL-HYVNUMGLSA-N 446.613 4.765 0 50 IJAA CN(C(=O)OC(C)(C)C)C1CCN(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1 261494790 GYUQHJGNBPHHSP-UHFFFAOYSA-N 427.389 4.955 0 50 IJAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)Nc1cc(-c3cc(F)cc(F)c3)[nH]n1)O2 1465838931 FZVOPVDNRGTHTG-HSZRJFAPSA-N 427.451 4.708 0 50 IJAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)c1C 656153 FDIILZXGDJKVHJ-VGOFMYFVSA-N 439.537 4.868 0 50 IJAA C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 687549 LQXXRDWYOBUHTR-CYBMUJFWSA-N 436.459 4.705 0 50 IJAA O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl 787660 KMPUXDXYLRETRE-UHFFFAOYSA-N 425.120 4.801 0 50 IJAA O=C(Nc1cccc(Cl)c1Cl)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 834619 ZZDKMNYUQADVIY-JTQLQIEISA-N 428.113 4.748 0 50 IJAA Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1 904271 YVVLLGYKZODYNT-UHFFFAOYSA-N 433.512 4.816 0 50 IJAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCc2ccc3c(c2)OCO3)cc1 1052817 GHRLHUZVLZRMOG-UHFFFAOYSA-N 448.500 4.824 0 50 IJAA CN(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 1125576 DXYCPTPDOXVZOO-UHFFFAOYSA-N 430.529 4.766 0 50 IJAA C[C@@H](COC(=O)CC1(CC(=O)OC[C@H](C)CC(C)(C)C)COCOC1)CC(C)(C)C 5920532 XLFKJKRMMQTTIN-RTBURBONSA-N 428.610 4.988 0 50 IJAA Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 8595569 VGUQVYZXABOXCX-HSZRJFAPSA-N 425.444 4.539 0 50 IJAA in-vitro CCc1nc2cc(C(=O)N(C)C3CCCCC3)cc(NC(=O)c3ccccc3OC)c2n1C 12055575 TUOFONZBTIHSTB-UHFFFAOYSA-N 448.567 4.801 0 50 IJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 13030074 XAUIXWCNZPPPRM-CABCVRRESA-N 433.913 4.851 0 50 IJAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@H](CNC(=O)[C@H]2CCCN(C)C2)C4)s1 14991011 IRTIBLFLQOHNHL-PMACEKPBSA-N 448.588 4.532 0 50 IJAA COc1ccc(CN2CCOc3ccc([C@H](O)c4c(F)cccc4Cl)cc3C2)cc1O 19223248 OTPVZUQAQQTZRA-DEOSSOPVSA-N 443.902 4.670 0 50 IJAA O=S(=O)(Nc1cnn(Cc2cccc3ccccc23)c1)c1ccc(Br)cc1 19635374 VSUIUMDTMXSGKA-UHFFFAOYSA-N 442.338 4.648 0 50 IJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)c(C)n1 20363095 JAWKYJOSFOGPQJ-RUZDIDTESA-N 430.552 4.858 0 50 IJAA CC(=O)c1cc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)cs1 20599080 LZZYWXVMNWOJHY-JOCHJYFZSA-N 431.690 4.893 0 50 IJAA CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 239302806 FNXDNSGHGPRESQ-CPJLOUKISA-N 441.572 4.582 0 50 IJAA COc1ccc(-c2noc([C@H](NC(=O)c3ccc(Br)cc3)C(C)C)n2)cc1 252507406 WKLKQYZGSKHHCY-QGZVFWFLSA-N 430.302 4.635 0 50 IJAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3ncccc3c1)c1cn(C(C)C)c3cccc(c13)N2 263586464 URUFYINOAITKGG-DEOSSOPVSA-N 436.515 4.971 0 50 IJAA biogenic CCC[C@H](NC(=O)NCCCC(=O)N1CCc2sccc2C1)c1ccc(F)cc1F 1875257219 KINRBIACHNZZSF-IBGZPJMESA-N 435.540 4.532 0 50 IJAA CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc(C)c1C 622641 NHGOFNHGQDFEKK-UHFFFAOYSA-N 426.332 4.630 0 50 IJAA CCOC(=O)c1c(C)c(C(=O)c2ccccc2)c(OC)c(C(=O)c2ccccc2)c1OC 638402 HHWDBTPWCLMTSQ-UHFFFAOYSA-N 432.472 4.651 0 50 IJAA O=C(O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 650640 TXLXMWRATBPQPU-UHFFFAOYSA-N 427.485 4.727 0 50 IJAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(NS(C)(=O)=O)cc1 1088930 KCIJVZDZECUOJA-VGSWGCGISA-N 435.549 4.650 0 50 IJAA C[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccccc1)S(C)(=O)=O 1150886 XGBBXCOWJXDVCA-GOSISDBHSA-N 440.590 4.772 0 50 IJAA COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)cc4)cc3n2)cc1Cl 1167603 DVZLTRHZQLKSKI-UHFFFAOYSA-N 436.899 4.717 0 50 IJAA Cc1cc(C)c(OCC(=O)Nc2ccc(I)cc2C)c(Cl)c1 1185637 JXXYZBSDDFXUFQ-UHFFFAOYSA-N 429.685 4.887 0 50 IJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1 1200099 BJCSQLGXBMSTPE-OAQYLSRUSA-N 435.501 4.732 0 50 IJAA Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccccc2Cl)o1 2796519 NNNCMMPIFXZRET-UHFFFAOYSA-N 441.837 4.856 0 50 IJAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1CC 3000034 UWSCVWQEPQAQJU-FQEVSTJZSA-N 437.492 4.664 0 50 IJAA CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1 6359675 KTTFMZVIIRHKMK-LDADJPATSA-N 446.359 4.851 0 50 IJAA CC(C)c1ccc(CN2CCC[C@@]3(CCN(C(=O)c4cc(C(F)(F)F)n[nH]4)C3)C2)cc1 12433558 VTQUWPHCXJAEEY-JOCHJYFZSA-N 434.506 4.680 0 50 IJAA CN(Cc1nc2ccccc2[nH]1)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 20149264 BPJLCOUSJPZBDA-LJQANCHMSA-N 430.518 4.968 0 50 IJAA O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC1 238881683 AYFACTFMGWILBI-HDJSIYSDSA-N 431.323 4.543 0 50 IJAA NC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCCCCCCC2 239025591 BVGGTJJWFYUXAB-ILRDRHFLSA-N 446.613 4.752 0 50 IJAA Cc1nn(C)c(Cl)c1Cc1noc(/C=C/c2ccc(Oc3cccnc3)c(F)c2)n1 2325749855 YMIPZVHDDMWWFX-SOFGYWHQSA-N 425.851 4.853 0 50 IJAA O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 866910 QWEBPXLVJBQLNB-PWSUYJOCSA-N 430.839 4.781 0 50 IJAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)Nc1ccccc1 916181 MODMTJZRCKDPMH-UHFFFAOYSA-N 430.533 4.636 0 50 IJAA COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(Oc3ccccc3)c2)cc1 1189248 HRMPSTLMLQTUFW-DEOSSOPVSA-N 444.487 4.859 0 50 IJAA CCOc1ccc(-c2c(C)sc3ncn(CC(=O)OC4CCCCC4)c(=O)c23)cc1 1892827 KRNAIDZINQHTSR-UHFFFAOYSA-N 426.538 4.708 0 50 IJAA CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1 9329968 ASBUQGOTQUYTDQ-UHFFFAOYSA-N 440.308 4.771 0 50 IJAA COC(=O)c1sc2nc(CN3CCC[C@H](C)C3)ccc2c1NC(=O)c1cccs1 11786751 ZPRSONQCEZFZED-ZDUSSCGKSA-N 429.567 4.629 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccc(N(C)C)cc2)CC1 11937545 AFXKUTDIFTWSSB-HHHXNRCGSA-N 449.639 4.594 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)CCc1cccnc1)C2 11982949 VVTLOINDJCVDEU-LJQANCHMSA-N 429.545 4.719 0 50 IJAA CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 14965556 NNQNBFQBIYXJLR-SANMLTNESA-N 440.547 4.788 0 50 IJAA Cc1nc(C(=O)NCCCOc2ccc(CN3CC=C(c4ccccc4)CC3)cc2)cs1 14989432 UYSIDKPTEXMQNV-UHFFFAOYSA-N 447.604 4.940 0 50 IJAA C[C@H](COc1ccccc1)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 15061581 SRNJGFPPQOPKJK-JOCHJYFZSA-N 446.595 4.949 0 50 IJAA CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 19633475 QRXSSFNOQMLFRS-UHFFFAOYSA-N 441.424 4.797 0 50 IJAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nccs1 39353483 WHKBHQYACSQPQG-CTNGQTDRSA-N 439.606 4.894 0 50 IJAA CS(=O)(=O)N1C=C[C@H]2[C@H](C=C1)[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21 104152142 JCJLLGZXKLBHJZ-FWEHEUNISA-N 441.552 4.753 0 50 IJAA O=C(O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)Nc1ccc(F)cc1 239174625 QIFMAUWREVQIHK-QHAWAJNXSA-N 440.858 4.680 0 50 IJAA CCCN(CCC)C(=O)c1cccc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)c1 728462840 UHRIGHQGSIOGCU-ZCYQVOJMSA-N 433.596 4.705 0 50 IJAA C[C@@H](NC(=O)c1cc2cc(Br)sc2[nH]1)c1cccc(N2CCCC2=O)c1 1442115697 IXCPWECHYYUBAJ-LLVKDONJSA-N 432.343 4.610 0 50 IJAA COC(=O)c1ccc2nc(N3CCC[C@H]3c3ccc(Br)cc3OC)oc2c1 1875308124 ZMIOVYLGFWRUST-INIZCTEOSA-N 431.286 4.727 0 50 IJAA Cc1ccc(CN(C)C2CCN(c3cc(C)nc(C(C)C)n3)CC2)c(-c2ccnn2C)c1 2325704218 XLDCNIGLLNHZJV-UHFFFAOYSA-N 432.616 4.718 0 50 IJAA C[C@H](OC(=O)c1ccc2c(c1O)OC(C)(C)C2)C(=O)N[C@@H](C)c1cccc2ccccc12 2325860673 PJXFONLQUWCYIK-HOTGVXAUSA-N 433.504 4.682 0 50 IJAA Cc1ccc(CNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 670002 QBOBSGMXTXWESM-UHFFFAOYSA-N 436.577 4.508 0 50 IJAA Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 1151693 GASAMLUHWCNXRV-UHFFFAOYSA-N 438.952 4.750 0 50 IJAA CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 2334050 MCLAELGHWBQMLW-GOSISDBHSA-N 443.883 4.755 0 50 IJAA O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCc1ccccc1 2798856 VPPCEWSAKMBYIQ-UHFFFAOYSA-N 435.446 4.753 0 50 IJAA CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cccc(I)c1 2827746 SDKZDUMFQMXXLI-GFCCVEGCSA-N 438.334 4.932 0 50 IJAA CCCNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2Cc1ccccc1 14749856 UCFXMKJWOLTWTK-UHFFFAOYSA-N 432.480 4.538 0 50 IJAA CCO[P@@](=O)(/C(=C(/NC(=O)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1 19908263 XNZWRPASZQULOA-QOCKYVPWSA-N 435.416 4.510 0 50 IJAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NC3CCC3)cnc2n1CC(C)C 20534271 JHMKOKTXIHQJFC-UHFFFAOYSA-N 434.540 4.625 0 50 IJAA CC(C)n1ncc2c(C(=O)NCc3nc4ccc(F)cc4n3C)cc(-c3cccs3)nc21 225584193 LCUNIINDMCCPMQ-UHFFFAOYSA-N 448.527 4.697 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]2C1 239358378 NEDSRNYMOAIJTG-XYPHTWIQSA-N 430.426 4.883 0 50 IJAA COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(Cl)c1O 1161434 CHZXLPAMVMUHCW-PXNMLYILSA-N 438.288 4.627 0 50 IJAA COc1cccc(C[C@]2(CCC(=O)NC(c3ccccc3)c3ccccc3)CCC(=O)N2)c1 11880416 HJJQQABALSWFNN-NDEPHWFRSA-N 442.559 4.573 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)(Cc2ccc3ccccc3c2)N1 11910336 KEGDKHMCCJZPNC-UFHPHHKVSA-N 444.550 4.967 0 50 IJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1 12055705 NMEMFWQLPFYEGG-IBGZPJMESA-N 433.483 4.849 0 50 IJAA Cn1c(SC[C@H]2CCCO2)nnc1C1CCN(C/C(Cl)=C/c2ccccc2)CC1 14980629 BISQGTOCBWDVHM-GRTQGXPSSA-N 433.021 4.546 0 50 IJAA O=C(c1cc2ccccc2[nH]1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 15062270 SASCWMVJNOPLAD-HSZRJFAPSA-N 449.570 4.840 0 50 IJAA CC[C@@H](NC(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18181240 DMFZBFSDPYBGJX-JQVVWYNYSA-N 437.584 4.926 0 50 IJAA CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 19633456 SQQZKDOINFYNSD-UHFFFAOYSA-N 441.424 4.797 0 50 IJAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C1=O 137798435 UZHWSKWLWRXIMO-FDFHNCONSA-N 436.870 4.839 0 50 IJAA O=C(CCn1cnc2ccccc2c1=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 170619260 MXUOGAAPIQLIPV-HXUWFJFHSA-N 429.442 4.559 0 50 IJAA Cc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1S(=O)(=O)Nc1ccc(F)cc1 170642714 LSOYBZUYJLSSFV-UHFFFAOYSA-N 435.480 4.735 0 50 IJAA Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N1CCC[C@H](C(F)(F)F)C1 225505973 ZFOJBYVOLWAQKO-HNNXBMFYSA-N 433.396 4.851 0 50 IJAA CCCCCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 230136270 MQGRWPHCKCMKFT-JJEOQYAHSA-N 444.553 4.558 0 50 IJAA CCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@]12C 253595724 HVUYZRAQHFYMES-ZDKYERLUSA-N 446.584 4.603 0 50 IJAA COc1cc(/C=C/C(=O)O)cc(Br)c1OCCOc1ccccc1Cl 1848442471 VXPXDPKNXQXVFF-VOTSOKGWSA-N 427.678 4.667 0 50 IJAA CC1(C)CCCO[C@@H]1CCNc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCCSC1 1875350467 OIIAOGNLUPMELQ-MAUKXSAKSA-N 447.066 4.521 0 50 IJAA Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 677112 QCUQJIIISCECHE-UHFFFAOYSA-N 438.549 4.739 0 50 IJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 837099 ARWSYFVGOOXPJO-UJKMTWAASA-N 430.301 4.846 0 50 IJAA biogenic O=C(Cn1cnc2scc(-c3ccc4ccccc4c3)c2c1=O)NCc1ccccc1 936980 PMQKQNCVLKSHCG-UHFFFAOYSA-N 425.513 4.595 0 50 IJAA Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)n2)c1 8426555 IPTOQFNKYVTZOB-UHFFFAOYSA-N 444.607 4.617 0 50 IJAA CCc1n[nH]c(C(=O)N2CCC[C@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)c1C 11935334 JYRZHIDBJNNNGM-IBGZPJMESA-N 434.515 4.578 0 50 IJAA CCn1nc(C)cc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 12590649 AEEVWTOOJLACAQ-INIZCTEOSA-N 436.478 4.501 0 50 IJAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3csc(C(C)=O)c3)C2)cc(OC)c1 14976086 IKPUNUXUXKUODR-KRWDZBQOSA-N 430.570 4.599 0 50 IJAA O=C(NCCc1csc(-c2ccccc2)n1)c1cnn(-c2ccccc2)c1C(F)(F)F 497353409 HSMQTGSKTFVRTF-UHFFFAOYSA-N 442.466 4.987 0 50 IJAA COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C(\C)c3ccccc3)ccc2C)cc1 1463662284 ADVUKQIKLDHYMX-OBGWFSINSA-N 436.533 4.846 0 50 IJAA Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cc2ccccc2o1 1122677 ZYCJARVSLYQTCG-UHFFFAOYSA-N 428.311 4.966 0 50 IJAA COc1cc2ccccc2cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2401762 URZJDQSFWAWGFJ-UHFFFAOYSA-N 430.426 4.956 0 50 IJAA C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 2828245 YPNQCQDVRVWHOV-LSDHQDQOSA-N 431.624 4.768 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1 2868731 XLOVRQPHHRFTIW-UHFFFAOYSA-N 434.517 4.765 0 50 IJAA COC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)N[C@@H](C)c2ccccc2)c1C 2881002 WPCOCMQWMQKRCK-AWEZNQCLSA-N 440.496 4.726 0 50 IJAA COc1ccc(N2C(=O)CCS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 8597531 NTVTZBODSPKUIH-RUZDIDTESA-N 448.519 4.704 0 50 IJAA O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)NC[C@@H]1CCCN2CCCC[C@H]12 12057049 MMLYJBALAYOSAR-BJKOFHAPSA-N 444.579 4.717 0 50 IJAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C2CCN(Cc3cccnc3)CC2)C1 12318498 ZUQANIHSSNKGHM-MUUNZHRXSA-N 449.639 4.714 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2C(N)=O)C1 13321885 NMEJJYUVQWCWNA-CQSZACIVSA-N 442.544 4.834 0 50 IJAA CC1(C)C[C@@H](NCc2cc3ccc(F)cc3n(CCSc3ccccc3)c2=O)CCO1 14987839 CPDVWKUZAOMSSF-NRFANRHFSA-N 440.584 4.980 0 50 IJAA c1ccc(CCc2nnc3n2CCN(Cc2ccc(OCc4ccccc4)cc2)CC3)cc1 20136998 NJYBKBGTPRHPKK-UHFFFAOYSA-N 438.575 4.701 0 50 IJAA O=S(=O)(c1ccc(NC(=S)Nc2ccccc2Cl)cc1)N1CCc2ccccc21 20533721 IQGYUOWFGJNMRE-UHFFFAOYSA-N 443.981 4.900 0 50 IJAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cccc(C)c4C)CC3)nc(C)n2)cc1 21795356 ZFHIEXBUXJROGM-UHFFFAOYSA-N 430.556 4.808 0 50 IJAA COc1ccc2c(c1)C1=C([C@H](c3ccc(C)cc3)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=N1 25783850 ZYXIFFHDPZZVEO-RPBOFIJWSA-N 440.478 4.947 0 50 IJAA CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](F)[C@@H]1/C=C/[C@H](O)C1Cc2ccccc2C1 27638734 NHXJEEIAJJWMNC-IHMKMYTQSA-N 444.587 4.722 0 50 IJAA in-vitro CCSc1ncc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 55088370 KOIUUBRFFPJUOB-NRFANRHFSA-N 449.580 4.769 0 50 IJAA C[C@@H](CCC(=O)NC1CC1)[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 206109300 DYVCWIDNNCVUOG-QBIAZFGRSA-N 431.661 4.672 0 50 IJAA 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[C@H](N)[C@]23C)O[C@]12CC[C@@H](C)CO2 257348773 IRWYOEWZLBXEDZ-HTFJXCQFSA-N 431.661 4.731 0 50 IJAA CCc1cccc(NC(=O)CNC(=O)c2oc3ccc(Br)cc3c2CC)c1 1875334024 VHOLHVPZNOZLQU-UHFFFAOYSA-N 429.314 4.689 0 50 IJAA COc1ccc2nc(Sc3cc(Oc4ccc5c(C)cc(=O)oc5c4)ncn3)[nH]c2c1 2325893745 YNFANYFMYHDXGP-UHFFFAOYSA-N 432.461 4.720 0 50 IJAA Cc1c(Cc2ccccc2)sc(NC(=O)c2ccccc2Br)c1C(N)=O 670462 IVMLQOGYAMWTLV-UHFFFAOYSA-N 429.339 4.761 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Br)c3)cc2)cc1 1049366 SSTVCLCIAVTJRC-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1 1109797 XKCHGWIWSSJSFU-UHFFFAOYSA-N 439.562 4.753 0 50 IJAA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 1177068 NNXYUVUWRQYPFE-UHFFFAOYSA-N 441.516 4.910 0 50 IJAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1 2336133 XLGYKUUCBQYMFC-UHFFFAOYSA-N 430.580 4.520 0 50 IJAA COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 2848081 YRUBPPGJGYDNTR-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA CCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)cc1OC 4113719 YIJPKUFCQCDLMX-QFIPXVFZSA-N 430.545 4.768 0 50 IJAA O=C(O)C[C@H](Cc1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 9144708 VKZIDSDAWRSUGE-LBPRGKRZSA-N 430.220 4.740 0 50 IJAA CCC(CC)CN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3cc(C)cc(C)c3)n2CC1 11881404 XZVRFPMYPWSWQQ-HSZRJFAPSA-N 439.648 4.706 0 50 IJAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1ccccc1Cl 11913404 VEYGAXLCRWMFKD-UHFFFAOYSA-N 443.956 4.975 0 50 IJAA COc1ccc(CN(C)C[C@H]2CCCN(CCc3ccccc3C)C2)cc1Cn1cccn1 12200587 HMQFWKXMZNNIAV-RUZDIDTESA-N 446.639 4.635 0 50 IJAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N(C)Cc3ccco3)cc(NC(C)=O)c21 12243409 JDXXUVFPHAAISO-UHFFFAOYSA-N 434.471 4.686 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)CCc2c(C)noc2C)CC1 12597827 YSCGUMKZYXPBJX-UHFFFAOYSA-N 441.616 4.629 0 50 IJAA O=C(Nc1nc(-c2ccccc2)cs1)c1cc2cc(Br)ccc2oc1=O 13552636 DCNHIDDZNKXHGH-UHFFFAOYSA-N 427.279 4.931 0 50 IJAA CCCCN(C(=O)c1cc(C2CC2)nc2onc(C)c12)c1nc(C)c(C(=O)OCC)s1 13642186 BSTUKLZJEFNYBG-UHFFFAOYSA-N 442.541 4.797 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2cccn2-c2nccs2)C1)NCc1ccccc1Cl 14948381 LFJBQVZQGLGIBI-GOSISDBHSA-N 443.016 4.896 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@H](OCc2cccnc2)C1 19223088 DRUYIXXZSAQABU-KRWDZBQOSA-N 441.915 4.608 0 50 IJAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc(C)n2)cc1 21795300 HSLHFZMKLISNGE-UHFFFAOYSA-N 436.947 4.845 0 50 IJAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(OC)c1O 263586673 WUDVBKNKJGZIAS-SFHVURJKSA-N 428.488 4.887 0 50 IJAA biogenic O=C(NC1CCCCC1)[C@@H](c1cccnc1)N(Cc1ccccc1)C(=O)c1ccccc1 1875362427 DWKHUPTVBYKKBC-RUZDIDTESA-N 427.548 4.914 0 50 IJAA O=C1NCc2cccc(NC(=O)c3cc(-c4ccc(OC(F)F)cc4)nc4ccccc34)c21 2325899035 KKZCDKNQUBXWAK-UHFFFAOYSA-N 445.425 4.999 0 50 IJAA Cc1ccccc1-c1cc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c2ccccc2n1 654036 QPYMSMPHYHPJJW-JOCHJYFZSA-N 431.389 4.631 0 50 IJAA O=C(CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1)N(c1ccccc1)c1ccccc1 1121880 VSALHMVRIOGQOH-UHFFFAOYSA-N 429.501 4.600 0 50 IJAA CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Cl 1136882 NKUYOIPRSNMWJB-UHFFFAOYSA-N 428.838 4.846 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@H](CC)C2 1160208 DOPYXECCSWZJCT-ZDUSSCGKSA-N 447.553 4.718 0 50 IJAA COc1ccc(C(=O)Cn2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)oc2=O)cc1 1432332 AUOVBYGSUACWHA-UHFFFAOYSA-N 445.471 4.684 0 50 IJAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl 16790684 VAMSKRBBMAUQEJ-OAHLLOKOSA-N 440.824 4.765 0 50 IJAA Cc1cc(O[C@@H](C)c2ccccc2)ccc1NS(=O)(=O)c1ccc(C(=O)N(C)C)cc1 442340053 IFSOZRKMLSPEHY-SFHVURJKSA-N 438.549 4.638 0 50 IJAA CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2C1CC1)[C@H](O)c1ccc(C(F)(F)F)cc1 1875259717 FRPOAUHHKRYWTG-WIYYLYMNSA-N 431.458 4.940 0 50 IJAA Cn1c(=O)ccc2ccc(NC(=O)N[C@@H]3c4cc(Br)ccc4CC3(C)C)cc21 1875341437 SXUMEOLKTMFSGA-HXUWFJFHSA-N 440.341 4.746 0 50 IJAA CCOc1ccccc1N1C[C@@H](c2nc(CCC(C)C)nn2-c2ccc(F)cc2)CC1=O 1875348234 JZTZLACKWZTILQ-SFHVURJKSA-N 436.531 4.914 0 50 IJAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1cccs1 885337 BLPQKYAMOKTJPZ-UHFFFAOYSA-N 435.496 4.731 0 50 IJAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 1159894 RAMQVPBGIJUGJB-QGZVFWFLSA-N 445.342 4.925 0 50 IJAA S=C(NCc1ccc(Cl)cc1)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1 2851780 YEXQNXPMZDORDB-UHFFFAOYSA-N 426.760 4.773 0 50 IJAA Cc1ccc(C)c(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 3101075 HFTSTUGIDVTFQK-UHFFFAOYSA-N 444.461 4.831 0 50 IJAA CC(C)Oc1ccc(CNC[C@@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1 5230899 NRARPXMUASFVEM-RPLLCQBOSA-N 425.613 4.990 0 50 IJAA CC(C)=CCC/C(C)=C/CN1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)N(C)C 12151025 NSPPNRHZPGBXKB-AYERGUCESA-N 426.630 4.879 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccccc2-n2cccn2)CC1 12454496 HLRTZLVHOOBETQ-UHFFFAOYSA-N 445.563 4.681 0 50 IJAA Cn1ncc(Cl)c1[C@@H]1CCCCCN1C(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12 19288576 ZTVSYYFOJXBPMX-INIZCTEOSA-N 448.905 4.689 0 50 IJAA CCOc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC)cc1 19643636 LTRYQKWLOLSNQI-DLBZAZTESA-N 445.537 4.738 0 50 IJAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCC(OCc2cccnc2)CC1 67674186 JUPUWRKENFSPNC-UHFFFAOYSA-N 427.504 4.635 0 50 IJAA COc1ccc(NC2(C(=O)N3C[C@H]4CCC[C@](O)(c5ccccc5)[C@H]4C3)CCCC2)cc1 1704302572 PSICGJHVSXVQSE-MHLNXUHPSA-N 434.580 4.566 0 50 IJAA COc1ccccc1-c1nn(-c2ccccc2)cc1CN1CC[C@@](CO)(c2ccccc2)C1 1875260806 MQRSIPNPTCJSFQ-MUUNZHRXSA-N 439.559 4.684 0 50 IJAA CN(C)CCC(=O)Nc1ccc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)cc1 1875329156 HPPRKHBBEFHIBD-UHFFFAOYSA-N 428.945 4.606 0 50 IJAA COc1ccc(Nc2nnc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 1183837 YQOMAMLHGGLVMA-UHFFFAOYSA-N 430.283 4.826 0 50 IJAA COc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)N4c5ccccc5C[C@@H]4C)c3N2)cc1 2807490 YBQJYUOUXMXGEI-JBYOLUDKSA-N 438.478 4.846 0 50 IJAA COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2ccc(OC)cc2)c1 12157520 ICSCAILUDYNPHJ-VZOQVYJPSA-N 446.547 4.746 0 50 IJAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2c1 13321313 XFFFSYJYUYSYAE-UHFFFAOYSA-N 442.544 4.897 0 50 IJAA Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 33814642 SDLLYTRBUXKMAV-GOSISDBHSA-N 429.636 4.848 0 50 IJAA CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 55554243 LSRSZZPQEAIART-UHFFFAOYSA-N 445.032 4.521 0 50 IJAA COc1ccc(-c2cn3c(n2)c(C2=NCCCCC2)c(O)n3-c2ccccc2)cc1OC 100726245 CJLXXMCKWBVFGJ-UHFFFAOYSA-N 430.508 4.878 0 50 IJAA COc1cccc(CN2CC[C@@H](N(C)[C@H](C)c3cc(-c4ccccc4)[nH]n3)CCC2=O)c1 104846236 DRFLMNULGKRQTG-KNQAVFIVSA-N 432.568 4.659 0 50 IJAA O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1ccc2nc(-c3ccccc3)oc2c1 474778807 BUNPCNBOPHVYLH-OAQYLSRUSA-N 427.460 4.865 0 50 IJAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2c1 753177104 KOJYNLXXKSEKBE-GOSISDBHSA-N 449.576 4.833 0 50 IJAA Cc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl 1772629249 XMSLRELXMCKGCB-XMMPIXPASA-N 438.861 4.740 0 50 IJAA Cc1cc(C)n(-c2nc(N(c3ccccc3)c3ccccc3)nc(-n3nc(C)cc3C)n2)n1 788028 NXFVZVNBDJQOMR-UHFFFAOYSA-N 436.523 4.946 0 50 IJAA COc1ccc(C(C)=O)cc1CSc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 1027227 ZDHQMBHWQJNYFD-HSZRJFAPSA-N 445.544 4.853 0 50 IJAA CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)nc21 1066479 LPDNPPFATBRTMS-UHFFFAOYSA-N 434.550 4.901 0 50 IJAA COc1ccccc1OCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1 1125364 UVCAYFXBIWZDNH-UHFFFAOYSA-N 449.507 4.969 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br 1169177 QASHNWVAERUPJW-UHFFFAOYSA-N 434.142 4.891 0 50 IJAA ClC(Cl)(Cl)c1nc(-c2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1 2525149 BFQFFNWLTHFJOZ-UHFFFAOYSA-N 435.909 4.921 0 50 IJAA in-vitro COc1cc2c(cc1NC(=O)CCCN1C(=O)c3ccccc3C1=O)oc1ccccc12 2849847 NQRCSPDVWMRCFO-UHFFFAOYSA-N 428.444 4.610 0 50 IJAA O=C(Nc1ccccc1)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)sc2c1CCC2 17102381 CNINJAOIYFFPCM-IXZBZBRVSA-N 438.549 4.565 0 50 IJAA O=C(CCn1ccc(C(=O)Nc2ccc(F)c(Cl)c2)n1)Nc1ccc(F)c(Cl)c1 20617260 LAKFHURWHADJJK-UHFFFAOYSA-N 439.249 4.749 0 50 IJAA CC(C)c1ccc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1 169760258 CJSXXXIWPJDNEU-UHFFFAOYSA-N 440.547 4.799 0 50 IJAA CC(C)(C)Cc1noc2ncc(C(=O)N3CCc4nc[nH]c4[C@@H]3c3ccc(Cl)cc3)cc12 1875347856 YBHLLHDCBAYBOW-NRFANRHFSA-N 449.942 4.976 0 50 IJAA COc1ccc(NC2=C[C@@H](c3ccc(OC)c(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1 662767 WJZOKOUQLAGZTP-QHCPKHFHSA-N 446.503 4.805 0 50 IJAA C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Sc1ccccc1 1120562 IGJRFUQQQVPRIS-OAHLLOKOSA-N 446.981 4.797 0 50 IJAA COc1ccc([C@@H](C)NC(=O)C2CCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)cc1 12040676 HPTRAYSVNXFFNO-GOSISDBHSA-N 432.568 4.657 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(Cl)cc3)CC2)c1 12387067 BMILDGITLLJQAF-UHFFFAOYSA-N 428.960 4.628 0 50 IJAA Cc1ccc(Cl)c(NC(=S)NCCN2CCN(c3ccc(Cl)cc3C)CC2)c1 55545146 ANFHFMVLEZDVPP-UHFFFAOYSA-N 437.440 4.719 0 50 IJAA CCC[C@]1(O)C[C@H](c2cc(OC)ccc2OC)N[C@H](c2cc(OC)ccc2OC)[C@H]1C 245295481 GIMAZQRNBHQQHN-LOBSNCSYSA-N 429.557 4.664 0 50 IJAA C=CC(=O)NCc1ccc(C(=O)NC2(c3noc(C4CCCC4)n3)CCCCCC2)cc1 747023008 HONSLOBHUVVFAI-UHFFFAOYSA-N 436.556 4.509 0 50 IJAA COCc1cc(C)nc2sc(-c3nc(-c4ccc(Br)cc4)no3)c(N)c12 1848444007 BTHPXHJFQIMZNJ-UHFFFAOYSA-N 431.315 4.813 0 50 IJAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3ccn(C(C)C)c3)nc2-c2ccc(OC)cc2)o1 1857526438 GPRQDOWQIRHCIH-UHFFFAOYSA-N 435.480 4.607 0 50 IJAA COc1ccc(Br)cc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1 1857530788 KQIOCAMYQAWLLT-UHFFFAOYSA-N 437.297 4.503 0 50 IJAA CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(Nc2nccs2)c1 2325840330 YAXUBHSGIMLOLB-UHFFFAOYSA-N 435.336 4.904 0 50 IJAA Cc1c(Cl)cccc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccccc1 1157195 JNRFQOBQNZDTRO-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1ccc(-c2oc(=O)n(Cc3ccc4c(c3)OCO4)c2-c2ccc(OC)cc2)cc1 1426943 BKQXPZQGCOMNCY-UHFFFAOYSA-N 431.444 4.570 0 50 IJAA CCCOc1c(Br)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OC 2081673 SJKCQNQPZWNWCQ-SXGWCWSVSA-N 434.261 4.730 0 50 IJAA CCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)CNC(=O)c1ccccc1)CCC3 2139112 PSBRYQKGJZODSJ-UHFFFAOYSA-N 447.531 4.740 0 50 IJAA biogenic CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1cc2cccc(OC)c2o1 2859461 OEPVUUSVYXPUGZ-GOEBONIOSA-N 428.558 4.507 0 50 IJAA CC(C)COc1ccc(-c2nc3s/c(=C\c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc1 2975909 NFVGNRAKZCLMQI-STZFKDTASA-N 433.577 4.698 0 50 IJAA CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC)cc2)C(=O)OCc2ccco2)cc1 8687552 JMMUTGXDYHSTBB-ULJHMMPZSA-N 449.503 4.981 0 50 IJAA Cc1c(C(=O)N[C@H](C)c2nccs2)sc2ncnc(NCc3ccccc3F)c12 11788602 JBXLLPSSLZGLLC-GFCCVEGCSA-N 427.530 4.698 0 50 IJAA Cc1ccccc1-c1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCCn2ccnc2)cc1 11789595 MVKZWYOVAKQKMG-SANMLTNESA-N 442.607 4.667 0 50 IJAA COc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19638351 UYKPHAGTWYTKIT-IAGOWNOFSA-N 443.521 4.594 0 50 IJAA O=C(Cc1ccc(-c2ccccc2)cc1)N1CCOC[C@H]1c1nc(-c2ccccc2)no1 225716064 XBTPPIGTOYUIHT-QHCPKHFHSA-N 425.488 4.546 0 50 IJAA C[C@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@H]2CCCO2)CCC12CCOCC2 461252064 ZAZUPQBJJONNHH-TZIWHRDSSA-N 432.568 4.673 0 50 IJAA CC(=O)c1cccc(NS(=O)(=O)c2cnc(-c3ccc(Br)cc3)s2)c1 2325879725 FKEYPMMSYBNKJM-UHFFFAOYSA-N 437.340 4.576 0 50 IJAA Cc1ccc(O)c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)c1 673985 UEJMYYPUMYVQFN-KDOFPFPSSA-N 434.393 4.949 0 50 IJAA CCOc1ccc(NC(=O)COc2ccc3oc(-c4ccc(OC)cc4)cc(=O)c3c2)cc1 791323 CAIXTFBRMUIVKV-UHFFFAOYSA-N 445.471 4.885 0 50 IJAA biogenic COC(=O)Cc1c(C)c2cc(Cl)c(OCc3c(F)cccc3Cl)cc2oc1=O 2397490 QQZPLIAZMMJAJN-UHFFFAOYSA-N 425.239 4.842 0 50 IJAA CCCCOC(=O)c1ccc(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccc(C)cc2)cc1 2688770 HJBFIXVDUOIALV-QHCPKHFHSA-N 434.492 4.596 0 50 IJAA COc1cccc2c1OCCCN([C@@H]1CCC(=O)N(Cc3cccc(Cl)c3)CC1)C2 12205387 GADKITIIJPGFEZ-OAQYLSRUSA-N 428.960 4.514 0 50 IJAA COc1cccc([C@@H]2CCCCN2Cc2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)c1 12316241 JCUJBJXDISROBC-NRFANRHFSA-N 437.540 4.838 0 50 IJAA COc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)c2ccccc2n1 12319745 WUHOKDMKBZCLGA-AREMUKBSSA-N 434.499 4.908 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2ccc(F)cc2)C3)s1 14959082 NHEUSUUYMWQDLX-GOSISDBHSA-N 427.472 4.558 0 50 IJAA O=C(NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)c1ccc(C(F)(F)F)cc1 14995666 VRANFIMJDBZNAB-KRWDZBQOSA-N 433.817 4.549 0 50 IJAA OCC[C@@H]1CN(CC(c2ccccc2)c2ccccc2)CCN1CCCc1ccccc1 20997773 RCMFQYKOOWFHDV-MUUNZHRXSA-N 428.620 4.820 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3c(F)cccc3F)C2)cc1Cl 39537990 WVUUMAOBKFCRIH-CQSZACIVSA-N 436.886 4.898 0 50 IJAA COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c(OC)c1OC 42453729 AADSFMLOWRTXDT-HNNXBMFYSA-N 443.494 4.760 0 50 IJAA Cc1cccc(N2CCN(C[C@H](O)CO[C@@H](c3ccccc3)c3ccccc3C)C[C@H]2C)c1 239297191 DSZYVPQRNAHHSZ-QXGAZULMSA-N 444.619 4.981 0 50 IJAA O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)on1 798126721 CYKUVJIBRWSMLB-UHFFFAOYSA-N 441.443 4.617 0 50 IJAA Cc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)cc2)n1 825148990 WPOHCFAKNDKDAS-UHFFFAOYSA-N 427.552 4.623 0 50 IJAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCc2cccc3[nH]ccc23)cc1 1857526420 GCGSRVKDJSOTDJ-UHFFFAOYSA-N 442.471 4.710 0 50 IJAA C[C@@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1nc(C2CCCC2)no1 2325737875 UTJZCUBPQWCVSY-CYBMUJFWSA-N 425.510 4.718 0 50 IJAA Cc1cc(C(=O)NCc2ccccc2NS(=O)(=O)c2ccccc2)c2c(c1)[C@H](C)CCN2 2325842046 NBJFUMFAWMMFCO-GOSISDBHSA-N 449.576 4.645 0 50 IJAA CCOc1ccc([C@H]2C(C(=O)OC)=C(Nc3ccc(C)cc3)C=C(C)[C@H]2C(=O)OC)cc1 1019508 WGCMAJCJJWEHFZ-DHIUTWEWSA-N 435.520 4.766 0 50 IJAA Cc1nn(Cc2ccc(-c3nc4c5ccccc5ncn4n3)cc2)c(C)c1Br 2805573 RUZXIIWZSJGZFE-UHFFFAOYSA-N 433.313 4.569 0 50 IJAA C[C@@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 2859527 FANZPRFWQZKWQE-SNVBAGLBSA-N 427.382 4.967 0 50 IJAA O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(c2ccccn2)CC1 4258053 GIAZQHAECZWGPF-UHFFFAOYSA-N 442.346 4.930 0 50 IJAA Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2ccc(Br)cc2)cc1 6431392 IPVHRQPGBHUFPH-DEDYPNTBSA-N 436.309 4.562 0 50 IJAA CSc1ccc(C[C@]2(CCC(=O)N3CC[C@H](c4ccc(F)cc4)C3)CCC(=O)N2)cc1 11783490 YDONSPGXORCKAN-NBGIEHNGSA-N 440.584 4.535 0 50 IJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4ccc(OC)c(OC)c4OC)C3)ccc2c1 11840880 PGRPDNSNTAKYPH-OAQYLSRUSA-N 449.547 4.969 0 50 IJAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCC[C@@H]1CCc1ccccn1 12319150 YNVTUWZOMPRCEM-XMMPIXPASA-N 446.595 4.977 0 50 IJAA CC(=O)c1cc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)cs1 12706858 PYKQBEAVHXRMMZ-QHCPKHFHSA-N 444.616 4.983 0 50 IJAA COCc1ccc(C(=O)NCc2nc(-c3ccccc3NC(=O)c3ccccc3)oc2C)o1 14978113 VOWNROUPONPHKS-UHFFFAOYSA-N 445.475 4.572 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN([C@H](C)Cc2ccccc2F)CC1 15064588 XYPGNHZLJJRGSZ-GOSISDBHSA-N 436.531 4.551 0 50 IJAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(OC)c(OC)c2Cl)CC1 15075396 YLLSCKYZTODXDL-UHFFFAOYSA-N 431.960 4.745 0 50 IJAA CC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cccc4ccccc34)n2)ccc1C 16661349 JWBQZIOYWOMXIZ-KRWDZBQOSA-N 440.503 4.530 0 50 IJAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 19912349 YAIWFTXZGVTWAS-HNNXBMFYSA-N 434.751 4.547 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 239338744 LDXGQGGKZYDBHG-DFEHZGFQSA-N 443.496 4.501 0 50 IJAA Cc1nc(CCC(=O)Nc2ccc(F)c(CO)c2)oc1-c1ccc(Br)cc1 1875361930 IMSLURPEXIGONG-UHFFFAOYSA-N 433.277 4.615 0 50 IJAA O=C(O)c1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 650671 IILOWMLWNVHPIH-UHFFFAOYSA-N 427.485 4.727 0 50 IJAA COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1OC 995083 XCKMTHCNAKIKHA-UHFFFAOYSA-N 442.471 4.943 0 50 IJAA COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 1088864 GTBDVQWDRLFXAI-UHFFFAOYSA-N 445.544 4.742 0 50 IJAA CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1 1144395 HTVNNBOYHLHIND-UHFFFAOYSA-N 442.338 4.688 0 50 IJAA COc1cc(OC)c(NC(=O)COc2cc(C)c(Br)c(C)c2)cc1Cl 1159929 ZTSLIFQEDJCFBQ-UHFFFAOYSA-N 428.710 4.754 0 50 IJAA COc1ccc(C(=O)N[C@@H](Sc2nc3ccccc3[nH]2)C(Cl)(Cl)Cl)cc1 1252234 GBDBGEGAJNTCNH-HNNXBMFYSA-N 430.744 4.790 0 50 IJAA O[C@@H](CNc1ccc(I)cc1)Cn1c2ccccc2c2ccccc21 2322797 VNRRYUACNGNFLS-KRWDZBQOSA-N 442.300 4.872 0 50 IJAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2sc(C)c(C)c2c1=O 2522445 JVGXXQYSDZOYOW-UHFFFAOYSA-N 441.500 4.844 0 50 IJAA CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 2855549 ZYZSRHKXDVCAMI-UHFFFAOYSA-N 438.549 4.684 0 50 IJAA Cc1ccsc1C(=O)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@@H]1CCCO1 12166763 UEJCBERZFKGMMM-QHCPKHFHSA-N 436.577 4.894 0 50 IJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)Cc1ccccc1F 12373557 UTHPJHWGKYLLID-IBGZPJMESA-N 436.493 4.800 0 50 IJAA CCc1ccccc1N(CC(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 14166289 SBXZMZQXEFZVAE-HXUWFJFHSA-N 436.577 4.630 0 50 IJAA O=C(NC[C@H]1CCCO1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 15769825 MGFKOJWQHKROIX-GFDSCVEPSA-N 442.515 4.545 0 50 IJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(C(=O)c4[nH]c(C)cc4C)C3)cc2)c1 46138872 PERQTNPJTQRQED-NRFANRHFSA-N 431.536 4.798 0 50 IJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)c1C 101479881 UCGINXJBCJVAOB-FTRWYGJKSA-N 432.973 4.676 0 50 IJAA CCN(Cc1nc(O)c2ccccc2n1)C(=O)Nc1ccc(OCc2ccccn2)c(F)c1 472898119 NUQRSAXBLSGLJP-UHFFFAOYSA-N 447.470 4.503 0 50 IJAA C[C@@]12CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)C[C@@H]1C2(Cl)Cl 791183411 NOBTZCUJTUAXOG-HNAYVOBHSA-N 433.364 4.652 0 50 IJAA NC(=O)Nc1ccc(CC(=O)Nc2cc(C(F)(F)F)ccc2NCc2ccccc2)cc1 1875262278 LIQYQHNOVWWNJI-UHFFFAOYSA-N 442.441 4.989 0 50 IJAA CCc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)cc1 796352 ICMMBJWQSRPGCY-UHFFFAOYSA-N 433.512 4.762 0 50 IJAA Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccccc1 1147798 WEALODGOPHGYCV-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 1192087 KLASFXIYWGYPHP-XMMPIXPASA-N 436.533 4.552 0 50 IJAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 3137303 SVCNWRZZXIJCSZ-INIZCTEOSA-N 430.788 4.716 0 50 IJAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 8234223 FWCXELAAYFYCSR-RYKNUXCGSA-N 432.645 4.765 0 50 IJAA in-vitro C[C@@H](c1ccco1)N(C)Cc1cc2cc3c(cc2n(CCN2CCCCC2)c1=O)CCC3 11976562 NJUKUHXQMNEKMG-FQEVSTJZSA-N 433.596 4.762 0 50 IJAA O=C(Nc1cc(C(=O)NCCc2ccco2)c2c(c1)ncn2C1CCCC1)c1ccccc1 12151096 MVWCVJVJBCXLHZ-UHFFFAOYSA-N 442.519 4.969 0 50 IJAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCC[C@H]1CCc1ccccn1 12319152 YNVTUWZOMPRCEM-DEOSSOPVSA-N 446.595 4.977 0 50 IJAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1 15013994 QPQWKFRPOXJQTF-BGYRXZFFSA-N 434.609 4.934 0 50 IJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CSc2ccccc2)CC3)cc1Cl 15066895 QVALSCFPCHBQPF-GOSISDBHSA-N 444.984 4.708 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H]2c2nonc2C)c(F)c1 20543131 VOVPUARMLPJVNM-QFIPXVFZSA-N 433.487 4.716 0 50 IJAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nccs1 39353482 WHKBHQYACSQPQG-TZIWHRDSSA-N 439.606 4.894 0 50 IJAA COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1 44460341 UJIBXDMNCMEJAY-UHFFFAOYSA-N 444.871 4.535 0 50 IJAA in-vivo CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1=O 169756921 KPXKUIWTOPVQQQ-UHFFFAOYSA-N 446.334 4.735 0 50 IJAA CCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc12 238950845 ZYGKAYLZIYAUON-JCNLHEQBSA-N 429.513 4.592 0 50 IJAA O=C(NCCCO[C@@H]1CCCc2ccccc21)c1ccc(-c2noc(C(F)F)n2)cc1 253418714 WZJIXGHTGLGWKT-LJQANCHMSA-N 427.451 4.888 0 50 IJAA C[C@@H](OC(=O)c1ccc2c(c1O)OC(C)(C)C2)C(=O)N[C@H](C)c1cccc2ccccc12 2325860674 PJXFONLQUWCYIK-HZPDHXFCSA-N 433.504 4.682 0 50 IJAA O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 938591 VWACLERIKLHSEI-UHFFFAOYSA-N 446.315 4.742 0 50 IJAA CCc1cccc(C)c1NC(=O)CSc1nnc(CSCc2ccccc2)n1C 1133308 GKGPGKUATDEBNX-UHFFFAOYSA-N 426.611 4.850 0 50 IJAA CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3n2)cc1 1806329 AUJOODSTVONIEW-WQRHYEAKSA-N 446.359 4.851 0 50 IJAA O=C(Nc1c(F)cc(F)cc1Br)c1cc2nccc(-c3cccs3)n2n1 13644566 AWQFYNQISJQCBO-UHFFFAOYSA-N 435.253 4.751 0 50 IJAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN([C@@H]2CCCC(C)(C)C2)CC1 20351944 VRTPILYVJFJNPZ-NOZRDPDXSA-N 436.644 4.784 0 50 IJAA Cc1cc(N2CCN(C/C=C/c3ccccc3)CC2)n2nc(C)c(-c3ccc(F)cc3)c2n1 21798772 OCUFNPCUIZCQRI-RMKNXTFCSA-N 441.554 4.988 0 50 IJAA Cc1cccc(C)c1-n1nnnc1[C@@]1(N2CCN(c3ccccc3)CC2)CCCC[C@@H]1C 55525173 CNKKXHSLIOKGMY-BKMJKUGQSA-N 430.600 4.507 0 50 IJAA O=C(CCNC(=O)c1ccc2ccccc2c1)Nc1cc2ccccc2nc1Br 242292547 YNDLZWKPXNCNMD-UHFFFAOYSA-N 448.320 4.909 0 50 IJAA C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 252477958 YOAXKCCPGHNSNS-TXCZRRACSA-N 426.479 4.713 0 50 IJAA CCn1c(COC(=O)CSc2ncnc3sc(C)c(C)c23)nc2c(F)cccc21 728612698 YCANSHHSROWBIR-UHFFFAOYSA-N 430.530 4.652 0 50 IJAA COc1ccc2nc(NC(=O)NCc3cc(-c4ccc5ccccc5c4)on3)sc2n1 1875353561 YBBSGHOYVYCITN-UHFFFAOYSA-N 431.477 4.830 0 50 IJAA COc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(OC)cc1Cl 1875358069 IGJBQVWNDOZECZ-UHFFFAOYSA-N 430.231 4.830 0 50 IJAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1I 995435 IZMHDPDILQVZFL-UHFFFAOYSA-N 426.685 4.797 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccnc1 2366741 JOHRAESXSLOVMC-UHFFFAOYSA-N 441.866 4.763 0 50 IJAA COc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(C)c(C)c2)cc1 2821644 ZXRKUHZCDQJAEX-DEOSSOPVSA-N 445.515 4.792 0 50 IJAA COc1ccc(CNCc2cccc(Cl)c2)cc1OC[C@H](O)CN1CCCCCCC1 11879275 WYYGNJXRTAGVRD-HSZRJFAPSA-N 447.019 4.644 0 50 IJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN([C@H]2CCSC2)CC1 11881439 XNYMGECCKLJTOT-PZJWPPBQSA-N 432.630 4.788 0 50 IJAA CCN(Cc1ccncc1)C1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1 12158517 QIVWEOIQSDPPQL-UHFFFAOYSA-N 444.579 4.590 0 50 IJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 12383211 RJVQLNZDMQEKTD-CWJGXYIYSA-N 445.518 4.771 0 50 IJAA CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225541305 RXZKGGIVLUFEAW-UHFFFAOYSA-N 443.396 4.520 0 50 IJAA Cc1nc(N2CCC[C@@H](NCC3(c4ccccc4)CCOCC3)CC2)nc2ccc(F)cc12 299793792 HLSOLFAVXQPDHG-HSZRJFAPSA-N 448.586 4.774 0 50 IJAA CCOC(=O)/C=C1/N[C@]2(C)CCCC[C@@H]2[C@]12C=C(C)[C@@H](c1cc(C)ccc1OC)CC2=O 390835474 WQVSDWDDNOWAJV-KGVGYBLNSA-N 437.580 4.992 0 50 IJAA O=C(Cc1ccc(OCc2ccncc2)cc1)NCc1ccc(-n2cnc3ccccc32)cc1 1875349328 UCQJHOUAGUIYJW-UHFFFAOYSA-N 448.526 4.858 0 50 IJAA Fc1ccc(Cn2cc(N=c3[nH]c(C(F)F)nc4ccc(Br)cc34)cn2)cc1 2325862478 VUDVLIGDWJKXCP-UHFFFAOYSA-N 448.246 4.879 0 50 IJAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)c1 1069530 SFJCTUBRPUQOHP-GOSISDBHSA-N 433.504 4.918 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)c1 1180898 LVTPRBLREJBGGZ-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 1218517 WZEBPZYMZLJBQX-UHFFFAOYSA-N 428.897 4.904 0 50 IJAA COc1ccccc1CN(C)N1C(=O)[C@](CCCN(C)C)(c2ccccc2)c2ccccc21 2010219 GSGNIJLOVQBZPK-MUUNZHRXSA-N 443.591 4.717 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(C)cc(C)n1 2670620 KKHCZWRKUPKKFB-UHFFFAOYSA-N 427.551 4.729 0 50 IJAA O=C(C[C@H](Nc1ccccc1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1 2821610 XUEJLVAMACFDKR-SFHVURJKSA-N 427.909 4.881 0 50 IJAA aggregator COCCn1c(C)cc(C(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1C 2862372 WKOUFJZKZRXTDF-UHFFFAOYSA-N 429.611 4.918 0 50 IJAA Cc1n[nH]c(O)c1[C@H](c1ccc(OCc2c(F)cccc2Cl)cc1)c1c(O)n[nH]c1C 8984295 BBLVBIHSCMRBDT-UHFFFAOYSA-N 442.878 4.713 0 50 IJAA C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2C(N)=O)C1 13321887 NMEJJYUVQWCWNA-AWEZNQCLSA-N 442.544 4.834 0 50 IJAA COC(=O)c1cc(-c2ccc(C)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645191 YGLCBCJWUMCCEL-UHFFFAOYSA-N 426.398 4.936 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCC3)[C@H](C(=O)O)C1 17102532 LWPBGIQHUQPKBU-QZTJIDSGSA-N 438.549 4.875 0 50 IJAA O=C(OCc1ccccc1)N1CCC[C@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12 214474388 DJAZXBJEKMBZOK-PMACEKPBSA-N 429.314 4.765 0 50 IJAA O=C(Nc1cccc(-c2cc[nH]n2)c1)Nc1cc(-c2ccc(Br)s2)[nH]n1 1310530754 AKSCKBAZSQCONY-UHFFFAOYSA-N 429.303 4.935 0 50 IJAA O=C1[C@H](Oc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N1c1cccc(C(F)(F)F)c1 720752 UVTHWVMWBLCZPQ-NHCUHLMSSA-N 427.378 4.970 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccc(Oc2ccccc2)cc1 827630 NIDFYHDLBQVYBQ-UHFFFAOYSA-N 430.913 4.537 0 50 IJAA COC(=O)Cc1c(C)c2c(OCC(=O)c3ccc(Cl)c(Cl)c3)cc(C)cc2oc1=O 1050231 IQIOUGXWRPOURL-UHFFFAOYSA-N 449.286 4.694 0 50 IJAA CS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3c(Cl)cccc3Cl)sc2c1 1115167 NAJVHTVMDLNVOT-SOFGYWHQSA-N 427.334 4.659 0 50 IJAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1c1ccc(F)cc1 1115243 CFDRDQYPNRWWAQ-JTHBVZDNSA-N 427.504 4.955 0 50 IJAA biogenic O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1117135 MVBXGCCOAHCDLA-UHFFFAOYSA-N 433.257 4.740 0 50 IJAA O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1122721 JGOLSYBEYUUCQE-UHFFFAOYSA-N 436.261 4.607 0 50 IJAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1 1186825 GAWDCBYXWRAXFX-UHFFFAOYSA-N 437.546 4.859 0 50 IJAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(F)c(F)c3)s2)cc1 1244194 KXIMQEQSINDBQH-UHFFFAOYSA-N 439.534 4.848 0 50 IJAA CC(=O)Cc1nsc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)n1 2874537 KRERKQFYBYIUKO-UHFFFAOYSA-N 429.807 4.854 0 50 IJAA O=C(c1cccnc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1nc2ccccc2[nH]1 4006230 FBTXKABBDISDJY-HXUWFJFHSA-N 446.308 4.712 0 50 IJAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 8916109 OCNFGLANUMIYOG-OVCLIPMQSA-N 445.950 4.954 0 50 IJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccccn2)CC1 12152597 AZOVAZFQBWILAZ-DEOSSOPVSA-N 437.584 4.878 0 50 IJAA CCOc1ccccc1NC(=O)c1c(NC(=O)CN2CCC[C@@H](C)C2)sc2c1CCC2 16193247 MKVGNWWKDKNZET-MRXNPFEDSA-N 441.597 4.558 0 50 IJAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1NCc1ccco1)c1ccc(Cl)cc1 19811066 YNYGNSFWRFHYGN-PKTZIBPZSA-N 438.936 4.950 0 50 IJAA CC[C@H](c1nc([C@H](NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1)N(C)C 239667832 BRROHCAMCVLOSP-UKRRQHHQSA-N 444.454 4.595 0 50 IJAA COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1 263586049 PFHNMVHBGDFWOD-DEOSSOPVSA-N 443.547 4.896 0 50 IJAA biogenic Cc1ccccc1NC(=O)Cn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 334161921 HAYPALIOWSOEHG-HXUWFJFHSA-N 438.531 4.812 0 50 IJAA C[C@@H]1C[C@@H](N(C)c2ncnn3c(Br)ccc23)CCN1Cc1ccc(Cl)cc1 1875381348 RMNBDUHBNQYDPN-PBHICJAKSA-N 448.796 4.635 0 50 IJAA Cc1cc(C)nc(SCC(=O)Nc2ccc(I)cc2C(C)C)n1 622457 OTLZCUYPKHVQER-UHFFFAOYSA-N 441.338 4.552 0 50 IJAA O=C(/C=C/c1cccc(Cl)c1)N1CCCN(C(=O)/C=C/c2cccc(Cl)c2)CC1 1114203 DWOMMPIJMIKFLG-GFULKKFKSA-N 429.347 4.781 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(C)c1 1141785 MBIUVGWPZAWTGK-UHFFFAOYSA-N 431.359 4.767 0 50 IJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1 1150835 NHTHNUBJUHHUSV-UHFFFAOYSA-N 446.503 4.952 0 50 IJAA Cc1nc(NCCOc2ccc(Br)cc2)sc1C(=O)Nc1ccccc1 2370901 RBYUAGREOVNVJN-UHFFFAOYSA-N 432.343 4.957 0 50 IJAA CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc(Cl)c1O 2745951 BKLQMZBFKJKPDD-GOSISDBHSA-N 430.917 4.911 0 50 IJAA COc1cc(OC)c(OC)cc1CN(C)CC1CCN(CCc2ccc(Cl)cc2)CC1 12055398 JTXBGJQFSRIQOW-UHFFFAOYSA-N 447.019 4.752 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc1Cl 12443223 SJGZZPPLFQGKLS-QGZVFWFLSA-N 442.943 4.822 0 50 IJAA Cc1cccc(-n2cc(CN3CCN(c4ccncc4)CC3)c(-c3cccc(F)c3)n2)c1 12706187 ZGVPRJYPPCDKOU-UHFFFAOYSA-N 427.527 4.704 0 50 IJAA COc1cc(C)c(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1C 15002654 PUTZKSOJSNOYFD-OAQYLSRUSA-N 440.657 4.670 0 50 IJAA CN(C/C(Cl)=C/c1ccccc1)Cc1nnc(SCCOc2ccccc2)n1C 15007524 LQELOWRWHBRHQP-CYVLTUHYSA-N 428.989 4.698 0 50 IJAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(Cc2ccc3c(c2)CCO3)C1 20775824 PCGYICPLFIXXFN-JOCHJYFZSA-N 432.593 4.787 0 50 IJAA CCOC(=O)C1=C(c2ccccc2)N(CC)C(=O)N[C@@H]1c1cccc(Br)c1 1875361095 POJYRTKSIJMBDM-GOSISDBHSA-N 429.314 4.510 0 50 IJAA CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1 623006 LXFRXJHHVYLJFM-UHFFFAOYSA-N 444.560 4.988 0 50 IJAA Cc1ccc(S(=O)(=O)NC[C@H](Nc2ccc(Br)cc2)c2ccccc2)cc1 1142280 KSWSJUCWKSJMKX-NRFANRHFSA-N 445.382 4.889 0 50 IJAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1ccc(Br)c2cccnc12 2785598 KSGGFFNFLNNQGR-UHFFFAOYSA-N 447.642 4.813 0 50 IJAA CN1/C(=C/C2C(=O)C(/C=C3/N(C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21 6026002 CFVIMEDAYWKPOC-DFEHQXHXSA-N 426.560 4.994 0 50 IJAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(Cc2cccn2-c2ncccn2)C1 14981634 JJPPVYOJTQCJFZ-FWSSAACNSA-N 430.552 4.516 0 50 IJAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCCC2 19641779 NWJSZRAEKDZUQV-SJORKVTESA-N 444.597 4.685 0 50 IJAA Cc1cc(S(=O)(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c(C)cc1Cl 19646582 ZIBBRCSKDQTXDU-UHFFFAOYSA-N 447.815 4.770 0 50 IJAA CNC(=O)[C@@H]1C[C@@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1Cl 32590207 IAJXOUVMVWVHJK-BWKNWUBXSA-N 449.982 4.611 0 50 IJAA COc1ccc(C)cc1NC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)n2)CC1 65363237 FUBRKYUJDDCWNW-UHFFFAOYSA-N 446.555 4.508 0 50 IJAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1C[C@@H]1COc2ccccc2O1 252523256 CEUNOOFTTSORSQ-OAHLLOKOSA-N 439.924 4.865 0 50 IJAA Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1 263618961 WGXYNWCPIMFUKY-KRWDZBQOSA-N 441.260 4.773 0 50 IJAA Cc1cc(C)c2nc(C3CC3)cc(C(=O)N[C@H]3CCN(c4ccccc4Cl)C3=O)c2c1 1875303901 RNZLIAZLEHDBFF-FQEVSTJZSA-N 433.939 4.918 0 50 IJAA O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccccc1Cl 1020401 AEKGRVNPIFGOPK-UHFFFAOYSA-N 447.969 4.500 0 50 IJAA Cc1ccc(N([C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1C 1062061 GMAIJBSKQWEBFV-CYBMUJFWSA-N 448.894 4.769 0 50 IJAA Cc1ccccc1Cn1ccc(NC(=O)[C@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)n1 1126253 MQBRGSGWBCNKRG-LJQANCHMSA-N 429.307 4.678 0 50 IJAA COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1Cl 1191857 VNKSCKAEHMYTEN-NRFANRHFSA-N 437.952 4.933 0 50 IJAA Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1Cl 2971503 MWEJNOOLHGYHAR-UHFFFAOYSA-N 431.677 4.990 0 50 IJAA CC1(C)CC(NC[C@H](O)COc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1 4473944 AVPFIBQDFUEDQW-SFHVURJKSA-N 434.665 4.626 0 50 IJAA O=c1/c(=C/c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)sc2nc3ccccc3n12 8846476 VSTYGFWLLMTRAS-WQRHYEAKSA-N 428.391 4.616 0 50 IJAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCc3ccon3)CC2)cc1 11788810 QOFURXQHNAWQEH-UHFFFAOYSA-N 432.568 4.785 0 50 IJAA O=C(CN1CCCCCC1)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCC2 16193063 AQNJIVUYUHRQSG-UHFFFAOYSA-N 431.989 4.957 0 50 IJAA COc1cc(CNCC(C)C)cc(I)c1OCc1ccccc1 16382339 ABDZWYIEFLSHED-UHFFFAOYSA-N 425.310 4.624 0 50 IJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cnn(Cc4cccc(Cl)c4)c3)sc21 20616174 MNXPWZGYXCOZDP-UHFFFAOYSA-N 439.850 4.804 0 50 IJAA COC(=O)c1cc(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1N 96300344 YMKNSWORERJHAG-UHFFFAOYSA-N 430.504 4.527 0 50 IJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(Cl)ccc2Cl)o1 100666321 OQRWVRHXLAZKRP-UHFFFAOYSA-N 436.291 4.834 0 50 IJAA O=C1N[C@H](c2ccc(O)cc2)C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1 445864948 BGTJSUAOWYJXIQ-LJQANCHMSA-N 439.265 4.745 0 50 IJAA CC(C)OCc1nc([C@@H](C)NC(=O)[C@H](C)Sc2ccnc3cc(Cl)ccc23)no1 461377326 IWBRPFYJHDLFFT-OLZOCXBDSA-N 434.949 4.554 0 50 IJAA CCOC(=O)Nc1ccc(NC(=O)C(=O)N[C@H](C)c2cc(F)c(Cl)cc2Cl)cc1 915723232 SDZBLSAGKLPFBK-SNVBAGLBSA-N 442.274 4.517 0 50 IJAA O[C@@]1(c2ccccc2)CCN(Cc2ccccc2OCCn2ccnc2)[C@@H]2CCCC[C@@H]21 952987718 MWKSITOIFAOMAY-ZWEKWIFMSA-N 431.580 4.614 0 50 IJAA Cc1[nH]nc(NC(=O)[C@H]2CCC(=O)N(c3cccc(F)c3)C2)c1-c1cccc(Cl)c1 1306116536 NLQAPQTZBQRXAB-HNNXBMFYSA-N 426.879 4.559 0 50 IJAA O=C(N[C@H](c1ccccc1)C1CCOCC1)c1ccn(-c2ccccc2C(F)(F)F)n1 1337737163 WRNQKPWQQWMZTC-OAQYLSRUSA-N 429.442 4.789 0 50 IJAA CCOc1ccc(Oc2ccccc2NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)N3C)cc1 1350360078 OMZDNIULFMDXAF-MRXNPFEDSA-N 431.492 4.907 0 50 IJAA COc1ccc(-c2cc(C(=O)N[C@@H](c3nc(-c4ccccc4)no3)C(C)C)no2)cc1OC 1857798671 VUPVZNXUUIQSOC-OAQYLSRUSA-N 448.479 4.536 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2nc(-c3cc(C)ccc3C)c(C)s2)c1 655319 WYMCVSBDGFDYHB-UHFFFAOYSA-N 441.578 4.879 0 50 IJAA CC(C)(C)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1 1164101 AXPFXXATVAGGEH-UHFFFAOYSA-N 430.460 4.970 0 50 IJAA CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1cccc2ccccc12 9295969 TWNJQOJNYVDDRL-STZFKDTASA-N 432.545 4.895 0 50 IJAA CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)NC1=S 9295986 BWKCBGSWUFZXCI-SXGWCWSVSA-N 425.312 4.789 0 50 IJAA COc1cc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1C 14135695 VFOBSAHEIQVDDS-UHFFFAOYSA-N 434.521 4.884 0 50 IJAA C[C@@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1nc2ccccc2[nH]1 19811292 RLENQWIQVULCHM-OAHLLOKOSA-N 449.942 4.879 0 50 IJAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Br)o1 55529425 UZGXUKBHMYFLLT-UHFFFAOYSA-N 440.341 4.617 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 101336862 NLZCXAXJWQROJP-DKKFBQAASA-N 441.549 4.812 0 50 IJAA O[C@@H]1c2ccccc2OC[C@@H]1Sc1nnc(COc2ccccc2F)n1-c1ccccc1 170612995 XEBOPZNSBCMXQV-JTHBVZDNSA-N 449.507 4.572 0 50 IJAA CC1(C)O[C@H]2C=C[C@](O)(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1 214480379 XXSFZALOTUAUOH-KLJDGLGGSA-N 428.528 4.816 0 50 IJAA O=C(NCc1nc(-c2cccc(F)c2)no1)N1Cc2ccccc2C[C@H]1c1ccccc1 426815105 JPVDTBUYRAUHFA-QFIPXVFZSA-N 428.467 4.885 0 50 IJAA O=C(Nc1ccc(-c2nc(COc3cccc(F)c3)no2)c(O)c1)c1cc(F)cc(F)c1 436998715 PSVPJDOSJGOABL-UHFFFAOYSA-N 441.365 4.691 0 50 IJAA CCOc1ccccc1Oc1ccccc1C(=O)NCc1ccccc1CN1CCCC1=O 482115484 RRPNQUKNLYBKGW-UHFFFAOYSA-N 444.531 4.930 0 50 IJAA CC(=O)Nc1ccccc1OS(=O)(=O)c1cc(C)c(Br)cc1C(C)C 1776004397 REFKUSKGEATNAZ-UHFFFAOYSA-N 426.332 4.607 0 50 IJAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 1848443672 ORXKASWXOVPKDV-CAVPOPDGSA-N 430.629 4.685 0 50 IJAA Cn1c(Cc2cccs2)nc2cc(C(=O)N3CC(Cc4ccc(F)cc4F)C3)ccc21 1875256696 DVSPOYBDPGAGKV-UHFFFAOYSA-N 437.515 4.819 0 50 IJAA Cc1nc(-c2ccc(CCNC(=O)[C@H](C)Cn3nc(C(F)(F)F)cc3C)s2)cs1 1875316216 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426.398 4.716 0 50 IJAA O=C(N[C@@H](c1ccccc1)C1CCOCC1)c1ccn(-c2ccccc2C(F)(F)F)n1 1337737162 WRNQKPWQQWMZTC-NRFANRHFSA-N 429.442 4.789 0 50 IJAA CC(C)[C@H](Cc1ccc(Cl)cc1)NC(=O)N[C@H](c1ccc(F)cc1)c1nccn1C 1875254147 WQCFHLWWIAEZMI-LEWJYISDSA-N 428.939 4.869 0 50 IJAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2OC)cc1 957003 JILYPVZNJGVZRG-UHFFFAOYSA-N 431.444 4.699 0 50 IJAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccccc2Br)NC(=S)N1 1188839 ILSXYFANNGQOFW-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC1CCCCC1 4682005 ZJKVMYCVFWBXMB-UHFFFAOYSA-N 430.618 4.850 0 50 IJAA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(Cc3ccc(C4CCCC4)s3)C2)CC1 12713179 MQQVIKINQFBGOF-FQEVSTJZSA-N 431.690 4.951 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Br)cc2)cc1 16310547 ILUJZUTYYMUOQV-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)N2CCCCC2)cc1 16675776 UJHZVWGPEXPFMP-HKWRFOASSA-N 427.342 4.541 0 50 IJAA Cc1ccc2nc(NC(=O)c3c[nH]nc3[C@H]3CCCN(C(=O)OC(C)(C)C)C3)sc2c1 252491641 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4.737 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H](C)Oc2ccccc2)C3)s1 12331671 UVYSOSMGJVOICF-BEFAXECRSA-N 439.508 4.644 0 50 IJAA C[C@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)[C@H](C)CN1C(=O)C12CC3CC(CC(C3)C1)C2 16225953 MSUDJJLYIIQOQD-GHBBBJGXSA-N 438.656 4.867 0 50 IJAA CCCCc1nc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)c[nH]1 19742913 TXQWDXKEEKAXAB-HSZRJFAPSA-N 434.588 4.548 0 50 IJAA COc1cc(OC)c([C@H]2N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3CCCN32)cc1OC 85988107 HBODCVHNBRPTLJ-OXJNMPFZSA-N 437.323 4.529 0 50 IJAA CC(C)[C@@H](CCNC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O)c1ccc(Cl)cc1 252571558 YGDXEJHDGFFAEW-WIYYLYMNSA-N 441.959 4.766 0 50 IJAA COc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1OC 826519 UHALTWKRTNWEOY-UHFFFAOYSA-N 442.397 4.685 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CSc2ccccc2)c1C 1067008 MGGUAUOUQBJOSI-UHFFFAOYSA-N 434.517 4.765 0 50 IJAA CCC(=O)Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 1216617 JPESAJIWDHMFRT-UHFFFAOYSA-N 428.657 4.545 0 50 IJAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1Cc1ccc(F)cc1 1446142 BYRFKRUGSJPDKV-VXKWHMMOSA-N 425.843 4.739 0 50 IJAA CCc1c(C)sc2ncn3nc(-c4ccc(Cn5nc(C)c(Cl)c5C)o4)nc3c12 2790096 JRGSXGJWIZNTGC-UHFFFAOYSA-N 426.933 4.985 0 50 IJAA CCOc1ccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1 8594388 OLHMOEWGCKZXGI-UHFFFAOYSA-N 448.548 4.555 0 50 IJAA COc1ccc(-c2nc(CN(CCO)CC34CC5CC(CC(C5)C3)C4)c(C)o2)c(OC)c1 11706070 WWRLPCRSXVZKHU-UHFFFAOYSA-N 440.584 4.678 0 50 IJAA Cc1nn(C(C)C)c(C)c1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13 12073932 GCXVHOUMCCBZQU-PTLVVNQVSA-N 426.992 4.672 0 50 IJAA O=C(/C=C/c1cccs1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 12154385 IDDMSPXMBGHDKW-GLCJEOIMSA-N 434.561 4.801 0 50 IJAA Cc1cc(C)c(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)o1 14975645 CCEUHZJEWORMSK-QFIPXVFZSA-N 428.548 4.569 0 50 IJAA CCCN(CCC)C(=O)c1cccc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)c1 728462831 UHRIGHQGSIOGCU-ILBGXUMGSA-N 433.596 4.705 0 50 IJAA CC1(C)[C@@H](c2cc(F)c(F)c(F)c2)CCN1C(=O)NC[C@]1(C)COc2ccccc2O1 1470919445 TZYPNIIRFABVJE-IQMFZBJNSA-N 434.458 4.612 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1206044 NQSBALGQPPWRBJ-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA O=C(N[C@@H](CSCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2539221 AKXYVGAAQGLAMD-QHCPKHFHSA-N 433.529 4.912 0 50 IJAA in-vitro COc1ccc2nc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)sc2c1 2841490 PMRQRGFHYCLRAD-BWWMBTDCSA-N 438.508 4.702 0 50 IJAA Cc1cc(C)n2nc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccc(F)cc3)cc2n1 11997914 HDRSNUUOCPDEAR-RUZDIDTESA-N 439.494 4.754 0 50 IJAA CC(=O)Nc1ccc(-n2ccc3c(cnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1 12389500 GUVHHRCHSXGZIH-UHFFFAOYSA-N 443.894 4.621 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3c(C)nn(C)c3Cl)C2)cc1Cl 12441285 VNLYRELLRHJHRZ-HNNXBMFYSA-N 439.387 4.675 0 50 IJAA O=C(CCC1CCN(CCCc2ccccc2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12593998 IWQWGCMWFKVNJN-HHHXNRCGSA-N 433.640 4.502 0 50 IJAA COc1cc(F)ccc1CN1CCC[C@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 76973251 YMIFZZNGDDPLSL-SFHVURJKSA-N 425.529 4.809 0 50 IJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(C(F)(F)F)cc1 238901778 MPNFCRMMSSJXAV-QHAWAJNXSA-N 438.405 4.757 0 50 IJAA CC(C)(CO)[C@H](NC(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1)c1cccs1 239760945 CIPPGDSSVNDBFO-JOCHJYFZSA-N 449.576 4.832 0 50 IJAA Cc1cccc2nc(C3CCN(c4ccc5nnc(-c6ccccc6F)n5n4)CC3)oc12 302518375 WJDQCARWLXQYGA-UHFFFAOYSA-N 428.471 4.764 0 50 IJAA C[C@](O)(CNC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)c1cccc(Cl)c1 2325737336 WWPYLXIIKGWRDG-LBQODKDLSA-N 426.875 4.704 0 50 IJAA O=C(c1cccc(C(F)(F)F)c1)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 11787513 JJJAFUXFQKGDJB-LJQANCHMSA-N 444.457 4.779 0 50 IJAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)CCc1nc2ccccc2s1 11815177 NYWWSIJEMCKKCF-UHFFFAOYSA-N 439.600 4.781 0 50 IJAA O=C(NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)c1ccc(N2CCCCC2)cc1 12184993 BKMJBLNSIBPRCV-QFIPXVFZSA-N 448.954 4.521 0 50 IJAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cc4ccccc4oc3=O)C2)c1 14886298 PUXIAPHZRSENCI-NRFANRHFSA-N 439.515 4.887 0 50 IJAA O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 16267702 WSUYZKKZUFCZQB-CALCHBBNSA-N 430.287 4.806 0 50 IJAA CCc1c(C)sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)c1C(=O)NC1CCCC1 17098098 IAIOGLRHVGIZAP-MSOLQXFVSA-N 432.586 4.677 0 50 IJAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1ccc(Br)o1 22077947 SJSLVETYBKVMIO-HXUWFJFHSA-N 438.329 4.548 0 50 IJAA C[C@H]1CN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C[C@@H](C)O1 252587201 WEDDPBQCCHZMJM-QWCGOLNPSA-N 443.591 4.919 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1cnn(-c2ccccc2)c1C1CC1 482273384 SYVOVPOIVCSMMJ-UHFFFAOYSA-N 435.549 4.718 0 50 IJAA O=c1c2ccc(-c3nnc(-c4cc(-c5ccco5)nc5ccccc45)o3)cc2nc2n1CCC2 1329365568 VWMXCLMCGNQEON-UHFFFAOYSA-N 447.454 4.868 0 50 IJAA Cc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl 1772602323 XMSLRELXMCKGCB-DEOSSOPVSA-N 438.861 4.740 0 50 IJAA O=C(O)Cc1c(-c2ccccc2)oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c12 1848443415 PPJKNKRKOOEEDP-UHFFFAOYSA-N 428.396 4.912 0 50 IJAA C[C@@H]1CC[C@H](CC(=O)N2CC[C@](C)(CN=c3cc(Cl)nc(C(C)(C)C)[nH]3)C2)C[C@H]1C 1875338028 MEGJVZBSJCQLRN-SVHPSLOZSA-N 435.056 4.962 0 50 IJAA COCc1cc(F)ccc1NC(=O)c1cccc(C(=O)Nc2ccc(F)cc2COC)c1 2325739585 PVSKZYFDMQFYAV-UHFFFAOYSA-N 440.446 4.762 0 50 IJAA COc1c(Br)cccc1C(=O)O[C@H](C(=O)Nc1ccccc1)c1ccccc1 2325874330 IQAZIHJQTXQNEB-IBGZPJMESA-N 440.293 4.995 0 50 IJAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 943693 DLVMPUBZBIEDLJ-UHFFFAOYSA-N 427.913 4.735 0 50 IJAA CCOc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1063434 OHIJVYSZFWSSTG-UHFFFAOYSA-N 444.940 4.816 0 50 IJAA CCc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1111233 HESUBFNSFHPSIX-UHFFFAOYSA-N 428.941 4.980 0 50 IJAA CCOC(=O)c1ccc(NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1 1121308 SVNQUAXDUJLWBT-UHFFFAOYSA-N 433.533 4.602 0 50 IJAA CCOC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 2983383 QLFCRWVPGQAZJV-VIFPVBQESA-N 439.579 4.722 0 50 IJAA COC(=O)c1ccc2c(=O)n(CCC(c3ccccc3)c3ccccc3)c(S)nc2c1 9012421 GXXTWDBSZMWCHO-UHFFFAOYSA-N 430.529 4.694 0 50 IJAA C[C@H](Cc1ccsc1)NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1 11912974 NDVUTPKMYKUNGF-HXUWFJFHSA-N 449.620 4.955 0 50 IJAA O=C(CCSCCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 12343419 RZYFMZFJWOMGEW-UHFFFAOYSA-N 444.685 4.670 0 50 IJAA O=C(NC1CCCC1)c1cc(NCc2ccccc2)cc(S(=O)(=O)Nc2ccccc2)c1 14540135 JYNMUHMIAABXLL-UHFFFAOYSA-N 449.576 4.772 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NCc2ccccc2)C1 19636918 XEEIZBXMEFASBO-MRXNPFEDSA-N 442.581 4.632 0 50 IJAA CCOC(=O)c1csc(C2CCN(C(=O)/C=C(/c3ccccc3)C(F)(F)F)CC2)n1 225441702 IOAMGHMZUFZMFS-VBKFSLOCSA-N 438.471 4.672 0 50 IJAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccnc1)CC(=O)O3 254870168 NQPLFOMDCWKAHF-OXJNMPFZSA-N 449.503 4.710 0 50 IJAA biogenic O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2ccc(Br)cc2)cc1 648227 XZHJLJYYUIMGLK-UHFFFAOYSA-N 440.293 4.687 0 50 IJAA CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 951145 UYVRUUFOUZPSBS-UHFFFAOYSA-N 442.471 4.552 0 50 IJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 1220213 RJVQLNZDMQEKTD-XAIRMJBNSA-N 445.518 4.771 0 50 IJAA COc1cc([C@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1OCc1ccccc1 1427307 CCBJTOGDQCHWMH-LJQANCHMSA-N 428.440 4.822 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)NCCO)C1 2182378 YHUNPXSDYSSZMR-AWEZNQCLSA-N 434.989 4.527 0 50 IJAA CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 2221612 UGZOMQVJJGUDBD-UHFFFAOYSA-N 435.940 4.763 0 50 IJAA CCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCCCC2 8432578 HQNQZCDHFHENSE-UHFFFAOYSA-N 443.491 4.746 0 50 IJAA COc1ccc(-n2c(CNC(=O)[C@H](c3ccccc3)C3CCCC3)nnc2SC)cc1 12248038 SPPCJRYOCMEULO-JOCHJYFZSA-N 436.581 4.588 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H](C)Oc2ccccc2)C3)s1 12331674 UVYSOSMGJVOICF-KXBFYZLASA-N 439.508 4.644 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(C(C)=O)s3)C2)cc1Cl 12763982 KOYHDHOKVNKUPV-HNNXBMFYSA-N 448.972 4.884 0 50 IJAA COc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 19842708 FQIOWRIQSBSOED-UHFFFAOYSA-N 432.589 4.787 0 50 IJAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1 226824671 WETDZGATNOLJMJ-BHDDXSALSA-N 434.492 4.599 0 50 IJAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC1(Cn2cccc2)CCCCC1 409414812 XGOSMJCMHHAPES-BJKOFHAPSA-N 429.649 4.568 0 50 IJAA biogenic Cc1nc2ccccc2n(CCCN(C)C(=O)c2ccc3c(c2)oc2ccccc23)c1=O 2325839374 QZGOPCSENXSZPU-UHFFFAOYSA-N 425.488 4.767 0 50 IJAA CC(C)(C)c1cc(CNC(=O)c2cccc(COc3ccc(Br)cc3)c2)n[nH]1 653533 USTDNYICCYSIOE-UHFFFAOYSA-N 442.357 4.979 0 50 IJAA CSc1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c1 687384 LZDSCBLKGIVHLW-UHFFFAOYSA-N 436.356 4.952 0 50 IJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)cc3n2)cc1 848708 RMBLOOKHTMFCOO-UHFFFAOYSA-N 440.381 4.705 0 50 IJAA CC(C)Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 1095919 SPWJUFWCDVWASK-UHFFFAOYSA-N 435.471 4.802 0 50 IJAA O=C(Nc1ccc(Br)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 1110714 IRADZDAOMPBHHH-UHFFFAOYSA-N 431.311 4.502 0 50 IJAA CCc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2876713 DZUJEHGQTQAFLG-UHFFFAOYSA-N 426.513 4.531 0 50 IJAA CCc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NC[C@H]3CCCO3)[nH]2)cc1 8594982 GQJVMAALMMTUFF-HXUWFJFHSA-N 439.556 4.833 0 50 IJAA COc1cccc(C(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)c2ccccc2OC)c1 9301916 NHACLWWPNDHEME-UHFFFAOYSA-N 428.488 4.701 0 50 IJAA CCOc1ccccc1CN1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 11841717 ZQENQSBBOGLIHE-IBGZPJMESA-N 426.988 4.799 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2cccn2-c2ccccn2)CC1)N1CCCCC1 12436355 MNMZQZWTALFHOY-UHFFFAOYSA-N 444.579 4.542 0 50 IJAA CCOC(=O)C1(CCc2ccccc2)CCN(Cc2coc3ccc(C)cc3c2=O)CC1 12594525 BMHYVFYWZYHGAR-UHFFFAOYSA-N 433.548 4.880 0 50 IJAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccccn2)CC1 14881752 QVPCAUHMHWPQRF-HSZRJFAPSA-N 437.971 4.924 0 50 IJAA Cn1c(COc2ccccc2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1 17102330 FLQMJSIRZMKEOG-UHFFFAOYSA-N 438.534 4.539 0 50 IJAA C/C(=C\c1ccco1)CN1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 19535060 DVFXQSJNFCBMPR-SIWPHUPXSA-N 433.518 4.988 0 50 IJAA CCOc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)OC)cc1 19643630 LTRYQKWLOLSNQI-IRXDYDNUSA-N 445.537 4.738 0 50 IJAA COc1ccc(-c2ccc([C@@H]3NC(=O)c4c(sc5c4CCN(C)C5)N3)o2)cc1Cl 22078646 IYXPNZONNHYAFF-LJQANCHMSA-N 429.929 4.512 0 50 IJAA COc1cccc(N2C(=O)N=C(O)[C@@](CCc3ccccn3)(Cc3ccccc3F)C2=O)c1 22525205 AIKLOIHBMRGLJZ-RUZDIDTESA-N 447.466 4.514 0 50 IJAA O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 100988507 WSUYZKKZUFCZQB-IRXDYDNUSA-N 430.287 4.806 0 50 IJAA Cc1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1-c1ccc(C(=O)O)o1 226352887 JFFBNUXSYPQKNJ-UHFFFAOYSA-N 436.283 4.517 0 50 IJAA COc1cc(Cl)c(Cl)cc1C(=O)Nc1ccnn1-c1ccc(Br)cn1 448536292 DIRRRXOBODKWHN-UHFFFAOYSA-N 442.100 4.598 0 50 IJAA O=C(C1CC1)N1CCC[C@H](CNCc2ccccc2OCc2c(F)cccc2Cl)C1 952965872 CXSBPQFRRYRQBO-QGZVFWFLSA-N 430.951 4.796 0 50 IJAA O=C(NCCCN(Cc1ccccc1)C(=O)c1ncccc1Cl)c1coc(C(F)F)c1 1875325951 HVPBJXAKJJPSOP-UHFFFAOYSA-N 447.869 4.728 0 50 IJAA CCn1cc(Br)cc1-c1nc(COC(C)C)nn1Cc1ccc(OC)cc1 1875348343 NVHUQEIYEMWACZ-UHFFFAOYSA-N 433.350 4.511 0 50 IJAA Cc1sc2nc(SCC(=O)NCc3cccs3)n(-c3ccccc3)c(=O)c2c1C 667059 KMDIFJOAODHZJN-UHFFFAOYSA-N 441.603 4.534 0 50 IJAA Cc1nc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Br 1068044 XFNLRRABSWXZIS-UHFFFAOYSA-N 440.366 4.798 0 50 IJAA CCCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 2085597 SWMUSYWEOLQXRR-GOSISDBHSA-N 430.917 4.911 0 50 IJAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(OC)c(OC)c2)cc1Cl 2826569 BHKCWBGFYWLWEC-UHFFFAOYSA-N 440.883 4.870 0 50 IJAA NC(=O)c1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)sc2c1CCCC2 2999250 HWINMUULLFICOG-UHFFFAOYSA-N 433.744 4.704 0 50 IJAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccncc1)Cc1cccc(O[C@@H]2CCOC2)c1 11786063 QBJGNOPWUWSROR-LAUDKDLHSA-N 432.495 4.631 0 50 IJAA COc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccoc4C)c3)oc2C)c1 11813385 WONHAQMKYPBFKO-UHFFFAOYSA-N 445.475 4.742 0 50 IJAA Cc1c([C@H](C)NC(=O)c2cccc(N3CCOCC3)c2)cnn1-c1cccc2ccccc12 12305413 YPCLUDMWFVGJTH-IBGZPJMESA-N 440.547 4.662 0 50 IJAA COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC 12371180 ZZUXABLVSFALIF-JWGURIENSA-N 440.524 4.655 0 50 IJAA CCOc1cc(C=O)ccc1Oc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl 12394247 ZBXYZQLIHSSXOQ-UHFFFAOYSA-N 438.789 4.908 0 50 IJAA OCCOc1ccc(C2(c3ccc(OCCO)cc3)c3ccccc3-c3ccccc32)cc1 16524075 NQXNYVAALXGLQT-UHFFFAOYSA-N 438.523 4.792 0 50 IJAA in-vitro Cc1cc([C@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)on1 21718480 DVCHMLZVOKXOIW-CQSZACIVSA-N 447.442 4.750 0 50 IJAA O=C(NC[C@]1(Cc2ccc(F)cc2)CCC[C@H]1O)Nc1ccc(OCC(F)(F)F)cc1 1475931075 JMZPQAPQQVZFBF-TZIWHRDSSA-N 440.437 4.662 0 50 IJAA O=C(O)[C@@H]1CN(C(=O)CCCCc2ccc(Br)cc2)C[C@H]1Cc1ccccc1 2325869532 RYOPKIXTEGSBKO-TZIWHRDSSA-N 444.369 4.564 0 50 IJAA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc2ccccc2s1 877528 SQTGUTCRPJDJTF-OAHLLOKOSA-N 434.550 4.636 0 50 IJAA COc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccc(C(=O)NC2CCCCC2)cc1 937759 WSDSKUTZIVYHIL-OAHLLOKOSA-N 430.932 4.817 0 50 IJAA CC[C@H](SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1 1072996 HGXUVFLIBUMLOE-ZAQQZEBGSA-N 446.532 4.877 0 50 IJAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 1120970 FEYJMVOVKJGYEV-CQSZACIVSA-N 442.512 4.695 0 50 IJAA COc1ccc(O[C@H]2C(=O)N(c3ccc(C)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)cc1 1147998 PEIZQMVJGVIQOG-LOSJGSFVSA-N 433.504 4.865 0 50 IJAA Cc1ccccc1CNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1198514 KIDMFRMOFZINFD-UHFFFAOYSA-N 442.968 4.545 0 50 IJAA COc1ccccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 1219773 UUSJBYUZCSUZIH-UHFFFAOYSA-N 446.528 4.682 0 50 IJAA Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2382671 RHSSAHKTHNKPGU-DEOSSOPVSA-N 431.488 4.543 0 50 IJAA biogenic,in-vitro Cc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccc(Cl)cc1 2837130 FERYGUGKKWLFQX-UHFFFAOYSA-N 426.851 4.979 0 50 IJAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC)cc1 2886067 LFAOQFXVNZSUJV-UHFFFAOYSA-N 442.562 4.779 0 50 IJAA COc1ccc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)c(OC)c1OC 11996936 FLRIYLNSNFNHLW-MRXNPFEDSA-N 437.458 4.826 0 50 IJAA CCc1ccccc1NC(=O)N1CCC(n2nccc2NC(=O)c2ccc(OC)cc2)CC1 12387649 WMDISYQQSDNPQM-UHFFFAOYSA-N 447.539 4.575 0 50 IJAA O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N3CCC[C@@]123 12464282 VLKYVNFERXFLTH-KJOQGJGQSA-N 429.589 4.791 0 50 IJAA CCCCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(F)cc(F)c2n1 35565216 ABIFAYXYNWNSIV-UHFFFAOYSA-N 449.498 4.527 0 50 IJAA Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@H](CC(C)C)c1nnc2ccccn12 206250868 AHEHEHDIQCFPSX-LJQANCHMSA-N 436.947 4.527 0 50 IJAA Fc1ccccc1[C@@H]1Cn2cnc(-c3nc(-c4ccc(Br)cc4)no3)c2CO1 263616844 KVIXYRLFUFWBLA-KRWDZBQOSA-N 441.260 4.773 0 50 IJAA O=C1CCOc2ccccc2N1Cc1nnc(-c2cc(-c3ccncc3)nc3ccccc23)o1 1323917848 JYVXPAPLEOYCKJ-UHFFFAOYSA-N 449.470 4.663 0 50 IJAA O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@](Cc2ccccc2)(C(=O)O)C1 1857783983 ZUBYOFQAIMPHJV-HHHXNRCGSA-N 427.500 4.955 0 50 IJAA C=CC(=O)NCc1ccc(C(=O)N(CC)[C@H](c2cccnc2)c2ccc3c(c2)CCC3)cc1 1875365156 TVGPVMGHKCJGRF-MHZLTWQESA-N 439.559 4.624 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)cc1 655241 PCLFJIZILWJZBL-QFIPXVFZSA-N 431.389 4.631 0 50 IJAA COc1cc(NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cc2ccccc2o1 806995 YBJAQPIASAVAMW-UHFFFAOYSA-N 446.459 4.963 0 50 IJAA CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 1162624 NZTDQGFYSJBLQM-UHFFFAOYSA-N 430.913 4.792 0 50 IJAA O=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 11663756 MLBBNTSVTWLIPO-UHFFFAOYSA-N 443.469 4.553 0 50 IJAA Cc1nc2cc(OCc3cc(C(=O)N4CCCC[C@@H]4c4ccccn4)no3)ccc2s1 12431129 LNYJPTTVXGLWBF-OAQYLSRUSA-N 434.521 4.934 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)c(OC)c1 14981201 CNHVINHEHSSBOY-GUWAZMKPSA-N 440.559 4.665 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)CC2=CCCCC2)CC1 15065971 RBZMIUDKTXKQHR-UHFFFAOYSA-N 437.544 4.590 0 50 IJAA COc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C23CC4CC(CC(C4)C2)C3)cc1 15724510 RJEMCOOCFRSODG-WMHJFFNYSA-N 432.564 4.957 0 50 IJAA C[C@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)c4csc5c4CCCC5)c(=O)c23)C1 17097678 MXCGRUDGJGSMDU-JTQLQIEISA-N 431.608 4.570 0 50 IJAA Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1 49045187 NJARPUHZDSAXPL-UHFFFAOYSA-N 445.527 4.819 0 50 IJAA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(Cl)cc1Cl)CC(=O)O2 217943401 AYXQXSAJESQDDB-LBPRGKRZSA-N 433.243 4.757 0 50 IJAA biogenic Cc1c(C(=O)N2CCC[C@@]3(CCCc4ccccc43)C2)nnn1-c1cccc2cnccc12 439999559 ZRBOHMVNSNFIRK-MHZLTWQESA-N 437.547 4.634 0 50 IJAA C[C@@H]1CN(C)c2ccccc2N(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C1 460334066 IQRKVWFPRYOYGL-MRXNPFEDSA-N 447.539 4.868 0 50 IJAA CC(C)(CNC(=O)c1ccc2c(c1)CCC(=O)N2)Sc1ccc(Br)cc1 742733346 VNZUBHHEMQFZKO-UHFFFAOYSA-N 433.371 4.635 0 50 IJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N[C@H]3CCOC4(CCSCC4)C3)c2c1 771468749 CFQWRPWWJDFWKW-IBGZPJMESA-N 433.577 4.780 0 50 IJAA Cc1nc(-c2ccc(CNC(=O)Nc3ccc(-n4ccccc4=O)cc3F)s2)cs1 1476860811 ROYPMQNASUTUJA-UHFFFAOYSA-N 440.525 4.792 0 50 IJAA C[C@@H](NCCCS(=O)(=O)c1ccc(F)cc1)c1ccc(Oc2cccnc2)c(F)c1 1875256788 WXORTKDQDMAELD-MRXNPFEDSA-N 432.492 4.667 0 50 IJAA CCCCc1cc(=O)oc2cc(C)c(-c3ccc4c(=O)n(-c5ccccc5)[nH]c4n3)c(O)c12 2084329457 ILGHRAXKJBJRFD-UHFFFAOYSA-N 441.487 4.844 0 50 IJAA O=C(c1cccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c1)N1CCCCC1 2325822922 WTLONICCKNJXQD-UHFFFAOYSA-N 426.944 4.650 0 50 IJAA Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c(Cl)cc12 630310 FSHRVAOOZIKYPA-CYBMUJFWSA-N 442.295 4.713 0 50 IJAA O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)N1CCc2ccccc21 1105300 BZSMGEXGJXOEAH-UHFFFAOYSA-N 441.556 4.593 0 50 IJAA CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 1166021 LDGVJARGUDCVOA-UHFFFAOYSA-N 434.521 4.881 0 50 IJAA C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc(Cl)c1Cl 12380885 CUBYDPDYQIGGSQ-QMMMGPOBSA-N 442.151 4.606 0 50 IJAA COc1ccccc1CCC(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(Cl)cc2)C1 14979552 NTWLUTFIWWDIBS-SFHVURJKSA-N 428.960 4.939 0 50 IJAA Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 20357244 NEFQXHMYYRCTJM-UHFFFAOYSA-N 437.590 4.864 0 50 IJAA O=C(c1ccc(F)c(Cl)c1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 64166415 RKKQTUDCZVSKMH-LJQANCHMSA-N 436.358 4.559 0 50 IJAA COc1ccc(Cl)cc1CC(=O)Nc1cc(O)c(Br)cc1Br 170614447 ZALIEJRULAZINT-UHFFFAOYSA-N 449.526 4.760 0 50 IJAA Cc1nn(CC(F)(F)F)c(C)c1CC(=O)O[C@@H](c1cccc(OC(C)C)c1)C(F)F 225526625 RNROHKVHVHZSLK-SFHVURJKSA-N 434.405 4.942 0 50 IJAA Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 302857546 PBQSDBYKHNEFEL-XMMPIXPASA-N 427.548 4.775 0 50 IJAA CO[C@@H]1C[C@H](C(=O)N2CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC2)CC[C@@H]1O 1704314470 RPOVOZFGQUYNBS-FGCOXFRFSA-N 432.564 4.717 0 50 IJAA Cc1cc(N2CCN(CCCc3ccccc3)C[C@@H]2CC(C)C)nc(=O)n1-c1ccccc1 1875357684 QXFXRLNKOFCTBB-SANMLTNESA-N 444.623 4.710 0 50 IJAA CCn1nc(C2CC2)cc1S(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820195 FLCVRNMPZQVNSD-UHFFFAOYSA-N 428.385 4.531 0 50 IJAA Cc1c(Cl)cccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 1138014 ARJVXUSTSAIHPP-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1 1147781 VZRANQWCTXAOHD-UHFFFAOYSA-N 431.561 4.926 0 50 IJAA aggregator COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 1207925 ACVIGAYSIQYYKD-UHFFFAOYSA-N 425.282 4.962 0 50 IJAA COCCN(Cc1cccc2cccnc12)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12719115 MPXAWGIETKTTSX-QFIPXVFZSA-N 429.608 4.563 0 50 IJAA Cc1cc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(C)cc1Cl 17098645 QVZIWGADCJXYJW-UHFFFAOYSA-N 433.788 4.775 0 50 IJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)c(C)n1 20363093 JAWKYJOSFOGPQJ-VWLOTQADSA-N 430.552 4.858 0 50 IJAA O=C(Oc1ccccc1)N1CCCN(C(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2Cl)CC1 170624917 RIJQGLZELKUMSE-MSOLQXFVSA-N 433.335 4.830 0 50 IJAA C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C 195750686 ZEJRMEFSBLSGKA-PQILHVLRSA-N 441.999 4.714 0 50 IJAA biogenic CCN(CC)[C@H](CNC(=O)Nc1ccccc1N1C[C@H](C)O[C@@H](C)C1)c1ccsc1 229832497 SVUCECOKXTYINC-NPPFBWRTSA-N 430.618 4.566 0 50 IJAA CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N(C)C[C@H]1COc2ccccc2O1 241776834 RTBCDLOXEBUOGT-CPJSRVTESA-N 432.520 4.537 0 50 IJAA O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 446506713 VCBGXNWGJUBONG-HSALFYBXSA-N 443.473 4.939 0 50 IJAA Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@@H](C[S@@](C)=O)c2ccccc2)c1 485408290 DUXUYBGLQCOEQJ-PKHCJMHPSA-N 438.597 4.720 0 50 IJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN[C@H](c4ccccc4Cl)C3)ccc21 801405838 DFVDLEZCJPHYNA-ZEQRLZLVSA-N 446.934 4.581 0 50 IJAA Cc1ccccc1OCc1nnc(Sc2nc3cnccc3n2C)n1-c1ccccc1 1875362737 QPQJBSAJVLFGSA-UHFFFAOYSA-N 428.521 4.588 0 50 IJAA CC[C@@H]1CCC[C@@H]1C(=O)N=[S@](C)(=O)C1CCN(C(=O)CC(C)(C)c2ccccc2)CC1 2332239123 XKDWTSQUOSJJEZ-MNSNBHKMSA-N 446.657 4.796 0 50 IJAA COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OC 855135 JMGHPNRXTSRKCR-HSZRJFAPSA-N 441.574 4.807 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccccc2)cc1 885184 ILHPMHYOHUQFFW-UHFFFAOYSA-N 436.577 4.948 0 50 IJAA CCOc1ccc([C@H]2C(C(=O)OC)=C(Nc3ccc(C)cc3)C=C(C)[C@@H]2C(=O)OC)cc1 1019506 WGCMAJCJJWEHFZ-XZOQPEGZSA-N 435.520 4.766 0 50 IJAA Cc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)oc2c1 1057209 CSJAGJXTUROQQG-OAHLLOKOSA-N 438.549 4.761 0 50 IJAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(I)cc1F 1068039 MIYACVMGHLAIBU-UHFFFAOYSA-N 440.039 4.998 0 50 IJAA CC(C)(Oc1ccc2c(c1)CCC2)C(=O)Nc1nc2ccccc2n1CCN1CCCCC1 1460333 AMCMWWITZQRBHR-UHFFFAOYSA-N 446.595 4.807 0 50 IJAA Cc1cccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 2877366 AKORQZULKUYTEO-UHFFFAOYSA-N 434.989 4.683 0 50 IJAA CCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 3147865 RLCANRURACTJRE-NSHDSACASA-N 437.607 4.892 0 50 IJAA CCc1ccc2nc(C)cc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)Nc3ccccc3)c2c1 12162660 ZYTDXPGOQYJZJH-QHCPKHFHSA-N 427.548 4.987 0 50 IJAA COc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)c2ccccc2n1 12319744 WUHOKDMKBZCLGA-SANMLTNESA-N 434.499 4.908 0 50 IJAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 12326964 WVQIAAQSPIFANL-XMMPIXPASA-N 446.595 4.878 0 50 IJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2cc(F)cc(F)c2)CC1 12585641 NEHCAKSEGNNNGZ-UHFFFAOYSA-N 438.522 4.960 0 50 IJAA Cc1cc(=O)oc2cc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc12 13330392 RUDKLZOPXKAFGT-UHFFFAOYSA-N 447.482 4.639 0 50 IJAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)CCc2nc3ccccc3s2)C1 14979515 OXVFMIOQVRREIK-RUZDIDTESA-N 436.577 4.644 0 50 IJAA O=c1c2c3c(sc2ncn1C1Cc2ccccc2C1)C[C@H](NCc1cccc(F)c1)CC3 14983200 BGIWLJZESULATG-HXUWFJFHSA-N 445.563 4.584 0 50 IJAA COCc1nn2c(nnc3c(=O)n(C4CCCCCC4)ccc32)c1-c1ccc(Cl)cc1 40396139 DJWCBKJBUCINDD-UHFFFAOYSA-N 437.931 4.801 0 50 IJAA Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@@H](C[S@](C)=O)c2ccccc2)c1 485408286 DUXUYBGLQCOEQJ-GEFUHLBYSA-N 438.597 4.720 0 50 IJAA C[C@H](NC(=O)N[C@H]1C[C@H]1Cc1ccc(C(F)(F)F)cc1)c1cccc(N2CCOC2=O)c1 2325739485 DIMAVURGPFLBJR-NQYLQCIDSA-N 447.457 4.653 0 50 IJAA CC(=O)N1Cc2ccc(NC(=O)c3cc(-c4ccccc4)nc4onc(C5CC5)c34)cc2C1 2325745901 LVYUAMBXOHNONQ-UHFFFAOYSA-N 438.487 4.882 0 50 IJAA Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(-n2cnc(C)c2C)cc1 2325843062 SBDHQNCRZCJZTP-UHFFFAOYSA-N 438.535 4.873 0 50 IJAA CCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 939263 BTUAAXONPWJVQC-UHFFFAOYSA-N 439.682 4.606 0 50 IJAA COc1cc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC 2979075 RBTLSJRYJZCLDP-UHFFFAOYSA-N 449.743 4.799 0 50 IJAA Cn1c(SCc2ccccc2F)nnc1[C@@H](Cc1ccccc1)NC(=O)c1ccoc1 12244831 LJKUQJRHEYKKER-HXUWFJFHSA-N 436.512 4.553 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2sc(C)c(C)c2C(=O)NC2CCCCC2)[C@@H](C(=O)O)C1 17098091 DEHQHRZNOXNJIQ-ROUUACIJSA-N 432.586 4.813 0 50 IJAA O=C(Oc1ccc(Cc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100952313 VBSHYQKXYIZILX-KZHJIPFUSA-N 449.506 4.808 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(C(C)C)cc2)cc1 101672380 ADKGJPQEHDMNTP-PTLVVNQVSA-N 440.609 4.619 0 50 IJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(F)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230045410 WMNHFELYSHGHNV-RBZQAINGSA-N 446.478 4.666 0 50 IJAA Cc1cc(Br)c(O)c(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c1 477274094 FAIGHXBGHXAZFS-UHFFFAOYSA-N 445.385 4.757 0 50 IJAA CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccnc(C(N)=O)c2)cc1 1875307545 QALHCRGXJVHYNO-UHFFFAOYSA-N 445.397 4.643 0 50 IJAA COC(=O)c1nnn(-c2cc(Cl)ccc2Cl)c1C(=O)c1ccc(Cl)c(Cl)c1 644839 SQJRDIWXGLMAII-UHFFFAOYSA-N 445.089 4.899 0 50 IJAA O=C1C[C@@H](N(C(=O)c2ccco2)c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1 956446 AKCCITROBHTZLQ-QGZVFWFLSA-N 429.259 4.565 0 50 IJAA CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]2C1 1183469 GJCSTILUVXXYAX-DLBZAZTESA-N 428.410 4.803 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 1195752 UJHZRTNOKDYPQU-ZCOIRKDISA-N 441.914 4.788 0 50 IJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1C 1202706 NXYRCKCDQGXUDN-VWLOTQADSA-N 442.515 4.979 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1Br 1417210 ASKQUNRYMIMLEB-UHFFFAOYSA-N 431.359 4.767 0 50 IJAA Cn1c(=O)c2c(c3ccccc31)OC(=O)C[C@@H]2c1ccc(OCc2ccccc2F)cc1 1432644 OLZFEJLOPCBHDP-HXUWFJFHSA-N 429.447 4.698 0 50 IJAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1I 2866769 IPCHAUHASQAGRD-UHFFFAOYSA-N 448.304 4.606 0 50 IJAA C[C@H](CCN1CCC(c2nnc(SCCN3CCCCC3)n2C)CC1)c1ccccc1 12281469 RVRRPBZMKBVAOZ-OAQYLSRUSA-N 441.689 4.766 0 50 IJAA C=Cc1ccc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)cc1 12584205 XQTNAHHDJWJXMG-UHFFFAOYSA-N 445.651 4.603 0 50 IJAA CC1(C)C[C@]1(CNC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1)c1ccccc1 12591425 XPZHBDBYOQKMNY-SANMLTNESA-N 428.536 4.558 0 50 IJAA Cc1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)c(=O)[nH]c1C 12712429 DPCKMYBPLRRSMS-FQEVSTJZSA-N 430.504 4.519 0 50 IJAA COc1ccc(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)c(C)c1C 14976534 KVIVZUDUPUTTCK-JOCHJYFZSA-N 440.657 4.670 0 50 IJAA O=C(CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)Nc1ccccc1Br 52537635 JLERSXYAMOXWJX-UHFFFAOYSA-N 443.172 4.517 0 50 IJAA Cc1cccn2cc(COc3ccc(C(=O)Nc4cc(C(F)(F)F)cnc4O)cc3)nc12 499541902 CJQCIAPEGRLOBZ-UHFFFAOYSA-N 442.397 4.593 0 50 IJAA O=C(NCc1ccc(-n2ccnc2)cc1)NCc1ccc(Oc2ccccc2F)c(F)c1 745783760 YJSSZYPQTSACFB-UHFFFAOYSA-N 434.446 4.942 0 50 IJAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)N[C@@H]2CCCc3c(O)cccc32)c1 1875262413 JJVLKXOEWILQRI-AOYPEHQESA-N 446.547 4.724 0 50 IJAA O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CC[C@H]1c1ccccc1 2325878931 AYAYSIWAZHUNMU-INIZCTEOSA-N 435.368 4.708 0 50 IJAA Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(Br)cc1 676594 KMFFHJMLBZIYTK-UHFFFAOYSA-N 437.750 4.629 0 50 IJAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)c(OC3CCCC3)cc2Cl)NC(=O)N1 1108798 SIXKUVLRMUOCJY-HXUWFJFHSA-N 436.936 4.641 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 1206092 FFGMSBBCFANOKO-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccncc1 1417205 RMZFLJBSIWUFDU-UHFFFAOYSA-N 431.521 4.883 0 50 IJAA Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2998685 VZFVQAQGVGXGFF-UHFFFAOYSA-N 427.806 4.812 0 50 IJAA COc1ccccc1NC(=O)c1c(NC(=O)C[C@@H](C)CC(=O)O)sc2c1CC[C@H](C)C2 19641208 YCRJYYBXMGFPJX-UONOGXRCSA-N 444.553 4.573 0 50 IJAA CCc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 55554746 XIWWXGCTZCEPKF-UHFFFAOYSA-N 429.564 4.589 0 50 IJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(Cl)c(F)c5)no4)c3CO2)cc1 263615827 FJOPZDPSRKXBSE-SFHVURJKSA-N 426.835 4.673 0 50 IJAA CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nc(-c2ccc(Cl)s2)nn1[C@H]1CCOC1 1875348010 FOPDCGUYYGEOLG-AGIUHOORSA-N 442.944 4.641 0 50 IJAA CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 633519 QEXOABVXVHHYHK-UHFFFAOYSA-N 431.355 4.856 0 50 IJAA CCc1ccc(C(=O)c2cn(Cc3ccccc3)c3cc(OC)c(OC)cc3c2=O)cc1 2691213 SXVBUPUMAFPXHK-UHFFFAOYSA-N 427.500 4.860 0 50 IJAA CO[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1)c1ccccc1 2818859 OHMGHQGVVQXVQZ-OAQYLSRUSA-N 444.940 4.775 0 50 IJAA c1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)n(-c2nccs2)c1 14948992 PHRXMICIUOPZTR-QHCPKHFHSA-N 428.646 4.569 0 50 IJAA COc1cc(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)ccc1F 14956953 JTZINBBDSYIZKH-SANMLTNESA-N 437.511 4.515 0 50 IJAA O=C(CC1=CCCCC1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 15071595 NGPHADNREFVULA-QFIPXVFZSA-N 435.534 4.709 0 50 IJAA COc1ccc(CN(C2CC2)S(=O)(=O)c2c(C)noc2C)cc1OC1CCCCCC1 20206072 AHKPCGTZIZFFHE-UHFFFAOYSA-N 448.585 4.755 0 50 IJAA COc1cc(Br)c(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)cc1OC 22078132 RIZMQLCYQXOBMY-KNQAVFIVSA-N 437.422 4.695 0 50 IJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2OC)c1 248181823 DTWIAOWCRRLBAN-LVXARBLLSA-N 446.503 4.963 0 50 IJAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1 263618746 VIDWFMHFZWPHPR-GOSISDBHSA-N 442.397 4.899 0 50 IJAA Cc1c(S(=O)(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)oc2ccc(F)cc12 471121907 VDULSWGCPGLYJM-UHFFFAOYSA-N 441.362 4.750 0 50 IJAA O=C(c1ccccc1)N1CCC(NC(=O)N2C[C@H](c3ccccc3)[C@@H]3CCCC[C@H]32)CC1 486781251 RPYCNXMHXHHQLJ-ISJGIBHGSA-N 431.580 4.659 0 50 IJAA O=S(=O)(C1=Cc2ccc(OC(F)F)cc2CC1)N1CCC(c2ccccc2F)CC1 1474983889 IZJCXLHCKAPYNX-UHFFFAOYSA-N 437.483 4.924 0 50 IJAA COc1cc(NS(=O)(=O)c2cc(Br)c(C)cc2C)c(OC)cc1Cl 1775971153 HIWBJPOHQDXJRF-UHFFFAOYSA-N 434.739 4.537 0 50 IJAA O=C(NC[C@@H]1[C@@H](C2CC2)CCN1c1nc2ccc(F)cc2o1)[C@H](Cc1ccccc1)C1CC1 1875337366 YGLAXKAAIIXXRP-CQOQZXRMSA-N 447.554 4.957 0 50 IJAA CC(C)CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3COc4ccccc4O3)n2)cc1 2325716895 QFUPYCSANZWLNO-HXUWFJFHSA-N 437.521 4.573 0 50 IJAA CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)cc1 1185477 FEEHIRVUVQEXJE-UHFFFAOYSA-N 444.466 4.915 0 50 IJAA O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc(Cl)cc1 2625386 BYRPHFHXZFBCPX-UHFFFAOYSA-N 435.940 4.773 0 50 IJAA Cc1c(Br)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1C 2759800 ACKQAXYWUQVXQW-UHFFFAOYSA-N 430.146 4.781 0 50 IJAA Cc1cc(NC(=O)COc2ccc(C(=S)N3CCCC3)cc2)ccc1Br 2853670 NVPQUMLCFMGUMN-UHFFFAOYSA-N 433.371 4.546 0 50 IJAA O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2Cl)C3=O)cc1 3097056 BLUIHOPCBYOYOY-UHFFFAOYSA-N 440.238 4.723 0 50 IJAA Cc1nc2cc(C(=O)N3CCC[C@](CO)(Cc4ccccc4)C3)ccc2n1-c1ccccc1 12305409 KZOXEKSOXHPWMR-NDEPHWFRSA-N 439.559 4.791 0 50 IJAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H]3c3nc4ccccc4s3)CCC(=O)N2)cc1 12338050 NYFNIGKKBLNPBS-RLWLMLJZSA-N 447.604 4.940 0 50 IJAA Cc1c(C(=O)N(C)[C@@H]2CCOC2)sc2ncnc(NCc3cc4ccccc4s3)c12 12511186 GGMBFIRANGYABE-OAHLLOKOSA-N 438.578 4.687 0 50 IJAA COC(=O)c1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 15000986 KRHVUGHYAUOQDI-UHFFFAOYSA-N 446.528 4.850 0 50 IJAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 17823668 ZTJMXKJXJKCFMB-ZLNRFVROSA-N 448.906 4.708 0 50 IJAA CCOc1cc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)ccc1O 20149502 OJCNDFDLLGUWQW-FQEVSTJZSA-N 438.597 4.591 0 50 IJAA C[C@H](NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1nc2ccc(Cl)cc2[nH]1 732540506 FMIJUJAMKAQWRW-ZDUSSCGKSA-N 444.878 4.508 0 50 IJAA Cc1nn(C(C)C)cc1-c1nc(-c2ccc(N(C)C)c(F)c2)nn1[C@@H](C)c1ccncc1 1875347668 BPFFEMSMGMMNGX-KRWDZBQOSA-N 433.535 4.907 0 50 IJAA Cc1ccc2c(Cc3nc(-c4ccc(N(C)C)cc4F)nn3CC(C)(C)CO)c[nH]c2c1 1875347779 SHONNNXJELTRQR-UHFFFAOYSA-N 435.547 4.549 0 50 IJAA Cc1cc(NC(=O)c2cnnc(-c3ccccc3)c2)c[nH]c1=NCc1ccc(Cl)cc1 1875351987 PBHOSOFWPLBGJK-UHFFFAOYSA-N 429.911 4.787 0 50 IJAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1C[C@H](CCN)c2ccccc21 2325776346 BJXZOMMJUWNDMH-INIZCTEOSA-N 443.378 4.818 0 50 IJAA Cc1cccc(-c2ccc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)c2)c1 1124428 RNWYMVBEKQZBTD-UHFFFAOYSA-N 437.561 4.570 0 50 IJAA CCCCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1777491 FNQHGJAKSWSQEQ-HSZRJFAPSA-N 442.515 4.712 0 50 IJAA CCOC(=O)c1sc(NC(=O)CCCOc2ccc(C)cc2)c(C(=O)OCC)c1C 4290195 ACBMSZJFKCVXEL-UHFFFAOYSA-N 433.526 4.516 0 50 IJAA Cc1ccc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)c(C)c1 12431378 BTSFHSXSLZDTOG-UHFFFAOYSA-N 447.667 4.577 0 50 IJAA C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C1 12633007 XGKRPLHQVQUTQL-GASCZTMLSA-N 430.961 4.566 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2cc(C(C)C)no2)c1 12762686 QPMDRJYFCLESHO-UHFFFAOYSA-N 441.572 4.522 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccc3cccnc23)CC1 14960106 WKJMEHOPRBJVII-UHFFFAOYSA-N 441.535 4.529 0 50 IJAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)N=C(Nc2nc3ccccc3o2)N1 19874510 WDAWQEFFEVVLMI-QFIPXVFZSA-N 441.466 4.992 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1cccc(Cl)c1 239159708 MQPCKZSOBXSWJZ-WRFANHODSA-N 445.924 4.625 0 50 IJAA COCCn1cc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 252508730 XRZIQQKJAHJZBK-DEOSSOPVSA-N 438.531 4.878 0 50 IJAA Cc1cc(-c2cc(-c3nc(-c4cnc5cnccn45)no3)c3c(C)noc3n2)c(C)s1 445641002 VXKPODSJHYLYIR-UHFFFAOYSA-N 429.465 4.636 0 50 IJAA O=C(NC[C@@]1(Cc2ccc(F)cc2)CCC[C@@H]1O)Nc1ccc(OCC(F)(F)F)cc1 1475931073 JMZPQAPQQVZFBF-FPOVZHCZSA-N 440.437 4.662 0 50 IJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4C[C@@H](C)[C@H](C(C)=O)[C@@]4(C)C[C@@H](OC(C)=O)[C@H]32)C1 1772492837 MUKWHGGWGASXHY-XNGGUFJRSA-N 432.601 4.954 0 50 IJAA Cn1ncc(NC(=O)c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c1Cc1ccccc1 2325825341 NDNLOYGPVJGEAK-UHFFFAOYSA-N 432.524 4.514 0 50 IJAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 676820 YIASIDWOFSVGSM-LJQANCHMSA-N 444.597 4.782 0 50 IJAA O=Cc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(Br)cc12 1126576 YQNLRVNSHVAVNW-UHFFFAOYSA-N 425.204 4.874 0 50 IJAA Cn1ncc2c1ncn1nc(-c3ccc(COc4ccc(Cl)cc4Cl)cc3)nc21 2802681 KUSZUYBTQLKGDS-UHFFFAOYSA-N 425.279 4.564 0 50 IJAA O=C(CCC1CCN(Cc2cc3ccccc3o2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 11813539 WPKDDBGLLIRLCS-RUZDIDTESA-N 445.607 4.816 0 50 IJAA OC[C@@]1(Cc2cccc(Cl)c2)CCCN(Cc2sc(N3CCCC3)nc2Cl)C1 12613169 CLZYVPWFMUHSAU-OAQYLSRUSA-N 440.440 4.867 0 50 IJAA COc1cc(C)c(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1C 15002657 PUTZKSOJSNOYFD-NRFANRHFSA-N 440.657 4.670 0 50 IJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1cc2cc(F)ccc2[nH]1 299767386 KLQUZZUHAPOACR-HHHXNRCGSA-N 443.522 4.748 0 50 IJAA COc1cccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2C)c1OC 328596893 BHUKUYSWHZTYJI-NRFANRHFSA-N 436.533 4.552 0 50 IJAA C[C@@H](NC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)c1ccc2c(c1)CCCC2 446582630 OQXTYRYGLHGVLO-VLIAUNLRSA-N 443.473 4.852 0 50 IJAA COc1ccc(OC)c([C@@H]2C[C@H]2C(=O)N[C@H](c2ccccc2)c2nc3ccccc3n2C)c1 472463624 FSPCBCCVSPHALH-PIBDYAPNSA-N 441.531 4.600 0 50 IJAA C[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)c1nccs1 754735623 VCXAZBAXGHMBTI-OAHLLOKOSA-N 431.517 4.663 0 50 IJAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc4c(c3F)CCNC4=O)c2c1 791354878 CWFAIGVQBNFLEI-UHFFFAOYSA-N 425.463 4.888 0 50 IJAA Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1 678708 ACOHKHTVLQDOBL-UHFFFAOYSA-N 439.903 4.648 0 50 IJAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(OC)c2)c1 1067541 WTMRSGPNHKUZPF-UHFFFAOYSA-N 431.444 4.738 0 50 IJAA CC(=O)COC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(C)c(C)c4)cc3C2=O)cc1 1158094 UHCHUSNOSTWOBW-UHFFFAOYSA-N 443.455 4.642 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 1208485 FMEAKKZXEXZDEA-UHFFFAOYSA-N 439.265 4.980 0 50 IJAA Cc1cccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 2886242 OUROXCOIJXRXRL-UHFFFAOYSA-N 437.005 4.641 0 50 IJAA COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)cc2c1OCO2 12218761 VUKWCGNZFPPUPS-UHFFFAOYSA-N 434.521 4.713 0 50 IJAA O=C1CS[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N1c1ccc(F)cc1 12375513 CLPVCGRHJNNNMO-HSZRJFAPSA-N 438.911 4.959 0 50 IJAA COc1cccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)c1 12712269 UWMSOQXLAYIMAK-AREMUKBSSA-N 436.596 4.537 0 50 IJAA COC(=O)[C@@](O)(c1cc(C)c(NC(=O)Nc2cccc(Cl)c2)c(C)c1)C(F)(F)F 22018926 DQUWOWCAFSANCP-SFHVURJKSA-N 430.810 4.524 0 50 IJAA O=C(Oc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(c1ccccc1)c1ccccc1 101903480 NEYYNMLFMBFZSA-KZHJIPFUSA-N 449.506 4.736 0 50 IJAA COC(=O)c1c(F)cc(NC(=O)N(Cc2cccc(C)c2)Cc2ccccn2)cc1F 225785003 SNUYIOQGSUDEBP-UHFFFAOYSA-N 425.435 4.689 0 50 IJAA O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 239159562 MIUNNSDNXBZMPS-WBSWUYOYSA-N 447.362 4.545 0 50 IJAA COC(=O)COc1cccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)c1 263586250 RRRFCIPJHVEITR-NRFANRHFSA-N 440.499 4.716 0 50 IJAA biogenic O=C(Nc1ccccc1CS(=O)(=O)c1ccccc1)c1cncc(-c2ccccc2)c1 466357228 MMVFIKNKVJLIQO-UHFFFAOYSA-N 428.513 4.975 0 50 IJAA COC(=O)c1ccc(C)nc1N1CC2(CCC(NC(=O)C3(CC(C)C)CCCC3)CC2)C1 1875338353 USYARMRDVHHFSC-UHFFFAOYSA-N 441.616 4.648 0 50 IJAA COc1cc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc(OC)c1OC 715003 PGYPFHOIQRWRSK-UHFFFAOYSA-N 427.526 4.781 0 50 IJAA CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCCC3 2361282 ULUGDOOUGFUQNZ-UHFFFAOYSA-N 427.595 4.704 0 50 IJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CSc2ccccc2)o1 2708448 LHYYWVXXVAKPSP-UHFFFAOYSA-N 427.478 4.628 0 50 IJAA CCOC(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3130870 YHBOZYFBKLJSRQ-VIFPVBQESA-N 439.579 4.722 0 50 IJAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C 8426267 TZTCYUFFWMCVPR-IWIPYMOSSA-N 442.540 4.743 0 50 IJAA COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)c(OC)c2)N(c2ccccc2)C3=O)cc1 9380274 VJDDYLRGUUCFEM-RUZDIDTESA-N 441.487 4.852 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)CCc2ccccc2F)C1)NCc1ccccc1Cl 11933771 GATWIMRSRFTBIK-GOSISDBHSA-N 430.951 4.747 0 50 IJAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccoc2)CC1 12281392 KQWANHNTTNPAMM-AREMUKBSSA-N 429.564 4.803 0 50 IJAA Cn1cnnc1Sc1ccc(CN2CCC[C@@H](C(=O)c3cccc4ccccc34)C2)o1 12458367 ZIQNWUQJZJMKEF-GOSISDBHSA-N 432.549 4.807 0 50 IJAA CN(CC12CC3CC(CC(C3)C1)C2)[C@H]1CCC(=O)N(CCOc2ccc(F)cc2)CC1 14991314 IXMZZXZJFOPGDQ-GKWUYRECSA-N 428.592 4.734 0 50 IJAA Cn1cc(CNCc2ccccc2-n2cncn2)c(-c2ccc(Oc3ccccc3)cc2)n1 55225922 NQZJTSSHRQIUAF-UHFFFAOYSA-N 436.519 4.750 0 50 IJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)N(c4ccccc4)O[C@H]3C2=O)cc1 230057607 IXPCHQBOAOQVFT-RBZQAINGSA-N 446.478 4.666 0 50 IJAA CN(C(=O)OC(C)(C)C)c1ccc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)s1 253420414 WWDMYRMDHVGBTA-UHFFFAOYSA-N 443.569 4.788 0 50 IJAA COc1ccc(OC)c(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)C2)c1 253426983 KGNWZDGFYUQEQE-HSZRJFAPSA-N 436.533 4.552 0 50 IJAA C[C@H]1CN(C)c2ccccc2N(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C1 460334065 IQRKVWFPRYOYGL-INIZCTEOSA-N 447.539 4.868 0 50 IJAA O=C(c1ccc(O[C@H]2CCOC2)cc1)N1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1 790067324 PHFYHEXXWLKNGZ-SANMLTNESA-N 443.543 4.645 0 50 IJAA O=C(Nc1cccc(C(=O)N2Cc3ccccc3[C@H](n3cccn3)C2)c1)c1ccc(F)cc1 1875259244 PCNYBFZTHZQREX-XMMPIXPASA-N 440.478 4.520 0 50 IJAA O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1)[C@@H]1CCCN(c2cnccn2)C1 2325720751 PVWZCGQSYRQJDC-OAHLLOKOSA-N 443.429 4.538 0 50 IJAA CC1=NN(C(=O)c2cccc(COc3ccc4ccccc4c3)c2)[C@](O)(C(F)(F)F)C1 652604 SVJPEGLCJVRWLW-JOCHJYFZSA-N 428.410 4.892 0 50 IJAA CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1203296 FCUUVWQDIUNVEE-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 1300399 FKXURXKEQXFSRB-UHFFFAOYSA-N 439.899 4.909 0 50 IJAA Cn1nc(C(F)(F)F)cc1-c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2730653 YKXVDKCVGRVYKO-UHFFFAOYSA-N 439.854 4.599 0 50 IJAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)c1ccc(F)cc1)C2 12035838 AGKJCNURFXKYPV-UHFFFAOYSA-N 437.467 4.553 0 50 IJAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4ccncc4)CC3)cc2)c1 12319510 HIVYOVMHNPUJTN-BJMVGYQFSA-N 425.532 4.948 0 50 IJAA O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 15746367 NFBFVIMXGDDMJI-UHFFFAOYSA-N 444.362 4.661 0 50 IJAA COc1ccc(C2=NN(C(C)=O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1OC 170614192 WFCCZTMASXHIIH-SFHVURJKSA-N 439.899 4.612 0 50 IJAA Cc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccccc2-c2ncc3n2CCCC3)cc1 408515596 AYYNNQQAQODBDI-SFHVURJKSA-N 448.592 4.894 0 50 IJAA C[C@@H]1CN(Cc2ccccc2)CC[C@H]1NCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 481193372 UYMMYXWWTNRDFF-DNVCBOLYSA-N 439.909 4.798 0 50 IJAA CC(=O)c1cn([C@H](C)C(=O)NCc2c(C)nn(-c3ccc(F)cc3)c2C)c2ccccc12 670437694 LIIRSKJUJCBJKS-QGZVFWFLSA-N 432.499 4.663 0 50 IJAA Cc1nnc2n1CCC[C@H]2NC(=O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12 1875254397 WNASYFFELKIXRR-XMMPIXPASA-N 448.530 4.857 0 50 IJAA CCOc1ccccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Br 1875318009 AHHAIPCAPFXGJU-UHFFFAOYSA-N 425.131 4.955 0 50 IJAA C[C@H]1C[C@@H](N(C)c2ncnn3c(Br)ccc23)CCN1Cc1ccc(Cl)cc1 1875381351 RMNBDUHBNQYDPN-YOEHRIQHSA-N 448.796 4.635 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c(C)c1 655546 IEHIVPKTQXNLAP-QHCPKHFHSA-N 445.416 4.939 0 50 IJAA Cc1ccc(C)c(OCC(=O)Nc2ccc(NC(=O)COc3cc(C)ccc3C)cc2)c1 675094 FZOYMHGIUXWVIU-UHFFFAOYSA-N 432.520 4.955 0 50 IJAA O=C(Nc1cccc(Br)c1)c1ccccc1NS(=O)(=O)c1ccccc1 1073171 YKDHGEXXOHADCV-UHFFFAOYSA-N 431.311 4.502 0 50 IJAA O=C(NC(=S)Nc1ccccc1OC(F)F)c1cccc(OCc2ccccc2)c1 1076836 KIIGYVLIWGNPDN-UHFFFAOYSA-N 428.460 4.994 0 50 IJAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1Br 1197549 WGERTQJZWXFIIO-UHFFFAOYSA-N 425.282 4.962 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2OC)sc2c1CCCC2 1218399 AGJKFOTVPGUMDF-UHFFFAOYSA-N 438.343 4.827 0 50 IJAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)cc1OC 1461219 ZWBFTXFKFZPEAO-ZCDVPAHGSA-N 425.525 4.989 0 50 IJAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)c1 2915237 OGIYHRCVPCNDAL-BJKOFHAPSA-N 426.451 4.639 0 50 IJAA COc1ccccc1NC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCC2 15659795 DXZIVWGWBQAVOY-UHFFFAOYSA-N 433.744 4.806 0 50 IJAA C[C@@H](Cc1cccnc1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 19836226 OEOGTMTXLSTSFR-SFHVURJKSA-N 439.991 4.510 0 50 IJAA COCCn1cc(CCC(=O)N[C@@H]2CCCc3c2[nH]c2ccc(OC)cc32)c2ccccc21 252497082 PYMVVTNTBPRNBZ-XMMPIXPASA-N 445.563 4.904 0 50 IJAA FC(F)(F)c1ccc2sc(N3CCOC[C@@H]3c3ncnn3Cc3ccccc3)nc2c1 253419284 GJYCYMMCYABYRG-QGZVFWFLSA-N 445.470 4.533 0 50 IJAA CN1CCC(=O)Nc2cc(C(=O)Nc3ccc(O)c(-c4nc5ccccc5s4)c3)ccc21 770079524 LMWBBVZHWBFHMD-UHFFFAOYSA-N 444.516 4.700 0 50 IJAA C[C@@H](c1ccccc1)N(C(=O)CC1(Cn2cnnn2)CCCCC1)[C@@H]1CCOC(C)(C)C1 888103941 MMRFRZDMHSAVJN-RBBKRZOGSA-N 439.604 4.561 0 50 IJAA CC[C@@H](CC1CCCCC1)C(=O)N1CCCC[C@@]2(CCN(c3cc(O)nc(C)n3)C2)C1 1875336601 HVRDLSRYXOBSQW-OFVILXPXSA-N 428.621 4.696 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 839847 DOXYKQHDLOKLDU-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2285977 TZYREOVNZSVVRX-QFIPXVFZSA-N 449.503 4.672 0 50 IJAA COc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2cc(C)ccc2C)cc1 2818522 PKONRXHBLKUGAD-DEOSSOPVSA-N 445.515 4.792 0 50 IJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(F)cc2Cl)sc2c1CCCC2 2841844 NAYRVCVNKSRAJT-UHFFFAOYSA-N 440.949 4.723 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1ccccc1NS(=O)(=O)c1cccc2cccnc12 6270551 FLCMFIIURRQXSL-UHFFFAOYSA-N 437.908 4.941 0 50 IJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OC2CCCC2)c1)C(=O)c1cccc(Cl)c1 11909628 CZDWXRSIZBYGHU-QHCPKHFHSA-N 440.971 4.973 0 50 IJAA Cc1ccccc1CCN1CCC(CN(C(=O)c2n[nH]c3c2CCC3)C2CCCC2)CC1 11935168 WKDHSEJGSBXSHQ-UHFFFAOYSA-N 434.628 4.546 0 50 IJAA O=C(CCc1nc2ccccc2s1)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F 12092267 VDZACNRQXSEDOR-QGZVFWFLSA-N 438.503 4.887 0 50 IJAA Cc1c(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)sc2ncnc(NCCc3ccccn3)c12 12128509 GVKWKTHLXPBQSA-ROUUACIJSA-N 435.597 4.702 0 50 IJAA COCc1ccc(CN2CCOc3ccc([C@H](O)c4c(F)cccc4Cl)cc3C2)o1 14997606 OYQQKFNORHDOPV-QHCPKHFHSA-N 431.891 4.695 0 50 IJAA C[C@H]1CN(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C[C@@H](C)O1 225364772 WEDDPBQCCHZMJM-VXRDPFSMSA-N 443.591 4.919 0 50 IJAA O=C(N[C@@H](Cc1cccc(Br)c1)CC1CC1)c1cc2ccccc2c(O)n1 475846077 GTASNCQPPVPJFU-GOSISDBHSA-N 425.326 4.844 0 50 IJAA NC(=O)[C@@]1(c2ccccc2)CCN(C(=O)N[C@H](CCCc2ccccc2)c2ccccc2)C1 1311594598 UGVDAIASVRJFTH-NAKRPHOHSA-N 441.575 4.589 0 50 IJAA C[C@@H](OC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(=O)c1c[nH]c2ncccc12 2325718440 INOZYUDIOGKMNF-LOWQCSRCSA-N 431.423 4.717 0 50 IJAA CN1CCCN(c2ccc(-c3noc(-c4ccc5c(c4)CCC[C@H]5N)n3)cc2Cl)CC1 2325821998 VHJDZAUJTVPHEZ-OAQYLSRUSA-N 437.975 4.535 0 50 IJAA Cc1ccccc1C(=O)/N=c1\sc2c(n1CC(=O)N(c1ccccc1)C(C)C)CCCC2 624268 TURCEHJILWRXHN-RQZHXJHFSA-N 447.604 4.920 0 50 IJAA O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 1072337 RQRAICTXEJDNDB-SNVBAGLBSA-N 428.113 4.748 0 50 IJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 1073649 GKKVKEKJCBVXJU-UHFFFAOYSA-N 442.471 4.958 0 50 IJAA O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 1131828 GMZJTOKYVCTQJC-UHFFFAOYSA-N 449.359 4.767 0 50 IJAA C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccc1)c1ccccc1 1159713 SWQANVMFPNJFJP-LJQANCHMSA-N 443.572 4.609 0 50 IJAA Cc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 1206600 UOHIBLQBUBAFPD-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1O[C@H](C)C(=O)OC 1464194 MTUWOGYJQIUGJS-OAHLLOKOSA-N 438.476 4.514 0 50 IJAA biogenic CCn1c2ccccc2c2cc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)ccc21 2849776 JWFPHFSPJCCAAT-UHFFFAOYSA-N 425.488 4.829 0 50 IJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Nc3ccc(SC)cc3)C2)c1 12469164 DNWLHCWPWOFNRD-SFHVURJKSA-N 441.597 4.758 0 50 IJAA CCC(CC)C(=O)N(Cc1cc2ccc(OC)cc2nc1N1CCCC1)C[C@@H]1CCCO1 14987666 LKVOGUWWFLBFAH-QHCPKHFHSA-N 439.600 4.787 0 50 IJAA Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCOCC3)no2)cc1 15859649 CJPAWSBOMQPPPV-XMMPIXPASA-N 433.552 4.577 0 50 IJAA O=C(Nc1ccccc1Oc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 16487745 XHKXNJILMDZVQQ-UHFFFAOYSA-N 436.533 4.518 0 50 IJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O 19634354 BPRXXFLTPKUBSG-MPIRFRCKSA-N 441.549 4.591 0 50 IJAA COc1ccc(C[C@@](O)(c2ccc(OC)cc2)c2ccc(OCCCN(C)C)cc2)cc1 95918114 QNOSLESFZJJANH-HHHXNRCGSA-N 435.564 4.513 0 50 IJAA CCc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1 101128501 BHJVZWFKFWCOLG-KRWDZBQOSA-N 437.348 4.560 0 50 IJAA Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)cc1 263619364 YJPSNYUMMDLVQC-KRWDZBQOSA-N 441.260 4.773 0 50 IJAA O=C(c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)N1CC[C@@H](c2ccc(F)cc2)C1 484772306 UORNHLOJCWHEMR-QGZVFWFLSA-N 448.881 4.909 0 50 IJAA Cc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)NCc2ccc(CN(C)C)c(F)c2)c1 1875254445 YFOJWRYAQMYAHY-SANMLTNESA-N 449.570 4.641 0 50 IJAA COc1ccc(Cc2nc(-c3cc4cc(Br)ccc4[nH]c3=O)no2)c(Cl)c1 2325863768 VZPXWOZFMXLEKB-UHFFFAOYSA-N 446.688 4.593 0 50 IJAA Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1C 2751276 XDZOESCLANRZKN-DEOSSOPVSA-N 435.907 4.854 0 50 IJAA CN(c1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)S(C)(=O)=O 2858040 JIWFZWZDOSWPSH-UHFFFAOYSA-N 430.913 4.780 0 50 IJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2C)c1 2884740 AAFMGEPWLXGSST-UHFFFAOYSA-N 428.941 4.688 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cccc(Cl)c2)cc1 2986806 CMIAMNPGQRFQPT-UHFFFAOYSA-N 437.005 4.641 0 50 IJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccnc(Cl)c1 12585938 XWWGVVJPCNDDOV-QGZVFWFLSA-N 439.909 4.781 0 50 IJAA CCN(Cc1c(C)nn(C(C)C)c1C)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 12595196 PYWXQKKERZYCCV-DEOSSOPVSA-N 426.649 4.866 0 50 IJAA COc1ccc(-n2ccc(-c3sc(NCc4cccc(OC)c4OC)nc3C)n2)cc1 14999627 VJIQYFHTUSWRLJ-UHFFFAOYSA-N 436.537 4.942 0 50 IJAA COc1ccc(CN(C(=O)c2cc3c([nH]c2=O)CCCC3)C2CCCC2)cc1OC(C)C 15000173 UQGVEXFJQKWIRA-UHFFFAOYSA-N 438.568 4.635 0 50 IJAA O=C(c1cccc(-c2ccco2)c1)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 55281113 PWMKISURJSQCLO-DEOSSOPVSA-N 433.527 4.513 0 50 IJAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 226826085 PRWRJGNDJHHWEO-ICDZXHCJSA-N 426.516 4.971 0 50 IJAA C[C@@H](Cc1cccc(O)c1)NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 427630049 QGUZKJSALOEAEN-SBUREZEXSA-N 436.939 4.654 0 50 IJAA O=C(O)[C@@H]1CS[C@@H](c2ccncc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527805 CMKZMTNNTXKISG-VXKWHMMOSA-N 432.501 4.531 0 50 IJAA O=C(NCC1CCN(C(=O)CCc2csc3ccccc23)CC1)OCc1ccccc1 1875263720 XNNHFDUVWYNFLT-UHFFFAOYSA-N 436.577 4.999 0 50 IJAA COC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1[C@@H](C(=O)OC)CC2 950160 IDBHWRUSWYXQDS-VIFPVBQESA-N 443.308 4.688 0 50 IJAA Cc1cc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)c(C)cc1Br 1066532 ZCVACOGCZJFXCC-UHFFFAOYSA-N 445.357 4.710 0 50 IJAA CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1147232 RAWLYDIERFNDRF-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA Cc1cccc(CN(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1161811 LXLFNVVESAXAMV-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA C[C@H](C(=O)NCCC1=CCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2815733 KWOJHQMNZFTJOV-LJQANCHMSA-N 442.581 4.640 0 50 IJAA O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)NC1CCCCC1 2996816 CZJVASODUAUQNE-UHFFFAOYSA-N 444.384 4.929 0 50 IJAA Clc1ccccc1[C@@H]1OCCOCCOCCOCCO[C@H]1c1ccccc1Cl 4577029 ZWBDHJPYSSIFKP-VXKWHMMOSA-N 441.351 4.872 0 50 IJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN([C@@H]2CCSC2)CC1 11881437 XNYMGECCKLJTOT-TZIWHRDSSA-N 432.630 4.788 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)CCc2ccccn2)C1)Nc1ccc(C(F)(F)F)cc1 12320090 UNUQJUMOCGLUEE-QGZVFWFLSA-N 433.474 4.691 0 50 IJAA Cc1nc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)sc1C 12472647 VTUSMRZGXRELMX-UHFFFAOYSA-N 449.620 4.776 0 50 IJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CC2=CSC3=NCCN23)C1 14949771 BQPDUKADIWETBP-LJQANCHMSA-N 447.560 4.550 0 50 IJAA C[C@@H](NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)c1nccs1 14971525 NGSDBNPXYNJSNX-LJQANCHMSA-N 435.593 4.720 0 50 IJAA Clc1ccccc1-c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1 22752468 HONOJIBUFCJXNC-UHFFFAOYSA-N 427.957 4.510 0 50 IJAA COc1cccc(-c2nc(CN3CCN(c4ccccc4Cl)CC3)c(C)o2)c1OC 55153825 QHZOYTAGBGRBGC-UHFFFAOYSA-N 427.932 4.643 0 50 IJAA CC(=O)Nc1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cc1 82039317 AOPLDTRJAXAWAF-XMMPIXPASA-N 444.535 4.826 0 50 IJAA CCCSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccccc1-2 100535233 JJXSJCPOPHZARU-FQEVSTJZSA-N 446.536 4.744 0 50 IJAA C[C@H](c1ccncc1)N1CCC(NC(=O)Cc2csc(-c3ccccc3Cl)n2)CC1 439766649 AICMEDIQYMXHPB-MRXNPFEDSA-N 441.000 4.743 0 50 IJAA O=C(NCC[C@H](c1ccccc1)c1ccco1)c1cccc(OCC(=O)N2CCCCC2)c1 670433916 CPXGHLGYLRRFRW-XMMPIXPASA-N 446.547 4.623 0 50 IJAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)ccc1O 888090640 LYCJXZIDFROFHP-HSZRJFAPSA-N 445.519 4.861 0 50 IJAA CCCCOc1ccc(-c2nc(-c3cccc(S(C)(=O)=O)c3)nn2C23CC(C2)C3)cc1 1875349310 SZXQKBVDQAFUHF-UHFFFAOYSA-N 437.565 4.704 0 50 IJAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1ccccc1F 1837525 QOBGCIFNPUWUPK-UHFFFAOYSA-N 438.886 4.952 0 50 IJAA COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)c(C)c1 2829779 MTVXMXBHBLXYBN-XDHOZWIPSA-N 436.851 4.792 0 50 IJAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)c(OC)c2)cc1Br 2840532 NBPHBLBCPNXPAN-UHFFFAOYSA-N 435.318 4.703 0 50 IJAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCn2ccnc2C)cc1 11663268 BJESYJVFMIGYKG-AREMUKBSSA-N 428.536 4.636 0 50 IJAA Cc1cc(C)c(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c(Cl)c1 11905609 CJBUSGVRGWONRB-UHFFFAOYSA-N 427.957 4.670 0 50 IJAA COCc1ccc(CN2CCC[C@H](C(=O)Nc3ccc(-c4cccc(OC)c4)cc3)C2)o1 12578535 BMLKHAXNBJFFTL-NRFANRHFSA-N 434.536 4.952 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2sccc2C)CC1 12612767 ZMVBGOLXYIYUTE-HSZRJFAPSA-N 426.626 4.898 0 50 IJAA COc1cc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc(OC)c1O 15070998 UJRULFQESCNCOM-IBGZPJMESA-N 437.515 4.694 0 50 IJAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)n2)ccc1C 16647901 LUAHUBQQQRHAHA-IBGZPJMESA-N 446.551 4.692 0 50 IJAA CCOc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC)cc1 19638380 NETAIGRLCRCOII-SJORKVTESA-N 443.521 4.514 0 50 IJAA O=C(NC[C@H]1CCCO1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 33615291 MGFKOJWQHKROIX-HWEDYNCSSA-N 442.515 4.545 0 50 IJAA O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 585662410 ZFAAZMIOHJNKGD-UHFFFAOYSA-N 428.532 4.769 0 50 IJAA in-vitro NC(=O)c1cccc(CN(C(=O)c2ccc(COc3ccc(Cl)cc3)cc2)C2CC2)c1 1460162678 AIPZODNVGYQHNG-UHFFFAOYSA-N 434.923 4.823 0 50 IJAA CN1CCCCC[C@H]1C(=O)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 12247348 MVTORXXUUADGKU-SANMLTNESA-N 435.612 4.849 0 50 IJAA CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)c2ccccc21 12435384 WVWAHUOFGJRPGC-UHFFFAOYSA-N 441.579 4.876 0 50 IJAA Fc1ccc(-n2cc(CN(CC3CCN(C4CCCC4)CC3)C[C@@H]3CCCO3)cn2)cc1 12710250 QPTGQLRKAKLCFF-SANMLTNESA-N 440.607 4.647 0 50 IJAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1Br 16027537 AKJAUMJOQDRWGG-UHFFFAOYSA-N 437.293 4.617 0 50 IJAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)NC(C)C)cc1 19833806 KXKQUROHTCDZPZ-STZFKDTASA-N 438.911 4.904 0 50 IJAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1Cl 22130616 QSVBROQXSOISGX-UHFFFAOYSA-N 435.332 4.724 0 50 IJAA COc1ccc(-c2n[nH]cc2C(=O)NC[C@H](Nc2cccc(OC)c2)c2ccccc2)cc1 1875265103 AKJGDQPRPNVLCI-DEOSSOPVSA-N 442.519 4.677 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1 679831 MBRZDMHIRRMGRS-UHFFFAOYSA-N 438.709 4.818 0 50 IJAA COc1cc(C(=O)Nc2nc3ccc(C)cc3s2)c(Br)c(OC)c1OC 951555 PCXARBVYNOFVGT-UHFFFAOYSA-N 437.315 4.645 0 50 IJAA CCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 1055758 HYFCFFRFSCUWHU-UHFFFAOYSA-N 435.549 4.603 0 50 IJAA O=C(O)CCSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1 1068724 VEIQEBSULUACED-UHFFFAOYSA-N 440.912 4.615 0 50 IJAA CCCCNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 2757617 ZTPBHMKQJYTDFV-DZGCQCFKSA-N 445.283 4.836 0 50 IJAA CCOc1ccc(N2C[C@H](C(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1 2853772 FRIBOLQUCOIFDK-MRXNPFEDSA-N 445.357 4.710 0 50 IJAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc4ccccc34)cc2)CC1 8721757 WFXLROOCJWPSQR-NTEUORMPSA-N 434.561 4.912 0 50 IJAA CN1CC[C@]2(CCN(Cc3cn(Cc4ccccc4)nc3-c3cc4ccccc4o3)C2)C1 12710369 SUOIAZFVHYNZNZ-MHZLTWQESA-N 426.564 4.872 0 50 IJAA COc1ccc(NC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 16345782 QRLOLPCWRMNSNF-UHFFFAOYSA-N 431.536 4.643 0 50 IJAA CCN(Cc1nc2ccccc2n1CC)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 19300719 FXDABLPJVQIRHV-HSZRJFAPSA-N 434.628 4.841 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc4c(c3)OCO4)C2=C1O 409413724 GNQUKSKWQQUIOF-QFIPXVFZSA-N 429.476 4.801 0 50 IJAA O=C(NCc1ccc(-n2ccnc2)cc1)NCc1cccc(COCc2ccccc2)c1 921202063 WOEYWKNRQOXCSY-UHFFFAOYSA-N 426.520 4.589 0 50 IJAA CCCC[C@H]1C(=O)N(C)CCN1C(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12 952963445 KALOVKQPPBYXFS-QFIPXVFZSA-N 434.536 4.793 0 50 IJAA CC(C)c1ccc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(F)(F)F)c1 1875343654 PSSPHDOYIGOIKQ-FPOVZHCZSA-N 443.531 4.746 0 50 IJAA Cc1cc(C(F)F)n2ncc(-c3nc(COC(C)C)nn3Cc3cccc(Cl)c3)c2n1 1875348847 DTHMUBSUVPWALD-UHFFFAOYSA-N 446.889 4.861 0 50 IJAA O=C(COc1ccc(C(=O)c2ccccc2Cl)cc1)NCc1coc(-c2ccccc2)n1 2325736152 JMNBPWFBSWDGRI-UHFFFAOYSA-N 446.890 4.921 0 50 IJAA O=C(COc1ccc(Br)cc1)NC(=S)Nc1cc(Cl)ccc1Cl 678423 HVKRLGYPSRXWHP-UHFFFAOYSA-N 434.142 4.648 0 50 IJAA CCc1ccccc1N(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccccc1 817165 NXAKDPBOHOSVPJ-UHFFFAOYSA-N 428.941 4.736 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1F 1064087 DYFDZRCFYBTNKS-UHFFFAOYSA-N 449.349 4.906 0 50 IJAA Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(NC(=O)c2ccccc2)c1 1128822 AGEDDPFSXAXZNT-UHFFFAOYSA-N 440.532 4.903 0 50 IJAA COc1ccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2cc(C)ccc2C)cc1 2818523 PKONRXHBLKUGAD-XMMPIXPASA-N 445.515 4.792 0 50 IJAA Cn1cc(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)c2ccccc21 12154625 FXPCWUGKXAVKEV-HXUWFJFHSA-N 435.641 4.536 0 50 IJAA COCCNc1ncnc2sc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)c(C)c12 14965201 LITJAPQLYICQBB-FQEVSTJZSA-N 446.576 4.772 0 50 IJAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)[C@H]2CCCO2)C2CC2)c1 14982790 ZHPXLTXTVJWIOC-XMMPIXPASA-N 446.547 4.897 0 50 IJAA CC(C)Oc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)[C@H]2CCCCNC2=O)cc1 14991600 IBGNAEZHHYZRPT-UXZSZYKQSA-N 440.971 4.838 0 50 IJAA O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cccc(COc2ccccc2)c1 15988004 WODRIMAJEAYGJM-UHFFFAOYSA-N 440.908 4.744 0 50 IJAA CC[C@H](C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 19644013 FCIBMLMNAORQOE-KRWDZBQOSA-N 445.654 4.520 0 50 IJAA O=C(Oc1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 238997279 ADCXVHABALUTMP-SGEJCHJDSA-N 435.479 4.617 0 50 IJAA Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)C2Cc4ccccc4C2)C3)cc1 469388521 MALMNOGJMASKMX-UHFFFAOYSA-N 425.532 4.939 0 50 IJAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)cc2)CC1 1775976148 KGSCROIOAHVKNJ-SFTDATJTSA-N 432.973 4.503 0 50 IJAA Clc1ccc(-c2csc3ncnc(Sc4nnnn4C4CCOCC4)c23)cc1 2325722038 FXJLRTSGVXQKLS-UHFFFAOYSA-N 430.946 4.501 0 50 IJAA C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCNC(=O)C[C@H]3C)c2C1 2325736896 SXPSAKMONPZVIA-IJDJRMAASA-N 439.559 4.708 0 50 IJAA CCOc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccncc3Cl)cc2)cc1 2325737973 IZNPIFSUOBBACD-UHFFFAOYSA-N 426.856 4.722 0 50 IJAA C[C@H](NC(=O)N[C@@H]1C[C@H]1Cc1ccc(C(F)(F)F)cc1)c1cccc(N2CCOC2=O)c1 2325739484 DIMAVURGPFLBJR-JNAXZKDPSA-N 447.457 4.653 0 50 IJAA Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 713858 FKBYSQDBMUWMRL-XMMPIXPASA-N 427.504 4.953 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1C 1079434 GBWWMYBCTRXZGO-UHFFFAOYSA-N 442.968 4.730 0 50 IJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1oc2ccccc2c1C 1175542 AWIOTYHBRQTYCE-UHFFFAOYSA-N 441.516 4.910 0 50 IJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(F)cc2)cc1 1199058 SEIGQXQXACGCPE-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c(Cl)c1 2890902 MCWKBSQKZXYMGY-UHFFFAOYSA-N 437.952 4.956 0 50 IJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccnc2)c(F)c1 12208847 VYKVXGZMUWMGDQ-SANMLTNESA-N 429.495 4.818 0 50 IJAA FC(F)(F)Oc1cc(Br)cc(Br)c1I 15444503 WZGLRXSAYIDYOB-UHFFFAOYSA-N 445.798 4.715 0 50 IJAA COCc1nc(N2C[C@H](SC)[C@@H](N3CCCC3)C2)c2c(-c3ccccc3)csc2n1 222336139 CXZJHOUBQYFCAS-OALUTQOASA-N 440.638 4.521 0 50 IJAA Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2c(C)c(C)c(=O)oc2c1 238901113 LAOUQVVZRUFXHE-IYARVYRRSA-N 443.540 4.955 0 50 IJAA CC(C)(C)OC(=O)N1CCc2c(ccc(NC(=O)Cc3c[nH]c4ccc(F)cc34)c2F)C1 253416527 IMHYFZNOPSCUTH-UHFFFAOYSA-N 441.478 4.921 0 50 IJAA C[C@H](n1nc(-c2cccc(NC(C)(C)C)n2)nc1CCc1cncc(F)c1)C(F)(F)F 1875348372 OOIGPCGTRVFIJD-ZDUSSCGKSA-N 436.457 4.993 0 50 IJAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccccc3)n2)C1 1875353849 IKPMWVZYDXFTOD-KRWDZBQOSA-N 445.420 4.702 0 50 IJAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)c1 686607 CUDMFHSURRWDKO-GOSISDBHSA-N 438.597 4.795 0 50 IJAA COc1cc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc(OC)c1OC 830172 UQUDOGWGSXRGGB-UHFFFAOYSA-N 431.444 4.738 0 50 IJAA biogenic COC(=O)c1cc(NC(=O)c2ccccc2SCc2ccccc2)cc(C(=O)OC)c1 1141079 NDWLRCOBVZZBOV-UHFFFAOYSA-N 435.501 4.804 0 50 IJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 1196515 AFFLGGCVXCOIAZ-UHFFFAOYSA-N 449.359 4.823 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1 2813056 HDHWCHAUEMJGCR-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)cc1 2872921 GWMIFICDZDGJNN-UHFFFAOYSA-N 433.504 4.788 0 50 IJAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@H]2c2cccc(F)c2)cc1OC 3627160 MQFIOSFTESMZDR-RPBOFIJWSA-N 435.495 4.725 0 50 IJAA COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCc1ccccc1Cl 9296064 BSUQRLNWUPVZOL-SXGWCWSVSA-N 437.348 4.611 0 50 IJAA Cc1noc(C)c1CC(=O)NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 12079656 ZHBJFLHKBGIXOK-IBGZPJMESA-N 446.425 4.519 0 50 IJAA CCc1ccc(NC(=O)CS[C@@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1 16361550 BHJVZWFKFWCOLG-QGZVFWFLSA-N 437.348 4.560 0 50 IJAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)C[C@@H]2C)cc1 17098647 QFLHYFAYBGTXKD-ZDUSSCGKSA-N 433.788 4.855 0 50 IJAA Cc1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 19632169 BDRNUQZEXBLGHR-SJORKVTESA-N 440.565 4.725 0 50 IJAA COc1ccccc1N1CCN(CC(=O)N2c3cc(C)c(C)cc3[C@H](C)CC2(C)C)CC1 169681401 LSIQBMAVNKOQMG-OAQYLSRUSA-N 435.612 4.753 0 50 IJAA CC1(C)CCC(F)(F)C[C@@H]1C(=O)N1CCC([C@H]2CCCN(c3cnc(F)cn3)C2)CC1 1875337303 WKYWLKRXACMUNJ-ZWKOTPCHSA-N 438.538 4.532 0 50 IJAA CCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n2cnc(-c3ccc(OC)cc3OC)cc12 633265 AMJLQXIVIBISTJ-UHFFFAOYSA-N 444.487 4.735 0 50 IJAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2c(Cl)cccc2Cl)cc1 1158100 QAUZTYLIMUNJFD-SFHVURJKSA-N 436.364 4.824 0 50 IJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1 2856972 WEENILSEWSLMLM-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA COc1cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC 2981776 CPSHHICPRUBBDB-UHFFFAOYSA-N 448.850 4.511 0 50 IJAA COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@@H]1c1ccccc1F 9731889 RVWLKOOKBRJEKD-OAQYLSRUSA-N 445.454 4.613 0 50 IJAA Cc1ccc2cc(CN(C(=O)CCC(=O)c3ccc(F)cc3)C3CC3)c(N(C)C)nc2c1 11788145 SYPARRWTGPWRKJ-UHFFFAOYSA-N 433.527 4.902 0 50 IJAA C/C(=C\c1ccccc1)CN(C)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 11881348 LNWALDDZDNOEDP-QFXGEWDLSA-N 449.624 4.680 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccc(F)c2)n1C[C@@H]1CCCO1 14968394 BAFHLRVTSHHBIA-QFIPXVFZSA-N 440.588 4.829 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc(C(C)C)no2)CC1 14972363 LQNRKOSRDDZIFG-HSZRJFAPSA-N 439.600 4.640 0 50 IJAA COC(=O)c1nc(NC(=O)c2ccc(CSc3nc(C)cc(C)n3)o2)sc1C(C)C 170625685 VXOHYHQBLXTGGO-UHFFFAOYSA-N 446.554 4.598 0 50 IJAA CCn1cc([C@@H]2CN(Cc3c(-c4ccc(Cl)cc4)nc4sccn34)CCO2)cn1 484735159 GAGLWAQSQRNPGU-IBGZPJMESA-N 427.961 4.506 0 50 IJAA CCOC[C@@H]1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)C1 747929434 IKBMLFIGACDWFK-OAHLLOKOSA-N 440.341 4.558 0 50 IJAA O=C(N[C@@H](CCO)c1ccccc1Br)N[C@H]1C[C@H](c2ccccc2Cl)C1 1478693407 VBGWQBJJXSPHJD-NJSLBKSFSA-N 437.765 4.771 0 50 IJAA Cc1cc(C(=O)NCc2ccccc2NS(=O)(=O)c2ccccc2)c2c(c1)[C@@H](C)CCN2 2325842047 NBJFUMFAWMMFCO-SFHVURJKSA-N 449.576 4.645 0 50 IJAA Cc1ccc(O)c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)c1 673984 UEJMYYPUMYVQFN-KSSFIOAISA-N 434.393 4.949 0 50 IJAA O=C(COc1ccccc1)Nc1cccc2cccc(NC(=O)COc3ccccc3)c12 1058971 DASBOJHHACLDSL-UHFFFAOYSA-N 426.472 4.875 0 50 IJAA COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c1 1070083 GIXSFTFLSRTLNX-UHFFFAOYSA-N 438.292 4.561 0 50 IJAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(NS(C)(=O)=O)cc1 1088928 KCIJVZDZECUOJA-VGOFRKELSA-N 435.549 4.650 0 50 IJAA CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 1158911 KTGPTTNKTULGSI-UHFFFAOYSA-N 449.334 4.661 0 50 IJAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)c1ccccc1 1161969 WYFMUXKZVCVEPC-UHFFFAOYSA-N 434.340 4.528 0 50 IJAA O=C(NC1c2ccccc2Oc2ccccc21)c1cccc(I)c1 1233141 XKSSWRMVNFEFNQ-UHFFFAOYSA-N 427.241 4.916 0 50 IJAA CCCCNC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2088403 KMNZIUAQJGRPHZ-HUUCEWRRSA-N 445.283 4.836 0 50 IJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H]2C[C@@H]4C=C[C@H]2C4)O3)s1 11784046 WARQOMWQFZMFNJ-NONVJHHQSA-N 427.953 4.903 0 50 IJAA Fc1ccccc1Cc1noc(CN2CCC(Oc3cccc(C(F)(F)F)c3)CC2)n1 11817219 UCQMJJPCSIRPGC-UHFFFAOYSA-N 435.421 4.862 0 50 IJAA O=C(c1cccc2ccccc12)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1 14878832 RGKSSNJBNYDIEM-BWKNWUBXSA-N 430.523 4.675 0 50 IJAA Cc1cccc(CCCn2ccc(-c3sc(NCc4ccc5c(c4)OCO5)nc3C)n2)n1 14996692 JOUFOAXAEFHIHE-UHFFFAOYSA-N 447.564 4.992 0 50 IJAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(OC(C)C)c(CO)c3)C2)c1 15080657 IEGZOVGJSYYZCF-JOCHJYFZSA-N 425.569 4.848 0 50 IJAA COCCN(Cc1nc2c(s1)CCCC2)CC1CCN(Cc2ccccc2F)CC1 19224966 KIFFRQKHAIBCOZ-UHFFFAOYSA-N 431.621 4.522 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2cccc3nonc23)CC1 55252882 LDJXPPLCBKYBLC-UHFFFAOYSA-N 441.579 4.841 0 50 IJAA COC(=O)c1ccc(CN2CCOc3c(cc(-c4cccc(OC)c4)cc3OC)C2)cc1 55283667 CTZAGIDCQSNIMY-UHFFFAOYSA-N 433.504 4.552 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(CCc5ccccc54)[C@H]3[C@@H]3C=C[C@H]31)C2 248327886 ATEQWOWTNPGFGE-UPUNZLIISA-N 441.575 4.510 0 50 IJAA C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253596367 QMQIQBOGXYYATH-SLRLXRTOSA-N 430.629 4.685 0 50 IJAA Cc1ccc(N2CCN(CC(=O)N3CCc4sccc4[C@H]3c3ccccc3)CC2)c(C)c1 1875334315 JMJRKEQJISEZAL-HHHXNRCGSA-N 445.632 4.661 0 50 IJAA Cn1c(=O)ccc2c(NC(=O)N[C@@H]3c4ccc(Br)cc4CC3(C)C)cccc21 1875341429 SKXRSQZYBKBMAC-HXUWFJFHSA-N 440.341 4.746 0 50 IJAA CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1 755081 PKQJLAFKFGNPJH-UHFFFAOYSA-N 438.615 4.505 0 50 IJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc(OC)cc(OC)c3)c2C(N)=O)C1 759269 DNQAZBYDZRMZPV-AWEZNQCLSA-N 430.570 4.658 0 50 IJAA CCOC(=O)c1sc(NC(=S)N[C@H]2CCCc3ccccc32)c(C(=O)OCC)c1C 1121392 YHOXPWNCPVSZGO-INIZCTEOSA-N 446.594 4.774 0 50 IJAA Cc1ccc(C(=O)Oc2ccc(C(=O)COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1 1131163 ORMVZCWVPKVXID-UHFFFAOYSA-N 428.440 4.891 0 50 IJAA O=C(NCc1cccnc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 1214137 XELMLWONEGVQNO-CABCVRRESA-N 435.837 4.522 0 50 IJAA CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C 3643176 BANRPVHJDYCESA-IBGZPJMESA-N 430.485 4.819 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1Cl 6406321 LDIJLDCZFMDPHY-UHFFFAOYSA-N 438.896 4.679 0 50 IJAA S=C(NCc1ccco1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 6475638 DRWQOLFUQYSUHE-UHFFFAOYSA-N 438.516 4.833 0 50 IJAA O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2cc3ccccc3oc2=O)C1 11839165 LNLYKGNKPBMBOW-FQEVSTJZSA-N 437.495 4.780 0 50 IJAA COCc1ccc(C(=O)N(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)o1 11874933 CGCMNRFEQMRLST-NRFANRHFSA-N 425.573 4.508 0 50 IJAA O=C(NC1CCCC1)c1cc(NC2CCCCC2)cc(S(=O)(=O)Nc2ccccc2)c1 14542915 KPMSVCPRYUQBLV-UHFFFAOYSA-N 441.597 4.904 0 50 IJAA CC(C)CNC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1 23128649 FIXYHYMYDSOVTO-UHFFFAOYSA-N 438.593 4.552 0 50 IJAA COc1ccc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)c(OC)c1C 55447645 KJJJGGKJFOHOCE-XMMPIXPASA-N 443.551 4.518 0 50 IJAA C[C@H]1COc2ccccc2N1C(=O)c1cccc(C(=O)N2c3ccccc3OC[C@@H]2C)c1 443957682 FLQATDBNAQFPOP-ROUUACIJSA-N 428.488 4.542 0 50 IJAA Oc1ccc(CN(Cc2ccco2)Cc2cccc(F)c2I)cc1 1461962687 AOKCBYNCMPPITO-UHFFFAOYSA-N 437.252 4.931 0 50 IJAA CCn1ncc2c(C(=O)Nc3ccc(Oc4cccnn4)cc3)cc(-c3ccccc3)nc21 1875320124 HRFPDLAHOWMSSV-UHFFFAOYSA-N 436.475 4.953 0 50 IJAA CC(C)(c1ccc(CNC(=O)c2cnc(OCc3ccccc3)cn2)cc1)C(F)(F)F 1875329776 IWBQQHPRVKAXQI-UHFFFAOYSA-N 429.442 4.826 0 50 IJAA O=C(c1cnc(-c2c(F)cccc2F)s1)N1CCC[C@@H](Cn2cnc3ccccc32)C1 2325770871 XVNHCBXPDSDCAD-OAHLLOKOSA-N 438.503 4.990 0 50 IJAA O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)cc1 2325776120 OWOQNYHPCHMRSJ-UHFFFAOYSA-N 437.395 4.997 0 50 IJAA O=C(c1cc2nc(Br)sc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822845 RQGKMWZPPFWBMB-UHFFFAOYSA-N 440.750 4.724 0 50 IJAA O=C(c1ccc(Cl)cc1)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1 1068772 XZXUORQMLLJMFC-UHFFFAOYSA-N 428.923 4.913 0 50 IJAA Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F 1075749 SPRRXHSRYFFKFG-CVEARBPZSA-N 444.881 4.700 0 50 IJAA CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1cc2cccc(OC)c2o1 2859460 OEPVUUSVYXPUGZ-HOCLYGCPSA-N 428.558 4.507 0 50 IJAA O=C1CC[C@](CCC(=O)N2CC[C@@H](c3ccccc3F)C2)(Cc2cccc3ccccc23)N1 12203153 XNGUNWIYFVBWTP-DFHRPNOPSA-N 444.550 4.967 0 50 IJAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCCc1ccccc1 12245731 DZPYFOIMCXPOKY-UHFFFAOYSA-N 445.588 4.763 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)c1 12587505 UIKYCWMHQQXXOJ-LJQANCHMSA-N 440.584 4.870 0 50 IJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCC[C@H](c2nncn2C)C1 14974297 HZGMBOUTXUFDRL-SFHVURJKSA-N 448.521 4.634 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1 15079961 AMYAYDFDYSGEKH-RDPSFJRHSA-N 438.612 4.767 0 50 IJAA COc1ccccc1NC(=O)c1c(NC(=O)C[C@@H](C)CC(=O)O)sc2c1CCCCC2 19641303 ZUENVAVZPCJZIR-CQSZACIVSA-N 444.553 4.717 0 50 IJAA COc1cccc(CN2CCN(Cc3nc(-c4cccc5ccccc45)oc3C)CC2=O)c1 55225034 OSRJILNJEQDJKT-UHFFFAOYSA-N 441.531 4.656 0 50 IJAA O=C(c1csc(NCc2ccccc2)n1)N1CCC(O)(c2ccc(Cl)cc2)CC1 61719577 ONDQCEFZBBFBAJ-UHFFFAOYSA-N 427.957 4.532 0 50 IJAA CCN(C(=O)NCc1ccccc1CN1C[C@H](C)O[C@@H](C)C1)[C@@H](C)c1ccc(F)cc1 229582491 HAIXMYNCVYUPOC-UFYCRDLUSA-N 427.564 4.728 0 50 IJAA Cc1ccc(-c2nnc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2C)s1 408524848 FAWDEJJMLARNLZ-UHFFFAOYSA-N 443.620 4.994 0 50 IJAA O=C(c1cc(F)cc2cc[nH]c12)N1CC[C@@]2(CCN(C(=O)c3cc(F)cc4ccoc34)C2)C1 1875326003 KNABSKWNLITTCA-RUZDIDTESA-N 449.457 4.571 0 50 IJAA Cn1cncc1[C@@H]1C[C@H]1c1nc(COc2ccccc2)nn1-c1ccccc1C(F)(F)F 1875346872 CVPLJPOTGCMNPH-IAGOWNOFSA-N 439.441 4.870 0 50 IJAA CC[C@@H]1CCC[C@H]1C(=O)N=[S@@](C)(=O)C1CCN(C(=O)CC(C)(C)c2ccccc2)CC1 2332239124 XKDWTSQUOSJJEZ-OXNMKTKCSA-N 446.657 4.796 0 50 IJAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OC(C)C 1142486 OMNMYIDRMIHWSK-QFIPXVFZSA-N 439.581 4.612 0 50 IJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1OC 9085898 LZDMZYNUJSSQGG-FNZWTVRRSA-N 446.503 4.963 0 50 IJAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(F)c1 12417492 ADSGHFOESBLZOI-UHFFFAOYSA-N 439.527 4.555 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccc(F)cc2F)CC1 15064102 JZTCXVYOMKVPIK-HSZRJFAPSA-N 442.550 4.807 0 50 IJAA Cc1cc(N2CCC(O)(c3ccc(Br)cc3)CC2)nc2cc3c(cc12)OCO3 23634077 DQPGYFGKWYAZHK-UHFFFAOYSA-N 441.325 4.522 0 50 IJAA C[C@@H](NC(=O)Nc1cccc(Oc2ccccn2)c1)C(=O)Nc1cccc(N2CCCC2)c1 438657841 XZZXHIHDKBHEQY-GOSISDBHSA-N 445.523 4.623 0 50 IJAA Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCOCC2)cc1 1775975972 MZPHZTCMTPVUQR-RUZDIDTESA-N 441.531 4.607 0 50 IJAA O=C(NCc1cccc(NC(=O)c2ccccc2)c1)NC[C@@H]1[C@H]2CCc3ccccc3[C@@H]21 1875253108 QYSZZLKOUBINLV-SDHSZQHLSA-N 425.532 4.714 0 50 IJAA Cc1cccn2cc(-c3ccc(NC(=O)[C@H]4CSC(c5ccccc5O)=N4)cc3)nc12 1875328172 CJVIESYXPVSERW-HXUWFJFHSA-N 428.517 4.516 0 50 IJAA NC[C@H](CC(=O)Nc1ccc(Oc2ccncc2)cc1)c1ccc(Br)s1 2325861604 VBFAVLXKBUBONS-ZDUSSCGKSA-N 432.343 4.769 0 50 IJAA CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 664367 WRJLCXBQBZUPSL-UHFFFAOYSA-N 436.459 4.724 0 50 IJAA CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 1011137 RGVLBMUMLSRAAV-ZDLGFXPLSA-N 449.887 4.658 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1cccc(Cl)c1Cl 1119018 QNIHXWOOWYLHCI-UHFFFAOYSA-N 442.151 4.705 0 50 IJAA Cc1c(NC(=O)CSCc2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C 1131199 MNPXZUQQVYPELB-UHFFFAOYSA-N 436.364 4.663 0 50 IJAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2cccc(Br)c2)NC(=S)N1 1190268 CFQHKQPWJVMXDU-INIZCTEOSA-N 436.762 4.534 0 50 IJAA COc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 1216438 VSZYBMKOSZGEKM-UHFFFAOYSA-N 446.528 4.682 0 50 IJAA COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)c(Cl)c1Cl 2853369 ZGPDFJRKXJDFOF-UHFFFAOYSA-N 429.094 4.704 0 50 IJAA CCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 2879650 HBHGTDJOHHMIOJ-UHFFFAOYSA-N 438.549 4.509 0 50 IJAA Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(OC(F)(F)F)cc1 2918660 MWBKIAAMZRACDW-UHFFFAOYSA-N 446.145 4.510 0 50 IJAA COc1cc([C@H](C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 3991232 SBKZGLWZGZQVHA-INIZCTEOSA-N 428.504 4.677 0 50 IJAA in-vitro CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N(CC)CC)cc21 8596664 ZCMMMEKWRXAKDC-UHFFFAOYSA-N 444.572 4.792 0 50 IJAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)COc3ccccc3Cl)C2)n1 11788056 QKBWLSPXHCLBAL-FQEVSTJZSA-N 435.955 4.814 0 50 IJAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(Cc2cccnc2)CC1 12034956 BKMVRENEIQCQFH-QHCPKHFHSA-N 439.506 4.548 0 50 IJAA CN(c1ccc(C(=O)NCc2ccccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 16188687 UCBDMKBOTDPLKM-UHFFFAOYSA-N 449.359 4.749 0 50 IJAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(OCCO)c2)ccc1F 20206416 SACJOSGWZRMHJC-HHHXNRCGSA-N 446.522 4.834 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 100838463 ZOEXBLRRPBBELF-ZNZDAUKMSA-N 442.309 4.594 0 50 IJAA CC(=O)Nc1nc(-c2ccccc2)c2n1N(Cc1ccccc1)CN(Cc1ccccc1)C2 169681384 ABSSTYHDVFWKKT-UHFFFAOYSA-N 437.547 4.620 0 50 IJAA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CCCc4nc(O)ccc43)cccc2c1=O 881278126 QDGSTIWBARNZMD-NRFANRHFSA-N 426.472 4.676 0 50 IJAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccc(-c2nnc(-c3ccncc3)o2)c1 1328071169 URNRZJUYPZSAIW-UHFFFAOYSA-N 446.410 4.618 0 50 IJAA CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O 1772572725 ISQAPFMBJFZOLG-UHFFFAOYSA-N 431.598 4.700 0 50 IJAA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 844563 QXKFCVZURABKTG-VWLOTQADSA-N 442.515 4.679 0 50 IJAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2ccc(Cl)cc2Cl)NC(=S)N1 1154406 SLXRLSFYXAFANU-INIZCTEOSA-N 428.291 4.703 0 50 IJAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccccc1I 1157763 BIHPDXZIPDSJMA-UHFFFAOYSA-N 441.228 4.747 0 50 IJAA Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 1220325 GTTJDZAQAHGADZ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 2869390 JCNCROJLINETOE-IBGZPJMESA-N 438.549 4.889 0 50 IJAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2C)c1 2880776 UCYPBDHXDHADNG-UHFFFAOYSA-N 442.968 4.996 0 50 IJAA CN(Cc1cscn1)C(=O)[C@@H]1CC12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11996389 ZFDAJLMYDTXDMU-VWLOTQADSA-N 443.616 4.975 0 50 IJAA O=C(Nc1ccc(F)cc1)[C@H]1[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)O[C@H]1C(=O)O 12376673 QIFMAUWREVQIHK-PWRODBHTSA-N 440.858 4.680 0 50 IJAA O=C(/C=C/c1ccc(F)cc1)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 13536431 HRLMERNTOGZSSR-FMIVXFBMSA-N 442.490 4.527 0 50 IJAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2CC(C)C 14537037 FSMMUNQZPMFRRG-UHFFFAOYSA-N 426.517 4.925 0 50 IJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccccc1C(F)(F)F)C3 23128824 XCSBRORVQMCZCT-HNNXBMFYSA-N 435.515 4.924 0 50 IJAA CC(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 27015647 GUXHSSDEXOEKQB-ZWOKBUDYSA-N 440.849 4.567 0 50 IJAA Cc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 100638741 SPFVZACNGAUKRH-YKKMPQLRSA-N 426.512 4.801 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C(CCc5ccccc54)[C@H]3[C@H]3C=C[C@@H]31)C2 248327885 ATEQWOWTNPGFGE-DQSVTXOXSA-N 441.575 4.510 0 50 IJAA CCN(C[C@@H]1CCN(Cc2ccccc2)C1)C(=O)c1c2c(nn1-c1ccccc1)CCCC2 1875264671 OVDIMOZFELCMMO-HSZRJFAPSA-N 442.607 4.735 0 50 IJAA O[C@H](Cc1ccc(C(F)(F)F)cc1)CN1[C@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2 2325745479 LZATXVISDIQEJG-PCCBWWKXSA-N 439.905 4.777 0 50 IJAA Cc1cc(Cl)ccc1OCCCC(=O)N[C@H](CC(=O)O)c1ccc(OC(C)C)cc1 3623818 BGBNJLQFCDAWTB-HXUWFJFHSA-N 433.932 4.927 0 50 IJAA COc1ccccc1NC(=O)COc1ccc(Br)cc1CNC1CCCC1 8437954 VNMBVIIYAFWSOI-UHFFFAOYSA-N 433.346 4.507 0 50 IJAA COc1ccc([C@@H]2CC(c3ccc(OC)cc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1 9191969 PKXAFAMRMDCWFJ-DEOSSOPVSA-N 444.487 4.621 0 50 IJAA COC(=O)c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)c1 11775683 UOUPXFFAMQHFEZ-VWLOTQADSA-N 440.499 4.751 0 50 IJAA Cc1nc(CC(=O)NC[C@@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)cs1 12048434 ZHVZIHYSQSXTTF-INIZCTEOSA-N 432.467 4.800 0 50 IJAA COc1ccccc1CCC(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 12055982 PSMWLDKRHLSLKV-GOSISDBHSA-N 425.479 4.702 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)(Cc2cccc3ccccc23)N1 12205103 JERFASWKKLCCNH-VUZGOQOGSA-N 430.592 4.848 0 50 IJAA O=C(CCC1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1)N1CCC(Cc2ccccc2)CC1 12750006 WZAHNMQNIRRUOY-ZNZIZOMTSA-N 434.624 4.699 0 50 IJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccncc2)CC1 14973027 AHWMOVSXBHXHQX-HSZRJFAPSA-N 437.584 4.878 0 50 IJAA O=C(c1ccncc1)N1CC[C@H]2[C@@H](CCCN2C(=O)[C@@H](c2ccccc2)C2CCCC2)C1 43620005 VMGMSEFUCXAXLE-SDHOMARFSA-N 431.580 4.509 0 50 IJAA CCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 245227672 SHYRRKJDDPPDAL-LFYPYMNQSA-N 435.998 4.779 0 50 IJAA C[C@H](Oc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(=O)NC2CC2)c(Cl)c1 1875253377 JSGQIYAENCACRQ-NSHDSACASA-N 426.822 4.657 0 50 IJAA COc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1ccccc1OC 638209 VAIPNOUCMFOSDK-RPBOFIJWSA-N 438.487 4.508 0 50 IJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CCCC1 674991 IHEGGJMSSCMLQU-ZFWWWQNUSA-N 443.267 4.542 0 50 IJAA O=C(N[C@@H](SC1=NCCS1)C(Cl)(Cl)Cl)c1ccccc1Br 1152184 QDYLAOPXOMZIOU-JTQLQIEISA-N 448.622 4.711 0 50 IJAA COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 1158217 CUKYZFQTRDOLIK-UHFFFAOYSA-N 440.849 4.858 0 50 IJAA O=C(NCc1cccs1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 1517198 GPVGRHBHGYEXOJ-UHFFFAOYSA-N 428.439 4.505 0 50 IJAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 3130717 OYKUTGUUWMORSC-HNNXBMFYSA-N 434.751 4.547 0 50 IJAA Cc1c[nH]c(CN(C)C(=O)c2ccc(OC3CCN(CC(C)(C)C)CC3)c(Cl)c2)n1 11818850 NNFSPIKIICTYDA-UHFFFAOYSA-N 432.996 4.533 0 50 IJAA C/C(=C\c1ccco1)CN1CCC[C@@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C1 12072415 HUWJIHFFBLPXSN-OHHYDVLYSA-N 435.612 4.520 0 50 IJAA COc1ccc(OC)c(CC(=O)N2CCOc3c(cc(-c4ccc(C)cc4)cc3OC)C2)c1 12218014 CZVAQWXKJDACCV-UHFFFAOYSA-N 447.531 4.652 0 50 IJAA CCOc1cccc(CN2CCC(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)CC2)c1 12574562 XROUUWAONSJQRQ-UHFFFAOYSA-N 432.568 4.739 0 50 IJAA Cc1nnc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)c3sccc3C)c2)s1 12707201 GTTWTWXTZWRZLG-QGZVFWFLSA-N 426.567 4.517 0 50 IJAA COC(=O)c1cc(-c2ccc(OC)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645615 PKOXGGUUAZLUFI-UHFFFAOYSA-N 442.397 4.636 0 50 IJAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1 14998491 UPKXLHAFUYWOIF-UHFFFAOYSA-N 439.603 4.984 0 50 IJAA O=C1Nc2ccc(Br)cc2/C1=C\c1nc2ccccc2c(=O)n1-c1ccccc1 32678386 NNCBEIGAASGNDG-QGOAFFKASA-N 444.288 4.641 0 50 IJAA COc1cc(OC)c(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1Br 239321931 IXORKMKIFBXZBV-UGKGYDQZSA-N 437.422 4.695 0 50 IJAA Cc1nc(C[C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)sc1C(=O)O 1772715999 HRVNDYKEJDLDHE-INIZCTEOSA-N 448.544 4.963 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccncc2)cc1 907633 BCJDLFAWECSIEO-UHFFFAOYSA-N 429.549 4.985 0 50 IJAA Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)cc1 916216 FUJKKPYWUQUBFQ-UHFFFAOYSA-N 444.560 4.945 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1OC 1156281 OAXJJHDXPGHFJM-UHFFFAOYSA-N 439.518 4.700 0 50 IJAA O=C(NCc1ccccn1)c1cccc(OC2CCN(C/C=C/c3ccccc3)CC2)c1 12448168 QZAFAGQKUPHKKZ-JXMROGBWSA-N 427.548 4.568 0 50 IJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN([C@@H]2CCSC2)CC1 14986359 ZGYFJHSVHLGNDF-IFMALSPDSA-N 432.630 4.788 0 50 IJAA O=C(Nc1ccc(OCc2ccccc2)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 17136159 JGVXARAXALLHDY-JGSRLKPESA-N 428.536 4.791 0 50 IJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1C2CCC(CC2)[C@H]1C(=O)O 19634364 BPRXXFLTPKUBSG-ZGIUJUBFSA-N 441.549 4.591 0 50 IJAA O=C(O)[C@H]1CS[C@@H](c2ccc(O)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240849 IIQPJESQDNAUND-PKTZIBPZSA-N 447.512 4.842 0 50 IJAA O=C(NC[C@@H](NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1)c1cccnc1 1875360974 OJIUYXXTLGUBCZ-AREMUKBSSA-N 446.510 4.684 0 50 IJAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NC[C@H]1OCCc2ccccc21 2049513467 YTXPZISEKOIUQW-RUZDIDTESA-N 441.483 4.801 0 50 IJAA COc1ccc(O[C@H]2C(=O)N(c3ccccc3Cl)[C@H]2c2ccc(OC)c(OC)c2)cc1 729396 CDZFHDZREXPTBF-XZOQPEGZSA-N 439.895 4.901 0 50 IJAA C[C@@H](Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)n1)c1ccccc1 754838 APAFZTQPRYFQJO-OAHLLOKOSA-N 444.461 4.644 0 50 IJAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1O[C@@H](C)C(=O)OC 1464193 MTUWOGYJQIUGJS-HNNXBMFYSA-N 438.476 4.514 0 50 IJAA biogenic COc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Br 2978910 RGYJPTKXXHLWMJ-UHFFFAOYSA-N 433.249 4.603 0 50 IJAA OC[C@@]1(Cc2ccccc2F)CCCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)C1 12589438 ISMTXRHJKZXTTB-XMMPIXPASA-N 425.935 4.753 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cc(C(C)C)on2)CC1 12753172 BVVUKTZWORWRPF-HSZRJFAPSA-N 439.600 4.640 0 50 IJAA COC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(-c2ccc(Cl)cc2)n1 14162066 KHEHJLRYZXGXRU-UHFFFAOYSA-N 427.913 4.623 0 50 IJAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 101712792 PGTZHAPAGRMNGR-LUVWLHFXSA-N 427.287 4.557 0 50 IJAA NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)cc1 139783902 GSXSHOMPGYUKJB-UHFFFAOYSA-N 430.439 4.568 0 50 IJAA C[C@H](NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 221954345 GVKJDVVDKCBIJW-ZSVPXSECSA-N 434.374 4.531 0 50 IJAA Cc1sc(NC(=O)c2cccn(CC(F)(F)F)c2=O)nc1-c1ccc2c(c1)CCC2 1354554453 JUJZWKYWVKXAIN-UHFFFAOYSA-N 433.455 4.584 0 50 IJAA O=C(NC[C@H]1CCN(c2ccccc2Cl)C1)c1cnn(-c2ccccc2)c1C(F)(F)F 1470014513 PBAPNACADYVUHI-OAHLLOKOSA-N 448.876 4.801 0 50 IJAA CN1CCCc2ccc(NC(=O)c3cccnc3N3CC[C@@H](c4ccccc4)C3)cc2C1 1875360767 IXAHUVXGVGOJET-JOCHJYFZSA-N 426.564 4.706 0 50 IJAA COc1ccc(C)cc1NC(=O)[C@@H](NC1CCN(Cc2ccsc2)CC1)c1ccccc1 2325731304 AZKBKCVFWAOYAA-VWLOTQADSA-N 449.620 4.999 0 50 IJAA COCCn1c(C(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)cc2ccccc21 2325737529 CYXHHYYEJWZZHE-UHFFFAOYSA-N 430.386 4.609 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)Nc1ccc(Cl)c(Cl)c1 950165 DKEOQWRAFMBZBX-UHFFFAOYSA-N 437.308 4.833 0 50 IJAA CCc1cccc(C)c1NC(=O)CSc1nnc(NC(=O)c2ccccc2F)s1 1158010 DNRZLRQGOMEEEW-UHFFFAOYSA-N 430.530 4.531 0 50 IJAA Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1Cl 1185196 YNWUCWXSHLSQKK-UHFFFAOYSA-N 428.732 4.662 0 50 IJAA Cc1cc(C)c(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)[nH]1 12003522 GMZVERZNWOBHBX-HSZRJFAPSA-N 449.620 4.929 0 50 IJAA O=C(CCC1CCN(C/C=C/c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12583936 VMLPPBXRIXPTSZ-LDOPOZNOSA-N 431.624 4.583 0 50 IJAA C[C@H](CCn1cccn1)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12713750 JMMKTMXQRASFNC-GOSISDBHSA-N 445.007 4.531 0 50 IJAA O=C(c1ccc(Cl)cc1)N(Cc1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 101265117 XYQJFTRTDDLEDL-ROUUACIJSA-N 431.319 4.726 0 50 IJAA Cc1noc2nc(C(C)C)cc(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c12 1775968564 RLJUUTVGKBRTLE-UAPYVXQJSA-N 446.551 4.599 0 50 IJAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1C[C@H](C(=O)O)C2(CCOCC2)C1 1800409724 KGSZORXHRBLKIL-OAQYLSRUSA-N 435.520 4.730 0 50 IJAA COc1cc(-c2nnc(-c3cccn(Cc4cccc(C)c4)c3=O)o2)ccc1OC(C)C 1875256590 LEBIURCDVUTTRG-UHFFFAOYSA-N 431.492 4.718 0 50 IJAA CCOc1cccc2c1OCC(C(=O)Nc1ccc(-c3n[nH]c(-c4ccccc4)n3)cc1)=C2 1875311439 ZDMILXNOFBXIFW-UHFFFAOYSA-N 438.487 4.952 0 50 IJAA CCOC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(OC)cc3)ncn2)c(Cl)c1 1875355889 DVRYJMGRNZFMPX-UHFFFAOYSA-N 426.860 4.626 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 624824 VXGATZLGYFVOTE-UHFFFAOYSA-N 441.505 4.870 0 50 IJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccc(OC)c2)N2NC=NC2=N3)cc1 635914 FPQUAGOGEBQRCM-DQEYMECFSA-N 438.487 4.508 0 50 IJAA COC(=O)c1cc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc(C(=O)OC)c1 2737777 IHFWAEUPAKESTC-NRFANRHFSA-N 435.501 4.732 0 50 IJAA CCn1c2ccccc2c2cc(CN3CCC[C@H](CCC(=O)N4CCOCC4)C3)ccc21 11667401 FICMYSZSLCAGGY-OAQYLSRUSA-N 433.596 4.665 0 50 IJAA O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CC2 11711029 AVZNJQIAIQEZFN-UHFFFAOYSA-N 440.522 4.751 0 50 IJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)c4cc5ccccc5oc4=O)C3)ccc2c1 12030795 VSNQEMUHWQNZBQ-OAQYLSRUSA-N 441.483 4.690 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CCCC[C@@H]2c2cccnc2)(Cc2cccc3ccccc23)N1 12099725 IOLNHGJUTJMMLZ-LEAFIULHSA-N 441.575 4.960 0 50 IJAA CC(=O)c1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)cs1 12308990 LOZNIKFNEIKWKT-UHFFFAOYSA-N 435.549 4.989 0 50 IJAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1 14979008 OAOMVOCIYWSGAP-QHCPKHFHSA-N 440.543 4.656 0 50 IJAA COC(=O)c1sc(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)nc1C 17102792 SALFJNPUFUKNER-UHFFFAOYSA-N 438.896 4.754 0 50 IJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20617394 TYIJOERSGRRNGW-UHFFFAOYSA-N 447.486 4.728 0 50 IJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138088451 ZVGISPQPEQGMCF-UOVPBQLFSA-N 427.522 4.586 0 50 IJAA CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ccccc2F)CC1 169681407 MFJWJRCCKZCIDI-LJQANCHMSA-N 439.575 4.665 0 50 IJAA CC[S@@](=O)c1ccccc1C(=O)Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1 195586072 AYQZAEXHZTVKKC-SSEXGKCCSA-N 425.460 4.888 0 50 IJAA COc1ccc([C@@H](NC(=O)CN2CCc3sccc3[C@H]2C2CC2)c2ccccc2)cc1 248154910 YOEKBHBRPRHEBT-IZZNHLLZSA-N 432.589 4.972 0 50 IJAA C[C@@H](CCCC(C)(C)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]3C[C@@H](O)[C@@]12C 253610379 NTIXPPFPXLYJCT-AJXRGLNZSA-N 436.677 4.525 0 50 IJAA Cc1coc2c(C)c3oc(=O)c(CC(=O)Nc4ccc(OCCN(C)C)cc4)c(C)c3cc12 409414014 HTWQSDDFBJLVFG-UHFFFAOYSA-N 448.519 4.586 0 50 IJAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1sc(C)nc1-c1ccccc1 409415146 VCJUFJHEDNZFJQ-FCHUYYIVSA-N 441.641 4.862 0 50 IJAA biogenic C[C@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@@H]1CCCCO1 1875257440 YZSVYRARHLPUCU-QKKBWIMNSA-N 440.341 4.747 0 50 IJAA CCC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2C)cc1 624531 GIGUNRGDVGGENY-UHFFFAOYSA-N 430.533 4.959 0 50 IJAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 796379 MEHGZKFVENNCQT-UHFFFAOYSA-N 445.548 4.631 0 50 IJAA COc1ccc2[nH]c(SCC(=O)Nc3cccn4cc(-c5ccccc5)nc34)nc2c1 1076144 QWVHFSSYJISDIO-UHFFFAOYSA-N 429.505 4.617 0 50 IJAA COc1ccc(CCNC(=O)[C@@H]2CC2(c2ccc(C)cc2)c2ccc(C)cc2)cc1OC 1192489 GFYCWYYKUGYCNI-DEOSSOPVSA-N 429.560 4.986 0 50 IJAA biogenic O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 2852826 LWLGYZDCJPGAMA-UHFFFAOYSA-N 429.929 4.505 0 50 IJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 3137302 SVCNWRZZXIJCSZ-MRXNPFEDSA-N 430.788 4.716 0 50 IJAA C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C1 6072771 XGKRPLHQVQUTQL-GJZGRUSLSA-N 430.961 4.566 0 50 IJAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2 12036441 SQBBPLYRFCXOIW-OAQYLSRUSA-N 446.513 4.675 0 50 IJAA Cc1nc(C(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cs1 15069751 UXNSQJPQLMLUDZ-FQEVSTJZSA-N 441.560 4.990 0 50 IJAA CN1CCN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 55480140 HRZYTRVOYRNRLM-OAHLLOKOSA-N 445.654 4.601 0 50 IJAA CC[C@@H](C)n1nc(NC(=O)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C 225742411 QGVAALSMWBKZKN-SECBINFHSA-N 436.356 4.777 0 50 IJAA CN(C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F)[C@H]1CCN(c2ccccc2Cl)C1=O 252514940 FIFZLXLLQBVZQJ-KHYOSLBOSA-N 436.861 4.726 0 50 IJAA CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O 978651 CVBJWCJYJMMHGC-UHFFFAOYSA-N 427.884 4.815 0 50 IJAA COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1Br 1099314 DIVKSRSMVSKQRO-UHFFFAOYSA-N 448.338 4.838 0 50 IJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2cccc(Br)c2)NC(=S)N1 1189586 NHSJJEDHKBVWTB-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA COc1ccc(CCC(=O)N2CCC(n3c([C@@H]4CCCO4)nc4ccccc43)CC2)cc1 11784622 MQAZMVBBDNYDRJ-DEOSSOPVSA-N 433.552 4.693 0 50 IJAA O=C(NC[C@H]1Cc2cc(F)cc(-c3cncnc3)c2O1)C1(c2ccccc2)CCCCC1 12098709 XIHPGQQDPVULMF-JOCHJYFZSA-N 431.511 4.605 0 50 IJAA Cc1nc(C)c(C(=O)N(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)s1 12199775 JVALWBUPMYUNLI-NRFANRHFSA-N 426.630 4.842 0 50 IJAA C[C@H](CNC(=O)c1cncs1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 12202361 IDJADEXKCHNDOE-LJQANCHMSA-N 435.593 4.720 0 50 IJAA C[C@@H](c1nccs1)N(C)C(=O)c1cc(-c2cc3ccccc3s2)cc(-n2cnnn2)c1 14881873 GXPWZUYXSYYGOD-AWEZNQCLSA-N 446.561 4.834 0 50 IJAA COCCCNc1ncnc2sc(C(=O)N[C@@H](c3ccccc3)c3ccco3)c(C)c12 14967339 CRAWUNFLYCBYPU-IBGZPJMESA-N 436.537 4.561 0 50 IJAA Cc1ccc2cc(CN(C(=O)Cn3nc(C)nc3C)C3CC3)c(-c3cccs3)nc2c1 14996123 OLPUXMDWWAUYRK-UHFFFAOYSA-N 431.565 4.671 0 50 IJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc(COC)o2)CC1 15066356 YKHLZIBUEGXQTM-UHFFFAOYSA-N 439.474 4.833 0 50 IJAA COc1ccc([C@@H]2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc1OC 16345949 QZUWGDSAAXXRKW-FQEVSTJZSA-N 442.471 4.872 0 50 IJAA C[C@H]1c2ccccc2CCN1C(=O)c1cc(C(=O)N2CCc3ccccc3[C@H]2C)ccn1 469347898 QIEDWPZSFAFLFO-MOPGFXCFSA-N 425.532 4.601 0 50 IJAA Cn1cc(C(=O)N[C@H](c2ccccc2)c2ccc3c(c2)CCCO3)c(Cc2ccccc2)n1 2325825450 QGLSJKJRBXEMSK-HHHXNRCGSA-N 437.543 4.855 0 50 IJAA CC(C)[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1CC1 2325861031 CRPLXWFTVAZBLN-VWLOTQADSA-N 425.536 4.706 0 50 IJAA CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1ccc(F)cc1 903535 RJPXHLIVZRJZGB-UHFFFAOYSA-N 434.924 4.709 0 50 IJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)cc1 2251293 CFDNQXSJZDJKRD-DNQXCXABSA-N 426.451 4.639 0 50 IJAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CC(C)(C)OC2 3066441 RTBSYGVOXXCPMP-UHFFFAOYSA-N 437.945 4.755 0 50 IJAA CN1CCC(N2CCC(CN(Cc3ccncc3)Cc3cccc(Cl)c3)CC2)CC1 12434992 SKLFEAPWGXQLFM-UHFFFAOYSA-N 427.036 4.543 0 50 IJAA NC(=O)c1c(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)sc2c1CCCC2 13322535 FKXHLBDAQPKEIR-UHFFFAOYSA-N 428.517 4.588 0 50 IJAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCN(C(=O)c2ccco2)CC1 15067726 JMDXDEQZSGQREA-UHFFFAOYSA-N 443.503 4.993 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCC2 19642496 UEJWMNPFZLNAEQ-CABCVRRESA-N 444.940 4.748 0 50 IJAA COc1ccc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)c(C)c1C 22077916 GFZWUVBRDMWIFO-VWLOTQADSA-N 427.552 4.818 0 50 IJAA O=c1c(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3cccs3)nn12 254763064 WAXIESRATGXSOU-UHFFFAOYSA-N 446.340 4.994 0 50 IJAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1O 409414099 NZAQNVXXFHQUMI-QFIPXVFZSA-N 431.492 4.786 0 50 IJAA COC(=O)c1ccc(N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1857800303 SAMQHUWLAHSVHH-INIZCTEOSA-N 436.122 4.665 0 50 IJAA CCOc1ccc(-c2cn(Cc3nc4ccccc4n3-c3ccc(OC)cc3)nn2)cc1F 1875342449 RSPHLJCSCHPWEY-UHFFFAOYSA-N 443.482 4.879 0 50 IJAA Cc1ccc(O)c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)c1 673982 UEJMYYPUMYVQFN-RDTXWAMCSA-N 434.393 4.949 0 50 IJAA Cc1cccc(C)c1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 816895 MZYBVLWCGSAUFZ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA O=C(Nc1nnc(SCc2cccc3ccccc23)s1)[C@H]1COc2ccccc2O1 1142325 YFYJYEWTBODQKC-LJQANCHMSA-N 435.530 4.762 0 50 IJAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 2334048 MCLAELGHWBQMLW-SFHVURJKSA-N 443.883 4.755 0 50 IJAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 2855084 QYPIVAGGHSUQIL-SFHVURJKSA-N 432.611 4.679 0 50 IJAA CCc1nnc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)s1 6391774 FXHFMSTZNHHKAH-UHFFFAOYSA-N 440.326 4.726 0 50 IJAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@@H]1CC(c2c(F)cccc2Cl)=NO1 8442710 JCJPHKVFTVRRCB-XMGSFKNRSA-N 442.922 4.733 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3cccc4cccnc34)CC2)cc1)N1CCCCC1 12027405 QXYXWGWWEHOYKB-UHFFFAOYSA-N 429.564 4.904 0 50 IJAA C[C@@]1(Cc2ccccc2)OC(=O)N2CCN3C(=O)O[C@](C)(Cc4ccccc4)C3=C[C@@]21C 12402534 CFNIYDDQVPAUMY-CYXNTTPDSA-N 432.520 4.550 0 50 IJAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1 20538718 XSFSFULODWJHPX-OAQYLSRUSA-N 433.518 4.501 0 50 IJAA COc1ccc(CCN(C)Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)cc1OC 20998269 CTOIXKUPEQGDSE-UHFFFAOYSA-N 435.568 4.930 0 50 IJAA COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100630682 UEOIPQHQHZSPQF-GREKMHCPSA-N 433.913 4.541 0 50 IJAA CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 101875472 WPTOZASBYJFDHP-MLDBQTBOSA-N 428.532 4.765 0 50 IJAA O=C(c1ccc(N2CCCCCC2)nc1)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 170623578 ZUSWTWGLBNODBY-QHCPKHFHSA-N 427.976 4.701 0 50 IJAA CC[C@H](c1nc([C@@H](NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1)N(C)C 239667831 BRROHCAMCVLOSP-HIFRSBDPSA-N 444.454 4.595 0 50 IJAA Cc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@]3(C)C(=O)c2ccc(F)cc2)cc1 251262564 HDNIEDLEUKFWRI-BYXVTNLJSA-N 429.447 4.665 0 50 IJAA O=C(Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1cnnn1-c1c(Cl)cccc1Cl 483384867 OKIZHWSRJWTBRG-QGZVFWFLSA-N 443.294 4.554 0 50 IJAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443673 ORXKASWXOVPKDV-CCJCZADVSA-N 430.629 4.685 0 50 IJAA COC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Br)cc1 625371 BLXYPRDNVQXCHD-UHFFFAOYSA-N 438.734 4.615 0 50 IJAA CCOc1cc(C(=S)N2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl 1072595 SHSZYTRZQGGKTL-UHFFFAOYSA-N 426.365 4.979 0 50 IJAA Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)ccc1Br 1133867 AYWVHMRZBWRVKO-UHFFFAOYSA-N 431.359 4.592 0 50 IJAA CCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 2911822 AGRRYOMGBCYTTC-SFHVURJKSA-N 428.901 4.926 0 50 IJAA CCN(Cc1cccn1-c1ccccn1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 12441064 QMBPNUFXIBNIBI-XMMPIXPASA-N 432.612 4.658 0 50 IJAA Cc1cc(Cl)ccc1N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c1ccccc1 14185912 MWGSTIOLVAWTKK-UHFFFAOYSA-N 437.005 4.641 0 50 IJAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)Nc2ccc(F)cc2F)C1 15074058 SGYBWORHYDSBEG-JOCHJYFZSA-N 438.421 4.663 0 50 IJAA COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(F)cc3Cl)n2)cc1OC 169754692 GKYUJUBWVRAPEV-INIZCTEOSA-N 431.851 4.524 0 50 IJAA O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239165207 NROVJZZKBKVOJN-VVQSFYORSA-N 435.479 4.617 0 50 IJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cccc2c1COC2=O)OCCO3 808904256 SGRWTFKNHQKHDO-OAHLLOKOSA-N 434.492 4.549 0 50 IJAA COc1ccc([C@@H](Nc2ncnc3c2cnn3C(C)(C)C)c2ccc3c(c2)CCO3)cc1 1875260747 XIWKPAQYBHJJHX-JOCHJYFZSA-N 429.524 4.726 0 50 IJAA C[C@H]1Cc2cc([C@@H](C)Nc3ncnc4sc(I)cc34)ccc2O1 1875337275 VLWDZVWYVOQMIH-VHSXEESVSA-N 437.306 4.792 0 50 IJAA Cc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3ccccc3)c(=O)c2c1C 628597 ZCWAQGDPYQJWKL-UHFFFAOYSA-N 439.537 4.934 0 50 IJAA O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 1138003 KLWRZDCZDOUYNW-UHFFFAOYSA-N 434.439 4.687 0 50 IJAA CCOc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 1146764 XXSIQJCWEQDIHQ-UHFFFAOYSA-N 438.549 4.612 0 50 IJAA O=C(CSc1nc2ccccc2nc1Cc1ccc(F)cc1)Nc1ccc2c(c1)OCO2 8598185 BRPHMWVBXVUXQR-UHFFFAOYSA-N 447.491 4.819 0 50 IJAA COc1ccccc1CCC(=O)N1CCC[C@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 12055985 PSMWLDKRHLSLKV-SFHVURJKSA-N 425.479 4.702 0 50 IJAA COc1cccc2ccc(/C=C/c3cc(I)ccc3OC(C)=O)nc12 12380018 YTKKJUYKKUSIGY-JXMROGBWSA-N 445.256 4.944 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)sc3c2CCCC3)cc1 17102371 ZROXTFIPEZYKFD-SJORKVTESA-N 438.549 4.793 0 50 IJAA CC[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NCc2ccc(C)cc2)C1 19636935 LUCFDMJKKXPCNT-INIZCTEOSA-N 442.581 4.695 0 50 IJAA C[C@H](c1ccccc1)N(C(=O)CC1(Cn2cnnn2)CCCCC1)[C@@H]1CCOC(C)(C)C1 888103939 MMRFRZDMHSAVJN-IFMALSPDSA-N 439.604 4.561 0 50 IJAA O=C1N[C@H](Cc2c[nH]c3cc(F)ccc23)C(=O)N1[C@H]1CCCOc2c1ccc1ccccc21 1875263966 ALQXZOYMSZNPJL-PKTZIBPZSA-N 443.478 4.837 0 50 IJAA CSc1ccc(-c2nc(-c3cc(F)c4[nH]nnc4c3)n([C@H]3CCCSC3)n2)cc1 1875349081 MBWLNTDTPSAMRM-AWEZNQCLSA-N 426.546 4.813 0 50 IJAA CCOc1c(Cl)cc(/C=C/C(=O)Nc2ccc(OCCn3ccnc3)cc2)cc1OC 2325723681 SFFVZEYPAMMKFH-RUDMXATFSA-N 441.915 4.675 0 50 IJAA NS(=O)(=O)c1ccc(N2N=C(/C=C/c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)cc1 861724 QWDYXQDOUWVAGM-WZHTZEMWSA-N 439.487 4.633 0 50 IJAA CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)o2)cc1 1115434 PPUZXKOBMJOWNP-UHFFFAOYSA-N 433.917 4.604 0 50 IJAA Cc1nnc2sc(-c3ccc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)cc3)nn12 1116196 ZORVLWBNRPKZJT-SNVBAGLBSA-N 448.335 4.874 0 50 IJAA O=C(N[C@H](SC1=NCCS1)C(Cl)(Cl)Cl)c1ccccc1Br 1152183 QDYLAOPXOMZIOU-SNVBAGLBSA-N 448.622 4.711 0 50 IJAA Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1 8598952 GJNXWZJCYZIBQI-UHFFFAOYSA-N 443.594 4.586 0 50 IJAA CC(=O)N1CCC(N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)CC1 12072790 HLYBLUNQBQXKHG-UHFFFAOYSA-N 425.661 4.505 0 50 IJAA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCc2ccccc2C(F)(F)F)cc1C 12196076 JWJNPWVQJGMSEN-NRFANRHFSA-N 446.513 4.941 0 50 IJAA COc1ccc(-n2cc(CN[C@H](C)CCn3cccn3)c(-c3ccccc3Cl)n2)cc1 12315683 OKGKSHZLULYLLI-GOSISDBHSA-N 435.959 4.966 0 50 IJAA CCN(CC)C(=O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1 13594787 FRQPRLFZKWTVMS-UHFFFAOYSA-N 446.595 4.960 0 50 IJAA CC(=O)Nc1cc(CNCc2ccc(-c3ccccc3)cc2)cc(C(=O)N2CCCC2)c1 14986981 ANPOUPJVJNRLMK-UHFFFAOYSA-N 427.548 4.838 0 50 IJAA O=C(Nc1cccc(Br)c1)/C(=C\c1cccs1)NC(=O)c1cccs1 15745632 PKEKJJNJPAKXEK-RVDMUPIBSA-N 433.352 4.982 0 50 IJAA Cc1cccn2c(CN3CCc4sccc4C3)c(C(=O)N(C)CCc3ccccc3)nc12 19227449 GVLPNBWMUMSUBT-UHFFFAOYSA-N 444.604 4.577 0 50 IJAA CC(C)(C)c1ccc(C[S@](=O)[C@@H]2CCCC[C@H]2OC(=O)CCN2CCCCC2)cc1 224917600 HEIYOAVDCMETIF-JWUQWVJQSA-N 433.658 4.963 0 50 IJAA CCc1c(C)sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c1C(=O)Nc1ccccc1 239174647 QJCIPEZBXBFKNI-STEAMIEHSA-N 438.549 4.723 0 50 IJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@]3(C)C2=O)cc1 239339064 LQIDFRGDSINPPB-UMFSSWHCSA-N 428.488 4.527 0 50 IJAA Cc1cnc(C)c(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2cccc(-c4ccco4)c2)C3)n1 299762530 MYAWZCLWIJYOQG-OAQYLSRUSA-N 443.478 4.893 0 50 IJAA Cc1cc(NC(=O)C(Cl)(Cl)Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1 1857526160 SNOYVRCWFOKRPS-UHFFFAOYSA-N 442.151 4.758 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 689055 IFIDWAWLXOYDOO-UHFFFAOYSA-N 426.428 4.669 0 50 IJAA O=C(Nc1ccccc1Br)[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1 1147841 DDQQBOGHJQDMSN-SNVBAGLBSA-N 428.113 4.748 0 50 IJAA CCn1cc(Cl)c(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1 2809631 YROQOCQPSFQEAS-UHFFFAOYSA-N 438.319 4.856 0 50 IJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)cc1 2848030 OWAVMEMOFUSYAK-UHFFFAOYSA-N 436.533 4.932 0 50 IJAA COc1ccc(-n2ccnc2CN2CCC[C@@H](C(=O)c3cc(Cl)ccc3OC)C2)cc1 11820001 RJPVQWBHIUQKHP-QGZVFWFLSA-N 439.943 4.638 0 50 IJAA Cc1ccc2c(CC(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccccn3)cc(=O)oc2c1 12307816 KMSZDGUKUUAADS-NDEPHWFRSA-N 449.510 4.695 0 50 IJAA Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12470365 IFLYXJQRYHTJSP-XMMPIXPASA-N 429.564 4.758 0 50 IJAA CCOc1ccc(CN(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc1CO 12747425 VMEDEOJSWKIIMZ-QFIPXVFZSA-N 431.020 4.618 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(CC[C@H](C)c3ccccc3)CC2)c1 15077166 LSKNLYPYSNYYHQ-NRFANRHFSA-N 436.596 4.968 0 50 IJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100685858 LJFLXWUVAAVKBK-ONIAQPFYSA-N 427.522 4.666 0 50 IJAA CCN(CC)c1ccc(-c2nnc(SCc3cc(Br)no3)n2CC)cc1 225616287 OAFLNCRSKPYMCT-UHFFFAOYSA-N 436.379 4.854 0 50 IJAA O=C(Cc1ccc(-c2ccccc2)cc1)N1CCOC[C@@H]1c1nc(-c2ccccc2)no1 225716039 XBTPPIGTOYUIHT-HSZRJFAPSA-N 425.488 4.546 0 50 IJAA C[C@H]1COc2ccccc2N1C(=O)c1cccc(C(=O)N2c3ccccc3OC[C@H]2C)c1 443957678 FLQATDBNAQFPOP-HDICACEKSA-N 428.488 4.542 0 50 IJAA O=C(Nc1ccccc1)Nc1cccc2c1CCN(C[C@@H]1CN(c3ccccc3)C(=O)O1)C2 741784653 KWAYRAOMNRPHNO-JOCHJYFZSA-N 442.519 4.714 0 50 IJAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NCc1nc2ccc(F)cc2[nH]1 2049513469 YUDPDWPAKZHJJS-UHFFFAOYSA-N 443.434 4.703 0 50 IJAA O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccc2cn[nH]c2c1 1058124 XVXQKRCQQCWFAM-UHFFFAOYSA-N 444.495 4.681 0 50 IJAA Cc1ccc(NC(=O)NC(NC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)F)cc1C 1079841 GMYXLQQVPOFQCF-UHFFFAOYSA-N 439.400 4.942 0 50 IJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(C)cc3)C2)cc1OC 1113524 VYRVKNUCESIQHY-JOCHJYFZSA-N 436.533 4.552 0 50 IJAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c(c1)CCCC2 1139181 LAHMVPGEEFRDML-NDEPHWFRSA-N 425.528 4.615 0 50 IJAA S=C(Nc1cccc(Cl)c1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1 2747812 YXUFHOZYLNUZGV-UHFFFAOYSA-N 425.410 4.705 0 50 IJAA CCCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCC2 2767053 FASDJHDNWMZZRS-UHFFFAOYSA-N 425.506 4.943 0 50 IJAA CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1ccccc1C 11299800 JQRXILMLALQNDO-UHFFFAOYSA-N 446.960 4.675 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccc(COC)s2)CC1 11873319 UMTSIXFQUONMLZ-UHFFFAOYSA-N 429.582 4.703 0 50 IJAA COc1ccccc1[C@H]1CCCN1C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 12051310 OQPXMTZYGLZRLX-XMMPIXPASA-N 438.531 4.902 0 50 IJAA C[C@H]1C[C@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1 12191970 SHRUWSOWOQEZTE-OALUTQOASA-N 442.625 4.581 0 50 IJAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)C(C)C)CC2)cc1OC 12246122 ITKFIJSTFYDBMR-UHFFFAOYSA-N 425.504 4.679 0 50 IJAA CCn1cc([C@@H](C)NC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c(C)n1 17096104 KVVGMVLBTMJLDI-CYBMUJFWSA-N 428.583 4.774 0 50 IJAA COc1ccc(OCc2cc(C(=O)N3CCC[C@@H]3c3ccccc3OC)no2)c(Cl)c1 19810000 PWNTZVCKEVPZLL-HXUWFJFHSA-N 442.899 4.902 0 50 IJAA CC(C)[C@H](C(=O)O)N(Cc1ccncc1)C(=O)OCC1c2ccccc2-c2ccccc21 380887022 RBDXAVTXQJVJRP-XMMPIXPASA-N 430.504 4.942 0 50 IJAA Cc1cc(NC(=O)c2ncoc2[C@H]2CCCO2)n(-c2cc(C(F)(F)F)ccc2Cl)n1 1318616822 NEBMWRHDTIPUDO-CQSZACIVSA-N 440.809 4.945 0 50 IJAA O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)OCC1c2ccccc2-c2ccccc21 1857779185 ARVYMSGJFOTGAQ-UHFFFAOYSA-N 426.472 4.947 0 50 IJAA COC(=O)c1ccc2ncnc(N[C@H]3CCCc4ccc(Br)cc4C3)c2c1 2325862197 MVGRHAMPSPMSAD-KRWDZBQOSA-N 426.314 4.538 0 50 IJAA COc1ccc([C@@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 1425596 IDIIXCDNVWBCEH-LADGPHEKSA-N 439.895 4.896 0 50 IJAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(OC)c2)sc2c1CCCCCC2 2081623 UGRZDTOCCJRBGA-UHFFFAOYSA-N 431.554 4.782 0 50 IJAA CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2)C(C)C 11999555 MMPFGENWQWECRC-AREMUKBSSA-N 445.611 4.535 0 50 IJAA COCc1ccc(C(=O)NC[C@H]2Cc3cc(C)cc(-c4nc5ccccc5s4)c3O2)o1 12031122 FATYYBGGZYQDTR-QGZVFWFLSA-N 434.517 4.745 0 50 IJAA CO[C@@H](C(=O)N1CCC[C@H](c2nc(SCc3ccccn3)ncc2C)C1)c1ccccc1 12098948 LXIGWATWWXQYGU-NZQKXSOJSA-N 448.592 4.566 0 50 IJAA Cc1cc(=O)c(C(=O)N2CCCCC2)c2n1-c1ccccc1S[C@@H](c1ccccn1)C2 12152600 FWDGFEFYAUOKBS-HSZRJFAPSA-N 431.561 4.557 0 50 IJAA COc1cc2cc(CNCc3ccccc3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 12453980 XQNQLNUIFRTBAU-UHFFFAOYSA-N 428.532 4.665 0 50 IJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCCOc4cccnc4)CC3)cc2)c(C)c1 12457057 KCTIJOCUVXPEBX-UHFFFAOYSA-N 444.579 4.588 0 50 IJAA CCc1noc(C)c1C(=O)N(C)CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1 12594732 OGPXQQLMECWJDM-UHFFFAOYSA-N 437.506 4.591 0 50 IJAA CN(Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1 19788871 YIFHGSDCUKLYIS-UHFFFAOYSA-N 435.837 4.841 0 50 IJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100724599 DGYIORVYEFFGSJ-NJDAHSKKSA-N 438.405 4.757 0 50 IJAA CC(C)(CO)[C@@H](NC(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1)c1cccs1 239760946 CIPPGDSSVNDBFO-QFIPXVFZSA-N 449.576 4.832 0 50 IJAA O=C(Nc1ncc(-c2ccc(F)cc2)s1)c1occc1CS(=O)(=O)c1ccccc1 432194545 HVNKSITXCVPYKP-UHFFFAOYSA-N 442.493 4.768 0 50 IJAA COc1ccc2c(C)c(C(=O)N3CCC4(CC3)OCCc3sccc34)oc2c1OC 2356166926 PBFOZBPSDYGUJN-UHFFFAOYSA-N 427.522 4.524 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccncc2)cc1 1146204 KTBMBCKADKALSY-UHFFFAOYSA-N 445.548 4.767 0 50 IJAA COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(F)c(F)c1 1162642 UAZOPFABXLXYHQ-NRFANRHFSA-N 439.487 4.558 0 50 IJAA O=C(Nc1ccccc1N1CCOCC1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2435706 OFMBRDSKQRDFCB-UHFFFAOYSA-N 426.472 4.549 0 50 IJAA CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1 2901174 PBYSHMALKRSBIQ-UHFFFAOYSA-N 441.347 4.989 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1 6397142 KLZRMPINXQIMTM-UHFFFAOYSA-N 438.896 4.679 0 50 IJAA CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(Cl)c1OCc1cccc(F)c1 9296124 CFWHJRWVODZVCL-WQRHYEAKSA-N 448.947 4.877 0 50 IJAA CSCc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)o1 12027012 SKVPTTHGAUMYMS-INIZCTEOSA-N 434.989 4.745 0 50 IJAA O=C(c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)N1CCN(c2ccccc2O)CC1 12308048 AIJJETNJWHFXQR-UHFFFAOYSA-N 447.922 4.740 0 50 IJAA O=C(Nc1ccc2c(c1)CN(C(=O)c1ccc3c(c1)OCO3)CC2)c1ccccc1Cl 12459731 RMLOAAKAYAKUSQ-UHFFFAOYSA-N 434.879 4.520 0 50 IJAA Cc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)o1 14994688 HZKONGFDVPGAOG-FQEVSTJZSA-N 426.586 4.591 0 50 IJAA O=C(CCSCCC(=O)NCCCCc1ccccc1)NCCCCc1ccccc1 16226001 DHJZGIOTQRNQTJ-UHFFFAOYSA-N 440.653 4.778 0 50 IJAA CCCc1cc2c(s1)N[C@@H](c1cc(OC)c(OCC)cc1Br)NC2=O 17094328 QMBUIXIQUIKSEC-INIZCTEOSA-N 425.348 4.725 0 50 IJAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(Cc5ccco5)CC4)cc3)sc2c1 22752746 FPGQRBLGPSWDGW-UHFFFAOYSA-N 446.576 4.621 0 50 IJAA COCCn1ccc2c(NC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cccc21 238899597 GTRJBCYSWVSSNW-IYARVYRRSA-N 429.561 4.557 0 50 IJAA CCCCc1oc2ccccc2c1C(=O)Nc1ccc(OCCN2CCN(C)CC2)cc1 2325862999 PYRLMQSDPGIEIG-UHFFFAOYSA-N 435.568 4.654 0 50 IJAA COc1c(C(=O)NC(=S)Nc2ccc(C)cc2O)cc2ccccc2c1Br 1065685 PULBIBMQNMXDRM-UHFFFAOYSA-N 445.338 4.752 0 50 IJAA CCOc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 1137855 NIFUTKGOXZWXTK-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA CN(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccccc1 2853209 KUWSRPOMERNGEV-UHFFFAOYSA-N 434.439 4.783 0 50 IJAA Cc1cccc(-c2nc3c4ccccc4nc(N4CCN(c5ccccc5F)CC4)n3n2)c1 8604780 MKKPPRSBAWYQTJ-UHFFFAOYSA-N 438.510 4.719 0 50 IJAA Cc1cc(C)n(CC(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)n1 11840636 HYGUPLTUHLNBOW-UHFFFAOYSA-N 436.644 4.534 0 50 IJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cccc(OC)c2OC)CC3)cc1Cl 11978504 JAFQYLNEVZHCHQ-SFHVURJKSA-N 444.959 4.607 0 50 IJAA Cc1nc(CC(=O)NC[C@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)cs1 12048436 ZHVZIHYSQSXTTF-MRXNPFEDSA-N 432.467 4.800 0 50 IJAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1cc(C)nn1C)C2 12159293 LIBOKGBHOHIFPY-UHFFFAOYSA-N 433.533 4.654 0 50 IJAA Cc1csc([C@H](C)N(C)C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C)n1 12282831 COOJWDAEDYGKTM-HNNXBMFYSA-N 438.582 4.606 0 50 IJAA COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1OC1CCN(C(C)C)CC1 12467448 JSNALYMBOLEMGB-NRFANRHFSA-N 440.559 4.716 0 50 IJAA C[C@@H](c1cccs1)N(C)C(=O)c1cc(-c2cccc3cccnc23)cc(-n2cnnn2)c1 14885979 WUXQLRQUZMLFQT-INIZCTEOSA-N 440.532 4.772 0 50 IJAA CCN(CC)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 14887730 FLDSVNKVHLXMLM-UHFFFAOYSA-N 429.446 4.708 0 50 IJAA O=C(CCC1CCN(Cc2c[nH]c3ccccc23)CC1)N[C@H]1CCN(Cc2ccccc2)C1 15064426 OYKVHZMTYHYLAL-VWLOTQADSA-N 444.623 4.551 0 50 IJAA COC(=O)c1c(NC(=S)Nc2ccc3c(c2)OCCO3)sc2c1CCCCCC2 16346436 FPHAAVBURBLOBH-UHFFFAOYSA-N 432.567 4.774 0 50 IJAA FC(F)(F)c1ccc(-c2nc(CN3CCn4c(Br)cnc4C3)cs2)cc1 170616786 GKQWTGXSCXJSOA-UHFFFAOYSA-N 443.292 4.804 0 50 IJAA Cc1ccc([C@H](O)CN[C@H]2C[C@]3(CCN(C(=O)OC(C)(C)C)C3)Oc3ccccc32)cc1 252513122 XKHLZEVQOVFCAZ-VRUMLPLGSA-N 438.568 4.521 0 50 IJAA 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[C@]3(C)[C@@H]1[C@H]2C 253598817 FWCXELAAYFYCSR-UIBIBRDPSA-N 432.645 4.765 0 50 IJAA biogenic,in-vitro O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1 431972132 VVIJFKNRPIYHJT-QFIPXVFZSA-N 431.511 4.820 0 50 IJAA Cc1nc(NC(=O)C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)sc1C 1860768002 QYNZTKFTCMHHLN-UHFFFAOYSA-N 427.338 4.767 0 50 IJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccc4O)cc3N2)cc1 866106 XKZBOHYKZZVXLD-KXBFYZLASA-N 446.429 4.818 0 50 IJAA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccccc1C 1120668 QRKVDZDSCWBUEA-UHFFFAOYSA-N 431.410 4.731 0 50 IJAA CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccccc1 1138854 OGNBUDOGNJCCAM-FDDCHVKYSA-N 429.520 4.722 0 50 IJAA Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 1196998 QWDADKWEZWTUBY-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3n2)cc1 2980787 YNEIPJGLGOBWJF-UHFFFAOYSA-N 445.548 4.563 0 50 IJAA C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 9260913 ASJZNKZNABXZGR-NQIIRXRSSA-N 436.581 4.633 0 50 IJAA COc1cc(CN2CCC[C@H](C(=O)N3CCCCCC3)C2)ccc1OCc1ccccc1 9831799 IERIYVKOPINVAE-DEOSSOPVSA-N 436.596 4.889 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CCc1cn2ccccc2n1 11935494 ISUZTUWBOIPOEU-NRFANRHFSA-N 427.552 4.591 0 50 IJAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1 12073552 NQYHEDLYSBYHGL-UHFFFAOYSA-N 443.551 4.609 0 50 IJAA Cc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1C 12649668 YCPLYLACUXHNFJ-XBLGPDGASA-N 429.362 4.592 0 50 IJAA O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCCCC1)c1cccs1 13940277 KPIZJYKGIGLXTD-VKAVYKQESA-N 433.371 4.684 0 50 IJAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc3cccc(F)c3n2)C1 15065297 BSISNTZOBHDJRN-RUZDIDTESA-N 438.474 4.541 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)sc3c2CCC3)cc1 17094929 BAMMETVZPNZHSN-HZPDHXFCSA-N 426.538 4.627 0 50 IJAA Cc1ccc(C(C)C)c(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)c1 239025434 BPHKVHYPMUVSEY-JKNIEJROSA-N 441.527 4.895 0 50 IJAA CC[C@H](NC(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 239038572 DMFZBFSDPYBGJX-WOIUINJBSA-N 437.584 4.926 0 50 IJAA O=C(Nc1ccccc1Cc1ccccc1)N1CCOC[C@H]1c1nc(-c2cccs2)no1 241776831 RTASNQGRAPUKIV-FQEVSTJZSA-N 446.532 4.994 0 50 IJAA CC(C)(C)[C@H]1CC[C@](CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)(n2cccc2)CC1 252511494 HHUBVOMUZLNONT-RSOWOKRSSA-N 435.612 4.617 0 50 IJAA biogenic 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[C@H](N)[C@@]23C)O[C@]12CC[C@@H](C)CO2 257348774 IRWYOEWZLBXEDZ-WAOUEKMFSA-N 431.661 4.731 0 50 IJAA C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 638622 BUPNTSBTEZHJAC-MRXNPFEDSA-N 428.941 4.656 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)s1 654353 ZRQAVNBKPLOBQF-HXUWFJFHSA-N 437.418 4.692 0 50 IJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc(C(=O)N(C)C)c1C 657117 ZDKAJJFWMYTLPH-SDNWHVSQSA-N 442.581 4.884 0 50 IJAA Nc1c(C(=O)Nc2ccc(Br)cc2)sc2nc(-c3ccncc3)ccc12 1026426 FCZPFSZZMYVSRU-UHFFFAOYSA-N 425.311 4.955 0 50 IJAA CN(c1ccccc1C(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 1117399 QEKGJMHPTZEJNO-UHFFFAOYSA-N 434.439 4.783 0 50 IJAA CC1=CC[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)C1 1137428 IHPUGLFJETVAQS-SJORKVTESA-N 446.425 4.953 0 50 IJAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O 2882947 JJSWDBIJWTWUDT-UHFFFAOYSA-N 425.699 4.743 0 50 IJAA O=C(Cc1cccc2ccccc12)NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1 11841117 LAMSHPFORVJUMX-HXUWFJFHSA-N 429.907 4.613 0 50 IJAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 12005263 NDJJQTJOQRITGA-DEOSSOPVSA-N 436.575 4.620 0 50 IJAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1cccc2ccccc12 14990945 UJIXQSHLCGGCHT-FQEVSTJZSA-N 436.939 4.893 0 50 IJAA C[C@H](c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C1=O 15004455 XOAIWKKCURUBNK-QGZVFWFLSA-N 449.551 4.567 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN([C@@H](C)Cc2ccccc2F)CC1 15064587 XYPGNHZLJJRGSZ-SFHVURJKSA-N 436.531 4.551 0 50 IJAA COc1ccccc1/C=C/CN1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1 15071766 FDERPZAHDLGQDS-VQHVLOKHSA-N 446.551 4.503 0 50 IJAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(I)cc1 16448318 VYXAFYDELNNLSN-UHFFFAOYSA-N 448.304 4.606 0 50 IJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc(C)c(C)c2C(=O)NC2CCCCC2)C1 17098093 DEHQHRZNOXNJIQ-ZWKOTPCHSA-N 432.586 4.813 0 50 IJAA Cc1ccccc1Cn1nc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1C 20616320 KNEMSSRJXPVLEE-UHFFFAOYSA-N 430.508 4.984 0 50 IJAA O=C(CN1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1cccs1)NC[C@H]1CCCO1 245228831 GHSXEMHWLUJWSP-GYCJOSAFSA-N 437.565 4.673 0 50 IJAA Cc1cnn(-c2ccc(NC(=O)c3ccccc3OCCN3CCCC[C@@H]3C)cc2F)c1 1353943916 NUOAGDJGQURHHL-IBGZPJMESA-N 436.531 4.825 0 50 IJAA O=C1C[C@@H](NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)c2ccccc21 1875329387 SWTOAPNHBVQCFW-NZYDNVMFSA-N 436.939 4.557 0 50 IJAA O=C(Nc1cc(F)c(N2CCOCC2)cc1F)c1cc(-c2ccc3ccccc3c2)[nH]n1 1875332211 MBZMYRCWTMDVLG-UHFFFAOYSA-N 434.446 4.597 0 50 IJAA CCOC(=O)C1=C(c2ccccc2)N(CC)C(=O)N[C@H]1c1cccc(Br)c1 1875361097 POJYRTKSIJMBDM-SFHVURJKSA-N 429.314 4.510 0 50 IJAA Cc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1 654295 SZEVUNTUGSPPCO-QFIPXVFZSA-N 431.389 4.631 0 50 IJAA CCOc1c(Cl)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OC 1193592 YJYFCUIJKILUKV-DHDCSXOGSA-N 436.689 4.854 0 50 IJAA COc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(OC)c1 2763101 LQCWSRFTUGDGDU-UHFFFAOYSA-N 428.444 4.900 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2Cl)cc1 2978711 LCZJRSXOFDUUMZ-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)C12CC3CC(CC(C3)C1)C2 8782435 BAGDEVYEUDZQTK-UHFFFAOYSA-N 425.401 4.782 0 50 IJAA C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Br)cc1 11617476 JYTPQIWPCSXUOO-MRXNPFEDSA-N 437.337 4.724 0 50 IJAA C[C@H](NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1)c1ccccc1Cl 12591207 IZAGLJVKSLEQOO-INIZCTEOSA-N 426.944 4.611 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2F)n1C[C@@H]1CCCO1 14991946 DPOHGSUZQXOPGE-NRFANRHFSA-N 440.588 4.829 0 50 IJAA O=C(c1cncs1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 15006618 LNIZTYQXLGFBBL-OAQYLSRUSA-N 440.540 4.725 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)c1 19641762 VBKJHHYTRPAJDV-SANMLTNESA-N 435.531 4.905 0 50 IJAA Cc1cc([C@@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)on1 21718469 PXUWJCNGLQUBSI-AWEZNQCLSA-N 447.442 4.750 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC(N3CCCC3)CC2)c(F)c1 23338491 VSISAJWZJBCWPT-UHFFFAOYSA-N 434.559 4.747 0 50 IJAA CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2ccc(C)c(Cl)c2)CC1 225539588 SGTUPTYJQFKQCW-UHFFFAOYSA-N 443.396 4.520 0 50 IJAA C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257357535 ORXKASWXOVPKDV-ASTLTYRUSA-N 430.629 4.685 0 50 IJAA O=C(c1csc(-c2ccc(O)cc2)n1)N1CCC(O)(c2ccccc2C(F)(F)F)CC1 765622321 NBZVRPBKODCTMD-UHFFFAOYSA-N 448.466 4.658 0 50 IJAA COC(=O)[C@@H]1Cc2ccc(S(=O)(=O)N[C@H](c3ccc(C(C)(C)C)cc3)C(C)C)cc2C1 1875343349 YHKHNCWEWBQJMR-OFNKIYASSA-N 443.609 4.548 0 50 IJAA O=C1COc2cc(Br)cc(C(=O)N3CCCC[C@H]3c3cccc(Cl)c3)c2N1 1875347050 PSIICBJZAZXVMJ-INIZCTEOSA-N 449.732 4.801 0 50 IJAA O=C(Nc1ccc2c(c1)COC2)[C@H]1CC[C@H](n2cc(-c3ccc4cnccc4c3)nn2)C1 1875353102 JOAAMJFOIXKASK-MBSDFSHPSA-N 425.492 4.503 0 50 IJAA O=C(NC[C@H]1CCCO1)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2 730337 VRARLFGGKLOWAN-QGZVFWFLSA-N 434.561 4.941 0 50 IJAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 1178829 GFGTUUGTNHKIGR-UHFFFAOYSA-N 431.989 4.601 0 50 IJAA COc1ccc2cc(Br)ccc2c1CC(=O)NC1CC(C)(C)NC(C)(C)C1 2859661 MDDRWSNZRGJWKC-UHFFFAOYSA-N 433.390 4.579 0 50 IJAA CCOc1cc(C=O)cc(I)c1OCCCOc1ccc(C)cc1 2866718 RZZIMDZZBBHOPH-UHFFFAOYSA-N 440.277 4.659 0 50 IJAA CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 9192640 LIAAUUJRBIDDHU-UHFFFAOYSA-N 443.547 4.577 0 50 IJAA CN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)N(C)C1=S 9296071 OROLCVJLIGXMTP-SXGWCWSVSA-N 425.312 4.741 0 50 IJAA O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(N3CCCCC3)cc2)C1 11785921 CSAJXXUYAFJILS-RDGATRHJSA-N 449.570 4.583 0 50 IJAA COc1ccc(/C=C/CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 12156010 ZKFHCRQVMVPCFG-LHXJMTLCSA-N 438.641 4.566 0 50 IJAA Cc1nnc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)c3sccc3C)c2)s1 12707196 GTTWTWXTZWRZLG-KRWDZBQOSA-N 426.567 4.517 0 50 IJAA CN(CCc1ccccn1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccs3)C2)cc1 14885332 KZTGDIIYCQAUDW-QFIPXVFZSA-N 449.620 4.749 0 50 IJAA O=C(CCC1CCN(Cc2c[nH]c3ccccc23)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 15064425 OYKVHZMTYHYLAL-RUZDIDTESA-N 444.623 4.551 0 50 IJAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC)c(OC)c2)cc1 17780597 JVZNVYLQQMLRIQ-UHFFFAOYSA-N 431.444 4.942 0 50 IJAA O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)N[C@H](c1ccccc1)c1nccs1 170621220 HVEKWAZAOJJQHM-FUHWJXTLSA-N 429.954 4.505 0 50 IJAA CCOc1cc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc(OCC)c1OCC 624265 LRTQUXODBVAPFW-UHFFFAOYSA-N 448.947 4.625 0 50 IJAA CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865664 AJWKUUPOJWIAIL-NEPJUHHUSA-N 445.283 4.834 0 50 IJAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 1144393 LHCZLQJKAFZPMG-UHFFFAOYSA-N 438.334 4.850 0 50 IJAA CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccccc2F)cc1 1427938 ZUTDYBMLPFJXFQ-QFIPXVFZSA-N 431.423 4.735 0 50 IJAA O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1cccs1 2971510 RCXMAVLDVVNTOP-UHFFFAOYSA-N 429.530 4.762 0 50 IJAA Cc1ccc(C)c(NC(=O)CCc2c(C)n(C)c3cc(-c4ccccc4C)nn3c2=O)c1 8600500 YJCXAUGSCZTSFH-UHFFFAOYSA-N 428.536 4.505 0 50 IJAA Cc1cccc(N2CCN(C(=O)c3cc4c(=O)[nH]c5ccc(C)cc5c4s3)C[C@@H]2C)c1 8604776 OYLAGLIOBUVAOT-KRWDZBQOSA-N 431.561 4.711 0 50 IJAA CC(=O)c1ccc(OCc2cc(C(=O)N[C@H](c3ccncc3)c3ccc(F)cc3)no2)cc1 11937331 OKFGJUARVYLHAS-DEOSSOPVSA-N 445.450 4.510 0 50 IJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1 12055702 NMEMFWQLPFYEGG-LJQANCHMSA-N 433.483 4.849 0 50 IJAA COc1cccc(-c2cc(C(=O)O)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)c1 13645327 OATYVVHMFAEROM-UHFFFAOYSA-N 428.370 4.548 0 50 IJAA O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 16267693 WSUYZKKZUFCZQB-IAGOWNOFSA-N 430.287 4.806 0 50 IJAA CC(=O)Nc1ccc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)cc1 20472144 NODFZGJOKZYFKL-VWLOTQADSA-N 440.676 4.588 0 50 IJAA COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)Cc4ccccc4)nn32)cc1 100901987 WLIKXXNVVWSVCA-QHCPKHFHSA-N 437.503 4.524 0 50 IJAA CC(C)(C)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101719395 RERBILWPBDDPLO-GGEUNONFSA-N 445.559 4.532 0 50 IJAA Cn1cc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)c2cc(F)ccc21 225486305 QEZMINVRJCRUCB-LJQANCHMSA-N 434.298 4.868 0 50 IJAA Cc1cc2ncn(S(=O)(=O)c3cc(Cl)c(Cl)cc3Br)c2cc1C 1775971014 CKYUHXOVGVDKNZ-UHFFFAOYSA-N 434.142 4.959 0 50 IJAA C[C@@H]1CCC[C@@H](CNC(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)C1 2325719578 GHIWCKZGKGJKJS-HUUCEWRRSA-N 427.476 4.755 0 50 IJAA Cc1cc(Cl)cnc1NC(=O)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820139 BEPIWWDKGNMGQR-UHFFFAOYSA-N 426.731 4.570 0 50 IJAA CCS(=O)(=O)c1ccccc1CC(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820430 VSZDDYITPZJIAZ-UHFFFAOYSA-N 440.392 4.611 0 50 IJAA CC[C@H](C(=O)NS(=O)(=O)c1c(C)cc(Br)cc1C)c1ccc(Cl)cc1 2325842052 NCSWGTAATFTRBF-INIZCTEOSA-N 444.778 4.718 0 50 IJAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc(Br)ccc2OC)c1 724670 QDJLAHYRMRTLBP-NSHDSACASA-N 437.359 4.804 0 50 IJAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O 1119557 UJCZBEPLEMZVEW-UHFFFAOYSA-N 428.941 4.720 0 50 IJAA Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1142799 HHWIUOOOBMJWID-UHFFFAOYSA-N 434.989 4.919 0 50 IJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(C)cc(C)c4)cc3)CC2)cc1 2852653 JGKFVKAQXQJGQT-UHFFFAOYSA-N 427.548 4.827 0 50 IJAA C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C1 6072772 XGKRPLHQVQUTQL-HUUCEWRRSA-N 430.961 4.566 0 50 IJAA CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(OC)cc1 8816517 QFCRMAQRKNDGST-UHFFFAOYSA-N 436.459 4.723 0 50 IJAA C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccccc1 9232067 QPQWKFRPOXJQTF-PMACEKPBSA-N 434.609 4.934 0 50 IJAA O=C(C[C@@H](c1ccccc1)c1ccco1)N1CCC(CO)(CCOc2ccccc2)CC1 12570594 CTAYXNWTXGBCFZ-DEOSSOPVSA-N 433.548 4.872 0 50 IJAA COc1cc(-c2nc(CN3CCC(Oc4ccccc4OC)CC3)c(C)o2)ccc1F 12714444 XXUDCHLSUZIWSX-UHFFFAOYSA-N 426.488 4.850 0 50 IJAA COc1ccc(CN(C)CC2CCN(CCc3cccc(F)c3)CC2)c(Cl)c1OC 12717039 RYRZMMQCTJFDEB-UHFFFAOYSA-N 434.983 4.883 0 50 IJAA O=C(C[C@H](c1ccccc1)c1cc(Cl)ccc1O)N1CCN(Cc2ccccc2)CC1 16361726 LGALQIJNMPNPHA-HSZRJFAPSA-N 434.967 4.912 0 50 IJAA O=C(NCc1cccnc1)c1cccc(OC2CCN(C/C=C/c3ccccc3)CC2)c1 23251019 UCPWIWVMJISETL-UXBLZVDNSA-N 427.548 4.568 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)[C@@H](C)c2ccncn2)cc1F 55060818 WUBXYPQMPCAXGY-SFHVURJKSA-N 431.515 4.978 0 50 IJAA COc1ccc(-c2noc([C@@H](NC(=O)c3ccccc3Br)C(C)C)n2)cc1 238950791 ZMQRJWOZZNPGTD-KRWDZBQOSA-N 430.302 4.635 0 50 IJAA Cc1ccc(-c2nc(C)c(-c3nc([C@H]4CN(C)CCO4)nn3[C@@H](C)C(C)C)s2)cc1 1875347636 AMLLIKHTQVCBLD-PKOBYXMFSA-N 425.602 4.906 0 50 IJAA COc1cccc(C(=O)[C@@H]2CCCN(C[C@H](O)Cn3c4ccccc4c4ccccc43)C2)c1 2325853135 DXZXLDDRSSJVEA-YADHBBJMSA-N 442.559 4.759 0 50 IJAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)cc1OC 1934588 CPZFWZLESDRFBI-VZUCSPMQSA-N 437.277 4.741 0 50 IJAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)c1 8687362 VMECJSJEXVHJBG-KGENOOAVSA-N 434.879 4.536 0 50 IJAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)Cc1cccc(C(F)(F)F)c1 11815672 ZLWFWMWDQOJLHM-UHFFFAOYSA-N 436.493 4.800 0 50 IJAA Cc1c(C(=O)N2CCCC[C@H]2c2cccnc2)sc2ncnc(NCc3ccco3)c12 12026247 XRNZRDLCOWKMRT-SFHVURJKSA-N 433.537 4.967 0 50 IJAA CC(=O)NCCC1CCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1 12072477 JDIYNWZMRPKJJM-UHFFFAOYSA-N 430.596 4.894 0 50 IJAA COc1cc(CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)cc2c1OCO2 12073060 BEDACJUQRVFVAV-UHFFFAOYSA-N 448.922 4.847 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccccc2N(C)C)CC1 12300123 LGVGYQKEUNKQQH-RUZDIDTESA-N 449.639 4.594 0 50 IJAA CC(C)Oc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2c[nH]c3ccccc23)cc1 14999156 XLRCJTGNMAOWMD-RUZDIDTESA-N 445.607 4.916 0 50 IJAA COc1ccc2c(c1)C1=C([C@H](c3ccc(C)cc3)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=N1 25783853 ZYXIFFHDPZZVEO-DQEYMECFSA-N 440.478 4.947 0 50 IJAA CN(Cc1cccc(OC2CCN(C(=O)CC3CCCC3)CC2)c1)Cc1nccs1 55036406 JIRIEGNUTPKMSZ-UHFFFAOYSA-N 427.614 4.725 0 50 IJAA CN(C(=O)Nc1cccc(-c2nccn2C)c1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 170609727 JTNSKHAINFCOIW-RBUKOAKNSA-N 431.323 4.516 0 50 IJAA CN(C(=O)Nc1cccc(-c2nccn2C)c1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 170609729 JTNSKHAINFCOIW-RTBURBONSA-N 431.323 4.516 0 50 IJAA Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3c(C)[nH]c4ccccc34)[C@H]2C1=O 226830365 YPXKOARMYJJBTQ-UBFVSLLYSA-N 437.499 4.836 0 50 IJAA CC(C)c1ccc([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 245294778 AFJANWBPFDEJLC-AXMKBWGCSA-N 446.584 4.533 0 50 IJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc3[nH]ccc23)c2ccccc21 263586584 VYPNBDXFPLHOJG-NRFANRHFSA-N 432.524 4.734 0 50 IJAA biogenic O=C(Nc1cn(CC(F)(F)F)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 1857780046 CEVBMOXYTPCPLX-UHFFFAOYSA-N 431.370 4.505 0 50 IJAA COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C)c1-c1ccccc1 937365 JTMGXKAFWFFUMG-UHFFFAOYSA-N 441.505 4.788 0 50 IJAA CCOc1ccc(-c2c(=O)n(OCc3ccc(C(C)(C)C)cc3)c3ccccc3[n+]2[O-])cc1 1109296 JZCILJSLHOSSSD-UHFFFAOYSA-N 444.531 4.627 0 50 IJAA Cc1ccccc1-c1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1C 1126485 VDKDYKOFPBYFQM-UHFFFAOYSA-N 445.386 4.901 0 50 IJAA COc1ccc(NC(=O)c2c(NC(=O)C(Cl)(Cl)Cl)sc3c2CCC3)cc1 1204097 YQWOUNYSLIISGB-UHFFFAOYSA-N 433.744 4.806 0 50 IJAA O=C(N[C@@H]1CCCc2ccccc21)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2779256 ZOSGFDVULNKBGD-MRXNPFEDSA-N 426.398 4.816 0 50 IJAA CCC(=O)N(CCc1ccc(F)cc1)Cc1cc2cccc(C)c2nc1N1CCC[C@H](O)C1 12121936 PAWPOQRRBFWULE-DEOSSOPVSA-N 449.570 4.625 0 50 IJAA O=C(c1cccnc1)N1CCC[C@H](COc2ccc(CN3CCc4ccccc4C3)cc2)C1 12326839 ONLJCJVJHXILDN-QHCPKHFHSA-N 441.575 4.571 0 50 IJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C 13009768 NRGZANIQXZVHJG-UHFFFAOYSA-N 434.450 4.862 0 50 IJAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc3cccc(F)c3n2)C1 15065298 BSISNTZOBHDJRN-VWLOTQADSA-N 438.474 4.541 0 50 IJAA CCOc1ccccc1N1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1 16663030 IIEPXNVIPLFQDO-UHFFFAOYSA-N 432.564 4.995 0 50 IJAA CCOC(=O)C1=C(C)N(C)[C@H]2C=CC(OC(=O)C(c3ccccc3)c3ccccc3)=C[C@@H]12 170591625 IUPRIJXDPRTPLU-PKTZIBPZSA-N 429.516 4.583 0 50 IJAA Cc1ccc([C@H](Cn2ccnc2)NC(=O)N[C@H]2CCCc3cn(C4CCCC4)nc32)c(C)c1 461958884 NDWSLAMCWNCIDU-ZEQRLZLVSA-N 446.599 4.930 0 50 IJAA CC(=O)c1sc(NC(=O)c2nc(-n3cccc3)sc2-c2ccc(F)cc2)nc1C 952963532 AIAHKHHXCHJZMH-UHFFFAOYSA-N 426.498 4.960 0 50 IJAA C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCC([C@@H]5C(=O)Nc6ccccc65)CC4)cc3c2C1 1318164838 ANYPCEGVLYDUNA-LMKMVOKYSA-N 427.548 4.881 0 50 IJAA O=C1C[C@H](N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1 1442276 ZNNMGIKBGOPDTF-IBGZPJMESA-N 439.924 4.768 0 50 IJAA CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 2886187 RWJHYKWMHZGLMI-UHFFFAOYSA-N 433.533 4.741 0 50 IJAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccccc1C(F)(F)F)CC2 11814275 YLKSUQPBXPTYDK-NRFANRHFSA-N 446.513 4.675 0 50 IJAA O=C(c1csc2nc(-c3ccccc3)cn12)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 12430992 BHXQECRFBGIOTF-QGZVFWFLSA-N 427.533 4.959 0 50 IJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccccc2-c2ncc[nH]2)C1 12433758 FAGLFUWTHUGGAB-SFHVURJKSA-N 434.515 4.795 0 50 IJAA Cc1cccc2c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc(-c3ccncc3)nc12 13321315 ASAHPXDKNZRREC-UHFFFAOYSA-N 442.544 4.897 0 50 IJAA Cc1ccc(-c2c(-c3nnc(SCC(=O)NC4CCCC4)n3C)csc2C)cc1 17095092 QNXHZHBSCFPILA-UHFFFAOYSA-N 426.611 4.978 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2nc3c(s2)CCCC3)CC1)N1CCCCC1 20449830 HMFCTEYGZJCDQZ-UHFFFAOYSA-N 439.625 4.691 0 50 IJAA COc1cc2cc(CN3CCC[C@H](CO)C3)c(-c3cccc(Cl)c3)nc2cc1OC 72435477 ATYPLAVBRDLMAH-INIZCTEOSA-N 426.944 4.777 0 50 IJAA COC(=O)C[C@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1cccs1 222058062 WRIQCNXDDOKKSC-RQBCQMOYSA-N 440.403 4.593 0 50 IJAA Cc1cc(-c2csc(NC(=O)c3cc(Br)ncc3F)n2)c(F)cc1F 2325883704 LWSWIEFSQLEAPP-UHFFFAOYSA-N 428.233 4.946 0 50 IJAA O=C1c2ccc(Br)cc2C(=O)N1CNc1ccc(OCc2ccccc2)cc1 639211 GUGYPBUGIUBMBK-UHFFFAOYSA-N 437.293 4.694 0 50 IJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CCCC1 674995 IHEGGJMSSCMLQU-DZGCQCFKSA-N 443.267 4.542 0 50 IJAA CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 1117425 YBSFBOZIDDDLQC-UHFFFAOYSA-N 426.582 4.799 0 50 IJAA COc1ccc(O[C@@H]2C(=O)N(c3ccc(C)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)cc1 1147999 PEIZQMVJGVIQOG-DQEYMECFSA-N 433.504 4.865 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)NC3CCCCCC3)cc2)S(C)(=O)=O)cc1C 1152863 YLNRNGZDDIYQRE-UHFFFAOYSA-N 428.598 4.722 0 50 IJAA CC(C)(C)N(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1158081 BUKLWRRCTQCVPP-XMMPIXPASA-N 440.543 4.721 0 50 IJAA CCCCN1C=C(C(=O)OC)C(c2ccccc2OCc2ccccc2)C(C(=O)OC)=C1 2838952 WUNCACFIOWMLFM-UHFFFAOYSA-N 435.520 4.579 0 50 IJAA COc1cc(NC(=S)Nc2ccc(Br)cc2Cl)cc(OC)c1OC 2853023 RZFNEFLOFDMBBX-UHFFFAOYSA-N 431.739 4.937 0 50 IJAA CN(C)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 2863966 ACGNDHVTEKJWRS-UHFFFAOYSA-N 428.355 4.795 0 50 IJAA COc1c(C(=O)Nc2ccccc2N2CCOCC2)cc2ccccc2c1Br 2881427 GNMMZMGKFRNXFH-UHFFFAOYSA-N 441.325 4.700 0 50 IJAA COc1cc(Br)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)c1O 3005389 GPRSHWJURMMFKM-UHFFFAOYSA-N 435.343 4.787 0 50 IJAA CSc1nnc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)n1-c1ccc(F)cc1 11791183 LGMSBDUPFQPZJU-UHFFFAOYSA-N 445.523 4.703 0 50 IJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(Cc2ccc(CO)o2)C1 12209093 CJVUOVUVBAKMCM-HXUWFJFHSA-N 429.520 4.771 0 50 IJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc2N2CCCCC2)cc1 13153741 DDYQRCVQZBIQJJ-FGZHOGPDSA-N 443.547 4.693 0 50 IJAA CSc1ncc(CN2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)cn1 15068568 NJCJZONLOMGLHJ-LJQANCHMSA-N 432.593 4.508 0 50 IJAA C=C/C=c1/nc([Sn](CCCC)(CCCC)CCCC)cc/c1=C/C 169964449 YRBFKFHZQDPOEC-CHCSYVTFSA-N 434.256 4.905 0 50 IJAA Cc1ccc(COc2ccc(CNc3ccc(C(=O)N4CCC(O)CC4)cc3)cc2)cc1 170616122 FOCINDGIYXRKKK-UHFFFAOYSA-N 430.548 4.783 0 50 IJAA Cc1ccc(NC(=O)CN2CCC[C@@H]2[C@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1 247954432 ZMFJFVWMLQEKEL-XUZZJYLKSA-N 426.004 4.964 0 50 IJAA O=C(N[C@H]1CCCN(C(=O)c2cc(-c3ccc(F)cc3)on2)C1)c1ccc2ccccc2c1 474751666 CCQNEAXSFPXUDA-QFIPXVFZSA-N 443.478 4.669 0 50 IJAA CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccccc1 1138853 OGNBUDOGNJCCAM-WZONZLPQSA-N 429.520 4.722 0 50 IJAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1 2985070 SGMLADDQWGIQLR-UHFFFAOYSA-N 445.548 4.645 0 50 IJAA O=C(c1ccc(Cl)cc1OC1CCN(C2Cc3ccccc3C2)CC1)N1CCCCC1 12202919 URDCXPYKJSDWED-UHFFFAOYSA-N 438.999 4.977 0 50 IJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 12383208 RJVQLNZDMQEKTD-GACUPHCCSA-N 445.518 4.771 0 50 IJAA CC(C)c1ccc([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 245294782 AFJANWBPFDEJLC-VLECTGLKSA-N 446.584 4.533 0 50 IJAA COc1c[nH]c(C(=O)N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1=O 824528190 ARKFPVRWJUKAMU-GIFBTTEWSA-N 440.971 4.693 0 50 IJAA O=C(Nc1cccc2nc[nH]c12)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccnc1 1875259504 SAFWMRSQAJSLLJ-UHFFFAOYSA-N 445.486 4.670 0 50 IJAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCc3ccc(C)cc3C1)C(=O)OC2 1875343210 FZDZHBDCFUAAJD-OMCISZLKSA-N 449.547 4.542 0 50 IJAA CC(C)c1noc2nc(-c3cccnc3)cc(C(=O)Nc3ccc4c(c3)CN(C)C(=O)N4)c12 2325741779 MYWJYAVQDQKQNH-UHFFFAOYSA-N 442.479 4.638 0 50 IJAA COC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)sc(C)c1C 1803348 IULZCPSZLCPTQS-UHFFFAOYSA-N 447.607 4.684 0 50 IJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)N2C(=O)CCSC2=N1 2278097 QLPQXEOCWYHJFP-FQEVSTJZSA-N 426.925 4.734 0 50 IJAA Cc1cccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c1C 2815642 VSDJCAAKISGIRE-UHFFFAOYSA-N 426.582 4.505 0 50 IJAA O=C(CCC1CCN(Cc2ccc(Cl)s2)CC1)N1CCN(c2ccccc2)CC1 11938480 UGIQCBSISHXKJG-UHFFFAOYSA-N 432.033 4.743 0 50 IJAA CC1(C)C[C@H](C(=O)NC[C@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)CCO1 12039927 SCFCFCACASFSRQ-IAGOWNOFSA-N 433.470 4.997 0 50 IJAA CSCC[C@@H](C)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 12208461 KDZBBTFNDZSSRS-QGZVFWFLSA-N 425.038 4.951 0 50 IJAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cccc(Cl)c2)CC1)c1ccccc1 12385644 ATJJFEYUUQKVSR-QHCPKHFHSA-N 438.959 4.700 0 50 IJAA O=C(NC[C@H]1Cc2c(F)ccc(-c3ncccn3)c2O1)C(c1ccccc1)c1ccccc1 12572063 IZRGORYBGYYOPO-HXUWFJFHSA-N 439.490 4.535 0 50 IJAA O=c1c(Cl)c(Cl)cnn1-c1ccc(NCCOc2ccc(F)c(F)c2)c(Cl)c1 225413700 XLVMTZHBFFEYRM-UHFFFAOYSA-N 446.668 4.962 0 50 IJAA CN(C)c1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)c1 252493587 NDKJBGUFHZBNHI-QHCPKHFHSA-N 439.968 4.946 0 50 IJAA CCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@@]12C 253595723 HVUYZRAQHFYMES-OVVVXGLUSA-N 446.584 4.603 0 50 IJAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 1857525324 XWCNCRAHMRTGCU-OSLLFCDESA-N 430.629 4.685 0 50 IJAA Cc1ccc(Cc2nc(-c3cn(CC4CCCCC4)nn3)nn2C2C[C@@H](C)O[C@H](C)C2)o1 1875348549 VFFSZWNMXHJUAX-QZTJIDSGSA-N 438.576 4.738 0 50 IJAA C[C@H](OC(=O)c1ccc2c(c1O)OC(C)(C)C2)C(=O)N[C@H](C)c1cccc2ccccc12 2325860672 PJXFONLQUWCYIK-CVEARBPZSA-N 433.504 4.682 0 50 IJAA CCN(CC)CCn1c(=N)n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc21 972481 ZTLZVZBQPNEMQD-UHFFFAOYSA-N 426.564 4.814 0 50 IJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1N1CCOCC1 1065322 CYNAGABYSGHVTC-GFCCVEGCSA-N 429.731 4.889 0 50 IJAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 1111585 WGENGIQLLVQPAA-UHFFFAOYSA-N 436.533 4.593 0 50 IJAA aggregator O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1nc(-c2ccccc2)cs1 1119647 LGUWTLMEFRIIER-UHFFFAOYSA-N 427.942 4.979 0 50 IJAA CSc1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 1137623 UVJDTGIAOMEVNG-UHFFFAOYSA-N 426.563 4.627 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 1198546 FYJHWYBSOOQUEK-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA COc1cccc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)c1 2180175 JNKHAQIBYBAWRF-JCMHNJIXSA-N 445.471 4.506 0 50 IJAA CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)/C=C/C(=O)O 8455826 QZJQGUNBHDBJHX-AATRIKPKSA-N 428.293 4.866 0 50 IJAA COc1cccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)c1OC 8587218 PORMGTCBJIKOHK-OAQYLSRUSA-N 443.956 4.934 0 50 IJAA Cc1csc(CNC(=O)c2cc(Cl)ccc2OC2CCN(C3CCCC3)CC2)n1 11999541 VGYDLEMJFIVOAT-UHFFFAOYSA-N 434.005 4.821 0 50 IJAA Cc1ccc(-c2cc(C(=O)N(C)CC3CCN(CCc4ccc(F)cc4)CC3)[nH]n2)s1 12446417 GKPQSCMLPJRUQU-UHFFFAOYSA-N 440.588 4.612 0 50 IJAA Cc1cc(NS(=O)(=O)c2ccc(Br)s2)nn1Cc1ccc(Cl)cc1 19645346 OABFOGWUZWBAQE-UHFFFAOYSA-N 446.779 4.518 0 50 IJAA CCc1cccc(CC)c1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 169621122 HNILOWHGTIDWBZ-VWLOTQADSA-N 440.547 4.773 0 50 IJAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Br)cc1 950767 QBDIPEDQXVLQIF-AWEZNQCLSA-N 445.260 4.910 0 50 IJAA CCOc1cc(C(=O)Nc2nnc(CCc3ccccc3)s2)cc(OCC)c1OCC 1113335 PNHVUTCWNHMITD-UHFFFAOYSA-N 441.553 4.772 0 50 IJAA Cc1cccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CC(C)(C)CC3=O)n1 1151079 QGYSOEFXBNASGY-UHFFFAOYSA-N 435.911 4.602 0 50 IJAA O[C@H](COc1ccc(Br)cc1)CN(Cc1ccccc1)Cc1ccccc1 1165600 WNGGJGGXJPRFJK-QFIPXVFZSA-N 426.354 4.891 0 50 IJAA COc1ccccc1C(=O)Nc1c(C(=O)NCc2ccco2)sc2nc(C)cc(C)c12 1428490 PTTATLJISDTKSD-UHFFFAOYSA-N 435.505 4.697 0 50 IJAA CC[C@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)(F)F)cc5C5CC5)nc4c23)C1 2789861 DMEJUIRUMVLRNA-NSHDSACASA-N 446.502 4.995 0 50 IJAA Cc1nc(C)c(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)s1 11933840 PDBBHZVGSOMXCH-HSZRJFAPSA-N 441.641 4.602 0 50 IJAA COc1cc(C)c(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1C 12442366 DVVMJEOWTLIWMX-UHFFFAOYSA-N 432.568 4.527 0 50 IJAA COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1 13556366 NJFAWKDEUTVGFG-UHFFFAOYSA-N 447.604 4.808 0 50 IJAA COc1cc(CN(Cc2ccccn2)C(=O)[C@H]2CCCO2)ccc1OC1CCCCCC1 14972595 PWEOZQKBZSAZQI-XMMPIXPASA-N 438.568 4.900 0 50 IJAA CN(Cc1cccc(OC[C@H](O)CN2CCCCCC2)c1)Cc1cc2cc(F)ccc2[nH]1 15071724 UXLOSEJNBBJNOM-XMMPIXPASA-N 439.575 4.555 0 50 IJAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccc(OC)cc1 17095057 UYHXXLVYZVAULY-UHFFFAOYSA-N 426.563 4.739 0 50 IJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C)c(C)c3)c2C(N)=O)C1 19632139 JOSFSPPYPYFXJQ-ZWKOTPCHSA-N 440.565 4.825 0 50 IJAA Cc1nccn1CCN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 20322267 KHWDJNSZFTYNMI-UHFFFAOYSA-N 425.536 4.982 0 50 IJAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 25579584 NILJCKULXNOTME-CQSZACIVSA-N 428.788 4.895 0 50 IJAA Cc1ccc(-n2c(SCc3cc(Br)no3)nnc2-c2ccncc2)cc1C 170610400 IISXFHNZTGOOLW-UHFFFAOYSA-N 442.342 4.989 0 50 IJAA O=C(O)c1cccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)c1 1154297 PHXLIFHCVPWOMM-UHFFFAOYSA-N 438.233 4.740 0 50 IJAA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)c1 1218777 QOMPRVXPXSMESB-OAHLLOKOSA-N 434.751 4.547 0 50 IJAA CCSc1nnc2c(n1)O[C@H](c1ccccc1OC)Nc1ccc(Br)cc1-2 2086925 UVYSJCKEQAIKRO-QGZVFWFLSA-N 445.342 4.925 0 50 IJAA CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 2453810 KMINSHWAWXIORA-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA O=C(CCSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccccc1 2890362 UJIYPMDYXNVIKY-UHFFFAOYSA-N 430.533 4.967 0 50 IJAA CC(C)CC(=O)C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 11662211 ZQPYJCUELILNNE-HXUWFJFHSA-N 431.536 4.627 0 50 IJAA COC(=O)c1ccc(-c2nc(CN3CCC(c4nc5ccccc5[nH]4)CC3)c(C)o2)cc1 12317841 VMJOJBXVXFQTQW-UHFFFAOYSA-N 430.508 4.693 0 50 IJAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)CCc2scnc2C)C1 12386611 SOGSHBPGQOUKOU-IWXKUNQBSA-N 426.582 4.660 0 50 IJAA Cc1c(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)[nH]c2ccc(Cl)cc12 12436395 HKFFNOZXSQNPAB-KRWDZBQOSA-N 425.916 4.618 0 50 IJAA Cc1cc(C)n(CCCN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)n1 12447887 PHFDLQQYGAIFDY-DEOSSOPVSA-N 433.556 4.571 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(NC(C)=O)cc3)C2)cc1Cl 15068145 CCJSOQYVEJBOAV-SFHVURJKSA-N 443.975 4.938 0 50 IJAA COc1cc(OC)c(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)cc1Br 39769808 IXORKMKIFBXZBV-KNQAVFIVSA-N 437.422 4.695 0 50 IJAA NC[C@@H]1CCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 1875342567 XVPYGZSEDDTOBF-OXVFXORMSA-N 434.543 4.779 0 50 IJAA C[C@@H](Cc1cccs1)C(=O)N[C@H](c1cccc(S(C)(=O)=O)c1)c1ccc(F)c(F)c1 2325737678 BMCIEIBTITYOCV-LHSJRXKWSA-N 449.544 4.514 0 50 IJAA O=C1Nc2ccccc2SC[C@H]1CC(=O)N1c2ccccc2C[C@@H]1Cc1ccccc1 2325862465 UZWMJEWQUFNJNN-RTWAWAEBSA-N 428.557 4.938 0 50 IJAA COC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc2c1CC[C@H](c1ccccc1)C2 1019066 CYQJLJOJGXZAGM-JICACKBISA-N 435.549 4.501 0 50 IJAA CN(c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2891144 RPYLHWLCZGEQPU-UHFFFAOYSA-N 449.359 4.749 0 50 IJAA COc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1 9296385 JMPZBUSNUOGLQQ-QZTJIDSGSA-N 436.581 4.825 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cc2ccccc2o1 16475300 YIRXHDQZJOJXCW-UHFFFAOYSA-N 443.478 4.787 0 50 IJAA CC(=O)c1cccc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)c1 20293526 OVEGTUDLGMBOIS-RUZDIDTESA-N 425.661 4.832 0 50 IJAA CN(Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCCN(CCc2ccccc2F)C1 55061159 IKVAVGQWIKQJNS-JOCHJYFZSA-N 434.559 4.795 0 50 IJAA Cc1ccc(NC(=O)CN2CCC[C@H]2[C@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1 247954429 ZMFJFVWMLQEKEL-URXFXBBRSA-N 426.004 4.964 0 50 IJAA CC[C@H](C)[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(Cc2ccccc2)CC1 1360040117 NVNYAKPGCWQTPQ-RXFWQSSRSA-N 443.591 4.861 0 50 IJAA C[C@H](c1ccccc1Br)N(C)S(=O)(=O)c1cccc(Br)c1 1463385761 CMDGSWSBSHZEGW-LLVKDONJSA-N 433.165 4.593 0 50 IJAA CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccc(C)s1 717231 UWADIVYGSRCJIF-UHFFFAOYSA-N 441.549 4.953 0 50 IJAA CCn1cc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)cn1 11814221 BDLDTYGDSCEPRV-UHFFFAOYSA-N 427.552 4.902 0 50 IJAA COC(=O)c1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1 12202144 RJGGRSPAEQQDHV-XMMPIXPASA-N 445.519 4.654 0 50 IJAA COc1cccc(NC(=O)CCC2CCN(C(=O)c3cc(-c4ccccc4)no3)CC2)c1 12228821 LJLCCJDEGHESPI-UHFFFAOYSA-N 433.508 4.621 0 50 IJAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)CCc2cccs2)C1 14981837 UYTUWPVERLWOKX-LJQANCHMSA-N 438.622 4.873 0 50 IJAA O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC12CCN(C1CCN(Cc3ccccc3)CC1)CC2 15008099 ROAPUTOJPNURSI-QFIPXVFZSA-N 439.550 4.670 0 50 IJAA O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCCC2 19641770 NWJSZRAEKDZUQV-IRXDYDNUSA-N 444.597 4.685 0 50 IJAA O=S(=O)(Nc1noc2ccc(C(F)(F)F)cc12)c1ccc(OCC(F)(F)F)cc1 241435153 NLDZIAOQACCUJE-UHFFFAOYSA-N 440.321 4.589 0 50 IJAA 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]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 256080224 QOLRLLFJMZLYQJ-BFFJCWIHSA-N 430.629 4.973 0 50 IJAA Cc1cc(-c2cc(-c3nc(-c4cnc5cnccn45)no3)c3cnn(C(C)C)c3n2)c(C)o1 445642103 ZTMVYJLBSBNQCV-UHFFFAOYSA-N 440.467 4.649 0 50 IJAA CCOC(=O)C1=C(CNc2ccc(C)c(Cl)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 1069995 XUMIGMCWRXJXLE-IBGZPJMESA-N 434.323 4.585 0 50 IJAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1137974 PPHNQTPPBDIXHO-UHFFFAOYSA-N 439.286 4.523 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccn1 2396346 DIUGZEKQJWMRHO-UHFFFAOYSA-N 445.548 4.670 0 50 IJAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)CCc4ccncc4)CC3)cc2)c1 11816537 SHUFBAMPNIPBQZ-UHFFFAOYSA-N 427.548 4.867 0 50 IJAA c1cc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c2cccnc2c1 11909109 FDQIGFIHDKJJMD-NRFANRHFSA-N 433.625 4.592 0 50 IJAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(-c3ccco3)cc1)CC2 12054780 VMQITINGBRRRBA-XMMPIXPASA-N 444.575 4.916 0 50 IJAA Cc1occc1C(=O)NCc1nc(-c2ccc(NC(=O)Cc3ccccc3)cc2)oc1C 12097168 BHOYXYMNUOOXRV-UHFFFAOYSA-N 429.476 4.663 0 50 IJAA COCCN(C/C=C/c1ccc(OC)cc1)CC1CCN(Cc2ccccc2OC)CC1 12385232 PNJPFKSKIDUWPD-VOTSOKGWSA-N 438.612 4.578 0 50 IJAA CC[C@H]1CCCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1COC 12456533 KMPOIVWPTAEHDZ-KRWDZBQOSA-N 439.585 4.559 0 50 IJAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)cc1 15777201 LCFONHYYWNBYLA-HNNXBMFYSA-N 434.751 4.547 0 50 IJAA Cc1ccc([C@@H](C)NC(=O)c2cn(C)nc2C(=O)N[C@H](C)c2ccc(C)cc2C)c(C)c1 20617176 XPEKGECMVYQYNX-WOJBJXKFSA-N 432.568 4.636 0 50 IJAA CC(=O)O[C@@H]1C=C2C(C)=C[C@H]3[C@@H]4CC[C@@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 118917322 SDHHPVPFUVQWKY-ANLMBLDGSA-N 428.569 4.938 0 50 IJAA biogenic CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 876365 GSPCSUZMGVMNPM-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA CCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1 1069713 FMDIUQKGMRSICX-UHFFFAOYSA-N 425.286 4.899 0 50 IJAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1c1ccc(F)cc1 1115247 CFDRDQYPNRWWAQ-FYYLOGMGSA-N 427.504 4.955 0 50 IJAA biogenic O=C(CCNc1ccc(I)cc1)c1ccc(Br)cc1 2521060 BHBFXIUIYWYUCB-UHFFFAOYSA-N 430.083 4.739 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 2978841 SADXPSDDTZWSEI-UHFFFAOYSA-N 425.868 4.967 0 50 IJAA COc1ccccc1CN1CCC(CN(Cc2cnc(N(C)C)s2)CC(C)C)CC1 12051528 XIKHLFADKSSCSC-UHFFFAOYSA-N 430.662 4.588 0 50 IJAA O=C(CC[C@H]1CCCN(C2CSCCSC2)C1)Nc1ccc(C(F)(F)F)cc1 12055953 VWRDKTUHJKVSMP-OAHLLOKOSA-N 432.577 4.985 0 50 IJAA CC(C)CC(=O)[C@H]1CCCN(C(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 12183415 QQASOJIBOUOODH-NEKDWFFYSA-N 448.607 4.665 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2scc(-c3ccccc3)c2C(=O)NC2CC2)[C@@H](C(=O)O)C1 17102536 XOHBHMHQIBTMAE-MSOLQXFVSA-N 438.549 4.693 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCC3)[C@@H](C(=O)O)C1 19641800 GYHCBPRKEIHTBZ-ROUUACIJSA-N 444.597 4.685 0 50 IJAA Cc1nn2c(NCCCN3CCOCC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 20479713 GXDDEVARPHIZLK-UHFFFAOYSA-N 442.007 4.790 0 50 IJAA CCc1ccc(CN(C)Cc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn23)cc1 55036327 WRVNSSHPXSSFGY-UHFFFAOYSA-N 426.564 4.801 0 50 IJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4c(C)[nH]c5ccccc45)[C@H]3C2=O)cc1 226828124 IMAMIZIOEHBMBJ-UBFVSLLYSA-N 437.499 4.836 0 50 IJAA COc1ccc([C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)cc1 328600506 XZPJMLVSOLWWIY-BJKOFHAPSA-N 443.499 4.744 0 50 IJAA CCC[C@]1(CO)CN(Cc2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)CC[C@H]1O 1529185380 MDTYEUYLPQUZCY-DHIUTWEWSA-N 438.395 4.918 0 50 IJAA O=C(c1nc(N2CCCC2)sc1Cl)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822661 HKKVPZXZISOIBE-UHFFFAOYSA-N 426.369 4.734 0 50 IJAA CCc1nc(-c2nc[nH]n2)sc1C(=O)O[C@H](c1ccc(Br)cc1)C1CCC1 2325853695 ZKWIISREIRCACM-HNNXBMFYSA-N 447.358 4.951 0 50 IJAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 688643 AOWZLNPUYUYNRU-GOSISDBHSA-N 441.483 4.841 0 50 IJAA O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccc(I)c1 1051619 HUHSDCYUIPXQOC-UHFFFAOYSA-N 426.685 4.797 0 50 IJAA O=S(=O)(Cc1ccccc1)c1nc2ccccc2n1Cc1ccccc1Br 1060841 SGCMAORDPAFACE-UHFFFAOYSA-N 441.350 4.821 0 50 IJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)cc1 2251292 CFDNQXSJZDJKRD-RPWUZVMVSA-N 426.451 4.639 0 50 IJAA O=C(NC1CCCC1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1 2781620 LKNIIMBBCXIKRS-UHFFFAOYSA-N 442.363 4.862 0 50 IJAA CCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 2913156 WAQNIZNRVQPDHE-HXUWFJFHSA-N 440.525 4.570 0 50 IJAA Cc1cc(C)c(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)c(=O)[nH]1 11661467 BLECTHIQAMEWSG-HXUWFJFHSA-N 430.504 4.519 0 50 IJAA COc1ccc(/C=C/C(=O)N2CCC[C@@H](c3nc(C)ncc3Cc3ccccc3)C2)cc1 12164226 NIJHZYFOZQOZSZ-MEWQITQSSA-N 427.548 4.804 0 50 IJAA Cc1ccc(C[C@@]2(CCC(=O)NCC(c3ccccc3)c3ccccc3)CCC(=O)N2)cc1 14995331 IJSDHYFVQQEUPD-GDLZYMKVSA-N 440.587 4.915 0 50 IJAA CCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(OC)cc2)cc1 36410590 XORVAHQXRDLSFT-XMMPIXPASA-N 445.519 4.786 0 50 IJAA in-vitro CC(=N)N(C)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1 118883619 PKOXXIZJSVHLKU-UHFFFAOYSA-N 435.915 4.981 0 50 IJAA CC(C)[C@@H](c1nc(-c2cccc(Br)c2)no1)S(=O)(=O)C1CCCCC1 170606709 ICADENVSTMEBDP-INIZCTEOSA-N 427.364 4.944 0 50 IJAA COc1cccc2c1O[C@]1(C(=O)Nc3ccc(Cl)cc31)N1N=C(c3cccs3)C[C@@H]21 226416037 IFZHYUKJCNCGHH-HTAPYJJXSA-N 437.908 4.759 0 50 IJAA CC(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 1772492537 ASXLCKBCWZEEQY-HXUWFJFHSA-N 443.540 4.907 0 50 IJAA COc1cccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c1 654381 XXQPONOGKRMBIA-UHFFFAOYSA-N 446.528 4.682 0 50 IJAA COc1ccc(C)cc1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 720586 FAUKTAZIVSGFGW-UHFFFAOYSA-N 432.814 4.847 0 50 IJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 1206128 PPFGBECXHRKYIS-UHFFFAOYSA-N 448.466 4.924 0 50 IJAA CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)ccc1C 1297307 USUNOQUFTOUPMC-UHFFFAOYSA-N 438.940 4.910 0 50 IJAA Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C(F)(F)F)c4)c3C)ns2)cc1 8603050 OEHQGOXDONNJND-UHFFFAOYSA-N 444.442 4.674 0 50 IJAA aggregator Cc1ccccc1CCN1CCC(CN(C(=O)c2cc(C)c(C)[nH]c2=O)C2CCCC2)CC1 11754096 JUUYOCSWVPSOID-UHFFFAOYSA-N 449.639 4.640 0 50 IJAA O=C(c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 12851126 RYRNFUDALUUFKM-WOJBJXKFSA-N 426.442 4.742 0 50 IJAA CCOC(=O)C1=CN(CCCOC)C=C(C(=O)OCC)C1c1ccc(-c2ccccc2)cc1 16426323 SLAPAYLBLUKUBQ-UHFFFAOYSA-N 449.547 4.683 0 50 IJAA O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)CC1 19644053 UAALUMMFBXNDPR-UHFFFAOYSA-N 445.906 4.746 0 50 IJAA COc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)cc1 19645344 RUKHBAVXCOGWKF-UHFFFAOYSA-N 446.743 4.701 0 50 IJAA Clc1ccc(CN2C[C@H]3CN(Cc4ncc[nH]4)C[C@@]3(CCc3ccccc3)C2)s1 1772808832 CFLLLKOHPQWUSJ-WMZHIEFXSA-N 427.017 4.691 0 50 IJAA CCc1ccc([C@H](O)CN(Cc2ccccc2)C(=O)c2ccc3c(c2)CCC(=O)N3C)cc1 1875262658 MVPWPEVJDDULGU-AREMUKBSSA-N 442.559 4.534 0 50 IJAA CC(C)(c1ccc(OC(F)(F)F)cc1)c1noc(-c2ccc([C@H]3CCC(=O)N3)cc2)n1 1875334754 CRMYOZMSPHHDGX-QGZVFWFLSA-N 431.414 4.912 0 50 IJAA O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccc(Cl)cc1Cl 849985 RYCHBVUDIBECHL-UHFFFAOYSA-N 447.299 4.774 0 50 IJAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(I)cc2Cl)c1 1217828 ZNNGJCNNQQUCKT-UHFFFAOYSA-N 445.684 4.994 0 50 IJAA CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(Cl)c(Cl)c4)c(=O)n3n2)cc1 2533835 KTTFMZVIIRHKMK-PDGQHHTCSA-N 446.359 4.851 0 50 IJAA CCOc1ccc(Br)cc1/C=C1\NC(=S)N(c2ccc(Cl)cc2)C1=O 2856532 XWKHVTXPZIOOGD-GDNBJRDFSA-N 437.746 4.763 0 50 IJAA O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H](Sc1ccccc1)c1ccccc1 10058921 WDLAMTOGPGTAIY-HSZRJFAPSA-N 432.545 4.631 0 50 IJAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 13324760 XKKHJNROVKQGNY-UHFFFAOYSA-N 427.854 4.717 0 50 IJAA COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)Cc1ccc(F)cc1 15007937 MPAQFUNUHPSGOW-UHFFFAOYSA-N 435.543 4.500 0 50 IJAA Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COc2ccc(Cl)cc2Cl)CC1 16183812 WUEMTZNLFJLWQC-KRWDZBQOSA-N 429.775 4.517 0 50 IJAA CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)OC)cc1 17096561 MOAXXJWZQFDRAS-IAGOWNOFSA-N 429.538 4.902 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 19641789 RRMPMONTFVXXLA-PVAVHDDUSA-N 444.597 4.541 0 50 IJAA O=S(=O)(c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)N1CCc2ccccc21 20533717 USNMCCRPGMCLQT-UHFFFAOYSA-N 443.981 4.900 0 50 IJAA CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 20605677 IYJLKYAFKFENJF-UHFFFAOYSA-N 430.249 4.922 0 50 IJAA Cc1cc(C(=O)N2CCSCC2)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 20607314 XIJFNFYISCMUFL-UHFFFAOYSA-N 439.393 4.800 0 50 IJAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 22185022 MMHDEMBRJPODMU-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA O=C(N[C@H](CCO)c1ccccc1Br)N[C@H]1C[C@H](c2ccccc2Cl)C1 1478693408 VBGWQBJJXSPHJD-PJIJBLCYSA-N 437.765 4.771 0 50 IJAA Cc1cc(NC(=O)CNC(=O)c2cnc3c(Cl)cccc3c2C)ccc1Br 1875337339 XKSYSIFAFXKXOJ-UHFFFAOYSA-N 446.732 4.636 0 50 IJAA CC(C)(C)Cc1noc2ncc(C(=O)N3CCc4nc[nH]c4[C@H]3c3ccc(Cl)cc3)cc12 1875347858 YBHLLHDCBAYBOW-OAQYLSRUSA-N 449.942 4.976 0 50 IJAA O=C1[C@H](Oc2ccccc2)[C@H](c2ccc3c(c2)OCO3)N1c1cccc(C(F)(F)F)c1 720754 UVTHWVMWBLCZPQ-LEWJYISDSA-N 427.378 4.970 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 1116971 NQYQIQKTFJHMDX-UHFFFAOYSA-N 433.489 4.768 0 50 IJAA CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 1172170 BNBWBPNCWACSDI-UHFFFAOYSA-N 432.505 4.724 0 50 IJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1C 1202704 NXYRCKCDQGXUDN-RUZDIDTESA-N 442.515 4.979 0 50 IJAA CCOC(=O)c1ccc(NC(=O)CCCSc2nc(N)c3c(C)c(C)sc3n2)cc1 2200221 YTASICSGCOLKNZ-UHFFFAOYSA-N 444.582 4.578 0 50 IJAA Cn1nc(C(F)(F)F)cc1-c1nc2c3c4c(sc3ncn2n1)C[C@@H](C(C)(C)C)CC4 2787420 OPAFRBBHCUEQMZ-JTQLQIEISA-N 434.491 4.909 0 50 IJAA COCCNC(=O)c1ccc(OC2CCN([C@@H](C)CCc3ccccc3)CC2)c(Cl)c1 11957378 UTYVPNQIGRUXDM-IBGZPJMESA-N 445.003 4.581 0 50 IJAA Cc1ccc(N2CCN([C@@H]3CCC(=O)N(Cc4ccccc4Cl)CC3)CC2)c(C)c1 11980752 PTVPXDNKKBVOBL-JOCHJYFZSA-N 426.004 4.660 0 50 IJAA CC[C@H](NC(=O)C1CCN(c2nc(C)c3cc4c(cc3n2)CCC4)CC1)c1cccs1 12040749 PWLWVBAGCFPAAX-NRFANRHFSA-N 434.609 4.972 0 50 IJAA O=C(CCc1ccccc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12298891 VAUUHZFZKNGGNC-MUUNZHRXSA-N 446.635 4.506 0 50 IJAA COc1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccccc1 13590366 QBZHMCWGOMOXAU-ZVHZXABRSA-N 442.540 4.661 0 50 IJAA Cc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C(=O)NCc1cccnc1 16400306 SSVZBMJSTUJYHU-UHFFFAOYSA-N 446.532 4.906 0 50 IJAA Cc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 19632175 BDRNUQZEXBLGHR-IAGOWNOFSA-N 440.565 4.725 0 50 IJAA Cc1ccccc1-c1ncc(CN(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cn1 55054504 WQJBSJKYORWZIT-QHCPKHFHSA-N 432.587 4.978 0 50 IJAA Cc1nn(CC(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)cc1-c1ccccc1 225506791 PUADPKHFUSALGJ-UHFFFAOYSA-N 442.494 4.566 0 50 IJAA c1ccc(Cn2c(CSc3nc4ccccc4s3)nnc2SC2COC2)cc1 253426022 LQNFOIWRAAXKGM-UHFFFAOYSA-N 426.592 4.719 0 50 IJAA O=C1Cc2cc(CCCC(=O)N3CC4(CCC4)c4cc(Br)ccc43)ccc2N1 433730674 MUMNCLNRWLCHIO-UHFFFAOYSA-N 439.353 4.735 0 50 IJAA C[C@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@H]1CCCCO1 1875257439 YZSVYRARHLPUCU-LHSJRXKWSA-N 440.341 4.747 0 50 IJAA C[C@@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 636279 JSYZJIHCFGAAPF-INIZCTEOSA-N 428.517 4.609 0 50 IJAA CCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1 654447 GHYOMXJROFJFJQ-HSZRJFAPSA-N 445.416 4.885 0 50 IJAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(OC)c(OC)c1 707044 ATXPZNHTLLXAKT-UHFFFAOYSA-N 441.505 4.870 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 918698 UQRIQCSVYYSEOG-LPHOPBHVSA-N 443.429 4.590 0 50 IJAA O=C(CSc1nnc(-c2ccccc2Br)o1)c1cc2ccccc2oc1=O 1101344 JZQWMCTXMDZYKQ-UHFFFAOYSA-N 443.278 4.581 0 50 IJAA COc1cc(NC(=S)NC(=O)/C=C/c2ccco2)ccc1-c1cc2ccccc2oc1=O 1105619 MVDIOKUKBCLDHE-PKNBQFBNSA-N 446.484 4.588 0 50 IJAA COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(-c4ccccc4)cc3)cc2oc1=O 1110957 VRYGEFWOAVYKPT-UHFFFAOYSA-N 442.467 4.746 0 50 IJAA biogenic COc1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 1124200 YCONZSHLNNPHJV-UHFFFAOYSA-N 440.883 4.870 0 50 IJAA Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 9186673 WFUFWBKEAWXSJX-UHFFFAOYSA-N 426.424 4.799 0 50 IJAA biogenic,in-vitro CC(C)C(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 12381907 MGJIKKLPQUBKLN-LLVKDONJSA-N 437.607 4.748 0 50 IJAA C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)c1 101192011 QWMOGBCJEZXUKA-OYYNGEPBSA-N 448.420 4.988 0 50 IJAA CCc1ccc(NC(=O)c2cc(C(C)C)nc3c2c(O)nc(=O)n3CC(C)C)cc1Cl 1449158820 XPLQSSAIKIGHFV-UHFFFAOYSA-N 442.947 4.745 0 50 IJAA C[C@@H](OC(=O)c1ccc(-n2ccnc2O)cc1)c1nc(-c2cccc(C(F)(F)F)c2)no1 1875352406 GFJAQDWHVWLDBI-GFCCVEGCSA-N 444.369 4.565 0 50 IJAA C[C@H]1c2cc(F)ccc2CCN1C(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1 2325731696 YYWXWDSEZUHNCU-KRWDZBQOSA-N 438.524 4.951 0 50 IJAA Cc1cc(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c(Cl)cc12 627864 CKKVTZQUCWJJQV-NRFANRHFSA-N 443.883 4.611 0 50 IJAA COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Br)c(C)c3C)n2)cc1 633987 JUAIJTZHZXIBBO-UHFFFAOYSA-N 447.358 4.590 0 50 IJAA COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)n2-c2ccccc2)cc1 636618 FRHLWMVNMMVTPG-UHFFFAOYSA-N 428.513 4.883 0 50 IJAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCC3=CCCCC3)cc2)cc1 1123684 DXXCKCFOIGJSMV-UHFFFAOYSA-N 426.582 4.735 0 50 IJAA CCOc1c(Br)cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1OC 1192914 NUOAZPLWWSUWAO-DHDCSXOGSA-N 436.689 4.854 0 50 IJAA O=C(CCSc1ccccc1)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 10059738 WPUARDWLZVPINU-UHFFFAOYSA-N 445.588 4.770 0 50 IJAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1cc(F)ccc1F 12149985 PIXNYNJGMKBLPM-HHHXNRCGSA-N 448.513 4.920 0 50 IJAA O=C(CCC1CCN(Cc2cccc3ncccc23)CC1)N1CCN(c2ccccc2)CC1 12308665 JUFMRRQLBKSYRK-UHFFFAOYSA-N 442.607 4.576 0 50 IJAA Cc1ccc(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)s1 12509167 OWQFFTRZNCCLFT-OAQYLSRUSA-N 446.563 4.667 0 50 IJAA CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12 14977640 VDAVMXLEMHVXOG-UHFFFAOYSA-N 435.593 4.610 0 50 IJAA in-vitro Cc1cc(NC(=O)[C@@H]2CC(c3ccc(F)cc3)=NO2)nn1Cc1c(Cl)cccc1Cl 20602132 SZBOPBPHRQNFTF-IBGZPJMESA-N 447.297 4.817 0 50 IJAA COc1cc(OC)c(CN2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c(OC)c1 42925914 GZXDVXDZPIZBFB-HNNXBMFYSA-N 443.494 4.760 0 50 IJAA NC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCCCCCCC2 239025592 BVGGTJJWFYUXAB-STEAMIEHSA-N 446.613 4.752 0 50 IJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(OCC)c5)no4)cc3CO2)cc1 263619065 WSNHPLIGYWFDST-QFIPXVFZSA-N 432.480 4.669 0 50 IJAA C[C@H]1c2ccc(F)cc2CCN1C(=O)c1ccnc(N2CCC[C@H](Cc3cccnc3)C2)c1 1875356214 KTASPNDJRFXWTE-PZJWPPBQSA-N 444.554 4.834 0 50 IJAA COC(=O)c1cncc2cc(C(=O)N(C)[C@H](C)c3cccc(-c4ccncc4)c3)ccc12 2325839985 LBVOYWDXPROHDY-QGZVFWFLSA-N 425.488 4.917 0 50 IJAA Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1C[C@@H]1CCCO1 632283 GZGQDUSMTKLMQV-HNNXBMFYSA-N 426.567 4.516 0 50 IJAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc(F)cc1 1150649 DNZZMOHUMGQUBX-MHZLTWQESA-N 425.459 4.986 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)c1 1183202 IGXRMYLEOMYIHC-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccc(C)cc2)cc1 1194354 UIYYGDCDTXQSOX-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA Cc1nc2scc(-c3ccccc3)c2c(=O)n1NC(=O)c1cccc(C(F)(F)F)c1 3136280 ORPXFNROQCAXNY-UHFFFAOYSA-N 429.423 4.836 0 50 IJAA biogenic COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccs1 8867214 XPKVKOBVKVIXCU-UHFFFAOYSA-N 441.593 4.868 0 50 IJAA COC(=O)c1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(F)cc2)c1 11711198 CPOPYMOUIBYTLY-XMMPIXPASA-N 428.463 4.882 0 50 IJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC1C2CC3CC(C2)CC1C3 12041822 NMTUQFMNHIJWFG-KHPYEYCISA-N 430.592 4.752 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)Cc2ccc(F)cc2)c1 12596700 ITUXMPUUCVSLHN-UHFFFAOYSA-N 440.559 4.892 0 50 IJAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCC2 17102363 UFKXNMGMODBKNI-JKSUJKDBSA-N 438.549 4.793 0 50 IJAA O=C(CSCc1cccc(CSCC(=O)Nc2ccccc2)n1)Nc1ccccc1 17441225 YJYGARZBXVYSEG-UHFFFAOYSA-N 437.590 4.825 0 50 IJAA COc1ccc(OC)c(-c2nc(CN3CCC(N4CCc5ccccc5C4)CC3)c(C)o2)c1 19883340 ZNSXOSFZAPILPO-UHFFFAOYSA-N 447.579 4.690 0 50 IJAA CCOc1ccc2nc(SCC(=O)NCCc3c(C)[nH]c4ccccc34)sc2c1 252490898 LEJXXYCQVFFUPS-UHFFFAOYSA-N 425.579 4.936 0 50 IJAA NS(=O)(=O)c1cc(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1Cl 253429971 PIGPCXWAGAXPSE-UHFFFAOYSA-N 432.773 4.637 0 50 IJAA Cc1nc(N2CCC[C@H](NCC3(c4ccccc4)CCOCC3)CC2)nc2ccc(F)cc12 299793806 HLSOLFAVXQPDHG-QHCPKHFHSA-N 448.586 4.774 0 50 IJAA CC(=O)Nc1cccc(O[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1857800317 VYEBCAKUWSUDNF-MRXNPFEDSA-N 436.122 4.804 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(C(N)=O)c1C 688849 DABNOATXMSHYRU-SDNWHVSQSA-N 441.597 4.587 0 50 IJAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@@H]2c2ccc(OCC)cc2)cc1 720749 NDXGAVFCTCHOCE-ZEQRLZLVSA-N 431.488 4.798 0 50 IJAA CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nc2ccccc2s1 877526 SQTGUTCRPJDJTF-HNNXBMFYSA-N 434.550 4.636 0 50 IJAA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1 1143629 BMNXUGFHHOAGES-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](COCc1ccccc1)C(=O)O 2560006 VZPIFUWXIJVTCS-DEOSSOPVSA-N 431.488 4.537 0 50 IJAA biogenic,in-vitro CCCc1sc(C(=O)N2CCN(c3ccccc3OCC)CC2)cc1Br 5946881 RDKHWUQZANYMGN-UHFFFAOYSA-N 437.403 4.824 0 50 IJAA COc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccco3)Sc3ccccc32)cc1OC 8604611 DZAJFTZBMZBJDM-OAQYLSRUSA-N 438.505 4.506 0 50 IJAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1OC(F)F 11995070 MMYFJSSOONNFDY-CQSZACIVSA-N 432.370 4.748 0 50 IJAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1ccc(C)c(C)c1)CC2 12183011 HMAVMRXQOUKCCW-FTJBHMTQSA-N 444.575 4.930 0 50 IJAA C[C@H](c1ccc2c(c1)OCCO2)N(C)C(=O)c1csc2nc(-c3ccc(F)cc3)cn12 12317676 CUGPUKAYEFZKDE-CQSZACIVSA-N 437.496 4.806 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2csc(SC)n2)CC1 12750845 PQLMVMMMTXXKAL-UHFFFAOYSA-N 432.611 4.673 0 50 IJAA CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 14273498 AUXFMDXJKURIBB-UHFFFAOYSA-N 443.547 4.577 0 50 IJAA COc1cccc(CC(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)c1 15000183 BALAUIMGPXTDSH-UHFFFAOYSA-N 440.547 4.542 0 50 IJAA Cc1cc(C)cc(OCCOc2ccc(Br)cc2/C=C2\SC(=O)NC2=O)c1 15800601 AVDZFMVNSPWOBC-WQRHYEAKSA-N 448.338 4.848 0 50 IJAA CC(=O)CSC1=N/C(=C/c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)C(=O)N1 263639975 QRSUJYHWZUGQMH-GIDUJCDVSA-N 439.846 4.570 0 50 IJAA COc1ccc2cc(CN[C@H]3CCOC(C)(C)C3)c(-c3ccc(OC)c(OC)c3)nc2c1 299787714 ZZVGUNZTELTSKX-FQEVSTJZSA-N 436.552 4.975 0 50 IJAA CCOC(=O)c1c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)sc2c1CCCC2 1121359 WFJNBEWVPFCCGM-UHFFFAOYSA-N 445.610 4.512 0 50 IJAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1C 1156487 YHAZMXLESIMGSB-UHFFFAOYSA-N 429.517 4.740 0 50 IJAA CCc1c(C)sc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)c1C(=O)OC 2857996 IPRBZVXMCJZYQC-UHFFFAOYSA-N 445.610 4.841 0 50 IJAA CCOc1cc(CNC(C)(C)CO)c(Br)cc1OCc1ccccc1Cl 2884420 BAHDSPGKAGDNAZ-UHFFFAOYSA-N 442.781 4.941 0 50 IJAA Cc1nc2c(C(=O)NCCc3ccccc3)cnn2c(C)c1Cc1c(F)cccc1Cl 3045365 OLHPEOFHKVXQEO-UHFFFAOYSA-N 436.918 4.702 0 50 IJAA C=Cc1ccc(Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2c2cc(C)ccc2n3C)cc1 8591619 NHOSYHJYUWQFFO-UHFFFAOYSA-N 435.527 4.952 0 50 IJAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cnc(-c3ccccc3C)nc2)CC1 11933881 PKVIPILRUINDPI-UHFFFAOYSA-N 429.564 4.840 0 50 IJAA Cc1nc(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cs1 12711260 CLHDKOAMJQNZME-UHFFFAOYSA-N 439.625 4.565 0 50 IJAA COC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)c2c1C 15799586 JWBZXRKHACZRHH-UHFFFAOYSA-N 444.560 4.780 0 50 IJAA Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc(C)c3C)n2)cc1NC(=O)C(C)C 16650756 REIAUHSSAQXVKD-LJQANCHMSA-N 446.551 4.630 0 50 IJAA COc1ccc(C2=NN3COc4c(Br)cc(Br)cc4[C@H]3C2)cc1 25586531 VJDYAUDZDBURPT-MRXNPFEDSA-N 438.119 4.721 0 50 IJAA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)Nc1cc(Cl)ccc1OC 242263366 XYJZNXCCQAKFIX-GOSISDBHSA-N 442.947 4.593 0 50 IJAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1CO 409415452 JKBFPLPWBBSCFA-HXUWFJFHSA-N 430.479 4.804 0 50 IJAA biogenic O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC(=Cc2ccc(F)c(F)c2)CC1 468960928 NIJQGQPHIPNZPD-UHFFFAOYSA-N 449.501 4.721 0 50 IJAA CO[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1 1142143 QNTSATFTWSSLNK-DEOSSOPVSA-N 446.528 4.967 0 50 IJAA aggregator CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 1161678 YVHPQQUNZJXPFI-SGPNVBEDSA-N 432.879 4.758 0 50 IJAA COc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(OC)c(OC)c3C(=O)O)C2)cc1 4258585 FRBBKGMGQUJOMR-NRFANRHFSA-N 432.476 4.766 0 50 IJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cccnc2SC)CC1 11815253 QHTNGKDBJWGDKJ-UHFFFAOYSA-N 426.582 4.612 0 50 IJAA CC(C)NC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1CC1=CC[C@H]2C[C@@H]1C2(C)C 12151531 PMRCPDQPZMANBY-WEMPKCCASA-N 438.641 4.615 0 50 IJAA Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3F)cc2)nc(C)n1 12430132 RYSAMXSUBZQAQZ-JOCHJYFZSA-N 448.498 4.658 0 50 IJAA COC(=O)c1sc2cc(NC(=O)c3cc(-c4cccc(OC)c4)[nH]n3)ccc2c1Cl 13960123 DXSREIVKJBFFES-UHFFFAOYSA-N 441.896 4.992 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 19643612 KYMHDGJYIQGKJF-DLBZAZTESA-N 445.537 4.738 0 50 IJAA Cc1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2nc(C)c(-c3ccccc3)c2n1 54274587 WXNBCLJTZORPOE-UHFFFAOYSA-N 431.971 4.989 0 50 IJAA COc1ccc(C[C@](O)(c2ccc(OC)cc2)c2ccc(OCCCN(C)C)cc2)cc1 95918115 QNOSLESFZJJANH-MHZLTWQESA-N 435.564 4.513 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3C(=O)Oc3ccc(Br)cc3)C(=O)[C@H]2C1 101888384 SJJRVYSWKPDCEN-SKDZVZGDSA-N 442.309 4.594 0 50 IJAA 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)c1ccccc1-c1ccc(C(F)(F)F)cc1 428012977 GYBVQUZAOUPQMP-INFJRHEZSA-N 439.477 4.611 0 50 IJAA O=C(O)c1ccc(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)[nH]2)cc1 1848350089 BNXLCYIDQOYKLW-UHFFFAOYSA-N 428.400 4.505 0 50 IJAA O=C1COc2cc(Br)cc(C(=O)N3CCCC[C@@H]3c3cccc(Cl)c3)c2N1 1875347051 PSIICBJZAZXVMJ-MRXNPFEDSA-N 449.732 4.801 0 50 IJAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2ccc(Cl)cc2Cl)NC(=S)N1 1154405 SLXRLSFYXAFANU-MRXNPFEDSA-N 428.291 4.703 0 50 IJAA COc1cc(OC)c(NC(=O)OCCOc2ccc(Br)cc2)cc1Cl 1753809 LFSNKYNGPLYQBV-UHFFFAOYSA-N 430.682 4.747 0 50 IJAA COc1ccc2c(c1)C1=C([C@@H](c3ccc(C)cc3)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=N1 2542243 ZYXIFFHDPZZVEO-JWQCQUIFSA-N 440.478 4.947 0 50 IJAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 2883380 HRHFHEMBPYTSSB-AWEZNQCLSA-N 435.387 4.849 0 50 IJAA Cc1cc(C)nc(-c2cccc3c2O[C@@H](CNC(=O)c2ccc(Oc4ccccc4)o2)C3)n1 12123067 PCBGCXISFDHDBL-HXUWFJFHSA-N 441.487 4.879 0 50 IJAA CCn1nc(C)c(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)c1C 12373624 YPBGLDBGWSPERJ-XMMPIXPASA-N 442.623 4.552 0 50 IJAA O=C(N[C@H](Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2)OCc1ccccc1 12376215 LFFKYDVBEGVJRG-ICSVULDUSA-N 432.564 4.609 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccccc1C 15821325 WFDUBAFNOFOGBX-YVLHZVERSA-N 447.354 4.874 0 50 IJAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1 19831900 ZALXRZUORITSNY-UHFFFAOYSA-N 449.392 4.925 0 50 IJAA CCOc1cc(C(=O)O)cc(I)c1OCc1ccc(Cl)cc1 216832954 SLBBEXVKYFHSTH-UHFFFAOYSA-N 432.641 4.621 0 50 IJAA Cc1ccc(C)c(-c2cc3c(s2)C2(CCN(C(=O)c4c[nH]c(=N)s4)CC2)OCC3)c1 1857726517 VKGOEJBFELOJGL-UHFFFAOYSA-N 439.606 4.605 0 50 IJAA CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(Cc2ccccc2)ccc1O 1875324262 PABLSQTUCFAZEO-UHFFFAOYSA-N 425.506 4.605 0 50 IJAA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)CC(=O)N1 1467881 MBCYNCCRLXBQAH-DEOSSOPVSA-N 441.527 4.929 0 50 IJAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)cc1 2878092 SLVWLIYDGIPLOT-UHFFFAOYSA-N 425.282 4.962 0 50 IJAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccccc1 12201032 XUNDRADRJINRPK-VWLOTQADSA-N 443.551 4.528 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(OCc2cccnc2)CC1 12308872 QYJUUELOVFSIJP-UHFFFAOYSA-N 441.915 4.608 0 50 IJAA COc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1 19841012 VXGJTMYACOZJHX-UHFFFAOYSA-N 447.604 4.808 0 50 IJAA aggregator CCc1nc(C)c(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)[nH]1 45967925 HYZUVBYESPFUEX-FQEVSTJZSA-N 432.568 4.807 0 50 IJAA C[C@H]1CN(C(=O)NCC2(c3ccccc3Cl)CCOCC2)C[C@H](c2ccccc2)O1 170621982 SYEWSJFGGTWCTH-PGRDOPGGSA-N 428.960 4.560 0 50 IJAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cc4ccccc4nc3N(C)C)nc2-c2ccccc2)o1 1776111433 WTIRPQSAMZILFN-UHFFFAOYSA-N 438.487 4.992 0 50 IJAA C[C@H]1CCC[C@@H](CNC(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)C1 2325719579 GHIWCKZGKGJKJS-LSDHHAIUSA-N 427.476 4.755 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1Cl 1012532 MJIFHXXOVUZYDB-UHFFFAOYSA-N 441.380 4.956 0 50 IJAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccccc1I 1157622 RRTNKXRMTFHNMC-UHFFFAOYSA-N 436.076 4.924 0 50 IJAA O=C(Oc1ccc(Cl)cc1)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 1162060 LCTMZKIWFKVSKD-UHFFFAOYSA-N 434.860 4.970 0 50 IJAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2cc3ccccc3cn2)C1 11771951 CBRSMAQGKDYFJC-VWLOTQADSA-N 438.474 4.541 0 50 IJAA Cc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]c1Cc1ccc(O)cc1 12372048 AAYAAOFSFSYQEN-UHFFFAOYSA-N 437.443 4.644 0 50 IJAA COCc1cc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3C)C2)ccc1OC 12706498 WRXXGQSDVFDZGI-HXUWFJFHSA-N 440.584 4.790 0 50 IJAA CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCC(C)C)cc4c3)CC2)cc1 14991674 PRIPSDQCTDQZPV-UHFFFAOYSA-N 434.580 4.865 0 50 IJAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 19633293 MKJXZMVEWWCGDA-NEPJUHHUSA-N 441.336 4.650 0 50 IJAA Cc1cc(F)ccc1N1CCC(N2CCC(n3nccc3NC(=O)CC(C)C)CC2)CC1 39490431 MTBDSVOLVKFYHZ-UHFFFAOYSA-N 441.595 4.621 0 50 IJAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)C1CC1 64093650 FNRVHCPXWOJGQS-LBPRGKRZSA-N 429.567 4.686 0 50 IJAA 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)c1ccccc1-c1ccc(C(F)(F)F)cc1 428012968 GYBVQUZAOUPQMP-IIEGBBCGSA-N 439.477 4.611 0 50 IJAA Cc1nc(-c2ccc(C)c(NC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)c2)n[nH]1 748756145 KDWRWWWBCMXJJY-HSZRJFAPSA-N 438.487 4.795 0 50 IJAA CN1CCN(CCCNc2ccnc3c(Br)cccc23)[C@@H](c2ccccc2)C1 1875341775 HLSAUQISBHVQLB-JOCHJYFZSA-N 439.401 4.788 0 50 IJAA Cc1ccc(NC(=O)c2cc(Br)ccc2I)c(C)c1 1213916 BGEBAOHQDOXMBR-UHFFFAOYSA-N 430.083 4.923 0 50 IJAA Cc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCC3)n2)cc1 1234758 NVOXLYKXJVZOIE-UHFFFAOYSA-N 435.372 4.786 0 50 IJAA biogenic O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccccc1I 2978713 XGLGNZQGBHZWEO-UHFFFAOYSA-N 432.286 4.571 0 50 IJAA Cc1c(C(=O)NCCCc2ccncc2)sc2ncnc(N[C@H](C)c3cccs3)c12 11913107 OLFCUFCHEVLCER-OAHLLOKOSA-N 437.594 4.992 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3c(F)cccc3Cl)C2)c(OC)c1 12027921 HVGBFOYCLJXOKX-KRWDZBQOSA-N 448.966 4.805 0 50 IJAA COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 15062854 VRNITISCWSZZDN-UHFFFAOYSA-N 432.568 4.690 0 50 IJAA O=C(c1ccc(Br)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19720559 PSXJVZIJHADYKP-UHFFFAOYSA-N 425.326 4.590 0 50 IJAA O=C(N[C@@H](Cc1ccc2[nH]ccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320931 AKMRQRLBLYFHON-DEOSSOPVSA-N 426.472 4.702 0 50 IJAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3ncccc3c1)c1cn(C(C)C)c3cccc(c13)N2 263586465 URUFYINOAITKGG-XMMPIXPASA-N 436.515 4.971 0 50 IJAA biogenic COCc1nc(C(=O)Nc2cc(-c3ccc(F)cc3F)nn2C)c(-c2ccccc2)s1 440891150 ROLVOVRJVJPRHH-UHFFFAOYSA-N 440.475 4.888 0 50 IJAA Cc1c(C)c2ccc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)c(C)c2oc1=O 1772492547 QXWBPXUBGHCTPN-GOSISDBHSA-N 431.529 4.953 0 50 IJAA Cc1cc(F)cc(C2(F)CCN(C(=O)Nc3ccccc3OCCn3ccnc3)CC2)c1 2325703431 XXVLCCRLMPDERT-UHFFFAOYSA-N 440.494 4.902 0 50 IJAA C[C@H]1CN(Cc2ccccn2)CC[C@H]1NC(=O)c1ccc2c(ccn2Cc2ccccc2)c1 2325738849 JCGIBIIIBFVKAL-HFZDXXHNSA-N 438.575 4.725 0 50 IJAA Cc1nc([C@H](NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)[C@@H](C)O)cs1 2325839191 LJPHBOOHDNIEJQ-QKFKETGDSA-N 437.540 4.910 0 50 IJAA COc1ccc(-c2cn(Cc3cc(=O)oc4cc(Br)ccc34)nn2)cc1Cl 2325860632 ODGAMCPPFDZAAT-UHFFFAOYSA-N 446.688 4.524 0 50 IJAA CC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2 8867949 FCMDHZACVDCQEC-HPIWNNMISA-N 444.641 4.586 0 50 IJAA CCn1nc(C)c(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)c1C 11878435 IBSMIXDKWMJVCU-NRFANRHFSA-N 436.566 4.925 0 50 IJAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)CCn2c(C)nc4ccccc42)CC3)c1 11974870 TXHAXEONDCEDHB-JOCHJYFZSA-N 444.579 4.619 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCC[C@@H](C(=O)c5ccccn5)C4)n3)CCCC2)cc1 12386852 GSEFFZVRULHOEJ-HXUWFJFHSA-N 430.552 4.728 0 50 IJAA COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)CCn1nc(C)cc1C)C2 14993894 FCUJPODBXXMPKB-UHFFFAOYSA-N 439.943 4.640 0 50 IJAA O=C(/C=C\c1ccc(OC(F)F)cc1)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1 19633271 YQAZGMBPOYDMAR-UTCJRWHESA-N 441.331 4.741 0 50 IJAA CC[C@H](C)CC(=O)N1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23582067 BEZHDVGEWHMJEN-DFBJGRDBSA-N 442.623 4.586 0 50 IJAA CC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(C)=O 101792784 GXPZHEYBUXDVJB-QIJUGHKUSA-N 427.294 4.628 0 50 IJAA CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)c(C2OCCO2)c1 140226960 XQNFMIRCNYNJRD-UHFFFAOYSA-N 435.362 4.738 0 50 IJAA O=C(c1ccc(-c2ccccc2)nc1N1CCOCC1)N1CC=C(c2ccccc2)CC1 299797227 PWCHVQZLUUQRCO-UHFFFAOYSA-N 425.532 4.515 0 50 IJAA O=C(O)[C@H]1CS[C@H](c2ccncc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527804 CMKZMTNNTXKISG-FGZHOGPDSA-N 432.501 4.531 0 50 IJAA COc1ccc(-c2cc(C(=O)N(CCc3ccccc3)CC(F)(F)F)no2)cc1OC 1775975765 LAIFJOYZBHDCHE-UHFFFAOYSA-N 434.414 4.606 0 50 IJAA COc1cc(Nc2cc(Oc3ccccc3Br)ncn2)ccc1NC(C)=O 1875311346 VQZDUNRTWFTVKK-UHFFFAOYSA-N 429.274 4.742 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1 696108 KRLRBOKCZVYWBT-UHFFFAOYSA-N 431.901 4.793 0 50 IJAA O=C1[C@@H](Oc2ccccc2)[C@H](c2ccc3c(c2)OCO3)N1c1cccc(C(F)(F)F)c1 720753 UVTHWVMWBLCZPQ-SFTDATJTSA-N 427.378 4.970 0 50 IJAA CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1 727196 JUBIZWNJUNZRIN-UHFFFAOYSA-N 444.466 4.915 0 50 IJAA Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 6296157 YCNQMDNAXWFROW-LJQANCHMSA-N 438.549 4.819 0 50 IJAA Cc1nnc(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)s1 9908140 JZUGZNSZZHIEPZ-UHFFFAOYSA-N 442.610 4.732 0 50 IJAA COc1ccc(-c2nc(CN(C)[C@H](C)c3ccc4c(c3)OCCO4)c(C)o2)c(OC)c1C 12593057 IODSOJRNAHYGPI-MRXNPFEDSA-N 438.524 4.940 0 50 IJAA O=C(N1CCN(C(=O)C23CCC4C[C@@H](C[C@@H](C4)C2)C3)CC1)C12CCC3C[C@@H](C[C@@H](C3)C1)C2 12658878 IPTLURSLNMTMOS-OMRGMOHCSA-N 438.656 4.870 0 50 IJAA O=C(NCCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 16192528 DGAJTVUTYSXZNF-OQKWZONESA-N 449.348 4.579 0 50 IJAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nc(C)n2)cc1 21795354 FPBVRYCYPXTQDB-UHFFFAOYSA-N 436.947 4.845 0 50 IJAA COC(=O)C[C@@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 222032022 LELOCGJUVCKRJV-PYJXGMTCSA-N 434.374 4.531 0 50 IJAA 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]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 256080226 QOLRLLFJMZLYQJ-BRGACWJKSA-N 430.629 4.973 0 50 IJAA O=C(N[C@H](Cc1cccc(Br)c1)CC1CC1)c1cc2ccccc2c(O)n1 475846081 GTASNCQPPVPJFU-SFHVURJKSA-N 425.326 4.844 0 50 IJAA O=C(NCCC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1)NC12CC3CC(CC(C3)C1)C2 744037396 UNLQOTSRRBIUFW-UHFFFAOYSA-N 448.611 4.532 0 50 IJAA CC[C@H](NC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)c1nc(C)cs1 777725174 GXCMWINKFXUUHK-WBVHZDCISA-N 445.589 4.501 0 50 IJAA O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCc1ccc(Cl)cc1 1860385519 VDLZQWCOBSLTEG-UHFFFAOYSA-N 435.863 4.514 0 50 IJAA Cn1c(=O)ccc2ccc(NC(=O)N[C@H]3c4cc(Br)ccc4CC3(C)C)cc21 1875341436 SXUMEOLKTMFSGA-FQEVSTJZSA-N 440.341 4.746 0 50 IJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccc4O)cc3N2)cc1 866105 XKZBOHYKZZVXLD-DNVCBOLYSA-N 446.429 4.818 0 50 IJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 1070688 FUKKQMNVKAVYPO-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)C(c1ccccc1)c1ccccc1 1126582 PDEMYLGAPLJZEH-PSWAGMNNSA-N 437.495 4.880 0 50 IJAA Cc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1202416 REWRZUWQDHQNHC-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc(F)c(F)c1 2541813 OZXGQWJLYOYZLQ-UHFFFAOYSA-N 436.487 4.867 0 50 IJAA Cc1cc(C)c2c(C(=O)N3CCC(=O)N(Cc4ccccc4Cl)CC3)cc(C)nc2c1 11911304 CHBNYXAQPWYLTL-UHFFFAOYSA-N 435.955 4.688 0 50 IJAA O=C(CCC1CCN(Cc2ccc([C@@H]3CCCCO3)s2)CC1)NCc1cccnc1 11938534 LKHAPOARKWQMDD-QFIPXVFZSA-N 427.614 4.693 0 50 IJAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)[C@@H]2CCCO2)C2CC2)cc1OC 11997599 SIZXQSQXXOXFHV-DEOSSOPVSA-N 446.547 4.897 0 50 IJAA COc1cc(-c2cccs2)cc2c1OCCN(C(=O)CCC(=O)c1ccc(F)cc1)C2 12218732 ORTVXDGVAOELBE-UHFFFAOYSA-N 439.508 4.947 0 50 IJAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1 17094879 NXFBQFIEOKWSAO-UHFFFAOYSA-N 426.495 4.707 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 17099795 QBDAERFSTQISKY-LSDHHAIUSA-N 435.929 4.993 0 50 IJAA CCc1ccccc1NC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)n2)CC1 33318546 FBZQHIHOVMGDEV-UHFFFAOYSA-N 430.556 4.754 0 50 IJAA CNC(=O)c1ccc(CNc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)cc1 170607163 XGGHTRFDVDCUPN-UHFFFAOYSA-N 428.414 4.668 0 50 IJAA Fc1cccc([C@H]2Cn3cnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)c1 263618738 VGIQZMNMEGFZEM-QGZVFWFLSA-N 441.260 4.773 0 50 IJAA Cc1cc(-n2c(C)cc(-c3csc([C@H]4COCCN4C(=O)OC(C)(C)C)n3)c2C)no1 328597086 DIKXHHVFOWJHGY-GOSISDBHSA-N 444.557 4.822 0 50 IJAA OC[C@H](NC1CCN(Cc2ccccc2Cl)CC1)c1ccc(Br)c(F)c1 492063817 PIXXNMGLIDOZAK-FQEVSTJZSA-N 441.772 4.529 0 50 IJAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3csc(C(F)(F)F)c3)cc2)C1 1347765150 QFVCTKWCIMLASQ-BETUJISGSA-N 446.516 4.686 0 50 IJAA Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)C2CC2)cc1Cl 1875265086 LRQUVMDDZKPPDG-UHFFFAOYSA-N 436.943 4.763 0 50 IJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 1093348 GRJHPGBENMIQDP-UHFFFAOYSA-N 445.548 4.643 0 50 IJAA COC(=O)c1ccc(Oc2coc3cc(OCC(=O)c4ccccc4)ccc3c2=O)cc1 1130844 DJOJUQRNSMZHNE-UHFFFAOYSA-N 430.412 4.634 0 50 IJAA biogenic Cc1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1Cl 1207093 KCINSQMHTMHCKW-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA Cc1cc(Nc2ccc(C(N)=O)cc2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 9340284 YPYLSILEWOLABG-UHFFFAOYSA-N 429.377 4.705 0 50 IJAA COc1ccc2cc(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccccn3)n(C)c2c1 11664957 JMLPHDQROMWQFU-SANMLTNESA-N 436.515 4.851 0 50 IJAA Cc1c(C(=O)N2CCCCCC2)sc2ncnc(NC[C@@H]3OCCc4ccccc43)c12 12080056 MFINSYHAGGSNJH-IBGZPJMESA-N 436.581 4.742 0 50 IJAA CCN1c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc2C(=O)N2CCCC[C@@H]21 169766681 KGMHLTSTRUGRCX-LJQANCHMSA-N 433.430 4.630 0 50 IJAA CC(C)OCc1nc([C@H](C)NC(=O)[C@H](C)Sc2ccnc3cc(Cl)ccc23)no1 461377330 IWBRPFYJHDLFFT-STQMWFEESA-N 434.949 4.554 0 50 IJAA CCc1ccc(-c2nn(-c3ccccc3C)cc2CNc2ccc(S(N)(=O)=O)cc2)cc1 1308421173 QMLDNQUORPAVGG-UHFFFAOYSA-N 446.576 4.670 0 50 IJAA O=S1(=O)CC[C@@H](c2noc(-c3ccc(SC4CCCC4)c(C(F)(F)F)c3)n2)C1 1875260231 JWJWXWMSDMGCMG-GFCCVEGCSA-N 432.489 4.692 0 50 IJAA COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OC[C@@H]2CCCO2)cc1OC 783860 XGUBHDMKXDSYFW-HNNXBMFYSA-N 425.403 4.533 0 50 IJAA COc1cc(C=O)cc(I)c1OCc1c(Cl)cccc1Cl 1118414 LWCIZNYSXAWMIN-UHFFFAOYSA-N 437.060 4.998 0 50 IJAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 3864222 VRDMGVKMBHCNRY-DLBZAZTESA-N 427.522 4.814 0 50 IJAA O=C(CSc1nc2ccccc2s1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 4721491 FSJYRFKEMYLLNE-UHFFFAOYSA-N 427.639 4.501 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2c[nH]nc2-c2ccccc2)CC1)N1CCCCC1 11936187 TWXQCRILIGKTHD-UHFFFAOYSA-N 444.579 4.746 0 50 IJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cc(C2CC2)on1 12022178 ZYFYKPKLDQZLSB-QGZVFWFLSA-N 435.490 4.598 0 50 IJAA Cc1ccccc1Cc1nc2cccnc2n1C1CCN(Cc2ccc3c(c2)OCO3)CC1 12240250 OISVPMALLRUVOL-UHFFFAOYSA-N 440.547 4.896 0 50 IJAA COc1cccc([C@H]2CCCCN2Cc2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)c1 12316242 JCUJBJXDISROBC-OAQYLSRUSA-N 437.540 4.838 0 50 IJAA Cc1nc(NCc2c(C)nn(C)c2Cl)sc1-c1ccn(Cc2ccc(F)cc2)n1 15008871 APXLENCWUBSYPY-UHFFFAOYSA-N 430.940 4.810 0 50 IJAA O=C(CNCc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCC2 16192873 VAXZQJWGFVFDFC-UHFFFAOYSA-N 439.968 4.871 0 50 IJAA COc1ccc(NC(=O)c2c(NC(=O)C[C@H](C)CC(=O)O)sc3c2CCCCC3)cc1 19641332 XTJVOAPEFZXWPI-AWEZNQCLSA-N 444.553 4.717 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2 19645437 IFIWAMBNKCVYDL-GJZGRUSLSA-N 446.956 4.972 0 50 IJAA C[C@@H]1CN(Cc2ccc(C(=O)Nc3ncc(Cc4ccccc4F)s3)cc2)C[C@@H](C)O1 19881232 FMODCWMNFKOSDH-IAGOWNOFSA-N 439.556 4.735 0 50 IJAA COc1ccc(Cn2ccc3c(cnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1 40397593 MAYVZXAYWCVTEY-UHFFFAOYSA-N 430.895 4.730 0 50 IJAA O[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 55183192 SCTBNSAPSCMRSO-RUZDIDTESA-N 443.522 4.887 0 50 IJAA CN1CCC(N2CCC(CN(Cc3ccncc3)Cc3c(F)cccc3Cl)CC2)CC1 91306616 RQRHJIWJMYYZNV-UHFFFAOYSA-N 445.026 4.683 0 50 IJAA COc1ccc(CC[C@@H](C)N2CCC[C@@H]3CN(C(=O)Cc4cccs4)CC[C@@H]32)cc1 299758662 LSHMBRYLGKWWSB-ZYKOEDHHSA-N 426.626 4.633 0 50 IJAA Cc1ccc(NC(=O)NCc2cccc(CN3C[C@@H](C)O[C@H](C)C3)c2)cc1OC(F)F 2325730802 BVYMGNZOZWZFTP-IAGOWNOFSA-N 433.499 4.527 0 50 IJAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(OCC)cc2)cc1 720750 NDXGAVFCTCHOCE-RPWUZVMVSA-N 431.488 4.798 0 50 IJAA CSc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 1120380 RYQQRNVMDSWYMG-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 1420970 AUDKSZMCXFYEIG-FCHUYYIVSA-N 439.870 4.797 0 50 IJAA Cc1nc2cc(OCc3cc(C(=O)N4CCCC[C@H]4c4ccccn4)no3)ccc2s1 12431130 LNYJPTTVXGLWBF-NRFANRHFSA-N 434.521 4.934 0 50 IJAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc2nsnc12 13483869 BPIUHZRWBPYPIK-UHFFFAOYSA-N 438.321 4.779 0 50 IJAA c1ccc(-n2cc(CN3CCC[C@@H](CN4CCCC4)C3)c(-c3ccc4c(c3)OCO4)n2)cc1 13596873 TXIMTUQQVICEGL-NRFANRHFSA-N 444.579 4.576 0 50 IJAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)Cc2cccnc2)CC1 15074205 AIINENTXHPCTMJ-UHFFFAOYSA-N 433.939 4.822 0 50 IJAA CC[C@H](C)n1nc(NC(=O)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C 225742381 QGVAALSMWBKZKN-VIFPVBQESA-N 436.356 4.777 0 50 IJAA Cc1ccc([C@H]2C[C@@H]2C(=O)N(C)C2CCN(C(=O)[C@H]3C[C@H]3c3ccc(C)s3)CC2)s1 252518035 XSICOPGTPYACDA-YRPNKDGESA-N 442.650 4.783 0 50 IJAA O=C(N[C@H]1C[C@@H](c2nc(COc3cccc(C(F)(F)F)c3)no2)C1)OCc1ccccc1 1875320711 VUBACKJQWHFUNU-WOVMCDHWSA-N 447.413 4.840 0 50 IJAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NC1Cc2ccccc2C1 12282431 YDFKJAFQQABFBX-LJAQVGFWSA-N 438.571 4.609 0 50 IJAA CCOC(=O)C1(Cc2ccccc2)CCN(C2CCN(CCc3ccccc3)CC2)CC1 12442319 IRMMHDBWSQZDOS-UHFFFAOYSA-N 434.624 4.582 0 50 IJAA C[C@@H](NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1)c1ccccc1Cl 12591199 IZAGLJVKSLEQOO-MRXNPFEDSA-N 426.944 4.611 0 50 IJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1onc2c1CCCC2 426361312 YDJFHBGFJLXGOP-SFHVURJKSA-N 449.517 4.599 0 50 IJAA C[C@H](NC(=O)c1cc2cc(Br)sc2[nH]1)c1cccc(N2CCCC2=O)c1 1442115698 IXCPWECHYYUBAJ-NSHDSACASA-N 432.343 4.610 0 50 IJAA C[C@H]1CN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CC3)CC[S@](=O)C1 2325746650 IWKZYPOIISEIPZ-PTJGLCESSA-N 430.573 4.562 0 50 IJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(-c2ccc(Cl)cc2Cl)co1 717841 LGIDREXCUSQVSF-UHFFFAOYSA-N 436.291 4.834 0 50 IJAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cccc(Cl)c1 2796867 JXOKQBLACFTJJS-UHFFFAOYSA-N 432.303 4.707 0 50 IJAA c1ccc(C(c2ccccc2)c2noc(CSc3nnnn3-c3ccccc3)n2)cc1 9659818 CSJOUNSALDYNOB-UHFFFAOYSA-N 426.505 4.518 0 50 IJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2ccc(NC(C)=O)cc2)CC3)cc1Cl 12023202 UBSRRCROSQDJKV-FQEVSTJZSA-N 441.959 4.548 0 50 IJAA Cc1c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCc2cccs2)[nH]c2ccc(Cl)cc12 12157082 YKOUIRDEIBDVGD-SFHVURJKSA-N 441.984 4.750 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc(C(C)=O)s2)CC1 14953868 GCUPPXBGXXKABQ-UHFFFAOYSA-N 442.625 4.970 0 50 IJAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C[C@@H]2CCC(=O)N2)C(C)C)c(C)s1 15064282 ZXCBUWGXWAPCJV-IBGZPJMESA-N 440.588 4.846 0 50 IJAA C[C@H](CNC(=O)c1ccncc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 15072447 BDXADGDOXOUJKM-OAQYLSRUSA-N 429.564 4.659 0 50 IJAA Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)c3ccc(Cl)c(C)c3n2)cc1 20368470 CVSXKFUBNGTTQW-UHFFFAOYSA-N 437.971 4.624 0 50 IJAA COC(=O)NCCc1ccc(S(=O)(=O)N(c2ccccc2)[C@H](C)c2ccccc2)s1 225694058 AGSCNCQRSKNJQO-QGZVFWFLSA-N 444.578 4.603 0 50 IJAA Cc1ccc2nc(NC(=O)c3c[nH]nc3[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)sc2c1 252491642 LPBUBXGQIFYYLZ-CQSZACIVSA-N 441.557 4.695 0 50 IJAA CN1CCC(OCc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)nc3)no2)CC1 1775988759 GNHMQIVXEINVCK-UHFFFAOYSA-N 434.418 4.554 0 50 IJAA Cc1ccc(NC(=O)COc2ccc(CCNC(=O)N3CCCC4(CCC4)C3)cc2)cc1 1875342414 QLULHQPNFPAPIQ-UHFFFAOYSA-N 435.568 4.531 0 50 IJAA C[C@H](Cc1c(F)cccc1F)NC(=O)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325717962 ZURAVYZEMSQRAK-CYBMUJFWSA-N 434.446 4.801 0 50 IJAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)c1ccccc1 1198700 MAIXGFIMNUUHMH-UHFFFAOYSA-N 432.570 4.970 0 50 IJAA O=C(Nc1nnc(-c2ccccc2I)s1)Nc1ccccc1F 2337682 ITZAMTQYABGJPH-UHFFFAOYSA-N 440.241 4.593 0 50 IJAA O=C(NCCCc1ccccc1)[C@H]1CC12CCN(C(=O)c1cccc3ccccc13)CC2 12052782 BQHWLSPAKBLLOT-RUZDIDTESA-N 426.560 4.831 0 50 IJAA Cc1ccccc1CC(=O)NCc1nc(-c2cccc(NC(=O)c3ccoc3C)c2)oc1C 12099385 XOUCNEFRPGQJMB-UHFFFAOYSA-N 443.503 4.971 0 50 IJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc2[nH]cnc2c1 12197729 KUJKDALOPLHGIN-GOSISDBHSA-N 444.501 4.608 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C3CC3)on2)c1OC 12593423 LUOWJXLOBHTGDL-DEOSSOPVSA-N 443.503 4.838 0 50 IJAA COc1ccc(/C=C\C(=O)Nc2cc(C)on2)cc1COc1ccc(Br)cc1 12649779 ZHTMXCBEYMIWID-WMZJFQQLSA-N 443.297 4.985 0 50 IJAA Cc1c(C(=O)N2CCCCCCC2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14999662 FMQFDRTWXSYDDX-UHFFFAOYSA-N 438.553 4.747 0 50 IJAA CN(C)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21 31880481 ZXIGBGZXNGBWJY-SANMLTNESA-N 433.983 4.971 0 50 IJAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cn2c(Br)cccc2n1 2325704993 UPOQYNWABKJSNZ-UHFFFAOYSA-N 431.677 4.966 0 50 IJAA O=C1N(Cc2ccccc2Br)c2ccccc2[C@@]1(O)c1c[nH]c2ccccc12 1066089 KERUXLVAUPYOGR-HSZRJFAPSA-N 433.305 4.713 0 50 IJAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)c1 1119132 QQHYZXUEKRSVRL-UHFFFAOYSA-N 431.359 4.592 0 50 IJAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccco3)n2)sc2c1CCCC2 2785512 SOWBBMHLOXISKF-UHFFFAOYSA-N 443.550 4.584 0 50 IJAA CCOc1cc(C=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 2840706 MNPOZSILFYJQDQ-UHFFFAOYSA-N 426.694 4.640 0 50 IJAA Cc1ccc2nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc(C)c2c1 8682430 LCYYOBSZDJWCII-UHFFFAOYSA-N 446.561 4.976 0 50 IJAA CCn1ncc(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c1C 12225132 YXDXQWFDGCLTEA-NRFANRHFSA-N 432.568 4.738 0 50 IJAA Cc1ccc(C(=O)N(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)s1 12302556 PKVZILVECJAUHN-DEOSSOPVSA-N 438.637 4.557 0 50 IJAA Cc1n[nH]c(C)c1CCNCc1cc2ccc(F)cc2n(Cc2ccccc2Cl)c1=O 14881246 SSYZNVNMIJEBIK-UHFFFAOYSA-N 438.934 4.515 0 50 IJAA O=C1N/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1c1cccc(Cl)c1 16266935 MYWCZHNDMSAALV-ACAGNQJTSA-N 428.069 4.559 0 50 IJAA Cc1ccc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1C 22215365 MABGLGXXAGIJAB-JLPGSUDCSA-N 442.540 4.532 0 50 IJAA O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 100187221 RMGUYBFXTMUGFD-CNXCYTMISA-N 447.490 4.808 0 50 IJAA O=C(O)CC1(c2cccc(F)c2)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857787482 WMERURQGJHLLQA-UHFFFAOYSA-N 431.463 4.803 0 50 IJAA CN(Cc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)c1cc2ccc(Cl)cc2c(O)n1 1875353259 YTPGJWINFJOQMW-UHFFFAOYSA-N 442.903 4.608 0 50 IJAA Cc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c1 654298 SZEVUNTUGSPPCO-JOCHJYFZSA-N 431.389 4.631 0 50 IJAA COc1ccc(O[C@H]2C(=O)N(c3ccccc3Cl)[C@@H]2c2ccc(OC)c(OC)c2)cc1 729394 CDZFHDZREXPTBF-DHIUTWEWSA-N 439.895 4.901 0 50 IJAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccccc2I)s1 1119895 OGYVLMNJAQNXOS-UHFFFAOYSA-N 446.335 4.511 0 50 IJAA CCOC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 2983384 QLFCRWVPGQAZJV-SECBINFHSA-N 439.579 4.722 0 50 IJAA CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccccc1F 8395873 KBPWMOVVYAOBIH-YVLHZVERSA-N 434.920 4.534 0 50 IJAA O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1 8914268 SULMLRBYXGQSKE-UHFFFAOYSA-N 447.607 4.689 0 50 IJAA aggregator COc1cc(C(C)=O)ccc1Oc1c(F)c(F)c(/C=C/CN2CCOCC2)c(F)c1F 12380081 UHBBUMMXKXAQRW-ONEGZZNKSA-N 439.405 4.592 0 50 IJAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3ccc(C4CCCC4)s3)C2)CC1 12713187 MQQVIKINQFBGOF-HXUWFJFHSA-N 431.690 4.951 0 50 IJAA O=C(NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)c1ccc(C(F)(F)F)cc1 14995668 VRANFIMJDBZNAB-QGZVFWFLSA-N 433.817 4.549 0 50 IJAA Cc1cccc(C)c1OCCOc1ccc(Br)cc1/C=C1\SC(=O)NC1=O 15800278 ZHWUTXUPHMHMNV-BOPFTXTBSA-N 448.338 4.848 0 50 IJAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NCc2cccn2-c2cccnc2)cc1 39479132 YSEZRGQSHPNVBW-XMMPIXPASA-N 427.552 4.870 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 169698691 XXQCUJZVTCHZED-VHSSKADRSA-N 426.900 4.527 0 50 IJAA COc1cc(/C=C/C(=O)O)cc(I)c1OCc1ccccc1Cl 226336119 VMCALXIAMLHGJT-VOTSOKGWSA-N 444.652 4.630 0 50 IJAA CC(C)NC(=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]3CC[C@]12C 334162449 TVVMFHADLJGFOA-HUKULAQWSA-N 433.677 4.918 0 50 IJAA COc1ccc(OC)c([C@@H]2C[C@H]2C(=O)N[C@@H](c2ccccc2)c2nc3ccccc3n2C)c1 472463622 FSPCBCCVSPHALH-HWHXTQLESA-N 441.531 4.600 0 50 IJAA CS(=O)(=O)Nc1cc2ccccc2cc1C(=O)Nc1cccc(CCC(F)(F)F)c1 753690202 GEOBISPJFOIRCL-UHFFFAOYSA-N 436.455 4.959 0 50 IJAA Clc1ccc(CN2C[C@@H]3CN(Cc4ncc[nH]4)C[C@@]3(CCc3ccccc3)C2)s1 1772808830 CFLLLKOHPQWUSJ-AUSIDOKSSA-N 427.017 4.691 0 50 IJAA Cc1cc2ncn(C[C@H](O)CNC(=O)c3c(F)cccc3Sc3ccccc3)c2cc1C 1875261265 CMQWKKLJGBJNSO-GOSISDBHSA-N 449.551 4.734 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 882026 KUKKMIOGPLIUOH-UHFFFAOYSA-N 448.367 4.708 0 50 IJAA O=C(Nc1ccccc1N1CCCC1)c1cc(I)ccc1Cl 1132807 XPULSAXQYFRREH-UHFFFAOYSA-N 426.685 4.797 0 50 IJAA Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1cccc(C)c1C 1134573 YKSDQKOWQWOXHU-UHFFFAOYSA-N 432.476 4.580 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1 1173408 QSEWUQDPDBQDPL-UHFFFAOYSA-N 434.142 4.891 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)c(F)c2)CC1 12464920 NACHGHPODAMULX-QHCPKHFHSA-N 442.550 4.807 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)Cc2cccc(F)c2)CC1 12585709 CGSFAYUBPJFOIF-UHFFFAOYSA-N 426.576 4.774 0 50 IJAA O=C(NCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1 14986702 MONIPRXFPVYWNO-UHFFFAOYSA-N 448.494 4.579 0 50 IJAA Cn1ncc(Cl)c1[C@H]1CCCCCN1C(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12 19288578 ZTVSYYFOJXBPMX-MRXNPFEDSA-N 448.905 4.689 0 50 IJAA CSc1cccc(NC(=O)N2CCN(c3cc(C)nc(Nc4ccc(C)cc4)n3)CC2)c1 65364657 AHBGRCHSQOWOHQ-UHFFFAOYSA-N 448.596 4.913 0 50 IJAA Cc1cc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCCCN2C3=O)ccc1Br 169780414 QXKNZQSDGUIDCV-FQEVSTJZSA-N 442.357 4.802 0 50 IJAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NC[C@H]2CCCO2)o1 1052777 YGQIJDICXBIULM-MRXNPFEDSA-N 432.929 4.727 0 50 IJAA Cc1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1085602 UXOZZSWRVHQBQF-UHFFFAOYSA-N 435.277 4.810 0 50 IJAA O=C(CSc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1 1124787 GECMDDJLWWWLSG-NRFANRHFSA-N 435.936 4.977 0 50 IJAA Cc1cc(C)nc(Sc2nc(Nc3ccccc3)nc(Sc3nc(C)cc(C)n3)n2)n1 2947856 JRVRJVHZMLXQEJ-UHFFFAOYSA-N 448.581 4.731 0 50 IJAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 3130716 OYKUTGUUWMORSC-OAHLLOKOSA-N 434.751 4.547 0 50 IJAA CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 12380131 OTCBNFGLCZJBIQ-HUUCEWRRSA-N 430.715 4.839 0 50 IJAA O=C(c1cc(C2CC2)nc2ccccc12)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1 12448039 OZWKILAQJCTYQR-IBGZPJMESA-N 429.520 4.600 0 50 IJAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)CCCc2cccs2)C1 14965271 FSCHWAQUXUBWAD-MOPGFXCFSA-N 445.654 4.847 0 50 IJAA Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)C[C@@H](/C=C/c1ccccc1)C2 19921527 SFNBSQWHFMXOOS-BYUVYSIJSA-N 438.575 4.566 0 50 IJAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1ccc2ncccc2c1 20906483 WSHIPGKJAMJRBE-MHZLTWQESA-N 437.543 4.877 0 50 IJAA CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)c1 100885533 WPTOZASBYJFDHP-MALNDZBISA-N 428.532 4.765 0 50 IJAA CS(=O)(=O)N1C=C[C@H]2[C@@H](C=C1)[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21 104152135 JCJLLGZXKLBHJZ-XUJYPJAKSA-N 441.552 4.753 0 50 IJAA Cc1ccc(N2O[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]2c2ccc(Cl)cc2)cc1 238923846 PMGVEKQRRLEQFH-ZRBLBEILSA-N 432.907 4.695 0 50 IJAA CC(=O)O[C@@H]1C=C2C(C)=C[C@H]3[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 253527923 SDHHPVPFUVQWKY-QKHSDJEFSA-N 428.569 4.938 0 50 IJAA C[C@@H]1CN(C(=O)NCc2cc(O)nc3ccccc23)C[C@H](c2cccc(C(F)(F)F)c2)O1 489570269 CVDMGKREUQHDFD-JLTOFOAXSA-N 445.441 4.631 0 50 IJAA Cc1cnn([C@H]2CCCN(c3nnc(CC(C)(C)C)n3CCC[C@@H]3CCCCO3)C2)c1 1492620440 FRBJUWOGLMFCSR-SFTDATJTSA-N 428.625 4.562 0 50 IJAA C[C@@]1(c2cccc(C(F)(F)F)c2)CCN(C(=O)c2cnc(OCc3ccccc3)cn2)C1 1875257270 MLGYPFSFGOEPQO-HSZRJFAPSA-N 441.453 4.878 0 50 IJAA Cc1ccncc1CC(=O)N1CC[C@]2(CCCCN(C(=O)c3ccc(C(C)C)s3)C2)C1 1875330908 IBXROTSMCJLLLE-RUZDIDTESA-N 439.625 4.662 0 50 IJAA C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)c1 673838 QWMOGBCJEZXUKA-KHDYIWLOSA-N 448.420 4.988 0 50 IJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(F)cc1 980435 YARXFAXOKTZJDQ-UHFFFAOYSA-N 427.888 4.858 0 50 IJAA CCOc1ccccc1NC(=O)c1ccsc1NC(=O)c1cc2ccccc2oc1=O 1056031 FJWCKWXGFKBYTI-UHFFFAOYSA-N 434.473 4.758 0 50 IJAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)c1 1142422 PUKHDMSANFCPIA-UHFFFAOYSA-N 428.533 4.696 0 50 IJAA O=C(Nc1cccc(NC(=O)c2ccccc2I)c1)c1cccs1 1157833 YRUIJYRGEFHJCB-UHFFFAOYSA-N 448.285 4.857 0 50 IJAA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O)C(=O)c1ccccc1 1159480 FJUSAKOUHONNAB-QFIPXVFZSA-N 427.456 4.614 0 50 IJAA CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccco1 2982245 HCQLSPQCOVGADU-SFQUDFHCSA-N 437.835 4.895 0 50 IJAA COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)o1 11662745 GTWFKEQBUOLDEG-IBGZPJMESA-N 443.503 4.927 0 50 IJAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(Cc2ccc3c(c2)CCO3)C1 11821195 QOKUGQVFTXJHIX-NRFANRHFSA-N 429.520 4.660 0 50 IJAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC2CCN(Cc3ccccn3)CC2)cc1 12448117 GMPMOEJJBUOFJK-VWLOTQADSA-N 445.611 4.544 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1)NCc1ccc(F)c(F)c1 12459299 OVVCFROULCDNBD-MRXNPFEDSA-N 426.463 4.660 0 50 IJAA Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12513024 LCNRWDCFDIWNPL-HNNXBMFYSA-N 437.594 4.944 0 50 IJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc3nonc3c2)CC1 12701289 GRBKULBMLFSMOH-UHFFFAOYSA-N 447.457 4.630 0 50 IJAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1cccc2ccccc12 39485124 NBRRRTJYTGSTHL-UHFFFAOYSA-N 443.547 4.751 0 50 IJAA O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2)c1cccnc1 101087198 XXBHXEZRUKNAKU-HXUWFJFHSA-N 428.883 4.635 0 50 IJAA COc1cc(OC)c(S(=O)(=O)N(c2ccc(Cl)c(Cl)c2)C(C)C)c(OC)c1 170617414 PIYBRQWXIIEOSZ-UHFFFAOYSA-N 434.341 4.623 0 50 IJAA CCNC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1Cl 1506402315 QEBWWDYXHRVJPL-UHFFFAOYSA-N 430.932 4.557 0 50 IJAA CC(C)Cc1ccc2cc(C(=O)N[C@H](C(=O)O)c3ccc(Br)cc3)[nH]c2c1 2325875719 AJCGWZNMJHWPMB-IBGZPJMESA-N 429.314 4.685 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2cccnc2)cc1 796424 ZSTVKYLIHIIOJL-UHFFFAOYSA-N 445.548 4.767 0 50 IJAA O=C(Nc1cccnc1Cl)c1ccn(COc2ccc(Cl)cc2Br)n1 2794015 SCJDCIAMSRFJKN-UHFFFAOYSA-N 442.100 4.636 0 50 IJAA CN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2ccc(Cl)s2)cc1 11838479 WJBXZNPTDXCVCV-FQEVSTJZSA-N 431.001 4.563 0 50 IJAA CCC(CC)CN1CCc2nnc([C@H](CC(C)C)NC(=O)c3cc(C)cc(C)c3)n2CC1 11881405 XZVRFPMYPWSWQQ-QHCPKHFHSA-N 439.648 4.706 0 50 IJAA CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccc(C)s1)C2 14889520 JMCZZIGEGWBUTE-LJQANCHMSA-N 430.982 4.918 0 50 IJAA O=C(NCc1cccc2ccccc12)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 15072510 WJPPCBDSKQPIGK-UHFFFAOYSA-N 428.532 4.550 0 50 IJAA O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(Cc2ccccc2)CC1 19637475 BBNYPIXEHKHPDA-UHFFFAOYSA-N 442.950 4.908 0 50 IJAA CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2OC)c2ccccc21 32618023 NRAJQZOTJHYXBD-LVZFUZTISA-N 437.499 4.692 0 50 IJAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)[C@@H](CC(C)C)N1Cc2ccccc2C1=O 334162246 QSOHFEMCGPOYOU-BJKOFHAPSA-N 445.563 4.741 0 50 IJAA COc1cc(CO)cc(I)c1OCc1ccc(Cl)c(Cl)c1 1147942 AMZXCZQOFJKIDP-UHFFFAOYSA-N 439.076 4.678 0 50 IJAA O=C(CCC1CCN(C23CC4CC(CC(C4)C2)C3)CC1)N[C@H]1CCN(Cc2ccccc2)C1 11997062 FTNGPRBBWQBUJY-GRYRABTDSA-N 449.683 4.838 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cccc(OC)c2)CC1 12596701 GGJKXGCRLQWXPU-UHFFFAOYSA-N 449.469 4.742 0 50 IJAA O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1 19631026 ASTIBVGIMKXVLJ-UHFFFAOYSA-N 440.179 4.811 0 50 IJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Br)cc2)C(=O)N1c1ccccc1 138934803 AYRFJQUKJWQLHI-PCCBWWKXSA-N 449.304 4.500 0 50 IJAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@H]1CCN(Cc2ccccc2)C1 252457464 KWYDYSBFIIQZKC-RPGBCBPMSA-N 431.418 4.501 0 50 IJAA O=C(Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)N1CC[C@@H](c2ccc(F)cc2)C1 432034462 XWZYMIRBXDNQTG-JOCHJYFZSA-N 443.522 4.979 0 50 IJAA NC(=O)Nc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1 1875252934 ZIKCYPSTYOVBLH-IBGZPJMESA-N 431.389 4.855 0 50 IJAA Cc1ccc(Cc2nnc(NC(=O)c3cc(Cl)nn3-c3ncccc3Cl)s2)cc1 1875360100 YSZNXDRHJMFFPW-UHFFFAOYSA-N 445.335 4.577 0 50 IJAA COc1cc(-c2nc(COC(=O)c3coc(-c4c(F)cccc4F)n3)cs2)ccc1O 2325862019 GJMGPDFJWKIDMY-UHFFFAOYSA-N 444.415 4.815 0 50 IJAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CC[C@@H](C(C)(C)C)C2 673117 WWLFPTWBEMGULN-CYBMUJFWSA-N 431.554 4.955 0 50 IJAA CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCc1ccccc1 686600 PYEBIAQIMWRVKY-UHFFFAOYSA-N 438.597 4.717 0 50 IJAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 792744 JJMLJYUGBXGOHK-UHFFFAOYSA-N 441.553 4.713 0 50 IJAA O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 1162122 XCYPBBOVCMVQLR-UHFFFAOYSA-N 437.912 4.839 0 50 IJAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1Cc1ccc(F)cc1 1446144 BYRFKRUGSJPDKV-YADHBBJMSA-N 425.843 4.739 0 50 IJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc2ccccc12 2994294 WXVVCABIVKNWPR-UHFFFAOYSA-N 448.519 4.809 0 50 IJAA Cc1c(C(=O)N(C)Cc2cscn2)sc2ncnc(N[C@H](C)c3cccs3)c12 12332057 PDSJSFWMDNODCD-GFCCVEGCSA-N 429.596 4.963 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C)c2)cc1 13305310 UCUOIDVQRGAIGW-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2ccc3nonc3c2)C1 15080458 LQSRGWPIIYFKAO-HNNXBMFYSA-N 428.920 4.516 0 50 IJAA Cc1ccc(C2(c3noc(CN(Cc4ccncc4)C[C@H]4CCCO4)n3)CCCC2)cc1 55131695 AORAJMQXGXQICN-HSZRJFAPSA-N 432.568 4.814 0 50 IJAA c1ccc(-n2cccc2CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)nc1 55252778 WJYNYKYLGQDOCU-UHFFFAOYSA-N 429.612 4.924 0 50 IJAA Cc1c(C(=O)Nc2ccc(-c3ccc(Br)s3)nn2)cnn1-c1ccccc1 225474388 QDGWDDYOLNIZPR-UHFFFAOYSA-N 440.326 4.714 0 50 IJAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(O)c(Cl)c1)c1cn(C(C)C)c3cccc(c13)N2 263586143 QPJJHOLZIAKBSD-NRFANRHFSA-N 435.911 4.781 0 50 IJAA biogenic O=C([C@@H]1C[C@H]1c1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 460872048 PDULRBGKFVYQRH-VWPQPMDRSA-N 447.510 4.844 0 50 IJAA C[C@@]1(c2c(F)cccc2F)C[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1875260299 AWDWTSMQBSOCEG-SPLOXXLWSA-N 440.412 4.737 0 50 IJAA Cc1sc(-n2c(C)ccc2C)c(C(=O)N2CCC[C@@H](NC(=O)c3ccccc3)C2)c1C 2325829080 ZSLHLDDIUFTBSN-OAQYLSRUSA-N 435.593 4.807 0 50 IJAA COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2-c2ccccc2)cc1 867241 XRNDYJCOLVRLCQ-SFHVURJKSA-N 444.560 4.912 0 50 IJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 1165246 WPCOHNMDZZKDSD-UHFFFAOYSA-N 426.460 4.522 0 50 IJAA O=C(c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 2877236 PYKHEIMPCQLCTQ-FUHWJXTLSA-N 432.471 4.803 0 50 IJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2F)C(Cl)(Cl)Cl)cc1 15777199 LCFONHYYWNBYLA-OAHLLOKOSA-N 434.751 4.547 0 50 IJAA C[C@H](COC(=O)CC1(CC(=O)OC[C@H](C)CC(C)(C)C)COCOC1)CC(C)(C)C 15777439 XLFKJKRMMQTTIN-KDURUIRLSA-N 428.610 4.988 0 50 IJAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3ccco3)c2n1 21525412 LJYLOTWCXFLBSS-QGZVFWFLSA-N 438.434 4.913 0 50 IJAA Cc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)c2ccccc2)cc1 244816828 SPFVZACNGAUKRH-NXNJFABFSA-N 426.512 4.801 0 50 IJAA O=C1CC[C@](CCC(=O)N(CCc2ccccc2)Cc2ccccc2)(Cc2ccco2)N1 299756606 FJUKPTXZCVPKMB-MHZLTWQESA-N 430.548 4.523 0 50 IJAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCCCC1 409414248 JLLMINFWVXBGIS-BJKOFHAPSA-N 429.649 4.667 0 50 IJAA biogenic Cc1ccc(CCC2CCN(C(=O)CN3CC[C@H](C4Cc5ccccc5C4)C3)CC2)cc1 1875352211 XIKKRQDCXXTERA-MHZLTWQESA-N 430.636 4.903 0 50 IJAA O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccc2nc(-c3ccccc3)oc2c1 2325872232 NRXYXMKJNCCIBN-UHFFFAOYSA-N 443.894 4.906 0 50 IJAA COc1ccc(OC)c(NC(=O)COc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1 935797 AJTXOZMGBVDJGH-UHFFFAOYSA-N 440.883 4.627 0 50 IJAA CCc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CC[C@@H](C)C3 1141311 UZYICUILJDAKPP-CYBMUJFWSA-N 441.622 4.721 0 50 IJAA O=C(c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1)N1CCCC1 1212560 JXRPDQUZABHJFN-UHFFFAOYSA-N 429.229 4.958 0 50 IJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 1246500 VFZMKOOCCOGOOY-UHFFFAOYSA-N 439.903 4.853 0 50 IJAA O=C(Nc1ccc2c(c1)OCCO2)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 8844300 XPSGLFQSSKEOCN-UHFFFAOYSA-N 425.444 4.540 0 50 IJAA CCCSc1nnc2c(n1)O[C@H](c1ccncc1)Nc1ccc(Br)cc1-2 9556370 JTALNYWDLLBEKD-MRXNPFEDSA-N 430.331 4.701 0 50 IJAA COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 11757506 BJRPPNOJYFZSLY-UHFFFAOYSA-N 435.520 4.664 0 50 IJAA in-vitro O=C1CC[C@@](CCC(=O)N2CCC[C@H]2c2ccc(F)cc2)(Cc2ccc(Cl)cc2)N1 11813738 XXCVVYOOZYWQBF-XUZZJYLKSA-N 428.935 4.814 0 50 IJAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(C)cc2C)CC1)c1ccccc1 12592037 JULVUJRQEODQED-RUZDIDTESA-N 432.568 4.663 0 50 IJAA COCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 12613054 NRBCHFHGWACYAH-QFIPXVFZSA-N 442.603 4.808 0 50 IJAA in-vitro CC[C@@H](C)c1ccc(OCCOc2ccc(/C=C3\SC(=N)NC3=O)cc2OC)cc1 15800348 IBSMUBGYMWLVHM-XWCAUFEOSA-N 426.538 4.805 0 50 IJAA CCC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3c(C)cc(C)cc3C)n2)ccc1C 16647903 LUAHUBQQQRHAHA-LJQANCHMSA-N 446.551 4.692 0 50 IJAA CC[C@H](NC(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18181242 DMFZBFSDPYBGJX-XQBPLPMBSA-N 437.584 4.926 0 50 IJAA COc1ccccc1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 18324248 CJFAFPKDZKVGDI-UHFFFAOYSA-N 448.544 4.997 0 50 IJAA Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)cccc2c1=O 170613656 NDLVQNHULRWCPT-REWPJTCUSA-N 430.548 4.763 0 50 IJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H]1CCN(C2CCCCC2)C1 1476112965 FPECCEQGHCXOMO-IBGZPJMESA-N 441.963 4.516 0 50 IJAA CN(Cc1cnn(-c2ccccc2)c1)c1nnc(-c2cc3cc(F)ccc3[nH]2)n1CC1CC1 1875309679 IIIDBVBMQIJDQV-UHFFFAOYSA-N 441.514 4.798 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O[C@@H](C)C(=O)OC)cc12 623803 ZHTISFPMDYKZOX-LBPRGKRZSA-N 447.281 4.979 0 50 IJAA biogenic COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4O)c3n2)cc1 711595 DUJDHXWTRZMMOI-UHFFFAOYSA-N 442.397 4.690 0 50 IJAA CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 1049034 JQYDAPPRGJKHGY-UHFFFAOYSA-N 447.564 4.612 0 50 IJAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Br)s1 1157316 TXVWWQSIYGTOSO-OAQYLSRUSA-N 442.334 4.518 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 1180820 LZZQWAJOZAFTDU-UHFFFAOYSA-N 433.489 4.639 0 50 IJAA COc1ccc(C(=O)Nc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1OC 2840741 XBLHUTQPXVYALE-SFHVURJKSA-N 432.520 4.707 0 50 IJAA O=S(=O)(N[C@H]1CCCC[C@H]1Sc1nnc(Nc2ccccc2)s1)c1ccccc1 2843323 CZEVQCGNCVAXCB-ZWKOTPCHSA-N 446.623 4.664 0 50 IJAA Cc1ccc(C)c(-n2cc(CN3CCC(N4CCC[C@@H](O)C4)CC3)c(-c3ccccc3)n2)c1 12056779 LRYUOAJMZGOJPV-AREMUKBSSA-N 444.623 4.577 0 50 IJAA O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12 20603418 TVIAOLKBPIBJIC-GFCCVEGCSA-N 441.862 4.972 0 50 IJAA COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 170265270 RSUMQOHHCVRNIP-UHFFFAOYSA-N 431.941 4.748 0 50 IJAA C[C@H](CNC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCc2ccccc2C1 222073373 HMNUYETUMYNSMX-UXADLVQTSA-N 445.445 4.673 0 50 IJAA O=S(=O)(c1ccccc1)N1N=C(c2cccc(Cl)c2)C[C@@H]1c1ccc2nccnc2c1 225781557 WPHAOXVNBZJBDY-HSZRJFAPSA-N 448.935 4.823 0 50 IJAA O=C(N[C@@H]1CCCN(C(=O)c2cccc([C@@H]3CCCOC3)c2)C1)c1ccc2ccccc2c1 499543561 HHRSNOIQGYKFOR-CLJLJLNGSA-N 442.559 4.768 0 50 IJAA O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1 1772620838 GYYDQHBKIHQHEB-UHFFFAOYSA-N 432.487 4.708 0 50 IJAA O=C(NCc1cccc(NC(=O)c2ccccc2)c1)NC[C@H]1[C@H]2c3ccccc3CC[C@H]21 1875253106 QYSZZLKOUBINLV-GVAUOCQISA-N 425.532 4.714 0 50 IJAA O=C(COc1ccc(C(=O)NCCc2ccccc2)cc1)Nc1cc(Cl)ccc1Cl 952130 NNABUVSHURTVTL-UHFFFAOYSA-N 443.330 4.983 0 50 IJAA CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)c1 1171067 JDHFOZPHUKJPQA-UHFFFAOYSA-N 432.505 4.724 0 50 IJAA O=c1c2c(n3c(S)nnc3n1CCc1ccccc1)-c1ccccc1CC21CCCCC1 2275403 CMLFYALBGZJWCK-UHFFFAOYSA-N 442.588 4.847 0 50 IJAA Cc1cc(C)cc(-n2c(SCC(=O)N3CCCCC3)nc3c([nH]c4ccccc43)c2=O)c1 2720692 BOGWGEITUKDDRW-UHFFFAOYSA-N 446.576 4.588 0 50 IJAA Cc1cc(C(=O)NCCNC(=O)c2cc(C)oc2-c2ccccc2)c(-c2ccccc2)o1 2838402 NRCMHXSTAPFFEL-UHFFFAOYSA-N 428.488 4.983 0 50 IJAA CC[C@@H](C(=O)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)C(=O)OC 2864507 LTCYHVWCGMDAQR-QZTJIDSGSA-N 437.319 4.948 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCC[C@@H]1c1nccs1 12306073 ZIVRTUIGAAMAML-HSZRJFAPSA-N 448.592 4.559 0 50 IJAA Cc1cc(C)cc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)c1 12474908 BRLLBPNTQRSJOQ-UHFFFAOYSA-N 447.667 4.577 0 50 IJAA CCCn1cc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)c(C)n1 14967950 YKLXTPCBTYUMNT-VWLOTQADSA-N 442.623 4.634 0 50 IJAA OCC1(Cc2ccccc2C(F)(F)F)CCN(Cc2cccn2-c2ccccn2)CC1 20452899 MMVYIBPQHFJZIO-UHFFFAOYSA-N 429.486 4.708 0 50 IJAA Cn1c(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)nc2ccccc21 20600968 RRQXEYZLLSAJMS-HSZRJFAPSA-N 437.676 4.516 0 50 IJAA CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C(C)(C)N1CCOCC1 22203830 VSLJBRUOVBWFNV-CNRGFGOASA-N 438.403 4.848 0 50 IJAA O=C(Oc1ccc(Cc2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 100952317 VBSHYQKXYIZILX-KCXKOMAXSA-N 449.506 4.808 0 50 IJAA CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 168996185 CWZRACDIDASDPP-OAHLLOKOSA-N 444.373 4.918 0 50 IJAA Cc1cccn2cc(CNC(=O)c3cccnc3Oc3cccc(Br)c3)nc12 170624945 FTWQFRQWKOWTJH-UHFFFAOYSA-N 437.297 4.523 0 50 IJAA C[C@@H]1CN(C(=O)NCc2cc(O)nc3ccccc23)C[C@@H](c2cccc(C(F)(F)F)c2)O1 489570275 CVDMGKREUQHDFD-VLIAUNLRSA-N 445.441 4.631 0 50 IJAA Fc1ccccc1-n1ncc2c(N3CC[C@@H](Oc4ccc(Cl)c(Cl)c4)C3)ncnc21 1875337462 VAXLEBGHNLQZHV-CQSZACIVSA-N 444.297 4.919 0 50 IJAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 673170 XIFQPPCNZLINCO-UHFFFAOYSA-N 432.457 4.731 0 50 IJAA COc1ccc(Cl)cc1NC1=C(Cl)C(=O)N(c2ccc(Br)cc2)C1=O 946307 XQUUGPJYKYTOQL-UHFFFAOYSA-N 442.096 4.547 0 50 IJAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 1110805 NLHBGLKTPVZASR-LJQANCHMSA-N 438.549 4.889 0 50 IJAA CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)CC1 1162633 LSEFWSJERQJSOE-UHFFFAOYSA-N 427.353 4.666 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)NCCO)C1 2182379 YHUNPXSDYSSZMR-CQSZACIVSA-N 434.989 4.527 0 50 IJAA O=C(CNC(=O)C(c1ccccc1)c1ccccc1)OCC(=O)c1cccc2ccccc12 2592824 IHXFFNVEDZMWDR-UHFFFAOYSA-N 437.495 4.514 0 50 IJAA CC[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6nc(C)cc6C)o5)nc4c23)C1 2789956 MAMYBQVQLITYNL-HNNXBMFYSA-N 432.553 4.976 0 50 IJAA O=C(NCCc1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 2811350 MAVDBBCXWYXXOW-UHFFFAOYSA-N 428.389 4.527 0 50 IJAA Cc1c(C(=O)N(C)[C@H](C)c2cccs2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 12035656 SAYKGLKIRYABPD-MRXNPFEDSA-N 429.549 4.631 0 50 IJAA CCN(CC)C(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12217314 AWLVZHYZUZVHRC-UHFFFAOYSA-N 438.597 4.642 0 50 IJAA Cc1cc(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)cc(C)c1Cl 12308353 MDCBHFCCQMUSPD-UHFFFAOYSA-N 425.916 4.939 0 50 IJAA C[C@@H](CNC(=O)c1ccccn1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 12453264 TYASDGUXLKAMCP-NRFANRHFSA-N 429.564 4.659 0 50 IJAA C/C=C(\C)CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1 14990835 MRSVUDPBUBGWSL-IJUHEHPCSA-N 448.519 4.663 0 50 IJAA CCOc1cc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)ccc1OC 16677740 JKQCAPYXHFJZBY-VWLOTQADSA-N 443.551 4.599 0 50 IJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1ccccc1)CC3 20110086 HDTGRRNQOWFNCY-NRFANRHFSA-N 429.589 4.738 0 50 IJAA CCN(Cc1ccncc1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 55036968 JXRBOJMANGTYFW-UHFFFAOYSA-N 426.520 4.744 0 50 IJAA c1ccc(C(c2ccccc2)c2noc(CN(Cc3ccncc3)C[C@H]3CCCO3)n2)cc1 55071867 UFZMTHOEPFYJDX-XMMPIXPASA-N 440.547 4.826 0 50 IJAA O=C(C[C@H](c1cccc2ccccc12)n1cccc1)Nc1ccc(CCc2nnn[nH]2)cc1 263588806 YOSGAYSBTVTHRQ-XMMPIXPASA-N 436.519 4.558 0 50 IJAA Cc1c(COc2ccccc2)cccc1NC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 472879292 VQPMYFWAKZDYCP-UHFFFAOYSA-N 443.425 4.752 0 50 IJAA Clc1ccc(CN2C[C@H]3CN(Cc4ncc[nH]4)C[C@]3(CCc3ccccc3)C2)s1 1772808831 CFLLLKOHPQWUSJ-CVDCTZTESA-N 427.017 4.691 0 50 IJAA Cc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 652489 VDLDYDIJJMYWAJ-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)N(CC)CC)nnc2-c2ccc(Cl)cc2)cc1 1114124 HVKBZAWZDMOWAX-UHFFFAOYSA-N 444.988 4.947 0 50 IJAA C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 9260919 ASJZNKZNABXZGR-WIYYLYMNSA-N 436.581 4.633 0 50 IJAA CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 11762520 LCFNZEFVUODPAN-SANMLTNESA-N 436.527 4.654 0 50 IJAA COc1ccc(CCNC2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)cc1 11913676 LGFFAQHOSOWJEQ-UHFFFAOYSA-N 447.554 4.888 0 50 IJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCCn1ccc2ccccc21 12211834 QEDJCLGAICDGFO-MUUNZHRXSA-N 439.559 4.582 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C 15800270 HKGHSFLSEQPQNR-UNOMPAQXSA-N 446.956 4.952 0 50 IJAA CC(=O)N1CC[C@H]2[C@H](CCCN2C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)C1 19838071 NBTJNCISKNZPOP-RLWLMLJZSA-N 427.548 4.683 0 50 IJAA CCC(CC)C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23429146 FUNVUVSTDAXOCE-RUZDIDTESA-N 442.623 4.586 0 50 IJAA COc1ccc(C(=O)N2CCN(Cc3nc(-c4cccc5ccccc45)oc3C)CC2)cc1 55152940 SEAKRHALLONYGJ-UHFFFAOYSA-N 441.531 4.770 0 50 IJAA CC(C)CCN1CC[C@H](N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)CCC1=O 59322805 YSAUPWXIHXWENX-XNMGPUDCSA-N 425.661 4.792 0 50 IJAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)nc(C)n2)cc1 67602106 WSFQFBJMLVMREX-UHFFFAOYSA-N 430.556 4.808 0 50 IJAA CCCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c(O)c2ccccc21 100658277 BQYQEMRXJHHOLW-UHFFFAOYSA-N 429.314 4.912 0 50 IJAA C[C@H](CCc1ccc(O)cc1)NC(=O)c1cc(Br)sc1Br 230354024 YEZHPUVCNZNRLR-SECBINFHSA-N 433.165 4.730 0 50 IJAA COc1cc(OC)c(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)cc1Br 239321929 IXORKMKIFBXZBV-DENIHFKCSA-N 437.422 4.695 0 50 IJAA Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN4CCCC[C@H]4C)ccc3c2=O)c1 245391995 WGWDTMBBGUPPEA-UXHICEINSA-N 437.536 4.816 0 50 IJAA Cc1ccc([C@@H](Cn2ccnc2)NC(=O)N[C@H]2CCCc3cn(C4CCCC4)nc32)c(C)c1 461958875 NDWSLAMCWNCIDU-BJKOFHAPSA-N 446.599 4.930 0 50 IJAA CCn1ncc2c(C(=O)NCc3ncc(-c4ccccc4)o3)cc(-c3cccs3)nc21 1776002169 FEPLMMHOTJJIPF-UHFFFAOYSA-N 429.505 4.765 0 50 IJAA C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCNC(=O)C[C@@H]3C)c2C1 2325736895 SXPSAKMONPZVIA-HMYDTXMNSA-N 439.559 4.708 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc3c(c2c1=O)CCCC3 2422028 VLYLLDPJAHYSGC-UHFFFAOYSA-N 427.595 4.704 0 50 IJAA CC[C@@H](C)c1ccccc1NC(=S)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC 2859192 JIYFLJVTXHZNHE-GFCCVEGCSA-N 433.599 4.867 0 50 IJAA O=c1/c(=C/c2cccc(OCc3c(F)cccc3Cl)c2)sc2nc3ccccc3n12 6460723 SKVKLIFEAGGTMZ-MTJSOVHGSA-N 436.895 4.828 0 50 IJAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4c(NC(C)=O)cccc4n3)C2)c(C)c1 11842394 DFZYRPKSKLZHHQ-LJQANCHMSA-N 431.536 4.605 0 50 IJAA O=C(c1cccs1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1 12332656 XXRHOWXZZVFYJH-XLIONFOSSA-N 443.012 4.977 0 50 IJAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@@H](NCc1cc3ccccc3s1)C2 14749572 XJFILFXPZBIVIT-LJQANCHMSA-N 448.592 4.630 0 50 IJAA O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N(CCO)c1ccccc1 16193546 RNZNGYXQORFSSY-UHFFFAOYSA-N 425.444 4.789 0 50 IJAA COC(=O)c1cc(C)sc1NC(=S)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1 17099342 FAYQCSWLTQPUAG-UHFFFAOYSA-N 434.974 4.859 0 50 IJAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)c1 20450033 JRXPVUBGQAVOFC-OAQYLSRUSA-N 429.520 4.551 0 50 IJAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c(Cl)cc1Cl 20608285 BPFVWYVVMSBMIW-GDZNZVCISA-N 435.417 4.578 0 50 IJAA O=C(NCCNC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 43191235 KQAUTFQDLXFORG-UHFFFAOYSA-N 434.340 4.667 0 50 IJAA O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2)C(Cl)(Cl)Cl 100819959 OJUMUZPZZIYLTQ-OAHLLOKOSA-N 434.714 4.643 0 50 IJAA CC[C@@H]1CCCC[C@@H]1C(=O)NC[C@@H]1[C@@H](C2CC2)CCN1c1cc(Cl)nc(C2CC2)n1 1875337378 YMYGMJYTZWPESC-GEALJGNFSA-N 431.024 4.945 0 50 IJAA O=C(O)[C@H]1c2ccc(F)c(F)c2CCN1C(=O)c1cc(Br)cc2ccccc12 2325877456 RLBYRTSOVIJOON-LJQANCHMSA-N 446.247 4.705 0 50 IJAA CCOc1cc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)ccc1OC(=O)C1CCCCC1 1062275 RWSUFXMUYKCBDH-KRWDZBQOSA-N 437.492 4.774 0 50 IJAA CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)c2ccccc12 1089993 HMNMKJDRKLPLHK-UHFFFAOYSA-N 438.549 4.558 0 50 IJAA C[C@H](O)c1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@@H]3C(F)(F)F)cc1 1214751 ATSUDVZNGNZSAA-GESALYCCSA-N 448.420 4.988 0 50 IJAA CCCCCCOc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1 2191661 RUHVLJLMHFGWBH-UHFFFAOYSA-N 438.549 4.946 0 50 IJAA CCOc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1 2544811 XZUWGHZQPINXEE-UHFFFAOYSA-N 444.560 4.742 0 50 IJAA Cc1ccc(-c2nc3scc(CCNC(=O)c4cccc(Br)c4)n3n2)cc1 8583787 HKXXJAUZCFHSLW-UHFFFAOYSA-N 441.354 4.501 0 50 IJAA COc1ccc(CN2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)c(OC)c1OC 11996939 FLRIYLNSNFNHLW-INIZCTEOSA-N 437.458 4.826 0 50 IJAA Cn1cc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c2ccccc21 12431133 ATQXZEWNAXSQEA-UHFFFAOYSA-N 441.579 4.783 0 50 IJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccn2-c2nccs2)CC1 12473613 ATXKMDGZHMWWLQ-UHFFFAOYSA-N 439.581 4.548 0 50 IJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2c(C)nn(C(C)C)c2C)CC1 15070311 GGFZKXKXMBDELZ-UHFFFAOYSA-N 427.589 4.695 0 50 IJAA COc1ccccc1C(=O)N/C(=C/C=C/c1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1 15768155 ZIYFTXMEYSYILI-JDSODJRISA-N 440.499 4.864 0 50 IJAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1 16393971 WXAIZQIVJFSWQA-UHFFFAOYSA-N 442.562 4.535 0 50 IJAA CCOc1cc(CN2CCC[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2)ccc1OC 19228913 YFCAYEMZAKJYAS-QHCPKHFHSA-N 444.019 4.534 0 50 IJAA COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)O 117452349 WVPCSJGFZLUZOU-UHFFFAOYSA-N 427.844 4.671 0 50 IJAA in-vitro CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138088559 ZVGISPQPEQGMCF-CWLKWCNXSA-N 427.522 4.586 0 50 IJAA Cc1cc2c(N3CCN(Cc4csc(-c5ccc(F)cc5)n4)CC3)ncnc2s1 301860249 DIEWWRFRMQCFDL-UHFFFAOYSA-N 425.558 4.585 0 50 IJAA COc1cccc(N2CCN(C(=O)c3ccc4ncn(-c5ccc(Cl)cc5)c4c3)CC2)c1 1776003002 PTLABVGCLFGYIA-UHFFFAOYSA-N 446.938 4.650 0 50 IJAA CC[C@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@H](O)c1c(F)cccc1F 2325747301 DIKUDKTYMKZQTB-LGICNHENSA-N 442.437 4.933 0 50 IJAA Brc1cccc2c1CN(c1nc3ccccc3c(=NCc3ccccc3)[nH]1)CC2 2325866614 ROXVJXVAIZIMSF-UHFFFAOYSA-N 445.364 4.989 0 50 IJAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 636803 LYBIXUFTHIORMC-JTQLQIEISA-N 428.337 4.984 0 50 IJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccccc1 657121 UNVDUBUUMRPYRF-UHFFFAOYSA-N 446.322 4.982 0 50 IJAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 1198311 AKWUCRXOIAWQJH-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)c(Cl)c2)cc1 2868612 VWZLPSBXVPDEPK-UHFFFAOYSA-N 441.380 4.556 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cc(C)ccc2C)cc1 2961445 RZXITPWBCLLAQR-NRFANRHFSA-N 436.577 4.685 0 50 IJAA Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCc2cccs2)[nH]c2ccc(Cl)cc12 12157077 YKOUIRDEIBDVGD-GOSISDBHSA-N 441.984 4.750 0 50 IJAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 101786961 SATUNPTUJFOSJI-XDZVQPMWSA-N 437.495 4.855 0 50 IJAA CCCCCCN[C@H]1C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)[C@@H](C)O 257355475 AWUSVAILGQPYTL-MRJKIRGPSA-N 433.677 4.570 0 50 IJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 1154669 HVHLZYZYOOUTBD-UHFFFAOYSA-N 427.551 4.695 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1 2975100 OYRGQVJWNPHYIQ-UHFFFAOYSA-N 441.505 4.870 0 50 IJAA O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 3775469 CDONPRYEWWPREK-UHFFFAOYSA-N 446.378 4.816 0 50 IJAA in-vitro COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc1OC 9559820 NKOJUOBDKZCYGN-LJQANCHMSA-N 433.504 4.918 0 50 IJAA O=C(c1ccc(Cl)cc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 16401238 WMDWDNUXDGGIPX-INIZCTEOSA-N 447.638 4.604 0 50 IJAA COc1ccc(C)cc1NC(=O)N1CCN(c2cc(C)nc(Nc3ccc(C)cc3)n2)CC1 65364776 HJKCGNSWCMSGHI-UHFFFAOYSA-N 446.555 4.508 0 50 IJAA Cc1nc(C)c(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)s1 72437731 CXCPVGPZFWPBMC-UHFFFAOYSA-N 433.541 4.657 0 50 IJAA O=C(Nc1ccc(Nc2nc3ccccc3[nH]2)cc1)c1cnc2ccc(Br)cn12 1875352601 MTHQLHGHHGTEEA-UHFFFAOYSA-N 447.296 4.969 0 50 IJAA C[C@@H](NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1)c1ccccc1 1063111 BWLXZVAGDLAKBY-QGZVFWFLSA-N 430.533 4.609 0 50 IJAA Cc1nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)[nH]c(=O)c1Cc1ccccc1 1111397 QKJRMHHLUMVIPD-UHFFFAOYSA-N 434.348 4.707 0 50 IJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc2ccccc2c1 1158699 AOSNYZGCWXOKHI-UHFFFAOYSA-N 435.435 4.680 0 50 IJAA CC(C)(C)c1nnc2sc(SCC(=O)c3ccc(C4CCCCC4)cc3)nn2c1=O 2332594 IDCPIRCMGZBLBV-UHFFFAOYSA-N 442.610 4.866 0 50 IJAA CC(=O)c1cccc(NC(=S)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 2857742 STOWQOLJLMAGQY-UHFFFAOYSA-N 439.562 4.807 0 50 IJAA Cc1sc2ncnc(SCC(=O)NC[C@H]3CCCO3)c2c1-c1ccc(Cl)cc1 2861736 VTSOBNINIFGZTP-OAHLLOKOSA-N 433.986 4.707 0 50 IJAA O=C(Cc1ccccc1)[C@@H]1CCCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C1 11772895 ADERLLFOCACEPU-GOSISDBHSA-N 429.442 4.779 0 50 IJAA COc1ccc(/C=C/C(=O)N2CCC[C@H](c3nc(C)ncc3Cc3ccccc3)C2)cc1 12164232 NIJHZYFOZQOZSZ-UXZSZYKQSA-N 427.548 4.804 0 50 IJAA Fc1ccc(-c2n[nH]cc2CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1 12317514 RPWWUWYKWALWHU-VWLOTQADSA-N 440.607 4.851 0 50 IJAA Brc1cc(Br)c2c(c1)C=C1CCCC[C@]1(N1CCOCC1)O2 12428295 WQZAYICHHZIOBZ-KRWDZBQOSA-N 429.152 4.590 0 50 IJAA COc1cccc2c1OCCCN(Cc1nc(-c3cc4c(cc3Cl)OCO4)oc1C)C2 20449870 KYHVRXNVRDEICX-UHFFFAOYSA-N 442.899 4.825 0 50 IJAA Fc1ccc(F)c(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccn3-c3nccs3)C2)c1 20995963 FOJDJXZHSWEPOC-OAHLLOKOSA-N 425.508 4.982 0 50 IJAA Cc1cc(S(=O)(=O)N2CCC(c3nc([C@H](C)c4ccccc4C)no3)CC2)ccc1F 238900507 JAKHOIQZHZPZFC-QGZVFWFLSA-N 443.544 4.546 0 50 IJAA CCOC(=O)c1c(NC(=O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)sc2c1CC[C@@H](C)C2 238924236 RFPUDJTYKWVUIJ-JOWJHRDDSA-N 432.630 4.889 0 50 IJAA O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CC[C@H](c2ccccc2F)C1 410297111 IWMZOQQUEKCXGJ-HNNXBMFYSA-N 436.487 4.904 0 50 IJAA O=C(N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1)C1(c2ccccc2F)CC1 1704302520 NXCFBCUUKNXMIJ-AREMUKBSSA-N 427.523 4.821 0 50 IJAA CCC[C@@H](NC(=O)NCCCC(=O)N1CCc2sccc2C1)c1ccc(F)cc1F 1875257220 KINRBIACHNZZSF-LJQANCHMSA-N 435.540 4.532 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c(C)c1 655548 IEHIVPKTQXNLAP-HSZRJFAPSA-N 445.416 4.939 0 50 IJAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(Br)cc1 686666 GCFRDUNWTQWIKV-UHFFFAOYSA-N 431.359 4.767 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2cccnc2)cc1 796428 HUQMURHVIWVBGS-UHFFFAOYSA-N 449.511 4.598 0 50 IJAA COc1ccc(CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cccn1 11699724 JVNKLTXVWJXWLJ-HSZRJFAPSA-N 447.579 4.822 0 50 IJAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C(C)C 12247518 VKMAIZWGIUVZMG-UHFFFAOYSA-N 432.553 4.572 0 50 IJAA CSc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)cc1 12302980 LWKUHJRUDZRWDN-KRWDZBQOSA-N 429.561 4.888 0 50 IJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(OCc2ccccn2)CC1 12306890 QUMCYRTVLKHVKL-UHFFFAOYSA-N 441.915 4.608 0 50 IJAA COc1ccc(C[C@@]2(CCC(=O)NC(c3ccccc3)c3ccccc3)CCC(=O)N2)cc1 14989309 VCWIFCKTEAUDPQ-MUUNZHRXSA-N 442.559 4.573 0 50 IJAA Cc1cccc(C(=O)Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Cl)c1 16247302 IHVMCOGCNNJVAT-BKUYFWCQSA-N 446.915 4.638 0 50 IJAA Cc1ccc(CNC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CC[C@@H](C)C3)cc1 19636781 TVOCJKRJVDSXRK-HZPDHXFCSA-N 442.581 4.551 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NCc2ccc(C)cc2)C1 19636930 LUCFDMJKKXPCNT-MRXNPFEDSA-N 442.581 4.695 0 50 IJAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 100712112 ZTJMXKJXJKCFMB-DNVJHFABSA-N 448.906 4.708 0 50 IJAA NS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1 225641279 XJMMCDLMDDOEKN-UHFFFAOYSA-N 444.516 4.545 0 50 IJAA Cc1cc(-c2cc(C(=O)Nc3ccc(Cn4ccnc4)cc3)c3c(C)noc3n2)c(C)o1 1875256885 BOPAFJRMYFPRLR-UHFFFAOYSA-N 427.464 4.905 0 50 IJAA CC[C@H](Cc1ccccc1)C(=O)N1CCC[S@@](=O)(=NC(=O)[C@H]2CCC(C)=C(C)C2)CC1 2332238679 HPASOKRAPFAPIL-UDKTZTBJSA-N 444.641 4.619 0 50 IJAA CCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc2ccccc2c1 1075676 ACDXAYHFDHJDFH-UHFFFAOYSA-N 436.455 4.508 0 50 IJAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 1111693 ZPYONZUVZOJKBW-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA Cc1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 1206019 KDYWLVYWBSQMAG-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA COc1ccc(CNC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1OC 2096280 LHYKSGHJGVTJEA-UHFFFAOYSA-N 449.503 4.731 0 50 IJAA biogenic O=C(CSc1nccc(-c2cccs2)n1)Nc1nn(Cc2ccccc2)cc1Cl 2793500 NJNYZYNSTRTVBI-UHFFFAOYSA-N 441.969 4.834 0 50 IJAA Cc1nn(Cc2cccc(-c3nc4c5ccccc5ncn4n3)c2)c(C)c1Br 2806265 GIIXDNZQQZKJKD-UHFFFAOYSA-N 433.313 4.569 0 50 IJAA O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)N1CCCCCC1 2832643 HOMZNWKHRFOTDB-UHFFFAOYSA-N 431.252 4.551 0 50 IJAA O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NC1CCCCC1)c1sccc12 9116949 CLVDURMOTVQKST-UHFFFAOYSA-N 447.973 4.570 0 50 IJAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(Cc2cccn2-c2ccccn2)CC1 12448981 PXJVBGYASAAJIE-UHFFFAOYSA-N 426.520 4.983 0 50 IJAA FC(F)(F)Oc1cc(Br)c(I)c(Br)c1 15444500 RDKDPUDNGOSEMG-UHFFFAOYSA-N 445.798 4.715 0 50 IJAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cccc(OCCO)c1 19720333 SCONMCJAVGMQLX-MHZLTWQESA-N 428.532 4.695 0 50 IJAA CC(=O)CC[C@H]1C(=O)c2c(O)cc(O[C@@H](C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C 39335233 RJCHLQZXSWIIAI-NNMXDRDESA-N 437.536 4.715 0 50 IJAA CC(C)OCc1nc([C@@H](C)NC(=O)[C@@H](C)Sc2ccnc3cc(Cl)ccc23)no1 461377325 IWBRPFYJHDLFFT-CHWSQXEVSA-N 434.949 4.554 0 50 IJAA COc1cccc([C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2c[nH]c3ccccc23)c1 1772769651 NQNPRAYMBOPHEH-JOCHJYFZSA-N 426.925 4.898 0 50 IJAA COC12CC3C[C@@H](C1)C(NC(=O)c1cn(-c4ccccc4)nc1-c1cccs1)[C@@H](C3)C2 1875252152 SJWYJPCNMXNKDP-KXLXBLRFSA-N 433.577 4.924 0 50 IJAA Cc1cc(C)nc(Nc2ccc(O)c(C(=O)NCc3c[nH]c4ccc(OC(C)C)cc34)c2)n1 1875351288 QJQOQUGLLMLNOT-UHFFFAOYSA-N 445.523 4.741 0 50 IJAA COc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Br 752389 XRVQZFQYDKMION-UHFFFAOYSA-N 429.280 4.799 0 50 IJAA COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(F)cc2)cc1 1417368 ZTXUJCHLNJMURQ-UHFFFAOYSA-N 440.525 4.874 0 50 IJAA Cc1nn(Cc2ccc(C(=O)Nc3ncc(Cl)cc3Cl)o2)c(C)c1Br 2728208 WKEBXLQOJSYONS-UHFFFAOYSA-N 444.116 4.858 0 50 IJAA CCCCNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 2757619 ZTPBHMKQJYTDFV-ZFWWWQNUSA-N 445.283 4.836 0 50 IJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@@H]4C)c3C)C2)cc(OC)c1OC 9559810 GYNIGXQVEMIMCO-RFUYNDQBSA-N 441.524 4.607 0 50 IJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cccs1 10303172 WFKWMDGSEATKRG-UHFFFAOYSA-N 427.580 4.881 0 50 IJAA O=C(N[C@@H]1CCCN(Cc2ccccn2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 11821787 ZRKINYXQNPQHBK-QGZVFWFLSA-N 431.380 4.514 0 50 IJAA COc1ccc(CNC2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)cc1 11912729 NJTIXVMLSBUKSI-NRFANRHFSA-N 443.591 4.945 0 50 IJAA CCCC[C@H]1CN(CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2ccccc2O1 12034869 ZZVJVSVZLCECIQ-UGKGYDQZSA-N 435.490 4.645 0 50 IJAA O=C(Nc1cccc(N2CCC(N[C@@H]3CCCc4ccccc43)CC2)c1)c1ccncc1 12184185 CTWYJFUZASKXEG-AREMUKBSSA-N 426.564 4.970 0 50 IJAA O=C(c1cccc(COc2ccc3ccccc3c2)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 13881959 FGFLFCCTIZVGHF-HSZRJFAPSA-N 446.400 4.840 0 50 IJAA O=C(c1cccc(Cl)c1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 15658953 MPWTVGUJXDCESX-MRXNPFEDSA-N 447.638 4.604 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 19638361 SHZSVGVSJGZSHO-SJORKVTESA-N 443.521 4.514 0 50 IJAA CCOc1ccccc1NC(=O)N1CCN(c2cc(C)nc(Nc3ccc(C)cc3)n2)CC1 65363323 ZJFSBYRCHLNRCK-UHFFFAOYSA-N 446.555 4.590 0 50 IJAA CCOc1ccc(OCC)c(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)c1 169759769 PSVCQPUTVNMRBI-JOCHJYFZSA-N 441.915 4.858 0 50 IJAA Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)cccc2c1=O 170613658 NDLVQNHULRWCPT-OFNKIYASSA-N 430.548 4.763 0 50 IJAA COCCn1cc(CCC(=O)N[C@H]2CCCc3c2[nH]c2ccc(OC)cc32)c2ccccc21 252497081 PYMVVTNTBPRNBZ-DEOSSOPVSA-N 445.563 4.904 0 50 IJAA O=C(Nc1ccc2c(c1)CCCN2Cc1ccccc1)c1ccccc1N1CCOCC1 1875253234 STGHLDZDJGWRJN-UHFFFAOYSA-N 427.548 4.728 0 50 IJAA O=C(c1cc(F)cc2cc[nH]c12)N1CC[C@]2(CCN(C(=O)c3cc(F)cc4ccoc34)C2)C1 1875326004 KNABSKWNLITTCA-VWLOTQADSA-N 449.457 4.571 0 50 IJAA C[C@@](NC(=O)c1cc2ccccc2n1Cc1ccccc1F)(C(=O)O)c1ccc(F)cc1 2325877391 QDVIWKFHAFTEPH-VWLOTQADSA-N 434.442 4.698 0 50 IJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(-c4ccsc4)[nH]n3)C2)[C@@H]2CCCCN12 2356155632 KOJTXLUUKFCVSR-FUKQBSRTSA-N 426.630 4.889 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cccc(Cl)c2)cc1 621947 LKJSJQPPCYSYCD-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA Cc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c(C)c1 1072147 TVSWEHKEJFBGGR-UHFFFAOYSA-N 440.487 4.821 0 50 IJAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 1110803 NLHBGLKTPVZASR-IBGZPJMESA-N 438.549 4.889 0 50 IJAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2Br)cc1 1119528 UAYWPZBCUXBLKR-UHFFFAOYSA-N 431.359 4.686 0 50 IJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccccc3OC(F)F)N3CCC[C@@]123 11770189 VDFUYHNGNLOVCX-NVVBAYIOSA-N 432.898 4.879 0 50 IJAA CC[C@H]1CCCCN1Cc1ccc2c(NC(=O)c3ccoc3)c(C(=O)OC)sc2n1 12217147 HUMPGXHUNQJXTA-INIZCTEOSA-N 427.526 4.693 0 50 IJAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3nc(C(C)C)cs3)C2)cc(OC)c1 12586632 YRJXMKTYJSEOJZ-KRWDZBQOSA-N 431.602 4.915 0 50 IJAA Cc1c(CN2Cc3ccccc3O[C@@H](c3ccccc3)C2)c(=O)n(-c2ccccc2)n1C 14969886 LGZNGRNLRHCDRI-AREMUKBSSA-N 425.532 4.620 0 50 IJAA CCN(Cc1cccn1-c1nccs1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 20542620 VUVZNYJHNUAHSS-NRFANRHFSA-N 426.605 4.850 0 50 IJAA COCc1nn2c(ncc3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c1-c1ccccc1 40396396 LNRNKARPYXWKCZ-UHFFFAOYSA-N 430.895 4.559 0 50 IJAA Cc1ccc(S(=O)(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 169421285 DAKMCCBJPKIYFN-UHFFFAOYSA-N 435.954 4.541 0 50 IJAA CCN1c2cc(C(=O)NCc3ccccc3C(F)(F)F)ccc2C(=O)N2CCCCC[C@H]21 169780603 XSHHUKSKQBHVSU-NRFANRHFSA-N 445.485 4.818 0 50 IJAA Cc1ccc([C@@H]2c3ccccc3NC(=O)CN2C(=O)c2cccc(Br)c2)cc1 170612679 URLIWVAHLRCVSV-JOCHJYFZSA-N 435.321 4.941 0 50 IJAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 239231210 VDGHBABJLAMNGG-UMQWNRPGSA-N 444.575 4.683 0 50 IJAA O=C(c1cc(-c2ccc(Cl)c(Cl)c2)ns1)N1CCN(c2ccc(O)cc2)CC1 1875252296 XVCXBWLPMKEEIY-UHFFFAOYSA-N 434.348 4.785 0 50 IJAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl 856475 FOUTVZAWZOKEPP-SNDHGLFQSA-N 442.902 4.695 0 50 IJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCOCC2)C1 920989 KTEJHDVUQHYQDL-OAHLLOKOSA-N 444.572 4.763 0 50 IJAA O=C(Cc1cccc2ccccc12)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 954623 PSHXAKYCMUSLGT-LJQANCHMSA-N 448.588 4.870 0 50 IJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccco4)ccc3o2)cc1Cl 1191236 SXLKXBZAAVZMNA-UHFFFAOYSA-N 427.869 4.877 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1517254 UKTHMBIRYVIFKC-UHFFFAOYSA-N 446.410 4.516 0 50 IJAA COC(=O)c1cc(NC(=O)CSCc2ccc(Br)cc2)ccc1Cl 2881297 DKKHMUOVRNDMHH-UHFFFAOYSA-N 428.735 4.761 0 50 IJAA Cc1ccc(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cn1 12053050 XNCZEOSUWPLACB-UHFFFAOYSA-N 433.596 4.504 0 50 IJAA COCCNc1ncnc2sc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)c(C)c12 14965206 LITJAPQLYICQBB-HXUWFJFHSA-N 446.576 4.772 0 50 IJAA O=C(c1cccc(-n2cccn2)c1)N1CCOc2ccc([C@@H](O)C3CCCCC3)cc2C1 14984334 FMDICNLBJVYEQC-VWLOTQADSA-N 431.536 4.521 0 50 IJAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc2c1OCCO2 263585115 FGSBJZKEWJNXCP-LJQANCHMSA-N 440.499 4.944 0 50 IJAA biogenic Cc1ccc2oc(C(=O)Nc3cc(-c4ccc(NC(=O)[C@@H]5CCCOC5)cc4)[nH]n3)cc2c1 1875387314 BMFMAWMPQQPITB-QGZVFWFLSA-N 444.491 4.749 0 50 IJAA C[C@@H](Cc1c(F)cccc1F)NC(=O)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325717963 ZURAVYZEMSQRAK-ZDUSSCGKSA-N 434.446 4.801 0 50 IJAA O=C(c1cnc(-c2c(F)cccc2F)s1)N1CCC[C@H](Cn2cnc3ccccc32)C1 2325770870 XVNHCBXPDSDCAD-HNNXBMFYSA-N 438.503 4.990 0 50 IJAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 676858 MJPLMFFXPQMNTH-GOSISDBHSA-N 444.597 4.829 0 50 IJAA O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1147650 OTMYWXKOBTZZMB-LICLKQGHSA-N 432.545 4.790 0 50 IJAA CCCc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)cn1 11662557 FWWZUTSTNIKBMH-UHFFFAOYSA-N 444.579 4.955 0 50 IJAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 12710296 AQCQPXBUOGZSGK-INIZCTEOSA-N 442.478 4.842 0 50 IJAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2 17094977 PGGXFGLATCILHK-CABCVRRESA-N 426.538 4.627 0 50 IJAA Cc1noc(C)c1COc1ccccc1C(=O)Nc1cc(C)n(Cc2ccccc2F)n1 20616393 NJGWAMZGKYLNOS-UHFFFAOYSA-N 434.471 4.815 0 50 IJAA COc1ccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1Br 22130494 KTHCFDSJOHYSJN-UHFFFAOYSA-N 443.307 4.794 0 50 IJAA Cc1nc2sccn2c1CN1CCc2ccc(NC(=O)Cc3ccccc3F)cc2C1 23398704 AAONKDRWEBUINH-UHFFFAOYSA-N 434.540 4.583 0 50 IJAA Cc1ccc(C(=O)N2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)s1 55042213 ZIFUKWDVORZEFQ-IBGZPJMESA-N 437.531 4.502 0 50 IJAA C[C@@H]1Oc2ccc(NC(=O)c3cccnc3Nc3cccc(C(F)(F)F)c3)cc2NC1=O 248032974 QCGUJCVHPGCKND-LBPRGKRZSA-N 442.397 4.816 0 50 IJAA C[C@H]1c2ccccc2CCN1C(=O)c1ccnc(C(=O)N2CCc3ccccc3[C@@H]2C)c1 469347931 QIEDWPZSFAFLFO-OALUTQOASA-N 425.532 4.601 0 50 IJAA C[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 702500 OGJXUSXXTLNUJC-AWEZNQCLSA-N 442.512 4.695 0 50 IJAA CC(C)c1nc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cs1 12075096 YLBYYVUVYYRJJE-MRXNPFEDSA-N 434.005 4.869 0 50 IJAA CC(=O)c1ccc(S(=O)(=O)N[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc1 12577500 KXJFKEGXIYJMQP-MRXNPFEDSA-N 433.533 4.576 0 50 IJAA COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 12613047 NRBCHFHGWACYAH-JOCHJYFZSA-N 442.603 4.808 0 50 IJAA in-vitro CN1CC[C@@]2(CCN(Cc3cn(Cc4ccccc4)nc3-c3cc4ccccc4o3)C2)C1 12710363 SUOIAZFVHYNZNZ-HHHXNRCGSA-N 426.564 4.872 0 50 IJAA CCCn1cc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)c(C)n1 12710491 BOZTYSDTRWVXGT-HHHXNRCGSA-N 438.660 4.803 0 50 IJAA COc1ccc(-c2noc(CSc3nnc(-c4ccco4)n3-c3ccccc3)n2)cc1 14135693 NXTSSFQOJFYTSG-UHFFFAOYSA-N 431.477 4.878 0 50 IJAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14742821 VBGRDDXKCGMZRA-OAHLLOKOSA-N 447.539 4.716 0 50 IJAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@H](N(C)Cc1cc(-c2ccccc2)on1)C3 14987322 WFMQDOUHRCBHKD-IBGZPJMESA-N 448.592 4.758 0 50 IJAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)C1CC1 64093652 FNRVHCPXWOJGQS-GFCCVEGCSA-N 429.567 4.686 0 50 IJAA C[C@H](c1cccc(N2CCOC2=O)c1)N(C)C(=O)c1cc2cc(Br)ccc2[nH]1 790206186 MKYIPOZLDRTSMP-CYBMUJFWSA-N 442.313 4.720 0 50 IJAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 1848443674 ORXKASWXOVPKDV-RKAFEKQBSA-N 430.629 4.685 0 50 IJAA COc1cc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)cc1Cl 1138583 PRPHQJIHHGIHDT-SNDHGLFQSA-N 445.902 4.754 0 50 IJAA COCCNC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc2c1CCCC2 2705552 KWFAZFCTTAXRPZ-UHFFFAOYSA-N 440.565 4.927 0 50 IJAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1Cl 3626685 UHAYLHHTWCQXHX-HAHDFKILSA-N 447.922 4.853 0 50 IJAA O=C(COc1cccc2ccccc12)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 10109681 NDWADXFJAHOVPV-UHFFFAOYSA-N 440.455 4.808 0 50 IJAA CCOC(=O)C[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(OCC)cc1 12411733 LTBVDFDAOKGSSI-SFHVURJKSA-N 440.323 4.582 0 50 IJAA CC[C@@H](NS(=O)(=O)c1cc2c(cc1Cl)oc(=O)n2C)c1cc(Cl)ccc1Cl 12418852 JOACSYMMLIPYPP-CYBMUJFWSA-N 449.743 4.521 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)[C@@H]1CCOC(C)(C)C1)C2 14993242 PGPOYSKOQIMXRJ-AEFFLSMTSA-N 436.577 4.897 0 50 IJAA O=C(N/C(=C\c1ccc(Br)cc1)C(=O)N1CCCCCC1)c1ccccc1F 15684599 JSNOBFPYWUKOSM-HKWRFOASSA-N 445.332 4.762 0 50 IJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(N)=O)C1 17098240 NVCZHVWCAPFAQK-LSDHHAIUSA-N 432.929 4.553 0 50 IJAA Fc1ccc2nc(CN3CCC[C@H](N4CCN(c5cccc(Cl)c5)CC4)C3)ccc2c1 23375367 NTIRRGDTBJICGR-DEOSSOPVSA-N 438.978 4.814 0 50 IJAA Cc1ccc(N2O[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]2c2ccc(Cl)cc2)cc1 138934511 PMGVEKQRRLEQFH-VJBWXMMDSA-N 432.907 4.695 0 50 IJAA O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1c1ccc(F)cc1 399736533 UWSXFCJJUMVNGA-XZOQPEGZSA-N 431.463 4.875 0 50 IJAA C[S@](=O)CCNC(=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 745269972 GSAYUXPQTWZHOL-ICACTRECSA-N 445.588 4.645 0 50 IJAA CCCN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1875332272 RIXUEPYYIHBMPR-NRFANRHFSA-N 427.504 4.922 0 50 IJAA CCCc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1 1073439 MYNYFZLSRVGMGH-UHFFFAOYSA-N 437.547 4.607 0 50 IJAA CCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(CC)cc2)C3=O)cc1 1118188 MBBLMAWLBCGCHQ-UHFFFAOYSA-N 441.483 4.652 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1cccc(NC(=O)c2cccs2)c1 1152260 XPWAIGYLALNZTO-UHFFFAOYSA-N 431.311 4.780 0 50 IJAA Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)Nc1ccn(Cc2cccc3ccccc23)n1 2795607 SADNBBHRAJENGH-HNNXBMFYSA-N 441.457 4.883 0 50 IJAA CCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2cc(Cl)ccc2C(=O)OC)CC1 8831083 KGRZXGHVUSMUQK-UHFFFAOYSA-N 447.938 4.784 0 50 IJAA COc1ccc2cc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccccn3)n(C)c2c1 11664958 JMLPHDQROMWQFU-AREMUKBSSA-N 436.515 4.851 0 50 IJAA COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2ccc(OC)cc2)c1 12157528 ICSCAILUDYNPHJ-ZRFOIIEFSA-N 446.547 4.746 0 50 IJAA Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3C(=O)CCc3cccs3)cc2)n1 12303320 NYWDLHBDANHAFS-JOCHJYFZSA-N 436.581 4.503 0 50 IJAA Cn1cccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)[nH]n1 12317550 DVJLOUZOFMYLQK-VWLOTQADSA-N 439.494 4.824 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)C3=CCCCC3)CC2)c(Cl)c1 12588142 PDVQUPLRLTYHAI-UHFFFAOYSA-N 430.976 4.883 0 50 IJAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(C(=O)OC)n2CC(C)C 14732131 KSNUDZYTXIACDV-QGZVFWFLSA-N 436.556 4.871 0 50 IJAA Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1 219358367 CMSUJGUHYXQSOK-UHFFFAOYSA-N 437.503 4.786 0 50 IJAA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245255835 LQKZKLFCIIATAJ-PRMJJDQESA-N 448.950 4.597 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H]([C@@H]4CCOC4)C3)c12 441566540 DRFZKONYEBQFIN-HZPDHXFCSA-N 445.441 4.716 0 50 IJAA NC(=O)c1ccccc1Oc1ccc(NC(=O)c2cccc3c4c([nH]c23)CCCC4)cn1 1875254640 CNHZQBHIHKOQTE-UHFFFAOYSA-N 426.476 4.585 0 50 IJAA Cc1ccn2cc(-c3nc(-c4ccc(N(C)C)c(F)c4)nn3[C@@H](C)c3ccncc3)nc2c1 1875348727 AAIMYRJPSFKRPO-KRWDZBQOSA-N 441.514 4.778 0 50 IJAA O=C(N[C@H]1CCCC[C@H]1n1cccn1)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325739209 NQGLXZXLBFKARF-PZJWPPBQSA-N 427.508 4.877 0 50 IJAA CC1=CC[C@@H](C(=O)O)[C@H](C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)C1 1137429 IHPUGLFJETVAQS-IAGOWNOFSA-N 446.425 4.953 0 50 IJAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(COC)s2)C1 11878815 FIOBRSLEGPLKNW-JOCHJYFZSA-N 435.973 4.576 0 50 IJAA Cc1c(CN2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cnn1C 12192603 IBMJYXBZXVUUNF-NRFANRHFSA-N 427.552 4.728 0 50 IJAA CC1(C)C[C@@](CCNC(=O)CCc2nnc(-c3ccsc3)o2)(c2ccccc2)CCO1 12194461 KDRPUPHLFRBQLV-DEOSSOPVSA-N 439.581 4.764 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(C(C)=O)s3)C2)cc1Cl 12763988 KOYHDHOKVNKUPV-OAHLLOKOSA-N 448.972 4.884 0 50 IJAA CO[C@@H](C(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1)c1ccccc1 14973382 ULPYOBNDGLAKMJ-FDDCHVKYSA-N 439.508 4.564 0 50 IJAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)CCc2nc3ccccc3s2)C1 14979518 OXVFMIOQVRREIK-VWLOTQADSA-N 436.577 4.644 0 50 IJAA COc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1 16247902 CBUQOFTVUASVPP-UHFFFAOYSA-N 432.589 4.787 0 50 IJAA CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]2C1 17987889 GJCSTILUVXXYAX-SJORKVTESA-N 428.410 4.803 0 50 IJAA O=C(Cc1cccs1)NC[C@@H]1Cc2c(F)ccc(-c3ccc(C(=O)C4CC4)cc3)c2O1 20599030 RMNCRLBXXBZTJF-SFHVURJKSA-N 435.520 4.809 0 50 IJAA Cc1nc(C)c(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)nc1C 55284947 PDFYETBLIMTRRY-HSZRJFAPSA-N 431.540 4.582 0 50 IJAA O=C(O)CC12CC(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2 2325880429 BVIJKCKLYWMEJH-UHFFFAOYSA-N 442.437 4.836 0 50 IJAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(C(=O)N[C@@H](C)CCc2ccccc2)nc1 657436 JZMYKFGESTWECY-SFTDATJTSA-N 429.564 4.584 0 50 IJAA O=C(NCc1cccnc1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865895 FDYAFRSSEFXQOM-AAEUAGOBSA-N 441.866 4.583 0 50 IJAA Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC[C@@H]3CCCO3)c2c1 1068304 WYQGMNWVNZQVKI-KRWDZBQOSA-N 425.326 4.882 0 50 IJAA CC(C)C(NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)C(C)C 1138321 PWMIVWJXPUDWCW-UHFFFAOYSA-N 437.005 4.717 0 50 IJAA O=C(Nc1ccc(F)cc1F)c1ccn(COc2ccc(Cl)cc2Br)n1 2794674 JQXGJPOGAKRESV-UHFFFAOYSA-N 442.647 4.866 0 50 IJAA CCOC(=O)c1c(N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)sc2c1CCC2 6599777 FUQFBSWAHNKNEH-MRXNPFEDSA-N 441.808 4.684 0 50 IJAA O=C(c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F)N1CCc2ccccc2C1 9435829 RHFRBUNEFCHCGM-PMACEKPBSA-N 444.432 4.881 0 50 IJAA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 9805307 VZMXGWUBWMEVOG-UHFFFAOYSA-N 448.585 4.547 0 50 IJAA O=C(CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1)N(C1CCCCC1)C1CCCCC1 10059015 HZOBBADEVYMOSQ-UHFFFAOYSA-N 441.597 4.729 0 50 IJAA COC(=O)c1cccc(C(=O)N2CCC[C@H](c3nc(C)ncc3-c3cccc(C)c3)C2)c1 11784379 WRWRDHABPMVCQH-QFIPXVFZSA-N 429.520 4.567 0 50 IJAA COc1ccccc1CN(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 14978319 DBBLDKCWMBZUHA-HHHXNRCGSA-N 434.624 4.556 0 50 IJAA C[C@@H](NC(=O)COc1ccc(-c2ncccn2)cc1CN(C)C)c1cccc2ccccc12 15068084 GVHRKFWIILISAR-LJQANCHMSA-N 440.547 4.615 0 50 IJAA COc1ccc(Cc2noc(CN3CCc4c([nH]c5ccccc45)[C@@H]3C(C)C)n2)cc1OC 15077627 BHLZXLNWXQGEAU-SANMLTNESA-N 446.551 4.914 0 50 IJAA CN(C(=O)c1ccc(COc2ccc(Br)cc2)o1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 170636592 ZMGGWKNGKORATN-UHOSZYNNSA-N 434.330 4.507 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](CCN(C)C)C3)c12 1303475304 BUYFTBZXINLLJI-HNNXBMFYSA-N 446.473 4.631 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2cccc(Cl)c2)c1C 629349 NVDBBAVEOUHCIR-UHFFFAOYSA-N 432.885 4.984 0 50 IJAA Cc1cccc(C)c1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1131888 PSXFNYJVQSIDEK-IBGZPJMESA-N 438.549 4.889 0 50 IJAA CCOC(=O)c1sc(NC(=O)/C=C/c2c(F)cccc2Cl)c(C(=O)OCC)c1C 1140198 YHGZQULKHWWNES-MDZDMXLPSA-N 439.892 4.854 0 50 IJAA CSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)Nc1ccc(Br)cc1-2 2882708 GSSZMNRVNHVZPZ-JCVNQNCUSA-N 427.327 4.867 0 50 IJAA COc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(C)c(Br)c3C)n2)c1 8592964 ANQXQEXBHLCMEN-UHFFFAOYSA-N 427.224 4.736 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc(F)ccc2F)CC1 11879991 OSDVTNJVOLDGTR-QHCPKHFHSA-N 442.550 4.807 0 50 IJAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)Cn1nccc1C)C2 12149827 QLNAAQLCQLUAAO-UHFFFAOYSA-N 447.560 4.893 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2c(C)n[nH]c2C)cc1F 12596535 LXAODMGGBSWQAE-UHFFFAOYSA-N 433.531 4.967 0 50 IJAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c3CO2)cc1 263618130 RJPKQZDPFPBBFV-QGZVFWFLSA-N 446.360 4.909 0 50 IJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N[C@@H]3CCOC4(CCSCC4)C3)c2c1 771468751 CFQWRPWWJDFWKW-LJQANCHMSA-N 433.577 4.780 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl 1173567 XHOJBIRXAPEOQW-UHFFFAOYSA-N 434.142 4.891 0 50 IJAA COc1cc(C(=O)Nc2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)cc(OC)c1OC 1210340 AAWIZIYYRJSEJD-UHFFFAOYSA-N 434.448 4.787 0 50 IJAA Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1C 10041672 XDZOESCLANRZKN-XMMPIXPASA-N 435.907 4.854 0 50 IJAA O=C(c1ccc2ccccc2n1)N(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 11874699 UBBKVHAOCAJQJA-QHCPKHFHSA-N 448.655 4.818 0 50 IJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2ccc(C)c(C)c2)CC3)cc1Cl 12158243 CSYHUFPAOHFFIX-LJQANCHMSA-N 426.944 4.846 0 50 IJAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NC2CCN(Cc3ccccn3)CC2)C1 19218428 RPAFOBCIEZOKOW-XMMPIXPASA-N 433.575 4.674 0 50 IJAA CN1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccc(Br)cc23)CC1 19642110 MRGBBAJOUYAQGB-UHFFFAOYSA-N 444.760 4.705 0 50 IJAA COc1ccc(OC)c([C@H]2NC(=O)NC3=Nc4ccccc4NC(c4ccccc4)=C32)c1 22171442 FXKMKRMBAGCSGL-HSZRJFAPSA-N 426.476 4.625 0 50 IJAA COc1ccc(OC)c(C2=NN(C(=O)c3cccs3)[C@@H](c3cccc(N(C)C)c3)C2)c1 242339401 ZHNMPQGHVNOWFE-OAQYLSRUSA-N 435.549 4.823 0 50 IJAA C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCC([C@H]5C(=O)Nc6ccccc65)CC4)cc3c2C1 1318164837 ANYPCEGVLYDUNA-IVCQMTBJSA-N 427.548 4.881 0 50 IJAA CCc1cccc(Oc2cc(-c3noc([C@H]4CCCN(c5cnccn5)C4)n3)ccn2)c1 1875260403 VUGVTGXHRGWBFD-IBGZPJMESA-N 428.496 4.660 0 50 IJAA Clc1ccc([C@H](CNc2nc[nH]c3ncnc2-3)N2CCc3sccc3C2)c(Cl)c1 1875334915 KBTOQCJCYRLPMJ-INIZCTEOSA-N 445.379 4.884 0 50 IJAA Cc1nn(CC(C)C)cc1S(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820263 KNTQKKDZJJDPEA-UHFFFAOYSA-N 430.401 4.598 0 50 IJAA O=C(O)[C@@H]1CS[C@H](c2ccncc2)N1C(=O)c1csc(-c2ccc(Cl)cc2)c1 2325823219 KLJGOFONSNYJKI-QFBILLFUSA-N 430.938 4.805 0 50 IJAA Cc1ccccc1C(=O)N/C(=C/c1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)O)cc1 1129719 RIQPKVKUYIPYIK-KGENOOAVSA-N 434.879 4.756 0 50 IJAA Cc1sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 2777186 GMKSXPJBBNBTPC-DLBZAZTESA-N 426.538 4.551 0 50 IJAA O=C(Cn1nc(C2CC2)cc1C(F)F)Nc1ccn(Cc2c(Cl)cccc2Cl)n1 2805268 AQHOIKUYGBRDKM-UHFFFAOYSA-N 440.281 4.888 0 50 IJAA CCCOc1c(Br)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OC 2844276 AZZXKDVXCFNXEL-YBEGLDIGSA-N 434.261 4.730 0 50 IJAA CC(C)(C)SCCNC(=O)Nc1ccc(NC(=O)NCCSC(C)(C)C)cc1 4974001 MEXCHCIDKBRPQA-UHFFFAOYSA-N 426.652 4.993 0 50 IJAA COc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCc2ccccc2)cc1 8606547 FIEALEDMLKAOHI-RUZDIDTESA-N 425.488 4.579 0 50 IJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc1 9972722 CHBSFJVFMYDDOV-LADGPHEKSA-N 445.588 4.952 0 50 IJAA CC(C)CN(C)[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 11784454 ODEMHBHTPCWQAL-KRWDZBQOSA-N 449.542 4.970 0 50 IJAA Cc1cc(C)n2nc(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccc(F)cc3)cc2n1 11997910 HDRSNUUOCPDEAR-VWLOTQADSA-N 439.494 4.754 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2cccc3cccnc23)CC1)c1cccc(F)c1 12315975 HJUNIWLIFLNFSQ-UHFFFAOYSA-N 429.499 4.660 0 50 IJAA Cc1c([C@@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cnn1C 20615934 ANBFFLLNFSVNIG-LLVKDONJSA-N 433.459 4.639 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)Nc2ccccc2)C1 239203458 SKHQUMWPLOVAFG-DJIMGWMZSA-N 438.549 4.731 0 50 IJAA COCCOc1c(Cl)cccc1NC(=O)N(C)[C@@H]1CCN(Cc2ccccc2)C[C@H]1C 242100049 WDXPUOQDUUUXML-XMSQKQJNSA-N 445.991 4.740 0 50 IJAA 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]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 256080228 QOLRLLFJMZLYQJ-BWSQWDIISA-N 430.629 4.973 0 50 IJAA O=C(Cc1c[nH]c2ccccc12)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 2325704420 ZHUXADPALZELQN-UHFFFAOYSA-N 438.453 4.626 0 50 IJAA COc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325729654 OWILNBFLXDLOPD-JCSUNJAGSA-N 436.439 4.605 0 50 IJAA CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 1003984 FPEKAUFARMKWJK-UHFFFAOYSA-N 438.549 4.653 0 50 IJAA O=C(OCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(c1ccccc1)c1ccccc1 1124517 FHKUEPCZJMSPTG-UHFFFAOYSA-N 449.572 4.737 0 50 IJAA O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1ccc(I)cc1 2840950 QTFWMMMXNHSOTM-UHFFFAOYSA-N 433.632 4.898 0 50 IJAA Cc1sc2nc(SCC(=O)c3ccc(F)cc3)n(Cc3ccco3)c(=O)c2c1C 2865616 JSYYSLFBYXQTFY-UHFFFAOYSA-N 428.510 4.830 0 50 IJAA COc1ccc2[nH]c(C(=O)N(C)C[C@@H]3CCCN(CCc4ccc(Cl)cc4)C3)cc2c1 11949444 FFBUDKUIFXCPSO-IBGZPJMESA-N 439.987 4.857 0 50 IJAA Cc1ccc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)s1 12314714 VDXQPISFSJSYKX-OAQYLSRUSA-N 430.589 4.729 0 50 IJAA Cc1ccc(Cn2ccc(NC(=O)c3cc(C4CC4)nc4c3c(C3CC3)nn4C)n2)cc1 13960969 HDWLQDVYFGLMBN-UHFFFAOYSA-N 426.524 4.529 0 50 IJAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1cncs1 14992459 CSIJKWMMVUPDTA-UHFFFAOYSA-N 447.560 4.964 0 50 IJAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)[C@H](Sc1ccccc1)c1ccccc1 16400298 RJRDCHHHGGLZNS-HSZRJFAPSA-N 432.545 4.631 0 50 IJAA COc1cccc(-n2c(CN(C)Cc3ccccc3OC)nnc2SCC(C)C)c1 64040347 JWGZJKMQECNJBQ-UHFFFAOYSA-N 426.586 4.665 0 50 IJAA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H]3CCCc4nc(O)ccc43)cccc2c1=O 881278127 QDGSTIWBARNZMD-OAQYLSRUSA-N 426.472 4.676 0 50 IJAA COC(=O)[C@](C)(NC(=O)c1cc(-c2ccccc2)nc2onc(C3CC3)c12)c1ccccc1 2325710629 OAGIWKUEGDCBNE-AREMUKBSSA-N 441.487 4.585 0 50 IJAA O=C(Nc1ccccc1)c1cc(Br)c(Br)c(Br)c1O 629103 WLYIIDKKPCXCLS-UHFFFAOYSA-N 449.924 4.932 0 50 IJAA Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)Nc1cccc(F)c1 797215 QPBPHAQBCWOHIS-UHFFFAOYSA-N 448.313 4.928 0 50 IJAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1 1115722 HZWBLWZIAVYCEI-UHFFFAOYSA-N 434.308 4.729 0 50 IJAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)NC2CCCC2)c1C 1165470 WYCQOURUZFGHLT-UHFFFAOYSA-N 448.972 4.740 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2sc3c(c2c1=O)CCCC3 2522461 TVEJCVHDVOFITR-UHFFFAOYSA-N 431.558 4.535 0 50 IJAA COCCNC(=O)c1ccc(OC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c(Cl)c1 11956565 UJTZYYSOLJOREV-FPOVZHCZSA-N 447.019 4.552 0 50 IJAA CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 12593298 HLCPQBZDHFCNLH-DEOSSOPVSA-N 447.556 4.840 0 50 IJAA Nc1c(C(=O)N2CCOCC2)sc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12 16399618 FCFBVHRQDSNMTJ-UHFFFAOYSA-N 441.862 4.690 0 50 IJAA COc1cccc(C2=NN(C(=O)c3ccccc3F)[C@@H](c3ccc4nccnc4c3)C2)c1 225783369 KHYCBQLUNPAWMG-XMMPIXPASA-N 426.451 4.769 0 50 IJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc([S@@](C)=O)cc1)OCCO3 475611892 JWZMXFNCMRACBQ-AZYRPFHASA-N 440.565 4.616 0 50 IJAA CC[C@@H](C)[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(Cc2ccccc2)CC1 1360040113 NVNYAKPGCWQTPQ-FQRUVTKNSA-N 443.591 4.861 0 50 IJAA Cc1cc([C@H](NC(=O)[C@@H]2CC(=O)N[C@H]3CCCC[C@@H]32)c2ccccc2Cl)ccc1F 1361265122 FDTLCWIYRXPIMQ-XKAWVMRWSA-N 428.935 4.688 0 50 IJAA Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCOCC2)cc1 1775975974 MZPHZTCMTPVUQR-VWLOTQADSA-N 441.531 4.607 0 50 IJAA C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)[C@H](C)C1CCCCC1 1875343271 VYSXRUWORMXLER-OALUTQOASA-N 434.646 4.975 0 50 IJAA COc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c2ccccc12 683350 ISDGFLJBCNHFAO-QHCPKHFHSA-N 444.516 4.866 0 50 IJAA O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 1049564 CDYRWBSYDKSVDA-SNVBAGLBSA-N 428.113 4.748 0 50 IJAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C 1171865 AYEQFSQCPGGJNE-UHFFFAOYSA-N 427.751 4.855 0 50 IJAA O[C@]1(c2ccc(OC(F)F)cc2)C[N+]2=C(CCCCC2)N1c1cccc(C(F)(F)F)c1 1744534 SXNDQAGYUGPGBT-NRFANRHFSA-N 441.420 4.957 0 50 IJAA CC(=O)c1ccc(NC(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1 2810686 XCVNJJIQSKZHAW-UHFFFAOYSA-N 441.468 4.552 0 50 IJAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccccc1Br 2844606 AAWKOCICHNBACY-UHFFFAOYSA-N 431.307 4.639 0 50 IJAA CCOc1cc(CNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl 2845922 LSEBIOJOUZJDNG-UHFFFAOYSA-N 449.172 4.816 0 50 IJAA COc1ccc(C)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2877364 IYWWVAKSTZENHF-UHFFFAOYSA-N 444.940 4.734 0 50 IJAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCC(CCc2ccccc2)CC1 11841848 AXOVOENKJVDISA-UHFFFAOYSA-N 426.923 4.604 0 50 IJAA COc1cccc(-c2nc(CN3CCN(c4cc(Cl)ccc4C)CC3)c(C)o2)c1OC 15063917 PVAFWVWGRXUOMB-UHFFFAOYSA-N 441.959 4.951 0 50 IJAA COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1C 20999697 JYWVDMAFMBYGGQ-OAQYLSRUSA-N 445.563 4.914 0 50 IJAA O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@H](c3ccccc3)[C@H]12 170623189 WZXSHYSANSVRRC-RRFJBIMHSA-N 446.347 4.713 0 50 IJAA O=C(NCCc1ccc2[nH]ccc2c1)c1oc2ccccc2c1CSc1ncccn1 442999797 IBOFLEFEZCYHQV-UHFFFAOYSA-N 428.517 4.969 0 50 IJAA COc1ccc(-n2c(CSc3nncn3-c3ccccc3OC)nc3ccccc32)cc1 490991018 WCAKAHRGPWKCMC-UHFFFAOYSA-N 443.532 4.916 0 50 IJAA CN(C)c1ccc(N(Cc2ccc[nH]2)C(=O)[C@H]2CCn3c(cnc3-c3ccccc3)C2)cc1 1875257707 ZWZYUFHTNZRNQE-NRFANRHFSA-N 439.563 4.740 0 50 IJAA C[C@@H](NC(=O)c1ccc(CN2CCc3ccccc32)cc1)c1cccc(N2CCOC2=O)c1 2325729078 CQVBLQIQMUTBGA-LJQANCHMSA-N 441.531 4.697 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)NCc2ccccc2)c1C 645788 BXWOPSDKYUUNFZ-UHFFFAOYSA-N 436.533 4.724 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1OC 881582 XPXKYDOEJYIEIP-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA COc1cc(NC(=O)[C@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)c(OC)cc1Cl 1126234 JMNMPJLBWRQTOE-QGZVFWFLSA-N 429.687 4.796 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1130638 NXJVNQZRRPECDZ-UHFFFAOYSA-N 446.931 4.930 0 50 IJAA CC(=O)Nc1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2)cc1 12379639 CVVITHSAMJZYDJ-AGPUXGRSSA-N 425.488 4.611 0 50 IJAA COc1ccc(-c2noc(CN(C(=O)c3cccc(Br)c3)C(C)C)n2)cc1 12382434 JRMVRERCWUNGJZ-UHFFFAOYSA-N 430.302 4.559 0 50 IJAA CCOc1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)ccc1OC 12431140 QCWWUZSLXVMEJG-DEOSSOPVSA-N 430.633 4.730 0 50 IJAA COc1ccc(-c2nc(CN3CCN(c4cccc(C)n4)CC3)c(C)o2)c2ccccc12 12593097 OHWZPXNKUAONTI-UHFFFAOYSA-N 428.536 4.837 0 50 IJAA Cc1cc(Br)ccc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 12649169 FHSGQKXPCKTPQN-LWYUSKRHSA-N 449.780 4.937 0 50 IJAA O=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Cl)cc1 13549972 OVZQQHTYDUPHLY-INIZCTEOSA-N 447.638 4.712 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)Cc2ccccc2F)C3)s1 15002118 FHXUOLMGCRAYLK-QGZVFWFLSA-N 427.472 4.558 0 50 IJAA Fc1ccc(-n2cc(CNCCc3cn4cccnc4n3)c(-c3ccccc3Cl)n2)cc1 19114265 QKQGXILARKVZQP-UHFFFAOYSA-N 446.917 4.707 0 50 IJAA O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cc(Cl)ccc1Cl)CCCC2 19633308 FKVQUFZNNIPCRI-UHFFFAOYSA-N 441.336 4.989 0 50 IJAA Cn1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)nc2ccccc21 19635593 PISKOADIHFLNJS-UHFFFAOYSA-N 442.426 4.616 0 50 IJAA COc1cccc(CNc2nc(C)c(-c3ccn(C[C@@H]4COc5ccccc5O4)n3)s2)c1 23337619 IYZYVLYGHRJCCK-LJQANCHMSA-N 448.548 4.776 0 50 IJAA CC[C@H]1CN(C(=O)Nc2cccc(C3SCCS3)c2)[C@H](CC)CN1CC(C)(C)O 252536452 IPFMQASEJXGUGJ-RBUKOAKNSA-N 437.675 4.643 0 50 IJAA C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@@H]3C[C@@H](OC=O)[C@]12C 253497568 JFAHDZYELPHHBK-BWSDVHPOSA-N 448.600 4.839 0 50 IJAA CCOc1ccc(OCC)c(NC(=S)NCc2ccc(-n3cnc4ccccc43)nc2)c1 1318206259 ZCRZPDZMHXYAHW-UHFFFAOYSA-N 447.564 4.705 0 50 IJAA O=C(NCc1cccnc1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865893 FDYAFRSSEFXQOM-WCQYABFASA-N 441.866 4.583 0 50 IJAA COC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc2ccccc12 1118639 KGNBMCOTZLEBIL-UHFFFAOYSA-N 429.472 4.566 0 50 IJAA CC(C)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccncc1 1143673 BDCMZJVPCSAJHK-UHFFFAOYSA-N 435.475 4.746 0 50 IJAA O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cccc2cccnc12 2256707 GOTXRAMMOJVODY-UHFFFAOYSA-N 431.275 4.686 0 50 IJAA COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)c1 2542259 NUBVZFVZMMLZCC-DNQXCXABSA-N 426.451 4.639 0 50 IJAA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(Cc2ccc(Sc3nncn3C)o2)C1 11818252 NJZLUDNURUEYRR-OAHLLOKOSA-N 430.961 4.616 0 50 IJAA C[C@H](CCc1ccc(O)cc1)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 11937977 MBODWYOUJMXXAM-HSZRJFAPSA-N 449.639 4.554 0 50 IJAA O=C(c1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1 12571393 OYSSNUWMMYLNMS-LJQANCHMSA-N 441.453 4.685 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1cccs1 14887159 OLCJOHUSVOEOQC-CYBMUJFWSA-N 429.567 4.771 0 50 IJAA COc1cc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)cc(OC)c1 15071860 VZRTTXLLMQBWSE-HXUWFJFHSA-N 438.597 4.504 0 50 IJAA N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2c(F)cccc2Cl)S1 16214211 NOMBISRSRHQTGP-CHHVJCJISA-N 441.709 4.959 0 50 IJAA Cc1ccc(CNC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CC[C@H](C)C3)cc1 19636785 TVOCJKRJVDSXRK-JKSUJKDBSA-N 442.581 4.551 0 50 IJAA Cc1oc(-c2ccccc2)nc1CC(=O)NC[C@H]1CCN(C)[C@H]1c1ccc(Cl)c(F)c1 230195741 DLUOLNUWOQNETR-JPYJTQIMSA-N 441.934 4.794 0 50 IJAA 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]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 257357878 QOLRLLFJMZLYQJ-BWMJPUMDSA-N 430.629 4.973 0 50 IJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1 263618747 VIDWFMHFZWPHPR-SFHVURJKSA-N 442.397 4.899 0 50 IJAA Cc1cc(Cl)ccc1N1C(=O)[C@H](Cc2c[nH]c3ccc(Br)cc23)N=C1O 328595420 UUYHXEKYIWWWGM-INIZCTEOSA-N 432.705 4.764 0 50 IJAA COc1ccc(-c2oc3c(c2CC(=O)NCCc2ccco2)c(=O)oc2ccccc23)cc1 2049513341 BYAVGHLVTMVXRD-UHFFFAOYSA-N 443.455 4.709 0 50 IJAA CSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1118278 KJBSNTAGHSKFDK-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2ccc(F)cc2)c1 1136051 AOQAMAAUUOLBJK-UHFFFAOYSA-N 449.301 4.641 0 50 IJAA Cc1cccc(NC(=S)N[C@H](NC(=O)CCc2ccccc2)C(Cl)(Cl)Cl)c1 3137261 YCCOXIALRITVQR-KRWDZBQOSA-N 444.815 4.727 0 50 IJAA Cc1cccc(N2CCN([C@H]3CCC(=O)N(Cc4ccccc4Cl)CC3)CC2)c1C 12243477 UGYNSDZAOJTNMA-QFIPXVFZSA-N 426.004 4.660 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1cnc(CN2CCCC2)s1 14969172 CYURLUQYYWVDCR-IBGZPJMESA-N 449.624 4.677 0 50 IJAA CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc1OCC 16361259 ROYSIXNUJYRONQ-FQEVSTJZSA-N 445.972 4.569 0 50 IJAA O=S(=O)(Nc1ccc(C(F)(F)F)nc1Br)c1ccccc1C(F)(F)F 170597349 FDPCSCKWICGDKU-UHFFFAOYSA-N 449.170 4.683 0 50 IJAA O=C(Oc1ccccc1-c1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 238997450 AHAFJNZAJBZWIA-LDTXMFMOSA-N 435.479 4.884 0 50 IJAA O=C(Oc1ccc(Cc2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 239231176 VBSHYQKXYIZILX-KPOMPZIKSA-N 449.506 4.808 0 50 IJAA CC1CCN(c2ccc(NC(=O)CCC(=O)N3Cc4cc(F)ccc4C[C@@H]3C)cc2)CC1 1875259754 IZJDPAIBTOYBBW-IBGZPJMESA-N 437.559 4.754 0 50 IJAA Cc1cc(C)c2nc(C3CC3)cc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2c1 1875303984 VPSHCPNIMCFLDS-UHFFFAOYSA-N 428.580 4.729 0 50 IJAA Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)NCc1ccco1 720967 QZJQMLYVHQBPPP-UHFFFAOYSA-N 434.805 4.900 0 50 IJAA COc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 724632 AYSJUCZQQLALDP-UHFFFAOYSA-N 435.530 4.804 0 50 IJAA COc1cccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc4c(C)cc(=O)oc4c3)n2)c1 935585 DJCYKUDEIDGMCB-CQSZACIVSA-N 436.489 4.640 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1158000 UISXENAYENIEAK-UHFFFAOYSA-N 447.771 4.686 0 50 IJAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CCC(=O)O)[C@@H]3c2ccc(OC)cc2)cc1 1506533 ZZVWZXKNRNMQJM-GQDIXHABSA-N 448.519 4.692 0 50 IJAA biogenic COc1ccccc1CCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O 8612872 VMFVPBDNTHCFSO-UHFFFAOYSA-N 433.504 4.765 0 50 IJAA O[C@@H](c1ccccn1)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 11662626 SIGFGBAKBXSJBR-AREMUKBSSA-N 440.547 4.590 0 50 IJAA CN(Cc1ccc(OCCNC(=O)c2cncs2)cc1)Cc1cccc2ccccc12 12244218 HABIPZWLWQSPKD-UHFFFAOYSA-N 431.561 4.737 0 50 IJAA CC[C@H](NCc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12)c1ccc(F)cc1 12317382 QULXSCUSIJKTQJ-QFIPXVFZSA-N 430.527 4.987 0 50 IJAA COCc1ccc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(OC)c4)cc3)C2)o1 12578528 BMLKHAXNBJFFTL-OAQYLSRUSA-N 434.536 4.952 0 50 IJAA O=C1N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1C1CCCC1 14994112 OIYSUUPWFSRSBK-MHZLTWQESA-N 449.570 4.514 0 50 IJAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 16269010 PMQJYQDVTOCYHR-ZDUSSCGKSA-N 448.894 4.769 0 50 IJAA Cc1ccc(-c2nnc(CCC(=O)NCC[C@H](O)c3ccc(Cl)c(Cl)c3)o2)cc1 225448494 HRCQPHRVXOMJPE-SFHVURJKSA-N 434.323 4.524 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 239338745 LDXGQGGKZYDBHG-LBTBCDHLSA-N 443.496 4.501 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 245242191 IQOKTAFFLKWFOP-LBTBCDHLSA-N 445.512 4.725 0 50 IJAA Cc1ccc([C@H](Cn2ccnc2)NC(=O)N[C@@H]2CCCc3cn(C4CCCC4)nc32)c(C)c1 461958881 NDWSLAMCWNCIDU-RPWUZVMVSA-N 446.599 4.930 0 50 IJAA COc1cccc(-c2nc(-c3c[nH]c4cc(OC)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526395 DVMBYPZDBBPUGM-UHFFFAOYSA-N 443.459 4.876 0 50 IJAA COc1cc(NC(=O)N2CCc3c(ccc(Cl)c3Cl)C2)ccc1N1CCOC1=O 1875252765 MSRHIKFPKNGTRX-UHFFFAOYSA-N 436.295 4.549 0 50 IJAA Cc1cc(-c2nnc(N(C)C3[C@@H]4CCC[C@@H]34)n2C[C@@H](C)CN2CCCC2)c2ccccc2n1 1875335221 WZYYDNSELPJNSB-VLCRHTCISA-N 444.627 4.768 0 50 IJAA O=C(c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCC1 865826 KQMIMACSJDBGQK-MWLCHTKSSA-N 449.296 4.603 0 50 IJAA Cc1ccc(N([C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1C 1062058 GMAIJBSKQWEBFV-ZDUSSCGKSA-N 448.894 4.769 0 50 IJAA CCOc1cc(C(=O)Nc2ccc(C)cc2)cc(I)c1OCC 1065463 YWDWWSKBYYZBPI-UHFFFAOYSA-N 425.266 4.649 0 50 IJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(I)cc1F 1069312 ZPDQEIIVTZNBDM-UHFFFAOYSA-N 440.039 4.755 0 50 IJAA COc1cccc([C@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC 1149182 ZTHCHULMLBPRSD-LJQANCHMSA-N 442.562 4.614 0 50 IJAA CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccccc1OC 1170389 IISNQAFYKFAFFS-UHFFFAOYSA-N 435.520 4.810 0 50 IJAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1 1207173 MFWIFTYTDILBPI-UHFFFAOYSA-N 448.466 4.924 0 50 IJAA COCc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)o1 12245914 NVMJKNFPKVMATD-XMMPIXPASA-N 436.596 4.656 0 50 IJAA Cc1cccc(CN2CCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)n1 12302159 BXVDDJJUPSQHSZ-UHFFFAOYSA-N 425.536 4.784 0 50 IJAA O=C(c1cc(COc2cccc3cccnc23)on1)N1CCC[C@@H](OCc2ccccc2)C1 14964345 ZVDJPFJKRVZLGB-OAQYLSRUSA-N 443.503 4.623 0 50 IJAA Cc1nn(C)c(Cl)c1CN1CCC(CCC(=O)Nc2ccc(F)c(Cl)c2)CC1 15063986 YLAJOVKQMILJEP-UHFFFAOYSA-N 427.351 4.805 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSC2CCCCC2)cc1 16401036 XQQIPTQUEAMZKT-UHFFFAOYSA-N 432.611 4.592 0 50 IJAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2cc(NC(C)=O)ccc2C)C3=O)cc1 22205202 PJPQVQWPRLSSAY-UHFFFAOYSA-N 443.459 4.505 0 50 IJAA O=C(Nc1ccc(N2CCCC2)c(F)c1)c1nc(Br)ccc1Br 170611083 GZMNONAQLDMPMX-UHFFFAOYSA-N 443.114 4.598 0 50 IJAA Cc1cccc(OCCCCC(=O)N[C@@H](CC(=O)O)c2ccc(Br)cc2)c1 237709508 CNENRXFMZNGIBK-IBGZPJMESA-N 434.330 4.639 0 50 IJAA CC(C)(CO)[C@H](NC(=O)Nc1ccc(N2CCSCC2)c(Cl)c1)c1cccs1 253425578 UXQMEXUEJJJMFV-GOSISDBHSA-N 440.034 4.836 0 50 IJAA O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccco2)C[C@H]1c1cccs1 328590609 GTZAPNSSIDYSKH-QFIPXVFZSA-N 433.577 4.974 0 50 IJAA CCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccc(Cl)cc1 409189233 NKJRDVSRZGKZGI-ODLFYWEKSA-N 445.928 4.962 0 50 IJAA Cc1nc(NC(=O)[C@@H]2CC(=O)N(c3nc4ccccc4s3)C2)cc(-c2ccccc2)c1C 1857711797 FMJGYTNVMYTHLU-GOSISDBHSA-N 442.544 4.967 0 50 IJAA COc1ccc2c(c1)[C@@H](NCc1ccc(OCCN3CCCCC3)c(Cl)c1)CCO2 1875261083 IVOOYBQSBGLHMC-QFIPXVFZSA-N 430.976 4.827 0 50 IJAA CCOc1ccc(CN(CC)C(=O)c2csc(Nc3ccc(OC)cc3)n2)cc1OC 2325738505 JHLANBCYMXXNLI-UHFFFAOYSA-N 441.553 4.965 0 50 IJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2cnc(-c3cccc(C)c3)cc12 633276 WBBGSLDJMRUJAW-UHFFFAOYSA-N 444.487 4.735 0 50 IJAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cccc(OC)c1 938650 LIIFQBIXDXQWQY-UHFFFAOYSA-N 441.505 4.870 0 50 IJAA COc1ccc(Oc2coc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)cc1 942769 ALVHNVKLPJPZSH-UHFFFAOYSA-N 432.428 4.716 0 50 IJAA biogenic Cc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)c(C)c1C 1072125 BJPYBSIYSNKABR-UHFFFAOYSA-N 435.387 4.685 0 50 IJAA COc1ccc(-c2csc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC 2845632 KILCOIPDOGETJR-UHFFFAOYSA-N 430.354 4.775 0 50 IJAA COc1ccc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)c(I)c1O 2882843 NFDBSFYCIWIRHQ-AWEZNQCLSA-N 445.256 4.633 0 50 IJAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 2886503 BBJKDGGBTPIEFK-UHFFFAOYSA-N 442.924 4.904 0 50 IJAA O=c1c2c3c(sc2ncn1CC1CCCCC1)C[C@H](NCCc1ccccc1F)CC3 12508890 VJVOSDWHUBGLJX-LJQANCHMSA-N 439.600 4.867 0 50 IJAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)cc(OC)c1 15077473 OQQZZTVBFIPUMC-QGZVFWFLSA-N 448.510 4.936 0 50 IJAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 17095450 KNOXIMFGFLWGSV-IRXDYDNUSA-N 427.522 4.896 0 50 IJAA CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2ccc(C)cc2)n1CC 19641564 SBBYEEOEOJYHRF-UHFFFAOYSA-N 444.582 4.551 0 50 IJAA CC(=O)Nc1ccc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)cc1 20472146 NODFZGJOKZYFKL-RUZDIDTESA-N 440.676 4.588 0 50 IJAA O=c1c(CNCCc2nc3ccccc3[nH]2)cc2ccc(F)cc2n1CCc1ccccc1 39360169 CMFFGLBCBMZAFD-UHFFFAOYSA-N 440.522 4.592 0 50 IJAA O=C(O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 39959781 DGFDLAYDYAXDTJ-KOSHJBKYSA-N 429.472 4.542 0 50 IJAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2cncn2)cn1 1875272811 ZHCIBSFDSOBNHR-UHFFFAOYSA-N 429.484 4.791 0 50 IJAA COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccccc1F 1121039 IDCPSMKVTMORGY-UHFFFAOYSA-N 435.373 4.562 0 50 IJAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccco1 1205192 GZZMASJIUURJNQ-UHFFFAOYSA-N 442.294 4.977 0 50 IJAA O=C(NCc1cc2ccccc2[nH]1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 2782188 FNGSWVOBFZOPBB-UHFFFAOYSA-N 441.438 4.888 0 50 IJAA COc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc(-c3ccccc3)c2C)cc1 4195851 ISTBFJSHBTUZEI-UHFFFAOYSA-N 438.505 4.788 0 50 IJAA COc1ccc(CCN2C(=O)O[C@@](C)(CC(C)(C)c3ccccc3)[C@@]2(C)O)cc1OC 4727309 SVSSBZAQWDRMDK-LOSJGSFVSA-N 427.541 4.534 0 50 IJAA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 6461683 TUXITTJAXFHJRU-XMMPIXPASA-N 444.487 4.729 0 50 IJAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)Cc1ccsc1 12451230 FIXZFKCEDQPGNH-UHFFFAOYSA-N 445.544 4.752 0 50 IJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3sccc3C)cnc2n1CCC(C)C 14538231 XFCDURLVYPAVQG-UHFFFAOYSA-N 428.558 4.809 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc(SC)c3)C2)c(OC)c1 14953201 HGLSOFARWCVSKR-IBGZPJMESA-N 442.625 4.734 0 50 IJAA CN1CCC(N2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)CC1 20293682 GQVZRROVNCUSAH-LJAQVGFWSA-N 442.603 4.841 0 50 IJAA CC(C)COc1ccc(CN(Cc2ccncc2)S(=O)(=O)c2cccc(F)c2)cc1 20783848 LOMFRQVZWCQWSX-UHFFFAOYSA-N 428.529 4.647 0 50 IJAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccc3ccccc23)CN1Cc1cccc(Cl)c1 32577685 SVKSPXNMGCQMMF-NOZRDPDXSA-N 435.999 4.751 0 50 IJAA Cc1cc(S(=O)(=O)N2CCC(c3nc([C@@H](C)c4ccccc4C)no3)CC2)ccc1F 238900506 JAKHOIQZHZPZFC-KRWDZBQOSA-N 443.544 4.546 0 50 IJAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@]23C)cc1 245242231 MVXQDENMQVYYIK-WRALFONMSA-N 448.906 4.790 0 50 IJAA CC(C)(C)[C@@H](NC(=O)COc1ccc(Br)cc1)c1nc(-c2ccccc2)no1 334162239 LGLCTUGGGOZUCW-SFHVURJKSA-N 444.329 4.782 0 50 IJAA COc1ccc2c(c1)CCC[C@H]2n1ccnc1-c1cc2ccccc2nc1N1CCOCC1 1857671695 XURYVYXUEQOHRW-RUZDIDTESA-N 440.547 4.869 0 50 IJAA C[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)[C@@H]1CCCCO1 1875257442 YZSVYRARHLPUCU-SZNDQCEHSA-N 440.341 4.747 0 50 IJAA OC[C@H](C1CC1)[C@H](N[C@@H](c1ccccc1)c1ccccc1I)C1CC1 1875344882 QAWWKELHLXBQFG-BAGYTPMASA-N 447.360 4.767 0 50 IJAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 837089 ARWSYFVGOOXPJO-LIKPIUCQSA-N 430.301 4.846 0 50 IJAA biogenic O=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c2ccccc2[nH]1 1075163 NQDCQGQUCCRLAM-UHFFFAOYSA-N 429.476 4.659 0 50 IJAA COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 1140467 MZNCLUOUKSDUOJ-AWNIVKPZSA-N 436.533 4.765 0 50 IJAA CCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 1171019 ZRDSQYPMLWJCAF-UHFFFAOYSA-N 449.503 4.530 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1C 1214870 LZCNYQJMAJRUAV-FQEVSTJZSA-N 436.577 4.761 0 50 IJAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 4109554 MOMPEJGUZPKVIC-LFYBBSHMSA-N 435.911 4.547 0 50 IJAA Cc1cccc(N2CCN([C@@H]3CCC(=O)N(Cc4ccccc4Cl)CC3)CC2)c1C 12243478 UGYNSDZAOJTNMA-JOCHJYFZSA-N 426.004 4.660 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2scnc2C)CC1 12318370 SKRGRZGFDRPYHR-UHFFFAOYSA-N 434.609 4.710 0 50 IJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2OCC)o1 25694846 JEGPTIBBYZHEQX-UHFFFAOYSA-N 439.508 4.706 0 50 IJAA O=C(c1c(F)cc(F)cc1F)C1CCN(C(=O)N[C@H]2CCCOc3ccccc32)CC1 170627042 NVEHHIYAOZWUTN-IBGZPJMESA-N 432.442 4.622 0 50 IJAA CCCOc1ccc(-c2nc(N3CCCN(C)CC3)c3oc(-c4ccccc4)nc3n2)cc1 238881728 BDOILCIEBYNMCD-UHFFFAOYSA-N 443.551 4.883 0 50 IJAA O=C(Nc1cc(CSCCOC(=O)[C@@H]2[C@H]3CCCC[C@H]32)ccn1)C1[C@@H]2CCCC[C@@H]12 252511006 CWTWWERCSQEVOB-DIGZUXTDSA-N 428.598 4.669 0 50 IJAA CCN1CCN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c2ccccc21 1318410420 RSKHDDZXLQCZIO-UHFFFAOYSA-N 433.512 4.622 0 50 IJAA COC(=O)c1ccc(CC(C)C)nc1NC[C@H]1CCCCN1C(=O)[C@H]1C[C@H]2[C@@H](C1)C2(C)C 1875337635 BVYCZHDZNWQWHO-IYERYRBDSA-N 441.616 4.542 0 50 IJAA O=C(NC[C@H](O)c1cc2ccccc2s1)Nc1cccc(-c2noc(C(F)(F)F)n2)c1 2325744377 NGOAXABTRAJTAJ-AWEZNQCLSA-N 448.426 4.825 0 50 IJAA CC(=O)N1Cc2ccc(NC(=O)c3cc(-c4cccs4)nc4onc(C5CC5)c34)cc2C1 2325745902 VUZYDSBVGHHUKG-UHFFFAOYSA-N 444.516 4.943 0 50 IJAA CCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc23)cc1 1126673 SLRJJYCIVPVVOW-UHFFFAOYSA-N 428.492 4.807 0 50 IJAA CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 1127536 WKIGMUDLDWPWOX-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccnc1 2367653 GSGGKMNRACVDOQ-UHFFFAOYSA-N 431.521 4.883 0 50 IJAA CCn1cc(NC(=O)c2ccc(COc3cc(C)c(Cl)cc3C(C)C)o2)c(C(N)=O)n1 2796245 DGMUNDFQMNVMBD-UHFFFAOYSA-N 444.919 4.511 0 50 IJAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2COc3ccccc3O2)cc1 2853968 FEHIKLABPBPUSR-QFIPXVFZSA-N 443.455 4.841 0 50 IJAA COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1 2861272 OGXMEMZDJUCOHS-UHFFFAOYSA-N 425.282 4.962 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)(Cc2ccc3ccccc3c2)N1 11910245 UNKLPYATDCLYLP-JIRGNYJKSA-N 430.592 4.848 0 50 IJAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(C)cc2C)CC1)c1ccccc1 12592041 JULVUJRQEODQED-VWLOTQADSA-N 432.568 4.663 0 50 IJAA O=C(COc1ccccc1Cl)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 12750794 MFEIDSQFTMSMTL-UHFFFAOYSA-N 441.877 4.581 0 50 IJAA c1cnc(-n2cccc2CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)nc1 15075144 CNSCZJZSQVQGGX-DEOSSOPVSA-N 444.627 4.709 0 50 IJAA O=C(NCCSc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 16447771 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Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1204285 REFZTFRLALARBK-UHFFFAOYSA-N 444.940 4.845 0 50 IJAA CCOc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nnc2-c2cccnc2)cc1 2508645 ZNJWLQUWMBBKCK-UHFFFAOYSA-N 432.505 4.719 0 50 IJAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1[C@H](C)Oc1ccccc1 2841917 VRLJIZVEWQYBAY-HNNXBMFYSA-N 428.583 4.891 0 50 IJAA COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC 8590484 USSUSGKRFOTQER-UHFFFAOYSA-N 439.855 4.821 0 50 IJAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C3CC3)n[nH]2)cc1 11663924 ZZKQYZLNVNCBIQ-VWLOTQADSA-N 426.520 4.955 0 50 IJAA O=C1CC[C@@H]2CN(Cc3ccc(F)c(F)c3)CC[C@@H]2N1Cc1ccc(C(F)(F)F)cc1 12155834 QAJNOFXCFWDKRA-UTKZUKDTSA-N 438.440 4.997 0 50 IJAA C[C@@H](NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)c1ccc(Cl)cc1 15070392 SLJOQLZILPXZQG-MRXNPFEDSA-N 426.944 4.611 0 50 IJAA CCOc1ccc2nc(SCC(=O)N(c3c(C)cccc3CC)[C@H](C)COC)[nH]c2c1 17123715 FSRPHDFKHHVNEB-QGZVFWFLSA-N 441.597 4.993 0 50 IJAA CN(C)c1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(Cl)cc3)C2)c1 252493586 NDKJBGUFHZBNHI-HSZRJFAPSA-N 439.968 4.946 0 50 IJAA O=C(NCCCO[C@H]1CCCc2ccccc21)c1ccc(-c2noc(C(F)F)n2)cc1 253418711 WZJIXGHTGLGWKT-IBGZPJMESA-N 427.451 4.888 0 50 IJAA CC1(C)CN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)[C@H]1c1ccccc1 919826411 GMCCCECUDNNGTN-QFIPXVFZSA-N 429.545 4.735 0 50 IJAA COc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)o2)cc1 639477 BZAVZLIIWUDIOW-UHFFFAOYSA-N 425.293 4.939 0 50 IJAA O=C(Nc1ccccc1C(=O)NCCOc1ccccc1)c1cc(F)c(F)cc1Cl 2171026 LXXVMDVGTPEQJH-UHFFFAOYSA-N 430.838 4.679 0 50 IJAA CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cccc(I)c1 2827747 SDKZDUMFQMXXLI-LBPRGKRZSA-N 438.334 4.932 0 50 IJAA CN(c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2880660 SWIVZGNFPVNLQH-UHFFFAOYSA-N 436.867 4.696 0 50 IJAA Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 8454376 PYNJLWRXJQEMHX-DLBZAZTESA-N 428.554 4.775 0 50 IJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)CCc2ccccn2)C1 11844172 KJNZBJQUURRMSY-OAQYLSRUSA-N 431.511 4.698 0 50 IJAA COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1 12417831 VXOXGPFEEOEBQR-UHFFFAOYSA-N 445.544 4.796 0 50 IJAA Cc1cc(C)n(-c2ccc(F)cc2CN2CCC[C@](CO)(CCOc3ccccc3)C2)n1 12836653 GHJZGXWWGMVXHB-SANMLTNESA-N 437.559 4.672 0 50 IJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1O 13124640 XSBUPAOSOFKVFX-UHFFFAOYSA-N 437.550 4.525 0 50 IJAA Cc1cccc2nc(CN(C)C(=O)c3cc(COc4cccc(C(F)(F)F)c4)on3)[nH]c12 19741010 OVRNMQFWNWBLTA-UHFFFAOYSA-N 444.413 4.729 0 50 IJAA CN(Cc1nc2ccccc2[nH]1)C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 20149263 BPJLCOUSJPZBDA-IBGZPJMESA-N 430.518 4.968 0 50 IJAA CCOc1ccccc1N1CCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 55056209 YONCXMVGCRLLGN-UHFFFAOYSA-N 442.774 4.806 0 50 IJAA COc1cc(CNc2ccc(C(N)=O)cc2)cc(Br)c1OCc1ccccc1 170686045 WDICBRXBSLVFTE-UHFFFAOYSA-N 441.325 4.748 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C(=O)NC2CC2)C1 239135347 LCPISKHTZASENC-FHLIZLRMSA-N 444.597 4.541 0 50 IJAA CC(C)[C@@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 390832749 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CCN(Cc1c[nH]nc1-c1ccccc1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 12301865 AOTDXGUYZPPCSX-HSZRJFAPSA-N 432.612 4.862 0 50 IJAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)CCc2ccc3c(c2)OCO3)cc1 12701643 XRJMEOJEVJIKGD-NRFANRHFSA-N 431.536 4.672 0 50 IJAA CCCN1CCCN(C(=O)c2oc3ccccc3c2CSc2nc(C)cs2)CC1=O 170607660 MXKOYQIUOFKXJT-UHFFFAOYSA-N 443.594 4.575 0 50 IJAA Cc1cnn([C@H]2CCCN(c3nnc(CC(C)(C)C)n3CCC[C@H]3CCCCO3)C2)c1 1492620437 FRBJUWOGLMFCSR-LEWJYISDSA-N 428.625 4.562 0 50 IJAA CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)c12 1772492532 ZKCDTJXRMLAZMA-QGZVFWFLSA-N 431.529 4.899 0 50 IJAA O=S(=O)(Nc1ccccc1[C@H](O)C(F)(F)F)c1cnc(-c2ccc(Cl)cc2)s1 2325879973 OCJBFUQSUJHUPF-HNNXBMFYSA-N 448.875 4.860 0 50 IJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2cnc(-c3ccc(C)cc3)cc12 633242 IWCZBQCRQODBEM-UHFFFAOYSA-N 444.487 4.735 0 50 IJAA CCOc1cccc(C(=O)Nc2scc(-c3ccc(OC)c(OC)c3)c2C(=O)OC)c1 647365 BJISBLPTWCWYRU-UHFFFAOYSA-N 441.505 4.870 0 50 IJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4OC)ccc3o2)cc1 669820 MCPODZPOZFBESF-UHFFFAOYSA-N 433.489 4.639 0 50 IJAA O=C(c1ccccc1)[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 1006714 LCRRTWPSNJMRPX-QHCPKHFHSA-N 426.501 4.844 0 50 IJAA CC(=O)n1nc(NCc2c(F)cccc2Cl)nc1NCc1c(F)cccc1Cl 1070471 WPIJCIBKIMSYMI-UHFFFAOYSA-N 426.254 4.747 0 50 IJAA COC(=O)c1ccc(CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1169140 WHJMWNHKPMOPSR-UHFFFAOYSA-N 429.925 4.831 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2ccccc2OC)c1C 2767180 XRZLANQKUYTZDY-UHFFFAOYSA-N 438.505 4.746 0 50 IJAA Cc1c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)sc2ncnc(NC3CCCC3)c12 12217373 QRXNWOQGFAMGAP-MRXNPFEDSA-N 435.475 4.783 0 50 IJAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3c[nH]nc3-c3ccc(F)cc3)C2)cc1 12301929 MOEVWGGROVNUOW-OAQYLSRUSA-N 436.575 4.611 0 50 IJAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1 14979005 OAOMVOCIYWSGAP-HSZRJFAPSA-N 440.543 4.656 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(N)=O)C1 19645153 FZRVAJWJYAEIRV-PVAVHDDUSA-N 446.613 4.774 0 50 IJAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN([C@H]2CCCC(C)(C)C2)CC1 20351950 VRTPILYVJFJNPZ-UKILVPOCSA-N 436.644 4.784 0 50 IJAA COc1cc(Br)c(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)cc1OC 584904418 RIZMQLCYQXOBMY-SIKLNZKXSA-N 437.422 4.695 0 50 IJAA C[C@@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@@H](O)c1c(F)cccc1F 2325747313 GLQFWPCVYLRULN-PFMOTFPLSA-N 428.410 4.543 0 50 IJAA CCc1nc(-c2nc[nH]n2)sc1C(=O)O[C@@H](c1ccc(Br)cc1)C1CCC1 2325853696 ZKWIISREIRCACM-OAHLLOKOSA-N 447.358 4.951 0 50 IJAA Cc1cc(Oc2cc3oc(=O)cc(C)c3cc2Cl)n2nc(C)c(Br)c2n1 2325869661 XKWVCBOUTVOVDS-UHFFFAOYSA-N 434.677 4.969 0 50 IJAA CCc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccncc2)cc1 663965 NWWCVBBLNQEPGT-UHFFFAOYSA-N 445.548 4.631 0 50 IJAA COc1cc(C(=O)Nc2ccc3c(c2)nc(C)n3Cc2ccccc2)cc(OC)c1OC 789746 HEDKKPPSDKMCDZ-UHFFFAOYSA-N 431.492 4.671 0 50 IJAA COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1OC 1120109 CGYHVYRFQXKSIE-UHFFFAOYSA-N 438.871 4.509 0 50 IJAA Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(C)c2c1 1128273 XYOLDPLAWLAICD-UHFFFAOYSA-N 439.493 4.708 0 50 IJAA CCO[P@](=O)(/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1 2461376 XNZWRPASZQULOA-QQDPKFMQSA-N 435.416 4.510 0 50 IJAA COc1ccc(-n2c(CNC(=O)c3cccc(-c4cccc(F)c4)c3)nnc2SC)cc1 12132354 PYOPBLSBVVBXEH-UHFFFAOYSA-N 448.523 4.734 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cnn(C(C)C)c3)C2=C1O 888090429 YGHMJTJCNQDBAV-JOCHJYFZSA-N 431.540 4.924 0 50 IJAA COC(=O)[C@H]1Cc2ccc(S(=O)(=O)N[C@@H](c3ccc(C(C)(C)C)cc3)C(C)C)cc2C1 1875343348 YHKHNCWEWBQJMR-NZQKXSOJSA-N 443.609 4.548 0 50 IJAA CC(C)(C)OC(=O)N1C[C@H](CN=c2ccc(C(F)(F)C(F)(F)F)c[nH]2)[C@H]2CCCC[C@H]21 1875352018 QEKNQPDMYFYNJT-NUEKZKHPSA-N 449.464 4.995 0 50 IJAA Cc1cccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 985183 FYCUEJKWVXAIAE-UHFFFAOYSA-N 445.588 4.543 0 50 IJAA COc1ccc(CCNC(=O)[C@@H]2CC2(c2cccc(C)c2)c2cccc(C)c2)cc1OC 1186855 YAIWXNHRDYHHPJ-DEOSSOPVSA-N 429.560 4.986 0 50 IJAA Cc1ccc(-c2nc(NC(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1 9329503 BAWQJSIFMPSIGJ-FQEVSTJZSA-N 433.533 4.686 0 50 IJAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC[C@@H](CN2CCOCC2)C1 11709598 DENXAPPIZZNKCH-QFIPXVFZSA-N 447.579 4.987 0 50 IJAA CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 16161764 HZAGAQPBOWGRLV-UHFFFAOYSA-N 428.941 4.736 0 50 IJAA COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)c1 19227168 WOYLHCUDKKWPCF-XTXLJPNXSA-N 434.511 4.877 0 50 IJAA CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(C(F)(F)F)c1 55073856 NISDSWLFAQXBKN-MOPGFXCFSA-N 426.479 4.668 0 50 IJAA Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)n2)cc1 65363238 VYEIFZWMNLUCNC-UHFFFAOYSA-N 430.556 4.808 0 50 IJAA Cc1ccc(SCc2cccc(C(=O)N3C[C@@H](C(N)=O)Cc4ccccc43)c2)c(C)c1 484367428 IVDOAEIEMVPQGY-QFIPXVFZSA-N 430.573 4.900 0 50 IJAA Cc1ccc(N(C)C(=O)[C@H]2CCCN(C(=O)c3ccc(Br)cc3C)C2)cc1 742611884 FJGIMXLNQPUSDZ-KRWDZBQOSA-N 429.358 4.581 0 50 IJAA Cc1sc2nc(-c3cccnc3)nc(NCc3cc(Br)c[nH]c3=N)c2c1C 1875258741 OIWSHUYKNSGCQA-UHFFFAOYSA-N 441.358 4.552 0 50 IJAA CCCCOc1ccc2cc(C(=O)N3CSC[C@H]3C(=O)Nc3cccc(F)c3)[nH]c2c1 2325826792 MWAUDMWKUDFJBZ-NRFANRHFSA-N 441.528 4.640 0 50 IJAA CCCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C)cc2C)c2cc(Br)ccc21 1075834 ZLZXUMCYATTZBC-QFIPXVFZSA-N 430.342 4.592 0 50 IJAA Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1 2835331 FQNNXHXRXHZDAA-UHFFFAOYSA-N 437.750 4.629 0 50 IJAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccc2F)N1Cc1ccc2c(c1)OCO2 2861931 RXFWNBJQOYXXCF-QFIPXVFZSA-N 447.393 4.545 0 50 IJAA CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 3872931 YOSHYTLCDANDAN-UHFFFAOYSA-N 428.540 4.777 0 50 IJAA biogenic,fda COc1ccc(-c2ncc(CN(C)C[C@H]3CCCN(CCc4ccc(F)cc4)C3)cn2)cc1 11661824 POUFIBXGLVZLBS-JOCHJYFZSA-N 448.586 4.678 0 50 IJAA Cc1c([C@@H](C)NC(=O)c2ccc(OC3CCN(CC(C)(C)C)CC3)c(Cl)c2)cnn1C 12386270 CZHLQZUWYAIJDK-MRXNPFEDSA-N 447.023 4.762 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1ccsc1 15068071 YSTHWLUAKLLDSY-CYBMUJFWSA-N 429.567 4.771 0 50 IJAA O=C(CSCc1ccc(Br)cc1)N1CCN(c2cccc(Cl)c2)CC1 16398913 MYIWAAZEHUCRDS-UHFFFAOYSA-N 439.806 4.685 0 50 IJAA Cc1cccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)c1 17194662 GVHZVVDWIOCWPI-UHFFFAOYSA-N 438.534 4.811 0 50 IJAA CCn1ncc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)c1C 20602159 UKWBQYMXCWDUOW-UHFFFAOYSA-N 425.598 4.768 0 50 IJAA CCN1c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)ccc2C(=O)N2CCCCC[C@H]21 169766135 VJJHFUVEQPWVQO-NRFANRHFSA-N 427.932 4.783 0 50 IJAA CCN1c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc2C(=O)N2CCCC[C@H]21 169766679 KGMHLTSTRUGRCX-IBGZPJMESA-N 433.430 4.630 0 50 IJAA Cc1cc(C(=O)Nc2ccc(OC3CCCC3)c(Cl)c2)n2nc(C(F)(F)F)nc2n1 170596609 LMRYTPNJWATWPJ-UHFFFAOYSA-N 439.825 4.679 0 50 IJAA Cc1c(C(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)oc2ccc(Br)cc12 334161815 FWUQSOJFKXIMRL-UHFFFAOYSA-N 444.253 4.752 0 50 IJAA O=C(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)c1ccccc1-c1ccc(C(F)(F)F)cc1 428012978 GYBVQUZAOUPQMP-KKSRINNISA-N 439.477 4.611 0 50 IJAA Fc1ccc2c(c1)OC[C@@H](c1nc(-c3cccc(Cn4cnc5ccccc54)c3)no1)C2 904492013 COFVJLRUWZGBNP-IBGZPJMESA-N 426.451 4.992 0 50 IJAA C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 1857525330 STPSRYKELIQVSH-DZJVYQOPSA-N 432.645 4.909 0 50 IJAA Cc1cc(C)n2nc(C)c(C(=O)Nc3nc(C4CC4)c(Cc4ccccc4F)s3)c2n1 1875252937 HKUCZXJRQGYZKE-UHFFFAOYSA-N 435.528 4.971 0 50 IJAA OCCn1ncc2c(N[C@@H](Cc3ccc(Cl)cc3Cl)c3ccc(F)cc3)ncnc21 1875256687 UDNLISXHMIIQQO-IBGZPJMESA-N 446.313 4.660 0 50 IJAA Cc1ccn2cc(-c3nc(-c4ccc(N(C)C)c(F)c4)nn3[C@H](C)c3ccncc3)nc2c1 1875348728 AAIMYRJPSFKRPO-QGZVFWFLSA-N 441.514 4.778 0 50 IJAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@H]2c2ccc(OCC)cc2)cc1 720748 NDXGAVFCTCHOCE-DNQXCXABSA-N 431.488 4.798 0 50 IJAA CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 1002435 KXJWTQKSXUBXFN-IAGOWNOFSA-N 428.579 4.740 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccccc3)ccc2Cl)c(C)c1 1110812 QVCVIDDOJSCYHS-UHFFFAOYSA-N 442.968 4.730 0 50 IJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1 1135459 AQDFPGOWLDZBQT-UHFFFAOYSA-N 434.315 4.547 0 50 IJAA O=S(=O)(O)c1cc(-n2nc3ccc4ccccc4c3n2)ccc1/C=C/c1ccccc1 1849825 NERFNEXXWTXEMR-ZHACJKMWSA-N 427.485 4.991 0 50 IJAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1 2695478 XUELKORVLQLLAA-GOSISDBHSA-N 426.538 4.947 0 50 IJAA O=C(c1cccc(-c2ccc(F)cc2)c1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2cccnc2)C1 11786780 VBPCHGOMYWONNY-NOZRDPDXSA-N 443.522 4.541 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@H]2CCOC(C)(C)C2)CC1 11958559 JPPDKQAYZGOUNY-QFIPXVFZSA-N 430.633 4.597 0 50 IJAA Cc1ccc(-c2cccc(CN3CCC[C@@H](CCC(=O)N(C)C4CCN(C)CC4)C3)c2)o1 12227433 ZTPGGXOQWWSIAW-QFIPXVFZSA-N 437.628 4.800 0 50 IJAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 13030082 XAUIXWCNZPPPRM-LSDHHAIUSA-N 433.913 4.851 0 50 IJAA O=C(/C=C\c1ccc(OC(F)F)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 13959868 NBEXSIZGMACGKW-YWEYNIOJSA-N 441.305 4.952 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2cccc(F)c2F)CC1)c1ccccc1Cl 15061996 JJVOJVKKGDFCBI-UHFFFAOYSA-N 430.886 4.904 0 50 IJAA Cc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1C 55529230 PJKDGOQGLIOLBT-UHFFFAOYSA-N 429.564 4.643 0 50 IJAA CC(C)(C)OC(=O)NCc1cc(NC(=O)[C@H]2CSCCS2)cc(C(F)(F)F)c1 225629210 MCTYGLBXCBYIAK-CQSZACIVSA-N 436.521 4.517 0 50 IJAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)OC)[C@H]2NC(=S)N1c1ccc(C(C)C)cc1 245258170 MGQXDGSNJIXDRX-SKPFHBQLSA-N 440.565 4.542 0 50 IJAA CCCC[C@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(OC)cc1 248151284 HDWMZLOXEHLERX-IDCRYQTOSA-N 430.633 4.696 0 50 IJAA biogenic Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)CC1CCCCC1)C2 299765390 ANGOOXTWMUUHSG-MDZDMXLPSA-N 437.609 4.636 0 50 IJAA Cc1c(I)cccc1C(=O)N1CCCC[C@H]1Cc1ccc(O)cc1 1457067116 JAPBZMSYHOEYNX-INIZCTEOSA-N 435.305 4.543 0 50 IJAA C[C@H](NC(=O)N[C@H]1C[C@@H]1Cc1ccc(C(F)(F)F)cc1)c1cccc(N2CCOC2=O)c1 2325739486 DIMAVURGPFLBJR-VHFSOBRXSA-N 447.457 4.653 0 50 IJAA CC(C)c1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)cc2)cc1 653405 CZNSKCQIFSPDNZ-JOCHJYFZSA-N 438.421 4.810 0 50 IJAA COc1ccc(-c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1 677351 RXVKSEMDKPDNGF-UHFFFAOYSA-N 442.515 4.900 0 50 IJAA biogenic COc1cccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)c1 756385 AXGCFYSGHOMHNV-UHFFFAOYSA-N 429.567 4.737 0 50 IJAA O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccc(I)c1 936144 XTXWNKSEGLLHQH-UHFFFAOYSA-N 439.256 4.858 0 50 IJAA Cc1cccc(C)c1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1131885 PSXFNYJVQSIDEK-LJQANCHMSA-N 438.549 4.889 0 50 IJAA Cc1cccc(C)c1NC(=S)NC(=O)c1cc(I)ccc1Cl 1179591 DSKCIPRSDMCHPC-UHFFFAOYSA-N 444.725 4.688 0 50 IJAA CCN(CC)CCN(C(=O)CCOc1ccccc1)c1nc2c(F)cc(F)cc2s1 9151880 DLLRQHVXCCUQBV-UHFFFAOYSA-N 433.524 4.718 0 50 IJAA CC[C@@H]1CCCCN1Cc1ccc2c(NC(=O)c3ccco3)c(C(=O)OC)sc2n1 11913361 SSUQYQIQAQRDSR-OAHLLOKOSA-N 427.526 4.693 0 50 IJAA COc1cc(Cl)c(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2cccc(F)c2)cc1OC 11966596 KGEQNODNFHLEEG-GOSISDBHSA-N 432.923 4.737 0 50 IJAA O=C1CC[C@](CCC(=O)N2CCCC[C@H]2c2cccnc2)(Cc2cccc3ccccc23)N1 12099729 IOLNHGJUTJMMLZ-LSYYVWMOSA-N 441.575 4.960 0 50 IJAA COCc1ccc(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)s1 12572078 WFDLAEZMUSQFBO-UHFFFAOYSA-N 444.641 4.914 0 50 IJAA COc1cc(OC)c(OC)cc1CN1CCC[C@@H](C(=O)c2cccc(OC(C)C)c2)C1 12582165 OHONSTAIOAERGI-LJQANCHMSA-N 427.541 4.595 0 50 IJAA COc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c(OC)c1C 12582177 OMGOFUNUEXVBAN-HMHJJOSWSA-N 440.971 4.604 0 50 IJAA O[C@@]1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 13642910 LYDAENUMVOYUOD-QGZVFWFLSA-N 442.319 4.621 0 50 IJAA COc1cccc(-c2cc(CC3(O)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)on2)c1 14971286 VJEVBFQVGQXZHM-UHFFFAOYSA-N 446.469 4.939 0 50 IJAA Cc1c(C)c(CONC(=O)c2ccccc2)c(C)c(C)c1CONC(=O)c1ccccc1 22781615 IOEXAAIDTOOJMJ-UHFFFAOYSA-N 432.520 4.643 0 50 IJAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2cccc(Cl)c2Cl)CC1 231425871 PGIRALYCMNCZRJ-UHFFFAOYSA-N 440.179 4.811 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1cccc(Cl)c1 239159707 MQPCKZSOBXSWJZ-MGBSGCIJSA-N 445.924 4.625 0 50 IJAA O=C1C[C@@H](c2ccc3nccnc3c2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263588098 PBLGLUPCAIVVOC-KRWDZBQOSA-N 438.414 4.983 0 50 IJAA CCN(CC)CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccncc4[nH]3)cc2)cc1 1463331840 CVYVZYHTQAXSRS-UHFFFAOYSA-N 429.524 4.598 0 50 IJAA CN1C[C@@H](CNC(=O)c2ccccc2-c2ccc(Cn3ccnc3)cc2)Cc2ccccc21 1875265143 NULXZRZEOROALO-JOCHJYFZSA-N 436.559 4.637 0 50 IJAA C[C@@H]1NC(=O)O[C@@]12CCN(C(=O)Nc1ccc(Oc3ccccc3)cc1C(F)(F)F)C2 1875361927 IMSCVXJUXBWYFH-RNODOKPDSA-N 435.402 4.602 0 50 IJAA COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)c1 635860 XDEVMUFJFXTOJO-ZEQRLZLVSA-N 426.451 4.639 0 50 IJAA COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)c1 635863 XDEVMUFJFXTOJO-BJKOFHAPSA-N 426.451 4.639 0 50 IJAA Cc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 797722 LZHWOVUDRNDMLU-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CC(C)COC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 942580 MOZJRSVHOHNSIA-UHFFFAOYSA-N 447.281 4.926 0 50 IJAA biogenic Nn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)c(Cl)c1 2184095 MAXZPUJWJYWDPK-UHFFFAOYSA-N 444.347 4.850 0 50 IJAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 2666980 WLUYALUNHHDNBR-INIZCTEOSA-N 432.804 4.985 0 50 IJAA COc1cccc(NC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c1 3672720 JATLGFCACVJPSM-UHFFFAOYSA-N 430.942 4.851 0 50 IJAA COC(=O)c1ccccc1NC(=O)COc1ccc2oc(-c3ccc(C)cc3)cc(=O)c2c1 8717781 GWRRVTZKJSCKEU-UHFFFAOYSA-N 443.455 4.573 0 50 IJAA CN(Cc1ccoc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 11912355 QHBKWDGJYSLWOE-UHFFFAOYSA-N 425.945 4.833 0 50 IJAA N=c1n(Cc2ccccc2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl 20064446 KZAVXUAAYVFCBN-SFHVURJKSA-N 442.346 4.717 0 50 IJAA Cc1cc(C)n(Cc2cccc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)c2)n1 20617731 FJFMWXYJDSJOEP-UHFFFAOYSA-N 430.508 4.984 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@H]2C1 101888915 HFHOXXCKQXYOKK-XYPHTWIQSA-N 442.309 4.594 0 50 IJAA COc1ccc(-c2noc(CC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)n2)cc1 169754771 CSVZZRBDFMIFJP-UHFFFAOYSA-N 429.879 4.633 0 50 IJAA C/C=C(\C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@H](OC(=O)C(C)=C(C)C)[C@H]21 229955654 AVECJVSAHPKONZ-GOVQVVMBSA-N 442.552 4.751 0 50 IJAA FC(F)(F)c1ccc2sc(N3CCOC[C@H]3c3ncnn3Cc3ccccc3)nc2c1 253419280 GJYCYMMCYABYRG-KRWDZBQOSA-N 445.470 4.533 0 50 IJAA O=C(Nc1ccccn1)c1cccc(NC(=O)c2cc3sc(N4CCCC4)nc3s2)c1 475474518 XBYYPDBGKCFSHI-UHFFFAOYSA-N 449.561 4.858 0 50 IJAA CC(C)c1cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)on1 1857705651 PGUOSASTZLFUGE-NRFANRHFSA-N 425.573 4.510 0 50 IJAA C[C@@H]1CC[C@@H](NC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)[C@@H](C)N1 2325850317 URXAWBPLIDJWPQ-PJIJBLCYSA-N 434.462 4.608 0 50 IJAA CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4cccc(F)c4c3Cl)sc2c1 1055133 CSXAQMRZRLVZNL-UHFFFAOYSA-N 440.930 4.959 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1 1065666 LSOHJJMBUWNBFH-UHFFFAOYSA-N 449.894 4.894 0 50 IJAA COc1cc(CNC(=O)c2ccc(COc3ccccc3Cl)cc2)cc(OC)c1OC 1143221 XLIUTITZOISOFE-UHFFFAOYSA-N 441.911 4.875 0 50 IJAA CCOc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)cc1 2819394 SCXXOMIXPOVDLZ-HXUWFJFHSA-N 437.517 4.626 0 50 IJAA CCc1ccccc1NC(=O)C1CCN(C(=O)N2C[C@@H](C)Oc3ccc(Cl)cc32)CC1 8588432 CSUAVPACSYKJNH-MRXNPFEDSA-N 441.959 4.960 0 50 IJAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1cc(C)cc(C)c1)CC2 11872140 LLZATGQFOLTDQC-FTJBHMTQSA-N 444.575 4.930 0 50 IJAA O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2ccc([C@@H]3CCCCO3)o2)CC1 12302283 MHBRFHLZHOMHJG-QHCPKHFHSA-N 434.540 4.762 0 50 IJAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCCO4)c2)OCCN(C(=O)C2CC2)C3)s1 14989589 SQJRXLFCFHXKGE-FQEVSTJZSA-N 427.566 4.802 0 50 IJAA CCn1c(COc2cc(C)ccc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 19645490 OMLCJJALQLOUMC-UHFFFAOYSA-N 446.960 4.578 0 50 IJAA CCc1c(C)sc(NC(=O)[C@@H](CC)n2nc(C(F)(F)F)c3c2CCC3)c1C(=O)OC 20607576 AGKSCUIWNAVFPF-CYBMUJFWSA-N 443.491 4.699 0 50 IJAA COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 139001343 UEOIPQHQHZSPQF-KUDNYVPYSA-N 433.913 4.541 0 50 IJAA CC(C)(C)OC(=O)c1c(NC(=O)c2ccncc2Br)sc2c1CCCC2 170617620 KKPFNKBHHVIOMO-UHFFFAOYSA-N 437.359 4.992 0 50 IJAA Cc1nc(CN(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)[C@H](C)c2ccc(Cl)cc2)oc1C 230106995 PFUJMBXTPUXLHG-ZPMCFJSWSA-N 445.991 4.678 0 50 IJAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nnn2c1CO[C@H](c1ccc(F)cc1)C2 263618143 RLIKTEJRWAEBKT-INIZCTEOSA-N 440.784 4.613 0 50 IJAA O=C([C@H]1CCCN(Cc2ccco2)C1)N(CCc1ccc(Cl)cc1)Cc1cccnc1 825539328 OITWYBUMCNAKNE-QFIPXVFZSA-N 437.971 4.812 0 50 IJAA Cc1cc(-c2nc(CCn3cc(Cl)cn3)n(C34CC(C3)C4)n2)ccc1Br 1875347713 DEKJJMQTWUTZBC-UHFFFAOYSA-N 432.753 4.618 0 50 IJAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 676836 GMVUFCRPUOFGDO-IBGZPJMESA-N 444.597 4.638 0 50 IJAA O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 1049563 CDYRWBSYDKSVDA-JTQLQIEISA-N 428.113 4.748 0 50 IJAA COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(F)cc2)cc1OC 2871340 IBRVBWDBZMPJKN-QFIPXVFZSA-N 431.419 4.699 0 50 IJAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CCC(=O)O)[C@@H]3c2ccc(OC)cc2)cc1 4256388 ZZVWZXKNRNMQJM-GHZINGAMSA-N 448.519 4.692 0 50 IJAA biogenic Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(-c3ccccc3)sc2n1 11024092 BIBRTXYGPDSHRK-UHFFFAOYSA-N 444.560 4.718 0 50 IJAA O=C(c1n[nH]c2ccccc12)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 11662288 DMGQLIWOWYMIKX-OAQYLSRUSA-N 431.584 4.645 0 50 IJAA CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2cc3ccccc3o2)CC1)c1ccccc1 15071407 QXDMHJDPIKKWSW-VWLOTQADSA-N 444.535 4.793 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc4ccccc4o3)C2)c(OC)c1 15071787 ZSPKKZSAECAZDP-LJQANCHMSA-N 436.552 4.759 0 50 IJAA Clc1ccc(N2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)nc1 15078032 XWFFUVMXLNNLJD-UHFFFAOYSA-N 445.954 4.620 0 50 IJAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1 16193241 GBKNCVRBNDKRMQ-UHFFFAOYSA-N 438.281 4.978 0 50 IJAA Cc1nc2ncccn2c1C(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 19792962 CJFRADDAXLJWPI-FQEVSTJZSA-N 440.503 4.565 0 50 IJAA COc1ccc([C@@H]2CCCN2CC(=O)N2CC[C@@H](C)Sc3ccccc32)cc1OC 229694523 YAJBWTDBXLOXGX-MJGOQNOKSA-N 426.582 4.758 0 50 IJAA COC(=O)c1cccc(CN2CCC[C@H]2c2ncc(-c3ccccc3C(F)(F)F)[nH]2)n1 1875265380 ZVNFTZJQAJCJDD-IBGZPJMESA-N 430.430 4.614 0 50 IJAA C=CC(=O)Nc1ccc(O)c(C(=O)NCCc2c(C)[nH]c3c(Cl)ccc(Cl)c23)c1 2325888974 FAUVUTZRUMYXMG-UHFFFAOYSA-N 432.307 4.586 0 50 IJAA COc1ccc(NC2=C[C@H](c3ccc(OC)c(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1 662769 WJZOKOUQLAGZTP-HSZRJFAPSA-N 446.503 4.805 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 1067935 PEZVDUHFMOGEAN-MJGOQNOKSA-N 443.429 4.590 0 50 IJAA CCCc1ncc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)cn1 11772642 QBYCMNRCLOTCHL-UHFFFAOYSA-N 444.579 4.955 0 50 IJAA COc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cc1C 12303889 SXWPJZVYZIDLIO-UHFFFAOYSA-N 446.595 4.999 0 50 IJAA Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)C2(c3ccc(Cl)cc3)CC2)n1C 12471203 YXWSXDGPJZSAQF-MRXNPFEDSA-N 441.000 4.978 0 50 IJAA CCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14733844 DNPPREMAGFCNTG-JYFHCDHNSA-N 434.624 4.651 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)N2CCCCC2)C1 17099169 ATARNKJXUIIIPC-HNNXBMFYSA-N 434.602 4.719 0 50 IJAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCCC2 17102358 UFKXNMGMODBKNI-CVEARBPZSA-N 438.549 4.793 0 50 IJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(F)cc1 19630041 PHVANSAHCJCCGH-UHFFFAOYSA-N 439.541 4.958 0 50 IJAA COC(=O)c1cccc(O[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 19799975 RAGYJRLZIDVCLZ-INIZCTEOSA-N 437.106 4.632 0 50 IJAA CCCOc1ccc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c2ccccc12 231429045 ZCGGYRSZRACVCF-UHFFFAOYSA-N 438.593 4.756 0 50 IJAA COc1ccccc1[C@H]1CC(c2cccc(Cl)c2)=NN1S(=O)(=O)c1ccccc1 253428854 RKGFAOWUASNMIQ-OAQYLSRUSA-N 426.925 4.889 0 50 IJAA COCC(=O)N1CCCc2ccc(NC(=O)Cc3sc(C)nc3-c3ccc(C)cc3)cc21 1439778178 UESIKUPIKVKTLM-UHFFFAOYSA-N 449.576 4.534 0 50 IJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4C[C@@H](C)[C@@H](C(C)=O)[C@@]4(C)C[C@@H](OC(C)=O)[C@H]32)C1 1772492836 MUKWHGGWGASXHY-SRLLKOIESA-N 432.601 4.954 0 50 IJAA COc1ccc(-c2cc(NC(=O)Cc3ccc(NC(=O)CC(C)(C)C)cc3)ncn2)cc1 1875356922 RZYXFVAMENJRBC-UHFFFAOYSA-N 432.524 4.708 0 50 IJAA NC(=O)c1ccc(-c2nc(COC(=O)C(F)(F)c3cccc4ccccc34)cs2)cc1 2325852273 YFRQAINTBKNGGQ-UHFFFAOYSA-N 438.455 4.897 0 50 IJAA Cc1ccc(C)c(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1 654178 ZPVZHOSHJXSSLO-QHCPKHFHSA-N 445.416 4.939 0 50 IJAA CC(C)(C)NC(=O)c1cc(NC(=O)Cc2ccccc2)cc(NC(=O)Cc2ccccc2)c1 1216930 JMJBZYHZNOGDIS-UHFFFAOYSA-N 443.547 4.577 0 50 IJAA Cc1ccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1C 2819010 CKNJWXHCIYFVJV-HSZRJFAPSA-N 433.479 4.922 0 50 IJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCOc1ccc(Cl)cc1Cl 2862643 NHLRALXOKRDSDR-UHFFFAOYSA-N 442.295 4.595 0 50 IJAA Cc1nc(N2CCC(C(=O)N(C)Cc3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12 11881043 SFMGMCSTSUGHRP-UHFFFAOYSA-N 442.485 4.832 0 50 IJAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCC2=O)cc1 12005120 INSFDNWOTRHRQS-AREMUKBSSA-N 447.604 4.767 0 50 IJAA CSc1ccccc1C(=O)N1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 12050610 BBSJQZHPBOZSJC-INIZCTEOSA-N 432.536 4.636 0 50 IJAA CC1(C)[C@H]2CC=C(CN3CCC(Oc4ccc(C(=O)NCc5ccccn5)cc4)CC3)[C@@H]1C2 12203905 BIPRYEIMXSWOMJ-NVQXNPDNSA-N 445.607 4.847 0 50 IJAA COCc1ccc(C(=O)N(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)o1 12305619 WKCCNZNDEBUOGR-UHFFFAOYSA-N 447.579 4.684 0 50 IJAA COc1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 14166448 LVOLCKZKEIAEQK-UHFFFAOYSA-N 438.549 4.653 0 50 IJAA CCc1cccc(NC(=O)C(=O)Nc2cc(-c3cc(Br)ccc3Cl)[nH]n2)c1 225686293 URYHZFQUHYEGHM-UHFFFAOYSA-N 447.720 4.632 0 50 IJAA O=C(Cc1csc(N2CCCC2=O)n1)O[C@H]1CCCCc2c(Br)cccc21 240786090 IAEJCHHJAFPBNE-KRWDZBQOSA-N 449.370 4.586 0 50 IJAA O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@@H](c3c(F)cccc3F)C2)cc1 469680325 LWIKDWSQPOWNBE-HXUWFJFHSA-N 449.501 4.959 0 50 IJAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCC[C@@H](c2ccccc2)C1 489657752 AWUFSMCWBNYCQP-QFZWGZQFSA-N 431.580 4.694 0 50 IJAA O=C(Cn1c(=O)sc2cccc(Cl)c21)O[C@@H](C(=O)c1ccccc1)c1ccccc1 632909 NCQUUCIFPSPXIO-JOCHJYFZSA-N 437.904 4.884 0 50 IJAA COc1cc(-c2cc(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)n2)ccc1O 636664 UYZUQZXJDAQCEF-UHFFFAOYSA-N 444.512 4.589 0 50 IJAA O=C(/C=C/c1ccccc1Cl)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1 671382 ISGGSUWJVRGGBG-DCIPZJNNSA-N 429.347 4.781 0 50 IJAA CCOc1ccc(OCc2cccc(-c3nnc(S)n3CCCN(CC)CC)c2)cc1 2793768 SOTNZPGEDLBETB-UHFFFAOYSA-N 440.613 4.943 0 50 IJAA CC1CCN(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)CC1 9235196 ANOIXWDMVYRYQX-UHFFFAOYSA-N 441.000 4.862 0 50 IJAA CCOc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3OC)CC2)cc1 11878802 BDOUINXVPXUZEK-UHFFFAOYSA-N 449.555 4.772 0 50 IJAA CC(C)N1CCc2nc3sc(C(=O)Nc4ccc(C(F)(F)F)cc4)c(N)c3cc2C1 12401585 AKJOVEBCPJJVKE-UHFFFAOYSA-N 434.487 4.916 0 50 IJAA CCOc1ccc([C@H](C)NC(=O)c2ccccc2I)cc1OCC 13669042 VIMHFXPYGMUWKG-ZDUSSCGKSA-N 439.293 4.580 0 50 IJAA FC(F)(F)C1(NC2(C(Cl)(Cl)Cl)Oc3ccccc3O2)Oc2ccccc2O1 20168744 PKCFLMVSGZIILT-UHFFFAOYSA-N 442.604 4.759 0 50 IJAA Cn1nc(C(=O)Nc2ccc(F)c(Cl)c2)cc1C(=O)Nc1ccc(F)c(Cl)c1 20616659 UTHRZNFUCXXDPL-UHFFFAOYSA-N 425.222 4.510 0 50 IJAA CN1c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C(=O)N2CCCCC[C@@H]21 169766164 NATPBPBPWJMHNA-LJQANCHMSA-N 433.430 4.630 0 50 IJAA C[C@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@@H]2CCOC2)CCC12CCOCC2 461704183 QMNZLVCWVGBVQB-UXHICEINSA-N 432.568 4.530 0 50 IJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cccc2c1COC2=O)OCCO3 808904255 SGRWTFKNHQKHDO-HNNXBMFYSA-N 434.492 4.549 0 50 IJAA Cc1ncsc1-c1nc2ccccc2n1CC(=O)NC[C@@H]1[C@H]2CCc3ccccc3[C@@H]21 1875263958 JNEVBCUCSCIWPD-PWHSHALESA-N 428.561 4.560 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cccc(C)c1 687341 HIQXCYCETWGSAK-UHFFFAOYSA-N 449.349 4.906 0 50 IJAA COc1ccc(NC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1 1100450 YNFANZKFGYWVAN-UHFFFAOYSA-N 430.942 4.851 0 50 IJAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3ccc(OC)c(OC)c3Cl)C2)cc1 11839056 ZWVDSOUOUWTXLT-FQEVSTJZSA-N 447.019 4.752 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2occc2C)O3)c1 11880432 AXHASMBMAZFYKN-QGZVFWFLSA-N 427.884 4.659 0 50 IJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN([C@@H](C)Cc2ccc(O)c(OC)c2)CC1 12001003 IBJZINQIECJBKW-SFHVURJKSA-N 445.987 4.873 0 50 IJAA COc1ccc(-c2cn3c(C(=O)N4CCC[C@@H]4c4nccs4)csc3n2)cc1F 12307397 ZIZGUMQRVNBQTO-OAHLLOKOSA-N 428.514 4.644 0 50 IJAA CC(=O)Nc1cccc(-c2nc(CNC(=O)CCCc3ccc(Cl)cc3)c(C)o2)c1 14951152 UGIGZRUVOWGJIV-UHFFFAOYSA-N 425.916 4.901 0 50 IJAA O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)N1 16156114 KUDWUXOLJBBFCR-MKMNVTDBSA-N 442.096 4.515 0 50 IJAA CCCn1ncc(CN(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)c1C 20513381 LDVSCPRIYRVWGN-XMMPIXPASA-N 429.697 4.544 0 50 IJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccc(Cl)cc1 55152931 VQLGIMFDMDZPNB-QPPBQGQZSA-N 448.950 4.553 0 50 IJAA CN([C@H](c1ccccc1)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1 1474808775 GJPAYXLCRPIZHI-HXUWFJFHSA-N 434.330 4.998 0 50 IJAA Fc1ccc(F)c(Cn2nc(CC3CCC3)nc2-c2cncc3nc(C(F)(F)F)[nH]c23)c1 1875348618 WYVAULNIMWVKOK-UHFFFAOYSA-N 448.399 4.904 0 50 IJAA C=CC(=O)NCc1ccc(C(=O)N(CC)[C@@H](c2cccnc2)c2ccc3c(c2)CCC3)cc1 1875365155 TVGPVMGHKCJGRF-HHHXNRCGSA-N 439.559 4.624 0 50 IJAA O=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)c1ccc2c(c1)CCCS2(=O)=O 2325820442 WJBCJUWQICSPSS-UHFFFAOYSA-N 438.376 4.609 0 50 IJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2)NC(=S)N1 799820 SOJFQNLCWTYHOU-INIZCTEOSA-N 436.762 4.534 0 50 IJAA C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 1075680 MKTLOOILSRYCEN-AWEZNQCLSA-N 448.903 4.577 0 50 IJAA Cc1ccc(-c2csc3nnc(SCC(=O)c4ccc5c(c4)OCCO5)n23)cc1C 1123040 XIMOUVYPWORPIX-UHFFFAOYSA-N 437.546 4.821 0 50 IJAA Cc1ccccc1Cn1ccc(NC(=O)[C@@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)n1 1126255 MQBRGSGWBCNKRG-IBGZPJMESA-N 429.307 4.678 0 50 IJAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1 1174009 ORVYCTFIGRTZDT-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 1206565 AYDBGVNSPFBJEO-UHFFFAOYSA-N 429.925 4.831 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)cc1 2870681 XZRAPRHDIBCXOT-UHFFFAOYSA-N 446.638 4.900 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2ccc3nonc3c2)C1 15080461 LQSRGWPIIYFKAO-OAHLLOKOSA-N 428.920 4.516 0 50 IJAA O=C(O)c1cccc2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c[nH]c12 19313163 RLEQWCPSRFQKGF-UHFFFAOYSA-N 425.532 4.773 0 50 IJAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)O2 253399871 DIZLUWINSPFELH-GOSISDBHSA-N 426.424 4.908 0 50 IJAA biogenic Cc1nccn1CC[C@H]1CCCCN1C(=O)c1cc(-c2cccnc2)nc2ccccc12 952964100 BAQOSYWDHTWCMZ-OAQYLSRUSA-N 425.536 4.887 0 50 IJAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(Br)o1 1176155 GFCJNNLLXYILLX-UHFFFAOYSA-N 431.677 4.990 0 50 IJAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 4262052 MGHMWKZOLAAOTD-DEOSSOPVSA-N 426.472 4.702 0 50 IJAA biogenic O=C(N[C@H](C(=O)Nc1nccs1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 9909542 FAEAIEYQOBAISR-IYZRDUGGSA-N 429.973 4.750 0 50 IJAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)/C=C/c1cccnc1 11665284 GYYAELPKULAGNJ-BQYQJAHWSA-N 431.502 4.527 0 50 IJAA COC(=O)c1sc2nc(CN3CCC[C@@H](C)C3)ccc2c1NC(=O)c1cccs1 11786750 ZPRSONQCEZFZED-CYBMUJFWSA-N 429.567 4.629 0 50 IJAA Cc1cccc(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)n1 11937052 BTDDSOMVESJFRU-UHFFFAOYSA-N 427.976 4.713 0 50 IJAA Cc1nc(CCNC(=O)CCc2nnc(Cc3ccc(-c4ccccc4)cc3)o2)sc1C 12593742 LDBRHCREAVSRHI-UHFFFAOYSA-N 446.576 4.692 0 50 IJAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)ccc1F 20255615 MUJAWZCGENEQDV-QHCPKHFHSA-N 434.540 4.975 0 50 IJAA C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCC([C@@H]5C(=O)Nc6ccccc65)CC4)cc3c2C1 1318164836 ANYPCEGVLYDUNA-CPJLOUKISA-N 427.548 4.881 0 50 IJAA CC(C)[C@H](NCc1c(Br)cccc1Br)c1nc(C2CC2)no1 1875342476 TZHGQCODYZMZTB-AWEZNQCLSA-N 429.156 4.959 0 50 IJAA COc1ccc2c(C)c(C(=O)N3CCC4(CC3)OCCc3ccsc34)oc2c1OC 2356162076 WLIFQEYLESHEIJ-UHFFFAOYSA-N 427.522 4.524 0 50 IJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)NC(=S)N1 799819 SOJFQNLCWTYHOU-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA COc1ccc(NC(=O)c2ccccc2NC(=O)Cc2ccc(Br)cc2)cc1 1056920 WLUFDSLHEYXDLM-UHFFFAOYSA-N 439.309 4.891 0 50 IJAA biogenic C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C=CN(S(C)(=O)=O)C=C[C@@H]12 1711589 PERYMQRKZWVYHA-JPRHTOOBSA-N 431.557 4.741 0 50 IJAA CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2851914 LFLHNTDQBORWCL-UHFFFAOYSA-N 438.549 4.739 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)cc1C 2884231 QHSBRELHZDJISV-UHFFFAOYSA-N 442.968 4.996 0 50 IJAA COc1ccc(CCC(=O)N2CCC(n3c(-c4ccccn4)nc4ccccc43)CC2)cc1 11784834 PFWIMVGYFHPVTP-UHFFFAOYSA-N 440.547 4.903 0 50 IJAA Cc1nnc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)CCc3cccs3)c2)s1 12198327 KMNTZNTUXRGKNX-IBGZPJMESA-N 440.594 4.527 0 50 IJAA CC(=O)c1ccccc1C(=O)N1CCC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 12203574 IICLLAQAKLKDBJ-NRFANRHFSA-N 440.543 4.838 0 50 IJAA O=C(/C=C/c1ccccc1Cl)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 12217544 UBNNWHLVOPXJIX-GLCJEOIMSA-N 436.943 4.813 0 50 IJAA Cc1nc(CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)cs1 12596130 FJXHSXAHEWJTAP-UHFFFAOYSA-N 432.549 4.724 0 50 IJAA COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC1CCN(C(C)C)CC1 12755286 XAYKWBSJRWYVQN-UHFFFAOYSA-N 426.601 4.645 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)cc3C)cc2)cc1 13936389 CFCKFXUHHDZJRS-UHFFFAOYSA-N 441.578 4.922 0 50 IJAA O=C(c1ccccc1Br)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F 16183079 VTDVVXNYHDUXPD-MRXNPFEDSA-N 447.638 4.604 0 50 IJAA CC1(C)O[C@H]2[C@@H](O)C=C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1 136158510 HZWCKFPVWSCREB-NXCFDTQHSA-N 428.528 4.816 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(C)nc(-c4cccnc4)n3)cc2)cc1 301127940 RJDSAFRODXPEAG-UHFFFAOYSA-N 432.505 4.749 0 50 IJAA O=C1c2ccccc2C(=O)N1c1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 638597 LQBCPPMSPMBHRI-UHFFFAOYSA-N 444.446 4.955 0 50 IJAA C[C@@H]1CC[C@@H](C)N(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)C1 999534 BCKUTQGKCPYHSO-ZIAGYGMSSA-N 428.458 4.774 0 50 IJAA O=c1c2c3c(sc2ncn1CCc1cccc(Cl)c1)C[C@H](NC1CCCC1)CC3 14996561 JZILUUQTMIGHCY-GOSISDBHSA-N 428.001 4.744 0 50 IJAA Cc1ccc2cc(CNCCc3nc4ccccc4[nH]3)c(=O)n(CCc3ccccc3)c2c1 15002550 KPRVLUXKFPUSPM-UHFFFAOYSA-N 436.559 4.761 0 50 IJAA COc1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)cc1Cl 16115655 PRPHQJIHHGIHDT-ULBZPVTCSA-N 445.902 4.754 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C(=O)N2CCCCC2)C1 19645178 JMGXPSICSAALHX-IKGGRYGDSA-N 446.613 4.719 0 50 IJAA O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 19889750 QTTFLXAPTDHDQN-UHFFFAOYSA-N 442.968 4.639 0 50 IJAA CN(C)c1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1 225849478 BFCNHQPHAZFAOQ-HSZRJFAPSA-N 439.968 4.946 0 50 IJAA Cc1ccc(C[C@H](C)NC(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c(C)c1 1875256735 OPXTZPKXDIZVNL-FQEVSTJZSA-N 436.577 4.606 0 50 IJAA CN1C(=O)C[C@H](C(=O)N2Cc3ccccc3C3(CC3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 1875347753 XAAPHCPJXSRRID-KKSFZXQISA-N 429.347 4.587 0 50 IJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)c(C)c1 675250 HWINAOKDVGDUDF-UHFFFAOYSA-N 444.940 4.775 0 50 IJAA COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)c(OC)c1 997928 BJVDWKLWOHVEIJ-UHFFFAOYSA-N 428.444 4.900 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)cc1 1061585 FPQOVWZKNLXAOV-UHFFFAOYSA-N 440.952 4.648 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 1092962 QEOSHMVYQJDVCF-AYQSDIEASA-N 443.502 4.980 0 50 IJAA biogenic O=c1c2ccccc2nc(SCc2ccccc2Cl)n1CCn1cc(Cl)cn1 2733618 JKDZTXGBIDWGSJ-UHFFFAOYSA-N 431.348 4.892 0 50 IJAA Cc1cccc(C(=O)N2CCC(CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)c1 12454544 GMHCMFPXXIPADP-UHFFFAOYSA-N 432.486 4.963 0 50 IJAA Cc1ccc2nc(N3CCC(C(=O)NCc4ccccc4C(F)(F)F)CC3)nc(C)c2c1 14993145 GSYQWTFTQNGPMO-UHFFFAOYSA-N 442.485 4.798 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 19643461 VLUXATSUMZEPKC-GNNGFNCTSA-N 445.512 4.725 0 50 IJAA CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN[C@@H](CC)c1cccs1 19795216 PQDIZYBNECSZGZ-HNNXBMFYSA-N 426.567 4.961 0 50 IJAA CCn1ncc(CNC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c1C 20606886 CFDYEEWKYWIEQW-UHFFFAOYSA-N 433.459 4.561 0 50 IJAA Cc1cc(=NC(=O)NCc2ccc(-n3ccc(C4CC4)n3)cc2)[nH]n1-c1ccc(Cl)cc1 1875353225 NFBZXZONOURZCH-UHFFFAOYSA-N 446.942 4.641 0 50 IJAA O=C(NC[C@H]1OCCc2ccccc21)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325728439 QNDISNRYYWIRJS-JOCHJYFZSA-N 425.488 4.811 0 50 IJAA Cc1ccc(O)c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)c1 673981 UEJMYYPUMYVQFN-KBXCAEBGSA-N 434.393 4.949 0 50 IJAA Cc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1Cl 839730 UYXLGINLRHLIBM-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA O=C(c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCC1 865824 KQMIMACSJDBGQK-KOLCDFICSA-N 449.296 4.603 0 50 IJAA Cc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1-c1nnc2c3ccccc3c(C)nn12 1114688 IBXGGVKWKQBXFU-UHFFFAOYSA-N 449.580 4.515 0 50 IJAA CC1(C)Cc2c(sc3nc4n(-c5ccccc5)c(-c5ccccc5)nn4c(=O)c23)CO1 1201059 ZVQCDYYEABWZJY-UHFFFAOYSA-N 428.517 4.613 0 50 IJAA Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)c3cccs3)c2)c2ccccc2c1=O 2236440 JIADTXPRAQGVRZ-UHFFFAOYSA-N 444.560 4.905 0 50 IJAA CCCSc1nnc(NC(=O)c2sc3nc4c(cc3c2N)C[C@H](CC)CC4)s1 9088350 GFOFDXBLNCCJNZ-SNVBAGLBSA-N 433.628 4.999 0 50 IJAA CCn1nc(C)c(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1C 12040576 AVRJQRASGDKGTI-VWLOTQADSA-N 448.655 4.750 0 50 IJAA COC[C@H]1CCCN(C2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)C1 12190597 DPIYIJNNVZNFTE-QFIPXVFZSA-N 435.612 4.883 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2sccc2C)CC1 12612760 ZMVBGOLXYIYUTE-QHCPKHFHSA-N 426.626 4.898 0 50 IJAA O=C(Nc1ccc(OC(F)(F)F)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 12649284 SNVVPEWWNUKLSW-NFAYLAGKSA-N 440.853 4.764 0 50 IJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1 15945302 GZMYLFGQGJSTDD-OWCMYSEVSA-N 440.499 4.673 0 50 IJAA CCN1CCN(C(=O)c2cc(-c3cccc(C)c3)nc3ccc(Br)cc23)CC1 17101983 MMPUWQRCSKZSRX-UHFFFAOYSA-N 438.369 4.750 0 50 IJAA CCN(Cc1nc2ccccc2n1CC)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 19300718 FXDABLPJVQIRHV-QHCPKHFHSA-N 434.628 4.841 0 50 IJAA CN(Cc1cccn1-c1nccs1)C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1 20211707 NCZBVBRBLDZVJF-FQEVSTJZSA-N 429.033 4.974 0 50 IJAA COc1cc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)ccc1O 253407393 JVOQXGBNVYPGTM-GOSISDBHSA-N 428.440 4.924 0 50 IJAA biogenic COC(=O)[C@@H](NC(=O)c1c(Cl)cccc1OCC1CC1)c1cccc(C(F)(F)F)c1 1462592005 WFRDFIWWRHJDAV-SFHVURJKSA-N 441.833 4.792 0 50 IJAA Cc1noc(C)c1-c1ccc(C(=O)N2[C@H](C(=O)O)CS[C@@H]2c2ccccc2Cl)cc1 1772768844 RZAMDGBOOPJHJQ-GHTZIAJQSA-N 442.924 4.953 0 50 IJAA C[C@@H]1c2ccsc2CCN1CC(=O)Nc1ccc(Br)cc1Br 2325721764 VYVRJQRKHDGRTB-SNVBAGLBSA-N 444.192 4.831 0 50 IJAA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3F)cc2)cc1Cl 941386 OBWPMFNQAPFBBM-UHFFFAOYSA-N 428.847 4.758 0 50 IJAA Cc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1078485 QGGGEHRNWCLUSN-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(F)c3)cc2)S(C)(=O)=O)cc1C 1131937 CCESFISCQYCRQD-UHFFFAOYSA-N 426.513 4.661 0 50 IJAA O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 1137765 QFUCWOFWIHPJTQ-UHFFFAOYSA-N 435.332 4.724 0 50 IJAA COc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1NC(=O)c1ccco1 1218456 JLDUPLMYGRHKPC-UHFFFAOYSA-N 428.872 4.828 0 50 IJAA O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 9235657 VKSHVPBFCBZBAZ-UHFFFAOYSA-N 445.592 4.861 0 50 IJAA CCn1c2ccccc2c2cc(CN3CCC[C@@H](CNC(=O)c4cccnc4)C3)ccc21 11938233 AMXNBNMAULRHTH-NRFANRHFSA-N 426.564 4.851 0 50 IJAA COc1ccc(F)c(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c1 12281634 XWRUXVUUXXTFPV-AREMUKBSSA-N 437.511 4.515 0 50 IJAA CN(Cc1cccc(OC2CCN(C(=O)C3CC3)CC2)c1)Cc1cccc2ncccc12 12332076 VGUIYGIQIBAGSV-UHFFFAOYSA-N 429.564 4.647 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)COc3ccc(Cl)cc3)C2)c(C)c1 14960264 POOVDZRDQJPCAI-GOSISDBHSA-N 444.959 4.693 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cccn3-c3nccs3)C2)c(C)c1 14966327 AKTQOZMXYXOHDQ-IBGZPJMESA-N 438.597 4.882 0 50 IJAA COc1ccc(CN(C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)cc1OC 14979041 VILWPCBLCMNRBK-UHFFFAOYSA-N 429.520 4.899 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCOc1cc(C)cc(CC)c1 22229041 JBLXRTNDYMCEKD-STZFKDTASA-N 426.538 4.553 0 50 IJAA CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ccccc2F)CC1 169681406 MFJWJRCCKZCIDI-IBGZPJMESA-N 439.575 4.665 0 50 IJAA O=C(c1cnc2c(Cl)cccc2c1O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 225425123 KOHKTTQBTBLOLG-SJQULFJYSA-N 437.971 4.629 0 50 IJAA COc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325729653 OWILNBFLXDLOPD-GXDWLZFVSA-N 436.439 4.605 0 50 IJAA O=C(Cc1ccccc1)N[C@@H](Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2667191 FGASCUSHTNPQGF-OAHLLOKOSA-N 436.564 4.916 0 50 IJAA COc1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2-c2ccccc2)cc1 2742508 XGWNUVNDZHUTIC-UHFFFAOYSA-N 445.548 4.619 0 50 IJAA CCOC(=O)c1c(C)oc2nc(C)nc(NCC3CCN(Cc4ccc(C)cc4)CC3)c12 8597056 QAKBOXREBDRAMB-UHFFFAOYSA-N 436.556 4.649 0 50 IJAA Cc1oc(-c2cccc(NC(=O)c3ccccn3)c2)nc1CNC(=O)CC1=CCCCC1 12041336 BZIDZADYJNAMQI-UHFFFAOYSA-N 430.508 4.804 0 50 IJAA O=C(c1ccccc1Br)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F 16183082 VTDVVXNYHDUXPD-INIZCTEOSA-N 447.638 4.604 0 50 IJAA CC(C)c1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 17095341 CCRWURCKLXVQHX-UHFFFAOYSA-N 427.397 4.623 0 50 IJAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(Cc2ccccc2)CC1 19637495 ZZEDFTWYWZWQTM-UHFFFAOYSA-N 442.950 4.908 0 50 IJAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1 20235866 FPFGIZJMZYYCDD-SANMLTNESA-N 435.531 4.905 0 50 IJAA CCc1cc([C@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)on1 21719369 BKLZKDRQZYUYNR-OAHLLOKOSA-N 445.401 4.536 0 50 IJAA COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC 169347551 WUYOECAJFJFUFC-CMDGGOBGSA-N 448.441 4.516 0 50 IJAA Cc1cc(C)nc(C2CCN(C(=O)/C=C/c3ccc(OCc4csc(C)n4)cc3)CC2)n1 170605972 GRIBBLMDNORNHE-RMKNXTFCSA-N 448.592 4.857 0 50 IJAA C[C@@H]1CN(c2ccc(NC(=O)N(C[C@@H](O)c3ccccc3)CC(C)(C)C)cc2)C[C@@H](C)O1 229413722 XEMRTSPOVFHAJK-YOSAUDMPSA-N 439.600 4.914 0 50 IJAA CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNC(=O)Nc1cc(Cl)ccc1OC 242263367 XYJZNXCCQAKFIX-SFHVURJKSA-N 442.947 4.593 0 50 IJAA O=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)N1CCc2ccc(F)c(F)c2C1 426129648 VRTFRSMGGZSYHM-UHFFFAOYSA-N 445.473 4.862 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N(CC3CCC3)[C@@H](C)CO)c12 435847393 SVRAIYGUBHKFCE-ZDUSSCGKSA-N 447.457 4.840 0 50 IJAA Cc1cccc(C)c1N(C[C@@H](C)N(C)C)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 1436638198 NWVBZDPRMKZGJO-MRXNPFEDSA-N 446.473 4.969 0 50 IJAA O=C(N[C@H]1CCc2ccc(Br)cc21)c1cnn2c(-c3ccccc3)ccnc12 2325840722 MZRHUGWHMPPZSJ-IBGZPJMESA-N 433.309 4.576 0 50 IJAA Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 683435 DZCNMJWMAPDNQA-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ccccc3c2)cc1 754362 MSLLKOYZMQOMEV-UHFFFAOYSA-N 441.516 4.910 0 50 IJAA CCOc1cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc(OCC)c1OCC 847204 NCRJEADTEJUDPI-UHFFFAOYSA-N 438.480 4.980 0 50 IJAA CCCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@@H](C)C2 2081949 NIDIKMNBYTYBNN-CYBMUJFWSA-N 447.553 4.718 0 50 IJAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cccc(NC(C)=O)c1 2851157 AHBFFLHMLRHTPD-UHFFFAOYSA-N 439.562 4.893 0 50 IJAA O=C(NCCCn1ccnc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2922355 MCYWUHMAYGHKCD-UHFFFAOYSA-N 435.325 4.681 0 50 IJAA Cc1ccccc1CCN1CCC(CN(C(=O)[C@H](C)Cn2cccn2)C2CCCC2)CC1 12300707 OAKRVPMRJPSUIO-HSZRJFAPSA-N 436.644 4.554 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1cc(=O)c2ccccc2o1 12385892 XTGSAAYEBCOJEF-LJQANCHMSA-N 427.504 4.731 0 50 IJAA Cc1cccc(SC2CCN(C(=O)[C@@H]3CCC(=O)N(CC4CCCCC4)C3)CC2)c1 14969273 IQJBEFYOJMCBKS-OAQYLSRUSA-N 428.642 4.897 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)[C@H]1CCOC(C)(C)C1)C2 14993248 PGPOYSKOQIMXRJ-FUHWJXTLSA-N 436.577 4.897 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2nc3c(s2)CCCC3)C1)NCc1ccccc1Cl 15077708 CSRJSMHMFQYXJY-QGZVFWFLSA-N 432.033 4.984 0 50 IJAA CSc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 16309360 NTNNKEIRUPHHEZ-UHFFFAOYSA-N 426.563 4.794 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc3c2CCC3)cc1 17094930 BAMMETVZPNZHSN-JKSUJKDBSA-N 426.538 4.627 0 50 IJAA O=C(c1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19720605 YRDIOBNNYZHZDH-UHFFFAOYSA-N 435.365 4.997 0 50 IJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2C)cc1 238901817 MXDJBYWEIIEIQR-ZRBLBEILSA-N 448.906 4.708 0 50 IJAA Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CC[C@@H](c5nc(C6CC6)no5)C4)cc3)o2)c1 328592407 BYBTWWHKXVYHEQ-HXUWFJFHSA-N 441.491 4.602 0 50 IJAA CCOc1ccc(-c2nc(COc3cc(C(N)=O)ccc3Br)cs2)cc1 1473054992 HWRUHTYXMGWPFG-UHFFFAOYSA-N 433.327 4.649 0 50 IJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@]4(C)[C@@H](C(C)=O)[C@H](C)C[C@H]4[C@H]3CC[C@@H]2C1 1772492834 MUKWHGGWGASXHY-LQEFFFIPSA-N 432.601 4.954 0 50 IJAA COc1ccccc1N[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1 627966 YDHAFGSOJKKKIM-NRFANRHFSA-N 439.309 4.509 0 50 IJAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc(I)c1 666908 QJRQJMRSLKJQDX-UHFFFAOYSA-N 426.685 4.797 0 50 IJAA CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCCC3)s2)cc1 681243 JVMZQBBWOAVRRI-UHFFFAOYSA-N 432.615 4.629 0 50 IJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H](OC(C)=O)c1ccccc1 707042 ZSFHPFLODCQKLP-HXUWFJFHSA-N 441.480 4.974 0 50 IJAA COC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1181839 QJZCXBVTEQJXOT-UHFFFAOYSA-N 429.925 4.831 0 50 IJAA CCCSc1nnc(NC(=O)c2sc3nc4c(cc3c2N)C[C@@H](CC)CC4)s1 9088349 GFOFDXBLNCCJNZ-JTQLQIEISA-N 433.628 4.999 0 50 IJAA COc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)c(F)c1 12429275 SUIYKPILFQXJIS-UHFFFAOYSA-N 425.529 4.809 0 50 IJAA CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1 43024000 MTJHLONVHHPNSI-IBGZPJMESA-N 434.544 4.950 0 50 IJAA in-man Cc1ccc(NC(=O)CS[C@@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1C 101007472 HUJIXMWIKXGQLR-QGZVFWFLSA-N 437.348 4.614 0 50 IJAA CC(C)Oc1ccc(CNC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc1 169759702 MGTQCFWFHSQCER-QFIPXVFZSA-N 425.916 4.525 0 50 IJAA Cc1ccc(S(=O)(=O)N2N=C(c3cccs3)C[C@H]2c2cnc3ccccc3n2)cc1 225505994 KPBMTKIBGIQWJO-NRFANRHFSA-N 434.546 4.540 0 50 IJAA CC1(C)CCc2nc(O)c(C(=O)Nc3nnc([C@@H]4CCCc5ccccc54)s3)cc2C1 1320772770 GSCBWKXJVQIOTN-QGZVFWFLSA-N 434.565 4.874 0 50 IJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)Nc2nc(-c3cccnc3)cs2)CC1 1775972010 RXVIOWBNZPQEDQ-QAQDUYKDSA-N 432.549 4.606 0 50 IJAA CCCc1sc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1-c1ccccc1 661271 AOKGASWRNVJNTB-UHFFFAOYSA-N 441.622 4.582 0 50 IJAA COc1ccc(S(=O)(=O)c2c(C)c(NC(=O)c3ccc(Cl)cc3)cc(C)c2O)cc1 719267 MPUAKWIOSZTENX-UHFFFAOYSA-N 445.924 4.756 0 50 IJAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=S)N1 1126835 KIHSFIHXYLMLSZ-QGZVFWFLSA-N 436.364 4.747 0 50 IJAA COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1C(=O)c1ccncc1 1148626 NNURZLDNHXGTRP-HXUWFJFHSA-N 436.309 4.844 0 50 IJAA COc1ccccc1-c1noc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 2362694 SKUPLIWRCDNJOY-UHFFFAOYSA-N 425.794 4.989 0 50 IJAA CCOc1cc(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)ccc1OC 12213724 XKMHFLOPWZKRRS-XMMPIXPASA-N 433.548 4.765 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(-n4cccn4)cc3)C2)c(C)c1 12373472 MWUZHOTUUCSPPO-NRFANRHFSA-N 432.568 4.820 0 50 IJAA CCOc1cccc(-c2cc(C(=O)N3N=C(C)C[C@]3(O)C(F)(F)F)c3ccccc3n2)c1 19637854 GBOVLXCQQNFDAD-QFIPXVFZSA-N 443.425 4.773 0 50 IJAA COc1ccc(NC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CCCCC3)cc1 19641328 XTJVOAPEFZXWPI-CQSZACIVSA-N 444.553 4.717 0 50 IJAA OCC1(Cc2ccccc2C(F)(F)F)CCN(Cc2c[nH]nc2-c2ccccc2)CC1 20600422 CNZCVQDFWKCETC-UHFFFAOYSA-N 429.486 4.913 0 50 IJAA O=C1N[C@@H](c2ccc(O)cc2)C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1 445864947 BGTJSUAOWYJXIQ-IBGZPJMESA-N 439.265 4.745 0 50 IJAA Cc1cccc(Cc2sc(NC(=O)c3cnn4c(-c5cccnc5)ccnc34)nc2C)c1 1875279540 VDIUNZPNNUOUFK-UHFFFAOYSA-N 440.532 4.708 0 50 IJAA COc1ccc(Cl)cc1NC1=C(Cl)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O 939626 LLULJZCCRVPNEZ-UHFFFAOYSA-N 431.197 4.803 0 50 IJAA O=C(c1nc2ccccn2c1CNCCC(c1ccccc1)c1ccccc1)N1CCCC1 12316535 LWQIWLMSJADCLR-UHFFFAOYSA-N 438.575 4.882 0 50 IJAA CO[C@@H](c1ccc2c(c1)CN(C(=O)c1scc3c1OCCO3)CCO2)C1CCCCC1 12332841 PACQQXZIGYUOIS-OAQYLSRUSA-N 443.565 4.822 0 50 IJAA Cc1cc(C)nc(NC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)n1 16400278 BESBAYBASYJJEA-UHFFFAOYSA-N 440.429 4.691 0 50 IJAA Cc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@@H]2[C@]3(C)C(=O)c2ccc(F)cc2)cc1 251262567 HDNIEDLEUKFWRI-QGDZQMKYSA-N 429.447 4.665 0 50 IJAA Cn1c(-c2ccc(Cl)c(Cl)c2)cn(CC(=O)c2ccc(Br)cc2)c1=N 334157508 DEHDQMOQBSXOGR-UHFFFAOYSA-N 439.140 4.925 0 50 IJAA COCCn1cc(CC(=O)N[C@H](c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 334160637 JDYFPFCNMLKHOY-AREMUKBSSA-N 438.531 4.612 0 50 IJAA O=C(N[C@H]1CCCN(C(=O)c2ncoc2-c2ccc(F)cc2)C1)c1ccc2ccccc2c1 472339832 UGNWHTZMYPLUDO-QFIPXVFZSA-N 443.478 4.669 0 50 IJAA O=C(OCc1nc2cccc(Cl)c2[nH]1)c1cn(-c2ccc(Br)cc2)cn1 2325862000 FTQASGGOMKKWKM-UHFFFAOYSA-N 431.677 4.522 0 50 IJAA C[C@H](Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)n1)c1ccccc1 754837 APAFZTQPRYFQJO-HNNXBMFYSA-N 444.461 4.644 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc2)cc1 1169798 RUZRIMIGIRRVJR-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CCOC(=O)c1c(N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCC2 2272499 IHSDVGKWNLSOET-AWEZNQCLSA-N 441.808 4.684 0 50 IJAA COc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1NC(=O)C(C)C 2841845 DTIPCDPLAMEXSD-UHFFFAOYSA-N 425.710 4.958 0 50 IJAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=S)NC(=O)c1ccco1 2848086 QSQGLPCSTDMVKI-UHFFFAOYSA-N 427.489 4.602 0 50 IJAA Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 2860340 FKBYSQDBMUWMRL-DEOSSOPVSA-N 427.504 4.953 0 50 IJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN([C@H](C)Cc2ccc(O)c(OC)c2)CC1 12001006 IBJZINQIECJBKW-GOSISDBHSA-N 445.987 4.873 0 50 IJAA CC(=O)c1cccc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)c1 12301923 JLLGEFYVSXXRKY-GDLZYMKVSA-N 446.635 4.750 0 50 IJAA OC1(c2ccc3c(c2)CN(Cc2ccsc2)CCO3)CCN(c2ccccc2F)CC1 12451945 LQBZXSQLSQCCPN-UHFFFAOYSA-N 438.568 4.770 0 50 IJAA CC(C)Oc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1CO 15078132 XPNPQFTYGPLTIZ-AREMUKBSSA-N 444.660 4.602 0 50 IJAA COc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)c(OC)c1 17094648 UJTJSYPANJMRFT-UHFFFAOYSA-N 425.938 4.799 0 50 IJAA Nc1ncnc2c1c(-c1ccc(OCc3ccccc3)cc1)cn2C1CC(CN2CCC2)C1 49034948 MJEHBQIPZHTMNZ-UHFFFAOYSA-N 439.563 4.916 0 50 IJAA in-vitro O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc2c(c1)OCO2 55539403 DTJQWSVXKZOPDN-UHFFFAOYSA-N 449.938 4.643 0 50 IJAA Cn1cc(-c2cc(F)ccc2NC(=O)N2CC[C@@]3(CCCN(Cc4ccccc4)C3)C2)cn1 433791743 DQAJUHJSGZVZNP-AREMUKBSSA-N 447.558 4.746 0 50 IJAA COc1cn(-c2ccccc2)nc1-c1nc(COC(C)C)nn1-c1cccc2c1CCCC2 1875349000 JVRAVYOOCDSEQH-UHFFFAOYSA-N 443.551 4.932 0 50 IJAA CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@H]1CCO[C@H](c2ccccc2)C1 2325737354 KCPCXUGBTGUCET-YYWHXJBOSA-N 449.378 4.784 0 50 IJAA O=C(COc1ccc(C(=O)NCCc2ccccc2)cc1)Nc1ccccc1C(F)(F)F 941389 ZALZAAXMZNDBBN-UHFFFAOYSA-N 442.437 4.695 0 50 IJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1 1124084 JMFYRLBYKQMBFC-UHFFFAOYSA-N 431.359 4.592 0 50 IJAA CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 2182596 ZLLYPFNMYIGXLA-UHFFFAOYSA-N 443.396 4.683 0 50 IJAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)c1nn(C)cc1Cl 2755739 PLKFGPSWNCHPHK-UHFFFAOYSA-N 435.915 4.980 0 50 IJAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1 11933924 KZZYXUQBIWLNKZ-SFHVURJKSA-N 440.503 4.846 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2cnc3ccccn23)c(F)c1 12200369 GTQBASLRTDZFSM-UHFFFAOYSA-N 441.510 4.967 0 50 IJAA Cc1nc(C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)cs1 14967798 DLQBBSGXHAJNAU-UHFFFAOYSA-N 445.589 4.774 0 50 IJAA O=C(Cc1ccc2c(c1)OCO2)N1CCC(n2c(C3CCC3)nc3cc(F)ccc32)CC1 15068650 IUMHMYLWKPNMHV-UHFFFAOYSA-N 435.499 4.578 0 50 IJAA CC[C@H](C)c1ccc(S(=O)(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cc1 17101767 ILATVVMBJBHOTJ-LBPRGKRZSA-N 437.915 4.746 0 50 IJAA COc1cccc(N2CCN(Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)CC2)c1 55134123 YUSBRPOCYZESLK-UHFFFAOYSA-N 432.568 4.569 0 50 IJAA CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 139586518 CWZRACDIDASDPP-HNNXBMFYSA-N 444.373 4.918 0 50 IJAA CCOc1cc(C(=O)O)cc(I)c1OCc1ccccc1Cl 216832447 DTPHRLIVNNMJPU-UHFFFAOYSA-N 432.641 4.621 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)c4ccccc4Br)cc3)C(=O)[C@H]2C1 239038598 DNCFJPFQNZRNOK-SKDZVZGDSA-N 442.309 4.594 0 50 IJAA COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)c(OC)c1 253397408 BKSWLELRMKJRTE-LJQANCHMSA-N 428.440 4.918 0 50 IJAA biogenic CC(C)(Cc1nc(COc2ccc(Cl)c(F)c2)no1)NC(=O)OCc1ccccc1 1875320878 YSONENDNCANSMH-UHFFFAOYSA-N 433.867 4.689 0 50 IJAA CC1(C)O[C@H]2[C@@H]3C[C@H](C[C@H]3C(=O)N=c3cc[nH]c4ccc(Oc5ccccc5)cc34)[C@H]2O1 2325840355 YVSMLOJODLWROD-KAQJLRGTSA-N 430.504 4.564 0 50 IJAA CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(Cl)cn3)nc21 781504 WKYAPYGWXVHXLB-INIZCTEOSA-N 440.960 4.947 0 50 IJAA O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1172227 SEQZPMJUUZIQEK-UHFFFAOYSA-N 439.002 4.636 0 50 IJAA CCCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C 1174717 GENVJNRPNJODOB-UHFFFAOYSA-N 447.348 4.842 0 50 IJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1ccc(C)cc1 2849319 ZYEWEFKJUQYOCX-UHFFFAOYSA-N 436.533 4.995 0 50 IJAA O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc(Cl)cc1 2948269 NPQOPYGLTXKUKK-UHFFFAOYSA-N 436.968 4.866 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2ccc(C)s2)c1 11998228 XUBPIFDKMMHKLH-UHFFFAOYSA-N 428.598 4.781 0 50 IJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)CCn2cnc3ccccc32)C1 12193929 SDBJJRHQKPJVPH-IBGZPJMESA-N 436.531 4.531 0 50 IJAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1 12205419 ZRATXDQLKVQWTP-OAQYLSRUSA-N 444.531 4.942 0 50 IJAA COc1ccc(/C=C/CN2CCC[C@H](c3nc(SC[C@@H]4CCCO4)ncc3C)C2)cc1 12212837 LCJKIRWXYIGIAU-IZRJIQLISA-N 439.625 4.958 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)Nc2ccccc2C)CC1 12300131 WCBZROWHVKMNGN-UHFFFAOYSA-N 448.527 4.713 0 50 IJAA COCc1cc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)ccc1OC 12313909 QHWGZXRMEGYFMD-IBGZPJMESA-N 445.003 4.804 0 50 IJAA COc1cc(CN2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)ccc1F 12438079 AAKSNWHRVQHZEW-IBGZPJMESA-N 435.499 4.872 0 50 IJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3ccc5c(c3)CCO5)CC4)ccc2s1 14989025 HLEBTZXJYXCAIU-FQEVSTJZSA-N 433.577 4.780 0 50 IJAA O=C(N[C@@H](N1CCCCCC1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 19315510 LZUWFVUESRBSLI-AWEZNQCLSA-N 428.585 4.751 0 50 IJAA CC(=O)c1cccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)c1 19808953 SFZDUFMMZQPIPO-UHFFFAOYSA-N 430.411 4.932 0 50 IJAA O=C(Sc1ccccn1)c1cc(C(=O)Sc2ccccn2)n(Cc2ccccc2)n1 25783293 FSEIEQRXEPQBPW-UHFFFAOYSA-N 432.530 4.586 0 50 IJAA CC(C)NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 35897802 YXMIWLIDRUYDAM-OAGGEKHMSA-N 446.613 4.643 0 50 IJAA COc1c[nH]c(C(=O)N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1=O 824528191 ARKFPVRWJUKAMU-RCPZIXLRSA-N 440.971 4.693 0 50 IJAA CC(C)c1ccc(-n2cc(CN3C[C@@H](O)[C@H](Cc4ccnc5ccccc45)C3)cn2)cc1 1529144347 YMISQEDTOIBSCS-YIXXDRMTSA-N 426.564 4.579 0 50 IJAA COc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c2ccccc12 683351 ISDGFLJBCNHFAO-HSZRJFAPSA-N 444.516 4.866 0 50 IJAA CC(=O)Nc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 815363 SBMIHVDPGKMPPA-UHFFFAOYSA-N 435.434 4.853 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2cccs2)c(C(=O)OC(C)C)c1C 994694 RDOGQCYQRMMJPK-ZHACJKMWSA-N 434.583 4.817 0 50 IJAA CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc(F)ccc1C 1112202 RQADHQSKBKYLBI-UHFFFAOYSA-N 430.574 4.910 0 50 IJAA CC(C)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1190870 UTBJWFDNIGUOPX-UHFFFAOYSA-N 436.577 4.682 0 50 IJAA COc1ccc(NC(=O)CSc2nc(O)cc(CSc3ccc(Cl)cc3)n2)cc1 8450354 MRPIDCRYJNRTGN-UHFFFAOYSA-N 447.969 4.867 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2occc2C)O3)c1 11880433 AXHASMBMAZFYKN-KRWDZBQOSA-N 427.884 4.659 0 50 IJAA COc1ccc2[nH]c(C(=O)N(C)C[C@H]3CCCN(CCc4ccc(Cl)cc4)C3)cc2c1 11949451 FFBUDKUIFXCPSO-LJQANCHMSA-N 439.987 4.857 0 50 IJAA COC(=O)c1ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1 12202151 RJGGRSPAEQQDHV-DEOSSOPVSA-N 445.519 4.654 0 50 IJAA CCn1ncc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)c1C 12710181 SBVQXZHRSCUUHE-UHFFFAOYSA-N 432.568 4.738 0 50 IJAA O=C(c1cc(COc2cccc3cccnc23)on1)N1CCC(Cc2ccccc2)CC1 14966728 CAWRAVBYNCEPEE-UHFFFAOYSA-N 427.504 4.897 0 50 IJAA CCOc1ccc([C@H](C)NC(=O)c2cccc(I)c2)cc1OCC 16448465 HHIOJJVBPKGONT-ZDUSSCGKSA-N 439.293 4.580 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(N)=O)[C@@H](C(=O)O)C1 17094947 YQNYWMKSKJFNQS-IRXDYDNUSA-N 426.538 4.517 0 50 IJAA CC(C)CN1C[C@@H](NCc2cccc3ccccc23)C[C@H]1C(=O)NCCc1ccccc1F 23362527 UOCFGHOVDYBPHT-IGKIAQTJSA-N 447.598 4.526 0 50 IJAA O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccsc2)C[C@@H]1c1ccco1 170618220 GFBLNOVVBFKGMV-HSZRJFAPSA-N 433.577 4.974 0 50 IJAA CCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3cccnc3)C[C@@H]21 170621178 KCIHHYYDCRDIMW-CPJSRVTESA-N 431.492 4.740 0 50 IJAA O=C(Nc1ccc(-c2ncco2)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 225853117 CZLCESNSQLDUPO-UHFFFAOYSA-N 447.413 4.756 0 50 IJAA CCC(CC)C(=O)N1CCC(N[C@@H]2CCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 252511751 KICFIIUOFUOIHQ-BHDDXSALSA-N 435.653 4.571 0 50 IJAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(CC(=O)NCc1c(F)c(F)c(F)c(F)c1F)C2 1875265276 JFRSWWNETGRKCM-RYUDHWBXSA-N 448.432 4.567 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1 724667 OJQVUNZYKXJMDB-UHFFFAOYSA-N 448.367 4.708 0 50 IJAA O=C(NCc1ccc2c(c1)OCO2)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 1067881 WEVKAFJNMDBTHH-UHFFFAOYSA-N 448.482 4.722 0 50 IJAA N=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1c1nccs1 8867189 IZWAGKHGHGPIGH-RKPSFQJFSA-N 431.882 4.810 0 50 IJAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)Cc2ccc4ccccc4c2)C3)n1 11977122 NGNOERGQNMNRPB-NRFANRHFSA-N 441.506 4.715 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(Cl)s3)C2)c(OC)c1 12373738 QOOGQQYGKUWYKO-MRXNPFEDSA-N 437.005 4.727 0 50 IJAA COc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)cc1OC1CCN(C(C)C)CC1 12453571 SGHPJQJLIAYPDM-UHFFFAOYSA-N 440.628 4.749 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2c(C)nn(C)c2Cl)C[C@@H]2CCCO2)CC1 14960547 PMVWLUYHMSWOAL-QHCPKHFHSA-N 445.051 4.584 0 50 IJAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(C(=O)c1ccoc1)C2 14989643 SXWPELQUNPOERC-IBGZPJMESA-N 433.504 4.705 0 50 IJAA O=S(=O)(N=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1 16133856 AEVALPJLGXNXIZ-UHFFFAOYSA-N 427.881 4.893 0 50 IJAA CCOC(=O)c1sc(NC(=S)N2c3ccccc3C[C@H]2C)c(C(=O)OCC)c1C 16346708 STWHNILLLBIMFJ-GFCCVEGCSA-N 432.567 4.558 0 50 IJAA COC(=O)C[C@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 222032077 LELOCGJUVCKRJV-AYTOPJBQSA-N 434.374 4.531 0 50 IJAA O=C(Nc1nc(CC(=O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)cs1)c1ccccc1 225717348 XDCRNPIZSGBUJK-FGZHOGPDSA-N 429.545 4.785 0 50 IJAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239222122 UKFUSVVOLJNPEO-RAUXBKROSA-N 447.512 4.816 0 50 IJAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccc(-c4cnco4)cc3)c12 1875317684 IGWSVAGUKNCKBC-UHFFFAOYSA-N 429.505 4.590 0 50 IJAA CN1CCN(C(=O)c2cccnc2SC2CCCC2)c2ccc(Br)cc21 1875342419 QQIRAWYFOPNAET-UHFFFAOYSA-N 432.387 4.975 0 50 IJAA N[C@@H]1CN(CC(=O)Nc2c(Cl)c(Cl)cc(Cl)c2Cl)CCc2ccccc21 1875344476 FFWVLTGKBZVMAY-CQSZACIVSA-N 433.166 4.797 0 50 IJAA Cc1cn2c(=O)cc(COC(=O)[C@@H](Cc3ccccc3)c3ccc(Cl)cc3)nc2s1 1875362358 BKGSRAUOMSBRFK-FQEVSTJZSA-N 438.936 4.788 0 50 IJAA Fc1ccc(-c2noc(-c3ccc(CSc4nc[nH]n4)cc3)n2)cc1Br 2325878656 XSJQSAIPDRGMJS-UHFFFAOYSA-N 432.278 4.716 0 50 IJAA O=S(=O)(c1ccc(Oc2ccccc2Cl)cc1)N1CCN(c2ccccc2)CC1 1100369 DNXZRRNFKOZYMM-UHFFFAOYSA-N 428.941 4.643 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cccc4c3OCO4)C2)cc1Cl 12197494 WKENNUXOPPTVPI-MRXNPFEDSA-N 430.932 4.708 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(SC)cc2)CC1 14966953 VRQNCYPSTUOMBF-UHFFFAOYSA-N 436.581 4.703 0 50 IJAA Cc1cccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCCCC2)n1 16474255 NWVDMXUPPCFURO-UHFFFAOYSA-N 428.536 4.814 0 50 IJAA Cn1cnnc1Sc1ccc(CN2CCC[C@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)o1 19732661 BAPWXFZZMISZFN-SFHVURJKSA-N 438.597 4.952 0 50 IJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4ccc(OC)cc4)CC3)ccc21 19774026 CZQBMFGCYDKEKA-UHFFFAOYSA-N 427.548 4.781 0 50 IJAA COc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1Br 19781707 BZMNALPZDNGBJM-UHFFFAOYSA-N 425.370 4.929 0 50 IJAA c1cncc(CN(Cc2cccn2-c2nccs2)CC2CCN(C3CCCC3)CC2)c1 55090492 FBLOFCAXJJTRPW-UHFFFAOYSA-N 435.641 4.986 0 50 IJAA COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 136723844 UEOIPQHQHZSPQF-DPDCMNJDSA-N 433.913 4.541 0 50 IJAA CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)cc1 137612621 KRQORUMZGUNJPE-RJGXRXQPSA-N 432.907 4.954 0 50 IJAA COc1cc(Br)c(F)cc1S(=O)(=O)Nc1onc(C2CCCCC2)c1C 225394449 LLGWJBXETAYLOC-UHFFFAOYSA-N 447.326 4.742 0 50 IJAA C[C@]12CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)C[C@H]1C2(Cl)Cl 791183404 NOBTZCUJTUAXOG-BEFAXECRSA-N 433.364 4.652 0 50 IJAA CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 8443163 LUBTYNYXJZNHRZ-UHFFFAOYSA-N 443.547 4.690 0 50 IJAA C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3cccnc13)CCO2 12028308 CKZVWYBIJPVKST-MUUNZHRXSA-N 440.543 4.916 0 50 IJAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2cccc(O)c2)CC1)N1CCCCC1 12709865 LFYWHINSNYQFSS-UHFFFAOYSA-N 428.960 4.715 0 50 IJAA Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4cccc(F)c4C)CC3)n2)cc1 67620524 HUBPLOYHMMFWJI-UHFFFAOYSA-N 434.519 4.639 0 50 IJAA COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3cc(Cl)ccc3F)n2)cc1OC 263616544 JJFOSDMFEFRIHQ-MRXNPFEDSA-N 431.851 4.524 0 50 IJAA CSc1ccc(-c2nc3cnccn3c2NNc2ccc(C(=O)NC(C)C)cc2)cc1 824935513 MNIWKROKRMACCP-UHFFFAOYSA-N 432.553 4.695 0 50 IJAA Cn1cc(-c2cccc(CNc3ccc(CCn4nnc(-c5ccccc5)n4)cc3)c2)cn1 2325759388 CYESRRHHZLRCHV-UHFFFAOYSA-N 435.535 4.595 0 50 IJAA Fc1cccc(OCc2ccc(CNc3nc4ccccc4nc3N3CCOCC3)cc2)c1 2325852664 NZEUHOLSUGLVCP-UHFFFAOYSA-N 444.510 4.797 0 50 IJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 706402 NOULZMPUNHBCQW-RUZDIDTESA-N 442.515 4.945 0 50 IJAA COC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1[C@H](C(=O)OC)CC2 950159 IDBHWRUSWYXQDS-SECBINFHSA-N 443.308 4.688 0 50 IJAA CCc1cccc(CC)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 951416 WWZWHHOJQUVZCA-HSZRJFAPSA-N 426.516 4.657 0 50 IJAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 1778249 IJNHIZOHAIDNES-OAHLLOKOSA-N 431.554 4.856 0 50 IJAA CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)OCc2ccccc2Cl)cc1)C(=O)O 2572515 JUGYMCJVYUVKCM-SFHVURJKSA-N 448.903 4.609 0 50 IJAA CCn1c2ccccc2c2cc(CN3CCC[C@H](CNC(=O)c4cccnc4)C3)ccc21 11938234 AMXNBNMAULRHTH-OAQYLSRUSA-N 426.564 4.851 0 50 IJAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCCN2CCCC2=O)cc1 12005112 INSFDNWOTRHRQS-SANMLTNESA-N 447.604 4.767 0 50 IJAA CN(Cc1ccncc1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc3c2OCO3)CC1 12151713 ONLJLXQZTLVKPS-AREMUKBSSA-N 443.591 4.766 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cccc4cccnc34)CC2)c1 15069509 PZROSRUTBVORPP-UHFFFAOYSA-N 445.563 4.523 0 50 IJAA O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253410126 MWHJMHMLWIWGKD-SFHVURJKSA-N 426.424 4.672 0 50 IJAA biogenic 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@H]3[C@@](C)(O)C[C@]12C 257350272 WBDZTYXCQAXFQG-ILJRHNAQSA-N 434.617 4.890 0 50 IJAA CC(C)(C)OC(=O)N1CC[C@@H](n2ccc(NC(=O)c3cccc(OC4CCCC4)c3)n2)C1 791086419 NFEZDVCIBJLRNQ-GOSISDBHSA-N 440.544 4.639 0 50 IJAA COc1ccc2nc(N3CCC(O)(c4ccc(Br)cc4)CC3)cc(C)c2c1 758226 QOQVFTFQZONBSP-UHFFFAOYSA-N 427.342 4.802 0 50 IJAA O[C@H](CNc1ccc(Br)cc1)COc1ccc(OCc2ccccc2)cc1 1148278 XDUCXLQATDHMTN-HXUWFJFHSA-N 428.326 4.880 0 50 IJAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(Br)c2)NC(=S)N1 1190266 CFQHKQPWJVMXDU-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA CCOc1ccc(NC(=O)CSc2nnc(SCc3ccc(OC)cc3)s2)cc1 2390711 MUOUACQXWICYFR-UHFFFAOYSA-N 447.607 4.969 0 50 IJAA O=C(Nc1cc(F)ccc1F)c1ccn(COc2ccc(Cl)cc2Br)n1 2794492 BFTOXCMBQBXWMP-UHFFFAOYSA-N 442.647 4.866 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1Br 2982506 LYCCYLUZIWOFFL-UHFFFAOYSA-N 441.350 4.836 0 50 IJAA COc1ccc(CC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)n2)cc1OC 11664999 SGRHSIAVSBSXSJ-HHHXNRCGSA-N 441.531 4.605 0 50 IJAA Cc1c[nH]c(CN(C)C(=O)c2ccc(-c3ccccc3)nc2N(C)Cc2ccccc2)n1 11790012 QGYNMUADEYPPLE-UHFFFAOYSA-N 425.536 4.689 0 50 IJAA C[C@@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)on1 12004603 NOAAGHPJGRWWEA-SFHVURJKSA-N 442.515 4.950 0 50 IJAA CSc1ccccc1OCc1cc(C(=O)N2CCC[C@@H](OCc3ccccc3)C2)no1 12301789 FDFFEDMRUDFOBB-LJQANCHMSA-N 438.549 4.797 0 50 IJAA C[C@H](NC(=O)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1)c1ccc(Cl)cc1 12470327 VTCMBYFUSOQRMQ-INIZCTEOSA-N 426.944 4.611 0 50 IJAA CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nnc1C1CCCCC1 14135706 FBRJILMKABRNOW-UHFFFAOYSA-N 429.546 4.705 0 50 IJAA CCCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 19833804 NYLVCVZIYUZUFG-QNGOZBTKSA-N 438.911 4.906 0 50 IJAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@H]4CCCO4)c3n2)s1 20603780 KXZHVNDREYJPHW-SNVBAGLBSA-N 441.500 4.943 0 50 IJAA O=C1C[C@H](c2ccc(O)cc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253405850 INJBCGBDHLDEOD-MRXNPFEDSA-N 434.831 4.966 0 50 IJAA biogenic Cc1cc(NC(=O)CCc2cnc3ccccc3c2)n([C@@H]2CCN(Cc3ccccc3)C2)n1 471053369 RLRKXLHWDGHGNE-XMMPIXPASA-N 439.563 4.758 0 50 IJAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)NCc2c[nH]nc2C)cc1 2049513330 AFFDJQRKTBSSBP-UHFFFAOYSA-N 426.476 4.547 0 50 IJAA Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCc2ccc(Oc3cccnc3)cc2)cc1 2325719740 GRRXPODKHOKRFG-SFHVURJKSA-N 436.533 4.986 0 50 IJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941948 IAHCKZWIQKYZES-HXUWFJFHSA-N 439.298 4.839 0 50 IJAA COc1cccc(-c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)c1 995091 TXAJOPUKAYHCKM-UHFFFAOYSA-N 442.515 4.900 0 50 IJAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C 1008535 DNUQGUKBUVGHDY-UHFFFAOYSA-N 434.924 4.709 0 50 IJAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cccc(I)c2)c1C 2764104 XHWGZPYYWPSQSG-UHFFFAOYSA-N 445.304 4.714 0 50 IJAA Fc1c(F)c(F)c(Cn2ccc(NC(=S)NCc3ccc(Cl)cc3)n2)c(F)c1F 2852712 FYTJQUUBHYEGPS-UHFFFAOYSA-N 446.832 4.767 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc1 8763962 BPYWEFAOMGHYPY-GAJHUEQPSA-N 435.549 4.786 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)c1OC 19221201 VOCGLDSRDWWJJI-QHCPKHFHSA-N 446.576 4.845 0 50 IJAA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1cccc(C)c1 20236357 PTYQAZRLOPEHFB-UHFFFAOYSA-N 448.523 4.627 0 50 IJAA CCN(Cc1cccn1-c1nccs1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 20542623 VUVZNYJHNUAHSS-OAQYLSRUSA-N 426.605 4.850 0 50 IJAA COc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c(OC)c1OC 42453730 AADSFMLOWRTXDT-OAHLLOKOSA-N 443.494 4.760 0 50 IJAA CC(C)Oc1ccc(CNC(=O)NCCc2cc(C(F)(F)F)ccn2)c(C(F)(F)F)c1 1477743077 VIWPPZUUVHSGHO-UHFFFAOYSA-N 449.395 4.948 0 50 IJAA Cn1cc(CNC(=O)NCCc2c(C(F)(F)F)[nH]c3ccccc23)c(-c2ccccc2)n1 1478416287 KBVRFOGWINNXCG-UHFFFAOYSA-N 441.457 4.629 0 50 IJAA CN(C)c1ccc(C(C)(C)CNC(=O)Nc2ccc(-n3ncc4ccccc43)cc2)cn1 1875327591 AHERUDYJISRMAN-UHFFFAOYSA-N 428.540 4.586 0 50 IJAA O=C(NCCc1nc(C(F)(F)F)cs1)Nc1ncc(CCc2ccccc2)s1 1875354559 JEDUMAHAUYCVOI-UHFFFAOYSA-N 426.489 4.768 0 50 IJAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1C[C@@H](CCN)c2ccccc21 2325776475 QCJSGPQQGMQIEA-MRXNPFEDSA-N 443.378 4.818 0 50 IJAA CCOC(=O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1cccc(Br)c1 976783 ZEVFAQHASNHXMR-UHFFFAOYSA-N 430.298 4.846 0 50 IJAA COc1cc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)c(OC)cc1Cl 1108390 AXJWUTZKJYQPBQ-UHFFFAOYSA-N 440.396 4.838 0 50 IJAA COc1cc(OC)c(NC(=O)COc2ccc(Br)cc2Cl)cc1Cl 1168923 JCRMKDQEBLTEKZ-UHFFFAOYSA-N 435.101 4.791 0 50 IJAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1N 2842059 XSVHRMOJXKMXOR-UHFFFAOYSA-N 436.368 4.567 0 50 IJAA CN(C)C(=O)c1ccc(N2CCC(NCC[C@H](c3ccccc3)c3ccco3)CC2)cc1 12247413 IMNHYHBUYQHWSL-RUZDIDTESA-N 431.580 4.762 0 50 IJAA C[C@H](NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)c1ccc(Cl)cc1 15070394 SLJOQLZILPXZQG-INIZCTEOSA-N 426.944 4.611 0 50 IJAA COc1cc(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc(OC)c1O 15070996 UJRULFQESCNCOM-LJQANCHMSA-N 437.515 4.694 0 50 IJAA CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(C)cc23)CC1 17097590 JKWJJAGOPUJEOP-UHFFFAOYSA-N 431.536 4.741 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCC3)[C@@H](C(=O)O)C1 19641798 GYHCBPRKEIHTBZ-MSOLQXFVSA-N 444.597 4.685 0 50 IJAA CC(C)(C)OC(=O)NCc1cc(NC(=O)[C@@H]2CCCc3[nH]ncc32)cc(C(F)(F)F)c1 225629048 JLPBNKKXTBZTPV-OAHLLOKOSA-N 438.450 4.512 0 50 IJAA COc1cccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)c1 245254551 AARNTHXWEJZYEM-RLWLMLJZSA-N 446.503 4.963 0 50 IJAA O=C(N[C@H](CC(=O)N1CCOc2ccc(F)cc21)c1ccccc1)c1ccccc1Cl 446512271 ZBJRQRQKXHYTPF-HXUWFJFHSA-N 438.886 4.766 0 50 IJAA C[C@H]1CCC[C@@H](OCc2cccc(NC(=O)C(=O)Nc3cn(C)nc3-c3ccccc3)c2)C1 1875317081 OLIKUQWJUUMBAB-PGRDOPGGSA-N 446.551 4.760 0 50 IJAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 689086 PTCVRRJDFBKVKS-UHFFFAOYSA-N 425.462 4.581 0 50 IJAA O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1 1056299 QFTCGZRQCUXZCD-UHFFFAOYSA-N 432.863 4.629 0 50 IJAA COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1Cl 1191861 VNKSCKAEHMYTEN-OAQYLSRUSA-N 437.952 4.933 0 50 IJAA O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc2cc(Br)ccc2oc1=O 2192192 AIQZASOZUHOOAI-UHFFFAOYSA-N 444.615 4.976 0 50 IJAA COc1ccc([C@H](C)NC(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(OC)cc3)cc2)cc1 2857730 HGFREVUVPSABKU-ROUUACIJSA-N 432.520 4.686 0 50 IJAA Cc1cccc(N2C(=O)c3ccc(NC(=O)c4ccc(Br)cc4)cc3C2=O)c1 9600591 YIHPNRHFRGVMCG-UHFFFAOYSA-N 435.277 4.810 0 50 IJAA CCc1nc(CN2CCC(CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)c(C)[nH]1 15065267 NVLISQNZOQKXQT-UHFFFAOYSA-N 436.522 4.608 0 50 IJAA Cc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Br)cc1 15723035 FPNWSNFFZASOGU-CPNJWEJPSA-N 425.282 4.760 0 50 IJAA Cc1nn(C)c(Cl)c1CN(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 55119543 XYHOTFSTMHUBPB-NRFANRHFSA-N 430.040 4.824 0 50 IJAA COc1ccc(C)cc1NC(=O)[C@H]1CCCN1Cc1ccc(O)c(OCc2ccccc2)c1 2325861114 GFCOEQBPFAEUEZ-HSZRJFAPSA-N 446.547 4.891 0 50 IJAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc2ccccc2c1 1175107 WSOTVNWAOMSYQS-SFHVURJKSA-N 437.499 4.849 0 50 IJAA O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Br)cc1 1183288 MHQBLSSAQJNGOO-UHFFFAOYSA-N 428.311 4.565 0 50 IJAA COc1cc(C=O)cc(I)c1OCc1ccc(Cl)cc1Cl 1204799 GQCJVGZWRMVTID-UHFFFAOYSA-N 437.060 4.998 0 50 IJAA CCc1nc(SCC(=O)Nc2ccc(OC)cc2)c2c3c(sc2n1)COC(C)(C)C3 2322560 VOXSROXUWKXEGO-UHFFFAOYSA-N 443.594 4.844 0 50 IJAA C[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)[C@H]1CCCO1 2769801 DBZDBCXMXFABBN-LHSJRXKWSA-N 425.326 4.962 0 50 IJAA CCn1ncc(Cl)c1CN(C)C(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 2799513 SBHYYKNHTBILAM-UHFFFAOYSA-N 445.800 4.557 0 50 IJAA COCCN(Cc1ccccc1OC(F)F)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11839582 FYQVCWHBXBXKLU-HXUWFJFHSA-N 444.566 4.616 0 50 IJAA Cc1cccc(-n2ccnc2CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)c1 12303694 NXEZIXCCSAGFHV-SANMLTNESA-N 436.644 4.816 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN([C@@H](C)CCc3ccccc3)CC2)c1 14976947 OIBDANNNBMZSHA-NRFANRHFSA-N 436.596 4.796 0 50 IJAA COCc1ccc(C(=O)N2CCOc3c(cc(-c4ccc(SC)cc4)cc3OC)C2)o1 15003225 MJNPIUYOOPJWCF-UHFFFAOYSA-N 439.533 4.858 0 50 IJAA C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccnc1)CC(=O)O3 254870170 NQPLFOMDCWKAHF-OXQOHEQNSA-N 449.503 4.710 0 50 IJAA Cc1cc(C(F)(F)F)n(-c2nc(C(=O)Nc3cccc(CN4CCCC4)c3)cs2)n1 952979158 VBIURXWHDXRXOX-UHFFFAOYSA-N 435.475 4.504 0 50 IJAA CC(C)(C)OC(=O)[C@@H]1CN(Cc2nc(-c3cccc(Cl)c3)no2)Cc2ccccc21 1875302949 OVYZSRNJZMZOOH-LJQANCHMSA-N 425.916 4.831 0 50 IJAA CCOC(=O)c1cnc(N[C@@H]2CC23CCC(NC(=O)[C@H]2CCCC[C@H]2C2CC2)CC3)s1 1875336786 MOZAFEQYHBNHGL-XZHQOXDBSA-N 445.629 4.766 0 50 IJAA CCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)cc1 654445 GHYOMXJROFJFJQ-QHCPKHFHSA-N 445.416 4.885 0 50 IJAA Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(Br)cc1 676598 MPMCMEPVMMMSOM-UHFFFAOYSA-N 437.750 4.629 0 50 IJAA O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 951174 NUAMWFDRBJUABV-UHFFFAOYSA-N 425.488 4.730 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccccc3Br)n2)cc1 1158396 IHSGMAUVGJTYFX-UHFFFAOYSA-N 448.367 4.708 0 50 IJAA CCc1nc(C)c(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)[nH]1 12300313 KMQRJKQXEHKRGF-UHFFFAOYSA-N 432.568 4.807 0 50 IJAA Cc1ncsc1CCOc1cccc(CN(C[C@H]2CCCO2)C(=O)c2cccs2)c1 19112933 ANPJTKVGTPWLRS-HXUWFJFHSA-N 442.606 4.956 0 50 IJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C(=O)c2ccc(C)cc2)cc1OC 19879290 FYZNTHQMTMCFGA-HFZDXXHNSA-N 428.488 4.765 0 50 IJAA COCc1nn2c(ncc3c(=O)n(Cc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40397762 SPBYHKZOHRGIKG-UHFFFAOYSA-N 430.895 4.559 0 50 IJAA Cc1ccc(-c2nc(Cn3c(-c4cccc(Cl)c4)nc(C)c(CCO)c3=O)c(C)o2)cc1 169754404 PVXQNJYADVHPCL-UHFFFAOYSA-N 449.938 4.727 0 50 IJAA Cn1cc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)c2cc(F)ccc21 225486274 QEZMINVRJCRUCB-IBGZPJMESA-N 434.298 4.868 0 50 IJAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc2nccnc2c1 240756940 HVPAETZWCKJAIG-HXUWFJFHSA-N 434.546 4.540 0 50 IJAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3[nH]ccc3c2)c2ccccc21 263586389 UACIKIFTKRMNHT-NRFANRHFSA-N 432.524 4.734 0 50 IJAA biogenic Cc1cc2c(N3CCC[C@H]3C(=O)N[C@H]3CC(C)(C)Oc4cc(F)ccc43)ncnc2s1 432760033 YEIPZHFMLDNWEG-ROUUACIJSA-N 440.544 4.526 0 50 IJAA CC(=O)c1cccnc1N1CC[C@@H]2C[C@H](NC(=O)C3CC4(C3)CC3(CCC3)C4)CC[C@@H]2C1 1875337758 FEWAOFFNHSMUIQ-KCZVDYSFSA-N 435.612 4.756 0 50 IJAA CCCOc1c(Cl)cc(C(=O)NC[C@@]2(C)CCCN2Cc2ccccc2)cc1OC 1875340592 JKXOWRVMAXNIMD-XMMPIXPASA-N 430.976 4.922 0 50 IJAA O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc(F)cc1 1150650 DNZZMOHUMGQUBX-HHHXNRCGSA-N 425.459 4.986 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)cc1 1172314 YQTUBNOEIQFALA-UHFFFAOYSA-N 448.386 4.575 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)NC(C(C)C)C(C)C)cc2)S(C)(=O)=O)cc1C 2978477 IGHPLSHFIKEEKF-UHFFFAOYSA-N 430.614 4.680 0 50 IJAA O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1ccc(Cl)cc1Cl 9225145 TZYWBTKUSQSGDX-UHFFFAOYSA-N 427.243 4.922 0 50 IJAA O=C(N[C@@H](c1ccccc1)c1ccncc1)c1cc(COc2ccc3ncccc3c2)on1 11666733 LOHRFQNQEMZTSE-VWLOTQADSA-N 436.471 4.716 0 50 IJAA O=C1CC[C@](CCC(=O)N2CCC[C@H]2c2ccc(F)cc2)(Cc2ccc(Cl)cc2)N1 11813740 XXCVVYOOZYWQBF-URXFXBBRSA-N 428.935 4.814 0 50 IJAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(C/C(C)=C/c2ccccc2)CC1)c1ccccc1 11838385 YPMRAJXRPLBKNT-MLBYCOPISA-N 444.579 4.950 0 50 IJAA CSc1ncc(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cn1 11839040 APQYUAMHOBWYDO-GOSISDBHSA-N 438.563 4.604 0 50 IJAA O=C1CC[C@](CCC(=O)N2CCC(Sc3ccc(F)cc3)CC2)(Cc2ccccc2)N1 11840682 GUMUEHZBQHUBDZ-VWLOTQADSA-N 440.584 4.581 0 50 IJAA CO[C@@H](C(=O)NC[C@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1)c1ccccc1 14973390 ULPYOBNDGLAKMJ-WZONZLPQSA-N 439.508 4.564 0 50 IJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccsc2)CC1 15069701 CNPSDNHMXYHDIV-RUZDIDTESA-N 440.632 4.884 0 50 IJAA COc1cc(Cl)ccc1OCc1cc(C(=O)N(Cc2ccccc2)CC2CC2)no1 15076305 GHKIIEONUSUAME-UHFFFAOYSA-N 426.900 4.968 0 50 IJAA O=C(Nc1c(OC(=O)c2ccccc2)cc(S(=O)(=O)O)c2ccccc12)c1ccccc1 15771711 ONNOUYQSOLROQT-UHFFFAOYSA-N 447.468 4.558 0 50 IJAA Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)sc3c2CCC3)c1 17094970 FGHMQRKMWVTOIR-HZPDHXFCSA-N 426.538 4.627 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(F)cccc2Cl)CC1 19841114 LIAZJPSLPOCFAV-UHFFFAOYSA-N 442.922 4.774 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1C 245226141 JCLQKYFSLLCXOZ-ILRDRHFLSA-N 439.533 4.588 0 50 IJAA 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[C@H](N)[C@@]32C)O[C@]12CC[C@@H](C)CO2 257348775 IRWYOEWZLBXEDZ-YGBHQIDVSA-N 431.661 4.731 0 50 IJAA CC[C@H]1CC[C@H](C(=O)N[C@@H]2CN(c3nc(CC(C)C)ccc3C(=O)OC)CC[C@H]2C)CC1 1875336571 HKULUZIAPSXFJW-GLHSZLCASA-N 443.632 4.614 0 50 IJAA CC(C)CCCCCN(C)C(=O)c1cc(F)ccc1-c1cccc(CNS(C)(=O)=O)c1 2325900248 QXRKYCALZIQHFK-UHFFFAOYSA-N 448.604 4.830 0 50 IJAA CN(C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)C1CCCCC1 848484 NTVHTOFJUHZNQS-UHFFFAOYSA-N 428.458 4.918 0 50 IJAA O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc2c(Br)cccc12 1064438 BFLJLTSTLUAHBL-UHFFFAOYSA-N 443.322 4.500 0 50 IJAA Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)cc3)sc2c1 1128744 FEWKNWCZZUFSIY-HNNXBMFYSA-N 441.512 4.895 0 50 IJAA aggregator Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 1185034 DSCGQURKLGNFIC-UHFFFAOYSA-N 429.731 4.809 0 50 IJAA CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1 2836468 UVCHPVANPYTUAC-UHFFFAOYSA-N 443.576 4.545 0 50 IJAA Cc1nn(CCCNC(=S)Nc2ccccc2C(F)(F)F)c(C)c1Br 2854946 OQNUYELMZZBZRZ-UHFFFAOYSA-N 435.313 4.658 0 50 IJAA COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(Cl)c(Cl)c3)c(C)c2oc1=O 2856149 MCGCYKFSMKBMIH-UHFFFAOYSA-N 449.286 4.694 0 50 IJAA O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccc(O[C@@H]2CCOC2)cc1)C1CCCC1 11910202 WBQUKQAJGUXOHT-HSZRJFAPSA-N 431.536 4.829 0 50 IJAA CO[C@H](C(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1)c1ccccc1 14973386 ULPYOBNDGLAKMJ-MBSDFSHPSA-N 439.508 4.564 0 50 IJAA Cc1ccc2cc(CN(C(=O)c3ccc(-n4cccn4)cc3)C3CC3)c(N(C)C)nc2c1 19147793 MPZPWWLNSLJYOQ-UHFFFAOYSA-N 425.536 4.600 0 50 IJAA CCOC(=O)[C@@H](c1ccc(Cl)cc1Cl)N(C(=O)Cc1ccn(C(C)C)n1)C1CC1 225430401 LVYWDTQIJPPHQH-HXUWFJFHSA-N 438.355 4.609 0 50 IJAA Cn1cc(CNCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(-c2cccnc2)n1 237822092 KBLGBTSVLVBZGF-UHFFFAOYSA-N 438.510 4.764 0 50 IJAA C[C@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)N1CCC(c2nc3ccccc3s2)CC1 1875335420 ICWZVJYDHVALAN-SIKLNZKXSA-N 448.636 4.953 0 50 IJAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 687335 IRRRSJHQZHLYLC-CQSZACIVSA-N 430.961 4.902 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCOCC2)C1 920987 KTEJHDVUQHYQDL-HNNXBMFYSA-N 444.572 4.763 0 50 IJAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@H]2c2cccc(F)c2)cc1OC 1080587 MQFIOSFTESMZDR-JWQCQUIFSA-N 435.495 4.725 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)C2CCCCC2)cc1 1165840 ZHSQSMDAWMQNTD-UHFFFAOYSA-N 434.989 4.919 0 50 IJAA CSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 1203484 VOWMBOOOLDJRLT-IBGZPJMESA-N 436.928 4.911 0 50 IJAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 1217059 RKACYQRHAGLORW-KBPBESRZSA-N 428.458 4.917 0 50 IJAA CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 1220286 CNIQWGWSKMNZOL-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA COc1cc([C@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(F)cc2)ccc1O 8590021 QZINTYDNAUQPGJ-DEOSSOPVSA-N 429.451 4.988 0 50 IJAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)[C@H]2CCCO2)C2CC2)cc1OC 11997601 SIZXQSQXXOXFHV-XMMPIXPASA-N 446.547 4.897 0 50 IJAA COc1cc(CN2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc(OC)c1 12099659 DYWIHVUSPUTTAV-SANMLTNESA-N 433.548 4.765 0 50 IJAA COCCNC(=O)c1ccc(OC2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(Cl)c1 12471222 VSJBEQQDDQDUKN-UHFFFAOYSA-N 447.019 4.528 0 50 IJAA O=C(CC[C@H]1CCCN(Cc2cnc(N3CCCC3)s2)C1)NCc1ccccc1Cl 12575753 ZAWKRBSIMZRQQT-GOSISDBHSA-N 447.048 4.705 0 50 IJAA Cc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1 14980623 SDWCQIFITDGQBS-UHFFFAOYSA-N 443.591 4.828 0 50 IJAA Cc1ccc(C[C@]2(CCC(=O)NCC(c3ccccc3)c3ccccc3)CCC(=O)N2)cc1 14995334 IJSDHYFVQQEUPD-LJAQVGFWSA-N 440.587 4.915 0 50 IJAA Cc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccc(Br)c2)cc1 15722754 NRLSDCJKIGELPG-CPNJWEJPSA-N 425.282 4.760 0 50 IJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(N)=O)C1 17094949 YQNYWMKSKJFNQS-DLBZAZTESA-N 426.538 4.517 0 50 IJAA COc1cccc(/C=C2\SC(=N)NC2=O)c1OCCCOc1ccc(C(C)(C)C)cc1 23128367 SVFWFMDJAUMGKK-HKWRFOASSA-N 440.565 4.979 0 50 IJAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1O 409414097 NZAQNVXXFHQUMI-JOCHJYFZSA-N 431.492 4.786 0 50 IJAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Oc2ccccc2)c1 1875253853 UKLQHRZEGRTKQF-QHCPKHFHSA-N 429.476 4.754 0 50 IJAA O=C(NC[C@@H]1CCCC[C@@H]1OCC(F)(F)F)NC[C@@H]1CCCC[C@H]1OCC(F)(F)F 2325735522 AFNVMMIJACPQBR-YHUYYLMFSA-N 448.448 4.561 0 50 IJAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1 1124076 LQSDGHVJKQSOBS-UHFFFAOYSA-N 431.714 4.685 0 50 IJAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCC1)Cc1ccccc1-2 2052753 CBIUWHWQKCFSTP-UHFFFAOYSA-N 446.572 4.923 0 50 IJAA biogenic Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1 8386863 KFTYKLZKJWUPMW-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1 8610117 UCYFYQPSANUEGE-UHFFFAOYSA-N 436.581 4.887 0 50 IJAA C[C@@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1nccs1 12042911 VVDBKMTYEQXVEN-CJAUYULYSA-N 433.577 4.659 0 50 IJAA CC(C)Oc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 12382803 KNWHFTSRPLVBNE-UHFFFAOYSA-N 443.547 4.689 0 50 IJAA CCOC(=O)COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=O)c1ccccc1 13016288 OODONPGTRDYUNN-QHCPKHFHSA-N 428.488 4.620 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cc(C(C)C)no2)CC1 14972358 LQNRKOSRDDZIFG-QHCPKHFHSA-N 439.600 4.640 0 50 IJAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NCc2cccn2-c2cccnc2)cc1 39479133 YSEZRGQSHPNVBW-DEOSSOPVSA-N 427.552 4.870 0 50 IJAA Clc1ccccc1[C@@H]1C=C(c2ccc(I)cc2)Nc2ncnn21 100716888 IHDYJEZGSWTDDA-INIZCTEOSA-N 434.668 4.592 0 50 IJAA O=C(c1n[nH]c2ccc(Br)cc12)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822610 DWSFJBUCRUJVFL-UHFFFAOYSA-N 434.721 4.662 0 50 IJAA CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)Nc1ccc(Br)cc1-2 1160131 LASOUKDWMDXYFN-VFADXPBXSA-N 431.315 4.850 0 50 IJAA O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H](Sc1ccccc1)c1ccccc1 10058920 WDLAMTOGPGTAIY-QHCPKHFHSA-N 432.545 4.631 0 50 IJAA CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1 11759355 VGIVOLQAHVVTHD-UHFFFAOYSA-N 430.980 4.708 0 50 IJAA Cc1cccc(CN2CCC[C@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)n1 12446538 XLSSTYOVTRVCQO-FQEVSTJZSA-N 425.536 4.784 0 50 IJAA O=C(c1cccnc1)[C@@H]1CCCN(C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1 12481843 KKAOPPHSEQFRPV-JOCHJYFZSA-N 439.515 4.743 0 50 IJAA O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1cc(Br)ccc1Cl 13896208 FHYNFOZLOKXIRP-UHFFFAOYSA-N 427.795 4.676 0 50 IJAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3ccc(F)cc3)CCC(=O)N2)c2ccccc12 14883269 KXNWAHZWKHPCSR-HHHXNRCGSA-N 448.538 4.618 0 50 IJAA Cc1ccc(C(=O)NCCOc2cccc(CN(C)Cc3cccc4cccnc34)c2)cc1 15006223 NPTYJSIEJVQEIK-UHFFFAOYSA-N 439.559 4.984 0 50 IJAA COc1ccc([C@@H]2CC(c3cccc(N(C)C)c3)=NN2C(=O)c2cccs2)cc1OC 253431196 ZNEFSFOBFUVUKE-FQEVSTJZSA-N 435.549 4.823 0 50 IJAA Cc1cc(Br)ccc1NC(=O)c1nc(C)n(-c2ccc(OC(F)F)cc2)n1 261490527 CXDWTQACPBNCSE-UHFFFAOYSA-N 437.244 4.500 0 50 IJAA O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 263585829 MZVCRMSCCIGCLC-QGZVFWFLSA-N 446.842 4.824 0 50 IJAA biogenic O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccnc2ccccc12 1063214 IJZGQFKZACYDKO-UHFFFAOYSA-N 438.516 4.608 0 50 IJAA CCOc1ccc(CCNC(=O)Cc2c(SC)c3ccccc3n2C)cc1OCC 1080178 BWCSIEPPVOPAMG-UHFFFAOYSA-N 426.582 4.599 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1171231 CWDJRNHWNPGNGD-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1179624 NLJZVPMXCNDUPX-ZHACJKMWSA-N 425.897 4.712 0 50 IJAA O=C1c2ccccc2C(=O)N1CCCSc1nnc(-c2cccs2)n1-c1ccccc1 2674853 OYGAQZFWHDKGMF-UHFFFAOYSA-N 446.557 4.774 0 50 IJAA O=C(CCc1nc2ccccc2s1)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F 12092264 VDZACNRQXSEDOR-KRWDZBQOSA-N 438.503 4.887 0 50 IJAA CC(C)CC(=O)[C@H]1CCCN(C(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 12183424 QQASOJIBOUOODH-FIPFOOKPSA-N 448.607 4.665 0 50 IJAA CCc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(=O)cc(C)n1CCN1CCCCC1 14951421 LPZDWLHEIAGQJK-XMMPIXPASA-N 449.639 4.615 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2cnn(C)c2)C(C)C)c(F)c1 14975246 UHZFAGBFBYYOKO-UHFFFAOYSA-N 433.531 4.831 0 50 IJAA CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5)oc4C)CC3)c2c1 20213219 LBZVYHBDXOQBTK-UHFFFAOYSA-N 443.547 4.637 0 50 IJAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100625447 WJEMLNCWKCTCDS-OYUDYFSCSA-N 427.287 4.557 0 50 IJAA O=C(Nc1ccc2c(c1)CCO2)[C@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 195693728 WBOQOKMSLVSAGP-JYFHCDHNSA-N 426.516 4.740 0 50 IJAA Cc1ccccc1-c1noc(-c2cc(CN3C(=O)c4ccccc4C3=O)cc(C)c2O)n1 904569641 SPRQSMPWFIHVEL-UHFFFAOYSA-N 425.444 4.522 0 50 IJAA CC1(C)CC(=O)c2c(n(-c3ccc(Cl)cc3)c(O)nc2=NC(=O)Nc2ccccc2)C1 1776111229 HRFPHHYLOBUDRM-UHFFFAOYSA-N 436.899 4.519 0 50 IJAA O=C(O)c1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4n3C(F)F)cc2)c1 1875256697 GFBNVRBJNJTEKM-UHFFFAOYSA-N 443.431 4.597 0 50 IJAA CCN(Cc1ccc(F)cc1)C(=O)N[C@@H]1CCCN(c2ccc(Cl)c(Cl)c2)C1=O 1875319012 XGLBXDVSYXNDGB-LJQANCHMSA-N 438.330 4.860 0 50 IJAA COC(=O)c1ccccc1NC(=O)CSc1nc2cc(C(F)(F)F)ccc2s1 1107061 AFZPSCRFOAMYMX-UHFFFAOYSA-N 426.441 4.833 0 50 IJAA COc1ccc(O[C@H]2C(=O)N(c3ccc(C)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 1148001 PEIZQMVJGVIQOG-JWQCQUIFSA-N 433.504 4.865 0 50 IJAA CC[C@@H](O)C1CCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1 12315836 LKABCNPORWJEDX-XMMPIXPASA-N 437.559 4.978 0 50 IJAA COc1cccc(CCC(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c1 14987850 WCVWXUVUZHAZLU-HSZRJFAPSA-N 429.516 4.617 0 50 IJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)cc1 15768211 MWTSJZWLVACGLR-CJLVFECKSA-N 448.906 4.926 0 50 IJAA COc1cccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)CC2=O)c1 55168253 IRYQHTBKRXWADN-UHFFFAOYSA-N 445.441 4.526 0 50 IJAA O=S(=O)(NC[C@H](c1ccc(F)cc1F)N1CCCC1)c1ccc(-c2ccccc2)cc1 238936979 SRKRDYMEODCGPI-XMMPIXPASA-N 442.531 4.747 0 50 IJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(SC)cc5)no4)cc3CO2)cc1 263618116 RHRQBHYAUBHQNO-NRFANRHFSA-N 434.521 4.992 0 50 IJAA Cc1c(NC(=O)COc2ccc(Br)cc2)cccc1-c1nc2ncccc2o1 630099 CDOHGXATPXGOPQ-UHFFFAOYSA-N 438.281 4.978 0 50 IJAA CCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)cc1OCC 2192738 ROPFKOKQGBJXJR-UHFFFAOYSA-N 431.554 4.782 0 50 IJAA CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C)oc2c1 2345574 GIAWFXIWCCCBKI-ZDUSSCGKSA-N 431.282 4.861 0 50 IJAA biogenic CN(C(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)c1ccccc1 2503288 GKCWURFIYQPOTM-UHFFFAOYSA-N 439.231 4.812 0 50 IJAA O=C(O)C[C@H](Cc1ccc(F)c(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2575640 JMBTVCKRMLBMJH-INIZCTEOSA-N 437.442 4.889 0 50 IJAA Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(Cc1ccc(F)cc1)[C@@H]3c1cccc(O)c1 8612879 RCQYSSNKIUOLIK-HSZRJFAPSA-N 429.447 5.000 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CSc2ccncc2)c1 11665316 DMBCAUZZGJKNHE-VWLOTQADSA-N 429.545 4.838 0 50 IJAA CC(C)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20550391 JFOWWJJLSWEQRB-UHFFFAOYSA-N 434.605 4.906 0 50 IJAA Cc1cccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N(C)Cc2ccon2)c1 299765628 CAMVLOUKJURHCT-PKTZIBPZSA-N 439.556 4.516 0 50 IJAA Cc1c(-c2ccccc2)oc2c(C(=O)Nc3c(F)cccc3-n3cncn3)cccc2c1=O 2325726072 VEZYHMYBWICUHF-UHFFFAOYSA-N 440.434 4.741 0 50 IJAA CCOC(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 671238 DQXCKSGKJIWPFJ-UHFFFAOYSA-N 428.282 4.797 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)Nc1ccc(Cl)c(Cl)c1 695738 NZCQERKYAHIUJW-UHFFFAOYSA-N 443.337 4.895 0 50 IJAA O=C(CCSc1nnc(Nc2ccccc2)n1-c1ccccc1)NCc1ccccc1 1060090 WMMWYWJCUTXWDH-UHFFFAOYSA-N 429.549 4.810 0 50 IJAA Cn1nc(-c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1C(F)(F)F 2730914 JPYRUXRARNYLMY-UHFFFAOYSA-N 439.854 4.599 0 50 IJAA CCc1nnc(SCC(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)o1 11842492 RYUSOPSDNYNCDO-HXUWFJFHSA-N 435.549 4.513 0 50 IJAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)cc1F 12449113 PIKZCGGNFQTPOX-GOSISDBHSA-N 449.482 4.513 0 50 IJAA CN(CCc1ccccn1)Cc1ccc(OC[C@H]2CCCN(C(=O)C3CCCCC3)C2)cc1 14996846 RKQDYHKGJJSOCU-DEOSSOPVSA-N 449.639 4.954 0 50 IJAA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 16361624 BUTBJTBZJATRNS-QHCPKHFHSA-N 431.467 4.671 0 50 IJAA Cc1ccc2c(CN3CCN(Cc4nc(-c5ccccc5C)oc4C)CC3)cc(=O)oc2c1 20407882 OJINIGMRAADIRP-UHFFFAOYSA-N 443.547 4.691 0 50 IJAA CCc1nn2c(ncc3c(=O)n(-c4ccc(F)c(F)c4)ccc32)c1-c1ccc(OC)cc1 20734741 IJDCHOYPXRBUMQ-UHFFFAOYSA-N 432.430 4.550 0 50 IJAA Cc1ccc(SCc2cccc(C(=O)N3C[C@H](C(N)=O)Cc4ccccc43)c2)c(C)c1 484367424 IVDOAEIEMVPQGY-JOCHJYFZSA-N 430.573 4.900 0 50 IJAA CC(=O)O[C@@H]1C=C2C(C)=C[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 1857524281 SDHHPVPFUVQWKY-WLJATHLMSA-N 428.569 4.938 0 50 IJAA O=c1c(-c2cnn(-c3ccccc3)c2)c(C(F)(F)F)oc2c3c(ccc12)OCCCO3 795551 CSGWEAPZQSTATH-UHFFFAOYSA-N 428.366 4.826 0 50 IJAA CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1 1071129 ALVXTMYCWJINPJ-UHFFFAOYSA-N 427.913 4.875 0 50 IJAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1 3121887 KDVUKPVQKAFBHT-CQSZACIVSA-N 432.760 4.596 0 50 IJAA O=C(NCc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 8400467 QEHUTJISNCCAGU-RDJZCZTQSA-N 435.837 4.522 0 50 IJAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)Cc1ccccc1C 11786753 DPJGYAGWUGFFTC-UHFFFAOYSA-N 437.565 4.558 0 50 IJAA COc1cccc(C[C@@]2(CO)CCCN(Cc3ccc(CN4CCCCC4)s3)C2)c1 11816716 PWRAGLQNSKYOBG-VWLOTQADSA-N 428.642 4.560 0 50 IJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)Nc2cccc(Cl)c2)CC1 12074533 UUCXDCHHNMQTMI-UHFFFAOYSA-N 437.931 4.966 0 50 IJAA CC[C@@H](NC(=O)CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)C12CC3CC(CC(C3)C1)C2 12185969 XPBQKOYXKADBKL-MTMITBJLSA-N 440.603 4.908 0 50 IJAA CC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccc(Cl)cc1 12383367 CMORVICBSKYKGU-APEXYLGGSA-N 435.701 4.829 0 50 IJAA Cc1nn(C)cc1[C@@H](C)NC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606874 CEAAVKNONPRIJW-LLVKDONJSA-N 433.459 4.639 0 50 IJAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCC3)no2)cc1 32593960 BICZXIDXZKUIQT-OAQYLSRUSA-N 425.916 4.571 0 50 IJAA CC(C)CCN1CC[C@@H](N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)CCC1=O 39509775 YSAUPWXIHXWENX-BDYUSTAISA-N 425.661 4.792 0 50 IJAA O=C(COc1ccccc1Br)N1CCCC[C@@H]1c1nc(-c2ccccc2)c[nH]1 170605881 WIQVCHPYHOEWJE-LJQANCHMSA-N 440.341 4.972 0 50 IJAA O=C1C[C@H](NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)c2ccccc21 499016672 SWTOAPNHBVQCFW-JNHSIYEJSA-N 436.939 4.557 0 50 IJAA Cc1noc2nc(C(C)C)cc(C(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)c12 1775942506 WAYDHCHMXSSNKH-UHFFFAOYSA-N 446.551 4.743 0 50 IJAA C[C@@H]1CCC[C@H](OCc2cccc(NC(=O)C(=O)Nc3cn(C)nc3-c3ccccc3)c2)C1 1875317079 OLIKUQWJUUMBAB-GCJKJVERSA-N 446.551 4.760 0 50 IJAA O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1)[C@H]1CCCN(c2cnccn2)C1 2325720750 PVWZCGQSYRQJDC-HNNXBMFYSA-N 443.429 4.538 0 50 IJAA O=C(c1ccc2c(c1)OCCO2)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1 8598947 RTBPMABNOMPATE-UHFFFAOYSA-N 437.908 4.963 0 50 IJAA COc1cccc(C[C@@H](C2CCN(C(=O)CCC(C)C)CC2)N(C)C(=O)CC(C)C)c1 11871994 NOYVQUUGILXQSO-DEOSSOPVSA-N 430.633 4.786 0 50 IJAA O=C(c1ccccc1)[C@H]1CCCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1 11872961 XGVMYQJDBREZNN-QHCPKHFHSA-N 445.563 4.689 0 50 IJAA Cc1nc2ccccn2c1CN(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 11935820 JSJBOPYPXQAJMG-UHFFFAOYSA-N 428.467 4.786 0 50 IJAA C[C@H](CNC(=O)c1cccnc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 12099885 FKPUZFSDCPVJMM-OAQYLSRUSA-N 429.564 4.659 0 50 IJAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@H](NC1CCCC1)CC3 12333056 DANMVRNIDDQWEP-QGZVFWFLSA-N 447.526 4.915 0 50 IJAA Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)CCC4CCCC4)CC3)c2)s1 12752787 WRHXUBZAIVSAAN-UHFFFAOYSA-N 426.586 4.661 0 50 IJAA Cc1nn(C)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c1Br 17099460 CZEJWEXOGBLVKM-UHFFFAOYSA-N 435.391 4.668 0 50 IJAA CC(C)NS(=O)(=O)c1ccc2c(c1)C(C)(C)C[C@@H](c1cccc(Br)c1)N2 169055341 JIJWPFJOTYHESL-IBGZPJMESA-N 437.403 4.970 0 50 IJAA in-vitro O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1 222296445 DSBCAVQWOQYHBC-CCDWMCETSA-N 446.522 4.723 0 50 IJAA Cc1sc2nc([C@H](C)Nc3ccc(N4C[C@H](C)O[C@@H](C)C4)c(F)c3)[nH]c(=O)c2c1C 229572792 SVDPRXPJSIPVGF-OBJOEFQTSA-N 430.549 4.527 0 50 IJAA Cc1c(CCC(=O)N[C@H]2CCCc3c2[nH]c2ccc(F)cc32)c(=O)oc2c(C)c(O)ccc12 252488425 IRQUGDVLCARSNJ-NRFANRHFSA-N 448.494 4.862 0 50 IJAA Cn1ccc2cc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)ccc21 263586184 QZNRDYYNIHCZII-NRFANRHFSA-N 446.551 4.745 0 50 IJAA biogenic Cn1ncc2ccc(-c3noc(-c4ccc(NC(=O)c5cc(F)cc(F)c5)cc4O)n3)cc21 436928803 CGNKKCHCMSPWDQ-UHFFFAOYSA-N 447.401 4.526 0 50 IJAA O=C(Nc1cnc(C2CC2)nc1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 728478844 IROILGRZYCUFIK-UHFFFAOYSA-N 446.308 4.979 0 50 IJAA O=C(COC(=O)c1ccccc1NCCc1ccc(Cl)cc1)NCc1ccc(F)cc1 1775996358 AQJBNDYFCJBHFB-UHFFFAOYSA-N 440.902 4.607 0 50 IJAA CC(C)[C@@H](c1ccccc1)S(=O)(=O)NC(=O)c1cc2ccccc2n1CC(F)(F)F 2325861984 FGHDBBSBQUSVHY-IBGZPJMESA-N 438.471 4.661 0 50 IJAA O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O 1133305 BVTBXCMRCQKNJF-UHFFFAOYSA-N 433.467 4.797 0 50 IJAA CC(C)c1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1169810 HWRVFWZXBSMJIT-UHFFFAOYSA-N 448.894 4.887 0 50 IJAA O=c1/c(=C\c2ccc(OCc3ccccc3)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 1786980 NLYGFZKXFZRDNZ-KGENOOAVSA-N 445.931 4.598 0 50 IJAA CCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 4911866 RHLIFDGFLZBUMK-HNNXBMFYSA-N 429.513 4.609 0 50 IJAA CCOc1ccc(CCn2c(S)nnc2-c2cc(-c3ccc(C)cc3)[nH]n2)cc1OCC 8783448 OELRWSYPUXUTGA-UHFFFAOYSA-N 449.580 4.972 0 50 IJAA O=C(CCc1ccncc1)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 12320082 XDZAJUMLQUDKJX-UHFFFAOYSA-N 447.623 4.514 0 50 IJAA CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)c1cc(COc2c(F)cccc2F)on1 12572481 QJUJSRUUZCQPAL-DEOSSOPVSA-N 426.463 4.972 0 50 IJAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)OCCO4)c12 13961100 MCTVEMLVUDJPQH-UHFFFAOYSA-N 426.476 4.630 0 50 IJAA S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19840867 FYCGLUBOEFOORB-UHFFFAOYSA-N 446.576 4.674 0 50 IJAA CN1c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2C(=O)N2CCCCC[C@H]21 169766162 NATPBPBPWJMHNA-IBGZPJMESA-N 433.430 4.630 0 50 IJAA COc1cc(C)cc2c(C)c([C@H](C)NC(=O)C3CCC(OC[C@H]4CCCO4)CC3)oc12 1875391781 ORUAJQRGRHGBEM-DCCYDQLOSA-N 429.557 4.990 0 50 IJAA O=c1oc2c(cc(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc32)s1 645716 AGMBLTBTBRRXIZ-UHFFFAOYSA-N 436.308 4.571 0 50 IJAA CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccccc1OCC 710778 YTKWIWPHAHAQKM-UHFFFAOYSA-N 439.483 4.722 0 50 IJAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2F)cc1 979741 HMRIUOQTZQNZNI-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2Cl)c1 1128077 LKOAHRMYENGFMC-INIZCTEOSA-N 428.941 4.940 0 50 IJAA Cc1ccsc1[C@@H]1[C@H](Oc2ccc(Cl)cc2)C(=O)N1Cc1ccc2c(c1)OCO2 1422031 HEFRAVIBLFBWNT-PMACEKPBSA-N 427.909 4.970 0 50 IJAA O=C(N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2569521 VNMUACAZWGQRRL-OAQYLSRUSA-N 441.405 4.638 0 50 IJAA in-vitro COC(=O)c1c(NC(=O)CSc2c(F)c(F)c(F)c(F)c2F)sc(C)c1C 2769058 RWKAOFKBCWODED-UHFFFAOYSA-N 425.400 4.578 0 50 IJAA CCCCCCNC(=O)CSc1nnc(-c2cc(Br)cs2)n1CC 2791588 GNHGJCDDXAZRKX-UHFFFAOYSA-N 431.425 4.578 0 50 IJAA COc1ccc(Cl)cc1NC(=S)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1 2858098 LZPRGRZEGCXKGX-UHFFFAOYSA-N 441.866 4.816 0 50 IJAA C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2ccccc2N(C)C)CC1 11882112 LJRPXGWNCKXQLO-XBXARRHUSA-N 427.552 4.658 0 50 IJAA CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1ccc3ncccc3c1)CC2 12098695 WTRSSFIGDCDFFC-FTJBHMTQSA-N 443.591 4.611 0 50 IJAA O=C(NC[C@@H]1Cc2cc(F)cc(-c3cncnc3)c2O1)C1(c2ccccc2)CCCCC1 12098708 XIHPGQQDPVULMF-QFIPXVFZSA-N 431.511 4.605 0 50 IJAA FC(F)(F)c1cccc(Cc2noc(CN3CCC[C@@H](OCc4ccccc4)C3)n2)c1 12297534 DMTNHJJYJGBAMJ-HXUWFJFHSA-N 431.458 4.860 0 50 IJAA CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(C(C)=O)s2)C1 12298655 NTABRVYRTJHUDO-JOCHJYFZSA-N 433.957 4.632 0 50 IJAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 17097297 JEJJOQZNBBUOKE-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 17098434 VAFLIWGNGCIQOP-CVEARBPZSA-N 433.501 4.951 0 50 IJAA Clc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1Cl 19799183 NCTPFNXFPVJBQH-UHFFFAOYSA-N 435.380 4.699 0 50 IJAA CCCCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Cl)cc2)c1 334156959 FCIVOXBAMIWHDG-UHFFFAOYSA-O 442.952 4.793 0 50 IJAA CCOC(=O)c1sc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(C(=O)OCC)c1C 648262 WOROXOUINXHHSD-UHFFFAOYSA-N 444.336 4.898 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1OC 881507 YZFGUKMBYMFCKP-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA CC(C)Oc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 1124340 ATFIQQNRLHPXNP-CXUHLZMHSA-N 435.705 4.987 0 50 IJAA CCc1sc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1Br 2800453 FTHDIDKLXHFZCF-UHFFFAOYSA-N 425.315 4.517 0 50 IJAA CCCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)OCC)CC(C)(C)OC3)cc1 2817558 MKRCNJPACMCRJI-UHFFFAOYSA-N 431.554 4.746 0 50 IJAA COc1cc(CN2CCC[C@@H](C)C2)ccc1OCCCNC(=O)c1cccc(Cl)c1 11871764 QAHHUZFMSQMGIB-GOSISDBHSA-N 430.976 4.779 0 50 IJAA CCn1nc(C)c(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)c1C 11878436 IBSMIXDKWMJVCU-OAQYLSRUSA-N 436.566 4.925 0 50 IJAA CC(C)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccc(N(C)c4ccccc4)cc3)CC2)O1 11912865 APJPARKXTCIFEY-VWLOTQADSA-N 435.612 4.740 0 50 IJAA COc1cccc([C@@H]2CCCN2C(=O)c2cc(COc3cccc4cnccc34)on2)c1 12300846 HRGCGGQQIJDGII-QHCPKHFHSA-N 429.476 4.788 0 50 IJAA O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)[C@@H]1CC(c2c(F)cccc2F)=NO1 170618700 NULNGZVKBUOTJF-FQEVSTJZSA-N 442.466 4.504 0 50 IJAA COC(=O)C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257348205 CDAUSDISIHTTHK-KGFPYENLSA-N 446.584 4.746 0 50 IJAA O=C(Nc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848592 MPHZQSVSCAIISE-UHFFFAOYSA-N 435.768 4.855 0 50 IJAA CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)c1ccc(OC)cc1 916102 NMPYNQVINKWWAJ-UHFFFAOYSA-N 431.945 4.822 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1 1130712 VWQXRTXWFPMFHU-UHFFFAOYSA-N 426.885 4.986 0 50 IJAA aggregator CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2c2ccc(OCC)cc2)cc1 2762201 NDXGAVFCTCHOCE-BJKOFHAPSA-N 431.488 4.798 0 50 IJAA CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)c1 2875271 RNFUCPOOSPDBPC-UHFFFAOYSA-N 441.597 4.847 0 50 IJAA Cc1ccc(C(=O)NCCSC2CCCCC2)cc1S(=O)(=O)Nc1ccccc1 2879702 QHASLXPCBRHWSR-UHFFFAOYSA-N 432.611 4.592 0 50 IJAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3124802 URNIXAPWWFMOAK-INIZCTEOSA-N 432.804 4.985 0 50 IJAA COc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 8594268 WKXOPQGHAXBUEW-GOSISDBHSA-N 449.503 4.619 0 50 IJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2csc(C)n2)O3)s1 12047449 QAYVHIHDLLGGOI-MRXNPFEDSA-N 446.981 4.698 0 50 IJAA Fc1ccc(-c2n[nH]cc2CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1 12317515 RPWWUWYKWALWHU-RUZDIDTESA-N 440.607 4.851 0 50 IJAA COc1cc2c(NCc3ccco3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC 16134282 FLTRXZIRIJXALZ-UHFFFAOYSA-N 432.476 4.949 0 50 IJAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20367844 DKQSLWRRTZCZJV-UHFFFAOYSA-N 437.590 4.945 0 50 IJAA COc1cc(OC)c(CN2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c(OC)c1 32511586 SJTUTRDGJYFSKZ-HNNXBMFYSA-N 443.494 4.760 0 50 IJAA COc1cc(C(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@H]2C)nn1C 475489983 XHHVKUVZXRNUHT-RHSMWYFYSA-N 434.927 4.912 0 50 IJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@]4(CCc5ccccc5O4)C3)ccc21 810817606 GYCWMTYQQPGACX-LEAFIULHSA-N 439.511 4.751 0 50 IJAA Cc1cc(C)nc(SCc2ccc(C(=O)NC[C@@H]3CCN(c4ccccc4C)C3)o2)n1 825130609 CJYAADIORIDOSY-IBGZPJMESA-N 436.581 4.543 0 50 IJAA Cc1cc(-c2cc(C(=O)Nc3cccc(Cn4ccnc4)c3)c3c(C)noc3n2)c(C)o1 1875258597 QKTLYSZELZEFQE-UHFFFAOYSA-N 427.464 4.905 0 50 IJAA Cc1c(Br)ccc2[nH]c(C(=O)NCc3nn(-c4ccccc4)c4c3CCC4)cc12 1875310953 HODQYGSPXRGZQF-UHFFFAOYSA-N 449.352 4.843 0 50 IJAA O=C(Nc1ccc(N2CCOCC2)cc1C(=O)O)c1ccc(-c2ccc(Cl)cc2)s1 1875343801 VEZWBNHVJVNKHU-UHFFFAOYSA-N 442.924 4.856 0 50 IJAA Cn1cc(C(=O)N[C@@H](c2ccccc2)c2ccc3c(c2)CCCO3)c(Cc2ccccc2)n1 2325825451 QGLSJKJRBXEMSK-MHZLTWQESA-N 437.543 4.855 0 50 IJAA CCOc1ccc(NC(=O)c2cc(CC(=O)O)c(-c3ccc(OC)c(OC)c3)s2)cc1 787749 CSFGZNZANYAARC-UHFFFAOYSA-N 441.505 4.710 0 50 IJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Br 847726 BURZUUCXAXHIAD-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1c(Cl)cccc1Cl 1156269 UZRNSJAZXXUZKH-SFHVURJKSA-N 436.364 4.824 0 50 IJAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCCCCC1 1173079 MXKOPVRVTLGCNG-UHFFFAOYSA-N 441.380 4.591 0 50 IJAA O=C(NCCC(c1ccccc1)c1ccccc1)c1cc2c(=O)n3ccccc3nc2s1 2722859 CESRLYWPSGJZGR-UHFFFAOYSA-N 439.540 4.861 0 50 IJAA O=c1c2ccccc2nc(SCc2cccc(Cl)c2)n1CCn1cc(Cl)cn1 2733750 CYCLLISWYNKRKW-UHFFFAOYSA-N 431.348 4.892 0 50 IJAA CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(Cc2cccnc2)CC1 12034959 BKMVRENEIQCQFH-HSZRJFAPSA-N 439.506 4.548 0 50 IJAA O=C(c1cccnc1)N1CCC[C@@H](COc2ccc(CN3CCc4ccccc4C3)cc2)C1 12326834 ONLJCJVJHXILDN-HSZRJFAPSA-N 441.575 4.571 0 50 IJAA CCOc1ccc(C(=O)N(Cc2nc(-c3ccc(OC)cc3)no2)C(C)C)cc1OCC 12654418 WXGWZZWQZDOPEW-UHFFFAOYSA-N 439.512 4.593 0 50 IJAA Ic1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1 95802923 QNCJCRXIYSCNSK-UHFFFAOYSA-N 437.284 4.723 0 50 IJAA COc1cc(-n2cccc2)c(Cl)cc1C(=O)Nc1c(C)cccc1C(=O)N1CCCC1 110119304 NXXXVBKZZFLLPR-UHFFFAOYSA-N 437.927 4.936 0 50 IJAA Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)noc4C)c(Cl)c3C2=O)c(=O)[nH]1 217956943 PDKDOPJQPKXNCT-UHFFFAOYSA-N 446.334 4.769 0 50 IJAA Cc1cc(=O)c(C(=O)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 299768152 JQMAKXVGNXKRQN-SFHVURJKSA-N 432.423 4.647 0 50 IJAA Cc1cc2nc(N3CCC(N(C)Cc4ccc5nccnc5c4)CC3)nc(C)c2cc1C 299785575 KNPJGBMGRYSVKE-UHFFFAOYSA-N 426.568 4.599 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 678187 MQVWCALHBVXTII-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)sc2c1CCCC2 1171411 JUFRIKGLWYKAHN-UHFFFAOYSA-N 446.594 4.718 0 50 IJAA O=C(NC1CCCCC1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 2812456 AJGVJQWXBLYQIC-UHFFFAOYSA-N 427.353 4.857 0 50 IJAA COc1ccc(CCN2C(=O)O[C@](C)(CC(C)(C)c3ccccc3)[C@@]2(C)O)cc1OC 4727310 SVSSBZAQWDRMDK-JWQCQUIFSA-N 427.541 4.534 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)CCn2ccnc2C)cc1F 11664628 TYKKPWIZVNEJES-UHFFFAOYSA-N 433.531 4.632 0 50 IJAA O=C(CCC1CCN(Cc2cc3ccccc3o2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 11813536 WPKDDBGLLIRLCS-VWLOTQADSA-N 445.607 4.816 0 50 IJAA COc1ccc(CN2CCC(CO)(CCCc3ccccc3)CC2)cc1Cn1cccn1 15079370 SAHSDKGXGXADCY-UHFFFAOYSA-N 433.596 4.537 0 50 IJAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C)C4)cc1 19883624 GYXPPGLQRCZYBB-UHFFFAOYSA-N 449.601 4.736 0 50 IJAA CCOc1ccc(N2C(=O)C[C@@H](Sc3nc4ccc(OCC)cc4s3)C2=O)cc1 100113125 SDFIPMIGUKEEOE-GOSISDBHSA-N 428.535 4.518 0 50 IJAA Cc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(I)cc1)N2 100716852 JJPVKLOYBZUDFZ-KRWDZBQOSA-N 448.695 4.901 0 50 IJAA O=C(N[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1ccccc1Br 169753757 PWVIGAQEBDWILL-OAHLLOKOSA-N 445.748 4.501 0 50 IJAA CCOc1ccc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4C)CC3)ccc2c1 225542397 SHDJAWCECYQRNZ-UHFFFAOYSA-N 444.984 4.711 0 50 IJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC4(CC3)OCc3ccccc34)ccc21 759954205 YKUYFFBGBJZNHP-RUZDIDTESA-N 439.511 4.803 0 50 IJAA C[C@H](c1ccccc1)N(C(=O)CC1(Cn2cnnn2)CCCCC1)[C@H]1CCOC(C)(C)C1 888103940 MMRFRZDMHSAVJN-IRLDBZIGSA-N 439.604 4.561 0 50 IJAA COc1ccnc2c(NC(=O)N3CCN(Cc4cccc5ccccc45)CC3)cccc12 1875331445 HUZDJRBXUCADEE-UHFFFAOYSA-N 426.520 4.746 0 50 IJAA CCO[C@@H](C)c1nc(COc2ccc(Br)cn2)n(-c2cc(C)cc(C)c2)n1 1875349029 KLABSPSXTCVYCL-HNNXBMFYSA-N 431.334 4.718 0 50 IJAA COc1cccc(/C=C/C(=O)Nc2cccc(COC(=O)C[C@@H](C)c3ccncc3)c2)c1 2325707722 WEOOJUMNILISFH-JBVUFVISSA-N 430.504 4.979 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1sc2ccccc2c1Cl 670950 PFVKQMDMVNGCCE-UHFFFAOYSA-N 434.970 4.982 0 50 IJAA NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1 1063717 KONQFIZPVMWACN-UHFFFAOYSA-N 444.818 4.519 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2)cc1 1145688 WJSKUXRJZCRRHE-UHFFFAOYSA-N 444.560 4.742 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)cc3n2)cc1 1216592 LVNGUJKMPBEREM-UHFFFAOYSA-N 432.446 4.828 0 50 IJAA CCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 2911820 AGRRYOMGBCYTTC-GOSISDBHSA-N 428.901 4.926 0 50 IJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@@H](c1ccc(OC)cc1)C2 8594182 HVYXGUTYGSTPIC-SFHVURJKSA-N 433.504 4.712 0 50 IJAA C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccnc4)nc4ccccc34)c2C(N)=O)C1 13321891 OXKKFMLILYWBHQ-AWEZNQCLSA-N 442.544 4.834 0 50 IJAA O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H]1Cc2cc(F)cc(-c3cncnc3)c2O1 14987463 YXXWQBFFLNUUIZ-DEOSSOPVSA-N 439.490 4.612 0 50 IJAA CN(Cc1csc(-c2cccs2)n1)Cc1c(C(=O)N(C)C)nc2ccc(Cl)cn12 19225159 NMWMMZVXFNLANI-UHFFFAOYSA-N 446.001 4.507 0 50 IJAA Brc1cncc(NCC2(c3cccc(Br)c3)CCOCC2)c1 462374553 XXXKZVZYYNTUBI-UHFFFAOYSA-N 426.152 4.767 0 50 IJAA C[C@H](NC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)c1ccc(NC(N)=O)cc1 480320422 OJOHJNJZIFBPAL-HNNXBMFYSA-N 445.548 4.837 0 50 IJAA CC[C@@H]1CCCC[C@@H]1C(=O)NC[C@H]1[C@@H](C2CC2)CCN1c1cc(Cl)nc(C2CC2)n1 1875337382 YMYGMJYTZWPESC-XCLNPWKQSA-N 431.024 4.945 0 50 IJAA O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O 538492 KVSKGMLNBAPGKH-UHFFFAOYSA-N 449.924 4.932 0 50 IJAA biogenic,in-man Cc1cccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1 879978 NDDWRMDMHYOTTK-UHFFFAOYSA-N 448.466 4.848 0 50 IJAA Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)c(C)c2c1 1128896 MTPRIXVIKGKWOE-OAHLLOKOSA-N 438.549 4.761 0 50 IJAA CC(C)c1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2958132 BFZFUGMTNTUBII-FQEVSTJZSA-N 436.577 4.883 0 50 IJAA CCn1nc(C(C)C)cc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccccc2Cl)C1 12112072 BBRXNDUQOFFYEM-GOSISDBHSA-N 445.007 4.629 0 50 IJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccccc1N(C)C 12434955 LXSRULMABZGLIZ-FQEVSTJZSA-N 447.545 4.798 0 50 IJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H]3CCc4ccccc4C3)cnc2n1CCC(C)C 14536495 SHVPPUOGELKOAY-HXUWFJFHSA-N 448.567 4.797 0 50 IJAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 16269007 PMQJYQDVTOCYHR-CYBMUJFWSA-N 448.894 4.769 0 50 IJAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cnc(SC)nc3)CC2)c1 19537347 LFUMBFVMRMRAPG-UHFFFAOYSA-N 448.592 4.725 0 50 IJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2OC)c1 25783015 DTWIAOWCRRLBAN-HFZDXXHNSA-N 446.503 4.963 0 50 IJAA COc1ccc(-c2nc3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)ccc3[nH]2)cc1 26734701 ZEEIKPHYGCYRRH-UHFFFAOYSA-N 438.535 4.534 0 50 IJAA CN(C)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21 31880485 ZXIGBGZXNGBWJY-AREMUKBSSA-N 433.983 4.971 0 50 IJAA Cc1cc(C)c(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)c(=O)[nH]1 46104020 XJXHLVZEULLKLF-UHFFFAOYSA-N 449.639 4.640 0 50 IJAA CN(Cc1ccccc1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 55369434 QZXZCBPKTQWVIN-UHFFFAOYSA-N 444.966 4.818 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 101078858 DXFAMYRPYYQBOG-ZNZDAUKMSA-N 441.325 4.627 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H]([C@@H]4CCCO4)C3)c12 1875317519 ANXFIHFLEZPIMH-BEFAXECRSA-N 445.441 4.858 0 50 IJAA O=C(Nc1ccc2c(c1)COC2)[C@@H]1CC[C@@H](n2cc(-c3ccc4cnccc4c3)nn2)C1 1875353104 JOAAMJFOIXKASK-WZONZLPQSA-N 425.492 4.503 0 50 IJAA C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)c1ccccc1 670117 VMBKRTFEOCVFOK-AWEZNQCLSA-N 433.847 4.569 0 50 IJAA CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)cc1 1104444 MEBRNXITQHSUSE-UHFFFAOYSA-N 432.505 4.837 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1 1173151 XTPFNRAKMSASJI-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cc3ccccc3OC)cc2)no1 2849053 XVHCVPZPMZIXKS-UHFFFAOYSA-N 429.476 4.992 0 50 IJAA CSc1nnc2c(n1)O[C@H](/C=C/c1ccccc1)Nc1ccc(Br)cc1-2 2882706 GSSZMNRVNHVZPZ-OJXHRBAXSA-N 427.327 4.867 0 50 IJAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 9225117 KXAMWWYDYKIGQJ-UHFFFAOYSA-N 440.377 4.634 0 50 IJAA COC(=O)c1sc2nc(CN3CCCCCC3)ccc2c1NC(=O)c1ccc(F)cc1 11979089 SRROJXKXLFVHSW-UHFFFAOYSA-N 441.528 4.850 0 50 IJAA O=C(c1cc(C2CC2)nc2ccccc12)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 12448038 OZWKILAQJCTYQR-LJQANCHMSA-N 429.520 4.600 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2csc(C(C)=O)c2)CC1 12472763 BLRGJXILCGSXPW-UHFFFAOYSA-N 442.625 4.970 0 50 IJAA C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)COc4ccccc4)ccc32)C1 55551703 FSNOBVVHWRVNFJ-IBGZPJMESA-N 426.520 4.631 0 50 IJAA CCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccnc3)C[C@@H]21 169685679 QEUZMNUHHDHPTM-URXFXBBRSA-N 429.476 4.509 0 50 IJAA COCc1nc(N2C[C@H](SC)[C@H](N3CCCC3)C2)c2c(-c3ccccc3)csc2n1 230217983 CXZJHOUBQYFCAS-MOPGFXCFSA-N 440.638 4.521 0 50 IJAA CN1C[C@]2(CCCN(Cc3cccc(OCc4c(F)cccc4Cl)c3)CC2)OC1=O 823753950 FMYTZBGAEICKHZ-HSZRJFAPSA-N 432.923 4.865 0 50 IJAA O=C(Cc1ccc(NC(=O)N2CCc3c(ccc(Cl)c3Cl)C2)cc1)N1CCCC1 1875252770 OEAVDINHPQVTMH-UHFFFAOYSA-N 432.351 4.749 0 50 IJAA O=C(Nc1ccc(NC(=O)c2ccc(-c3cnccn3)cn2)cc1)c1ccc(Cl)cc1 2325721275 FYKYEHVAMHZXFJ-UHFFFAOYSA-N 429.867 4.697 0 50 IJAA COC(=O)/C=C/c1ccc(OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c(OC)c1 2325729490 CYLSKKTYAZDRAY-MKICQXMISA-N 449.434 4.827 0 50 IJAA COc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3)n2)cc1OC 1066739 WDAFIWFDHZOXJB-UHFFFAOYSA-N 449.326 4.607 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cc2ccccc2o1 1068041 KCNGQCDECXHTFM-UHFFFAOYSA-N 431.517 4.709 0 50 IJAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2ccccc2)nc2ccccc12 2867630 HZCDRRZSFIDJSM-UHFFFAOYSA-N 437.499 4.627 0 50 IJAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc(OC)c1OC 9559832 BHXWZYRMBFHWMU-QGZVFWFLSA-N 449.503 4.619 0 50 IJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H]2C[C@@H]4C=C[C@H]2C4)O3)s1 11784047 WARQOMWQFZMFNJ-BODMPHMZSA-N 427.953 4.903 0 50 IJAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccccc3C(F)(F)F)CC2)O1)c1ccccc1 11966695 FIRKHFSSIFRDAM-FQEVSTJZSA-N 432.486 4.649 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cccc4cccnc34)C2)c(OC)c1 12596102 YKDNCLGCGCSJIF-HXUWFJFHSA-N 447.579 4.561 0 50 IJAA O=C(Nc1sccc1C(=O)N1CCOCC1)[C@@H](Sc1ccccc1)c1ccccc1 16400542 SHXPQYVXJFDMKI-FQEVSTJZSA-N 438.574 4.693 0 50 IJAA Cc1ccc([C@H](C)NC(=O)c2cn(C)nc2C(=O)N[C@H](C)c2ccc(C)cc2C)c(C)c1 20617178 XPEKGECMVYQYNX-VQTJNVASSA-N 432.568 4.636 0 50 IJAA Cc1ccc(-n2cnnc2SCC(=O)N[C@H]2CCOc3c(Cl)cccc32)cc1Cl 170592138 LDPXWZITILZRBF-KRWDZBQOSA-N 449.363 4.615 0 50 IJAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1 263618962 WGXYNWCPIMFUKY-QGZVFWFLSA-N 441.260 4.773 0 50 IJAA O=C(Nc1cccc(-c2nc(-c3ccc(F)cn3)no2)c1)c1ccc(Br)cc1 460644655 DRIYHXHPSHIYGN-UHFFFAOYSA-N 439.244 4.953 0 50 IJAA O=C(N[C@@H](c1cccc(F)c1)c1cccc(Cl)c1)c1ccc2nnc(C(F)F)n2c1 1323839358 ZTXWKHZCSISUJF-GOSISDBHSA-N 430.817 4.979 0 50 IJAA O=C(NC1CCCCC1)[C@@H](c1ccccn1)N(Cc1ccccc1)C(=O)c1ccccc1 1875362548 JRLPLSBDKMAGHN-RUZDIDTESA-N 427.548 4.914 0 50 IJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCC2=CCCCC2)cc1 1139243 SPTHSJFTYXMQQI-UHFFFAOYSA-N 447.000 4.927 0 50 IJAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 2294917 SBTOVYDXPWSFFK-MUUNZHRXSA-N 438.527 4.804 0 50 IJAA Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCCC4)sc3c2)cc1 2818984 MTRCKIHEFDCUDS-UHFFFAOYSA-N 425.579 4.962 0 50 IJAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCc1ccc(Br)cc1 2861009 NQGHKAHKEBRIPK-UHFFFAOYSA-N 445.386 4.591 0 50 IJAA CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 6491953 OYHDLZPTESEXQA-WOJGMQOQSA-N 431.897 4.518 0 50 IJAA O=C(c1cccc(C(F)(F)F)c1)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 11787512 JJJAFUXFQKGDJB-IBGZPJMESA-N 444.457 4.779 0 50 IJAA COc1ccc(C(=O)CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)cc1 11821338 FPRHQROPSCAWOB-MHZLTWQESA-N 439.515 4.709 0 50 IJAA CC(C)c1c(C(=O)N2CCCC[C@H]2c2cccnc2)cnn1-c1nccc(-c2ccco2)n1 12080186 KRQPNKONTZXOMH-NRFANRHFSA-N 442.523 4.808 0 50 IJAA COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)c1cccc(Cl)c1 14888945 MPAYPGXJPHMNJK-UHFFFAOYSA-N 431.945 4.829 0 50 IJAA O=C(NCc1ccc2sccc2c1)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 15073820 NQXRYFPWRMNUBM-LJQANCHMSA-N 426.969 4.652 0 50 IJAA O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCCCC1)c1ccccc1 16115766 QNWULPADUFTVIW-CAPFRKAQSA-N 427.342 4.623 0 50 IJAA Cc1cc2oc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1C 16293275 PROJUEFPEGRNIL-GOSISDBHSA-N 445.968 4.841 0 50 IJAA Cc1ccc(SCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 16310988 YOPKCEIOYIPPIM-UHFFFAOYSA-N 440.590 4.626 0 50 IJAA COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(-c3ccccc3)n2)s1 20256620 OSERRNMABXISPS-UHFFFAOYSA-N 436.537 4.942 0 50 IJAA CCCOc1cccc(C(=O)/N=c2\ccc(C)cn2C(=O)c2cccc(OCCC)c2)c1 20572987 GKNIUFRVYXEAMH-SOYKGTTHSA-N 432.520 4.804 0 50 IJAA CCN1CCC[C@@H]1CNC1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 32519391 QNWYQHPLYUJFOX-XMMPIXPASA-N 441.019 4.635 0 50 IJAA COc1ccccc1-n1cc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cn1 42972112 COYYBDLZFIZOFR-GOSISDBHSA-N 449.505 4.929 0 50 IJAA Cc1ccc(C(=O)[C@H](C)Oc2ccc(Cl)cc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239433944 YUGKDERICMXFTB-QDUSEVNMSA-N 435.907 4.610 0 50 IJAA CCOC(=O)c1cnc(N[C@@H]2CC23CCC(NC(=O)[C@H]2CCCC[C@@H]2C2CC2)CC3)s1 1875336783 MOZAFEQYHBNHGL-QUALBDPPSA-N 445.629 4.766 0 50 IJAA COC(=O)CCOc1ccccc1NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325738942 GWHDERACMNBARH-PKNBQFBNSA-N 436.439 4.607 0 50 IJAA C[C@H]1c2cccc(Br)c2CCN1C(=O)C12CC3(N)C[C@@](C)(C1)C[C@@](C)(C3)C2 2325827260 ALVOMZASNYHWEL-SLEAPJQXSA-N 431.418 4.973 0 50 IJAA CC[C@H](C)C(=O)Nc1cccc(CNC(=O)c2ccc3c(Br)cncc3c2)c1 2325840156 RIOUIXBBIYCNPF-AWEZNQCLSA-N 440.341 4.912 0 50 IJAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@H]1c1nccs1 2356096825 WHKBHQYACSQPQG-FPOVZHCZSA-N 439.606 4.894 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(c1ccccc1)c1ccccc1 670909 XUWQRGYVMLSTGC-UHFFFAOYSA-N 434.561 4.632 0 50 IJAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1ccccc1C 678522 ZWESGELPJMHEOL-UHFFFAOYSA-N 435.940 4.818 0 50 IJAA Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 683427 MCTIPMDEVRDKFX-UHFFFAOYSA-N 442.968 4.521 0 50 IJAA O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(F)cc1 1096575 NIBAGCCDVVVRCI-JOCHJYFZSA-N 447.491 4.894 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1 1185454 SUZNITQZRLFVQQ-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccncc2)cc1 1476601 FCLGQZNBSXSNHU-UHFFFAOYSA-N 429.549 4.985 0 50 IJAA CCN(CC)C(=O)c1sc2ncn3nc(-c4ccccc4Br)nc3c2c1C 2792535 SRZPWUWKKGIIQM-UHFFFAOYSA-N 444.358 4.559 0 50 IJAA Cc1ccc(CNc2ncnc3sc(C(=O)NC[C@H]4OCCc5ccccc54)c(C)c23)o1 12124397 JMQGXCKHEQTQEX-LJQANCHMSA-N 448.548 4.557 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2csc(SC)n2)CC1 12302601 YUHHGIVGWXCROS-UHFFFAOYSA-N 447.670 4.884 0 50 IJAA COc1cc(CN2CCCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)cc(Cl)c1O 20118941 VQKQSIGWYDMFHJ-UHFFFAOYSA-N 440.975 4.635 0 50 IJAA Cc1cc(=O)c(C(=O)N2C[C@H]3CC[C@H]2C3)c2n1-c1ccccc1S[C@H](c1ccccn1)C2 104359743 VEUFABIDVCQFAF-XFAGBWLFSA-N 443.572 4.555 0 50 IJAA O=C(NCCCc1nc2ccccc2s1)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1 247449815 ZLUOUMKUVOBBAS-FCEUIQTBSA-N 447.604 4.819 0 50 IJAA COc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)c(OC)c1 263615105 AOWKTIPMVCSUSK-FQEVSTJZSA-N 438.871 4.542 0 50 IJAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2ccccc2Cl)c1 1775965170 WGEPAXQVOSXNPP-UHFFFAOYSA-N 447.922 4.897 0 50 IJAA COc1ccc([C@H](CC(=O)NCCc2nc(C)cs2)c2ccc3cccnc3c2O)cc1 1776111171 CWXQOHLBAIBVDS-NRFANRHFSA-N 447.560 4.595 0 50 IJAA CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 1848443748 YHGXHXTZNBXLKF-SFSIPYPSSA-N 430.629 4.877 0 50 IJAA O=C(c1csc([C@@H]2CCCO2)n1)N1CCc2cc(OCc3cccc(F)c3)ccc2C1 2325826769 MGIGNLYEYFECKW-QFIPXVFZSA-N 438.524 4.911 0 50 IJAA O=C(CN1CCN(CC2CC2)c2ccccc21)N(CCc1ccccc1)Cc1ccccc1 2325863681 STBAHVBIQQVZPQ-UHFFFAOYSA-N 439.603 4.995 0 50 IJAA Cc1ccccc1-c1cc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c2ccccc2n1 654033 QPYMSMPHYHPJJW-QFIPXVFZSA-N 431.389 4.631 0 50 IJAA COc1ccccc1OCC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1 848373 GEMZPEUMGBPVTO-UHFFFAOYSA-N 433.327 4.523 0 50 IJAA Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c2c1 1073862 LQZAGTJXVKPVFZ-UHFFFAOYSA-N 430.533 4.943 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(Cl)cc2)cc1 1169204 KFTXLEDLABUIPZ-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCN(CCn1cccn1)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 12093076 SRMBWFDBTHRXRB-UHFFFAOYSA-N 447.023 4.588 0 50 IJAA CCN1C[C@H](CN(C)Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1=O 12223778 RZFVNWOUCKZLIS-NRFANRHFSA-N 442.563 4.645 0 50 IJAA O=C(Nc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 12360152 GNTAHQNMPOFUAG-UHFFFAOYSA-N 441.531 4.688 0 50 IJAA O=C(/C=C/c1ccccc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12753376 DPHJXKQMSVYHJX-GHUVJGFRSA-N 444.619 4.587 0 50 IJAA CCCCn1nc(C)c2c(C(=O)Nc3cc(C)n(Cc4ccccc4C)n3)cc(C)nc21 13961394 GKFNHBRETFXQFQ-UHFFFAOYSA-N 430.556 4.962 0 50 IJAA COc1ccc2c(C)c(C(=O)N[C@@H]3CCCN(c4ccc(C(F)(F)F)cn4)C3)oc2c1 19720357 IYDQLDLBCHLEFL-OAHLLOKOSA-N 433.430 4.562 0 50 IJAA COc1ccc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)cc1OCc1ccccc1 23282066 RRCVCIOVKDKJIV-UHFFFAOYSA-N 430.548 4.799 0 50 IJAA CCN1CCC[C@H]1CNC1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 32519392 QNWYQHPLYUJFOX-DEOSSOPVSA-N 441.019 4.635 0 50 IJAA COc1cccc(CN2CCC[C@]3(CCN(Cc4cccc5cccnc45)C3)C2)c1OC 67934308 CUMACYYYNSQFSL-MHZLTWQESA-N 431.580 4.740 0 50 IJAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2nccnc2c1 240756939 HVPAETZWCKJAIG-FQEVSTJZSA-N 434.546 4.540 0 50 IJAA O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1 334156950 CJMQVXXIEVALCF-UHFFFAOYSA-O 440.508 4.600 0 50 IJAA Cc1sc(-n2cccc2)nc1C(=O)Nc1nc(-c2ccc3c(c2)OCCCO3)cs1 952962581 DDLJUYRQEKKPMO-UHFFFAOYSA-N 438.534 4.779 0 50 IJAA CC(C)(C)C1CCC(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)(n2cccc2)CC1 1775938190 HHUBVOMUZLNONT-CIMDRLKLSA-N 435.612 4.617 0 50 IJAA CC[C@@H](NC(=O)C(=O)Nc1ccc(-n2ncc3ccccc32)cc1)c1cc(C)cc(OC)c1 1875327743 JELNECBGDPWSRR-HSZRJFAPSA-N 442.519 4.549 0 50 IJAA Cc1cc(NC(=O)CCc2ccccc2CN)c(C(=O)N[C@@H](C)c2ccccc2)cc1F 1875340915 ZCJIBWNUWYRVTQ-SFHVURJKSA-N 433.527 4.655 0 50 IJAA C[C@@H]1CC[C@@](C(=O)O)(n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1C 2325821020 UGFDYIDEEYOAAI-XIZWVBILSA-N 436.356 4.614 0 50 IJAA Cc1ccnc(SCC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)n1 1111641 IBQUPGSMNRZQFX-UHFFFAOYSA-N 438.578 4.708 0 50 IJAA O=C(Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1)c1ccc(Cl)cc1 1116075 JLFUZORBDUPSCF-UHFFFAOYSA-N 431.970 4.917 0 50 IJAA CCCCNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 2757620 ZTPBHMKQJYTDFV-HIFRSBDPSA-N 445.283 4.836 0 50 IJAA COc1cccc2cc(-c3nnc(SCC(=O)Nc4cccc(SC)c4)n3C)oc12 2860681 JJIJMPOEMVGLKM-UHFFFAOYSA-N 440.550 4.690 0 50 IJAA COc1cc(OC)c(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)cc1Cl 8619087 LVXMRBGVLHVBKT-JOCHJYFZSA-N 436.895 4.693 0 50 IJAA CCN(Cc1ccncc1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12308116 XDYUJSKWEXSHBB-UHFFFAOYSA-N 443.591 4.830 0 50 IJAA Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(N[C@H](C)c3cccs3)c12 12513017 LCNRWDCFDIWNPL-OAHLLOKOSA-N 437.594 4.944 0 50 IJAA Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 19731622 SEMYESNRFJUOCS-OAQYLSRUSA-N 431.536 4.873 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 239403272 RRMPMONTFVXXLA-DJIMGWMZSA-N 444.597 4.541 0 50 IJAA O=C1C[C@H](c2cccc(O)c2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253396170 AVKNTZRIJBHQFS-MRXNPFEDSA-N 434.831 4.966 0 50 IJAA biogenic CC[C@H](NC(=O)NCc1cccc(-c2cccnc2)c1)[C@H](O)c1c(F)cccc1Cl 2325738546 QLEAIIBQYCWYJO-UNMCSNQZSA-N 427.907 4.853 0 50 IJAA O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 668528 OUBBDBIYHYGTTF-UHFFFAOYSA-N 430.367 4.950 0 50 IJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3N2)c1 884188 NYAPBWFNFGQALT-DLBZAZTESA-N 436.459 4.544 0 50 IJAA CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(NC(C)=O)cc1 951951 WGYJLPUCRUIFGM-UHFFFAOYSA-N 428.286 4.876 0 50 IJAA COc1c(F)c(F)c(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)c(F)c1F 1069431 YAOUDWDESZJEHY-UHFFFAOYSA-N 430.357 4.990 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(F)cc2)cc1 1168025 FIGRGJIKAVBCRF-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4c5ccccc5C[C@@H]4C)c3n2)cc1 2770268 BPXJYXRVHSRVNC-AWEZNQCLSA-N 434.446 4.934 0 50 IJAA O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)c1cccc(-c2ccccc2F)c1 12048705 YMGLHHVQUSQFSS-FQEVSTJZSA-N 425.463 4.683 0 50 IJAA Cc1ccc2occ(CN3CCC4(CC3)C[C@H]4C(=O)Nc3ccc(F)c(F)c3)c(=O)c2c1 12079431 WZEUUJWXBNCNNE-IBGZPJMESA-N 438.474 4.620 0 50 IJAA CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCCc2cccs2)C3)n1 12150466 RPLUXBQYAMXILK-INIZCTEOSA-N 443.569 4.509 0 50 IJAA O=C(NCCCc1ccncc1)[C@H]1CC12CCN(Cc1cccc(-c3ccco3)c1)CC2 14881001 QZBFLKPSPVWUMV-XMMPIXPASA-N 429.564 4.693 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 18101002 DXFAMYRPYYQBOG-UPRAQXHNSA-N 441.325 4.627 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 101900393 DXFAMYRPYYQBOG-ZNOIYHFQSA-N 441.325 4.627 0 50 IJAA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)c2ccccc2)cc1 251196670 UJJOORZOZZWAAY-NXNJFABFSA-N 442.511 4.501 0 50 IJAA Cc1noc2nc(-c3ccccc3)cc(C(=O)N3C[C@H](n4cccn4)Cc4ccccc43)c12 464409557 KYONWBNGWPLLBS-HXUWFJFHSA-N 435.487 4.839 0 50 IJAA O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@H]2CCC[C@@](C(=O)O)(C1)C2(F)F 1857783150 UZJXPMOZXDVGPV-CMJOXMDJSA-N 427.447 4.758 0 50 IJAA Cc1cc(-c2cc(C(=O)Nc3cccc(-c4cn(C)nn4)c3)c3c(C)noc3n2)c(C)s1 1875317837 KFCNUWCMLCJZNI-UHFFFAOYSA-N 444.520 4.924 0 50 IJAA C[C@H](Oc1ccccc1F)c1nc(-c2ccn(C)n2)nn1-c1cccc(C(F)(F)F)c1 1875348043 GQQVQLPQAUUVSF-ZDUSSCGKSA-N 431.393 4.966 0 50 IJAA CC[C@@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@@H](O)c1c(F)cccc1F 2325747302 DIKUDKTYMKZQTB-MFDPYHKTSA-N 442.437 4.933 0 50 IJAA CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)sc2c1CCCC2 659329 KVOFFYPBKPSHIR-UHFFFAOYSA-N 449.882 4.619 0 50 IJAA O=C(CSc1nc2ccccc2s1)Nc1ccc(I)cc1 1145172 QHGLADGRXGCDCP-UHFFFAOYSA-N 426.304 4.632 0 50 IJAA Cc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1C 2819011 CKNJWXHCIYFVJV-QHCPKHFHSA-N 433.479 4.922 0 50 IJAA COc1cccc(CN2C[C@H](C(=O)NC(C)(C)c3cccc4ccccc34)CCC2=O)c1 11934566 MRHNKRZCYHTYDQ-OAQYLSRUSA-N 430.548 4.639 0 50 IJAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2Br)CC1 19790266 SLSGVHGJLIXERE-UHFFFAOYSA-N 449.392 4.925 0 50 IJAA COc1ccccc1-c1ncc(CN(C)[C@H]2CCCN(CCCc3ccccc3)C2)cn1 20539543 KQADWPUNAAJASL-DEOSSOPVSA-N 430.596 4.681 0 50 IJAA CCOC(=O)[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)OC(C)(C)C 52507658 RXDLNDKTYFWUDM-QFIPXVFZSA-N 438.524 4.746 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 101336867 NLZCXAXJWQROJP-CAMMJAKZSA-N 441.549 4.812 0 50 IJAA Cc1ccc2[nH]c(-c3ccc(Br)cc3)c(CCC(=O)NCc3cn[nH]c3)c2c1 2325729963 CTMJVUCTVNYISQ-UHFFFAOYSA-N 437.341 4.878 0 50 IJAA Fc1ccc(-n2nc(CN3CCc4c(F)cc(Br)cc4C3)c3c2CCC3)cc1 2325839919 JNCDGZYTPBPVNF-UHFFFAOYSA-N 444.323 4.960 0 50 IJAA Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1-c1ccccc1 1076970 MLVQKSXOFMYLRU-UHFFFAOYSA-N 430.533 4.792 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc2)cc1 1169948 ORTLMBARQFESEJ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1 1172566 ZPYAFZPYEHIAGV-SFHVURJKSA-N 441.483 4.841 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)c1 1179749 KCHDZYCUEMCJBA-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA CCOc1ccc(-c2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2C)cc1 1186303 YRGKSSPPUAXRCU-UHFFFAOYSA-N 428.510 4.795 0 50 IJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc(OC)c1OC 9559831 BHXWZYRMBFHWMU-KRWDZBQOSA-N 449.503 4.619 0 50 IJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)/C=C/c2cccnc2)O3)s1 11839626 ZZVJWBCMPGWIDZ-WEBJUUICSA-N 438.936 4.799 0 50 IJAA CCCc1cc(CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)n[nH]1 12200208 ICKQDSSVIHZIRG-UHFFFAOYSA-N 443.551 4.635 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cn(C)c4ccccc34)C2)c(OC)c1 12320241 NFEKWSWBMYLZCF-HXUWFJFHSA-N 449.595 4.504 0 50 IJAA Cc1nc(N2CCC(C(=O)NCC3(c4ccccc4)CCCC3)CC2)nc2ccccc12 12334035 BEMHTNNMJGPVQB-UHFFFAOYSA-N 428.580 4.783 0 50 IJAA CN(C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1cc2cc(F)ccc2[nH]1 15077002 AVSVPJPAEZUPAT-SFHVURJKSA-N 427.951 4.987 0 50 IJAA Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1 116297941 UHTSFJWJIXUDGR-UHFFFAOYSA-N 436.512 4.704 0 50 IJAA Cc1cccc(-c2cnc([C@@H]3CCCN3C(=O)[C@H]3C[C@H]3c3ccc4c(c3)OCCO4)[nH]2)c1 461061682 OGZXEZHNOREKPU-ONTIZHBOSA-N 429.520 4.624 0 50 IJAA Cn1cccc(C(=O)Nc2ccc(-c3nc4cc(Br)ccc4s3)cc2)c1=O 471840204 RAMHDQZXPXWOCU-UHFFFAOYSA-N 440.322 4.677 0 50 IJAA C[C@H](NC(=O)c1ccccc1NCc1ccccc1Cl)c1ccc2c(c1)CC(=O)N2C 764140999 RIYUENKUBZFDAQ-INIZCTEOSA-N 433.939 4.962 0 50 IJAA O=C(NCCCCCNC(=O)Nc1cccc2cnccc12)Nc1cccc2cnccc12 2325742309 XYKWBDNRBSOPEY-UHFFFAOYSA-N 442.523 4.897 0 50 IJAA CSc1nc(N)cc(=NCc2ccc(OCCSc3ccc(Cl)cc3)cc2)[nH]1 2325842923 NBGWUGAPZUBFQM-UHFFFAOYSA-N 433.002 4.639 0 50 IJAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 1120968 FEYJMVOVKJGYEV-AWEZNQCLSA-N 442.512 4.695 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)Nc3ccccc3Cl)s2)cc1 1149289 VREPKNXZUNJGPR-UHFFFAOYSA-N 436.946 4.858 0 50 IJAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1CCc1ccc(F)cc1 1446133 KMOLZGDAQJBCPU-DHIUTWEWSA-N 439.870 4.781 0 50 IJAA Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)N3CCN(c4ncccn4)CC3)c2C)c1 1460272 SZTOERWLXWBEJT-UHFFFAOYSA-N 437.547 4.579 0 50 IJAA CCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 4911870 RHLIFDGFLZBUMK-OAHLLOKOSA-N 429.513 4.609 0 50 IJAA CC1(C)C[C@](CCNC(=O)CCc2nnc(-c3ccsc3)o2)(c2ccccc2)CCO1 12194469 KDRPUPHLFRBQLV-XMMPIXPASA-N 439.581 4.764 0 50 IJAA CSc1nnc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2C)n1-c1ccc(F)cc1 12247232 PXSJVSBIHQEBNE-UHFFFAOYSA-N 443.935 4.544 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)cc1Cl 12478161 SGZWTOCRARQEES-SFHVURJKSA-N 444.959 4.775 0 50 IJAA O=C(NC1c2ccccc2-c2ccccc21)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 12596324 HGRRVYHRILXLRH-GOSISDBHSA-N 430.935 4.965 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(F)cc2F)CC1 12711347 YLIVGVRHTQQHBN-UHFFFAOYSA-N 441.482 4.651 0 50 IJAA COc1ccccc1NC(=O)c1c(NC(=O)C[C@@H](C)CC(=O)O)sc2c1CC[C@@H](C)C2 19641216 YCRJYYBXMGFPJX-ZIAGYGMSSA-N 444.553 4.573 0 50 IJAA O=C([C@@H]1C[C@H]1c1c(F)cccc1F)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1 225407796 LTQYAJOUISOBGQ-HJACJPOJSA-N 435.474 4.699 0 50 IJAA O=C(NCc1ccc2c(O)ccnc2c1)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 242324384 ZAXKXAOVLBABIO-UHFFFAOYSA-N 436.855 4.761 0 50 IJAA O=C1c2ccccc2C(=O)N1Cc1cccc(-c2nnc(-c3cccc4cccnc34)o2)c1 1341475782 TYJDJIRCRFLAME-UHFFFAOYSA-N 432.439 4.748 0 50 IJAA Oc1ncnc2c1CN(c1nc(C=Cc3ccccc3)nc3sc4c(c13)CCCC4)CC2 1857528199 JRCNFDXXOSTLSC-UHFFFAOYSA-N 441.560 4.799 0 50 IJAA N[C@H](C(=O)NCCn1ccc2c(Br)cccc21)c1ccc(-c2ccccc2)cc1 1875351958 OHDJEBYXBGBVMP-QHCPKHFHSA-N 448.364 4.887 0 50 IJAA CC[C@@H](NC(=O)NCc1cccc(-c2cccnc2)c1)[C@H](O)c1c(F)cccc1Cl 2325738544 QLEAIIBQYCWYJO-IRLDBZIGSA-N 427.907 4.853 0 50 IJAA CN(Cc1cc(Cl)cc(Cl)c1)C(=O)C(=O)N1CCC[C@@H]1c1cc(F)ccc1F 2325818497 GDHHFGLFMOVLDA-GOSISDBHSA-N 427.278 4.594 0 50 IJAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1ccc(F)cc1 1115245 CFDRDQYPNRWWAQ-GGAORHGYSA-N 427.504 4.955 0 50 IJAA biogenic Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2835350 GMPXUCWWMIJCPQ-UHFFFAOYSA-N 440.878 4.809 0 50 IJAA COc1ccccc1C(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1 2849096 BOEMGLZDFUAUAR-UHFFFAOYSA-N 438.531 4.576 0 50 IJAA CCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCC(c4ccccc4)CC3)ccc12 11790760 CKXQKGONZNFDIH-UHFFFAOYSA-N 437.565 4.811 0 50 IJAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1 11933923 KZZYXUQBIWLNKZ-GOSISDBHSA-N 440.503 4.846 0 50 IJAA Cc1ccn(CCC(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccc5[nH]ccc5c4)c3O2)n1 12077971 IGJAWZGOFYELDC-FQEVSTJZSA-N 434.927 4.503 0 50 IJAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)C1(c2ccccc2)CC1 12152546 WKZAMCAXZBRRKJ-UHFFFAOYSA-N 449.576 4.739 0 50 IJAA O=C(CCC1CCN(CCCc2ccccc2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 12594004 IWQWGCMWFKVNJN-MHZLTWQESA-N 433.640 4.502 0 50 IJAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(C/C(Cl)=C/c2ccccc2)CC3)c1 14882118 CMSLQJFLPXLTSH-FOOJEKODSA-N 438.999 4.736 0 50 IJAA C[C@H](NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1)c1nccs1 14971529 NGSDBNPXYNJSNX-IBGZPJMESA-N 435.593 4.720 0 50 IJAA COc1cccc(CNc2nc(C)c(-c3ccn(C[C@H]4CCCCO4)n3)s2)c1OC 15001782 VNICHIOYORMZMA-QGZVFWFLSA-N 428.558 4.513 0 50 IJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C1CCN(Cc2cccnc2)CC1 15074887 XEQIQUPWHOAQHM-UHFFFAOYSA-N 441.063 4.586 0 50 IJAA Cc1noc(C)c1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCCCC2 16400251 XLWUWGNHYRKYFT-UHFFFAOYSA-N 427.526 4.787 0 50 IJAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN([C@H]2CCCC(C)(C)C2)CC1 20351948 VRTPILYVJFJNPZ-ZCYQVOJMSA-N 436.644 4.784 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CNCCc2nc3ccccc3[nH]2)cc1 20541181 BZSXLGKTIBNVIY-UHFFFAOYSA-N 441.510 4.896 0 50 IJAA CC[C@H]1CCCCN1C(=O)c1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C 23619957 WZGZOHCHXIPODQ-INIZCTEOSA-N 438.553 4.745 0 50 IJAA COCCN(Cc1cccc2cnccc12)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 55098952 AJPDSHLCOANOTB-QFIPXVFZSA-N 429.608 4.563 0 50 IJAA O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1cnc(C2OCCO2)s1 225796358 ODFGBSGBRWYKCN-UHFFFAOYSA-N 442.349 4.795 0 50 IJAA COc1ccc(-c2noc([C@H](NC(=O)c3cc(-c4ccc(C)cc4)on3)C(C)C)n2)cc1 227156471 IOTJZBUTRBYZNG-OAQYLSRUSA-N 432.480 4.836 0 50 IJAA O=C(Cc1csc(-c2ccc(Cl)cc2Cl)n1)NC[C@H]1CC[C@H](C(=O)O)CC1 238923856 PPUKNWSWUCOGCL-HAQNSBGRSA-N 427.353 4.667 0 50 IJAA COC(=O)c1c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)sc2c1CCCC2 407947204 NYFLRXIOICNGSN-UHFFFAOYSA-N 435.958 4.674 0 50 IJAA CCc1cccc(NC(=O)CSc2n[nH]c(-c3ccc(OC)c(Br)c3)n2)c1 473510888 VKRKCJJVNSTKME-UHFFFAOYSA-N 447.358 4.536 0 50 IJAA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)N1CCC(CCC(=O)Nc4ccccc4)CC1)(C3)C2 1506419600 SZDORARALKNZDW-CNVJREJJSA-N 438.612 4.755 0 50 IJAA Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1c2ccccc2C[C@@H]2CCCC[C@H]21 2325862142 KIQIWOHYOMCULA-WMZHIEFXSA-N 440.609 4.834 0 50 IJAA COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)c1 1118244 WUUGFNSREDJGCY-UHFFFAOYSA-N 444.560 4.906 0 50 IJAA CC[C@@H](C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1124063 GVGWPCHJEPPILX-CYBMUJFWSA-N 429.369 4.766 0 50 IJAA O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 2756399 RYRNFUDALUUFKM-VQTJNVASSA-N 426.442 4.742 0 50 IJAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccccc1C(F)(F)F)CC2 11814276 YLKSUQPBXPTYDK-OAQYLSRUSA-N 446.513 4.675 0 50 IJAA C[C@@H](c1ccon1)N(C)C(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 12161373 DNWUEZKRELCKPL-AFMDSPMNSA-N 431.536 4.533 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccccc1 12419500 REJHMIJVIGGMNT-IBGZPJMESA-N 427.456 4.557 0 50 IJAA CC(C)CN[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 14992627 GRCJMZNTIWYAJH-INIZCTEOSA-N 435.515 4.628 0 50 IJAA CCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c(C)n1 20615448 OYSKLRHOFJGKMR-UHFFFAOYSA-N 443.479 4.581 0 50 IJAA COC(=O)C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 36372072 CDAUSDISIHTTHK-GINPPBHVSA-N 446.584 4.746 0 50 IJAA Cc1ccccc1-c1ncc(CN(C)CC2CCN(CCc3cccc(F)c3)CC2)cn1 55280898 BWNVXASUCSTAQJ-UHFFFAOYSA-N 432.587 4.978 0 50 IJAA CC(C)OCCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772747 HJIJHRZJVVFYNN-XMMPIXPASA-N 434.580 4.670 0 50 IJAA COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC 263585703 LNHODENFHOZPOJ-KRWDZBQOSA-N 438.863 4.735 0 50 IJAA biogenic CSc1ccc(F)cc1CNC(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1 465210099 HGMDXBKFKUREMM-UHFFFAOYSA-N 434.496 4.606 0 50 IJAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)ccc1O 888090641 LYCJXZIDFROFHP-QHCPKHFHSA-N 445.519 4.861 0 50 IJAA CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]12 1848443747 YHGXHXTZNBXLKF-NKUVZRRMSA-N 430.629 4.877 0 50 IJAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(NC(=O)CCn2ccnc2)c1 2325699960 YVEGZLFAPAVFCV-SFHVURJKSA-N 434.540 4.615 0 50 IJAA CCOCCCn1c(-c2cnc3onc(C)c3c2)nnc1N1CC[C@H](c2ccc(C)cc2)C1 2325704056 IJYPUHRFXHJRLJ-FQEVSTJZSA-N 446.555 4.519 0 50 IJAA O=C(N[C@H]1CCCN(Cc2cccnc2)C1)C1(c2ccc(Cl)c(Cl)c2)CCCC1 2356152281 WYUMPPDUKWUIHR-IBGZPJMESA-N 432.395 4.981 0 50 IJAA Cc1ccc(-c2csc3nc(SCC(=O)N(C)C)n(Cc4ccccc4)c(=O)c23)cc1 944680 NWVDTYNFYYODSK-UHFFFAOYSA-N 449.601 4.662 0 50 IJAA Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 1069488 LQBBWIXJZHDAAW-UHFFFAOYSA-N 433.939 4.863 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(C)=O)C(Cl)(Cl)Cl 1107915 PLWPBDAXDVSMFY-MRXNPFEDSA-N 435.760 4.836 0 50 IJAA CSc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 1120128 HERIIULBYYDKBJ-UHFFFAOYSA-N 432.611 4.591 0 50 IJAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3ccc(Br)cc3)cc2)cc1 1136333 LWGMTJVBNAYPLH-UHFFFAOYSA-N 445.334 4.951 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12 1195754 UJHZRTNOKDYPQU-PGAZUGQPSA-N 441.914 4.788 0 50 IJAA Cc1ccsc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12025664 RDKVUINHKDNMRM-OAQYLSRUSA-N 430.589 4.729 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2ccnc(Cl)c2)C3)s1 12034877 LWASGIHHTRQZEJ-OAHLLOKOSA-N 430.888 4.539 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)CCn2cccn2)CC1 12210285 GAYAYPTVFXGIKO-SFHVURJKSA-N 437.506 4.569 0 50 IJAA CC[C@H](NS(=O)(=O)c1cc2c(cc1Cl)oc(=O)n2C)c1cc(Cl)ccc1Cl 12418849 JOACSYMMLIPYPP-ZDUSSCGKSA-N 449.743 4.521 0 50 IJAA O=C(CC[C@H]1CCCN(C(=O)CCCc2ccccc2)C1)NCc1ccccc1Cl 12576886 NRODNXRZWVJTFB-OAQYLSRUSA-N 426.988 4.998 0 50 IJAA O=C(Nc1nnc(C2CCCCC2)s1)C1CCN(C(=O)c2ccccc2Cl)CC1 16650678 KQXBAJSSGFIHTC-UHFFFAOYSA-N 432.977 4.730 0 50 IJAA C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 17095776 QYJYWICXAQERTP-QGZVFWFLSA-N 428.454 4.975 0 50 IJAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc(Br)cs1 17101210 XSHHDXHTHWYYRM-UHFFFAOYSA-N 437.388 4.828 0 50 IJAA S=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)NC1CCN(Cc2ccccc2)CC1 19630990 HKSLDSUQAKLCLD-UHFFFAOYSA-N 440.016 4.536 0 50 IJAA CNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccc(Cl)cc1 23362572 KZPDNBUSYYGOPX-DHLKQENFSA-N 449.982 4.611 0 50 IJAA Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1 38269036 DDDZBLNULGDPGA-UHFFFAOYSA-N 431.458 4.578 0 50 IJAA investigational COc1ccc(-n2c(C(C)(C)C)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 101709934 FWSBBOKKLZMYQH-LCUIJRPUSA-N 448.592 4.875 0 50 IJAA O=C(O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)c1ccc(-c2ccsc2)cc1 2325877268 NNZIDPXVLOHYIP-IBGZPJMESA-N 442.334 4.829 0 50 IJAA O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc2c3c(cccc13)CC2 678374 MZDOPQFVGNUQRV-UHFFFAOYSA-N 441.350 4.593 0 50 IJAA O=C(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1cc(Cl)ccc1Cl 1160758 CMTOHTCQWPGPEB-UHFFFAOYSA-N 430.740 4.874 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccoc2C)O3)c1 11784402 CVETZYBFHLKQCX-QGZVFWFLSA-N 427.884 4.659 0 50 IJAA Cc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)/C=C/c3ccc(F)c(F)c3)O2)CC1 11880470 OFBWQFVRZXMAHH-GLJAUCNMSA-N 440.534 4.616 0 50 IJAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)C(C)C 12248095 KCOQMEKURWMQCE-UHFFFAOYSA-N 434.536 4.960 0 50 IJAA COc1ccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)cc1 12315562 GUQSNGNSISJFJN-AREMUKBSSA-N 436.596 4.537 0 50 IJAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 19537623 DHXTXXXALLKAHB-UHFFFAOYSA-N 427.548 4.861 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@]3(Cl)CCCC[C@@H]3[C@H]2c2ccccc2)cc1 238923916 QIBNWTPIJPLNAK-DNVJHFABSA-N 447.000 4.949 0 50 IJAA COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1OC 865988 WMWNRYMLTKMMOT-QFBILLFUSA-N 446.429 4.813 0 50 IJAA Cc1ccc(C(=O)[C@H](NC(=O)c2cccs2)Nc2ccccc2Br)cc1 1153830 PJZUCQUTZSAIOM-IBGZPJMESA-N 429.339 4.870 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C2CCCCC2)cc1 1161598 CCSJBJGFPPKGRF-UHFFFAOYSA-N 438.952 4.750 0 50 IJAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCC)c(Cl)c2)c1 2833657 WYJQDKDIAAGYJK-UHFFFAOYSA-N 433.961 4.994 0 50 IJAA COCCN(Cc1ccc(OC(F)F)cc1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 11813806 DWJUWGSYTWVMLH-OAQYLSRUSA-N 444.566 4.616 0 50 IJAA COc1ccc(OC)c2nc(-c3ccc(C)cc3)c(CN(CCN(C)C)C(=O)C(C)C)cc12 12035591 UCBICJJWTPZAOV-UHFFFAOYSA-N 449.595 4.774 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc4nonc4c3)C2)cc1Cl 12301559 OBTJWNHGPWGKLB-HNNXBMFYSA-N 428.920 4.516 0 50 IJAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 12376956 WNSAZITZPZMZJI-YLJYHZDGSA-N 440.494 4.755 0 50 IJAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4cc(C)nc(C)n4)C3)c2)c1 12583266 PWMLKKCAOKYLIJ-JOCHJYFZSA-N 428.536 4.560 0 50 IJAA Cc1[nH]c2c(F)cccc2c1CC(=O)N(C)CC1CCN(CCc2ccc(F)cc2)CC1 12585354 UPFSEACXURRGFW-UHFFFAOYSA-N 439.550 4.710 0 50 IJAA Cc1ccc([C@H](C)CCN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)o1 14983114 LGUTWROMXDUMPK-LJQANCHMSA-N 445.677 4.668 0 50 IJAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 14986417 KGQBIKVYXWCNGU-UHFFFAOYSA-N 446.503 4.770 0 50 IJAA COc1c(S(=O)(=O)Nc2cccc(-c3cn4cccnc4n3)c2)ccc(Cl)c1Cl 16448577 ZKTJTCMFJKNDNJ-UHFFFAOYSA-N 449.319 4.513 0 50 IJAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)C3)[nH]n2)cc1 169753947 GZAQPAJGFGVQCD-GOSISDBHSA-N 444.457 4.503 0 50 IJAA C[C@@H](CCCC(C)(C)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]3C[C@@H](O)[C@]12C 253610381 NTIXPPFPXLYJCT-PQHUZPKQSA-N 436.677 4.525 0 50 IJAA C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccncc2)cc1 486769478 KNUXHIDGGIYMAV-HNNXBMFYSA-N 445.910 4.868 0 50 IJAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)C[C@@H]2CCO[C@H](C(C)C)C2)c1 782025601 NPHQALOVHJYONF-SDUSCBPUSA-N 425.569 4.599 0 50 IJAA CN1CCN(S(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)[C@H](c2ccccc2)C1 1309017046 LTMHCUIFIFIVPL-QFIPXVFZSA-N 442.968 4.810 0 50 IJAA Cc1nc(COc2cccc(/C=C/C(=O)NCc3ccc(-c4cc[nH]n4)cc3)c2)cs1 1875254509 RDETXNSTESYLRJ-JXMROGBWSA-N 430.533 4.750 0 50 IJAA Cn1cc(CN(Cc2ccc(Cl)cc2)C(=O)c2cc3c(nc4ccccn43)s2)cn1 2325746118 ZIZBPZHMPHGFLO-UHFFFAOYSA-N 435.940 4.779 0 50 IJAA CCOC(=O)c1c(NC(=O)COc2ccc([C@H](C)CC)cc2)sc(C(=O)OC)c1C 1121125 OSDMOKOWFYNVIE-CYBMUJFWSA-N 433.526 4.551 0 50 IJAA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 1169226 RXPQFEKFIUOBNR-UHFFFAOYSA-N 435.940 4.818 0 50 IJAA CC/C(=C/c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O)SC 1881866 IZTLGIIUMNPMMF-BENRWUELSA-O 444.645 4.804 0 50 IJAA O=C(c1ccco1)N(CCN(Cc1ccccc1)C(=O)c1ccco1)Cc1ccccc1 2132173 BTXUIKLYFCKCMU-UHFFFAOYSA-N 428.488 4.858 0 50 IJAA O=C(CCC1CCN(Cc2ccc3nonc3c2)CC1)N1CCC(Cc2ccccc2)CC1 12196918 SGYDLHSHCDOAIP-UHFFFAOYSA-N 446.595 4.696 0 50 IJAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1csc2nc(-c3ccccc3F)cn12 12306508 DRDHOFULYKDTMT-UHFFFAOYSA-N 431.496 4.660 0 50 IJAA COc1ccc([C@@H](C)N(C)Cc2c(C(=O)N3CCCCCC3)nc3cc(C)ccn23)cc1 12433549 XTPYMCPVXCARFM-HXUWFJFHSA-N 434.584 4.861 0 50 IJAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1c2c(nn1C)CCCC2 12578242 JUVXJMHWIICIKH-RUZDIDTESA-N 440.547 4.577 0 50 IJAA Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1C 20417902 AZJCJQIYTBNBTF-UHFFFAOYSA-N 437.590 4.864 0 50 IJAA CCc1c(C)sc(NC(=O)[C@H](CC)n2nc(C(F)(F)F)c3c2CCC3)c1C(=O)OC 20607575 AGKSCUIWNAVFPF-ZDUSSCGKSA-N 443.491 4.699 0 50 IJAA CCN(CC)C(=S)SCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(OC)cc1 45067857 UDCLQCNLGWSQMG-OAQYLSRUSA-N 441.622 4.733 0 50 IJAA Cc1c(NC(=O)c2cccc(NN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cccc1C(F)(F)F 170610349 XSEBKHOZVJDHSR-IAGOWNOFSA-N 443.425 4.544 0 50 IJAA C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 239425797 VGPNLODJAXQSKT-RSUWNVLCSA-N 438.391 4.921 0 50 IJAA O=C(NC(=S)Nc1ccccc1I)c1cccc2ccccc12 678879 VDFQBJWREBGSKX-UHFFFAOYSA-N 432.286 4.571 0 50 IJAA COc1ccccc1CC(=O)NC[C@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 12125531 ACCYYLSIRZBTNI-OAQYLSRUSA-N 447.506 4.675 0 50 IJAA CCOc1cccc(-c2cc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)c3ccccc3n2)c1 19637851 GBOVLXCQQNFDAD-JOCHJYFZSA-N 443.425 4.773 0 50 IJAA Cc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1C 19942828 TWKPVNOJGAWZCP-UHFFFAOYSA-N 434.605 4.708 0 50 IJAA COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138475821 ICYDCUUFBAPBHR-LBTBCDHLSA-N 427.522 4.504 0 50 IJAA C[C@@H]1c2ccccc2CCN1C(=O)c1ccnc(C(=O)N2CCc3ccccc3[C@H]2C)c1 469347947 QIEDWPZSFAFLFO-RTBURBONSA-N 425.532 4.601 0 50 IJAA CNc1cnc(-c2noc([C@@H](C)Oc3ccc(-c4nc5ccccc5s4)cc3)n2)cn1 2325735544 HZXLDPWFVCTTSE-CYBMUJFWSA-N 430.493 4.985 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(F)c(F)c1F 9235677 RIVAYPWYIUIJGC-UHFFFAOYSA-N 441.434 4.534 0 50 IJAA CC(C)c1ccc(CN2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 12386571 BZMDCSRRVSLVEA-HSZRJFAPSA-N 434.628 4.546 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc(C)oc2C)O3)c1 12511063 BRPBPWWWUNCACN-SFHVURJKSA-N 441.911 4.968 0 50 IJAA CCN(Cc1ccc(OC)c(COC)c1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 12709430 WELNWGIANNSANM-QHCPKHFHSA-N 428.592 4.757 0 50 IJAA C[C@H](NC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)c1nc(C(C)(C)C)cs1 170623333 WATOAHNUQDJIFQ-LBPRGKRZSA-N 429.567 4.826 0 50 IJAA O=C(Nc1cccc(-c2nc(O)n[nH]2)c1)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 1325942371 QLHSAQYCGQITIY-UHFFFAOYSA-N 441.422 4.891 0 50 IJAA C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 638618 BUPNTSBTEZHJAC-INIZCTEOSA-N 428.941 4.656 0 50 IJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc1 2251290 CFDNQXSJZDJKRD-ZEQRLZLVSA-N 426.451 4.639 0 50 IJAA O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1cccc(C(F)(F)F)c1 2751169 RKYSHHIHWXMJIH-UHFFFAOYSA-N 428.410 4.928 0 50 IJAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)c1 2915239 OGIYHRCVPCNDAL-DNQXCXABSA-N 426.451 4.639 0 50 IJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)c1 11770280 DOLIUMZDJLISOF-HXUWFJFHSA-N 447.579 4.742 0 50 IJAA Cc1c(CN2CCC[C@H](C(=O)c3cccc4ccccc34)C2)c(=O)n(-c2ccccc2)n1C 14963787 FDHPJHOTEVPZNF-QFIPXVFZSA-N 439.559 4.733 0 50 IJAA COc1ccc(-c2nc(CN3CCCC[C@@H]3CCN3CCOCC3)c(C)o2)c2ccccc12 14976001 ZDMIVYFBGRKNCO-OAQYLSRUSA-N 449.595 4.889 0 50 IJAA CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 34089131 HKDLNTKNLJPAIY-WKWWZUSTSA-N 433.592 4.972 0 50 IJAA fda Cc1cnccc1CN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 55575778 DOJOXGAHLMSQMD-UHFFFAOYSA-N 426.520 4.663 0 50 IJAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1 100638836 JTNXADANTWLGDK-LUFNOOMBSA-N 430.475 4.631 0 50 IJAA CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(Cl)cc1Cl 248054444 BPFVWYVVMSBMIW-OGHNNQOOSA-N 435.417 4.578 0 50 IJAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 253413541 VBGJIUSOTGNPAO-OAQYLSRUSA-N 445.519 4.673 0 50 IJAA biogenic CCCCCC(=O)NS(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1 575629775 OLDDFIIWYZYORS-UHFFFAOYSA-N 426.332 4.627 0 50 IJAA O=C(Cn1nc(C2CC2)cc(C(F)(F)F)c1=O)N1c2ccccc2CCc2ccccc21 917568030 AOXNZFNTVDBWNB-UHFFFAOYSA-N 439.437 4.603 0 50 IJAA Cc1ccc(CN2CCC(CNC(=O)c3ccc4c(c3)nc(C(F)(F)F)n4C)CC2)cc1 1875260363 UMOQIRQOMJCCSH-UHFFFAOYSA-N 444.501 4.543 0 50 IJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)NC(=S)N1 845542 QDJUNSNTZOIWLQ-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA O=C(/C=C/c1ccco1)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 1000966 ZGOYGZRXGXGITN-GQCTYLIASA-N 435.332 4.799 0 50 IJAA COc1ccc(-n2c(SC[C@@H]3CCCCO3)nc3sc4c(c3c2=O)CCCC4)cc1 1049827 NXDSXUNKCSWESO-KRWDZBQOSA-N 442.606 4.996 0 50 IJAA C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c2C(N)=O)C1 1114395 NSMZZIOFYWVAKZ-VHSXEESVSA-N 427.353 4.685 0 50 IJAA COC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1118915 QJKVDAINOPKZRB-UHFFFAOYSA-N 431.410 4.731 0 50 IJAA CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1 2695003 FXYYFURFDOOZBQ-UHFFFAOYSA-N 443.594 4.631 0 50 IJAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)cc1 2835483 ZYBOHZKRGZYZQH-UHFFFAOYSA-N 429.236 4.557 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C/C(C)=C/c3ccccc3)CC2)c1 11816715 BFRZBENFDFVJQS-DYTRJAOYSA-N 434.580 4.878 0 50 IJAA CCn1nc(C)c(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)c1C 12373623 YPBGLDBGWSPERJ-DEOSSOPVSA-N 442.623 4.552 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)Cc1ccccc1 12726617 MAGOBWOYJDTZFP-INIZCTEOSA-N 437.565 4.639 0 50 IJAA CC(=O)c1cccc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c1 20293522 OVEGTUDLGMBOIS-VWLOTQADSA-N 425.661 4.832 0 50 IJAA O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(-c2ccsc2)nc1N1CCOCC1 20782338 XTKXSUXZFQUNHQ-UHFFFAOYSA-N 447.482 4.596 0 50 IJAA COc1cccc([C@@H]2NC(=O)NC3=Nc4ccccc4NC(c4ccccc4)=C32)c1OC 22184837 UOQBSWIPSQKHQN-QFIPXVFZSA-N 426.476 4.625 0 50 IJAA COc1cc(OC)c(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c(OC)c1 42925917 GZXDVXDZPIZBFB-OAHLLOKOSA-N 443.494 4.760 0 50 IJAA COc1ccc2nc(S[C@@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc(C)c2c1 95496431 CKVYTCFWQSYERP-OAQYLSRUSA-N 429.501 4.524 0 50 IJAA COc1cc(Br)cc2cc(C(=O)O[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)oc12 222401992 BLVJOAHHFMPAKZ-PTPDTQQLSA-N 435.314 4.936 0 50 IJAA Cc1nccn1-c1cc(C(=O)NC[C@H](C)c2nc3ccccc3s2)c2ccccc2n1 1875256060 SPECUHCPFFXACK-HNNXBMFYSA-N 427.533 4.872 0 50 IJAA C[C@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 2325729827 KZBUIRAVYAMBHY-NNSJBKGDSA-N 438.480 4.723 0 50 IJAA Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)ccc12 627689 LLJRITVCYCZUAD-HXUWFJFHSA-N 443.883 4.611 0 50 IJAA O=C(NCc1ccco1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829558 YNQCXSMSMTZTRH-UHFFFAOYSA-N 426.807 4.653 0 50 IJAA C[C@]1(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)Cc2ccccc2C(=O)O1 1123264 RVTOUUPDAZHNCC-OAQYLSRUSA-N 446.450 4.863 0 50 IJAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(C4CCCCC4)n3N)ccc21 2361742 PGOZCXCQFAEZRS-UHFFFAOYSA-N 448.596 4.898 0 50 IJAA COc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)cc1 2800537 KSHGOGWIKUSSKA-UHFFFAOYSA-N 448.486 4.718 0 50 IJAA O=C(c1ccncc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 11814816 GDVLJXFKWXSCFH-XMMPIXPASA-N 434.511 4.664 0 50 IJAA CC(C)C(=O)Nc1cccc(C(=O)N[C@@H](CC(=O)O)c2ccc(OC3CCCC3)cc2)c1 12401208 BTYQEGOFQSMOPE-QFIPXVFZSA-N 438.524 4.548 0 50 IJAA CCn1cc(CN(C)C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c(C)n1 20606872 JVWHOZMLVNUUQN-UHFFFAOYSA-N 447.486 4.903 0 50 IJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OC(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C1 100744375 HFHOXXCKQXYOKK-KBRIMQKVSA-N 442.309 4.594 0 50 IJAA COc1ccc(CNC(=O)Cc2sc(SC(F)(F)F)nc2C)cc1OC(F)F 241262047 LAWZCSSJNMQOHG-UHFFFAOYSA-N 442.431 4.532 0 50 IJAA Cc1cc2c(cc1C)CN(c1cccc(C(=O)N(C)C[C@H]3CC(=O)N(C4CCCC4)C3)c1)C2 952985687 DBEWYXDCTLAYSJ-OAQYLSRUSA-N 445.607 4.687 0 50 IJAA CCCC[C@@H]1CN(Cc2cccc(OC)c2OCCCn2ccnc2)C[C@H](C2CC2)O1 1875249093 FZZGAKNZHKSLNW-ISKFKSNPSA-N 427.589 4.530 0 50 IJAA COc1cc(C)cc2c(C)c([C@@H](C)NC(=O)C3CCC(OC[C@H]4CCCO4)CC3)oc12 1875391784 ORUAJQRGRHGBEM-YNIZLOQISA-N 429.557 4.990 0 50 IJAA Cc1nccn1Cc1ccc2c(NC(=O)[C@H]3CCOc4ccc(Cl)cc43)cncc2c1 2325821151 JNXYXEFKJGHSML-FQEVSTJZSA-N 432.911 4.946 0 50 IJAA O=C(COc1cccc(NC(=O)Nc2ccc3sc(O)nc3c2)c1)Nc1ccccc1 2325879112 INIBRSHWZOPDSI-UHFFFAOYSA-N 434.477 4.663 0 50 IJAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cccc(Cl)c2)NC(=S)N1 862573 UJMMUOINJUFQCT-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA O=C(NCc1cccs1)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 866913 QWEBPXLVJBQLNB-CMPLNLGQSA-N 430.839 4.781 0 50 IJAA CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1cccc(OC)c1 1186877 SOIBGHKXQPOJGG-UHFFFAOYSA-N 435.520 4.810 0 50 IJAA Cc1cccc(NC(=O)Cc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 1243845 XZGGONMURCJMIN-UHFFFAOYSA-N 436.324 4.979 0 50 IJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1C 2835302 BVGFGXKZSIHUKZ-UHFFFAOYSA-N 431.359 4.592 0 50 IJAA O=C(CSc1ccccc1)NCc1cccc(CNC(=O)CSc2ccccc2)c1 2836318 JEPSSIHHLFRSDN-UHFFFAOYSA-N 436.602 4.504 0 50 IJAA O=C(CCCC(=O)OCC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 2995011 GEDUYVAXNGXIFT-UHFFFAOYSA-N 427.806 4.894 0 50 IJAA CC1(C)CC(NC[C@@H](O)COc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1 4473946 AVPFIBQDFUEDQW-GOSISDBHSA-N 434.665 4.626 0 50 IJAA Cc1cccc(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c1 8426257 CWXRFAWHSAITMQ-ULJHMMPZSA-N 442.540 4.613 0 50 IJAA O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(OCc2ccccc2)c1 9668861 UZYJMIRIYUZKBM-UHFFFAOYSA-N 431.561 4.993 0 50 IJAA O=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 12298315 BVUDPXLRRITGMM-XMMPIXPASA-N 444.550 4.555 0 50 IJAA OCCN(Cc1nc(Cc2cccc(C(F)(F)F)c2)no1)CC12CC3CC(CC(C3)C1)C2 12300292 GJANGYPPKRZJJE-UHFFFAOYSA-N 449.517 4.690 0 50 IJAA Cc1cccc(C(=O)N2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1 12455788 YRFWWJLOECEJHH-UHFFFAOYSA-N 430.552 4.630 0 50 IJAA CC(=O)Nc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cc1 12755493 MSYSIEYCEDPSQX-LJQANCHMSA-N 427.976 4.607 0 50 IJAA CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 15723692 YBFWOBJPYBFTTQ-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc3c(c2)OCO3)cc1 19330644 GVICTBANZBJREB-UHFFFAOYSA-N 446.547 4.839 0 50 IJAA Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@H]4CCCO4)c3n2)s1 20603400 UNCDWAOFYKULBF-SNVBAGLBSA-N 427.473 4.689 0 50 IJAA COc1ccc(-c2noc([C@H](NC(=O)c3ccccc3Br)C(C)C)n2)cc1 238950792 ZMQRJWOZZNPGTD-QGZVFWFLSA-N 430.302 4.635 0 50 IJAA CO[C@@H](C)C(=O)Nc1cccc(NC(=O)N2CCC(=Cc3ccc(F)c(F)c3)CC2)c1 469684260 OAPYZWYILZQAQR-HNNXBMFYSA-N 429.467 4.650 0 50 IJAA Cc1cccc(-c2nn(Cc3ccccc3)cc2CNc2ccc(CNC(N)=O)cc2)c1 499251610 NVASOAWYCCFBAW-UHFFFAOYSA-N 425.536 4.687 0 50 IJAA Clc1cccc(-n2nc([C@H]3CCCO3)nc2CCc2ccc(Br)cn2)c1 1875348673 YNEMYFGSELKUMG-QGZVFWFLSA-N 433.737 4.715 0 50 IJAA CCOc1ccc(NC(=O)[C@H]2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1 1155258 UMVPUIGYWJYKSU-MRXNPFEDSA-N 438.336 4.831 0 50 IJAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@H](OC(C)=O)c1ccccc1 2679505 IFKXCCLVUXZOLS-GOSISDBHSA-N 429.519 4.896 0 50 IJAA O=C(NC[C@@H]1CCCO1)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2782629 UZCYAKRLUPHPIL-ZETCQYMHSA-N 440.693 4.827 0 50 IJAA CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1ccccc1I 2830917 MBZURCVMLINLLE-GFCCVEGCSA-N 438.334 4.932 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)cc1 2875559 DYLJHDDIRFTOLH-UHFFFAOYSA-N 436.867 4.980 0 50 IJAA CC(=O)c1cc(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cs1 11772733 MIUVNEGIQAZKSS-LJQANCHMSA-N 425.529 4.648 0 50 IJAA COCc1ccc(C(=O)N(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)o1 11874932 CGCMNRFEQMRLST-OAQYLSRUSA-N 425.573 4.508 0 50 IJAA O=C(Nc1ccc(Br)cn1)c1ccn(COc2ccc(Cl)cc2Cl)n1 12428501 NWHOOQGAYPIKFU-UHFFFAOYSA-N 442.100 4.636 0 50 IJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC(C)C)cnc2n1Cc1ccco1 14536297 GEBIJMZOCSDBKG-UHFFFAOYSA-N 446.507 4.784 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccccc1 15015523 UTEZLMFATYVEGZ-YBEGLDIGSA-N 433.327 4.565 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]2C1 100891979 NEDSRNYMOAIJTG-XOKHGSTOSA-N 430.426 4.883 0 50 IJAA CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245312313 UBAWOGNUVBMMFA-CPJLOUKISA-N 441.572 4.582 0 50 IJAA Cc1ccc(-c2cc(-c3nc(-c4cnc5cnccn45)no3)c3cnn(C(C)C)c3n2)s1 445638264 UEOWQDCPLWECNW-UHFFFAOYSA-N 442.508 4.809 0 50 IJAA Brc1ccc(-c2nnc(CN3CCc4cc(-c5ccccc5)oc4C3)o2)o1 477071645 GCPRNHJZKTUPJF-UHFFFAOYSA-N 426.270 4.910 0 50 IJAA C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1 482130221 UNPUILAZBOXBAS-QPJICYPMSA-N 430.470 4.761 0 50 IJAA Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CN1CCN(CC2CC2)c2ccccc21 2325863330 DREJKIKRMLWKLU-UHFFFAOYSA-N 433.640 4.996 0 50 IJAA O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 938061 SYNIXMHNTKWUFN-MRVPVSSYSA-N 433.074 4.592 0 50 IJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1OC 1022883 KPMQYUCDMFIAMG-UHFFFAOYSA-N 446.532 4.682 0 50 IJAA Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)N4C(=O)c5ccccc5C4=O)cc3)sc2c1 1128742 FEWKNWCZZUFSIY-OAHLLOKOSA-N 441.512 4.895 0 50 IJAA aggregator COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 1177655 FEUCXESWLOYBON-CQSZACIVSA-N 445.357 4.747 0 50 IJAA CC(C)Oc1ccc(Cc2nnc(S[C@@H](C)C(=O)O)n2Cc2ccccc2)cc1Cl 2883115 JFVSFHZSNFIDLJ-HNNXBMFYSA-N 445.972 4.923 0 50 IJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 4113198 AARMAMAANRYGPT-UHFFFAOYSA-N 446.532 4.682 0 50 IJAA CN(C1CCOCC1)C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 11785540 ULKXUUSJZMNOET-UHFFFAOYSA-N 427.976 4.672 0 50 IJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cn3ccccc3n2)C1 11820447 LTCNULFQTGUSMH-FQEVSTJZSA-N 425.488 4.862 0 50 IJAA OCC1(CCCc2ccccc2)CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 11934329 SGCCERVFTUIYAO-UHFFFAOYSA-N 425.960 4.987 0 50 IJAA O=C1CC[C@](CCC(=O)N2CCCC[C@@H]2c2cccnc2)(Cc2cccc3ccccc23)N1 12099726 IOLNHGJUTJMMLZ-NAKRPHOHSA-N 441.575 4.960 0 50 IJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCC(C)C)cnc2n1Cc1ccccc1 14749250 MJRHYIPRQPRWTM-UHFFFAOYSA-N 446.507 4.784 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cccc(SC)c3)C2)c(OC)c1 14953206 HGLSOFARWCVSKR-LJQANCHMSA-N 442.625 4.734 0 50 IJAA C1=CC[C@@H](CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)CC1 14982443 VWSTVECHMRPDKO-JOCHJYFZSA-N 433.596 4.676 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100727439 WHGXWNFIVVOAEW-OYUDYFSCSA-N 427.287 4.557 0 50 IJAA CCOc1ccc([C@@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)cc1OC 494726759 JIOMOZHPKYUSOS-MRXNPFEDSA-N 439.487 4.981 0 50 IJAA O=C(CC1(n2cccc2)CCSCC1)N1CCC(c2noc3cc(F)ccc23)CC1 888105074 WANSZGSEWFCORC-UHFFFAOYSA-N 427.545 4.787 0 50 IJAA O=C(NCCCCOCc1ccccc1)NC1CCN(c2cccc(C(F)(F)F)c2)CC1 1875252452 OVHVQKBKHDVCEP-UHFFFAOYSA-N 449.517 4.970 0 50 IJAA CCN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)c1c2c(nn1-c1ccccc1)CCCC2 1875264672 OVDIMOZFELCMMO-QHCPKHFHSA-N 442.607 4.735 0 50 IJAA CC[C@H](Cc1ccc(C)cc1)NC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 1875265266 ATFFWNIHJPKPHE-MOPGFXCFSA-N 431.462 4.542 0 50 IJAA CCOc1ccc(-c2nc(-c3ccn(C)n3)nn2Cc2cc(F)cc(Cl)c2)cc1C 1875349358 UVGPYZJRNKYKOH-UHFFFAOYSA-N 425.895 4.894 0 50 IJAA COc1cccc(C(=O)[C@H]2CCCN(C[C@@H](O)Cn3c4ccccc4c4ccccc43)C2)c1 2325853132 DXZXLDDRSSJVEA-FCHUYYIVSA-N 442.559 4.759 0 50 IJAA O=C1NN(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 598730 LMUQHXHWJWQXSD-PMACEKPBSA-N 436.309 4.853 0 50 IJAA in-vitro O=C(NCc1ccco1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 673929 DIVORLIQHJSYBP-CMPLNLGQSA-N 430.839 4.781 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(N)=O)C1 998691 IARCXXDYKUQNOI-CQSZACIVSA-N 438.549 4.747 0 50 IJAA Cc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc1 1185949 FPCGVBRZIJIEQP-UHFFFAOYSA-N 447.516 4.709 0 50 IJAA CCSc1nnc2c(n1)O[C@@H](c1ccccc1OC)Nc1ccc(Br)cc1-2 2086926 UVYSJCKEQAIKRO-KRWDZBQOSA-N 445.342 4.925 0 50 IJAA COCCSc1ccccc1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1 2865323 STZBYURBHXRNBC-UHFFFAOYSA-N 435.958 4.761 0 50 IJAA Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C 8385071 HKOHFUAAVWOGBW-IBGZPJMESA-N 445.968 4.841 0 50 IJAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCCCC2 19641775 NWJSZRAEKDZUQV-IAGOWNOFSA-N 444.597 4.685 0 50 IJAA COc1cccc([C@H]2Cn3nnc(-c4nc(-c5ccc(C(C)(C)C)cc5)no4)c3CO2)c1 169758454 MCINDNBUKOIWGM-HXUWFJFHSA-N 431.496 4.573 0 50 IJAA Cc1ccc(N2O[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]2c2ccc(Cl)cc2)cc1 238923844 PMGVEKQRRLEQFH-VABKMULXSA-N 432.907 4.695 0 50 IJAA COc1ccc(-c2csc(C3=C(O)CN(CCCc4nc5ccccc5[nH]4)C3=N)n2)cc1 252550177 SDYWCSKZJHHKFG-UHFFFAOYSA-N 445.548 4.890 0 50 IJAA Cn1c(=O)oc2ccc(NC(=O)c3ccccc3-c3ncc(-c4ccccc4F)o3)cc21 303152051 NVTXWUHRCULGPB-UHFFFAOYSA-N 429.407 4.845 0 50 IJAA NC(=O)NCc1ccc(NC(=O)[C@H](Oc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1 499976275 JIXCHTRRLKAMHJ-HXUWFJFHSA-N 444.318 4.921 0 50 IJAA O=C(Nc1ccccc1)Nc1ccc(C(=O)NC[C@@H](O)c2cccc(C(F)(F)F)c2)s1 762417193 LBIYEKQOMCPANM-MRXNPFEDSA-N 449.454 4.874 0 50 IJAA O=C(Nc1nnc(SCC(=O)c2ccccc2C(F)(F)F)s1)c1cccc(F)c1 1857800125 CLBVWPYWUOIRHA-UHFFFAOYSA-N 441.431 4.923 0 50 IJAA COC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 650628 VKXGPLFAXZZVQV-UHFFFAOYSA-N 441.512 4.815 0 50 IJAA COc1cccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2-c2ccccc2)c1 705999 CCUMBMVWYPLWRI-SFHVURJKSA-N 444.560 4.912 0 50 IJAA Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1Cl 758778 NKHDEAMHQYXGGP-UHFFFAOYSA-N 449.985 4.536 0 50 IJAA aggregator COc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1 1064124 JOFYDJGTBIIFLD-UHFFFAOYSA-N 440.546 4.700 0 50 IJAA COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)c(OC)c2)N(c2ccccc2)C3=O)cc1 9380275 VJDDYLRGUUCFEM-VWLOTQADSA-N 441.487 4.852 0 50 IJAA COc1ccc(NC(=O)CCC2CCN([C@@H](C)COc3ccccc3)CC2)c(OC)c1 14950576 YREAPNGJRCHGCY-IBGZPJMESA-N 426.557 4.602 0 50 IJAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccco3)C(=O)C(C)C)cc12 14987116 IZEMLOKTMFYOEK-UHFFFAOYSA-N 437.540 4.630 0 50 IJAA CC(C)OC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CC[C@@H](c1ccccc1)C2 17096569 RRXJUBNDYICMQQ-MRXNPFEDSA-N 429.538 4.779 0 50 IJAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc(F)c2)[C@H]1C(=O)c1ccccc1 239274856 ATKPPXARVSMIPU-HKQJZWTQSA-N 430.475 4.631 0 50 IJAA COc1ccc2cc(CN[C@@H]3CCOC(C)(C)C3)c(-c3ccc(OC)c(OC)c3)nc2c1 299787715 ZZVGUNZTELTSKX-HXUWFJFHSA-N 436.552 4.975 0 50 IJAA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H](C)c3ccc4c(c3)CC(=O)N4)cccc2c1=O 916432749 NJASTDRCXHCKCI-INIZCTEOSA-N 438.483 4.754 0 50 IJAA CCOc1ccccc1N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1 671651 IMNDTCMHZAAKAX-UHFFFAOYSA-N 425.916 4.665 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 1067937 PEZVDUHFMOGEAN-IEBWSBKVSA-N 443.429 4.590 0 50 IJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1 1126221 DRLFPDGSAXPMOZ-IBGZPJMESA-N 444.869 4.612 0 50 IJAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OC(C)C 1142487 OMNMYIDRMIHWSK-JOCHJYFZSA-N 439.581 4.612 0 50 IJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4F)cc3n2)cc1Cl 1169729 PNKFIHVYWVGIMO-UHFFFAOYSA-N 439.903 4.648 0 50 IJAA O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccccn2)CC1 2867775 FDCALDHWTLPEDY-UHFFFAOYSA-N 428.923 4.913 0 50 IJAA 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]4CC(=O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 8143450 QOLRLLFJMZLYQJ-VPHKEBNASA-N 430.629 4.973 0 50 IJAA in-vitro c1ccc(Cn2cc(CN(CC3CC3)C[C@H]3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1 11816294 AMAROVSOZYBAKP-XMMPIXPASA-N 445.563 4.718 0 50 IJAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4ccc(OC)c(OC)c4OC)C3)ccc2c1 11840883 PGRPDNSNTAKYPH-NRFANRHFSA-N 449.547 4.969 0 50 IJAA O=C([C@@H]1CCCCN1Cc1ccccc1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1 12479974 MAULWMUAVQGOBZ-DEOSSOPVSA-N 441.015 4.538 0 50 IJAA COc1cccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)c1 12712265 UWMSOQXLAYIMAK-SANMLTNESA-N 436.596 4.537 0 50 IJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)c1 16511523 UBKNPNBIHYTFCH-UHFFFAOYSA-N 440.293 4.950 0 50 IJAA CCc1ccc(NC(=O)C(=O)Nc2cc(-c3cc(Br)ccc3Cl)[nH]n2)cc1 225686235 HDCIXSMMMBIORW-UHFFFAOYSA-N 447.720 4.632 0 50 IJAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN1CC(=O)N1CCC[C@H]2CCCC[C@H]21 242339120 ZFBPURINRJYPBM-YSGRDPCXSA-N 438.399 4.578 0 50 IJAA Cc1ccccc1Cn1ccn2nc(-c3ccc(F)cc3)c(CN3CCCCC3)c2c1=O 263617988 QUAVKPUIZPYRBM-UHFFFAOYSA-N 430.527 4.645 0 50 IJAA O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)c1ccccc1 1875362959 ZZFDIAAQEHSJFS-RUZDIDTESA-N 427.548 4.914 0 50 IJAA Cc1nc(-c2ccc(CNC(=O)[C@H](O)Cc3cc(Cl)cc(Cl)c3)s2)cs1 2325861480 RJZVSIIUUNTWKS-MRXNPFEDSA-N 427.378 4.707 0 50 IJAA CCCc1c(C(=O)OCc2nc3cccc(Cl)c3[nH]2)nnn1-c1cccc(Cl)c1 2325870512 AIXJHQAUNUEAMH-UHFFFAOYSA-N 430.295 4.760 0 50 IJAA CCc1ccccc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1 1112318 YBOMOPVKWOOQHJ-UHFFFAOYSA-N 426.513 4.531 0 50 IJAA COc1ccc(-c2csc(NC(=O)COc3ccc(C)cc3)n2)cc1Br 1312118 PYKSCFWUMACSDK-UHFFFAOYSA-N 433.327 4.907 0 50 IJAA CCOC(=O)COc1ccccc1[C@@H]1CC(c2cccs2)=NN1C(=O)c1ccccc1 9171250 LUMRERCINMCUMH-FQEVSTJZSA-N 434.517 4.682 0 50 IJAA O=C(c1ccc2c3c(cccc13)CC2)[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 11879326 QSOLYSMDCCZTHY-GOSISDBHSA-N 428.488 4.794 0 50 IJAA O=C(Nc1cccc(F)c1)[C@@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 11973066 AOFZWAAYCJRYSM-QFIPXVFZSA-N 432.499 4.649 0 50 IJAA O=C(NCc1cccs1)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 12051511 UJIYHRMDSNQHTG-UHFFFAOYSA-N 446.572 4.908 0 50 IJAA Cc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN(Cc2cc4ccccc4o2)CC3)cc1 14993239 CLTMQULBRYLLKQ-XMMPIXPASA-N 432.564 4.881 0 50 IJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NC2CCCC2)C1 17099171 GERHSNOVXWGPHM-AWEZNQCLSA-N 434.602 4.765 0 50 IJAA Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 19913640 UKICBSNMAIAMKQ-NRFANRHFSA-N 446.982 4.673 0 50 IJAA O=C1CCCCN1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 20774598 KNVJCSIUWBXSGD-VWLOTQADSA-N 435.955 4.698 0 50 IJAA CC(C)NC[C@@H](O)COc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 96028162 YAYVVEOANXNJHP-XMMPIXPASA-N 427.548 4.944 0 50 IJAA COc1ccc(-c2noc([C@@H](NC(=O)c3ccc(Br)cc3)C(C)C)n2)cc1 252507405 WKLKQYZGSKHHCY-KRWDZBQOSA-N 430.302 4.635 0 50 IJAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253596366 QMQIQBOGXYYATH-JDMLGMJNSA-N 430.629 4.685 0 50 IJAA O=C(Nc1nc(-c2ccccn2)nc2sccc12)c1sc(Br)cc1F 1875362687 PFWXAQDRJHBUGY-UHFFFAOYSA-N 435.303 4.969 0 50 IJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(OC)c3OC)c2C(N)=O)C1 679861 AKSTXEPWTORWPM-ZDUSSCGKSA-N 430.570 4.658 0 50 IJAA Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 1139416 NJARAILAXQYHHF-UHFFFAOYSA-N 437.750 4.629 0 50 IJAA Cc1cc(C(=O)Nc2ccccc2C(=O)O)ccc1NC(=O)COc1ccccc1Cl 2836370 RLXKQEJDCIUROD-UHFFFAOYSA-N 438.867 4.616 0 50 IJAA CC(C)(C)NC(=O)c1cc(NC(=O)c2cccs2)cc(NC(=O)c2cccs2)c1 8861270 MJYPPRVDUYAKOI-UHFFFAOYSA-N 427.551 4.843 0 50 IJAA c1ccc(CN2CCC[C@]3(CCCN(Cc4nc(COc5ccccc5)no4)C3)C2)cc1 12472086 YEWFSVPHLHRDLG-SANMLTNESA-N 432.568 4.527 0 50 IJAA COc1cccc([C@@H]2CCCN2C(=O)c2cc(COc3cccc4cccnc34)on2)c1 14978930 YDUXXXHVGYLRFP-QFIPXVFZSA-N 429.476 4.788 0 50 IJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccnc2)CC1 14985153 PBLZQHFRMXWQLZ-HSZRJFAPSA-N 437.584 4.878 0 50 IJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1 15768691 ZGHUDBJYGXPCRB-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(-c3noc(C(F)F)n3)cc2)o1 253419306 MBBYXMPWARAMCQ-UHFFFAOYSA-N 434.399 4.544 0 50 IJAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N(C)[C@H]1CCCC[C@@H]1C)C(=O)OC2 1875264422 HFJZIMCOPDIHER-QIKQGBQKSA-N 429.557 4.686 0 50 IJAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(I)cc1 942808 MGCCZDRZAVHFQU-UHFFFAOYSA-N 429.257 4.976 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc1Br 1000816 UCYBUUJDYOKQPX-UHFFFAOYSA-N 427.751 4.936 0 50 IJAA COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1Br 1085745 PNGJPVDGZNPZHY-MRXNPFEDSA-N 448.791 4.547 0 50 IJAA in-vitro CC[C@@H](Oc1ccccc1)C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(=O)OC(C)C 2737721 SZBOVYFCGLUDSF-QGZVFWFLSA-N 447.553 4.983 0 50 IJAA CC(C)C(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 2905337 YMEUCVWIXSFIRC-NSHDSACASA-N 437.607 4.748 0 50 IJAA CC(C)Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccccc1Cl 12164913 LZEZQSGDDZDLQE-UHFFFAOYSA-N 432.952 4.949 0 50 IJAA Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1nc2ccccc2n1C 12301376 WVZRINIQXINAMC-HSZRJFAPSA-N 444.970 4.898 0 50 IJAA O=c1/c(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)sc2nc3ccccc3n12 15769223 LJEWSDRXMBWZPL-QRVIBDJDSA-N 425.488 4.599 0 50 IJAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1 16347071 RSLFPPQWWYDRTJ-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 245312553 VVVMRLYSMZETSR-DNVJHFABSA-N 448.906 4.790 0 50 IJAA O=C(NC1CCCCC1)[C@H](c1cccnc1)N(Cc1ccccc1)C(=O)c1ccccc1 1875362428 DWKHUPTVBYKKBC-VWLOTQADSA-N 427.548 4.914 0 50 IJAA CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Cl)c1OCC 8426761 KNFTYOJHOJIYNM-ODLFYWEKSA-N 428.941 4.525 0 50 IJAA O=C(c1cccc(-n2cccn2)c1)N1CCC[C@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 11841954 NQCVSIQXIJPTSU-SFHVURJKSA-N 433.462 4.560 0 50 IJAA COc1ccc([C@@H](C)N(C)C(=O)[C@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)cc1 12203948 FWRJSGPXVUNVRZ-CTNGQTDRSA-N 432.568 4.691 0 50 IJAA Clc1cc2c(cc1CN(CC1CCN(C3CCCC3)CC1)C[C@H]1CCCO1)OCO2 12748581 GEIOXSOUFFZXNC-OAQYLSRUSA-N 435.008 4.704 0 50 IJAA Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)Nc1ccccc1 16347788 YLENFKPZRSHDFE-UHFFFAOYSA-N 448.588 4.891 0 50 IJAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nccc(C)n1 17098694 BLKLZOZNCWBOGP-UHFFFAOYSA-N 433.942 4.684 0 50 IJAA O=C(CN1CCCCC1)Nc1ccc(Br)cc1C(=O)c1cccc(Cl)c1 239869293 CXZOKHSJALISFB-UHFFFAOYSA-N 435.749 4.758 0 50 IJAA O=C(Nc1ccccc1-n1nc2ccccc2n1)Nc1ccccc1-n1nc2ccccc2n1 252478178 AFDYTPVYIGERJS-UHFFFAOYSA-N 446.474 4.798 0 50 IJAA CC[C@H](C)[C@@H](C(=O)N[C@H]1CCCc2c1[nH]c1ccc(OC)cc21)N1Cc2ccccc2C1=O 299754362 DBIUIUGXWXMGLB-KXXXHFJOSA-N 445.563 4.741 0 50 IJAA biogenic COC(=O)[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)oc2cc(OC)ccc12 1775971337 IPEYACJHYNGAKC-OAHLLOKOSA-N 435.259 4.638 0 50 IJAA CCC1(CC)CCc2nc(NC(=O)NC[C@H]3CCS(=O)(=O)c4ccccc43)sc2C1 1875354932 UENYKYKRDQKNSR-OAHLLOKOSA-N 447.626 4.521 0 50 IJAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 1140376 QVNHFACIROFVSV-NDEPHWFRSA-N 437.495 4.856 0 50 IJAA Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1 1143679 GTYAYEFCCDCUJV-UHFFFAOYSA-N 428.561 4.575 0 50 IJAA CCCOc1ccc(-c2csc3ncn(Cc4ccc(C(=O)OC)cc4)c(=O)c23)cc1 1911994 RIDOXIAHSDJUOE-UHFFFAOYSA-N 434.517 4.749 0 50 IJAA O=C(Nc1ccc(I)cc1Cl)c1c(F)c(F)c(F)c(F)c1F 2846373 WCURIUSRYUPIHA-UHFFFAOYSA-N 447.528 4.892 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(C)c(C)c2)cc1 2985362 BOCFNLVBZMJELB-UHFFFAOYSA-N 430.614 4.604 0 50 IJAA O=C(c1cccs1)[C@H]1CCCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 11933191 PQAIPZRANIBNBR-HNNXBMFYSA-N 435.471 4.836 0 50 IJAA Cc1csc(SCC(=O)N2CCOc3ccc([C@H](O)C4CCCCC4)cc3C2)n1 12121634 IECXFUGQGLRMFL-OAQYLSRUSA-N 432.611 4.579 0 50 IJAA c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccoc3)CC2)cc1 12245166 PAJBEAKLBXSXTR-QFIPXVFZSA-N 438.597 4.570 0 50 IJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)CCc3cc(C)cc(C)c3)C2)c1 12611884 OOINVWVSFQMMDK-QFIPXVFZSA-N 436.596 4.580 0 50 IJAA N=C1NC(=O)/C(=C/c2ccc(OCCOc3cccc(C(F)(F)F)c3)c(Cl)c2)S1 16247530 FLABQQDROUVBRA-SXGWCWSVSA-N 442.846 4.955 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@H](C3)C2 102133416 ZBMPLVYUDPKIHG-VFJYMVGWSA-N 445.607 4.776 0 50 IJAA CC1=C(c2ccccc2)[C@]2(C)[C@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248331507 HJIBMEMUSZKZAV-TUJNFTBTSA-N 443.591 4.974 0 50 IJAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CC1CCOCC1 252537451 LEWAYMIEVAOZII-UHFFFAOYSA-N 434.359 4.561 0 50 IJAA Cc1ccc(CN2CC[C@H](CN(C)C(=O)c3cc(C(C)C)nc4onc(C)c34)C2)s1 328591680 MZSDMSYPKAYIKJ-QGZVFWFLSA-N 426.586 4.619 0 50 IJAA O=C1C[C@H](CNC(=O)[C@@H](Oc2ccc(F)c(Cl)c2)c2ccccc2)c2ccccc2N1 1875257391 BDPYQQSKVATRJH-MWTRTKDXSA-N 438.886 4.841 0 50 IJAA CC(=O)N1C[C@H]2[C@@H](NC(=O)Cc3c(-c4ccccc4)nc4ccccc4c3C)CCC[C@H]2C1 1875259500 KCXLWSCJNZIHGC-NZJKTDFXSA-N 441.575 4.516 0 50 IJAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)N[C@@H]1CCC[C@@H](C2CC2)C1 1875261042 NDGBSUUQEBSAEJ-UYAOXDASSA-N 426.586 4.737 0 50 IJAA CN(C)c1cc(COC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc(C(F)(F)F)c1 1875357585 MPSVZOZWOAAEBS-UHFFFAOYSA-N 449.395 4.609 0 50 IJAA CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 766522 RNEBINZWICOXDY-NSHDSACASA-N 432.518 4.535 0 50 IJAA O=C(c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCCC1 865827 KQMIMACSJDBGQK-GXSJLCMTSA-N 449.296 4.603 0 50 IJAA COc1ccccc1-c1coc2cc(O[C@@H](C)C(=O)OCc3ccccc3)ccc2c1=O 942666 IEUADZUOWWWUAQ-KRWDZBQOSA-N 430.456 4.979 0 50 IJAA biogenic COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccccc3c2=O)cc1 1299746 FMWFTXQEPJBNHG-UHFFFAOYSA-N 449.507 4.573 0 50 IJAA CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C 2597236 NZYAANONWPRUML-UHFFFAOYSA-N 428.366 4.898 0 50 IJAA COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)n2)cc1 2873574 YKFYCOYQMBMOCR-UHFFFAOYSA-N 442.500 4.737 0 50 IJAA aggregator CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 8680975 KZWMRQRADHSHEK-UHFFFAOYSA-N 435.542 4.936 0 50 IJAA COc1ccc(-n2c(CNC(=O)c3cccc(-c4ccc(F)cc4)c3)nnc2SC)cc1 12047903 CBWOEAKHFTXZTF-UHFFFAOYSA-N 448.523 4.734 0 50 IJAA Cc1ccc(Cl)cc1N1CCN([C@H]2CCC(=O)N(Cc3ccc(F)cc3F)CC2)CC1 12510641 PSMZJTVMMWWNIQ-NRFANRHFSA-N 447.957 4.630 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccs2)n1C[C@H]1CCCO1 14889279 QLKWJCBVKBMSII-LJQANCHMSA-N 428.627 4.751 0 50 IJAA COCCN(C)C(=O)c1sc2ncnc(NCc3cc4ccccc4s3)c2c1C 15069748 QFBVSIOLLUVQRK-UHFFFAOYSA-N 426.567 4.545 0 50 IJAA CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4)c3n2)cn1 20615552 CMFNOXNZVSACFH-UHFFFAOYSA-N 431.443 4.654 0 50 IJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)Nc1cccc(OCCn2ccnc2)c1 2325729500 PRVZEIJMWFMUKW-VQHVLOKHSA-N 444.466 4.940 0 50 IJAA Cc1c(C(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)oc2c1C(=O)CC(C)(C)C2 2325732144 IKGWYKHWTWEBQW-UHFFFAOYSA-N 435.524 4.608 0 50 IJAA O=C(O)[C@H]1CS[C@H](c2ccncc2)N1C(=O)c1csc(-c2ccc(Cl)cc2)c1 2325823220 KLJGOFONSNYJKI-VQIMIIECSA-N 430.938 4.805 0 50 IJAA Cn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@@H]32)nnc1-c1ccccc1 2882809 GNAZTCAVDCAUBI-HKUYNNGSSA-N 432.574 4.576 0 50 IJAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccc(Br)cc3)s2)cc1 8738105 YHWKMKALUYVBMP-UHFFFAOYSA-N 449.330 4.922 0 50 IJAA O=C(c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1)N1CCCC[C@H]1c1cccnc1 12079460 SYFKBJNWYXDETE-NRFANRHFSA-N 440.507 4.562 0 50 IJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)CCc4ccccc4)cc3)nn2)c(C)c1C 13009776 IAWSOGDRDJQRBN-UHFFFAOYSA-N 426.524 4.902 0 50 IJAA CCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1csc(C)c1C 19645078 ADSWCGGIJQRURA-UHFFFAOYSA-N 446.598 4.781 0 50 IJAA CCCCn1nc(C)c2c(C(=O)N(C)Cc3nn(CC)cc3Cl)c(Cl)c(C)nc21 20607743 XTWFDYNRXYCFKL-UHFFFAOYSA-N 437.375 4.644 0 50 IJAA Cc1cc(N2CCN(CCOc3ccc(Cl)cc3)CC2)n2ncc(-c3ccccc3)c2n1 54274616 YXYPPZRNHXYPTE-UHFFFAOYSA-N 447.970 4.559 0 50 IJAA COCCn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cc21 252509545 YQEPZOFLSNZQGP-DEOSSOPVSA-N 438.531 4.878 0 50 IJAA C[C@@H](c1ccccc1Br)N(C)S(=O)(=O)c1cccc(Br)c1 1463385762 CMDGSWSBSHZEGW-NSHDSACASA-N 433.165 4.593 0 50 IJAA CCOC(=O)N1CCC[C@H]([C@@H](C)NC(=O)NCc2cccc(Oc3ccccc3F)c2)C1 1469837127 AOYBIYXVKMOPRR-MJGOQNOKSA-N 443.519 4.674 0 50 IJAA COc1ccc(-c2nc(-c3ccc(N(C)C)nc3)nn2[C@H](C)COc2ccccc2)c(F)c1 1875347619 RFYROZHXZHACNK-QGZVFWFLSA-N 447.514 4.861 0 50 IJAA CCc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 1057518 DTVDYKQGBPJILV-UHFFFAOYSA-N 444.503 4.670 0 50 IJAA COC(=O)c1ccccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 1180800 OHMRUINJKOZRNF-UHFFFAOYSA-N 443.322 4.516 0 50 IJAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1C 2882976 FFHXJTKBQLUQFN-ZDUSSCGKSA-N 448.894 4.769 0 50 IJAA O=C(c1cccc(-n2cccn2)c1)N1CCOc2ccc([C@H](O)C3CCCCC3)cc2C1 14984336 FMDICNLBJVYEQC-RUZDIDTESA-N 431.536 4.521 0 50 IJAA Cc1ccccc1NC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2 17094978 PGGXFGLATCILHK-GJZGRUSLSA-N 426.538 4.627 0 50 IJAA C[C@@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)c4csc5c4CCCC5)c(=O)c23)C1 17097677 MXCGRUDGJGSMDU-SNVBAGLBSA-N 431.608 4.570 0 50 IJAA Cc1cc(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)cc(C)c1Cl 239284698 BXIYIWNAVDDZBX-YVZLVKDNSA-N 447.918 4.734 0 50 IJAA O=C(c1ccccc1)N1CCC(NC(=O)N2C[C@H](c3ccccc3)[C@@H]3CCCC[C@@H]32)CC1 486781249 RPYCNXMHXHHQLJ-GVAUOCQISA-N 431.580 4.659 0 50 IJAA CN1CCC[C@H](c2nnc3sc(-c4ccc(OCc5ccccc5Cl)cc4)nn23)C1 951726627 FTPBKWPWGKNTCL-INIZCTEOSA-N 439.972 4.894 0 50 IJAA CC(C)Cc1ccc2cc(C(=O)N[C@@H](C(=O)O)c3ccc(Br)cc3)[nH]c2c1 2325875720 AJCGWZNMJHWPMB-LJQANCHMSA-N 429.314 4.685 0 50 IJAA CCCCOc1ccccc1C1C(C(=O)OC)=CN(Cc2ccccc2)C=C1C(=O)OC 2805646 BSDFFTGQWXPSBQ-UHFFFAOYSA-N 435.520 4.579 0 50 IJAA Cc1cc(Cl)ccc1N(CC(=O)N[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 2958816 HUPCJZLZRAAPKV-SFHVURJKSA-N 442.968 4.721 0 50 IJAA O=C(c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)N1CCc2ccccc2C1 9435828 RHFRBUNEFCHCGM-WOJBJXKFSA-N 444.432 4.881 0 50 IJAA COc1ccc(C[C@]2(CCC(=O)NC[C@H](C)c3ccccc3)CCC(=O)N2)c2ccccc12 11881102 ZKOVVMMZQHXEBU-MMTVBGGISA-N 444.575 4.740 0 50 IJAA Cc1ccsc1C(=O)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12025658 RDKVUINHKDNMRM-NRFANRHFSA-N 430.589 4.729 0 50 IJAA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(Cc3ccc4c(c3)Cc3ccccc3-4)C2)CC1 12054405 NLKZWFYVJIYNJT-JOCHJYFZSA-N 445.651 4.803 0 50 IJAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 12374923 FUMRMDQZHPILGB-UHFFFAOYSA-N 444.457 4.954 0 50 IJAA O=C([C@@H]1CC(Cc2cccc3ccccc23)=NO1)N1CCC([C@@H](O)c2cccs2)CC1 14886555 YJNNLLBIRJJSGX-LADGPHEKSA-N 434.561 4.561 0 50 IJAA O=C(NCc1ccc2sccc2c1)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 15073819 NQXRYFPWRMNUBM-IBGZPJMESA-N 426.969 4.652 0 50 IJAA COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1 19792592 NLJFNMMJSCPMIU-UHFFFAOYSA-N 435.574 4.677 0 50 IJAA COc1cc(OC)c(OC)cc1CN1CCC[C@@H](c2n[nH]cc2-c2ccc(F)c(F)c2)C1 23338807 JRNRAAVGEHLZAB-MRXNPFEDSA-N 443.494 4.760 0 50 IJAA O=C(Oc1cccc2ccccc12)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 238997273 ADCXVHABALUTMP-JKNIEJROSA-N 435.479 4.617 0 50 IJAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)ccc1O 409413535 FXEOMKAHKWUARM-JOCHJYFZSA-N 431.492 4.786 0 50 IJAA CC(C)CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 647511 ILTOYOLVORVDRQ-ZFWWWQNUSA-N 445.283 4.692 0 50 IJAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 1003994 ULAUCLVWYFUYFI-UHFFFAOYSA-N 445.338 4.527 0 50 IJAA COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)C3CCCCC3)c2)c2ccccc12 1111284 PPKLFISYXDXUFZ-UHFFFAOYSA-N 446.551 4.661 0 50 IJAA COc1cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc(OC)c1OC 1210229 YSEGNDMFSDKRJE-UHFFFAOYSA-N 434.448 4.787 0 50 IJAA COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 1215907 DMZZAKSKGGHTTJ-UHFFFAOYSA-N 440.912 4.836 0 50 IJAA COc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(C)cc1 1219063 MQALZBZQOLWIKI-UHFFFAOYSA-N 426.476 4.694 0 50 IJAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc2cc(O)ccc12 2875823 VKKXNRYWECBHKN-UHFFFAOYSA-N 445.338 4.752 0 50 IJAA Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C 8438945 MVEXTFKMNMAEDZ-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA CC(C)CC[C@@]1(C2CCN(CC(c3ccccc3)c3ccccc3)CC2)NC(=O)NC1=O 11881865 GYTZMOZGWDWOMX-MHZLTWQESA-N 433.596 4.545 0 50 IJAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CC1C2CC3CC(C2)CC1C3 12150200 SPOHSJVVVQWXTN-SGRZJPDBSA-N 445.003 4.612 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2cc(CC(C)C)[nH]n2)C1 15072523 YSUDIRJMLMCPPX-QGZVFWFLSA-N 432.996 4.901 0 50 IJAA O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 101360573 RMGUYBFXTMUGFD-JPMIEVGJSA-N 447.490 4.808 0 50 IJAA CCOc1ccc(-c2nc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)no2)cc1OCC 169755215 YZPJOHRHTNZCSO-HNNXBMFYSA-N 427.888 4.708 0 50 IJAA COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1OC 253408788 LBPIBFZHWHHHHR-GOSISDBHSA-N 428.440 4.918 0 50 IJAA biogenic COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(OC)c1O 263586672 WUDVBKNKJGZIAS-GOSISDBHSA-N 428.488 4.887 0 50 IJAA biogenic c1ccc2nc(N3CCOCC3)c(CN3CCC[C@@H](c4nc5ccccc5o4)C3)cc2c1 768246233 VQXRCPKZMAWUDQ-HXUWFJFHSA-N 428.536 4.592 0 50 IJAA O=C(c1ccccc1)c1nc[nH]c1-c1nc(-c2cccc(Cn3cnc4ccccc43)c2)no1 904489014 BMPZYVYAZUZSQN-UHFFFAOYSA-N 446.470 4.756 0 50 IJAA O=C(Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1)c1cnn(C2CCCCC2)c1 1327510278 LYHDGJQKADAMNS-UHFFFAOYSA-N 441.539 4.537 0 50 IJAA CC(C)OC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2C)sc2c1CCCCC2 659829 LQAOTALGWLIYRU-UHFFFAOYSA-N 429.464 4.587 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C)c3)c2)cc1 832271 OLVIHIKUEMCMIK-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(C)cc3)cc2)cc1 1146682 AAXQCNJZTZXIBN-UHFFFAOYSA-N 442.562 4.535 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)cc3n2)cc1 1216661 XAONZIIQKVFHQN-AWEZNQCLSA-N 440.425 4.915 0 50 IJAA CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc(C)c1C 1896142 DHBNWFRRAXVUSM-UHFFFAOYSA-N 435.596 4.894 0 50 IJAA CCCCNC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2088404 KMNZIUAQJGRPHZ-GJZGRUSLSA-N 445.283 4.836 0 50 IJAA Cc1cccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 2884461 YTWPLZAKDDWQJE-UHFFFAOYSA-N 447.000 4.850 0 50 IJAA CN1C(=O)[C@@]2(Nc3ccccc3-c3nc4ccccc4n32)c2cc(Br)ccc21 8654336 GATYPCFUIQXRNY-JOCHJYFZSA-N 431.293 4.569 0 50 IJAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(CCC(C)C)CC2)[C@H]1OC 11815116 CTTYMQDCPKTZAT-RPBOFIJWSA-N 436.596 4.575 0 50 IJAA CC(C)Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccncc1 14883798 XBWFKTMHHGVBDA-BQYQJAHWSA-N 441.988 4.604 0 50 IJAA COc1ccc(-c2nc(CN3CCCC[C@H]3CCN3CCOCC3)c(C)o2)c2ccccc12 14976003 ZDMIVYFBGRKNCO-NRFANRHFSA-N 449.595 4.889 0 50 IJAA CN(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CCC(=O)N(CCOc2ccc(F)cc2)CC1 14991316 IXMZZXZJFOPGDQ-OJNXCIKNSA-N 428.592 4.734 0 50 IJAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3ccc5c(c3)OCCO5)CC4)ccc2s1 19113007 JESYLYIKTBASEO-LJQANCHMSA-N 449.576 4.617 0 50 IJAA Fc1cccc(CN2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)c1 19637130 HLJWCJYRMRUCCP-UHFFFAOYSA-N 442.785 4.756 0 50 IJAA COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1 20166201 GAGZEGAZKAPJPQ-UHFFFAOYSA-N 437.543 4.868 0 50 IJAA Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CN1CCOCC1)CO3 28766051 HQVHOQAKMCMIIM-FQEVSTJZSA-N 426.516 4.600 0 50 IJAA biogenic,in-vitro Cn1cc(-c2nnc([C@H]3Cc4ccccc4CN3Cc3ccccc3)o2)c(C(F)(F)F)n1 1322973364 LLJYKQNTOWIAOK-LJQANCHMSA-N 439.441 4.789 0 50 IJAA Cc1nc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c(-c2ccccc2)o1 1775965183 WYHKKRTVEMAHSS-UHFFFAOYSA-N 439.562 4.828 0 50 IJAA O=C(NC[C@H](c1cccc(O)c1)N1CCCC1)C1CC(c2ccc(C(F)(F)F)cc2)C1 1875254508 QNWLCDZFMWTPET-OBFZPWGMSA-N 432.486 4.858 0 50 IJAA COc1ccc(CCNC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1 2093365 IKANLDMCFJPGKF-UHFFFAOYSA-N 433.504 4.765 0 50 IJAA biogenic CCCCSCCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21 8590404 ZKKTZTUSOIDNGZ-UHFFFAOYSA-N 433.961 4.527 0 50 IJAA Cc1cccc(Cc2nnc(CCC(=O)NCC[C@H](c3ccc(F)cc3)c3ccco3)o2)c1 12208035 JVRKUVBLVCPDOK-JOCHJYFZSA-N 447.510 4.972 0 50 IJAA NC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)sc2c1CCCC2 13321317 FESZNABUKDIOLB-UHFFFAOYSA-N 428.517 4.588 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccc(COC)o2)CC1 13595662 HMDZNMMRZHHLQY-UHFFFAOYSA-N 439.474 4.833 0 50 IJAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)CCc2cccs2)C1 14981838 UYTUWPVERLWOKX-IBGZPJMESA-N 438.622 4.873 0 50 IJAA CC(C)(C)c1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)CCOc4ccccc4)CC[C@@H]32)cc1 14987430 FZLCSFRWTVQFNR-RDGATRHJSA-N 448.607 4.906 0 50 IJAA COc1ccccc1-c1cc2nc(C)cc(N3CCN(C/C=C/c4ccccc4)CC3)n2n1 15670911 YOSAQWYEYCJQME-DHZHZOJOSA-N 439.563 4.549 0 50 IJAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5C[C@H](C)C[C@@H](C)C5)C4=O)cc3)sc2c1 169620581 LIRLVWHOPDYVRL-LZJOCLMNSA-N 433.577 4.882 0 50 IJAA Cc1ccc(-c2nc(C)c(-c3nc([C@H]4CN(C)CCO4)nn3[C@H](C)C(C)C)s2)cc1 1875347634 AMLLIKHTQVCBLD-IEBWSBKVSA-N 425.602 4.906 0 50 IJAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O[C@H](C)C(=O)OC)cc12 623805 ZHTISFPMDYKZOX-GFCCVEGCSA-N 447.281 4.979 0 50 IJAA biogenic Cc1cccc(-n2c(SC(C)C)nc3ccc(I)cc3c2=O)c1 2117774 MFDDCGNRIYTMQG-UHFFFAOYSA-N 436.318 4.799 0 50 IJAA Cc1cccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 2881015 KUQZPCMPGMOEKW-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CC[C@@H](NC(=O)C1CCN(c2nc(C)c3cc4c(cc3n2)CCC4)CC1)c1cccs1 12040743 PWLWVBAGCFPAAX-OAQYLSRUSA-N 434.609 4.972 0 50 IJAA C/C=C(\C)CN1CCC(c2nnc(SC[C@@H]3CCCO3)n2-c2cccc(OC)c2)CC1 12164665 DSRLCGCKYZBRQL-BEBKYVLXSA-N 442.629 4.693 0 50 IJAA CCN(CC)C(=O)C1CCN(Cc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)CC1 12223864 REWCDXQRSWNHSW-UHFFFAOYSA-N 446.595 4.628 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)CCC(F)(F)F)CC1 14975223 HQZJYUPYNAHIGC-NRFANRHFSA-N 426.523 4.557 0 50 IJAA COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)N[C@@H]1c1csc(C2CC2)n1 170623367 WIYGKMMCCPKNDO-MRXNPFEDSA-N 448.342 4.501 0 50 IJAA Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)NCc3ccc(O)nc3)cc12 170633102 QLHLZCOLTJPICH-UHFFFAOYSA-N 447.347 4.792 0 50 IJAA CCOC(=O)c1cc(Br)cc(CC)c1NC(=O)c1oc2c(c1C)C(=O)CCC2 225474823 NJEMMDHSPWUYRA-UHFFFAOYSA-N 448.313 4.861 0 50 IJAA CC(=O)c1cc(C)cc2c1N(C(=O)CSc1nnnn1-c1ccccc1)C(C)(C)C[C@H]2C 334161398 ZFHKAOHOKJEIHO-MRXNPFEDSA-N 449.580 4.584 0 50 IJAA O=C(/C=C/c1ccc2ccccc2n1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 726536964 JXXLZMOVILBXLX-JXOMPUQVSA-N 428.467 4.843 0 50 IJAA Cc1cc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)nc(-c2ccccc2)n1 1776004958 UGRPBTDMDLAURX-UHFFFAOYSA-N 434.503 4.961 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 839606 WVKVNARPUAXTDN-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA O=S(=O)(Nc1ccc(I)cc1)c1ccc(-c2ccccc2)cc1 888016 XKXPVQQPDNKHHR-UHFFFAOYSA-N 435.286 4.759 0 50 IJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1F 1056722 KGWNRSJYZZPXHX-UHFFFAOYSA-N 439.541 4.958 0 50 IJAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(Cl)c1Cl 1142237 NYCVDEYICHYGKZ-UHFFFAOYSA-N 444.771 4.610 0 50 IJAA CCOC(=O)c1c(NC(=S)N[C@H](C)c2ccc3c(c2)OCO3)sc2c1CCCCC2 2858780 UGLNRSBERQPRSV-CYBMUJFWSA-N 446.594 4.970 0 50 IJAA C[C@H]1CCc2c(sc3nc(-c4cc5cc(Br)ccc5oc4=O)[nH]c(=O)c23)C1 8588374 NPHSFQFAFCJIAJ-VIFPVBQESA-N 443.322 4.645 0 50 IJAA O[C@@H](COc1ccccc1Br)CN(Cc1ccccc1)Cc1ccccc1 10013467 MKRMYZKHOYXMEQ-OAQYLSRUSA-N 426.354 4.891 0 50 IJAA Cn1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)c(-c2ccccc2)n1 11842450 JCSLDPHKODMWCC-SANMLTNESA-N 436.644 4.723 0 50 IJAA COc1ccc(C[C@@]2(CCC(=O)NC[C@@H](C)c3ccccc3)CCC(=O)N2)c2ccccc12 11881099 ZKOVVMMZQHXEBU-PIIWDFAUSA-N 444.575 4.740 0 50 IJAA CC(=O)Nc1cccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)c1 12031171 ITOPTOBYTMXCEV-QHCPKHFHSA-N 430.552 4.936 0 50 IJAA Cc1ccc2[nH]c(SCC(=O)N3CCC(c4ccnc(-c5ccccc5)n4)CC3)nc2c1 12031628 GZQJGHMETHJPBO-UHFFFAOYSA-N 443.576 4.827 0 50 IJAA COC(=O)[C@H](NC(=O)NC12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2)c1ccccc1 12276980 LOFRWOSPRKIQQQ-KVZSWVQQSA-N 432.564 4.799 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2N(C)C)CC1 12300121 LGVGYQKEUNKQQH-VWLOTQADSA-N 449.639 4.594 0 50 IJAA COc1ccc(-n2cc(CN[C@@H](C)CCn3cccn3)c(-c3ccccc3Cl)n2)cc1 12315682 OKGKSHZLULYLLI-SFHVURJKSA-N 435.959 4.966 0 50 IJAA Cc1cc(C)c(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 16319812 SHWUSHWEBRRDGW-UHFFFAOYSA-N 440.540 4.581 0 50 IJAA CCOc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 17100063 HVAGEMSHEJVDCO-UHFFFAOYSA-N 436.459 4.630 0 50 IJAA CCOc1cc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)ccc1OC 19787489 FHDGCDWHEKJIQH-UHFFFAOYSA-N 430.548 4.719 0 50 IJAA COc1ccccc1-c1csc([C@H]2CCCN(C(=O)C(F)(F)c3ccccn3)C2)n1 225565744 ZKAQXYSQOUJKAQ-HNNXBMFYSA-N 429.492 4.712 0 50 IJAA C[C@@H](c1cc2ccccc2o1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 230099556 JGGBCVUNYOKBQR-XOBRGWDASA-N 445.441 4.732 0 50 IJAA CC(C)(C)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 239402814 RERBILWPBDDPLO-JVAGSPMVSA-N 445.559 4.532 0 50 IJAA C[C@H]1c2ccccc2CCN1C(=O)c1ccnc(C(=O)N2CCc3ccccc3[C@H]2C)c1 469347940 QIEDWPZSFAFLFO-RBUKOAKNSA-N 425.532 4.601 0 50 IJAA Cc1ccc([C@@H](OC[C@@H](O)CNC2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 1875258623 OXSCQEPFKAZKIV-NSOVKSMOSA-N 448.582 4.860 0 50 IJAA CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 731780 YNVSCSMKATUJAE-UHFFFAOYSA-N 445.544 4.688 0 50 IJAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)c1 836729 ZESSZCVWILCCMK-MRXNPFEDSA-N 430.788 4.716 0 50 IJAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccco1 2249155 QRDJWQYZRKDNEV-UHFFFAOYSA-N 442.294 4.977 0 50 IJAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 2812930 BQYXAJDNXFGUPA-UHFFFAOYSA-N 432.973 4.542 0 50 IJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NC12CC3CC(CC(C3)C1)C2 12000192 UPQMSDRXQWLYPU-DNOZHDGYSA-N 430.592 4.896 0 50 IJAA CC(C)Cn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccncc1 12152850 DOVFFKPHEOHLIZ-UHFFFAOYSA-N 449.502 4.570 0 50 IJAA COc1ccc(CNCC[C@H]2CCC(=O)N2CCc2nc(-c3ccccc3)cs2)cc1 12190551 CDQRXMHVANDDFE-OAQYLSRUSA-N 435.593 4.532 0 50 IJAA C[C@@H](CCN1CCC(c2nnc(SCCN3CCCCC3)n2C)CC1)c1ccccc1 12281468 RVRRPBZMKBVAOZ-NRFANRHFSA-N 441.689 4.766 0 50 IJAA COc1ccc([C@@H](C)NC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cc1 12303747 AMRAEZFUNAIEKE-HXUWFJFHSA-N 445.563 4.625 0 50 IJAA Cc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H]3c3nc4ccccc4s3)CCC(=O)N2)cc1 12338051 NYFNIGKKBLNPBS-QFQXNSOFSA-N 447.604 4.940 0 50 IJAA CN(Cc1nc2ccccc2[nH]1)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 12445061 PRCRDACOOJGLSF-UHFFFAOYSA-N 449.942 4.661 0 50 IJAA O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN2CCC(c3ccccc3)CC2)[nH]c1=O 14993977 OPJLRCXXEMFCTR-SANMLTNESA-N 441.575 4.562 0 50 IJAA COc1ccccc1OCCn1c(=N)n(CCOc2ccc(Cl)cc2)c2ccccc21 19900362 FZNHTSLBPGAQDV-UHFFFAOYSA-N 437.927 4.742 0 50 IJAA CC1(C)C[C@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1 34866048 DKNDOKIVCXTFHJ-OAHLLOKOSA-N 431.379 4.733 0 50 IJAA CCCC[Sn](CCCC)(CCCC)c1cc(C(=O)OCC)no1 169745196 LDFBGRFJCWKQCA-UHFFFAOYSA-N 430.177 4.907 0 50 IJAA O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccsc2)C[C@H]1c1ccco1 170618219 GFBLNOVVBFKGMV-QHCPKHFHSA-N 433.577 4.974 0 50 IJAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC(C)C)cc5)no4)cc3CO2)cc1 263618370 SPXWWACPQOHROS-QFIPXVFZSA-N 432.480 4.667 0 50 IJAA Cc1cc2ncc(C(=O)Nc3ccc(Oc4ccc(C(F)(F)F)cn4)c(F)c3)c(C)n2n1 499249533 KMXYZKYYGFJNOS-UHFFFAOYSA-N 445.376 4.944 0 50 IJAA C[C@H](NC(=O)Nc1ncc(Cc2c(Cl)cccc2Cl)s1)c1nnc2ccccn12 1875257993 MVORHICWJRZRFO-NSHDSACASA-N 447.351 4.966 0 50 IJAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)c1 1000800 QISKOPFDCKOACB-UHFFFAOYSA-N 433.533 4.853 0 50 IJAA O=C(NC(=O)c1ccccc1)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 1428137 PXYIEXRZQIBVOM-UHFFFAOYSA-N 442.319 4.872 0 50 IJAA CCOC(=O)c1ccc(COc2nc3ccccc3nc2-c2ccccc2NC(C)=O)o1 2867269 JCLWBWNMPHVTGE-UHFFFAOYSA-N 431.448 4.604 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCCC3)[C@H](C(=O)O)C1 19641667 MDZNQBAQTNSFBQ-QZTJIDSGSA-N 444.597 4.685 0 50 IJAA S=C(Nc1ccc2c(c1)OCO2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20364093 PTTQEIBWXIVEJU-UHFFFAOYSA-N 431.561 4.519 0 50 IJAA Cc1cc(=O)c(C(=O)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 299768150 JQMAKXVGNXKRQN-GOSISDBHSA-N 432.423 4.647 0 50 IJAA Cc1cc(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)c(C)n1Cc1ccccc1 302533916 JZSPPTPKNJIJGY-VWLOTQADSA-N 443.591 4.871 0 50 IJAA CC(C)C[C@H](NC(=O)N=c1[nH]nc(C2CCOCC2)s1)c1cccc(C(F)(F)F)c1 1875320472 QWBWUWVXOJGHFL-INIZCTEOSA-N 442.507 4.782 0 50 IJAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(Br)cc2)cs1 687145 SRQGDTHJRNNRTO-KRXBUXKQSA-N 429.295 4.953 0 50 IJAA O=C(NCc1ccccc1F)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720062 AFFJMKFJTLRZLN-UHFFFAOYSA-N 436.846 4.815 0 50 IJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)o2)cc1 857420 XZUHVFFWQWXQNR-UHFFFAOYSA-N 434.315 4.547 0 50 IJAA CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 1061359 MDIBXHPOSBTXRP-MRXNPFEDSA-N 426.563 4.700 0 50 IJAA CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 2051995 YNWHMXFCVUUPHQ-UHFFFAOYSA-N 427.320 4.599 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1Br 2217031 AKWNDZVGESJDGH-UHFFFAOYSA-N 433.249 4.603 0 50 IJAA O=C(N[C@H]1CCCc2ccccc21)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2779257 ZOSGFDVULNKBGD-INIZCTEOSA-N 426.398 4.816 0 50 IJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)CC(F)(F)F)C1 12195846 TZJYNRFQSJLFJT-KRWDZBQOSA-N 429.442 4.964 0 50 IJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc(C(C)C)[nH]n2)CC1 12208230 ZUYZTFRBQRVVKY-UHFFFAOYSA-N 437.506 4.940 0 50 IJAA Cc1ncc(CN2CCC[C@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)s1 12301180 UGLXKZXQNSBRGE-SFHVURJKSA-N 431.565 4.846 0 50 IJAA Cn1cc(-c2cc(C(=O)Nc3cnn(Cc4cccc(Cl)c4)c3)c3ccccc3n2)cn1 13960117 LLENLJVDGNIBHB-UHFFFAOYSA-N 442.910 4.786 0 50 IJAA COc1cc(CN(Cc2ccccn2)C(=O)[C@@H]2CCCO2)ccc1OC1CCCCCC1 14972590 PWEOZQKBZSAZQI-DEOSSOPVSA-N 438.568 4.900 0 50 IJAA O=C(Nc1ccc(F)c(F)c1)[C@H]1CC12CCN(C1CCN(Cc3ccccc3)CC1)CC2 15008101 ROAPUTOJPNURSI-JOCHJYFZSA-N 439.550 4.670 0 50 IJAA Cn1c(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)nc2ccccc21 20600967 RRQXEYZLLSAJMS-QHCPKHFHSA-N 437.676 4.516 0 50 IJAA CC(=O)Nc1cccc([C@H](C)OC(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C(F)(F)F)c1 170619567 QCRINRPYCNDIIK-RVHYNSKXSA-N 434.458 4.560 0 50 IJAA O=C(CCc1nc(C2CCCC2)no1)Nc1cc(Br)ccc1N1CCCC1 478232339 RHAMNOBPCKOYQK-UHFFFAOYSA-N 433.350 4.661 0 50 IJAA Cc1ccc(CNC(=O)C2CCN(C(=O)c3cncc(-c4cccc(C)c4)c3)CC2)cc1 490659350 ZRBJYUMKMJGIDU-UHFFFAOYSA-N 427.548 4.534 0 50 IJAA Cc1ccccc1-n1nc(CCOC2CCCCC2)nc1-c1cn(-c2ccccc2)nn1 1875346837 CKVDECAHJMPIEZ-UHFFFAOYSA-N 428.540 4.715 0 50 IJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccn4)cc3n2)s1 655298 FMRNULAYCDIHFI-UHFFFAOYSA-N 431.443 4.995 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccncc1 664297 SZFHKQRLYTYDEN-UHFFFAOYSA-N 441.866 4.763 0 50 IJAA CCOC(=O)C1=C(CSc2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 1059706 ARNSPWNBWMCTQW-GOSISDBHSA-N 437.348 4.957 0 50 IJAA Cc1ccccc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 1171110 WOLAPAUPLUKUJI-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CCO[P@@](=O)(/C(=C(\NC(=O)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1 2461381 XNZWRPASZQULOA-YRVJHYTPSA-N 435.416 4.510 0 50 IJAA CCOc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 9266050 JBBOYXYXYCJNGF-UHFFFAOYSA-N 448.544 4.631 0 50 IJAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CCC(=O)N(Cc2ccccc2F)C1 12091210 CWPKKKBIGWWQCX-DEOSSOPVSA-N 444.550 4.903 0 50 IJAA Cc1cccc(CNc2ncnc3sc(C(=O)NC[C@@H](C)c4ccccc4)c(C)c23)n1 12191380 OAYMSYUHGHCOHI-OAHLLOKOSA-N 431.565 4.849 0 50 IJAA Cc1nnc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)CCc3cccs3)c2)s1 12198334 KMNTZNTUXRGKNX-LJQANCHMSA-N 440.594 4.527 0 50 IJAA CCCCN(C(=O)c1ccccc1Br)c1nc(C)c(C(=O)OCC)s1 13961404 RIBHCNIOUPUXNF-UHFFFAOYSA-N 425.348 4.838 0 50 IJAA CC(C)NC(=O)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1Cc1ccccc1Cl 20272011 JJXBNYBBYWWTCR-DHLKQENFSA-N 435.999 4.751 0 50 IJAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)c1 137812950 WTGWVVNWSIZOJE-YTFSRNRJSA-N 448.906 4.708 0 50 IJAA CC1(C)[C@H](c2cc(F)c(F)c(F)c2)CCN1C(=O)NC[C@]1(C)COc2ccccc2O1 1470919446 TZYPNIIRFABVJE-NPMXOYFQSA-N 434.458 4.612 0 50 IJAA Clc1ccc(CN2C[C@H]3CN(Cc4cc[nH]n4)C[C@@]3(CCc3ccccc3)C2)s1 1772815840 ZMZXLVHCKNCPMS-XXBNENTESA-N 427.017 4.691 0 50 IJAA COc1cc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c(OC)cc1Br 2325869619 WDIGJKAUNVVKAV-UHFFFAOYSA-N 448.338 4.934 0 50 IJAA COc1ccc(OC)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1064762 ZBOPEJPKVUXOKQ-UHFFFAOYSA-N 445.338 4.746 0 50 IJAA COc1ccc(CCNC(=O)[C@H]2CC2(c2cccc(C)c2)c2cccc(C)c2)cc1OC 1186856 YAIWXNHRDYHHPJ-XMMPIXPASA-N 429.560 4.986 0 50 IJAA CCOc1c(Br)cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1OC 1215883 AOHNSEAYCVWKQG-BLDRAUNHSA-N 428.282 4.866 0 50 IJAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1 1264670 SRZCCUYFJZQLGE-UHFFFAOYSA-N 425.916 4.643 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2ccccc2OC(F)F)CC1)N1CCCCC1 12004755 BHFAHHDWWFVRNP-UHFFFAOYSA-N 444.522 4.958 0 50 IJAA Cc1c([C@@H](C)NC(=O)c2cccc(N3CCOCC3)c2)cnn1-c1cccc2ccccc12 12305411 YPCLUDMWFVGJTH-LJQANCHMSA-N 440.547 4.662 0 50 IJAA C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc(Cl)c1Cl 12380886 CUBYDPDYQIGGSQ-MRVPVSSYSA-N 442.151 4.606 0 50 IJAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)c(OC)c1 12458796 WFXBAFUSILJGIW-HNNXBMFYSA-N 436.430 4.849 0 50 IJAA CC1(C)C[C@@H](NC2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)CCO1 14883131 FHWSXWDODIINNE-FQEVSTJZSA-N 425.548 4.594 0 50 IJAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 19633076 TWUMTSWYBJCVKU-VQTJNVASSA-N 441.000 4.939 0 50 IJAA Fc1ccc(F)c(-c2cn[nH]c2[C@H]2CCCN(Cc3cccn3-c3nccs3)C2)c1 20995965 FOJDJXZHSWEPOC-HNNXBMFYSA-N 425.508 4.982 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2ccccc2C(F)(F)F)CC1)N1CCCC1 55568993 ZKTISNLWRNOIEO-UHFFFAOYSA-N 432.486 4.985 0 50 IJAA CSc1cc(C(=O)Nc2cc(C(N)=O)ccc2OCC(F)F)c(Cl)cc1Cl 253429829 IMSDCOQROBCARE-UHFFFAOYSA-N 435.279 4.710 0 50 IJAA 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]4CC(=O)[C@]32C)O[C@]12CC[C@@H](C)CO2 257357881 QOLRLLFJMZLYQJ-ZRLWHYHISA-N 430.629 4.973 0 50 IJAA C[C@@H](NC(=O)c1ccccc1NCc1ccccc1Cl)c1ccc2c(c1)CC(=O)N2C 764141000 RIYUENKUBZFDAQ-MRXNPFEDSA-N 433.939 4.962 0 50 IJAA COc1ccc([C@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(C)C)cc1 886025720 XMWGZGZHKRWCFG-LGHVAUGASA-N 437.628 4.997 0 50 IJAA O=C(CSc1ccc(Cl)cc1)NCc1nnc(-c2cccc(Br)c2)o1 1875257329 VJRQZPRAZWKVKG-UHFFFAOYSA-N 438.734 4.561 0 50 IJAA CC(C)(C)c1n[nH]cc1CN(Cc1ccc2oc(O)nc2c1)Cc1c[nH]nc1C(C)(C)C 2325871742 XDLQGIBNBQNBQP-UHFFFAOYSA-N 436.560 4.777 0 50 IJAA COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1Cc1ccccc1 643359 BJHJYWUAEPAELH-UHFFFAOYSA-N 431.517 4.602 0 50 IJAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)o2)c1 653295 BKPKOMQXPICDOL-NRFANRHFSA-N 442.409 4.711 0 50 IJAA Cc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1 916238 JTILVISHPVQSOM-UHFFFAOYSA-N 444.560 4.945 0 50 IJAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2cccc(OC)c2oc1=O 1055437 UKUPHOZPKKFEMI-UHFFFAOYSA-N 435.457 4.569 0 50 IJAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccc(Br)cc2)NC(=S)N1 1188365 UKZLBNIWRMNBOK-INIZCTEOSA-N 436.762 4.534 0 50 IJAA in-vitro CSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 1203486 VOWMBOOOLDJRLT-LJQANCHMSA-N 436.928 4.911 0 50 IJAA CCSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1OC)Nc1ccccc1-2 2906341 MONGQPCTNUIPAN-QGZVFWFLSA-N 445.342 4.925 0 50 IJAA CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc1ccc(OC)cc1 3831024 VYVKHNNGDFVQGA-IBGZPJMESA-N 429.557 4.603 0 50 IJAA biogenic,world CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cccc(-c3ncc[nH]3)c2)CC1 12434335 UBSVTMPZHLWWKR-UHFFFAOYSA-N 445.563 4.885 0 50 IJAA Cc1ccc(-c2nc(NCc3ccccc3)n(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 16400933 IIJJPDVRUKEHJU-UHFFFAOYSA-N 438.940 4.756 0 50 IJAA O=C1C[C@@H](Sc2nc(-c3ccccc3)n[nH]2)C(=O)N1c1ccc(Oc2ccccc2)cc1 96299645 FFOQLSDMDKSOHE-HXUWFJFHSA-N 442.500 4.688 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 239222114 UJVSYIOZERQANX-RNIPGJKVSA-N 439.533 4.752 0 50 IJAA CNC(=O)C[C@H](NC(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1 430903747 LATIPMCSDGETTD-ZCNNSNEGSA-N 433.474 4.518 0 50 IJAA Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N1CC[C@@H](Oc2ccncc2)C1 447681624 PXDGJDJUWIGWGZ-MRXNPFEDSA-N 441.940 4.651 0 50 IJAA Cc1ccc(F)c(C(=O)N2CCO[C@@H](c3cccc(OC(F)F)c3)C2)c1Br 469697132 DPMFTWGWSYTMDC-OAHLLOKOSA-N 444.247 4.712 0 50 IJAA C[C@@H]1CCc2nc(Cl)[nH]c(=NC[C@@H]3CCCN(C(=O)C4CC(C)(C(C)(C)C)C4)C3)c2C1 1875337982 LCYDRKHOHYMVON-NGYLQFBNSA-N 447.067 4.790 0 50 IJAA O=C1[C@@H](Oc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N1c1cccc(C(F)(F)F)c1 720751 UVTHWVMWBLCZPQ-RTWAWAEBSA-N 427.378 4.970 0 50 IJAA O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2 901354 KWVLNQHWVZKMSN-UHFFFAOYSA-N 439.440 4.683 0 50 IJAA COc1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 969889 UWXBIICEINFCLN-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA CCOc1ccc(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OC(C)C)cc1 994988 UYUWFFROYDLRGK-UHFFFAOYSA-N 446.569 4.755 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CCC2 1200006 AITNVZKCOHMAHB-UHFFFAOYSA-N 447.553 4.862 0 50 IJAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1 3121886 KDVUKPVQKAFBHT-AWEZNQCLSA-N 432.760 4.596 0 50 IJAA Cc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H]3c3nc4ccccc4s3)CCC(=O)N2)cc1 12338052 NYFNIGKKBLNPBS-LVXARBLLSA-N 447.604 4.940 0 50 IJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc3nccnc3c2)CC1 12429771 OKSJVKGFQNVXGQ-UHFFFAOYSA-N 446.595 4.649 0 50 IJAA COc1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)cc1OC 12513631 CASXFQWVWAUGKD-UHFFFAOYSA-N 447.922 4.940 0 50 IJAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1 16426454 RJFUTOZAFZRMTJ-UHFFFAOYSA-N 444.350 4.984 0 50 IJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4cccc(OC)c4)CC3)ccc21 19773686 PKGYFKYQGFCZFQ-UHFFFAOYSA-N 427.548 4.781 0 50 IJAA C[C@@H](NC(=O)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)c1ccc2c(c1)CCCC2 446582628 OQXTYRYGLHGVLO-JLTOFOAXSA-N 443.473 4.852 0 50 IJAA CC(C)Oc1ccc(CNC[C@H](CO)[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1 5230901 NRARPXMUASFVEM-SQHAQQRYSA-N 425.613 4.990 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3nc4c(s3)CCCC4)C2)c(C)c1 12594909 UOXYZIBJUYPVMC-SFHVURJKSA-N 427.614 4.970 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2c(C)nn(C)c2Cl)C[C@H]2CCCO2)CC1 14960551 PMVWLUYHMSWOAL-HSZRJFAPSA-N 445.051 4.584 0 50 IJAA Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)[C@@H]1CCN(c2ccccc2Cl)C1=O 170624979 QXQSILRRYDSCDE-GOSISDBHSA-N 444.318 4.834 0 50 IJAA Cn1cccc1CN1CC(O)=C(c2nc(-c3ccc(Br)cc3)cs2)C1=N 252571320 XTNYQSMRJDRFGG-UHFFFAOYSA-N 429.343 4.673 0 50 IJAA Cc1cc(C(=O)NC[C@@H](c2ccc(C)o2)c2c[nH]c3ccccc23)c2c(C)nn(C)c2n1 952964010 OIUWYGUGSFBWCU-HXUWFJFHSA-N 427.508 4.530 0 50 IJAA O[C@H](c1ccc(Br)cc1)[C@@H]1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 1875260280 KBWFFEOAALFYNZ-XMSQKQJNSA-N 426.358 4.785 0 50 IJAA CC[C@@](C)(NC(=O)c1cccc(Nc2ccc(C)cn2)c1)c1nc(O)c2c(n1)CCCC2 1875350800 ATOMQAKPEUDYQZ-RUZDIDTESA-N 431.540 4.563 0 50 IJAA CC(C)(C)OC(=O)N1C[C@H](CN=c2ccc(C(F)(F)C(F)(F)F)c[nH]2)[C@H]2CCCC[C@@H]21 1875352017 QEKNQPDMYFYNJT-IMJJTQAJSA-N 449.464 4.995 0 50 IJAA O=C1Nc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)c3cccc1c23 2503433 HMUGEFMHPGUCNN-UHFFFAOYSA-N 428.513 4.797 0 50 IJAA COc1ccc(-c2ncc(CN3CCC[C@](CO)(CCCc4ccccc4)C3)cn2)cc1 11873088 DBQMFTCJHYMDHC-HHHXNRCGSA-N 431.580 4.750 0 50 IJAA CC(=O)Nc1cc(C(=O)N(C)Cc2ccsc2)cc2ncn(Cc3ccc(F)cc3)c12 12167380 VUODCYRQWSTQDI-UHFFFAOYSA-N 436.512 4.516 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)Cc2ccsc2)c1 12301379 AMKCPYKLLKYJRV-UHFFFAOYSA-N 428.598 4.815 0 50 IJAA O=C(CCc1cccs1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12386820 PMYSKEWKJAFPEX-JOCHJYFZSA-N 444.616 4.740 0 50 IJAA COCc1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)ccc1OC 12448178 MGZBZWNAJRCLKV-UHFFFAOYSA-N 437.628 4.893 0 50 IJAA COc1ccc(NC(=O)CCC2CCN(Cc3nc(C(C)C)cs3)CC2)c(OC)c1 12572848 NCKKRHMLQNIHMI-UHFFFAOYSA-N 431.602 4.915 0 50 IJAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(Cc2cccn2-c2ncccn2)C1 14981632 JJPPVYOJTQCJFZ-JHVZDVHPSA-N 430.552 4.516 0 50 IJAA COc1cccc(CC(=O)NC[C@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)c1 14990936 BQOFUCPNUPSJPC-JOCHJYFZSA-N 447.506 4.675 0 50 IJAA CC(=O)Nc1cc(CNCc2cccc(Oc3ccccc3)c2)cc(C(=O)N2CCCC2)c1 15004584 RXZSZVFFNGJRDZ-UHFFFAOYSA-N 443.547 4.963 0 50 IJAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 15769099 NWRHHBLUUVAKNT-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccccc2)cc1OC 263585195 GFJGGHYAOLFCMY-INIZCTEOSA-N 444.439 4.624 0 50 IJAA biogenic Cc1ccc(S(=O)(=O)c2c(N)n([C@H](C)c3ccccc3)c3nc4ccccc4nc23)cc1 636272 OHVACOWYDDFIAC-QGZVFWFLSA-N 442.544 4.917 0 50 IJAA COC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)Cc1ccc(OC)c(OC)c1 1002202 QOMCZAHHQVEWKB-UHFFFAOYSA-N 425.506 4.709 0 50 IJAA COc1cc(OC)c(NC(=O)COc2ccc(Cl)cc2Br)cc1Cl 1109810 YTGYZLMMZFLTHV-UHFFFAOYSA-N 435.101 4.791 0 50 IJAA CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc(Cl)cc1Cl 1205363 AXTRLJWZZOXXGH-UHFFFAOYSA-N 439.291 4.701 0 50 IJAA CC(C)Oc1ccc(CN[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cc1CO 12074072 UHDWDJSPUSJWDH-JOCHJYFZSA-N 427.495 4.597 0 50 IJAA C[C@@H](Cc1ccccn1)NC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12448607 IBTRWZPVCQJRNB-QFIPXVFZSA-N 443.591 4.529 0 50 IJAA CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc1 12577503 KXJFKEGXIYJMQP-INIZCTEOSA-N 433.533 4.576 0 50 IJAA Clc1cc2c(cc1CN(CC1CCN(C3CCCC3)CC1)C[C@@H]1CCCO1)OCO2 12748576 GEIOXSOUFFZXNC-NRFANRHFSA-N 435.008 4.704 0 50 IJAA O=C1Nc2ccccc2/C1=C/c1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 13598618 RVSNFPZNDQDBQM-LGMDPLHJSA-N 444.288 4.641 0 50 IJAA Cc1nc(CN(C)Cc2ccc(OCCN(C)C(=O)c3cccc(Cl)c3)cc2)cs1 15068690 HNMYDLROYDOFIG-UHFFFAOYSA-N 444.000 4.888 0 50 IJAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1ccc2ncccc2c1 20906485 WSHIPGKJAMJRBE-HHHXNRCGSA-N 437.543 4.877 0 50 IJAA O=C(O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 39778411 TURIFBDQLJNYAM-CLOONOSVSA-N 427.500 4.953 0 50 IJAA in-vitro COc1cc2cc(CN3CCC[C@@H](CO)C3)c(-c3cccc(Cl)c3)nc2cc1OC 72435479 ATYPLAVBRDLMAH-MRXNPFEDSA-N 426.944 4.777 0 50 IJAA CC(C)(C)OC(=O)Nc1nc(Cl)ccc1CN1CCC[C@@H](c2nnc3ccccn23)C1 170616032 JJWTUOISFYSGBI-MRXNPFEDSA-N 442.951 4.504 0 50 IJAA COc1ccc(NC(=O)c2ncoc2-c2ccccc2Cl)cc1N1CCCCC1=O 170640152 DUYVYJVFYVWHJN-UHFFFAOYSA-N 425.872 4.773 0 50 IJAA O=C(N1CCN(C(=O)C23CCC4C[C@@H](C[C@@H](C4)C2)C3)CC1)C12CC3C[C@H](CC[C@@H](C3)C1)C2 222246173 DANKNSBFAZSUOB-JIMLAEGWSA-N 438.656 4.870 0 50 IJAA COc1ccc(OC)c([C@@H]2C[C@@H]2C(=O)N[C@@H](c2ccccc2)c2nc3ccccc3n2C)c1 472463623 FSPCBCCVSPHALH-OWHZGTRUSA-N 441.531 4.600 0 50 IJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)ccc21 900727841 HGSLWIHJSALCSH-VWLOTQADSA-N 449.510 4.947 0 50 IJAA O=C(NC[C@@H]1CCN(c2ccccc2Cl)C1)c1cnn(-c2ccccc2)c1C(F)(F)F 1470014512 PBAPNACADYVUHI-HNNXBMFYSA-N 448.876 4.801 0 50 IJAA Fc1ccccc1-n1ncc2c(N3CC[C@H](Oc4ccc(Cl)c(Cl)c4)C3)ncnc21 1875337461 VAXLEBGHNLQZHV-AWEZNQCLSA-N 444.297 4.919 0 50 IJAA C[C@H]1C[C@@](C(=O)O)(n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC[C@H]1C 2325821018 UGFDYIDEEYOAAI-LSYCYVAJSA-N 436.356 4.614 0 50 IJAA O=C(CCC(=O)OCc1ccc(Br)cc1)Nc1ccccc1C(F)(F)F 1121672 LGUZGDPPWUTEJO-UHFFFAOYSA-N 430.220 4.930 0 50 IJAA O=C(CSc1nc2ccccc2s1)Nc1cc2c(cc1Br)OCCO2 2319884 ZFNNXNJANOISCO-UHFFFAOYSA-N 437.340 4.561 0 50 IJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@H](C(=O)CCc4ccccc4)C3)c(C)o2)cc1 12073880 QVJSOVJELVVJAJ-QHCPKHFHSA-N 446.547 4.851 0 50 IJAA CCn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1cc(OC)ccc1OC 17098164 CZBZPNOYRXMRLG-UHFFFAOYSA-N 432.590 4.559 0 50 IJAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl 19912345 YAIWFTXZGVTWAS-OAHLLOKOSA-N 434.751 4.547 0 50 IJAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 33086774 IKKIPRLPJSQILC-HNNXBMFYSA-N 445.401 4.590 0 50 IJAA COc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)N4c5ccccc5C[C@H]4C)c3N2)cc1 36007353 YBQJYUOUXMXGEI-XWRIVVANSA-N 438.478 4.846 0 50 IJAA O=C(N[C@H](c1ccccc1)[C@@H]1CCCO1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325703697 NJIULTHAKWVCII-JTHBVZDNSA-N 440.503 4.812 0 50 IJAA Cc1nn(CC(C)C)c(Cl)c1[C@@H]1CCCN1c1ccn2ncc(Br)c2n1 2325840144 QVOAPKPRBKTXGU-AWEZNQCLSA-N 437.773 4.648 0 50 IJAA O=C1Nc2ccccc2SC[C@H]1CC(=O)N1c2ccccc2C[C@H]1Cc1ccccc1 2325862464 UZWMJEWQUFNJNN-NHCUHLMSSA-N 428.557 4.938 0 50 IJAA O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1ccc2c(c1)OCCO2 1064990 ZALOOMIEUURYJP-UHFFFAOYSA-N 447.541 4.861 0 50 IJAA COc1nnc(-c2ccc(C)c(S(=O)(=O)N[C@H](C)c3ccccc3)c2)c2ccccc12 1137588 IPAYWBRVWMVVMK-QGZVFWFLSA-N 433.533 4.653 0 50 IJAA Cc1cccc(CN(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1153596 JISHIVXWIMRBSE-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA Cc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1Cl 1178152 ZTEJGVYBMZATMC-HNNXBMFYSA-N 447.874 4.877 0 50 IJAA O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1I 1182496 CKKZPUNTJXGVHV-UHFFFAOYSA-N 439.256 4.858 0 50 IJAA O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc2ccccc2c1 2147539 BHKBTISMLMVFLI-UHFFFAOYSA-N 440.293 4.747 0 50 IJAA CSc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 2854701 FCUAEROZPYVWJP-UHFFFAOYSA-N 426.563 4.627 0 50 IJAA O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)c1cccc(-c2ccccc2F)c1 12048708 YMGLHHVQUSQFSS-HXUWFJFHSA-N 425.463 4.683 0 50 IJAA CN(Cc1cccs1)C(=O)c1cc(-c2cc3ccccc3s2)cc(-n2cnnn2)c1 12245804 YFVQPSVJZIPKRJ-UHFFFAOYSA-N 431.546 4.878 0 50 IJAA Cc1c(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)cnn1C 12711323 JADPTBJJWCAXHD-UHFFFAOYSA-N 427.552 4.728 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N(C)CC[C@@H]2CCCCO2)c1 20917881 XGYOKHVJFRIGPZ-NRFANRHFSA-N 444.616 4.512 0 50 IJAA O=C1C[C@@H](c2noc(-c3cccc(OC(F)(F)F)c3)n2)CN1c1ccc(F)c(Cl)c1 169755195 IEJCHJXQEZMAEC-LLVKDONJSA-N 441.768 4.948 0 50 IJAA COc1ccc(S(=O)(=O)Nc2nc3ccc(C(C)=O)cc3s2)c(Cl)c1Cl 170609200 OWCUTOJKRBAKBJ-UHFFFAOYSA-N 431.322 4.615 0 50 IJAA O=C(Oc1ccccc1)N1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2Cl)CC1 170624918 RIJQGLZELKUMSE-ZWKOTPCHSA-N 433.335 4.830 0 50 IJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 245310359 ILHSREBFKREXTF-UBFVSLLYSA-N 442.515 4.753 0 50 IJAA CCC(=O)c1ccc(OC[C@@H](O)CN2CCc3sccc3[C@H]2c2cccs2)cc1 252444154 FSUBNWJVMYDHSU-SBUREZEXSA-N 427.591 4.790 0 50 IJAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cc1cn(C(C)C)c2ccccc12 409414911 YSOQBNXJYZKENI-XUZZJYLKSA-N 425.617 4.504 0 50 IJAA biogenic Cc1nc(-c2ccc(C)c(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)c2)n[nH]1 748756146 KDWRWWWBCMXJJY-QHCPKHFHSA-N 438.487 4.795 0 50 IJAA O=C(Nc1nnc(SCc2cccc3ccccc23)s1)[C@@H]1COc2ccccc2O1 1142326 YFYJYEWTBODQKC-IBGZPJMESA-N 435.530 4.762 0 50 IJAA CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 1173704 WGTKNYMSKBUWAU-UHFFFAOYSA-N 443.547 4.689 0 50 IJAA CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1 1655738 PJLLCGNQPWXWGL-UHFFFAOYSA-N 432.472 4.564 0 50 IJAA COc1ccccc1NC(=N)Nc1nc(O)cc(CSc2nc3ccccc3s2)n1 9009720 RAGSFLFWRDMTQY-UHFFFAOYSA-N 438.538 4.552 0 50 IJAA aggregator COc1ccc(C[C@]2(CCC(=O)NC[C@@H](C)c3ccccc3)CCC(=O)N2)c2ccccc12 11881100 ZKOVVMMZQHXEBU-NGOKVRLYSA-N 444.575 4.740 0 50 IJAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccoc5)CC4)ccc3o2)cc1 12190604 BGXNWDKWSNCIIN-UHFFFAOYSA-N 446.503 4.770 0 50 IJAA O=C(c1ccc2c(c1)OCCO2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12711177 UZKXTZWICUFXOR-RUZDIDTESA-N 428.463 4.866 0 50 IJAA CC1CCN(C(=O)c2cc(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)c3ccccc23)CC1 20570029 YWHNPOZMSSKBJX-UHFFFAOYSA-N 445.563 4.636 0 50 IJAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4c(c3)OCCO4)nc21 20615229 LAEHGXNWOWRXEF-SNVBAGLBSA-N 437.443 4.882 0 50 IJAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3cnc(SC)nc3)C2)cc1 55073778 ZUHDYWSQTJMHTL-FQEVSTJZSA-N 448.592 4.725 0 50 IJAA CCn1c(-c2nnc(O)c3ccccc23)nnc1N1Cc2ccccc2[C@@H](c2ccccc2)C1 460296126 LRQYGWVKSKJUNW-HSZRJFAPSA-N 448.530 4.766 0 50 IJAA O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O 473082177 GIYKJPISDNWSJD-UHFFFAOYSA-N 433.851 4.562 0 50 IJAA O=C(Nc1ccccc1)Nc1ccc(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)s1 762417191 LBIYEKQOMCPANM-INIZCTEOSA-N 449.454 4.874 0 50 IJAA CCOC(=O)[C@@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)[C@H]1c2ccccc2C2CC1C2 1875347958 ZMIUPBRFTJZCMN-IZVDZAFVSA-N 432.347 4.875 0 50 IJAA O=C(c1ccc(Oc2cc(Cl)ccc2Cl)cc1)N1CCN(c2cccc(O)n2)CC1 1875362596 LRWPDQVTQDLLLG-UHFFFAOYSA-N 444.318 4.849 0 50 IJAA CCOc1ccc(Br)c([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1 1159459 SDMDIPDESVTJJY-KRWDZBQOSA-N 445.342 4.925 0 50 IJAA Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1 1230297 QVMXOZIUOQQIAE-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA COc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 2874052 KVDPAMGSRDECJH-MRXNPFEDSA-N 431.315 4.535 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccccc2)sc(C(=O)N(CC)CC)c1C 8396390 SPOOPXWWEXPVDQ-KRWDZBQOSA-N 446.569 4.511 0 50 IJAA COc1ccc(-n2c(CNC(=O)c3ccccc3F)nnc2SCc2ccccc2)cc1 11786678 HLEORMLPZRDOMF-UHFFFAOYSA-N 448.523 4.637 0 50 IJAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)CCn2cnc3ccccc32)cc1 11936895 CKJCECDJDDIOMK-QFIPXVFZSA-N 427.552 4.750 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)c3ccsc3)CC2)c(Cl)c1 11957195 KMNJPRMYUIZVQY-UHFFFAOYSA-N 432.973 4.758 0 50 IJAA O=C(NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1)c1ccccc1-c1ncc[nH]1 12151151 PQBPRVFBCNUCCE-UHFFFAOYSA-N 446.942 4.958 0 50 IJAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(CC(C)(C)C)CC2)[C@H]1OC 12163177 FSBQOLHEQRPKBH-RPWUZVMVSA-N 436.596 4.575 0 50 IJAA Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)O3)n1 12190368 IPDDRVKGOYZSBN-IBGZPJMESA-N 427.426 4.513 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 19634432 ONLWQGVGVDWSCL-HWMSQKFYSA-N 441.549 4.976 0 50 IJAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)cc1Cl 22171126 ISJPNIVDXQTUMG-KRWDZBQOSA-N 440.714 4.922 0 50 IJAA COc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccccc1C 205717060 NAFRQWHPKQEPMW-UDWIEESQSA-N 431.419 4.706 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 239038644 DPBLHHWDOSBSEZ-ILRDRHFLSA-N 439.533 4.588 0 50 IJAA O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239248168 YFZZSZTXCPSGKZ-KXTAGPOFSA-N 435.479 4.884 0 50 IJAA CCOc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1cc2cc(OC)c(OC)cc2[nH]1 263587341 FVRVWHQVNVPGEL-LJQANCHMSA-N 433.508 4.873 0 50 IJAA Cc1ccc(N2CCNC2=O)cc1NC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1 785459074 MATOYYZDRJSLRR-UHFFFAOYSA-N 446.454 4.919 0 50 IJAA CCOC(=O)c1c(NC(=O)CSc2ccccc2C)sc(C(=O)N(CC)CC)c1C 1875253410 GASHSDOAMNIUSW-UHFFFAOYSA-N 448.610 4.754 0 50 IJAA CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc2c1CCCCC2 650581 MNWVKIRGLRBCSW-UHFFFAOYSA-N 447.454 4.904 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1ccccc1C(=O)Nc1ccccc1 674343 COMWCLXTPNRWGJ-UHFFFAOYSA-N 425.282 4.719 0 50 IJAA CCOc1cc(C=O)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 684532 FJLBMICFSHAOOD-UHFFFAOYSA-N 446.219 4.697 0 50 IJAA Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1Cl 1049303 CRSZFQVYTZJXKL-UHFFFAOYSA-N 437.750 4.629 0 50 IJAA Cc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1C 1072149 DOYUESXKJVJCBA-UHFFFAOYSA-N 440.487 4.821 0 50 IJAA Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cccs4)cc3n2)cc1 1156188 TXDDNMCOBJVLIU-UHFFFAOYSA-N 427.942 4.571 0 50 IJAA C[C@@H]1CCc2c(sc3nc(-c4cc5cc(Br)ccc5oc4=O)[nH]c(=O)c23)C1 8588373 NPHSFQFAFCJIAJ-SECBINFHSA-N 443.322 4.645 0 50 IJAA CCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 9559827 DBZFRLCTAJCUPP-INIZCTEOSA-N 443.540 4.999 0 50 IJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2csc(C)n2)O3)s1 12047451 QAYVHIHDLLGGOI-INIZCTEOSA-N 446.981 4.698 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCC[C@H]1c1nccs1 12306076 ZIVRTUIGAAMAML-QHCPKHFHSA-N 448.592 4.559 0 50 IJAA CCCCc1nc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c[nH]1 15065558 XGZNLNGDEFQOJQ-QHCPKHFHSA-N 433.556 4.933 0 50 IJAA O=C1c2cccc(N3CCN(C/C=C/c4ccco4)CC3)c2C(=O)N1c1cccc(Cl)c1 15070020 KSZUJGMTPXBGQB-XVNBXDOJSA-N 447.922 4.569 0 50 IJAA COc1ccc(CC(=O)N2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)cc1 15070442 WLQHQWIAJXEVFZ-UHFFFAOYSA-N 431.458 4.778 0 50 IJAA Cn1c(/C=C/c2cccc3ccccc23)nc2ccc(I)cc2c1=O 16361616 MYMRSOWVHBBHJO-FMIVXFBMSA-N 438.268 4.862 0 50 IJAA Cc1nc2ncccn2c1C(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 19792960 CJFRADDAXLJWPI-HXUWFJFHSA-N 440.503 4.565 0 50 IJAA CCCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(CCCC)c2=O)cc1 100671744 TZTRBAYQJPXMOQ-UHFFFAOYSA-N 436.508 4.716 0 50 IJAA COC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257358786 WKTMPEKHRSIDAY-NXXFWNLVSA-N 434.617 4.747 0 50 IJAA Cc1cc(-c2cc(C(=O)Nc3ccc(Cn4cccn4)cc3)c3c(C)noc3n2)c(C)o1 486600530 AOLKXTHTHZJAEF-UHFFFAOYSA-N 427.464 4.905 0 50 IJAA O=C(CCn1ccc2ccc(F)cc21)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942496 UOKYTISIYLGKGH-LBZQVFOQSA-N 433.527 4.502 0 50 IJAA CCOC(=O)COc1ccc(NC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325732856 HMULKFMUNWZWTQ-WUXMJOGZSA-N 436.439 4.607 0 50 IJAA COc1ccc(O[C@H]2C(=O)N(c3cc(C)ccc3C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 729390 XUJZOPWPXQIPOU-JWQCQUIFSA-N 433.504 4.865 0 50 IJAA CC(C)C(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 2905336 YMEUCVWIXSFIRC-LLVKDONJSA-N 437.607 4.748 0 50 IJAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1Cl 6268939 DJLIXTYVODRDDA-HNNXBMFYSA-N 444.940 4.640 0 50 IJAA O=C(CCC1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(c2ccccc2)CC1 12315051 XKVBGCIUAFOPLJ-UHFFFAOYSA-N 443.994 4.820 0 50 IJAA COc1ccc(-n2c(CNC(=O)CC3CCCC3)nnc2SCc2ccccc2)cc1 15002645 OHQZBCLDBHUIKB-UHFFFAOYSA-N 436.581 4.765 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1ccsc1 15068069 YSTHWLUAKLLDSY-ZDUSSCGKSA-N 429.567 4.771 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)sc3c2CCCC3)cc1 17102373 ZROXTFIPEZYKFD-IRXDYDNUSA-N 438.549 4.793 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc2)cc1 19646512 YAJYPWFLDBNJMO-CKJXQJPGSA-N 447.626 4.607 0 50 IJAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCCc1c[nH]c2ccccc12 23128702 TWWMFMKWFYNMCT-MHZLTWQESA-N 439.559 4.853 0 50 IJAA O=S(=O)(c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cnc2ccccc2n1 225506081 GZSFYWJFSMIIIM-HSZRJFAPSA-N 448.935 4.823 0 50 IJAA COc1ccc([C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc1 253471212 NUCPLOKRQYXCAE-SFHVURJKSA-N 447.409 4.842 0 50 IJAA Cc1ccc(C)c2c(C)c(C(=O)N3CCC(C(=O)N4CCc5ccccc5C4)CC3)[nH]c12 952982171 PDNSXXURVPSQKQ-UHFFFAOYSA-N 429.564 4.530 0 50 IJAA CC(C)(C)n1ncc2c(N3CCC4(CC3)C[C@H]4c3nnc(-c4cccc(F)c4)o3)ncnc21 2325717260 PCRHMGCMTFQPFP-SFHVURJKSA-N 447.518 4.545 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 839603 LKUJQHZQXVQVHG-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)c(OC)c2)cc1 1123775 NEEQKVFQGFNQDG-HNNXBMFYSA-N 443.569 4.594 0 50 IJAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2c(F)cc(F)cc2Br)c1 1141433 JVURITLNRJNXPO-UHFFFAOYSA-N 429.286 4.641 0 50 IJAA Cc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1154856 YWSBQRRSTNDTCP-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccccn2)cc1 2201253 UWURJLQICNTUPS-UHFFFAOYSA-N 437.475 4.647 0 50 IJAA COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C)c(C)c4)c2=O)C(=O)CC(C)(C)C3)cc1 2840975 BINMNSYONYEFKJ-UHFFFAOYSA-N 444.531 4.870 0 50 IJAA COc1ccc(OC)c(S(=O)(=O)Nc2cccc([C@@H]3OCC(C)(C)[C@H](C(C)C)O3)c2)c1 8706602 KHFIPJYPRSYWPQ-FCHUYYIVSA-N 449.569 4.601 0 50 IJAA O=C(c1ccc(N2CCCCC2)cc1)N1CCC(CO)(Cc2ccccc2Cl)CC1 11937246 NQJSJCMZJNLEHG-UHFFFAOYSA-N 426.988 4.788 0 50 IJAA COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)[C@@H]1CCOC(C)(C)C1)C2 12281324 LIHIPZIWAOFOFN-QGZVFWFLSA-N 429.944 4.942 0 50 IJAA O=C(N[C@@H](Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2)OCc1ccccc1 12376214 LFFKYDVBEGVJRG-MCSIRMTHSA-N 432.564 4.609 0 50 IJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@@H]1CCN1CCOCC1 12466133 CNCVHKZLGZMFSL-HXUWFJFHSA-N 437.506 4.746 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)c(OC)c1 14978893 QVOYDBZITHGKCH-SFHVURJKSA-N 430.976 4.666 0 50 IJAA CC(C)(C)OC(=O)Nc1c(C(F)(F)F)cnc2[nH]cc(I)c12 77011269 UXLOQSWWQKSZOS-UHFFFAOYSA-N 427.164 4.533 0 50 IJAA in-vitro Cc1ccc2nc(C)c(C(=O)N3CCC(O)(c4ccccc4C(F)(F)F)CC3)cc2c1 241657661 PYFJIONPEGUMMD-UHFFFAOYSA-N 428.454 4.994 0 50 IJAA COc1ccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1 245311320 NKTVGCVHSBNONZ-RLWLMLJZSA-N 446.503 4.963 0 50 IJAA O=C(N[C@@H]1CCCN(C(=O)c2cccc([C@H]3CCCOC3)c2)C1)c1ccc2ccccc2c1 499543571 HHRSNOIQGYKFOR-IZZNHLLZSA-N 442.559 4.768 0 50 IJAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(Cc2ccccc2)ccn1 2325841894 IYSPEWHIHFNYIC-UHFFFAOYSA-N 431.355 4.853 0 50 IJAA c1ccc(CN=c2[nH]c(N3CC[C@H]4CC[C@@H](C3)N4Cc3ccccc3)nc3ccccc23)cc1 2325866121 ALCYEPBDJHRYSA-RPBOFIJWSA-N 449.602 4.907 0 50 IJAA CC(=O)O[C@@H](COc1ccc2ccccc2c1Br)Cn1cnc2ccccc21 1108396 HIVIFKNUNAIAEW-QGZVFWFLSA-N 439.309 4.963 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 1170521 IARDEJOMACZVEO-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1Cl 1173593 SXTSQDBYPDCEJI-UHFFFAOYSA-N 443.912 4.711 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccccc1F 2881429 DQZPPTCQXDPPRI-UHFFFAOYSA-N 443.931 4.755 0 50 IJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NCc2ccccc2)cc1 2895486 UZQXBBTVPQKLTH-NCELDCMTSA-N 428.532 4.953 0 50 IJAA O=C(CCCc1ccccc1)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 4748864 FTRNIQOOWLSTCA-UHFFFAOYSA-N 427.548 4.610 0 50 IJAA COc1ccccc1CCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)c(C)c1 8414241 UKZTYLDCULARLU-JWGURIENSA-N 434.561 4.503 0 50 IJAA Cc1ccccc1CNC(=O)CCSCc1cnn(-c2ccccc2)c1-n1cccc1 8587615 GGKWBOOEXPEHQI-UHFFFAOYSA-N 430.577 4.911 0 50 IJAA aggregator COCc1ccc(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1 11874632 KTAPQKDDOKNISQ-FQEVSTJZSA-N 434.536 4.952 0 50 IJAA COc1cc(/C=C/c2ccc3ccccc3n2)cc(I)c1OC(C)=O 12379971 LSTGFEYQBXAUBS-VQHVLOKHSA-N 445.256 4.944 0 50 IJAA Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)c2ccccc2C(F)(F)F)n1C 12509063 WWRVPMKWDPDAND-CQSZACIVSA-N 434.487 4.926 0 50 IJAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 16400295 RJRDCHHHGGLZNS-QHCPKHFHSA-N 432.545 4.631 0 50 IJAA COc1ccc(-c2nc(CN3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)c(OC)c1 20454693 XQMDKBDGJPIXMV-INIZCTEOSA-N 426.538 4.824 0 50 IJAA Cc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CCOc3c(Cl)cccc32)cc1Cl 170592137 LDPXWZITILZRBF-QGZVFWFLSA-N 449.363 4.615 0 50 IJAA COc1cc2c(cc1NC(=O)CCn1cc(Br)ccc1=O)oc1ccccc12 170626353 RZHUJRTUCIJHSC-UHFFFAOYSA-N 441.281 4.548 0 50 IJAA O=C1CCCC[C@H]1[C@@H]1CCCCCN1C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 444538829 DBUPJUXDWZAOBO-UWJYYQICSA-N 441.522 4.783 0 50 IJAA Cc1c(Cl)cccc1NC(=O)C[C@@H]1Cn2ncc(-c3ccc(Cl)cc3)c2NC1=O 1848442681 FKNWYSNSMUGRBL-CQSZACIVSA-N 429.307 4.762 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H]([C@@H]4CCCO4)C3)c12 1875317522 ANXFIHFLEZPIMH-KXBFYZLASA-N 445.441 4.858 0 50 IJAA CCCCn1ncc(-c2nc(-c3cscn3)nn2-c2ccc3nc(C)[nH]c3c2)c1CC 1875348721 ZVKUTZRLJLXSHV-UHFFFAOYSA-N 432.557 4.802 0 50 IJAA CCOc1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 1150348 CNLOTYGJJFOMHA-UHFFFAOYSA-N 438.549 4.612 0 50 IJAA COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(C)cc2)cc1 1218914 YIBUUHCRQYRWMB-UHFFFAOYSA-N 426.476 4.694 0 50 IJAA CCc1cc(C(=O)OC)c(NC(=S)Nc2cccc(Cn3cc(Cl)cn3)c2)s1 2852967 DNLZOYNXNNTPKE-UHFFFAOYSA-N 434.974 4.804 0 50 IJAA O=C(c1ccccc1F)N1CC[C@H]2[C@H](CCCN2Cc2ccc(Oc3ncccn3)cc2)C1 11788717 GPJHEQOMFMXCMJ-YKSBVNFPSA-N 446.526 4.535 0 50 IJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccnc2)CC1 12162922 ARUQWPUITDHWCA-RUZDIDTESA-N 435.543 4.718 0 50 IJAA CCCCc1nc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c[nH]1 12301981 YIFULVJJRAZJDG-UHFFFAOYSA-N 440.979 4.692 0 50 IJAA Cc1nnc(SCC(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)s1 15077954 UIIHVQAYLMUXNZ-SFHVURJKSA-N 441.626 4.616 0 50 IJAA CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(=O)Nc2ccc(OC)cc2)cc1 16184130 DUVQYNWHTJRUBM-KRWDZBQOSA-N 434.492 4.752 0 50 IJAA CCc1cccc(CC)c1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1C 17096263 GPIBZBGQSDCENC-UHFFFAOYSA-N 428.989 4.915 0 50 IJAA CC(C)(C)C1CCC(NC(=O)CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)CC1 22751980 MPSATJYHQQELKR-UHFFFAOYSA-N 440.459 4.832 0 50 IJAA COc1cc(NC(=O)CC[C@@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)cc(OC)c1 39460895 ZLFABGPEXUKBKS-GECPCNCSSA-N 426.532 4.987 0 50 IJAA CN(C)c1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1 225849457 BFCNHQPHAZFAOQ-QHCPKHFHSA-N 439.968 4.946 0 50 IJAA COc1ccc(C(=O)N2CCC[C@H](c3ccccc3)C2)cc1Oc1cccc(OC)c1CN 1857702448 BPKMZGDGBQOFEB-NRFANRHFSA-N 446.547 4.975 0 50 IJAA Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1cnc2c(cnn2C(C)C)c1 2325721286 JFSUFCWRRRGKPV-UHFFFAOYSA-N 437.725 4.754 0 50 IJAA O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1 692332 CBQMFJSGGPTLSN-UHFFFAOYSA-N 436.345 4.674 0 50 IJAA C[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 702501 OGJXUSXXTLNUJC-CQSZACIVSA-N 442.512 4.695 0 50 IJAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccc(F)cc1 885321 YBGPYXVMLITOTR-UHFFFAOYSA-N 447.457 4.809 0 50 IJAA O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)Nc1ccccc1 952360 OPLOTRDTSJFVSR-UHFFFAOYSA-N 440.322 4.526 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 1011574 SMOVLGDTYYTHOR-UHFFFAOYSA-N 448.466 4.848 0 50 IJAA O=C(Nc1ccc(F)cc1F)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 1168785 KGYIJCOWRJUMMH-HSZRJFAPSA-N 439.849 4.823 0 50 IJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)[C@H]2CC23CCCC3)CC1 11768149 FRZNWNXPJMFRDD-JOCHJYFZSA-N 434.584 4.588 0 50 IJAA O=C1c2cccc(N3CCN(CC4CCCCC4)CC3)c2C(=O)N1c1cccc(Cl)c1 12245751 LHRCYOAYOZPRBZ-UHFFFAOYSA-N 437.971 4.843 0 50 IJAA CC[C@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14742822 VBGRDDXKCGMZRA-HNNXBMFYSA-N 447.539 4.716 0 50 IJAA COc1cccc(CNc2nc(C)c(-c3ccn(C[C@@H]4CCCCO4)n3)s2)c1OC 15001779 VNICHIOYORMZMA-KRWDZBQOSA-N 428.558 4.513 0 50 IJAA CC(C)CCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21 100658457 WHLZSUABPXLNCH-UHFFFAOYSA-N 425.485 4.754 0 50 IJAA Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)s1 169753052 YNCYRQPTUZGJPT-UHFFFAOYSA-N 445.386 4.562 0 50 IJAA C[C@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)N1CCC(c2nc3ccccc3s2)CC1 1875335421 ICWZVJYDHVALAN-UGKGYDQZSA-N 448.636 4.953 0 50 IJAA CC[C@@H](C(=O)NS(=O)(=O)c1c(C)cc(Br)cc1C)c1ccc(Cl)cc1 2325842053 NCSWGTAATFTRBF-MRXNPFEDSA-N 444.778 4.718 0 50 IJAA Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OC[C@@H]1CSc2ccccc2O1 2325875051 FFZDOZMUKNBDBR-QGZVFWFLSA-N 428.941 4.912 0 50 IJAA CCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc21 714678 IETGBRFZRXFDJB-UHFFFAOYSA-N 431.443 4.749 0 50 IJAA COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 860537 BYXNQHZZFSQOKB-UHFFFAOYSA-N 428.517 4.945 0 50 IJAA CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 1111689 IQAMYTXAHRIUAA-HXUWFJFHSA-N 448.500 4.720 0 50 IJAA O=C(NCc1cccnc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 1214141 XELMLWONEGVQNO-LSDHHAIUSA-N 435.837 4.522 0 50 IJAA CCn1cc2nc(SCc3ccc(F)cc3)n(Cc3ccc(Cl)cc3)c(=O)c2n1 8619173 SYAABTUGEFETHD-UHFFFAOYSA-N 428.920 4.746 0 50 IJAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2c(C)nn(C)c2C)c1 11844533 NCTBQFLCJDOHKS-HHHXNRCGSA-N 426.564 4.934 0 50 IJAA O=C(Nc1cccc(N2CCC(NCc3nc4ccccc4s3)CC2)c1)c1cccnc1 12030291 XTRLTLLSWJTIEA-UHFFFAOYSA-N 443.576 4.702 0 50 IJAA Cc1cc(-n2cccn2)ccc1CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1 12581099 LWSHMJIFKSEKQL-UHFFFAOYSA-N 434.559 4.628 0 50 IJAA CCN(Cc1c(C)nn(C(C)C)c1C)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 12595201 PYWXQKKERZYCCV-XMMPIXPASA-N 426.649 4.866 0 50 IJAA O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=S)N1c1ccccc1 15686073 BYGFOIIQHVUPMM-PXLXIMEGSA-N 440.503 4.941 0 50 IJAA Cc1cc([C@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)on1 21718471 PXUWJCNGLQUBSI-CQSZACIVSA-N 447.442 4.750 0 50 IJAA CC(C)NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CC[C@@H](C(C)(C)C)C2 35897805 YXMIWLIDRUYDAM-BZUAXINKSA-N 446.613 4.643 0 50 IJAA CC(C)C[C@H](C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 242339384 ZHJHWQJOQPSQLR-NVQRDWNXSA-N 437.367 4.537 0 50 IJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc([S@](C)=O)cc1)OCCO3 475611895 JWZMXFNCMRACBQ-ZYSBOAIWSA-N 440.565 4.616 0 50 IJAA COc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1OC 8680387 WCKGYMPKJATUOH-UHFFFAOYSA-N 430.570 4.907 0 50 IJAA CSc1ccc(CCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1 9835626 PPDNDUPXDZINNN-UHFFFAOYSA-N 438.618 4.946 0 50 IJAA COCCN(Cc1ccc(OC(F)F)cc1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 11813805 DWJUWGSYTWVMLH-NRFANRHFSA-N 444.566 4.616 0 50 IJAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2ccc(NC(C)=O)cc2)CC3)cc1Cl 12023207 UBSRRCROSQDJKV-HXUWFJFHSA-N 441.959 4.548 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1ccc(N2CCNC2=O)cc1 12074288 AHBOUULTSDPQKX-QFIPXVFZSA-N 429.568 4.514 0 50 IJAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccsc2)CC1 12279662 WRTPYIJCVHBFLF-VWLOTQADSA-N 440.632 4.884 0 50 IJAA O=C(c1cccc(F)c1F)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 14957578 CDNHDODPOUJJFT-FQEVSTJZSA-N 446.513 4.637 0 50 IJAA COCCN(Cc1cccc2cnccc12)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 55098954 AJPDSHLCOANOTB-JOCHJYFZSA-N 429.608 4.563 0 50 IJAA COc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(Br)c1O 55543073 NFGSHERZKQRMJK-UHFFFAOYSA-N 445.279 4.504 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 101900390 DXFAMYRPYYQBOG-VMDGZTHMSA-N 441.325 4.627 0 50 IJAA O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)NC1CCN(Cc2cccnc2)CC1 263588129 PKIYLMLFZMIFNX-MHZLTWQESA-N 438.575 4.797 0 50 IJAA Cc1ncsc1-c1nc2ccccc2n1CC(=O)NC[C@@H]1[C@@H]2CCc3ccccc3[C@H]21 1875263959 JNEVBCUCSCIWPD-YCRNBWNJSA-N 428.561 4.560 0 50 IJAA C[C@@H](Nc1ncnc2[nH]c3ccccc3c12)c1ccc(Br)cc1OCCCO 2325839951 KEPFLHQMSPTGNW-CYBMUJFWSA-N 441.329 4.808 0 50 IJAA COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1Br 659586 WYHRJRQZJXTCGH-UHFFFAOYSA-N 437.297 4.752 0 50 IJAA O=C(COc1ccccc1Br)Nc1ccc(C(=O)OC2CCCCC2)cc1 942877 JIMKSXLNQVBSSF-UHFFFAOYSA-N 432.314 4.956 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)cc1 1141824 VJOLZZINDZBHQB-UHFFFAOYSA-N 449.511 4.598 0 50 IJAA CCOc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1194321 IBHKSBYNHOJBRX-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 1203891 CYIYHBZHJFMSOU-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA Cc1cccc(-c2cc(C(=O)NCCCN(C)C)c3cc(Br)ccc3n2)c1 2111136 NXEAMWCCWMQSSB-UHFFFAOYSA-N 426.358 4.654 0 50 IJAA Cc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)c(F)c2)cc1C 2878799 NGOXIVDXNUEMBL-UHFFFAOYSA-N 434.486 4.775 0 50 IJAA Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3nc(C)c(C(=O)N(C)C)s3)c2c1 6429668 RLCPSSDWNZUSMG-UHFFFAOYSA-N 445.548 4.633 0 50 IJAA O=S(=O)(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1cccc(C(F)(F)F)c1 8610190 SDKNNMYXQAURSF-UHFFFAOYSA-N 448.470 4.563 0 50 IJAA COc1ccc(OC)c(S(=O)(=O)Nc2cccc([C@H]3OCC(C)(C)[C@H](C(C)C)O3)c2)c1 8706597 KHFIPJYPRSYWPQ-VXKWHMMOSA-N 449.569 4.601 0 50 IJAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC[C@H](CN2CCOCC2)C1 11709586 DENXAPPIZZNKCH-JOCHJYFZSA-N 447.579 4.987 0 50 IJAA CC(C)c1nc(CNCc2ccccc2OC[C@@H](O)CN(C)C2CCCCC2)cs1 12710304 PDWDBDJXESJOFX-QFIPXVFZSA-N 431.646 4.561 0 50 IJAA O=C([C@H]1CC(Cc2cccc3ccccc23)=NO1)N1CCC([C@@H](O)c2cccs2)CC1 14886561 YJNNLLBIRJJSGX-ISKFKSNPSA-N 434.561 4.561 0 50 IJAA COCCCNc1ncnc2sc(C(=O)N[C@H](c3ccccc3)c3ccco3)c(C)c12 14967343 CRAWUNFLYCBYPU-LJQANCHMSA-N 436.537 4.561 0 50 IJAA COc1ccc(-c2cc3ncnc(Sc4nnc(-c5ccccn5)n4C)c3s2)cc1 1875262712 SUXAMVCRDHSZBI-UHFFFAOYSA-N 432.534 4.709 0 50 IJAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1 832422 YNBFXJVJJMGCHD-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA Cc1cccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)c1 1139922 VTNSFZJZZAYCRU-UHFFFAOYSA-N 435.578 4.953 0 50 IJAA COc1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NCc2ccco2)cc1 1154627 GAHWETKBJCYIII-XQNSMLJCSA-N 432.520 4.673 0 50 IJAA COc1cccc(OCCOc2ccc(C)cc2/C=C2/N=C(c3ccccc3F)OC2=O)c1 2822862 FDOLXTNJMNUIHI-HZHRSRAPSA-N 447.462 4.945 0 50 IJAA COc1ccc(C(=O)CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)cc1 11821339 FPRHQROPSCAWOB-HHHXNRCGSA-N 439.515 4.709 0 50 IJAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1ccc(C(F)(F)F)cc1 11880441 JYKURLXGCPSSQT-OAQYLSRUSA-N 438.877 4.647 0 50 IJAA COc1ccccc1/C=C/CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 12386955 CLYOOBNHEYMCNH-VQHVLOKHSA-N 434.580 4.878 0 50 IJAA O=c1c(N2CCC(O)(c3ccc(F)cc3)CC2)coc2cc(OCc3ccccc3)ccc12 44123990 DGNCYXDJQUIKSF-UHFFFAOYSA-N 445.490 4.999 0 50 IJAA CCS(=O)(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1cc2cccc(OC)c2nc1Cl 170612690 XAOFRGHSLIGJSC-LJQANCHMSA-N 443.956 4.706 0 50 IJAA Cc1nc(-c2ccncc2)nc(NCc2ccccc2NS(=O)(=O)c2ccccc2)c1C 301278312 PGPJUCRZMQAKQW-UHFFFAOYSA-N 445.548 4.568 0 50 IJAA O=C(Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)N1CC[C@H](c2ccc(F)cc2)C1 432034464 XWZYMIRBXDNQTG-QFIPXVFZSA-N 443.522 4.979 0 50 IJAA O=C(N[C@@H]1CCc2cc(Cl)ccc21)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 446506937 RIAGHLCMXIBLJF-IAGOWNOFSA-N 435.837 4.553 0 50 IJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc([S@@](C)=O)cc1)OCCO3 475611894 JWZMXFNCMRACBQ-RKXCMPKHSA-N 440.565 4.616 0 50 IJAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(C)(=O)=O 1148743 PTTBNLZUFZJOLO-UHFFFAOYSA-N 428.941 4.720 0 50 IJAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 1420973 AUDKSZMCXFYEIG-YADHBBJMSA-N 439.870 4.797 0 50 IJAA Cc1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c(C)c1 2851106 VPVLLFJEXXRCJR-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)c1 2875604 SFGAZTMBZNMMPT-RDJZCZTQSA-N 436.459 4.544 0 50 IJAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2 12245899 AHVHANMLEQPPOA-WSTZPKSXSA-N 447.604 4.732 0 50 IJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)cc1 12430679 ZLSYQRMEDGRMAJ-OAQYLSRUSA-N 434.471 4.789 0 50 IJAA COC(=O)c1sc2nc(CN3CCC[C@H](C)C3)ccc2c1NC(=O)c1ccccc1C 15068778 OOUUXRGIEMMYGF-HNNXBMFYSA-N 437.565 4.876 0 50 IJAA CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 19741984 ONFRRJQYBZKQPR-LJQANCHMSA-N 428.916 4.688 0 50 IJAA Cc1nn(C(C)C)c(C)c1CN1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 20906209 IZWRIANJILIWJU-QHCPKHFHSA-N 430.040 4.521 0 50 IJAA CC(C)NC(=O)Nc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1 477367337 WZUORMSMUUPBBH-UHFFFAOYSA-N 431.418 4.673 0 50 IJAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3cc(C)n(-c4ccccc4)n3)c12 1776005338 DANFEMFUMPUSSK-UHFFFAOYSA-N 428.521 4.752 0 50 IJAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H](CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 1848443706 RIPKCRCUFJSKKD-GZBLQCQNSA-N 442.552 4.707 0 50 IJAA COC(=O)c1ccc2nc(N3CCC[C@@H]3c3ccc(Br)cc3OC)oc2c1 1875308125 ZMIOVYLGFWRUST-MRXNPFEDSA-N 431.286 4.727 0 50 IJAA CS(=O)(=O)Nc1ccc(-c2csc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1 2325721581 VXSBBESVIVFIDQ-UHFFFAOYSA-N 429.445 4.824 0 50 IJAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)c1cccnc1 871186 LWTZZAJQEPYGMK-UHFFFAOYSA-N 442.338 4.899 0 50 IJAA COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1C(=O)c1ccncc1 1148628 NNURZLDNHXGTRP-FQEVSTJZSA-N 436.309 4.844 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC1CCN(Cc2cccnc2)CC1 11754094 VYGCEXUGKSPIMJ-XMMPIXPASA-N 429.612 4.843 0 50 IJAA CC(C)c1c(C(=O)N2CCCC[C@@H]2c2cccnc2)cnn1-c1nccc(-c2ccco2)n1 12080185 KRQPNKONTZXOMH-OAQYLSRUSA-N 442.523 4.808 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NC2CCCC2)C1 19641757 YTTQBINDFOXQJF-PVAVHDDUSA-N 444.597 4.541 0 50 IJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229923375 SMQPALBQOAGWGP-RBZQAINGSA-N 428.488 4.527 0 50 IJAA Cc1cc(C)cc(OCc2nnc(N3CCc4ccc(O)cc4C3)n2Cc2cccs2)c1 461300479 NAFIIDYTPLCFJF-UHFFFAOYSA-N 446.576 4.852 0 50 IJAA O=C(C/C=C/c1ccc(F)cc1)NCc1ccccc1-c1ccc(Cn2cncn2)cc1 474607472 YNVSPVYXMXHIIJ-ONEGZZNKSA-N 426.495 4.852 0 50 IJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 715531 UEILHOYOJHDRKR-UHFFFAOYSA-N 439.899 4.909 0 50 IJAA CC(=O)N1C=CN(C(C)=O)[C@H](c2cn(C)c3ccccc23)[C@@H]1c1cn(C)c2ccccc12 786350 UVAQROSNPJICDA-WMPKNSHKSA-N 426.520 4.634 0 50 IJAA biogenic Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(C)c1 1265584 XRNNXAJEKQZKST-UHFFFAOYSA-N 437.927 4.765 0 50 IJAA Cc1ccccc1O[C@@H]1C(=O)N(CCc2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2 1420960 PSJCOTJBQQQXBW-ZEQRLZLVSA-N 435.907 4.951 0 50 IJAA Cc1sc(NC(=O)c2cccc(I)c2)c(C(=O)OC(C)C)c1C 2102068 KWDLRUAMWLUXBJ-UHFFFAOYSA-N 443.306 4.787 0 50 IJAA O=S(=O)(c1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1 2851256 YHKOINTZSWBOHJ-UHFFFAOYSA-N 442.903 4.587 0 50 IJAA Cc1ccccc1NC(=O)c1c(C)nc2sc(C(N)=O)c(N)c2c1-c1cccc(F)c1 3625136 CBIQNHMRRJEMNJ-UHFFFAOYSA-N 434.496 4.653 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(OC)cc1 19638366 SHZSVGVSJGZSHO-IRXDYDNUSA-N 443.521 4.514 0 50 IJAA Cc1ccc2nc(COc3cccc(C(=O)N(CC(F)F)C[C@H]4CCC=CO4)c3)cn2c1 170600582 CTGOJAATXGNEDI-OAQYLSRUSA-N 441.478 4.622 0 50 IJAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)[C@H](O)Cc1ccccc1 2325825554 UWPLLXMYLCRECR-GGAORHGYSA-N 442.342 4.738 0 50 IJAA CC(C)CC1(C(=O)N[C@@H]2CCCN(C(=O)COc3cc(Cl)cc(Cl)c3)C2)CCC1 2325827342 COGMENFRFVIQCG-GOSISDBHSA-N 441.399 4.696 0 50 IJAA CC(C)CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 647510 ILTOYOLVORVDRQ-UKRRQHHQSA-N 445.283 4.692 0 50 IJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 654328 CBFCVNLCZZLJCL-ZDUSSCGKSA-N 427.353 4.809 0 50 IJAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccc(F)c2)cc1 1137485 JZVDBDBROLNKOL-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA COCCN(Cc1cccc2cnccc12)CC1CCN(Cc2ccccc2OC)CC1 11878730 QHXAVVZGGFANGU-UHFFFAOYSA-N 433.596 4.604 0 50 IJAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc1O 12155500 QUXKBBLLIDBBML-AREMUKBSSA-N 445.607 4.751 0 50 IJAA O=C(c1ccccc1OC1CCN(Cc2ccc(O)c(Cl)c2)CC1)N1CCCCC1 12195258 NVLRVWFIMALQDA-UHFFFAOYSA-N 428.960 4.715 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)c(C)c1 12453772 BYXSLXQDJZYTEJ-LJQANCHMSA-N 442.629 4.691 0 50 IJAA O=C1N/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1c1cccc(Cl)c1 16265133 XYGIFLNAFXILRU-WLRTZDKTSA-N 428.069 4.559 0 50 IJAA C[C@@](Cc1c(F)cccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 142391093 MRIVYBRWULFPFJ-VWLOTQADSA-N 437.442 4.889 0 50 IJAA in-vitro O=C(c1sc2ccccc2c1Cl)N1CCCN(c2nnc(C(F)(F)F)s2)CC1 170604643 PXYWINOXBBDFAR-UHFFFAOYSA-N 446.907 4.778 0 50 IJAA O=C(Oc1ccccc1)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1 226407679 OLVTUVGURROYJI-ZTCOLXNVSA-N 425.484 4.979 0 50 IJAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4C)N(c4ccccc4)O[C@H]3C2=O)cc1 230051654 ILHSREBFKREXTF-ISJGIBHGSA-N 442.515 4.753 0 50 IJAA C[C@H]1CCc2c(C(=O)N3[C@H]4CC[C@H]3CC(O)(Cc3ccc(F)cc3F)C4)csc2C1 239807525 CSRFBIGIXISULJ-WBAXXEDZSA-N 431.548 4.892 0 50 IJAA CCN(C(=O)c1nnn(-c2ccc3ncccc3c2)c1C)c1cccc(Br)c1 253417586 BCOPRYPFCSBBJQ-UHFFFAOYSA-N 436.313 4.553 0 50 IJAA O=C(Nc1ccc(Oc2ccc(F)cc2)c2ccncc12)[C@H]1CCN(CC(F)(F)F)C1 1352453399 AGOXDHOUJWGHTE-AWEZNQCLSA-N 433.405 4.989 0 50 IJAA O=C(Cc1cccnc1)N1CCC[C@@H]([C@H]2CCN(C(=O)c3ccc(C4CCCC4)cc3)C2)C1 2325818084 ZIIDKZFCJDOFPH-FTJBHMTQSA-N 445.607 4.683 0 50 IJAA Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2cccc(Br)c2)cc1 753565 WQNGOJAHHLPOQX-UDWIEESQSA-N 436.309 4.562 0 50 IJAA Cc1cc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1Br 1053220 HTPGPTFCUMPEOX-UHFFFAOYSA-N 445.357 4.838 0 50 IJAA O=C(COc1ccc(F)cc1)Nc1nnc(COc2cccc(Cl)c2Cl)s1 1129664 SWXLSDGFZOAPHC-UHFFFAOYSA-N 428.272 4.581 0 50 IJAA Cc1ccc(CNC(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(S)nc3c2)cc1 1165403 RNWYAAOVZXJCJS-UHFFFAOYSA-N 433.577 4.814 0 50 IJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(F)(F)F)c1 1173019 PMNPQMWKHXMTPR-UHFFFAOYSA-N 433.249 4.603 0 50 IJAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3cnn(-c4ccccc4)c3)C2)cc(OC)c1 11956456 CQQMLWVTSALLKU-HXUWFJFHSA-N 448.567 4.520 0 50 IJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCCn1ccc2ccccc21 12211829 QEDJCLGAICDGFO-NDEPHWFRSA-N 439.559 4.582 0 50 IJAA O=c1c(CN2CCC(O)(c3ccc(Br)cc3)CC2)coc2ccc(Cl)cc12 16662770 BPKJTRPVAYWRIC-UHFFFAOYSA-N 448.744 4.693 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(N)=O)[C@@H](C(=O)O)C1 17098238 NVCZHVWCAPFAQK-GJZGRUSLSA-N 432.929 4.553 0 50 IJAA Cc1ccc(Cn2nc(C)cc2NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)cc1 20608215 KIFCDVFJJNRBOB-UHFFFAOYSA-N 433.459 4.768 0 50 IJAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4c(c3)OCCO4)nc21 20615231 LAEHGXNWOWRXEF-JTQLQIEISA-N 437.443 4.882 0 50 IJAA O=C(O)c1cc(S(=O)(=O)Nc2cc(-c3ccco3)ccc2F)c(Cl)cc1Cl 170691775 WLNGHNZPAFAHAX-UHFFFAOYSA-N 430.240 4.892 0 50 IJAA Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)s1 253393804 GYDPYLPKPHFOAC-HXJZBFLFSA-N 440.550 4.948 0 50 IJAA O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)c1cnnn1-c1c(Cl)cccc1Cl 483384866 OKIZHWSRJWTBRG-KRWDZBQOSA-N 443.294 4.554 0 50 IJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc(Cl)c(F)c2)n1 2325863520 MFOPURLOBONOFA-UHFFFAOYSA-N 434.652 4.724 0 50 IJAA COc1ccc([C@@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@]2(O)c2ccc(OC)cc2)cc1 1425594 IDIIXCDNVWBCEH-UPVQGACJSA-N 439.895 4.896 0 50 IJAA O=C(O)c1cccc(COc2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2)c1 3659119 LDDSEAVJARILEX-CIAFOILYSA-N 448.862 4.715 0 50 IJAA COc1ccc(CN(C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)cc1 12051011 ZKQWHQDVKVZSSA-UHFFFAOYSA-N 426.586 4.665 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cnc(N(C)C)s3)C2)cc1Cl 12208680 GKLNHCWIUUAMMN-HNNXBMFYSA-N 437.009 4.502 0 50 IJAA COc1ccc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1 12302284 CVCISYVXDRUMPP-AATRIKPKSA-N 434.580 4.878 0 50 IJAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3cnc(-c4ccccc4C)nc3)C2)c(OC)c1 15077507 CEVXFPXCJJVYRI-HXUWFJFHSA-N 431.536 4.564 0 50 IJAA O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1 15080446 MPZBMJKJFICPEH-IBGZPJMESA-N 437.495 4.780 0 50 IJAA COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C3C4CC5CC(C4)CC3C5)cc2)c1 27647313 CSCOJWVRGOZGPK-UHFFFAOYSA-N 435.520 4.736 0 50 IJAA in-vitro O=C(N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 74937978 KHDGYTHHDSEGNQ-OAQYLSRUSA-N 437.879 4.580 0 50 IJAA in-vitro Cc1cc(C)c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 95857865 GYHCQNGGPUGZHJ-UHFFFAOYSA-N 427.592 4.958 0 50 IJAA C[C@H](CNC(=O)Nc1cnc2c(c1)C[C@H](NC(=O)OC(C)(C)C)CC2)c1cccc(F)c1 1875326817 NTDGAJDQTKELIA-DNVCBOLYSA-N 442.535 4.528 0 50 IJAA Cc1nc(NCC(=O)N2CCC=C(c3cccnc3)C2)c2cc(-c3ccccc3)sc2n1 1875342070 WHNJLZPAJKSZNI-UHFFFAOYSA-N 441.560 4.790 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1 1209645 QODAZHNIFMFMGF-UHFFFAOYSA-N 425.282 4.719 0 50 IJAA CCCCc1nc(CN2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)c[nH]1 11820011 LAHQFGNLZXCKEH-LJQANCHMSA-N 433.556 4.790 0 50 IJAA O=C(NCc1cc(F)cc(C(F)(F)F)c1)c1cn(Cc2cccc3ccccc23)nn1 11879870 BWZMEDXZMMPTSK-UHFFFAOYSA-N 428.389 4.568 0 50 IJAA CCCc1nc2cccnc2n1C1CCN(C(=O)c2cccc(-n3nc(C)cc3C)c2)CC1 12242457 JZQOHJXITCQLGT-UHFFFAOYSA-N 442.567 4.664 0 50 IJAA Cc1ccc(C)c(-n2cc(CN3CCC(N4CCC(O)CC4)CC3)c(-c3ccccc3)n2)c1 12439383 BQOYUOCHBMAUEU-UHFFFAOYSA-N 444.623 4.577 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)sc3c2CCCC3)cc1 17102374 ZROXTFIPEZYKFD-IAGOWNOFSA-N 438.549 4.793 0 50 IJAA COc1ccccc1NC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1CCCCC2 19641308 ZUENVAVZPCJZIR-AWEZNQCLSA-N 444.553 4.717 0 50 IJAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2nc(-c3ccccc3)no2)CC1 23619981 JZZCHHDQTTUMKI-UHFFFAOYSA-N 431.458 4.573 0 50 IJAA O=C(c1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)[C@H]2CCCc3c2[nH]c2ccccc32)C1 299802422 ZRYNILSOCBHGFJ-PBXXJUDPSA-N 441.575 4.741 0 50 IJAA COc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3cccc(OCc4cn5ccccc5n4)c3)C2)cc1 2325734572 RGDFKDWGYIMMIW-DENIHFKCSA-N 441.531 4.940 0 50 IJAA CC(C)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 641909 IJYRDDZBZXONLC-YBFXNURJSA-N 429.314 4.577 0 50 IJAA CSc1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1117635 MFHLYYNSLNPOGK-UHFFFAOYSA-N 444.553 4.690 0 50 IJAA COc1cc(NC(=O)[C@@H]2CC(c3ccc(Cl)c(Cl)c3)=NO2)c(OC)cc1Cl 1126236 JMNMPJLBWRQTOE-KRWDZBQOSA-N 429.687 4.796 0 50 IJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccc(C)cc2)cc1 1201559 UKWJZPXQBMEPBR-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA CCOC(=O)c1c(NC(=S)N(C)Cc2c(C)nn(C)c2C)sc2c1CCCCCC2 2856158 ZQGVHWFHQLPKBN-UHFFFAOYSA-N 448.658 4.763 0 50 IJAA COc1cccc(Cn2nc3c4cc(F)ccc4n(Cc4ccc(F)cc4)cc-3c2=O)c1 9274761 QETRQNGMXMPCNW-UHFFFAOYSA-N 431.442 4.686 0 50 IJAA CSc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 13842729 VZLCTIJVCZWISV-UHFFFAOYSA-N 446.981 4.896 0 50 IJAA COC(=O)c1ccc(CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 14186243 FKFXMCGLZNAHIA-UHFFFAOYSA-N 429.925 4.831 0 50 IJAA C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2coc3c2C(=O)CCC3)CC1 14879326 LPQKZBYFQISIPM-GORDUTHDSA-N 442.519 4.704 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2c(F)ccc(F)c2F)C3)s1 14994941 SNFSRULVLNZXTJ-ZDUSSCGKSA-N 449.425 4.908 0 50 IJAA Cn1c(SCC2CCCCC2)nnc1[C@@H](Cc1ccccc1)NC(=O)c1ccccn1 15003076 ONTKWRXMNDOSIN-OAQYLSRUSA-N 435.597 4.596 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccc3c(c2)OCO3)cc1 15067959 UKYHHLCONDTWKD-UHFFFAOYSA-N 431.467 4.706 0 50 IJAA CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCOCC2)cc1 15859644 HUDIIASPFBCNHX-FQEVSTJZSA-N 439.581 4.504 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)NCc2ccccc2)C1 19636922 XEEIZBXMEFASBO-INIZCTEOSA-N 442.581 4.632 0 50 IJAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(F)cc2)cc1)N1CCCc2ccccc21 20533683 XCQUMTIZXHUWSX-UHFFFAOYSA-N 441.553 4.776 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(F)cc2)n1C[C@H]1CCCO1 55358678 RLDYWRLICHMDBM-JOCHJYFZSA-N 440.588 4.829 0 50 IJAA CC(=O)Nc1cccc([C@H](C)OC(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2C(F)(F)F)c1 170619569 QCRINRPYCNDIIK-JHVJFLLYSA-N 434.458 4.560 0 50 IJAA CC(C)S(=O)(=O)c1c(Cl)cccc1NS(=O)(=O)c1cccc(Cl)c1Cl 225398541 FCDKEXNHLJRRBK-UHFFFAOYSA-N 442.773 4.630 0 50 IJAA CCn1c(-c2ccc(Cl)cc2)nn(CN2c3ccccc3[C@H](C(N)=O)C[C@H]2C)c1=S 230081342 BWHVSBALYOGAJK-RDTXWAMCSA-N 441.988 4.580 0 50 IJAA O=C(Nc1cccc2ccccc12)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239439978 ZZTIUBVCIBVSPX-JKNIEJROSA-N 434.495 4.650 0 50 IJAA C[C@]12CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)C[C@@H]1C2(Cl)Cl 791183414 NOBTZCUJTUAXOG-KXBFYZLASA-N 433.364 4.652 0 50 IJAA O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC(C2CCC2)C1 1875256597 MLDRTOKLVAIRDD-UHFFFAOYSA-N 426.442 4.825 0 50 IJAA Cc1cc(C)cc(-n2nnnc2S[C@@H](C(=O)Nc2cccc3ncccc23)C(C)C)c1 1875257698 STAIALVOMJSWMG-OAQYLSRUSA-N 432.553 4.583 0 50 IJAA C[C@H]1C[C@@H](CC(=O)N2CC[C@](C)(CN=c3cc(Cl)nc(C(C)(C)C)[nH]3)C2)CC[C@H]1C 1875338030 MEGJVZBSJCQLRN-VXEMUYFQSA-N 435.056 4.962 0 50 IJAA Cc1cc(-c2nc([C@H]3OCCc4ccccc43)nn2Cc2cccnc2)ccc1-n1cccn1 1875347200 KMOPWKHTHYUFSD-VWLOTQADSA-N 448.530 4.545 0 50 IJAA CN(CCCOc1ccc(Br)cc1)C(=O)NCc1cc(-c2ccccc2)no1 1875352760 CXRPIKNIHSMOMA-UHFFFAOYSA-N 444.329 4.715 0 50 IJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 851743 BAXHEPJYWWOAIG-UHFFFAOYSA-N 440.455 4.727 0 50 IJAA CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4)nc(N)c23)CO1 1068192 QSVGGJQTOFVSPU-FQEVSTJZSA-N 449.001 4.899 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12 1091375 ACFOJLAQJKRVIR-AYIBLLACSA-N 441.914 4.788 0 50 IJAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cc(Cl)ccc2O)n1C 1140776 WRSQJCFHLCLHJS-UHFFFAOYSA-N 430.961 4.697 0 50 IJAA O=c1/c(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3cccs3)nn12 2827562 WAXIESRATGXSOU-SXGWCWSVSA-N 446.340 4.994 0 50 IJAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccc(O)c(OC)c3)C2)cc1 12004744 LYAJQBPNBXFJNI-NRFANRHFSA-N 446.547 4.927 0 50 IJAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)N3CCCC3)CN(Cc3ccc4ccccc4c3)C2)cn1 14530318 CBEFILMXWDKUNM-JYFHCDHNSA-N 443.591 4.683 0 50 IJAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCN(c2ncccn2)CC1 15063511 LPGBZBSAFYAVJB-UHFFFAOYSA-N 427.508 4.555 0 50 IJAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1 19720570 QNWPZXUJEQLBLJ-UHFFFAOYSA-N 430.335 4.915 0 50 IJAA O=C(c1nc2sccn2c1CN1CCc2c([nH]c3ccccc23)C1)N1CCCCCCC1 19792977 SZUMIVYESLRGJF-UHFFFAOYSA-N 447.608 4.842 0 50 IJAA Cc1cc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)nn1C(F)F 20605949 MEGYVKDDPSXUCP-UHFFFAOYSA-N 425.361 4.921 0 50 IJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100732012 YFBXUAULPXKKJX-OGCKGYDTSA-N 427.287 4.557 0 50 IJAA O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239165208 NROVJZZKBKVOJN-WUYMVFMYSA-N 435.479 4.617 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Br 881828 DFUFWXAEEFXPRC-UHFFFAOYSA-N 448.367 4.708 0 50 IJAA COc1ccc2c(c1)O[C@H](C)CN(CCC(=O)NC(c1ccccc1)c1ccccc1)C2 14879736 SDRJUUJIQSHYLU-HXUWFJFHSA-N 430.548 4.574 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 16447684 LQCRPUZWAASBLA-UHFFFAOYSA-N 430.913 4.710 0 50 IJAA COC(=O)[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)oc2c(C)c(OC)ccc12 1775970851 DTLKUQWUNJYZPW-OAHLLOKOSA-N 449.286 4.946 0 50 IJAA Cc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)OC(C)C)cc1 659069 ZQUZGIJTDOLLDG-IAGOWNOFSA-N 427.522 4.894 0 50 IJAA CCOc1ccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1205524 PSRJMCJIALOFPO-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA COCc1cc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)ccc1OC 12313910 QHWGZXRMEGYFMD-LJQANCHMSA-N 445.003 4.804 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)cc1Cl 12478167 SGZWTOCRARQEES-GOSISDBHSA-N 444.959 4.775 0 50 IJAA O=C(Nc1cnn(COCC(F)(F)F)c1)c1ccccc1COc1ccc(F)cc1F 19633398 WLIUVFFFCCQVBW-UHFFFAOYSA-N 441.356 4.529 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H]2c2nonc2C)c(F)c1 20543129 VOVPUARMLPJVNM-JOCHJYFZSA-N 433.487 4.716 0 50 IJAA CC[C@@H](c1nc([C@@H](NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1)N(C)C 239667833 BRROHCAMCVLOSP-ZFWWWQNUSA-N 444.454 4.595 0 50 IJAA CCCCc1ccc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)c3ccc(C)s3)CC2)cc1 2332238950 RELWQPPTSCIDBB-PMERELPUSA-N 446.638 4.942 0 50 IJAA Cc1cc(OCC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)ccc1Cl 676887 FNONZDHGMXAKRR-UHFFFAOYSA-N 428.941 4.726 0 50 IJAA COc1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(Br)cc1OC(C)C 1141650 IPBXTDLSMMPTPU-SXGWCWSVSA-N 447.354 4.507 0 50 IJAA CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 2306013 CZGONEIOUGLNMD-GOSISDBHSA-N 443.883 4.755 0 50 IJAA O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccccc1I 2880402 LRUYJRSACJXDME-AUWJEWJLSA-N 444.055 4.943 0 50 IJAA O=C(c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2)N1CCOCC1 3056316 AAMHSSOJGXBYDL-UHFFFAOYSA-N 448.519 4.610 0 50 IJAA COc1ccc(-c2ncc(CN(C)C[C@@H]3CCCN(CCc4ccc(F)cc4)C3)cn2)cc1 11661823 POUFIBXGLVZLBS-QFIPXVFZSA-N 448.586 4.678 0 50 IJAA CC(C)c1ccc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1 11815601 OEQHEBRBUVHVQP-UHFFFAOYSA-N 446.551 4.825 0 50 IJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccnc2)c(F)c1 12208854 VYKVXGZMUWMGDQ-AREMUKBSSA-N 429.495 4.818 0 50 IJAA Cc1c(Br)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)nn1C 13958898 JOXUCQBBGUZCFG-UHFFFAOYSA-N 435.391 4.668 0 50 IJAA C[C@@H]1CCc2c(C(=O)Nn3c(=S)[nH]c4sc5c(c4c3=O)CCCC5)csc2C1 17097679 JTWOSPHTAHDRDF-SNVBAGLBSA-N 431.608 4.570 0 50 IJAA Cc1ccccc1CCN1CCC(CN(C(=O)CCn2nccc2C)C2CCCC2)CC1 76949830 IINOZVDQXYHBQL-UHFFFAOYSA-N 436.644 4.616 0 50 IJAA O=C1CCCC[C@@H]1[C@@H]1CCCCCN1C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 444538828 DBUPJUXDWZAOBO-UTKZUKDTSA-N 441.522 4.783 0 50 IJAA C[C@@H](c1cccc(N2CCOC2=O)c1)N(C)C(=O)c1cc2cc(Br)ccc2[nH]1 790206187 MKYIPOZLDRTSMP-ZDUSSCGKSA-N 442.313 4.720 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12 1091376 ACFOJLAQJKRVIR-PGAZUGQPSA-N 441.914 4.788 0 50 IJAA Cc1sc2ncnc(SCC(=O)NC[C@@H]3CCCO3)c2c1-c1ccc(Cl)cc1 2861737 VTSOBNINIFGZTP-HNNXBMFYSA-N 433.986 4.707 0 50 IJAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CCC(=O)O)[C@H]3c2ccc(OC)cc2)cc1 4256391 ZZVWZXKNRNMQJM-JBMBNRJBSA-N 448.519 4.692 0 50 IJAA biogenic Cc1cc(Br)ccc1NCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 8451289 MGLXXPNFTJFQDE-CAOOACKPSA-N 447.310 4.592 0 50 IJAA CCCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C(=O)OC)c1C 8456240 GVOTYKYXEVYBIC-UHFFFAOYSA-N 433.570 4.955 0 50 IJAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cc1ccccc1)C2 12003895 HAQIDWLUTSECBO-UHFFFAOYSA-N 430.529 4.936 0 50 IJAA CCn1ncc(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)c1C 12225127 YXDXQWFDGCLTEA-OAQYLSRUSA-N 432.568 4.738 0 50 IJAA Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)no2)cc1 15859637 BSLHNUGFWVGVJL-XMMPIXPASA-N 447.579 4.751 0 50 IJAA c1ccc(-n2ncnc2[C@@H]2COCCN2c2nc(-c3cccs3)nc3ccccc23)cc1 253419351 IOMNQCWQPCQLHW-FQEVSTJZSA-N 440.532 4.517 0 50 IJAA C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 481193374 UYMMYXWWTNRDFF-KXBFYZLASA-N 439.909 4.798 0 50 IJAA CN1CCCc2ccc(NC(=O)c3cccnc3N3CC[C@H](c4ccccc4)C3)cc2C1 1875360769 IXAHUVXGVGOJET-QFIPXVFZSA-N 426.564 4.706 0 50 IJAA CC[C@H](NC(=O)NCc1cccc(-c2cccnc2)c1)[C@@H](O)c1c(F)cccc1Cl 2325738545 QLEAIIBQYCWYJO-RBBKRZOGSA-N 427.907 4.853 0 50 IJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)ccc2C)cc1 676941 ZDDAIHGIIFXOIH-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1Cl 1126827 GMJNVCJPUXYLSY-KRWDZBQOSA-N 438.286 4.798 0 50 IJAA Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2NC(=O)c2ccccc2)C(C)C)cc1 1175474 RVPZNZGEBWFUKF-QHCPKHFHSA-N 429.520 4.640 0 50 IJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 1198068 JYUOZEIHCBWZBW-CQSZACIVSA-N 426.460 4.521 0 50 IJAA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2707000 CAGWVVRAPGNADQ-CQSZACIVSA-N 432.804 4.985 0 50 IJAA CCCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@@H](C)C2 2768042 XVKMMEHECIIJPU-CYBMUJFWSA-N 425.506 4.798 0 50 IJAA Cc1ccc(CN(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 2993104 ODIRJXWMZWFTKR-UHFFFAOYSA-N 436.577 4.750 0 50 IJAA Cc1cnccc1CN(C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 11820690 GTWVSUHVNLTOJX-UHFFFAOYSA-N 443.591 4.748 0 50 IJAA CC(=O)c1ccc(OCc2cc(C(=O)N[C@@H](c3ccncc3)c3ccc(F)cc3)no2)cc1 11937330 OKFGJUARVYLHAS-XMMPIXPASA-N 445.450 4.510 0 50 IJAA Cn1c(CN2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)nc2ccccc21 12307182 UUVPUUOUUMAFBF-NRFANRHFSA-N 438.575 4.882 0 50 IJAA COc1cccc(CC(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)c1 14990933 BQOFUCPNUPSJPC-QFIPXVFZSA-N 447.506 4.675 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccccc1 17095443 XQRUKEZXUUSAGQ-IAGOWNOFSA-N 427.522 4.896 0 50 IJAA Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)C[C@H](/C=C/c1ccccc1)C2 19921524 SFNBSQWHFMXOOS-JHUUHBRDSA-N 438.575 4.566 0 50 IJAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)CC2=O 20256137 AMVZYPJVGACDLQ-IZLXSDGUSA-N 430.592 4.706 0 50 IJAA CC(C)Oc1ccc(CN2CCCN(c3nnc(C(F)(F)F)s3)CC2)cc1Cl 467280487 XKINJOXMUNSOFS-UHFFFAOYSA-N 434.915 4.710 0 50 IJAA C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CNC(=O)c3ccc(F)cc3)ccc2O1 1775964802 DLOABURGUKQDOF-KRWDZBQOSA-N 427.479 4.932 0 50 IJAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2c(C)cccc2C)CC1 1875323065 VODDHSLGFSGALY-UHFFFAOYSA-N 430.614 4.511 0 50 IJAA Cc1cc(Cl)ccc1OCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O 674026 KAGQCMJNDMQGCX-UHFFFAOYSA-N 428.941 4.726 0 50 IJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCOCC2)C1 920995 PXZHIRCJIMUWDR-AWEZNQCLSA-N 432.611 4.685 0 50 IJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc(C)c4C)cc3n2)cc1 1166487 NOACTZPFLJKGMT-UHFFFAOYSA-N 430.508 4.762 0 50 IJAA Cc1ccc(OCCOCCOc2cccc3cccnc23)c(I)c1 2983653 DVZBKQBNSPYVHL-UHFFFAOYSA-N 449.288 4.622 0 50 IJAA Cc1cc(C(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)c(C)o1 11873525 CVPMSEUCRIROEB-QFIPXVFZSA-N 428.548 4.569 0 50 IJAA O=c1c2c3c(sc2ncn1CCc1c[nH]c2ccccc12)C[C@H](NC1CCCC1)CC3 12161956 NDCOXSXZKLKPOA-GOSISDBHSA-N 432.593 4.572 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCCC[C@H]4CCN4CCCC4=O)n3)CCCC2)cc1 12705346 KHKHWAVSKIKADM-QFIPXVFZSA-N 436.600 4.605 0 50 IJAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nc(Cc2ccccc2)n[nH]1 16425471 SMJUHHYKBLRYRK-UHFFFAOYSA-N 442.089 4.810 0 50 IJAA CN(Cc1cccn1-c1nccs1)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 20211711 NCZBVBRBLDZVJF-HXUWFJFHSA-N 429.033 4.974 0 50 IJAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137588652 KGRDTHKAUXVLSN-ISJGIBHGSA-N 442.515 4.917 0 50 IJAA COc1ccc(NC(C)=O)cc1NC(=O)C[C@@H](Cn1cccc1)c1ccc(Cl)cc1 218525238 QKSKIYRKQRXQTD-SFHVURJKSA-N 425.916 4.921 0 50 IJAA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)c2ccccc2)cc1 251196673 UJJOORZOZZWAAY-PAHOUZJPSA-N 442.511 4.501 0 50 IJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccccc2)cc1OC 263585196 GFJGGHYAOLFCMY-MRXNPFEDSA-N 444.439 4.624 0 50 IJAA biogenic O=C(c1nn(-c2ccc(F)cc2)ccc1=O)N1CCC(c2cccc3ccccc23)CC1 731576735 WRWBMBCGYFQZON-UHFFFAOYSA-N 427.479 4.545 0 50 IJAA Clc1ccc(CN2C[C@H]3CN(Cc4cc[nH]n4)C[C@]3(CCc3ccccc3)C2)s1 1772815837 ZMZXLVHCKNCPMS-AUSIDOKSSA-N 427.017 4.691 0 50 IJAA CC(C)(c1ccc(OC(F)(F)F)cc1)c1noc(-c2ccc([C@@H]3CCC(=O)N3)cc2)n1 1875334753 CRMYOZMSPHHDGX-KRWDZBQOSA-N 431.414 4.912 0 50 IJAA O=C(N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)C1(Oc2ccccc2F)CC1 2325746117 MUMNUZDHKMNEBZ-UHFFFAOYSA-N 445.534 4.912 0 50 IJAA O=C(COc1ccc(C(=O)NCc2ccccc2)cc1)Nc1cc(Cl)ccc1Cl 646395 NLVUESNERJXZMJ-UHFFFAOYSA-N 429.303 4.941 0 50 IJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1Cl 723274 KAUVSNYCZYIEGJ-UHFFFAOYSA-N 439.903 4.648 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827100 XHQJJACIOJPRBN-UHFFFAOYSA-N 436.777 4.922 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 1003302 OHHKDVUMQBIXGM-UHFFFAOYSA-N 433.357 4.861 0 50 IJAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 1110879 BZCZLURVPFXIPD-UHFFFAOYSA-N 437.352 4.915 0 50 IJAA CCOc1ccccc1N(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccc1 1206430 SBMIOPNWGPJANL-UHFFFAOYSA-N 444.940 4.573 0 50 IJAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 2385109 FICIDSAYWFXLKW-UHFFFAOYSA-N 442.759 4.658 0 50 IJAA Cc1cccc(NC(=S)N[C@@H](NC(=O)CCc2ccccc2)C(Cl)(Cl)Cl)c1 3137262 YCCOXIALRITVQR-QGZVFWFLSA-N 444.815 4.727 0 50 IJAA O=C(c1ccccc1)[C@@H]1CCCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1 11872962 XGVMYQJDBREZNN-HSZRJFAPSA-N 445.563 4.689 0 50 IJAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC[C@@](CO)(Cc2ccccc2)C1 12449306 KMMXNOLYDQOXJC-MUUNZHRXSA-N 437.543 4.754 0 50 IJAA C[C@@H]1CCc2c(C(=O)Nn3c(=S)[nH]c4sc5c(c4c3=O)CCCCC5)csc2C1 19644003 PMPIINVQNYEVGJ-LLVKDONJSA-N 445.635 4.960 0 50 IJAA CC(C)(C)CC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 25578423 ZHJUQUBSJPMEFR-LBPRGKRZSA-N 431.216 4.875 0 50 IJAA COc1ccc(C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 2886342 WJKMJWSASGYVKO-UHFFFAOYSA-N 438.549 4.982 0 50 IJAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1c1ccccn1 8584795 RHXPANCWDHHDOO-IBGZPJMESA-N 433.261 4.700 0 50 IJAA CN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)[C@H]1CCCc2ccccc21 14949140 XNQWAVPHJBSMKU-VWLOTQADSA-N 432.564 4.616 0 50 IJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(C)Cc1c(C)nn(C)c1C 19637043 FXHKNZZBCWYEMU-UHFFFAOYSA-N 442.610 4.771 0 50 IJAA C[C@@H](NC(=O)CCc1cccc(F)c1F)c1nc(-c2ccc(Br)cc2)c[nH]1 170606032 NBUMRXPCZHFELN-GFCCVEGCSA-N 434.284 4.927 0 50 IJAA O=C(Nc1cccc(Cn2cnnc2)c1)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 2325737896 RTQAFJUIAWERQH-UHFFFAOYSA-N 436.475 4.659 0 50 IJAA COc1ccc([C@H]2OC(=O)N(CCc3ccc(C)cc3)[C@]2(O)c2ccc(OC)cc2)cc1 1428120 YNHZDVCUKAUOMS-RSXGOPAZSA-N 433.504 4.594 0 50 IJAA C[C@@H](CNC(=O)c1ccco1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 11790729 TVPCXNSEAAALDG-IBGZPJMESA-N 429.520 4.657 0 50 IJAA C[C@@H](Cc1cccnc1)NC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 12134017 NQCMCVMKLSDETM-QFIPXVFZSA-N 442.607 4.843 0 50 IJAA O=C1CC[C@H](C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)CN1CC1CCCCC1 12757256 VKARDOHWFRRFNV-IBGZPJMESA-N 432.992 4.529 0 50 IJAA C[C@H](NC(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C)c1ccco1 14995422 CDXZHNQEUZGDRM-INIZCTEOSA-N 435.549 4.874 0 50 IJAA Cc1ccc(-c2cc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)c3ccccc3n2)c(C)c1 16226085 CQQZICYUWITSIA-UHFFFAOYSA-N 445.544 4.727 0 50 IJAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccccc2OC2CCCC2)NC(=O)N1 16361951 ZJUAOKORLFMQCX-OAQYLSRUSA-N 425.916 4.928 0 50 IJAA COc1ccccc1NC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1CC[C@@H](C)C2 19641221 YCRJYYBXMGFPJX-KGLIPLIRSA-N 444.553 4.573 0 50 IJAA Cc1cc([C@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)no1 21718715 QYZMLRXEHGCASI-OAHLLOKOSA-N 447.442 4.750 0 50 IJAA CC[C@H](c1nnc(S[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)n1Cc1ccccc1)N(C)C 248079768 CMJQKJBYBWXGRB-ANTGDGSKSA-N 443.661 4.609 0 50 IJAA CCN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccs2)CC1 299765450 HARZHTZAWPDCJY-VWLOTQADSA-N 440.653 4.847 0 50 IJAA COc1ccc([C@H]2[C@@H](c3nc(C4CC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 749907331 XGOIYULESGGNTA-CVDCTZTESA-N 433.508 4.925 0 50 IJAA Cc1cncc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)c1 1309822192 KLXTYAJPVJKHQN-FQEVSTJZSA-N 431.355 4.563 0 50 IJAA O=C(Cc1cccnc1)N1CCC[C@H]([C@@H]2CCN(C(=O)c3ccc(C4CCCC4)cc3)C2)C1 2325818085 ZIIDKZFCJDOFPH-IZZNHLLZSA-N 445.607 4.683 0 50 IJAA COc1ccc([C@@H](OC(=O)c2cnc3cc(C)ccn23)C(F)(F)F)cc1Br 2325862307 PMBBTFAVZRJVNK-MRXNPFEDSA-N 443.219 4.874 0 50 IJAA CCc1ccc(-n2nc3ccc(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3n2)cc1 1064694 HFGCDBMSQVSUBM-UHFFFAOYSA-N 444.388 4.800 0 50 IJAA CC(C)N(C(=O)Cn1c2c(s/c1=N\C(=O)Cc1ccccc1)CCCC2)c1ccccc1 4531433 WWJQTMXZNAQHCM-RQZHXJHFSA-N 447.604 4.540 0 50 IJAA COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)cc1 8790208 KOTIDKOUNQJTNR-UHFFFAOYSA-N 433.504 4.683 0 50 IJAA biogenic COc1ccc(CCN2CCC[C@@H](CN(C)Cc3c[nH]nc3-c3ccc(F)cc3)C2)cc1 12301927 MOEVWGGROVNUOW-NRFANRHFSA-N 436.575 4.611 0 50 IJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](CC(=O)O)c1ccc(OC2CCCC2)cc1 12372265 GHJOSAANGQIUMA-NRFANRHFSA-N 434.492 4.917 0 50 IJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2scc(-c3ccc(C)c(C)c3)c2C(N)=O)C1 17094926 NNCIMAJJANOBSR-DLBZAZTESA-N 426.538 4.517 0 50 IJAA Cc1ccccc1NC(=O)CSc1nnc(COc2cc(C)c(Cl)c(C)c2)n1C 17097295 QRJNIFHIFNCYKV-UHFFFAOYSA-N 430.961 4.704 0 50 IJAA O=C([C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2ccc(Cl)cc2nc1N1CCCC1 19111467 BQINGJUOQVUSIY-QFIPXVFZSA-N 439.943 4.789 0 50 IJAA O=C(NC1CCCCC1)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCCC2 19645130 UASDFTWFYUAHPZ-SJORKVTESA-N 446.613 4.909 0 50 IJAA O=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(-c2ccccc2)cc1 100916232 SNXRCCHDNQFGBN-XQVMISGQSA-N 449.506 4.927 0 50 IJAA O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 169908591 RCGUPSVIXJLSNQ-UHFFFAOYSA-N 431.241 4.610 0 50 IJAA CC[C@@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 299762751 YTXVOJLFSYUEFV-LJQANCHMSA-N 449.595 4.512 0 50 IJAA Cc1cc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)c(Cl)c2)ccc1N1CCOCC1 952977331 TWRUYTKKXPIJQZ-UHFFFAOYSA-N 429.948 4.722 0 50 IJAA CCc1ncnc(N(CC)CC2CCN(C(=O)c3[nH]c4ccccc4c3Cl)CC2)c1F 1875329900 JGAIJMRHAIASHN-UHFFFAOYSA-N 443.954 4.692 0 50 IJAA O=C(COc1ccccc1C(=O)OCCc1cccc2ncccc12)Nc1ccccc1F 2325875412 QXQPZJKGWJMBFR-UHFFFAOYSA-N 444.462 4.791 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(Cl)c1 1111068 GEBYAWISGMKIEV-UHFFFAOYSA-N 448.903 4.676 0 50 IJAA CCOC(=O)C1=C(CSc2ccc3ccccc3n2)NC(=O)N[C@H]1c1cc(C)ccc1C 1422886 WLSUGFCSBGLPPY-QHCPKHFHSA-N 447.560 4.815 0 50 IJAA COc1ccc([C@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 1425597 IDIIXCDNVWBCEH-ISKFKSNPSA-N 439.895 4.896 0 50 IJAA COc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)cc1 2760248 REOBDIXCXMXOPG-UHFFFAOYSA-N 440.352 4.664 0 50 IJAA CCCOC(=O)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 2969356 CWZLBHDUVSPHJF-UHFFFAOYSA-N 443.668 4.764 0 50 IJAA Cc1ccc(NC(=O)Cc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2977855 SBIHVEWUWRRAGN-UHFFFAOYSA-N 436.324 4.979 0 50 IJAA CSc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 8433397 JDZNDJYRPGTQAF-OAQYLSRUSA-N 438.574 4.802 0 50 IJAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccoc3)CC2)[C@H]1OCc1ccccc1 11872129 OOIGJTDRMQGDEY-FTJBHMTQSA-N 430.548 4.590 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CCc2ccco2)O3)c1 12454033 XCVWDHDMNOJDJL-LJQANCHMSA-N 441.911 4.670 0 50 IJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc(Cl)c1 15822045 IWFKGUZCRCHZCI-XKZIYDEJSA-N 448.931 4.698 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(N)=O)[C@@H](C(=O)O)C1 17094946 YQNYWMKSKJFNQS-SJORKVTESA-N 426.538 4.517 0 50 IJAA CCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 20168946 CMSMASOKJZDHOG-UHFFFAOYSA-N 436.339 4.520 0 50 IJAA Cc1cccn2c(CN3CCc4ccccc4C3)c(C(=O)N(C)CCc3ccccc3)nc12 23337392 YODSISQHAIEWGY-UHFFFAOYSA-N 438.575 4.516 0 50 IJAA CC(=O)N[C@@H](CC(=O)Nc1cc(Br)c(F)cc1C)c1ccc(Cl)cc1 170608522 LLVOMEFIWLVWTF-KRWDZBQOSA-N 427.701 4.756 0 50 IJAA C[C@@H](CNc1cc(C(F)(F)F)nc(-c2cccnc2)n1)c1nc(-c2ccccc2)no1 301860294 DLQGVBHZXUBXJX-ZDUSSCGKSA-N 426.402 4.823 0 50 IJAA Cc1ccc([C@@H](C)N(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(C)c1 499463349 OPZHJVJQFGJBLM-HXUWFJFHSA-N 436.577 4.962 0 50 IJAA O=C(c1cccnc1N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1)N1CCCC1 1704304307 MEYSWMBKMDZFGG-UHFFFAOYSA-N 435.959 4.745 0 50 IJAA CN(C(=O)CC1(C(F)(F)F)SCCS1)[C@H](c1ccc(Cl)cc1)c1cnccn1 1875257351 RBQOTNYCKSEJAD-MRXNPFEDSA-N 447.935 4.807 0 50 IJAA CC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc1 1152455 YPXHYBFTSBHEBP-UHFFFAOYSA-N 428.897 4.596 0 50 IJAA O=C(Nc1nc2ccccc2s1)c1cccc(C(=O)Nc2nc3ccccc3s2)n1 2986230 LYJGEWKGTILYII-UHFFFAOYSA-N 431.502 4.806 0 50 IJAA Cc1ccc(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 3039575 OJUGAHABAMHROZ-KQPPXVQYSA-N 442.799 4.807 0 50 IJAA COc1ccc([C@H](C)NC(=O)c2ccc(C(=O)N[C@H](C)c3ccc(OC)cc3)cc2)cc1 16361042 HGFREVUVPSABKU-HDICACEKSA-N 432.520 4.686 0 50 IJAA c1ccc(CCNc2nc(NCCc3ccccc3)nc(NCCc3ccccc3)n2)cc1 71769430 XLTZCEMXGDSYGU-UHFFFAOYSA-N 438.579 4.835 0 50 IJAA O=C([C@@H]1C[C@@H]1c1c(F)cccc1F)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1 225407714 LTQYAJOUISOBGQ-YPDQXUDRSA-N 435.474 4.699 0 50 IJAA O=C(c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O)N1CCC[C@H](c2ccncc2)C1 328591992 LFYNKCRVOLDLME-HNNXBMFYSA-N 425.891 4.544 0 50 IJAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)ccc1O 409413541 FXEOMKAHKWUARM-QFIPXVFZSA-N 431.492 4.786 0 50 IJAA COc1ccc([C@@H]2[C@H](c3nc(C4CC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 749907300 XGOIYULESGGNTA-AUSIDOKSSA-N 433.508 4.925 0 50 IJAA CC(C)(C)OC(=O)NCCNc1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12 1857798601 QFTYJNZKUWCVEB-UHFFFAOYSA-N 431.496 4.888 0 50 IJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2ccco2)cc1 1058006 UFZNXUCEMZAETH-UHFFFAOYSA-N 442.447 4.545 0 50 IJAA CCOC(=O)c1c(NC(=S)NC(=O)c2oc3ccccc3c2C)sc2c1CCCC2 1178307 OLWQZCQUJNILFM-UHFFFAOYSA-N 442.562 4.985 0 50 IJAA Cc1ccc(C)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 1181021 PSNAMJLYZFLNPN-UHFFFAOYSA-N 444.725 4.688 0 50 IJAA CCCCN(C)Cc1ccc2c(NC(=O)c3ccccc3F)c(C(=O)OC)sc2n1 12151649 HYJZEUCTVIFRLM-UHFFFAOYSA-N 429.517 4.706 0 50 IJAA O=C(c1cccc(Cl)c1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 12247169 BITYSULPGDZPMP-HXUWFJFHSA-N 436.939 4.993 0 50 IJAA CC(C)OCCCNC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 12248118 KKCPZGGKQURRSE-UHFFFAOYSA-N 448.567 4.949 0 50 IJAA CN(Cc1nc2ccccc2s1)C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1 12476951 FSNOUOOMXQSXDC-UHFFFAOYSA-N 445.548 4.537 0 50 IJAA CCOc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)c(Cl)cc1OCC(=O)O 16448449 URWRISUMYZRPAQ-MRXNPFEDSA-N 425.868 4.829 0 50 IJAA O=C(c1cccn1C1CC1)N1CC[C@H](N(Cc2ccccc2)C(=O)c2cccn2C2CC2)C1 170611332 KCEOLQAARCIOTH-QHCPKHFHSA-N 442.563 4.517 0 50 IJAA O=C(NCCc1nnc2n1CCC2)c1cc(-c2cccc3ccccc23)nc2ccccc12 779368716 QJKQWMZRVNHXTE-UHFFFAOYSA-N 433.515 4.565 0 50 IJAA CC[C@H](NC(=O)N[C@H](C)c1csc(C2CC2)n1)[C@H](O)c1ccc(C(F)(F)F)cc1 1875258015 KKJHLAPYGNJODE-XQAQDONZSA-N 427.492 4.912 0 50 IJAA C=CC(=O)Nc1cccc(C(=O)NCCCCCc2nc(-c3ccc(Cl)cc3)no2)c1 2325901581 MDPRHTIKUVNRLP-UHFFFAOYSA-N 438.915 4.657 0 50 IJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)c1 1058331 LOMDEZWCJLALIB-WIHSUSGWSA-N 425.525 4.989 0 50 IJAA Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC[C@H]3CCCO3)c2c1 1068302 WYQGMNWVNZQVKI-QGZVFWFLSA-N 425.326 4.882 0 50 IJAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)N1Cc1ccc2c(c1)OCO2 1446137 NVZBLYSFAATEJH-VXKWHMMOSA-N 425.843 4.739 0 50 IJAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccccc3)ccc21 2866239 PKWBGMCLPVXLSO-UHFFFAOYSA-N 428.521 4.521 0 50 IJAA aggregator COc1ccc(C2(C(=O)Nc3ccc(NC(=O)c4ccccc4F)cc3)CCOCC2)cc1 13692107 DBAALJJEYJXEDY-UHFFFAOYSA-N 448.494 4.774 0 50 IJAA Cc1ccccc1CCN1CCC(CN(C(=O)C(=O)c2ccccc2)C2CCCC2)CC1 14980428 QVTLVGJNOZLKSA-UHFFFAOYSA-N 432.608 4.904 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)sc(C)c1-c1ccccc1 19634444 ONLWQGVGVDWSCL-YVZJPGBNSA-N 441.549 4.976 0 50 IJAA O=C(c1ccccn1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 20636981 IWAPUXYPLHQAKP-HSZRJFAPSA-N 434.511 4.664 0 50 IJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4[nH]c(C)cc4C)C3)cc2)c1 46138874 PERQTNPJTQRQED-OAQYLSRUSA-N 431.536 4.798 0 50 IJAA CCCCCCN[C@H]1C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@]1(O)[C@@H](C)O 71770694 AWUSVAILGQPYTL-KJQIBPCZSA-N 433.677 4.570 0 50 IJAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)[C@@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 245256366 PSCGFZKDBAPWLN-VIDCAOJFSA-N 445.563 4.529 0 50 IJAA O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cnn2cccnc12 1875254109 IPWHMMCTUUCLIO-UHFFFAOYSA-N 437.834 4.701 0 50 IJAA COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)cc1 625390 AKVZDCFVLUBLEE-UHFFFAOYSA-N 431.517 4.927 0 50 IJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccccc2Br)NC(=S)N1 1191392 PJZSUVXENFOWJW-INIZCTEOSA-N 436.762 4.534 0 50 IJAA CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OCC)cc3)cc(C(=O)O)c2)cc1 1215469 GOLUMAZCUCLRDX-UHFFFAOYSA-N 448.475 4.687 0 50 IJAA CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccc(Cl)cc1 2984738 MFOOUPKJASXBAL-OAQYLSRUSA-N 429.944 4.818 0 50 IJAA CC(=O)N1C=CN(C(C)=O)[C@H](c2cn(C)c3ccccc23)[C@H]1c1cn(C)c2ccccc12 3877626 UVAQROSNPJICDA-CLJLJLNGSA-N 426.520 4.634 0 50 IJAA biogenic CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2cccc(OC)c2o1 9262635 CGKKZSDBWBUJNT-UHFFFAOYSA-N 426.473 4.590 0 50 IJAA O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1nc(-c2ccc(F)cc2)n[nH]1 9489466 QSFFODFXUOIGOZ-UHFFFAOYSA-N 432.480 4.542 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccc(-n4cccn4)cc3)C2)c(C)c1 12373473 MWUZHOTUUCSPPO-OAQYLSRUSA-N 432.568 4.820 0 50 IJAA Cn1c(Cc2cccs2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1 13323939 UTZBRMFQQNYKCH-UHFFFAOYSA-N 428.564 4.612 0 50 IJAA CCCCOc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2CC)cc1 14086964 NFWVHYDNJVRGBF-UHFFFAOYSA-N 438.597 4.595 0 50 IJAA COc1cc2c(cc1OC)C1(CCCC1)CCN(C)[C@@H]2c1cc(OC)c(OC)c(OC)c1 22589393 CYYLCMOFLYTNBW-XMMPIXPASA-N 441.568 4.966 0 50 IJAA CCOc1ccc(OCC)c(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)c1 169759768 PSVCQPUTVNMRBI-QFIPXVFZSA-N 441.915 4.858 0 50 IJAA Cc1cccc(C(=O)Nc2n[nH]c3ccc(C(F)(F)F)cc23)c1I 170609875 QHLIUWVZENQRBF-UHFFFAOYSA-N 445.182 4.747 0 50 IJAA O=C(OCCSCc1ccnc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)c1)C1[C@@H]2CCCC[C@@H]12 252511007 CWTWWERCSQEVOB-HZVKZAKPSA-N 428.598 4.669 0 50 IJAA Fc1cccc([C@@H]2Cn3cnc(-c4nc(-c5cccc(Br)c5)no4)c3CO2)c1 263616095 GZJGGINAMIVRPD-KRWDZBQOSA-N 441.260 4.773 0 50 IJAA Cc1ccsc1C(=O)NCc1nc(-c2cccc(NC(=O)c3ccccn3)c2)oc1C 299757121 MVODKQHWWXMKRZ-UHFFFAOYSA-N 432.505 4.597 0 50 IJAA C[C@@H]1N(c2nnc(-c3cccc4ccccc34)n2C[C@@H]2CCCO2)CCC12CCOCC2 461252055 ZAZUPQBJJONNHH-FPOVZHCZSA-N 432.568 4.673 0 50 IJAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCC[C@@H](c2ccccc2)C1 489657750 AWUFSMCWBNYCQP-JLRUASKGSA-N 431.580 4.694 0 50 IJAA CC1(C)CCCO[C@@H]1CCNc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CCCSC1 1875350466 OIIAOGNLUPMELQ-CRAIPNDOSA-N 447.066 4.521 0 50 IJAA CN(C)C1(CNC(=O)Cc2c(-c3ccccc3)oc3cc4c(cc23)OCO4)CCCCC1 2049252103 UHFUIRZLQJHDBV-UHFFFAOYSA-N 434.536 4.752 0 50 IJAA COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc2ccccc12 1117562 ODUOJFUXGPDKCY-UHFFFAOYSA-N 445.490 4.735 0 50 IJAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)c(C)c2)cc1C 2838248 VYESKANOTTVGMQ-UHFFFAOYSA-N 445.386 4.994 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(Cl)cc2)cc1 2958879 BIMSUQOEQHTYAV-SFHVURJKSA-N 442.968 4.721 0 50 IJAA COc1ccccc1N1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 9089742 DHHWQRBXKUXIOW-UHFFFAOYSA-N 433.518 4.501 0 50 IJAA COc1ccc([C@@H]2CC(=O)c3cnc(Nc4nc(C)c5ccc(C)cc5n4)nc3C2)cc1 10075683 DXIBYQSXDKTWNF-KRWDZBQOSA-N 425.492 4.702 0 50 IJAA COc1ccc(-n2ccnc2CN2CCC[C@H](C(=O)c3cc(Cl)ccc3OC)C2)cc1 11820002 RJPVQWBHIUQKHP-KRWDZBQOSA-N 439.943 4.638 0 50 IJAA O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(CN2CCCCC2)[nH]c1=O 12331219 SHVWVJINLSWWDC-QHCPKHFHSA-N 435.955 4.534 0 50 IJAA COc1ccc(COc2nc(I)ccc2OCc2ccccc2)cc1 118890269 BCPMHQYQVLQCHJ-UHFFFAOYSA-N 447.272 4.853 0 50 IJAA CCOC(=O)C1=C(C)N(C)[C@@H]2C=CC(OC(=O)C(c3ccccc3)c3ccccc3)=C[C@@H]12 170591624 IUPRIJXDPRTPLU-DHIUTWEWSA-N 429.516 4.583 0 50 IJAA O=C(NCc1ncn(Cc2cccc(F)c2)n1)c1ccc(Sc2ccc(Cl)cc2)o1 444533330 CAYGMPXVIVCVIB-UHFFFAOYSA-N 442.903 4.793 0 50 IJAA O=C(Nc1nc2c(s1)CC1(CCOCC1)CC2)[C@H]1CCCN1Cc1ccc(Cl)cc1 1875357260 YSMGDSMWPXGKMP-LJQANCHMSA-N 446.016 4.685 0 50 IJAA COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Br 1131238 SDRRMWSXBUUCHC-UHFFFAOYSA-N 444.656 4.931 0 50 IJAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 1141421 UTDRGGNXZPFVNR-UHFFFAOYSA-N 440.540 4.785 0 50 IJAA CCN1C(=O)c2cccc3c(NC(=S)NC(=O)C45CC6CC(CC(C6)C4)C5)ccc1c23 3879693 YUGZFNSQJHFAOM-UHFFFAOYSA-N 433.577 4.849 0 50 IJAA Cc1ccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)c(Br)c1 8442338 NXUMTYFIINESJP-ODLFYWEKSA-N 437.318 4.788 0 50 IJAA Cc1cc(=O)c(C(=O)N(C)CC(C)C)c2n1-c1ccccc1S[C@H](c1cccnc1)C2 12470455 ARDXSNOSMWWVOL-QHCPKHFHSA-N 433.577 4.658 0 50 IJAA O=C(N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1ccc2ncccc2c1 169753459 XSGMEPCHQPPFQD-HXUWFJFHSA-N 431.927 4.677 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@H](c1ccc(OC)cc1)C[C@H]2C(F)(F)F 244673701 HUAPZXHZEINKAL-MNEFBYGVSA-N 436.478 4.957 0 50 IJAA COc1ccc(/C=C/CN2CCC[C@@H](c3nc(SC[C@H]4CCCO4)ncc3C)C2)cc1 252448884 LCJKIRWXYIGIAU-KUONEPGYSA-N 439.625 4.958 0 50 IJAA COCCn1ccc2c(C(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cccc21 252499652 SDMDFPGEPLGZDE-XMMPIXPASA-N 438.531 4.878 0 50 IJAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NCc3ccc4c(c3)OCO4)CC2)c1 299793175 JXNCHJYSLXKERD-UHFFFAOYSA-N 435.568 4.693 0 50 IJAA C[C@H](OC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(=O)Nc1c(F)cccc1F 2325729656 PIQPFQDEYYEVNG-PLWJUESGSA-N 442.393 4.875 0 50 IJAA COc1ccc(N2C(=O)CCS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 8597534 NTVTZBODSPKUIH-VWLOTQADSA-N 448.519 4.704 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@@H](C)CCCC(C)(C)O)c1 12057864 SLVJDNWTZJPTBI-IBGZPJMESA-N 446.632 4.541 0 50 IJAA Cc1c(C(=O)NCCc2cccs2)sc2ncnc(N[C@@H](C)c3nccs3)c12 14955416 PHNNWDFSSASZIR-LBPRGKRZSA-N 429.596 4.663 0 50 IJAA CC(=O)NCCC1CCN(Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1 14976783 XPXXXXOUXIPBAD-UHFFFAOYSA-N 434.559 4.725 0 50 IJAA O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 19868629 UJDXCNHRTOVTLY-UHFFFAOYSA-N 440.499 4.545 0 50 IJAA COc1ccc([C@@H]2CC(c3ccsc3)=NN2C(=O)c2cccs2)c(OC)c1OC 170618985 ANRPAYYIRNBZLQ-INIZCTEOSA-N 428.535 4.827 0 50 IJAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCCC[C@H]1c1nc2ccccc2[nH]1 253413540 VBGJIUSOTGNPAO-NRFANRHFSA-N 445.519 4.673 0 50 IJAA biogenic CC1=CC(C)(C)N(C(=O)CN2CCC(Cc3ccccc3)CC2)c2cc3c(cc21)OCO3 334160826 NAHQAFKXLMWFPS-UHFFFAOYSA-N 432.564 4.899 0 50 IJAA COc1ccccc1Oc1ccc(NC(=O)CCc2nc(-c3ccccc3F)no2)cn1 952991203 ZRGYFKRSTOMDJJ-UHFFFAOYSA-N 434.427 4.643 0 50 IJAA COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)c1 635870 XDEVMUFJFXTOJO-RPWUZVMVSA-N 426.451 4.639 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1cccc(C(F)(F)F)c1 1143729 LPPKRGYWCGXDBT-UHFFFAOYSA-N 448.466 4.777 0 50 IJAA COc1cc(C[C@@]2(CCC(=O)N[C@@H](C)c3cccc4ccccc34)CCC(=O)N2)ccc1F 11974257 FRCWBTBVCXOJNK-XRHLQHRESA-N 448.538 4.836 0 50 IJAA CC(=O)Nc1cc(CNCc2ccc3c(c2)Cc2ccccc2-3)cc(C(=O)N2CCCC2)c1 12078535 IJNTVDGICOZXER-UHFFFAOYSA-N 439.559 4.742 0 50 IJAA CC[C@H](NC(=O)CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)C12CC3CC(CC(C3)C1)C2 12185982 XPBQKOYXKADBKL-NNHDSNDOSA-N 440.603 4.908 0 50 IJAA CC[C@H](C)OC(=O)c1c(NC(=O)c2cc(-c3cnn(C)c3C)no2)sc2c1CCCC2 13641875 MSTRBIKSJCIRIV-LBPRGKRZSA-N 442.541 4.531 0 50 IJAA COc1ccc(NC(=O)[C@H](NC(=O)c2ccc(C)cc2)C23CC4CC(CC(C4)C2)C3)cc1 15724512 RJEMCOOCFRSODG-IWJYVYHMSA-N 432.564 4.957 0 50 IJAA C[C@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)c4csc5ccccc45)c(=O)c23)C1 17095567 ORGZJJTYHBRPEZ-JTQLQIEISA-N 427.576 4.844 0 50 IJAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](NC2CCN(Cc3ccccn3)CC2)C1 19218433 RPAFOBCIEZOKOW-DEOSSOPVSA-N 433.575 4.674 0 50 IJAA CN(C)c1nc(Cl)c(CN2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)s1 20325926 ZMPFNCYETVLFLX-CYBMUJFWSA-N 431.911 4.976 0 50 IJAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2C)cc1 238901816 MXDJBYWEIIEIQR-ZLNRFVROSA-N 448.906 4.708 0 50 IJAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC(C)C)cc5)no4)cc3CO2)cc1 263618369 SPXWWACPQOHROS-JOCHJYFZSA-N 432.480 4.667 0 50 IJAA Cc1ccc(-c2noc(CCCN3C[C@@H](CCN4CCCC4=O)c4ccccc43)n2)cc1F 751486428 VSTIQDPNMFYTGA-HXUWFJFHSA-N 448.542 4.733 0 50 IJAA CC(C)(C)OC(=O)N1C[C@H](CN=c2ccc(C(F)(F)C(F)(F)F)c[nH]2)[C@@H]2CCCC[C@@H]21 1875352015 QEKNQPDMYFYNJT-BPUTZDHNSA-N 449.464 4.995 0 50 IJAA CC(C)(C)Nc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1 718804 ICYBSDNSHIZPAH-UHFFFAOYSA-N 441.788 4.935 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1 1084859 BPYWEFAOMGHYPY-HXOBKFHXSA-N 435.549 4.786 0 50 IJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c1 1181260 NQYLZOYCNVHLLV-UHFFFAOYSA-N 447.516 4.947 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1C 1214874 LZCNYQJMAJRUAV-HXUWFJFHSA-N 436.577 4.761 0 50 IJAA Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)c1 2852296 SCLVVXYFVVTFQZ-UHFFFAOYSA-N 438.549 4.739 0 50 IJAA COc1ccc(C(=O)Nc2ccnn2C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)cc1 12314169 CXNWEWDRUAJYFD-SFHVURJKSA-N 436.556 4.876 0 50 IJAA COc1ccc(CC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 13009774 MWWQPMHDNQNMMO-UHFFFAOYSA-N 442.523 4.521 0 50 IJAA Cn1cc(CN2CCC(CN3CCCC3=O)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 15074578 ZXRNDXZVZSRULY-UHFFFAOYSA-N 434.628 4.969 0 50 IJAA CC[C@H](Oc1ccc(Br)cc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1 16400426 AYAPNHVFEZFFKR-QMMMGPOBSA-N 444.660 4.769 0 50 IJAA COc1cc(CN(C)C[C@H]2CCCN(CCc3ccccc3F)C2)cc(Cl)c1OC 55099211 WNEILMVLUGZDDP-GOSISDBHSA-N 434.983 4.883 0 50 IJAA CN(Cc1ccccc1)Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)c(=O)[nH]1 64084116 MPCVQVLLKVNRKY-UHFFFAOYSA-N 435.527 4.507 0 50 IJAA COc1cc2cc(CN3CC[C@@H](N(C)C)C3)c(-c3cccc(Cl)c3)nc2cc1OC 72477126 IQYALHHXRZZIHN-HXUWFJFHSA-N 425.960 4.708 0 50 IJAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)N(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 170609669 KFFSCMFDNHWOML-PZJWPPBQSA-N 445.350 4.918 0 50 IJAA Cc1nc(CCC(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(C)C)oc1-c1ccccc1 253393349 YJVNBDHARIUFLN-LJQANCHMSA-N 441.572 4.734 0 50 IJAA O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC[C@@H](C2CC2)C1 481072266 GROYHFHQSKCQGO-CQSZACIVSA-N 432.471 4.887 0 50 IJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc4c(c3)OCO4)C2=C1O 888089889 NJILEHJPYVRBED-QHCPKHFHSA-N 443.503 4.876 0 50 IJAA Cc1cc(=O)nc(-c2ccc(NC(=O)C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)cc2)[nH]1 920767457 QWRGKPMNIZYYOX-XMMPIXPASA-N 449.514 4.691 0 50 IJAA COc1ccc(-c2nc(C)c(C(=O)Nc3cccc(OCCn4ccnc4)c3)s2)cc1 2325707858 MAWYPJLRHBAVBX-UHFFFAOYSA-N 434.521 4.655 0 50 IJAA CC(CC(=O)N1Cc2cc(F)ccc2C[C@H]1C)CC(=O)N1Cc2cc(F)ccc2C[C@H]1C 2325747739 CVQNDRDNVNBCKF-QZTJIDSGSA-N 440.534 4.628 0 50 IJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)NC(=S)N1 729199 YMSBHOSRUDSSKF-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Br)s1 1157315 TXVWWQSIYGTOSO-NRFANRHFSA-N 442.334 4.518 0 50 IJAA COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1I 1172648 AHJMRPDUQFAHOF-GDNBJRDFSA-N 437.258 4.541 0 50 IJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1 1200100 BJCSQLGXBMSTPE-NRFANRHFSA-N 435.501 4.732 0 50 IJAA O=C(C[C@@H](Nc1ccccc1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1 2821611 XUEJLVAMACFDKR-GOSISDBHSA-N 427.909 4.881 0 50 IJAA aggregator O=C(CC[C@@H]1CCCN(Cc2c(F)ccc(F)c2F)C1)NCc1ccc(F)c(F)c1 12298670 XDWLPSUJAYNYMH-AWEZNQCLSA-N 426.429 4.691 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSC3CCCCC3)cc2)cc1 16310495 LWIKAIZARUVOEL-UHFFFAOYSA-N 432.611 4.592 0 50 IJAA Cc1cc(NC(=O)[C@H]2CC(c3ccc(F)cc3)=NO2)nn1Cc1c(Cl)cccc1Cl 20602133 SZBOPBPHRQNFTF-LJQANCHMSA-N 447.297 4.817 0 50 IJAA COc1ccc(-c2ncc(CN[C@@H]3CCCc4c3cnn4-c3ccccc3F)cn2)cc1 55134177 DXFRZCJPZMJSTF-JOCHJYFZSA-N 429.499 4.644 0 50 IJAA Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4cccc(C)c4C)CC3)n2)cc1 64800281 RQROZOXNBFRKEM-UHFFFAOYSA-N 430.556 4.808 0 50 IJAA CCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 245227673 SHYRRKJDDPPDAL-QXWBOSQLSA-N 435.998 4.779 0 50 IJAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C=CN(S(C)(=O)=O)C=C[C@H]12 254876073 PERYMQRKZWVYHA-ZEZQGNGESA-N 431.557 4.741 0 50 IJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(C)c3)C2)cc1OC 408525672 QBLOIVSGGLWYHS-QFIPXVFZSA-N 436.533 4.552 0 50 IJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CC=C(c5ccccc5Cl)CC4)c3)cc21 475228655 DOGCUMNTNJEORY-UHFFFAOYSA-N 444.922 4.924 0 50 IJAA CCn1ccc(Cc2nc(Cc3ccc(OC)c(F)c3)nn2-c2ccc(C(C)C)cc2)n1 1875348898 GQLYOQRNYSHSLB-UHFFFAOYSA-N 433.531 4.936 0 50 IJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)Nc2cccc(C(C)=O)c2)CC1 11999679 XABHDZSNHNJRHM-UHFFFAOYSA-N 442.943 4.963 0 50 IJAA Cc1cc(C)n(CCCN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)n1 12447886 PHFDLQQYGAIFDY-XMMPIXPASA-N 433.556 4.571 0 50 IJAA COc1ccc(-n2cc(CNCc3nc(C)cc(C)n3)c(-c3ccccc3Cl)n2)cc1 55370598 GFUXXKCQWXSHHT-UHFFFAOYSA-N 433.943 4.898 0 50 IJAA O=C(NCC1CCOCC1)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 169772710 ZCTUGNZMYNHNNM-DEOSSOPVSA-N 438.612 4.804 0 50 IJAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](C(N)=O)c2ccc(F)cc2)c(C(C)C)c1 1463472524 MVDMEKYXYLBOSS-NRFANRHFSA-N 434.577 4.701 0 50 IJAA O=C(Nc1cnc(Cc2ccc(F)cc2)nc1)c1cc2ccccc2nc1N1CCCC1 1875256342 FXZKTIYJQAOTMI-UHFFFAOYSA-N 427.483 4.607 0 50 IJAA Cc1nn(C[C@H](O)CN2c3ccccc3Sc3ccccc32)c(C)c1Br 706992 GPGOSCYGHUNOLB-OAHLLOKOSA-N 430.371 4.926 0 50 IJAA Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)Cc1cc(F)cc(F)c1 11880339 SQKOBBWZVFYWDM-UHFFFAOYSA-N 439.462 4.526 0 50 IJAA CCc1ccc2nc(C)cc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)Nc3ccccc3)c2c1 12162651 ZYTDXPGOQYJZJH-HSZRJFAPSA-N 427.548 4.987 0 50 IJAA O=C(/C=C/c1ccc(F)cc1)NC[C@@H]1CCC2(CCN(CCCc3ccccc3)CC2)O1 12281921 AUXLPJOTFUKTLH-DFPJYHPSSA-N 436.571 4.602 0 50 IJAA CC(C)OC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CC[C@H](c1ccccc1)C2 17096568 RRXJUBNDYICMQQ-INIZCTEOSA-N 429.538 4.779 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[C@@H](C)CC(=O)O)c2C(=O)NC2CC2)C1 17099172 BCSRAGDDMONZKN-ZIAGYGMSSA-N 434.602 4.621 0 50 IJAA COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138475686 ICYDCUUFBAPBHR-DFEHZGFQSA-N 427.522 4.504 0 50 IJAA COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)N[C@H]1c1csc(C2CC2)n1 170623366 WIYGKMMCCPKNDO-INIZCTEOSA-N 448.342 4.501 0 50 IJAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225541209 QUPWQYGTSNDMMJ-UHFFFAOYSA-N 433.788 4.775 0 50 IJAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230004572 VVVMRLYSMZETSR-YTFSRNRJSA-N 448.906 4.790 0 50 IJAA O=C1c2ccccc2C(=O)N1C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626766 KMLCWFDYWHAPNF-HNNXBMFYSA-N 439.298 4.758 0 50 IJAA Cc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 659072 ZQUZGIJTDOLLDG-SJORKVTESA-N 427.522 4.894 0 50 IJAA CCOC(=O)c1ccc(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1 941305 OSNYVDOFQXBBOT-UHFFFAOYSA-N 439.682 4.606 0 50 IJAA COC(=O)c1sc(NC(=O)CC(c2ccccc2)c2ccccc2)c(C(=O)OC)c1C 1111804 ZJHAUACUZFHBFQ-UHFFFAOYSA-N 437.517 4.790 0 50 IJAA Cc1ccc(S(=O)(=O)NC[C@@H](Nc2ccc(Br)cc2)c2ccccc2)cc1 1142281 KSWSJUCWKSJMKX-OAQYLSRUSA-N 445.382 4.889 0 50 IJAA O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccc(-c2ccccc2)cc1 1147911 NMNUYIHQOJLZSF-HXUWFJFHSA-N 433.891 4.786 0 50 IJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Cl)c2)cc1 2983655 OMCPIGVQKNNYRZ-UHFFFAOYSA-N 434.945 4.822 0 50 IJAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl 13482455 HZWBYAUOMMQLIR-INIZCTEOSA-N 430.788 4.716 0 50 IJAA CCN(Cc1ccccc1)c1nc(CNC(=O)Cc2cccc(OC)c2)nc2ccccc12 14965926 ADSBOOQJGPRQLT-UHFFFAOYSA-N 440.547 4.524 0 50 IJAA CCOc1cc(CNC[C@H]2C[C@@](C)(CO)N(CC)[C@H]2c2ccc(Cl)cc2)ccc1OC 20448914 QBMBIZZHRXAJPI-YNJKOYDBSA-N 447.019 4.671 0 50 IJAA Cc1cc(=O)c(C(=O)N2CCc3ccccc3C2)c(CC2CCCC2)n1Cc1cccnc1 299758429 MZCFGNODLXKPOY-UHFFFAOYSA-N 441.575 4.531 0 50 IJAA Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N[C@@H](C)c2nnc3ccccn23)c1 302819037 UUCMSLBKVPGSBO-KRWDZBQOSA-N 440.482 4.521 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H]([C@H]4CCOC4)C3)c12 441566532 DRFZKONYEBQFIN-CVEARBPZSA-N 445.441 4.716 0 50 IJAA Clc1cc(I)ccc1CN1CCc2nc[nH]c2[C@H]1c1ccccc1 1308094710 NOYNPEOMKHFQPW-LJQANCHMSA-N 449.723 4.815 0 50 IJAA Nc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)nn1 1772768843 RGYMFGHHIDRCBN-UHFFFAOYSA-N 442.441 4.890 0 50 IJAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)cc2)CC1 1775976146 KGSCROIOAHVKNJ-NHCUHLMSSA-N 432.973 4.503 0 50 IJAA Cc1cccc(C(=O)N[C@H]2C[C@@](CNC(=O)c3cc(C(C)C)oc3C)(c3ccccc3)C2)n1 1875326201 LWSUGVYVKZUZRX-ZSQTZEJBSA-N 445.563 4.675 0 50 IJAA O=C(NCCc1nc2ccc(Cl)cc2[nH]1)c1cc(-c2ccc(Br)cc2)no1 1875353555 XQOJHFKBLJSNEQ-UHFFFAOYSA-N 445.704 4.606 0 50 IJAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 1446567 LHPOLZTWYZXESR-INIZCTEOSA-N 430.788 4.716 0 50 IJAA COc1ccccc1OCc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1 2884119 OCKPUFGMEVIWHU-UHFFFAOYSA-N 431.517 4.830 0 50 IJAA Cc1cccc(C(=O)NC(NC(=O)c2cccc(C)c2)c2ccc(Br)cc2)c1 2952901 ZMVHZOZHWJLBEG-UHFFFAOYSA-N 437.337 4.925 0 50 IJAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 2983749 ACEZBSCVQIUZKJ-UYRXBGFRSA-N 433.847 4.912 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1 2987797 UNUWBXRNIVLWCX-UHFFFAOYSA-N 438.402 4.898 0 50 IJAA Cc1ccc(SCC(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)cc1 10058922 HSNKGZVTNQQSDM-UHFFFAOYSA-N 445.588 4.688 0 50 IJAA O=C(CCC1CCN(C/C=C/c2ccc(F)cc2)CC1)N1CCN(c2ccccc2)CC1 12308598 SZYACYKNAANCSI-SNAWJCMRSA-N 435.587 4.680 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cccc4cccnc34)C2)c(OC)c1 12596095 YKDNCLGCGCSJIF-FQEVSTJZSA-N 447.579 4.561 0 50 IJAA Cc1ncc(Cc2ccccc2)c(C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1 14993786 WEJBNESTHRHEAY-SAPNQHFASA-N 433.577 4.556 0 50 IJAA COCCCn1c(-c2c(C)oc3ccccc23)csc1=NS(=O)(=O)c1ccccc1 238923658 PFFZZBKMIUJENM-UHFFFAOYSA-N 442.562 4.597 0 50 IJAA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)c(OC)c1 253397401 BKSWLELRMKJRTE-IBGZPJMESA-N 428.440 4.918 0 50 IJAA biogenic CCCCCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(C)cc2)c1 334157040 NOUUOAPOBMUTGV-UHFFFAOYSA-O 436.561 4.838 0 50 IJAA C[C@H](CCC(=O)NC1CC1)[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@]12C 334161601 DYVCWIDNNCVUOG-AYVBHXIZSA-N 431.661 4.672 0 50 IJAA Cc1ccccc1C1(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CCOCC1 431754506 ZDTSLNOVYZMYFI-UHFFFAOYSA-N 445.441 4.542 0 50 IJAA COc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cc1OC 865987 WMWNRYMLTKMMOT-LPHOPBHVSA-N 446.429 4.813 0 50 IJAA CCOC(=O)c1sc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)c(C(=O)OCC)c1C 1009448 KWZQKZOPUGFUBB-GWCFXTLKSA-N 448.368 4.940 0 50 IJAA CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 2464255 UNTCRCIVOGPFDR-UHFFFAOYSA-N 441.347 4.989 0 50 IJAA CCc1ncc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cn1 11879008 VDGVLQCINIQFSN-UHFFFAOYSA-N 434.515 4.821 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H]2C[C@@H]4C=C[C@H]2C4)O3)c1 12278457 MYLJUBLRJCDZAO-ITIOGAGCSA-N 439.939 4.656 0 50 IJAA COc1ccccc1C(=O)N(Cc1cccnc1)CC1CCN(Cc2ccccc2C)CC1 12308149 GXSZWUIPLUQSLL-UHFFFAOYSA-N 443.591 4.953 0 50 IJAA Cc1cccc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)n1 12446536 XLSSTYOVTRVCQO-HXUWFJFHSA-N 425.536 4.784 0 50 IJAA O=C([C@@H]1CC(Cc2cccc3ccccc23)=NO1)N1CCC([C@H](O)c2cccs2)CC1 14886552 YJNNLLBIRJJSGX-UPVQGACJSA-N 434.561 4.561 0 50 IJAA O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 16426383 QLYUDPKXLAOHNA-UHFFFAOYSA-N 434.561 4.582 0 50 IJAA CN(Cc1nc2ccc(F)cc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1 19740474 VOGITWBUJWHPCG-UHFFFAOYSA-N 427.483 4.897 0 50 IJAA CC/C1=C\C(=O)O[C@H]2C[C@@H](CC[C@@H](CC)/C=C/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 43328797 ZLTLNJYKYSXTHS-LCNRZSGASA-N 449.613 4.640 0 50 IJAA in-vitro CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 55554161 GYWGECROPBIUIS-UHFFFAOYSA-N 442.604 4.541 0 50 IJAA O=C1C[C@H](N(C(=O)c2ccco2)c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1 101139506 AKCCITROBHTZLQ-KRWDZBQOSA-N 429.259 4.565 0 50 IJAA Cc1ccc(CNC(=O)C2CCN(C(=O)NC3CCC(c4ccccc4)CC3)CC2)cc1 475976372 LRSHHIKFZFNUDX-UHFFFAOYSA-N 433.596 4.759 0 50 IJAA O=C([C@H]1CSC(c2ccccc2O)=N1)N1CCCN(Cc2ccccc2)c2ccccc21 1875354543 ICPYDLASGKHQBF-OAQYLSRUSA-N 443.572 4.698 0 50 IJAA O=C(N[C@H]1CCCC[C@@H]1n1cccn1)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 2325739208 NQGLXZXLBFKARF-FPOVZHCZSA-N 427.508 4.877 0 50 IJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1-c1ccccc1CC2 2884617 SMQJTISTUPKGHD-UHFFFAOYSA-N 436.558 4.817 0 50 IJAA CC(C)COc1ccc(-c2nc3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3n2)cc1 2987914 UYXNDVYEBWAYKC-NVMNQCDNSA-N 446.359 4.707 0 50 IJAA CCOC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3014171 BDHAXSOEEVHTBV-VIFPVBQESA-N 439.579 4.722 0 50 IJAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@H]1CC(c2c(F)cccc2Cl)=NO1 8442711 JCJPHKVFTVRRCB-MNHKFAADSA-N 442.922 4.733 0 50 IJAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(F)cc1 8983530 WWROMRBZPNXRIQ-UHFFFAOYSA-N 426.860 4.809 0 50 IJAA CCSc1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3F)s2)n1 9431806 JCLYSLAZMDMTQC-UHFFFAOYSA-N 441.966 4.777 0 50 IJAA CC(C)CN1CCC(c2nnc(SCCc3ccccc3)n2C[C@H]2CCCO2)CC1 12040674 DRHNKICZVBMJLI-JOCHJYFZSA-N 428.646 4.627 0 50 IJAA O=C(c1cnsn1)N1CCC(n2c(-c3cccc4ccccc34)nc3cccnc32)CC1 12241840 CDQICAJFWWLBCS-UHFFFAOYSA-N 440.532 4.580 0 50 IJAA O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)N3CCC[C@@]123 12300700 IBEYYCYKOPPJDZ-MPYJOUPCSA-N 439.559 4.599 0 50 IJAA O=C(NC[C@@H]1Cc2c(F)ccc(-c3ncccn3)c2O1)C(c1ccccc1)c1ccccc1 12572071 IZRGORYBGYYOPO-FQEVSTJZSA-N 439.490 4.535 0 50 IJAA COc1ccc(NC(=O)CSc2nc(O)cc(CSc3ccc(C)cc3)n2)cc1 18116170 OMWUVJYHYNPOCN-UHFFFAOYSA-N 427.551 4.522 0 50 IJAA CCN(Cc1nc2ccccc2nc1C)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 55199645 MNKAXBDKYIIBOI-HSZRJFAPSA-N 432.612 4.723 0 50 IJAA O=C(O)Cc1csc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)n1 950756096 MXICUZXWBWVTLU-UHFFFAOYSA-N 448.544 4.899 0 50 IJAA Cc1nc(-c2ccc([C@H](C)NC(=O)N=c3cc(C)n(Cc4ccccc4)[nH]3)cc2)cs1 1875336465 FPCJMWILEXIVKX-KRWDZBQOSA-N 431.565 4.976 0 50 IJAA CN1C(=O)C[C@@H](C(=O)N2Cc3ccccc3C3(CC3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 1875347749 XAAPHCPJXSRRID-IERDGZPVSA-N 429.347 4.587 0 50 IJAA C[C@@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@H](O)c1c(F)cccc1F 2325747314 GLQFWPCVYLRULN-QAHWVJDISA-N 428.410 4.543 0 50 IJAA O=C(O)[C@H]1CS[C@@H](c2ccncc2)N1C(=O)c1csc(-c2ccc(Cl)cc2)c1 2325823217 KLJGOFONSNYJKI-APWZRJJASA-N 430.938 4.805 0 50 IJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2C(N)=O)C1 995634 YPRUJQAKQPGJSV-WGPYJDKQSA-N 440.565 4.769 0 50 IJAA CSc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 1115839 HTKQSOGLYDRYSB-UHFFFAOYSA-N 444.553 4.690 0 50 IJAA Cc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 1193809 TZFUXERZCPFPRM-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CCCCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 2827564 SUDPACWWKQWPNP-UHFFFAOYSA-N 447.944 4.634 0 50 IJAA COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1C 2881521 JVYJJXMRYRNBNK-UHFFFAOYSA-N 448.544 4.906 0 50 IJAA Cc1ccc([C@H](NC(=O)c2sc3ncnc(NC4CC4)c3c2C)c2ccncc2)cc1 12209495 CVGDLWLDXCZWSB-FQEVSTJZSA-N 429.549 4.797 0 50 IJAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)CC3CCCC3)C2)cc1)Cc1nccs1 14880746 HTAWMWDEORACLJ-QFIPXVFZSA-N 441.641 4.973 0 50 IJAA COc1cccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4OC)Oc4ccccc4[C@H]3C2)c1 248181826 DTWIAOWCRRLBAN-RLWLMLJZSA-N 446.503 4.963 0 50 IJAA Cc1nc(-c2ccccc2)sc1C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 302634102 FZCGMWQCCREVFK-FQEVSTJZSA-N 433.577 4.837 0 50 IJAA COC(=O)c1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1 409413364 BKHARDQNIFLFAR-JOCHJYFZSA-N 443.503 4.859 0 50 IJAA CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 1134226 MMKLTGNXWIYHSM-UHFFFAOYSA-N 440.750 4.578 0 50 IJAA COC(=O)c1c(N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 2666992 VVUHGIQMPCZDHE-INIZCTEOSA-N 441.808 4.684 0 50 IJAA Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl 2804972 NVOSULMBOZSEGM-UHFFFAOYSA-N 428.316 4.795 0 50 IJAA CC[C@H](C)c1ccccc1NC(=S)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC 2859193 JIYFLJVTXHZNHE-LBPRGKRZSA-N 433.599 4.867 0 50 IJAA C[C@H](Cc1cccs1)NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 11878184 YPPIKMVDMVDDQQ-OAHLLOKOSA-N 429.973 4.935 0 50 IJAA O=C(c1ccc(Cl)cc1)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F 16182860 PTWLNTQYHPNWIS-MRXNPFEDSA-N 447.638 4.604 0 50 IJAA O=S(=O)(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccc(Oc2ccccc2)cc1 16447657 GZIMQBFMZGXZOH-UHFFFAOYSA-N 442.500 4.989 0 50 IJAA CC(C)CCN1CC[C@@H](N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)CCC1=O 59322802 YSAUPWXIHXWENX-AHKZPQOWSA-N 425.661 4.792 0 50 IJAA O=S(=O)(Nc1noc(-c2ccccc2Cl)n1)c1ccc(Cl)cc1Br 225391727 QEQZGRQPOGNKMC-UHFFFAOYSA-N 449.113 4.607 0 50 IJAA COc1cccc(C2=NN(C(=O)c3ccccc3F)[C@H](c3ccc4nccnc4c3)C2)c1 225783349 KHYCBQLUNPAWMG-DEOSSOPVSA-N 426.451 4.769 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 245226390 UUHHEGJABMVQJV-MGBSGCIJSA-N 445.924 4.625 0 50 IJAA COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253614183 HAKHLVOKNOTMNL-NZKGGTFYSA-N 432.557 4.515 0 50 IJAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(C)c3)C2)cc1OC 408525671 QBLOIVSGGLWYHS-JOCHJYFZSA-N 436.533 4.552 0 50 IJAA COc1cccc(C(C)(C)CNC(=O)c2ccccc2SCc2occc2C(=O)O)c1 439798378 CZDYWIXLSWDEGG-UHFFFAOYSA-N 439.533 4.986 0 50 IJAA Cc1ccc(COc2ccc(C[C@@H](C)NC(=O)N(C)Cc3nncn3C(C)C)cc2)cc1 488609538 MNDXOWZDJCOLSR-HXUWFJFHSA-N 435.572 4.519 0 50 IJAA C[C@@H](NC(=O)c1cnc(-c2ccc3c(c2)CCO3)s1)c1nc(-c2cccnc2)cs1 2325748275 YYZYWPWKMPNUGG-CYBMUJFWSA-N 434.546 4.755 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 862873 JTSUMCYVSWHDKW-UHFFFAOYSA-N 444.344 4.535 0 50 IJAA Cc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1C 1051846 HUJIXMWIKXGQLR-KRWDZBQOSA-N 437.348 4.614 0 50 IJAA CCc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1 1072128 OGNNSEXWXAUCJW-CQSZACIVSA-N 435.749 4.965 0 50 IJAA O=C1OC(c2ccco2)=N/C1=C/c1ccccc1OC(=O)c1ccc(Br)cc1 1098429 XUKIRRRHZIGMNA-FOWTUZBSSA-N 438.233 4.606 0 50 IJAA O=C(OCc1ccccc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1 1114423 XRYXCPYRFQKMTN-AQTBWJFISA-N 426.266 4.556 0 50 IJAA Clc1ccc(-c2cc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)n[nH]2)cc1Cl 2802510 OHHMOVLCKUZWPK-UHFFFAOYSA-N 447.289 4.827 0 50 IJAA CCCOc1ccc(C(=O)Nc2ccc(C(=O)NC[C@H]3OCCc4ccccc43)cc2)cc1 2841501 CXZBFKAETWCWNG-RUZDIDTESA-N 444.531 4.772 0 50 IJAA CSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2coc4c2C(=O)CCC4)O3)cc1 12023742 OUHAIQSPSUHDFR-GOSISDBHSA-N 433.529 4.921 0 50 IJAA COc1ccc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)cc1 12049262 WUHJFXUBGRCYOE-NDEPHWFRSA-N 434.624 4.556 0 50 IJAA Cc1noc(C)c1CC(=O)N1CCC(n2c(COc3ccccc3)nc3ccccc32)CC1 12161664 JERFTOWMXDVEJA-UHFFFAOYSA-N 444.535 4.626 0 50 IJAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(C(C)=O)s2)C1 12298656 NTABRVYRTJHUDO-QFIPXVFZSA-N 433.957 4.632 0 50 IJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2cnn(C(C)C)c2)CC1 12306457 BCZFQOGUGRXXFE-UHFFFAOYSA-N 445.611 4.722 0 50 IJAA COc1ccc(-c2nc(CN(C)Cc3ccc(-n4cccn4)cc3)c(C)o2)c(OC)c1C 12440295 AEIIIMFQKQCWHT-UHFFFAOYSA-N 432.524 4.793 0 50 IJAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(Cc1cccs1)CC2 14995152 GJIDUGYLPVRXBE-FTJBHMTQSA-N 446.616 4.711 0 50 IJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(-n4ccnc4)c(Cl)c3)sc21 20617045 PRIKZGRELYHHCN-UHFFFAOYSA-N 425.823 4.745 0 50 IJAA Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 20906207 IZWRIANJILIWJU-HSZRJFAPSA-N 430.040 4.521 0 50 IJAA COc1cccc(N2C(=O)N=C(O)[C@](CCc3ccccn3)(Cc3ccccc3F)C2=O)c1 22525210 AIKLOIHBMRGLJZ-VWLOTQADSA-N 447.466 4.514 0 50 IJAA O=C(CC1(n2cccc2)CCOCC1)Nc1nc2ccc(OC(F)(F)F)cc2s1 263587041 BISBMIZZASYVJV-UHFFFAOYSA-N 425.432 4.531 0 50 IJAA COc1ccc(Br)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 1171318 CCCWHAHIADTNNI-UHFFFAOYSA-N 446.366 4.849 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC 1253029 DTARUEQYNIVDEO-UHFFFAOYSA-N 433.942 4.608 0 50 IJAA COc1cccc(-n2c(=O)c3c(n4c(S)nnc24)-c2ccccc2CC32CCCCC2)c1 2296996 HNRDJSPVGLZYHK-UHFFFAOYSA-N 444.560 4.603 0 50 IJAA Cn1nc(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)cc1C(F)(F)F 2787614 TYIPIQMJLYUYQC-SNVBAGLBSA-N 434.491 4.909 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cc(C)ccc2C)cc1 2979764 MWWJBFTXFYHRKM-UHFFFAOYSA-N 430.614 4.604 0 50 IJAA COCc1ccc(CN2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)o1 11706695 ITKTVANWGYWGOQ-UHFFFAOYSA-N 446.975 4.795 0 50 IJAA O=C1CC[C@](CCC(=O)N2CC[C@H](c3ccccc3F)C2)(Cc2cccc3ccccc23)N1 12203163 XNGUNWIYFVBWTP-DWACAAAGSA-N 444.550 4.967 0 50 IJAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(c2ccccc2)CC1 17096238 UCYURTNMSMEMHM-UHFFFAOYSA-N 428.923 4.913 0 50 IJAA O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C(c1ccccc1)c1ccccc1 101903476 NEYYNMLFMBFZSA-KCXKOMAXSA-N 449.506 4.736 0 50 IJAA CCOC(=O)[C@@H]1C[C@@]2(CC[C@@H]3[C@@H]4CC=C5C=C(OC)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 253499505 ISJDXRXJTVVHGY-WVPNVVJHSA-N 428.569 4.954 0 50 IJAA biogenic C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257357537 ORXKASWXOVPKDV-NRATXJFLSA-N 430.629 4.685 0 50 IJAA Cc1cc(NC(=O)C(=O)NCC(c2ccccc2)c2ccccc2)ccc1Br 408707718 CUQCOGSIETTWDC-UHFFFAOYSA-N 437.337 4.644 0 50 IJAA CN(C(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cn(C)c2ccccc12)c1ccccc1 1456391763 PWJCYQRIRRGGCQ-VWLOTQADSA-N 439.559 4.501 0 50 IJAA Cc1cc(-c2nnc(N(C)[C@@H]3[C@H]4CCC[C@H]43)n2C[C@@H](C)CN2CCCC2)c2ccccc2n1 1875335219 WZYYDNSELPJNSB-QWUVBGQNSA-N 444.627 4.768 0 50 IJAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCCCCC1 882498 RHMJEYPPCOXKLU-UHFFFAOYSA-N 441.380 4.591 0 50 IJAA CCOc1ccc(NC(=O)C(Cc2ccccc2)C(=O)Nc2ccc(OCC)cc2)cc1 1129287 RBOMRNUBQJJYQB-UHFFFAOYSA-N 432.520 4.920 0 50 IJAA Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)c(C)c1 9431053 CLBRMAAEXQKLAW-UHFFFAOYSA-N 432.545 4.849 0 50 IJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)[C@@H]2CC23CCCC3)CC1 11768135 FRZNWNXPJMFRDD-QFIPXVFZSA-N 434.584 4.588 0 50 IJAA O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 11879327 QSOLYSMDCCZTHY-SFHVURJKSA-N 428.488 4.794 0 50 IJAA C[C@H]1CN(Cc2ccc(C(=O)Nc3ncc(Cc4ccccc4F)s3)cc2)C[C@@H](C)O1 16425744 FMODCWMNFKOSDH-CALCHBBNSA-N 439.556 4.735 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 17097495 BVLDMWWKEPGACU-HOTGVXAUSA-N 431.485 4.727 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c(F)c1 2325820478 ZADPLUZDTZRSIW-UHFFFAOYSA-N 445.343 4.535 0 50 IJAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)c1 686606 CUDMFHSURRWDKO-SFHVURJKSA-N 438.597 4.795 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@@H](CC)C2 1160209 DOPYXECCSWZJCT-CYBMUJFWSA-N 447.553 4.718 0 50 IJAA S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCOCC1 1192065 VGXHJWRCIPAFTC-UHFFFAOYSA-N 426.545 4.993 0 50 IJAA CC(C)c1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1219155 ITKAOZYJCAAAEN-UHFFFAOYSA-N 448.894 4.887 0 50 IJAA COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3ccccc3c2=O)cc1 2263038 VUMMDPRHDFJYFI-UHFFFAOYSA-N 445.544 4.742 0 50 IJAA C[C@H](NC(=O)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1)c1ccccc1 8599897 HWXLAYNHZQTUMS-HNNXBMFYSA-N 428.458 4.742 0 50 IJAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc(O)c2)cc1 9289258 QIPLPDPCAJVZAO-HSZRJFAPSA-N 426.476 4.678 0 50 IJAA CN(C)C(=O)c1ccc(N2CCC(NCC[C@@H](c3ccc(F)cc3)c3ccco3)CC2)cc1 12152698 QJRSUDDVJPUSPQ-VWLOTQADSA-N 449.570 4.901 0 50 IJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(COC)s2)CC1 12191956 AOWJSCLFTSDQNT-UHFFFAOYSA-N 435.973 4.576 0 50 IJAA Cc1ncc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)s1 12301178 UGLXKZXQNSBRGE-GOSISDBHSA-N 431.565 4.846 0 50 IJAA CC(C)Cn1c(CNC(=O)c2cccc(F)c2)nnc1SCc1ccccc1Cl 14960246 OZFFRXGXGGVCLG-UHFFFAOYSA-N 432.952 4.949 0 50 IJAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)Cc1ccc(F)cc1 14973213 RGKMOBZODUCOLT-UHFFFAOYSA-N 435.474 4.944 0 50 IJAA CS(=O)(=O)N1C=C[C@@H]2[C@@H](C=C1)[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21 104152130 JCJLLGZXKLBHJZ-XDZXDJIYSA-N 441.552 4.753 0 50 IJAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCCC[C@H]1c1ccccn1 244718816 LRGSEFSIAZZPHX-AHWVRZQESA-N 445.538 4.910 0 50 IJAA CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc4c3ccn4CC(C)C)n2)o1 446040255 WXSLKWXCCHXHKF-UHFFFAOYSA-N 436.537 4.902 0 50 IJAA Cc1ccc([C@@H]2OCCC[C@H]2CNC(=O)c2csc(I)c2)cc1 464902971 UIVNQDOMSDLRSS-YOEHRIQHSA-N 441.334 4.559 0 50 IJAA O=C(O)[C@@H]1CS[C@@H](c2ccccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241099 XBZXJVTXYARKQC-VXKWHMMOSA-N 432.501 4.531 0 50 IJAA C[C@@H](Cc1ccc(F)c(Br)c1)Nc1ccc(C(=O)Nc2ccccc2)nn1 1472724272 QJRADOLPPSFJIG-ZDUSSCGKSA-N 429.293 4.674 0 50 IJAA COc1ccc2cc1OCCCCN(C(=O)c1ccc[nH]1)CCc1c([nH]c3ccccc13)C2 1857702213 DXKDINHNPQYSTA-UHFFFAOYSA-N 443.547 4.953 0 50 IJAA CC(C)(C)OC(=O)N1C[C@H](CN=c2ccc(C(F)(F)C(F)(F)F)c[nH]2)[C@@H]2CCCC[C@H]21 1875352016 QEKNQPDMYFYNJT-CWRNSKLLSA-N 449.464 4.995 0 50 IJAA O=C(OCc1c(F)cccc1Cl)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1 1116010 QECCROVPVOVZAH-UHFFFAOYSA-N 432.900 4.951 0 50 IJAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccc(Br)cc1 1182410 SGEPCAGQFISWJV-UHFFFAOYSA-N 433.265 4.594 0 50 IJAA Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccccc1C(F)(F)F 2309170 HBWCVHRWOYOHED-UHFFFAOYSA-N 430.146 4.630 0 50 IJAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccccc1 2556714 UHYCVEDLXBEKPC-DEOSSOPVSA-N 428.488 4.749 0 50 IJAA in-vitro CCOc1ccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3)C2=O)cc1 2897930 ULECTPUINSKGHH-GZTJUZNOSA-N 433.327 4.954 0 50 IJAA CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 2972819 SZYGQDCDAPNIDX-NVNXTCNLSA-N 438.288 4.937 0 50 IJAA COc1ccc(Br)cc1S(=O)(=O)Oc1ccc(OCc2ccccc2)cc1 9030225 JJTJSHDIXYNGJU-UHFFFAOYSA-N 449.322 4.804 0 50 IJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccccc2C)O3)n1 11869028 JKWYYNPFJIKOQD-MRXNPFEDSA-N 425.941 4.561 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1Cl 12076780 XREHOWRBGQVBJU-HNNXBMFYSA-N 433.936 4.731 0 50 IJAA COc1cccc(-c2nc(CN(CCO)CC34CC5CC(CC(C5)C3)C4)c(C)o2)c1OC 12589682 AEGCZNLXYIITKI-UHFFFAOYSA-N 440.584 4.678 0 50 IJAA Cc1ccccc1CCN1CCC(CN(C(=O)Cc2c(C)noc2C)C2CCCC2)CC1 12757225 RALXWJGILDBILF-UHFFFAOYSA-N 437.628 4.868 0 50 IJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(C(F)(F)F)c1)C3 14990153 YSOIBXYTHLQRIU-INIZCTEOSA-N 435.515 4.924 0 50 IJAA COc1ccc(OC)c(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19907620 AHDJOAKBGLNAJX-UHFFFAOYSA-N 447.604 4.808 0 50 IJAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCC(c3ccccc3)CC2)CC1 36006867 DDSZMGFUGNXOLF-UHFFFAOYSA-N 434.605 4.873 0 50 IJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1cccc(C(F)(F)F)c1 138933999 DGYIORVYEFFGSJ-PCCBWWKXSA-N 438.405 4.757 0 50 IJAA C[C@H](OC(=O)c1cc(-c2ccco2)nc2ccccc12)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 241515667 OGWZQSXPPHWIDR-ZYNAIFEFSA-N 432.520 4.981 0 50 IJAA COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)c(OC)c1 409415650 VQRWKMJMVDYEDM-GOSISDBHSA-N 438.863 4.735 0 50 IJAA biogenic O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCOC[C@H]1C[C@@H](O)c1ccccc1 763731815 XHOYFJAVLGRGAT-YIXXDRMTSA-N 440.543 4.654 0 50 IJAA O=C(Cc1c(-c2ccccc2)nc2ccccc2c1-c1ccccc1)N[C@@H]1CCCNC1=O 1875257555 JGKALRGTOUSOJX-XMMPIXPASA-N 435.527 4.506 0 50 IJAA COC(=O)c1cc(C(=O)c2ccc(OC)cc2OC)n2ccc(Cc3ccccc3)cc12 638928 NCIHOYFRSGBIRP-UHFFFAOYSA-N 429.472 4.565 0 50 IJAA COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc(OC)c1O 771857 BVBOUOKFSFLXKG-FQEVSTJZSA-N 439.489 4.735 0 50 IJAA CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 1078263 ADHPLJZOOJKPFT-UHFFFAOYSA-N 444.940 4.782 0 50 IJAA Cc1ccccc1Cn1cnc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)n1 2800114 KTLOJBPWESZMEG-UHFFFAOYSA-N 438.531 4.955 0 50 IJAA CCOc1ccc(NC(=O)CSc2nccc(-c3ccc(OC(F)F)cc3)n2)cc1 2806820 IKKQJDXKTBISBU-UHFFFAOYSA-N 431.464 4.875 0 50 IJAA CCOc1ccc(/C=C/C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1OC 9331469 YLULQTFJIXRZES-YRNVUSSQSA-N 429.929 4.842 0 50 IJAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 9730608 VDIGURBSDYFYLZ-UHFFFAOYSA-N 438.549 4.645 0 50 IJAA Cc1c(C(=O)NCC(C)C)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12190060 XOANDKOVNHKGIF-UHFFFAOYSA-N 438.597 4.546 0 50 IJAA COc1ccc(-c2n[nH]cc2CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)cc1 12307199 FDNPSDRURSERLJ-GOSISDBHSA-N 436.531 4.855 0 50 IJAA COc1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1OC1CCN(C(C)C)CC1 12475424 HFAZPXOWRRIARR-FQRUVTKNSA-N 428.617 4.988 0 50 IJAA Cc1cc(C)n(-c2ccc(F)cc2CN2CCC[C@@](CO)(CCOc3ccccc3)C2)n1 12836651 GHJZGXWWGMVXHB-AREMUKBSSA-N 437.559 4.672 0 50 IJAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)/C=C/c2cccs2)C1 14982287 BEGYWQYWJCVSHV-QZEKMECESA-N 436.606 4.953 0 50 IJAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1 17097294 VEOZIIATZCZXRS-UHFFFAOYSA-N 430.961 4.878 0 50 IJAA Cc1c(CNC(=O)Cc2sc(N3CCOCC3)nc2-c2ccccc2)oc2ccccc12 241961346 URPTXTGBKDQMQK-UHFFFAOYSA-N 447.560 4.560 0 50 IJAA CCC[C@H](C)NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 248112514 OJSRRWFPZKEZNG-HCYUJWNOSA-N 438.568 4.801 0 50 IJAA CC(=O)Nc1ccccc1SCC(=O)N1CCCC[C@H]1c1ccc(CN(C)C)cc1 1506406141 FQGXAAGYXPMURJ-QFIPXVFZSA-N 425.598 4.553 0 50 IJAA O=C(NCc1cn2cccc(Br)c2n1)c1csc(-c2ccccc2Cl)n1 1875319909 XTUOFRBOPFOFCV-UHFFFAOYSA-N 447.745 4.804 0 50 IJAA O[C@H](CNc1ccc(I)cc1)Cn1c2ccccc2c2ccccc21 626753 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4.531 0 50 IJAA O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)[C@H]1CCCN1C(=O)C1CCCCC1 1875260532 MFEBIWLCQJANOF-OAQYLSRUSA-N 442.506 4.945 0 50 IJAA COc1ccc(C)cc1NC(=O)[C@H](NC1CCN(Cc2ccsc2)CC1)c1ccccc1 2325731303 AZKBKCVFWAOYAA-RUZDIDTESA-N 449.620 4.999 0 50 IJAA O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccccc1F 1171808 NWBMPEBCQCRGQU-NVNXTCNLSA-N 425.268 4.808 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc2ccccc2c1 6475511 FSLRZHIOVHOORX-UHFFFAOYSA-N 425.488 4.648 0 50 IJAA COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(F)ccc4F)cc3o2)cc1OC 11708107 OISCHCSPOMWMKT-UHFFFAOYSA-N 438.430 4.644 0 50 IJAA Cc1ccc(CNc2ncnc3sc(C(=O)NC[C@@H]4OCCc5ccccc54)c(C)c23)o1 12124384 JMQGXCKHEQTQEX-IBGZPJMESA-N 448.548 4.557 0 50 IJAA CSc1cccc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1 12205830 UYUYTEGUHIZJOC-UHFFFAOYSA-N 447.604 4.777 0 50 IJAA CCc1cc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)n(C)n1 12297798 CVYUPWFCLBMPBL-UHFFFAOYSA-N 436.644 4.630 0 50 IJAA CCc1nccn1CCC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 12433288 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IGVPKUBEMCLESB-XMMPIXPASA-N 436.939 4.714 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCC(OCc5cccnc5)CC4)n3)CCCC2)cc1 12307059 SSGJKZXSKHETAJ-UHFFFAOYSA-N 432.568 4.814 0 50 IJAA O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1 13838779 MNNISBHOIIZHEQ-UHFFFAOYSA-N 433.464 4.838 0 50 IJAA CCOC(=O)c1sc(N(CC(C)C)C(=O)c2ccccc2Br)nc1C 13961303 QWWCNFCRBJGULL-UHFFFAOYSA-N 425.348 4.694 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)Cc2cccc(F)c2F)C3)s1 14991576 KSSHQVXYNDPASE-INIZCTEOSA-N 445.462 4.697 0 50 IJAA Cc1nc2ccc(C(=O)OCc3ccc(S(=O)(=O)Cc4ccccc4)cc3)cc2nc1C 16488874 AYZFDMAFEFAPKH-UHFFFAOYSA-N 446.528 4.578 0 50 IJAA c1ccc(C(c2ccccc2)c2noc(CN3CCCC[C@H]3CCn3ccnc3)n2)cc1 67491415 QAWAZXVILFINJW-QHCPKHFHSA-N 427.552 4.891 0 50 IJAA Brc1cnc(Br)c(N2CC[C@@H](COCc3ccccc3)C2)c1 225821299 CBUZJNVJNJWMRG-CQSZACIVSA-N 426.152 4.650 0 50 IJAA C[C@@H](CC(=O)N1CCC(Oc2cncc(Cl)n2)CC1)c1ccccc1C(F)(F)F 777875597 ODIASNULJVIKQU-ZDUSSCGKSA-N 427.854 4.712 0 50 IJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4cc(C)cc(C)c4)cc3n2)cc1 1094704 FWDMGLNWRABKQR-UHFFFAOYSA-N 430.508 4.762 0 50 IJAA Cc1ccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2C)cc1Cl 1108948 HFCVCCNNFHMLFP-UHFFFAOYSA-N 433.002 4.941 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2C)cc1 1176949 FHUPWNZHNKLCCX-UHFFFAOYSA-N 435.954 4.590 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(F)cc2)cc1 1220293 WYDPGNXSNLIHTC-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA CC(=O)NC[C@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 11705495 KIKPLAYWKOSFOG-JOCHJYFZSA-N 442.563 4.693 0 50 IJAA COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@@H]2C(=O)Nc1cc(C)cc(C)c1 11969875 QGBQETBYYXPLHX-OAQYLSRUSA-N 438.568 4.570 0 50 IJAA O=C(CC[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)Nc1ccc(C(F)(F)F)cc1 12704716 SMRVJABFWSCVSP-HNNXBMFYSA-N 448.441 4.705 0 50 IJAA CCn1ncc(CN(C)C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c1C 20606879 IBTJLIZIGHFJAD-UHFFFAOYSA-N 447.486 4.903 0 50 IJAA Fc1ccc(-n2cccn2)c(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)c1 96792295 ULYAXOCSZGGIKS-RUZDIDTESA-N 440.607 4.647 0 50 IJAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 100112344 VDGHBABJLAMNGG-YHGPEZAFSA-N 444.575 4.683 0 50 IJAA O=C1[C@H]2[C@@H](c3ccc(F)c(F)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 136602464 KRABEFAWQGNOTJ-PWRODBHTSA-N 440.833 4.669 0 50 IJAA CCS(=O)(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1cc2cccc(OC)c2nc1Cl 170612689 XAOFRGHSLIGJSC-IBGZPJMESA-N 443.956 4.706 0 50 IJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@H]3C2=O)c(C)c1 245311096 MJRFWFVTWDACHE-DNVJHFABSA-N 434.442 4.633 0 50 IJAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N(C)C3CCN(c4ccccc4)CC3)c12 253421724 KHEHBHKCGIXUCK-UHFFFAOYSA-N 445.592 4.746 0 50 IJAA O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCC[C@@]2(CCCc3ccccc32)C1 440007774 LAKMZUJEPXHSQY-MHZLTWQESA-N 429.564 4.941 0 50 IJAA CN1C[C@]2(CCCN(C(=O)C3(c4ccc(Cl)c(Cl)c4)CCCC3)CC2)OC1=O 2100483043 NSDULISFTFZYFR-HXUWFJFHSA-N 425.356 4.639 0 50 IJAA CCOc1ccc([C@H]2Oc3c(cc(Br)cc3OC)C=C2[N+](=O)[O-])cc1OC 1070922 WOZFYSBNRUZDOZ-GOSISDBHSA-N 436.258 4.616 0 50 IJAA COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1 1088232 GXRFOUSEVSMGIQ-UHFFFAOYSA-N 445.544 4.742 0 50 IJAA O=C(COc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(Br)cc1 1155163 YCGVMJFTOKUAGJ-UHFFFAOYSA-N 436.261 4.511 0 50 IJAA COc1ccc(OCC(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 1471015 AFQQFYSDGFGLPG-UHFFFAOYSA-N 440.293 4.706 0 50 IJAA CCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 8596235 ILEYLTQBJIYZNM-QGZVFWFLSA-N 442.556 4.538 0 50 IJAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1Cc1ccc2c(c1)CCO2 11821316 AAAFPYOPAKKARY-DEOSSOPVSA-N 429.520 4.802 0 50 IJAA O=C(Nc1cccc(F)c1)[C@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 11973073 AOFZWAAYCJRYSM-JOCHJYFZSA-N 432.499 4.649 0 50 IJAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1cc3ccccc3o1)CC2 12166039 CHVOYTZVVOLCED-FTJBHMTQSA-N 432.564 4.953 0 50 IJAA CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccc3ccccc3c2)C1 14538520 VLIBPCODFUYSQA-WIOPSUGQSA-N 431.580 4.524 0 50 IJAA Cc1ccc([C@@H](C)CCN2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)o1 15062624 VFIZSYYEBDMDOU-SFHVURJKSA-N 426.557 4.984 0 50 IJAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCCC[C@H]1c1cccnc1 245226125 IRPULAJQASJBJI-LNLFQRSKSA-N 445.445 4.899 0 50 IJAA O=C(c1ccc(O)c2ccccc12)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 2325873795 UCKAAAOLPURRIU-CQSZACIVSA-N 440.425 4.627 0 50 IJAA COc1cc(Cl)c(C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 951525 SVOABJLKPLRQLX-NRFANRHFSA-N 448.906 4.503 0 50 IJAA O=C(Nc1ccccc1N1CCOCC1)c1ccc(-c2ccc(Br)cc2)o1 1114234 ZCFMHLFOMQZKKE-UHFFFAOYSA-N 427.298 4.798 0 50 IJAA O=C(NCc1ccc(F)cc1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 1217071 BYGULUUFVDYWLO-UHFFFAOYSA-N 438.768 4.731 0 50 IJAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1CCCO 2866538 YTTIFYMXCLNINY-QHCPKHFHSA-N 427.456 4.513 0 50 IJAA Cc1cc(OCC(=O)Nc2ccc(I)cc2F)cc(C)c1Cl 2890413 CYSBGMHKFNHDGC-UHFFFAOYSA-N 433.648 4.718 0 50 IJAA O=C1CC[C@](CCC(=O)N2CCC(Sc3ccc(F)cc3)CC2)(Cc2ccsc2)N1 11815299 BOQASBAIEMRMTJ-QHCPKHFHSA-N 446.613 4.642 0 50 IJAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C/C(C)=C/c2ccccc2)CC1)c1ccccc1 11838386 YPMRAJXRPLBKNT-WGHVAGTHSA-N 444.579 4.950 0 50 IJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccsc2)n1C[C@@H]1CCCO1 14993660 QUNCMSTUJFWXIR-FQEVSTJZSA-N 428.627 4.751 0 50 IJAA O=C(COc1ccccc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55529515 JVDSCXMHMJJZFT-UHFFFAOYSA-N 435.955 4.680 0 50 IJAA COc1cc(F)ccc1CN1CCC[C@@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 76973254 YMIFZZNGDDPLSL-GOSISDBHSA-N 425.529 4.809 0 50 IJAA CCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21 100658456 SOUUXYADTPUSOT-UHFFFAOYSA-N 425.485 4.898 0 50 IJAA CCOc1ccc(Oc2ccccc2NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)N3C)cc1 1350360077 OMZDNIULFMDXAF-INIZCTEOSA-N 431.492 4.907 0 50 IJAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N(C)[C@@H]1CCCC[C@H]1C)C(=O)OC2 1875264421 HFJZIMCOPDIHER-PMFHDWHASA-N 429.557 4.686 0 50 IJAA C[C@H]1CCc2nc(Cl)[nH]c(=NC[C@@H]3CCCN(C(=O)C4CC(C)(C(C)(C)C)C4)C3)c2C1 1875337983 LCYDRKHOHYMVON-NMTCBLRRSA-N 447.067 4.790 0 50 IJAA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1OC)N1NC=NC1=N2 638207 VAIPNOUCMFOSDK-DQEYMECFSA-N 438.487 4.508 0 50 IJAA COc1cc(/C=C2\C(=O)Nc3ccccc32)c(Br)c(Br)c1OC 673182 UQUHZOUOVWGUSN-XFFZJAGNSA-N 439.103 4.722 0 50 IJAA C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O 692836 IMCULZLDMUOSGK-ZDUSSCGKSA-N 448.862 4.648 0 50 IJAA CC(C)C[C@@H](c1nc2c3c4c(sc3ncn2n1)CCCC4)N1C(=O)c2ccccc2C1=O 1061881 GDEZANJLINCVFP-KRWDZBQOSA-N 445.548 4.601 0 50 IJAA O=C(NCCOc1ccccc1)c1ccccc1OCc1cccc(Br)c1 2839774 BKUJAXKZYHJWSC-UHFFFAOYSA-N 426.310 4.837 0 50 IJAA CC(C)(C)c1ccc(COn2c(=O)c(-c3ccccc3Cl)[n+]([O-])c3ccccc32)cc1 2864178 HVYZKTKNHPHVDW-UHFFFAOYSA-N 434.923 4.882 0 50 IJAA CCOc1ccc([C@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1OC 8892160 CMGMZJCVRVRARW-AWEZNQCLSA-N 433.913 4.908 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)c(C)c1 11878997 MBQYHFLOHXEIHC-IBGZPJMESA-N 433.552 4.685 0 50 IJAA CCCOc1c(Cl)cc([C@@H]2NC(=S)NC(CCC)=C2C(=O)OCC)cc1OCC 16382401 LBKWPPFAWNXQAL-SFHVURJKSA-N 440.993 4.664 0 50 IJAA COc1cc(NC(=O)COc2ccc(F)cc2)c(Cl)cc1NC(=O)c1ccccc1 16677379 DNEHGOAUJGZHPK-UHFFFAOYSA-N 428.847 4.758 0 50 IJAA O=C(C[C@H](c1cccc2ccccc12)n1cccc1)NC1CCN(Cc2cccnc2)CC1 263588128 PKIYLMLFZMIFNX-HHHXNRCGSA-N 438.575 4.797 0 50 IJAA 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]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 1319939 QOLRLLFJMZLYQJ-WVNFNSSUSA-N 430.629 4.973 0 50 IJAA CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1 2172710 BLIFQMWYIQKZHL-HXUWFJFHSA-N 447.516 4.882 0 50 IJAA COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)c1 2861362 GIQONTGHKSVBAU-QHCPKHFHSA-N 429.447 4.995 0 50 IJAA COCCN(Cc1[nH]c2ccccc2c1C)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 14976042 UZKJRBWJIXONRL-JOCHJYFZSA-N 431.624 4.804 0 50 IJAA Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 170629127 YDNCIVMAPTWPIY-SJORKVTESA-N 430.474 4.956 0 50 IJAA CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@]3(Cl)CCCC[C@H]3[C@@H]2c2ccccc2)cc1 238923917 QIBNWTPIJPLNAK-RJGXRXQPSA-N 447.000 4.949 0 50 IJAA CC(C)[C@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 248145459 DRCBEVFFLLBCGW-OFVILXPXSA-N 426.532 4.637 0 50 IJAA CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2C1CC1)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875259715 FRPOAUHHKRYWTG-NQIIRXRSSA-N 431.458 4.940 0 50 IJAA CC[C@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@@H](O)c1c(F)cccc1F 2325747303 DIKUDKTYMKZQTB-WUINMAQOSA-N 442.437 4.933 0 50 IJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 676931 FLDCVKFLMMHIJF-UHFFFAOYSA-N 449.326 4.510 0 50 IJAA COc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 843102 XRSSBUCJXVNOIN-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA COc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1 1800970 PKTOJLSWPYYGDJ-UHFFFAOYSA-N 425.293 4.939 0 50 IJAA 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]3CC[C@@]21C 6036201 XBSQTYHEGZTYJE-OETIFKLTSA-N 433.633 4.623 0 50 IJAA endogenous,in-man CCOC(=O)c1c(N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)sc2c1CCC2 6599770 FUQFBSWAHNKNEH-INIZCTEOSA-N 441.808 4.684 0 50 IJAA COc1cc([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccc(F)cc1 12419399 WZJRHQNJYALSNE-IBGZPJMESA-N 445.446 4.696 0 50 IJAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCCn1ccc2ccccc21 12435512 JSVBNECNOXXCLQ-UHFFFAOYSA-N 448.954 4.897 0 50 IJAA CN(Cc1nnc(SCc2ccncc2)n1C)CC(c1ccccc1)c1ccccc1 14977502 PITMZBKYQBXLLC-UHFFFAOYSA-N 429.593 4.766 0 50 IJAA O=C(CSc1ccccc1)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 16400461 AKDXWIKOIZABMM-UHFFFAOYSA-N 437.590 4.683 0 50 IJAA CSc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cn1 19760104 ORJRBJQQCNDIMI-UHFFFAOYSA-N 436.556 4.855 0 50 IJAA COC(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19859236 AXIBPPSLVBQYBW-UHFFFAOYSA-N 445.588 4.577 0 50 IJAA CCN(Cc1ccccc1)C(=O)Cc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1 170610682 PRMBPGKGBXYSRU-UHFFFAOYSA-N 435.524 4.690 0 50 IJAA C[C@@H]1c2ccccc2CCN1C(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1 482130220 UNPUILAZBOXBAS-PDXHDDNESA-N 430.470 4.761 0 50 IJAA Cc1cc2ccccc2n1CCN(C)C(=O)c1ccnc(C(=O)Nc2cccc(F)c2)c1 2325900017 IDKPGUKJYLQHFP-UHFFFAOYSA-N 430.483 4.508 0 50 IJAA Nc1c(Br)cc2c(c1Br)C(=O)c1cc(Br)ccc1-2 642716 QIHHRTJXAQZCQB-UHFFFAOYSA-N 431.909 4.768 0 50 IJAA COC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@@H](C)C2 652980 DQKJAMIWMYTUNN-SNVBAGLBSA-N 425.453 4.522 0 50 IJAA COc1ccc(O[C@@H]2C(=O)N(c3cc(C)ccc3C)[C@H]2c2ccc(OC)c(OC)c2)cc1 729389 XUJZOPWPXQIPOU-DQEYMECFSA-N 433.504 4.865 0 50 IJAA OC1(c2ccc(Br)cc2)CCN(Cc2cccc(Br)c2)CC1 757080 HCJJVQXBEQAINE-UHFFFAOYSA-N 425.164 4.695 0 50 IJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSCc1ccccc1 1135469 MMUNYBABQBNKKS-UHFFFAOYSA-N 436.533 4.828 0 50 IJAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1 2262591 VAINRMJANIKVRQ-XMHGGMMESA-N 425.941 4.588 0 50 IJAA COc1cccc(C2=N/C(=C/c3ccc(OC(=O)c4ccccc4Cl)cc3)C(=O)O2)c1 2819366 DWVNFVQJVAMGTC-FYJGNVAPSA-N 433.847 4.912 0 50 IJAA C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2877900 MDZQHLXCUIAYCW-INIZCTEOSA-N 428.941 4.800 0 50 IJAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C2CCN(Cc3cccnc3)CC2)C1 11821023 GTQPSQQYDXYJFH-UAXHHORHSA-N 447.623 4.795 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)CCC2CCCC2)CC1 12314227 HEFNPERUIFORAY-UHFFFAOYSA-N 439.560 4.670 0 50 IJAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccc5nonc5c4)CC3)c2)c1 12573403 AKLDPFNWSHZSGQ-UHFFFAOYSA-N 442.519 4.749 0 50 IJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@H](C)c2nc(C)cs2)c1 12752022 JSKGBWVGTCLVPK-QGZVFWFLSA-N 443.613 4.737 0 50 IJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C(=O)[C@@H]3CC34CCC4)CC2)c(Cl)c1 12753986 YZJBZAQTPGINDY-IBGZPJMESA-N 430.976 4.572 0 50 IJAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1 13810056 DWEZGLCCKZKEIN-WOJGMQOQSA-N 446.359 4.851 0 50 IJAA O=C(c1cnn2cccnc12)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 14966968 BJCREPJTWAEEIX-UHFFFAOYSA-N 446.576 4.997 0 50 IJAA CCOc1ccc(-c2nc3s/c(=C/c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 28467537 ROOZCOBWHOVIBW-CJLVFECKSA-N 441.512 4.557 0 50 IJAA O=C(COc1ccc(-c2cc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1)NCCO 240465924 GBLHWFFBTKADKN-UHFFFAOYSA-N 432.907 4.710 0 50 IJAA COCCn1ccc2c(OCC(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)cccc21 263588907 ZSKVHRGQGQCEIV-UHFFFAOYSA-N 446.532 4.910 0 50 IJAA CCS(=O)(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1cc2cccc(OC)c2nc1Cl 328596982 CCSJPQNFJOIRJK-IBGZPJMESA-N 443.956 4.706 0 50 IJAA Cc1c(C(=O)N2CCC[C@]3(CCCc4ccccc43)C2)nnn1-c1cccc2cnccc12 439999558 ZRBOHMVNSNFIRK-HHHXNRCGSA-N 437.547 4.634 0 50 IJAA CCN(CC)c1nc2sc(C(=O)N3CC(Cc4cc(OC)cc(OC)c4)C3)cc2s1 485824859 DCCXLBVBWTZKDZ-UHFFFAOYSA-N 445.610 4.536 0 50 IJAA O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)Oc1ccccc1 888088126 NIGFVSJQARITLT-HXUWFJFHSA-N 435.434 4.960 0 50 IJAA Cc1cncc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)c1 1309822193 KLXTYAJPVJKHQN-HXUWFJFHSA-N 431.355 4.563 0 50 IJAA C[C@H](NC(=O)Nc1ccc(OCC(=O)N(C)C)c(Cl)c1)c1cccc(C(F)(F)F)c1 1875258859 QKSIBACXYIKYPP-LBPRGKRZSA-N 443.853 4.709 0 50 IJAA Cc1ccc(Cc2nc(-c3cn(CC4CCCCC4)nn3)nn2[C@H]2C[C@H](C)O[C@H](C)C2)o1 1875348548 VFFSZWNMXHJUAX-OPVJXMOQSA-N 438.576 4.738 0 50 IJAA COc1ccc(CN2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CC2CCCCC2)cc1O 2356155269 DWNLEFVLPQPTCC-LDVJMBRRSA-N 426.601 4.573 0 50 IJAA CN(c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1ccccc1 835464 YQFLPIQZABQAJO-UHFFFAOYSA-N 445.338 4.527 0 50 IJAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)S(C)(=O)=O 1145299 SEGRJRCJSWHEPZ-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccccc1)c1ccc(F)cc1F 1779645 SPWRKCPCUMOASI-UHFFFAOYSA-N 434.442 4.688 0 50 IJAA COc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2335388 XPBXHIAOBIXAAW-UHFFFAOYSA-N 443.805 4.512 0 50 IJAA Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)cc2)n1 2755157 SMARRSSLQSTBPO-UHFFFAOYSA-N 437.931 4.909 0 50 IJAA Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3I)s2)cc1 9168612 RBPAPYGYPGUENZ-UHFFFAOYSA-N 436.278 4.762 0 50 IJAA Cc1ccccc1CN1CCC2(CC[C@H](CNC(=O)/C=C/c3c(F)cccc3F)O2)CC1 12053274 IQZVIFHHUZAALZ-LCCNJJIFSA-N 440.534 4.616 0 50 IJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(C)Cc1cnn(CC)c1 19637035 PXQCFFLOBHBIKM-UHFFFAOYSA-N 442.610 4.561 0 50 IJAA CCOc1cc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)ccc1OC 19913642 AVLZDTTWZCJILS-UHFFFAOYSA-N 444.575 4.570 0 50 IJAA CN(CC(=O)Nc1ccccc1C(F)(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 248027730 SOMIDSIHUPUOAD-AEFFLSMTSA-N 433.257 4.541 0 50 IJAA Cc1c(CC(=O)N[C@@H]2CCCc3c2[nH]c2c(Cl)cccc32)c(=O)oc2cc(O)ccc12 253401338 FNNFJUGRXAABRZ-LJQANCHMSA-N 436.895 4.678 0 50 IJAA biogenic C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253596365 QMQIQBOGXYYATH-DJDHWDATSA-N 430.629 4.685 0 50 IJAA Cc1ccc([C@H](OC[C@H](O)CNC2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 1875258624 OXSCQEPFKAZKIV-VSGBNLITSA-N 448.582 4.860 0 50 IJAA CC1(C)OC(=O)c2ccccc2[C@@H]1C(=O)OCC(=O)Nc1ccc(-c2ccccc2)cc1 1875346029 QPQKHZLLJJJREN-HSZRJFAPSA-N 429.472 4.568 0 50 IJAA Cc1ccccc1NC1CCN(S(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)CC1 2325879464 WMXKSAWRVZZRGV-UHFFFAOYSA-N 431.558 4.523 0 50 IJAA CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 678276 IVXMBOATUNQSJX-UHFFFAOYSA-N 443.547 4.689 0 50 IJAA CCc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C(F)(F)F 995449 GILJILNBAKAXAI-UHFFFAOYSA-N 444.194 4.572 0 50 IJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1C(N)=O 995679 STICVNGPCDJXQI-FMIVXFBMSA-N 428.554 4.670 0 50 IJAA COc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1135238 UHVYFUAZWNAAKX-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA O=C(NCc1ccc(Cl)cc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 9058937 ZMBKHYMCVPTPQV-UHFFFAOYSA-N 429.973 4.519 0 50 IJAA COCCOC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 13594758 SNFQEIOYNMSMCD-UHFFFAOYSA-N 445.563 4.972 0 50 IJAA O=C(c1ccc(Cl)cc1)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F 16182863 PTWLNTQYHPNWIS-INIZCTEOSA-N 447.638 4.604 0 50 IJAA COC(=O)c1ccc(OC(=O)Cc2c(OC)ccc3cc(Br)ccc23)cc1 16448024 BLBSCUKWVFXDOU-UHFFFAOYSA-N 429.266 4.546 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=N)sc2c1CC[C@@H](C)C2 19631814 MBXPKPLUVKKBFN-GFCCVEGCSA-N 440.521 4.536 0 50 IJAA Cc1cc(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)cc(C)c1Cl 239235488 WBHQJCHHXFAAQF-YVZLVKDNSA-N 447.918 4.734 0 50 IJAA O=C1[C@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc2ccccc2c1)[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]31 252430991 XJTZTFVJBLOQKJ-YPFPNKMGSA-N 442.902 4.668 0 50 IJAA O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCCC[C@H]1c1noc(C2CC2)n1 791128315 COKQZDSWFRMZDM-QFIPXVFZSA-N 425.492 4.925 0 50 IJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@@]4(CCc5ccccc5O4)C3)ccc21 810817608 GYCWMTYQQPGACX-NAKRPHOHSA-N 439.511 4.751 0 50 IJAA O=C(O)c1cccnc1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1857782913 BUROGZJSVQTZRA-UHFFFAOYSA-N 428.488 4.908 0 50 IJAA CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1 2325737352 KCPCXUGBTGUCET-UIFIKXQLSA-N 449.378 4.784 0 50 IJAA CC(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 669734 UYERKRYBLIIJEB-LFYBBSHMSA-N 427.551 4.719 0 50 IJAA CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 709176 BMBUUPOJSFKUHT-KRWDZBQOSA-N 445.544 4.904 0 50 IJAA CCOc1cccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)c1 1193780 ZMJRUWCAXFJNRK-UHFFFAOYSA-N 426.472 4.959 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)Nc3ccc(Cl)cc3)s2)cc1 1251592 FBQDWDCREYFTRC-UHFFFAOYSA-N 436.946 4.858 0 50 IJAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1Cl 2875918 WCVIWRWOZXUAHZ-UHFFFAOYSA-N 442.151 4.705 0 50 IJAA Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 8869963 WENLZCZPDOADNI-JLPGSUDCSA-N 427.504 4.508 0 50 IJAA biogenic,in-vitro CCCCN(Cc1ccccc1)C(=O)CC[C@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 11783341 FHPVXFZCSREOAZ-SANMLTNESA-N 440.559 4.635 0 50 IJAA Cc1c(C(=O)NCC2CCCCC2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12098900 XBUKZSCJVKLAKU-UHFFFAOYSA-N 438.553 4.651 0 50 IJAA O=C(Nc1sccc1C(=O)N1CCOCC1)[C@H](Sc1ccccc1)c1ccccc1 16400545 SHXPQYVXJFDMKI-HXUWFJFHSA-N 438.574 4.693 0 50 IJAA COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3cc(F)ccc3Cl)n2)cc1OC 263617517 OEDAXMBFQDRSBU-MRXNPFEDSA-N 431.851 4.524 0 50 IJAA CCCc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccc(-n4cncn4)c(Cl)c3)c12 749139472 XMXNVRBMMVREHH-UHFFFAOYSA-N 448.870 4.922 0 50 IJAA COc1ccc2c(c1)CCC[C@@H]2n1ccnc1-c1cc2ccccc2nc1N1CCOCC1 1857671696 XURYVYXUEQOHRW-VWLOTQADSA-N 440.547 4.869 0 50 IJAA CN(C(=O)c1ccccc1-c1ncc(-c2ccccc2)o1)[C@H]1CS(=O)(=O)c2ccccc21 1875252270 WCWRCGGFTSGMGT-NRFANRHFSA-N 444.512 4.609 0 50 IJAA C[C@@H]1c2nncn2CCN1C(=O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12 1875263039 WYPJBZRKHXAFLU-GOSISDBHSA-N 434.503 4.501 0 50 IJAA CCc1cc([S@](=O)Cc2cc(OC)c(OC)cc2Br)c(C)cc1OC 1875322840 KCYZVVNBGUTHAE-RUZDIDTESA-N 427.360 4.654 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2OC(F)F)cc1Br 1113025 TUJAKDGQXOVKHK-UHFFFAOYSA-N 445.285 4.576 0 50 IJAA Cc1ccccc1CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 1136967 HRYYWPSXGCVWID-UHFFFAOYSA-N 446.931 4.617 0 50 IJAA O=C(NC[C@H]1CCCO1)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2782628 UZCYAKRLUPHPIL-SSDOTTSWSA-N 440.693 4.827 0 50 IJAA O=C(Nc1cnn(CC(F)(F)F)c1)c1ccc(COc2ccc(Br)cc2)o1 2795356 FDEYTKMTRPRYGL-UHFFFAOYSA-N 444.207 4.632 0 50 IJAA CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 2965076 OLAJPNAEAJCUBZ-UHFFFAOYSA-N 442.968 4.732 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2cccnc2)cc1 9403096 BUQHNOGFPYRKFG-UHFFFAOYSA-N 445.548 4.767 0 50 IJAA CCCCN(Cc1ccccc1)C(=O)CC[C@@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 11783340 FHPVXFZCSREOAZ-AREMUKBSSA-N 440.559 4.635 0 50 IJAA O=C(c1ccc(-n2ccnc2)cc1)N(Cc1ccc(O[C@H]2CCOC2)cc1)C1CCCC1 11912053 OYDNKPHMJUPPOE-VWLOTQADSA-N 431.536 4.625 0 50 IJAA COC(=O)c1ccc(-c2nc(CN(C)Cc3cccc(-n4nc(C)cc4C)c3)c(C)o2)cc1 12091294 UMJBCDJDYVHNSF-UHFFFAOYSA-N 444.535 4.871 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 12649804 AYHWQUXYGANDNB-LWYUSKRHSA-N 449.780 4.937 0 50 IJAA COC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13149719 LXYODAUBJSZHDR-UHFFFAOYSA-N 429.925 4.518 0 50 IJAA Cc1c(CN2CCC[C@@H](C(=O)c3cccc4ccccc34)C2)c(=O)n(-c2ccccc2)n1C 14963783 FDHPJHOTEVPZNF-JOCHJYFZSA-N 439.559 4.733 0 50 IJAA CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NCc1ccccc1 16447990 WDGLXLRDNMRPDH-UHFFFAOYSA-N 448.607 4.839 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCCC3)[C@@H](C(=O)O)C1 19641663 MDZNQBAQTNSFBQ-ROUUACIJSA-N 444.597 4.685 0 50 IJAA COc1ccc2c(Cc3ccccc3F)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 207339621 AKHXIJSYNWSILX-UHFFFAOYSA-N 444.482 4.826 0 50 IJAA CCOc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1 263588006 NWDIRJROXYWUGE-IBGZPJMESA-N 433.508 4.873 0 50 IJAA Cc1nc(-c2ccco2)ccc1C(=O)N(Cc1ccccc1)Cc1cccc(C(N)=O)c1 1875253601 ZNARAVDCNNHXHH-UHFFFAOYSA-N 425.488 4.592 0 50 IJAA O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1N1CCCCC1 1128997 OAWCKBFNQDWAPB-UHFFFAOYSA-N 438.380 4.876 0 50 IJAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 1136834 VJOBUTHMNPMDOT-UHFFFAOYSA-N 430.961 4.590 0 50 IJAA O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cccc(I)c1 1182794 IDABUMQDFDEVSD-UHFFFAOYSA-N 439.256 4.858 0 50 IJAA COc1ccccc1OCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 2180102 KJCNYLFJYKGQIQ-SILNSSARSA-N 445.471 4.506 0 50 IJAA CC[C@@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)(F)F)cc5C5CC5)nc4c23)C1 2789862 DMEJUIRUMVLRNA-LLVKDONJSA-N 446.502 4.995 0 50 IJAA Cc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2891038 RRTMCYUMQZCNSD-UHFFFAOYSA-N 434.989 4.683 0 50 IJAA O=C(/C=C/c1cccs1)N(Cc1ccc(OC[C@@H]2CCOC2)cc1)Cc1cccnc1 12247636 KZEUBGVSMGFVRQ-DGSRBQDKSA-N 434.561 4.801 0 50 IJAA Cc1cccc(-n2cc(CN3CCC(C(=O)N4CCCC4)CC3)c(-c3cccc(F)c3)n2)c1 12457779 PAWAXTMSORQDPM-UHFFFAOYSA-N 446.570 4.821 0 50 IJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCC(=O)c2ccccc2)CC1 12591554 NUCILQDJYNNGSS-UHFFFAOYSA-N 441.955 4.718 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN([C@H](C)CCc3ccccc3)CC2)c1 14976951 OIBDANNNBMZSHA-OAQYLSRUSA-N 436.596 4.796 0 50 IJAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1F)C(Cl)(Cl)Cl 15777190 RFKGTDLOTHLXMQ-HNNXBMFYSA-N 434.751 4.547 0 50 IJAA Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)Nc3ccc4c(c3)OCCO4)c2c1 16392061 XNZPQWVVQPUEFK-UHFFFAOYSA-N 440.455 4.962 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 17098437 VAFLIWGNGCIQOP-JKSUJKDBSA-N 433.501 4.951 0 50 IJAA O=C1Nc2ccccc2/C1=C\c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 31829611 WUKFKUYQNDHWIO-QGOAFFKASA-N 444.288 4.641 0 50 IJAA Cc1oc(CN(C)C(=O)[C@@H](C)SCc2ncc(-c3ccc(Cl)cc3)o2)cc1C(=O)O 170672146 XEKIBOIOKMUFOS-CYBMUJFWSA-N 448.928 4.875 0 50 IJAA CC(C)OCc1nc([C@H](C)NC(=O)[C@@H](C)Sc2ccnc3cc(Cl)ccc23)no1 461377328 IWBRPFYJHDLFFT-QWHCGFSZSA-N 434.949 4.554 0 50 IJAA Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N1CC[C@H](Oc2ccncc2)C1 469442977 PXDGJDJUWIGWGZ-INIZCTEOSA-N 441.940 4.651 0 50 IJAA O=C(N[C@@H]1CCCN(C(=O)c2cc(-c3ccc(F)cc3)on2)C1)c1ccc2ccccc2c1 474751664 CCQNEAXSFPXUDA-JOCHJYFZSA-N 443.478 4.669 0 50 IJAA CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCC[C@H](c2ccccc2)C1 489657753 AWUFSMCWBNYCQP-UWDQQESISA-N 431.580 4.694 0 50 IJAA Cc1cccc(N2CCC(NC(=O)CCCc3nc(-c4ccccc4Cl)no3)CC2)c1 670434367 XYDXFJSJYUEVJM-UHFFFAOYSA-N 438.959 4.806 0 50 IJAA CN(C(=O)c1ccc(F)c2cccnc12)[C@H]1CC[C@@H](NC(=O)c2coc(C(F)F)c2)CC1 1875327472 YQGSBUMOBBNLMB-GASCZTMLSA-N 445.441 4.718 0 50 IJAA O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 2315983 DDNQDYSTEOMKAQ-UHFFFAOYSA-N 441.940 4.563 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2c[nH]c3ccccc23)C1)N1CCN(Cc2ccccc2)CC1 11934342 GBRDIYHRTBWTSG-DEOSSOPVSA-N 444.623 4.505 0 50 IJAA Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3c(=O)[nH]cnc32)cc1 12462147 LXEWYMPPPMUOJG-UHFFFAOYSA-N 443.532 4.981 0 50 IJAA biogenic,in-vitro CCN(Cc1ccc(OC)c(COC)c1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 12507474 ZATXUMBDPARCMZ-XMMPIXPASA-N 440.628 4.627 0 50 IJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCOc2ccccc2)CC1 12715774 SUKBEYHKHSGSDQ-UHFFFAOYSA-N 429.944 4.524 0 50 IJAA OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 15063165 KMHWTKOGRWQJEK-UHFFFAOYSA-N 425.532 4.885 0 50 IJAA CCCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1cccc(C(F)(F)F)c1 16382557 FBFWBVOTAMCOLH-IBGZPJMESA-N 433.430 4.761 0 50 IJAA Cc1sc2[nH]c(=S)n(NC(=O)CSCc3ccc(F)cc3Cl)c(=O)c2c1C 19639602 JGVLCKSUYDKANO-UHFFFAOYSA-N 443.978 4.533 0 50 IJAA Fc1cccc(Cc2noc(CN3CCC[C@@]4(CCCN(Cc5ccccc5)C4)C3)n2)c1 55052791 BTKCGRVZVRMROA-AREMUKBSSA-N 434.559 4.678 0 50 IJAA CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC1(c2cccc(Br)c2)CC1 170636629 LEPYHODAFWLRIT-FQEVSTJZSA-N 425.326 4.519 0 50 IJAA COc1ccc(NCc2ccc(-c3ccccc3Br)s2)cc1OCC(N)=O 237346747 PDZRRXVFMJJNAE-UHFFFAOYSA-N 447.354 4.662 0 50 IJAA O=C(N[C@H]1CCc2cc(Cl)ccc21)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 446506936 RIAGHLCMXIBLJF-DLBZAZTESA-N 435.837 4.553 0 50 IJAA Cc1nnc2n1CCC[C@@H]2NC(=O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12 1875254396 WNASYFFELKIXRR-DEOSSOPVSA-N 448.530 4.857 0 50 IJAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N(C)[C@@H]1CCCC[C@@H]1C)C(=O)OC2 1875264423 HFJZIMCOPDIHER-WGWKUZNNSA-N 429.557 4.686 0 50 IJAA CCCc1cc(N2CC3(CCC(NC(=O)[C@H]4CC45CC(C)(C)C5)CC3)C2)nc(Cl)n1 1875338128 OEOPSXOFLPKVGF-GOSISDBHSA-N 431.024 4.774 0 50 IJAA C=CC(=O)Nc1ccc(C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 2325882726 WDUVXSIIFXCZCO-SFHVURJKSA-N 427.504 4.897 0 50 IJAA COc1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2-c2ccccc2)c1 706000 CCUMBMVWYPLWRI-GOSISDBHSA-N 444.560 4.912 0 50 IJAA CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)cc1 1052829 NLJAWFLLLXYANI-UHFFFAOYSA-N 435.505 4.580 0 50 IJAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2C)cc1 1145141 UOQPABYJIWMHHW-UHFFFAOYSA-N 431.359 4.686 0 50 IJAA CSc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 1149242 LBSICHFHQMAYEQ-UHFFFAOYSA-N 446.981 4.896 0 50 IJAA O=C(N[C@H](CSCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2392290 AKXYVGAAQGLAMD-HSZRJFAPSA-N 433.529 4.912 0 50 IJAA O=C(N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1 3130852 RZEMEMIAHXQSJQ-CQSZACIVSA-N 437.179 4.753 0 50 IJAA CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1 9347901 PIEMAKWMQOKSEB-UHFFFAOYSA-N 440.341 4.713 0 50 IJAA Fc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2C1CCN(Cc2ccccn2)CC1 11908929 BNKZJOZSSBGHQP-UHFFFAOYSA-N 430.483 4.803 0 50 IJAA Cc1ccc(C(=O)NC[C@H](C)Oc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1 12149028 IIRJCVIMSPNQHC-QHCPKHFHSA-N 443.591 4.515 0 50 IJAA Cc1ccccc1CCC(=O)N1CCC[C@H](CCC(=O)NCc2ccccc2Cl)C1 12442752 BWXSOWHXCHKATM-HXUWFJFHSA-N 426.988 4.916 0 50 IJAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCc1cc2ccccc2[nH]1 12708194 NDXQQXNQHSFWBD-UHFFFAOYSA-N 434.927 4.923 0 50 IJAA CC(C)N1CC[C@H](NCC(=O)Nc2ccnn2C2CCCC2)[C@H]1c1ccc(Cl)c(F)c1 225420463 MPAJUUVDBCZPTE-NZQKXSOJSA-N 447.986 4.543 0 50 IJAA COc1ccc(-c2noc([C@@H](NC(=O)c3cc(-c4ccc(OC)cc4)on3)C(C)C)n2)cc1 227156523 VJCGDJIBBNCHDX-NRFANRHFSA-N 448.479 4.536 0 50 IJAA CCOc1ccc([C@@H]2C(C(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)=C(C)Nc3ncnn32)cc1 245312283 STFDJZNEOSYWML-WWTKIRLPSA-N 438.572 4.970 0 50 IJAA Cc1ccc(Cl)c(O[C@H](C)C(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c1 252477465 OJRFCEPMWYCCKK-MNEFBYGVSA-N 449.925 4.821 0 50 IJAA COc1ccccc1N(Cc1cc(-c2ccccc2)no1)S(=O)(=O)c1cccs1 492082402 RJKHQLVKJMLBTR-UHFFFAOYSA-N 426.519 4.807 0 50 IJAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3c[nH]c4cccc(C(=O)O)c34)nc2-c2ccccc2)o1 1776111905 WVYYDQHKDNEJNI-UHFFFAOYSA-N 427.416 4.557 0 50 IJAA O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)NC1CCC(c2ccc(F)cc2)CC1 1875334370 LFOQJSODAUWFPF-UHFFFAOYSA-N 426.460 4.670 0 50 IJAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(C)cc2)cc1 854517 GHKRFQUQCVQLNE-UHFFFAOYSA-N 440.590 4.859 0 50 IJAA CCc1nnc2sc(-c3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)nn12 1065244 YEKPXJWWLSQTHM-UHFFFAOYSA-N 435.553 4.730 0 50 IJAA COc1ccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3)n2C)cc1 1109007 BCSJCYLUYKSCRS-UHFFFAOYSA-N 449.001 4.641 0 50 IJAA CC[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6nc(C)cc6C)o5)nc4c23)C1 2789957 MAMYBQVQLITYNL-OAHLLOKOSA-N 432.553 4.976 0 50 IJAA COc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1CO 4696762 OMMOUKYGZUMZAN-UHFFFAOYSA-N 428.525 4.674 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)cc1Cl 11664050 KSGLVRJMXPOYNE-MRXNPFEDSA-N 426.948 4.856 0 50 IJAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)CCc2scnc2C)C1 12386612 SOGSHBPGQOUKOU-QQRRWSATSA-N 426.582 4.660 0 50 IJAA CN(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1n[nH]c2c1CCCC2 12439849 HMWCLRFMZHRHGB-UHFFFAOYSA-N 441.535 4.502 0 50 IJAA CC(C)C[C@]1(C2CCN(Cc3ccccc3)CC2)NC(=O)N(CCc2cccs2)C1=O 14988766 OGXDQJQTAAQMKZ-RUZDIDTESA-N 439.625 4.540 0 50 IJAA C[C@@](CCc1ccc(O)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 226771913 NKIIIPVKQGJKTD-SANMLTNESA-N 431.488 4.707 0 50 IJAA Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)N1CCN(C2CCCC2)CC1 467279662 SRVLUCNWTCKQGR-UHFFFAOYSA-N 440.975 4.993 0 50 IJAA C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1 470861794 ZJDUQOGUKHTWJD-VIFPVBQESA-N 427.275 4.703 0 50 IJAA O=C(/C=C/c1cccc(-c2ccc(Cl)cc2)c1)N[C@H](Cc1ccccc1)c1nc(O)n[nH]1 1454666091 FLYVQMFRRCUOAY-UBLKFNIESA-N 444.922 4.944 0 50 IJAA Cc1c(NC(=O)N[C@@H](CCc2ccccc2)CC(F)(F)F)nnn1Cc1ccccc1F 1875336405 CVIFYNYIGZCFFA-SFHVURJKSA-N 449.452 4.849 0 50 IJAA Cc1sc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(C(N)=O)c1C 656127 JPSQXBBUJWCXRV-UHFFFAOYSA-N 445.500 4.660 0 50 IJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 839833 DLGSVCWRMHGDMM-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1 1088262 OXYSCILTEJNMJD-UHFFFAOYSA-N 434.492 4.899 0 50 IJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)COc1ccc(Br)cc1 1182297 QVULFCPBNLWOLF-UHFFFAOYSA-N 437.297 4.509 0 50 IJAA COCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(Cl)cc1 2838104 KHLLHPPFGVLMIU-UHFFFAOYSA-N 437.352 4.629 0 50 IJAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 8455752 ABVIEQCPXIOJDM-HOTGVXAUSA-N 431.485 4.645 0 50 IJAA Cc1cc(C)nc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1 8782609 YHMMZEHQBKYIOQ-UHFFFAOYSA-N 435.709 4.600 0 50 IJAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 12152483 MXGRIADJFGGDQW-UHFFFAOYSA-N 444.564 4.634 0 50 IJAA COc1ccc(-c2n[nH]cc2CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)cc1 12307198 FDNPSDRURSERLJ-SFHVURJKSA-N 436.531 4.855 0 50 IJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@H](C)COc2ccccc2)CC1 14980579 VLXQEEVKZVAETN-LJQANCHMSA-N 449.555 4.640 0 50 IJAA Cc1ccc(C(=O)N/C(=C\c2cccc(Br)c2)C(=O)N2CCCCC2)cc1 22033001 MKLQFLZNQHFDGE-HKWRFOASSA-N 427.342 4.541 0 50 IJAA CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225541871 YNUQUMPTFKYNOK-UHFFFAOYSA-N 437.005 4.681 0 50 IJAA O=S(=O)(NC[C@@H](c1ccc(F)cc1F)N1CCCC1)c1ccc(-c2ccccc2)cc1 238936977 SRKRDYMEODCGPI-DEOSSOPVSA-N 442.531 4.747 0 50 IJAA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 263585828 MZVCRMSCCIGCLC-KRWDZBQOSA-N 446.842 4.824 0 50 IJAA biogenic Cc1ccc(N2CCN(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CC2)cc1 752468271 RRWKBYHREKTKGU-UHFFFAOYSA-N 429.524 4.993 0 50 IJAA CN(C(=O)c1cc2ccccc2n1Cc1ccccc1)[C@H]1CCN(c2ccccc2F)C1=O 1875257874 IMCVNUGMDVPZTD-DEOSSOPVSA-N 441.506 4.706 0 50 IJAA O=C(NC[C@@H](Cc1ccccc1)c1ccccn1)N[C@@H]1CCc2ccccc2-n2ccnc21 1875318593 UUGDOYIHNRFWAC-ISKFKSNPSA-N 437.547 4.580 0 50 IJAA O=C(N[C@@H]1CCCC[C@H]1CNC(=O)[C@@H](F)CC1CCCCC1)c1cc2c(o1)CCCC2 2325824948 WVFFPIUWDFDYNM-PCCBWWKXSA-N 432.580 4.872 0 50 IJAA COc1ccc(C)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 732255 VKZSLFOXUDARDG-UHFFFAOYSA-N 444.560 4.906 0 50 IJAA O=C(NCc1cccnc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 1214140 XELMLWONEGVQNO-HUUCEWRRSA-N 435.837 4.522 0 50 IJAA CCCCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N2c2ccccc2)cc1OC 2087433 DLBORIFYIOEVGC-GZTJUZNOSA-N 445.313 4.734 0 50 IJAA COc1ccc(Br)cc1C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C 2218881 BSDJKEHRZHZLOD-UHFFFAOYSA-N 437.297 4.752 0 50 IJAA Cc1nnc(Sc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)s1 8816798 OWBNYASVVDYHHD-UHFFFAOYSA-N 429.481 4.948 0 50 IJAA COc1cc(OC)c(OC)cc1CN1CCC[C@H](C(=O)c2cccc(OC(C)C)c2)C1 12582173 OHONSTAIOAERGI-IBGZPJMESA-N 427.541 4.595 0 50 IJAA CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 16447551 QLRPFFAIWMVYTO-UHFFFAOYSA-N 449.595 4.810 0 50 IJAA CN(C[C@@H]1CCCCO1)C(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 20859717 YXBFCDACZSHYAS-NRFANRHFSA-N 435.008 4.767 0 50 IJAA CCOc1cc(N2CCN(C(C)C)CC2)ccc1NC(=O)c1cc(SC)ccc1C 170606067 RAXCIUAQQQFIEK-UHFFFAOYSA-N 427.614 4.898 0 50 IJAA CC(C)c1cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)on1 1857705652 PGUOSASTZLFUGE-OAQYLSRUSA-N 425.573 4.510 0 50 IJAA C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)c1ccccc1 670115 BBGWKVUFKDYANS-CQSZACIVSA-N 433.847 4.569 0 50 IJAA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1cccc(C(C)=O)c1 877550 UOYCCCUFTMNQDA-IBGZPJMESA-N 433.537 4.711 0 50 IJAA COc1cc(C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3C)cc2)cc(OC)c1OC 959507 CXHNTEWEFWUFLI-UHFFFAOYSA-N 435.476 4.801 0 50 IJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1 2810681 FOPHVHOESONGOX-UHFFFAOYSA-N 439.021 4.670 0 50 IJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)cc1 2879134 FNHZLSDIPJVZGM-UHFFFAOYSA-N 444.940 4.734 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cccc(Cl)c3)C2)c(OC)c1 12459606 QXRQPFZHLNKABJ-GOSISDBHSA-N 430.976 4.666 0 50 IJAA O=C(NCc1ccccn1)c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)cc1 12460098 HTDYMPWCPLMWJU-RMKNXTFCSA-N 427.548 4.568 0 50 IJAA COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)/C=C/c1ccc(F)cc1 14986561 WYFWUWYFRQQOLQ-KPKJPENVSA-N 441.528 4.714 0 50 IJAA Cn1c(SCC2CCCCC2)nnc1[C@H](Cc1ccccc1)NC(=O)c1ccccn1 15003080 ONTKWRXMNDOSIN-NRFANRHFSA-N 435.597 4.596 0 50 IJAA COc1ccc([C@@H](NCc2ccc(NC(C)=O)cc2)C(F)(F)F)cc1Br 253421539 XKHIVMYXASOKHJ-QGZVFWFLSA-N 431.252 4.809 0 50 IJAA CCn1cc([C@H]2CN(Cc3c(-c4ccc(Cl)cc4)nc4sccn34)CCO2)cn1 484735160 GAGLWAQSQRNPGU-LJQANCHMSA-N 427.961 4.506 0 50 IJAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 1174134 CEUVXZCGAPCPOV-HNNXBMFYSA-N 447.874 4.877 0 50 IJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1F 2308523 SSZHPYJNLKCDFU-UHFFFAOYSA-N 427.888 4.858 0 50 IJAA O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1 4844947 FXDKNJFEVDFYBL-UHFFFAOYSA-N 438.656 4.870 0 50 IJAA COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccc(C)cc4)c3C)noc1-2 8592942 QJMYBFFSSVLLIJ-UHFFFAOYSA-N 442.519 4.871 0 50 IJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN([C@@H]2CCSC2)CC1 11881436 XNYMGECCKLJTOT-CTNGQTDRSA-N 432.630 4.788 0 50 IJAA CC(=O)c1ccccc1C(=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 11933150 MAMOOKFHLBZJTI-GOSISDBHSA-N 433.533 4.504 0 50 IJAA COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)C1(c2ccccc2)CC1 12218995 MRISVVFKCAABSA-UHFFFAOYSA-N 437.565 4.593 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2nc3ccccc3[nH]2)CC1 15063858 GXIGOHWENGWMRA-UHFFFAOYSA-N 445.485 4.970 0 50 IJAA CCCn1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 15073943 LJZTWGUFBHESBC-QHCPKHFHSA-N 433.556 4.782 0 50 IJAA Cc1noc(C)c1COc1cccc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)c1 20617724 PUMQWQMMPYPLBA-UHFFFAOYSA-N 430.508 4.984 0 50 IJAA O[C@@H](c1cccnc1)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 23153361 SDNVSIFOXRTLNZ-AREMUKBSSA-N 440.547 4.590 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N(CC3CCC3)[C@H](C)CO)c12 435847392 SVRAIYGUBHKFCE-CYBMUJFWSA-N 447.457 4.840 0 50 IJAA O=C(N[C@@H]1CCCN(C(=O)c2ncoc2-c2ccc(F)cc2)C1)c1ccc2ccccc2c1 472339807 UGNWHTZMYPLUDO-JOCHJYFZSA-N 443.478 4.669 0 50 IJAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(C)[C@@H]3C[C@@H]4CC(=O)N(C)C[C@@H]4C3)c2c1 1529192196 RKEJPRNIUHLZSN-HSALFYBXSA-N 446.547 4.827 0 50 IJAA C[C@]1(n2nc(C3CCCC3)nc2-c2cc3c(s2)CCCCCC3)CCS(=O)(=O)C1 1875348431 QGJXIZSDAYXYET-QFIPXVFZSA-N 433.643 4.857 0 50 IJAA COc1cc2c(cc1OC)C1(CCN(C(=O)Nc3cccc(SC)c3)CC1)OCC2 2356144712 JOCCBXNTHWNACD-UHFFFAOYSA-N 428.554 4.522 0 50 IJAA CC(=O)c1cc(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cs1 11772739 MIUVNEGIQAZKSS-IBGZPJMESA-N 425.529 4.648 0 50 IJAA O=C(CCC1CCN(C2CSCCSC2)CC1)NCc1cccc(C(F)(F)F)c1 12582157 WYDUHGYAYLLKQC-UHFFFAOYSA-N 446.604 4.662 0 50 IJAA CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCC(c1ccccc1)c1ccccc1 20539113 XXZHCJOHAXYHDM-UHFFFAOYSA-N 432.955 4.611 0 50 IJAA c1cnc(Oc2ccc(CN(Cc3cccnc3)Cc3ccc4c(c3)OCO4)cc2)nc1 55393364 XXOLSOWTYYTEHK-UHFFFAOYSA-N 426.476 4.595 0 50 IJAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc(F)c2)[C@@H]1C(=O)c1ccccc1 222204665 ATKPPXARVSMIPU-MZLPPYGWSA-N 430.475 4.631 0 50 IJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 239105263 IDIUWGASGGLCDL-RNIPGJKVSA-N 439.533 4.832 0 50 IJAA COc1ccc([C@H](NCc2ccc(NC(C)=O)cc2)C(F)(F)F)cc1Br 253421538 XKHIVMYXASOKHJ-KRWDZBQOSA-N 431.252 4.809 0 50 IJAA CCn1c(-c2nnc(O)c3ccccc23)nnc1N1Cc2ccccc2[C@H](c2ccccc2)C1 460296128 LRQYGWVKSKJUNW-QHCPKHFHSA-N 448.530 4.766 0 50 IJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H]([C@H]4CCCO4)C3)c12 1875317521 ANXFIHFLEZPIMH-HNAYVOBHSA-N 445.441 4.858 0 50 IJAA CC1(C)CCC(F)(F)C[C@H]1C(=O)N1CCC([C@@H]2CCCN(c3cnc(F)cn3)C2)CC1 1875337300 WKYWLKRXACMUNJ-MSOLQXFVSA-N 438.538 4.532 0 50 IJAA CC(=O)Nc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1Cl 856474 FOUTVZAWZOKEPP-MXXWWZHRSA-N 442.902 4.695 0 50 IJAA COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br 1004055 QNTXCGMBPCNHIU-UHFFFAOYSA-N 431.330 4.773 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccncc1 1077007 SARYHHMXFYERQI-UHFFFAOYSA-N 445.548 4.670 0 50 IJAA COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)c(Cl)c1Cl 1128771 NLJOJZOXACGHPJ-UHFFFAOYSA-N 425.131 4.874 0 50 IJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 1133694 IIKHXVFEDWGUHS-UHFFFAOYSA-N 435.332 4.827 0 50 IJAA CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc2cccc(OC)c2o1 2859459 OEPVUUSVYXPUGZ-GDBMZVCRSA-N 428.558 4.507 0 50 IJAA O=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 8994556 LGMILTZUWSFISV-UHFFFAOYSA-N 433.515 4.980 0 50 IJAA C[C@@H](Cc1ccsc1)NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1 11912973 NDVUTPKMYKUNGF-FQEVSTJZSA-N 449.620 4.955 0 50 IJAA O=c1c2c3c(sc2ncn1CCc1c[nH]c2ccccc12)C[C@@H](NC1CCCC1)CC3 12161952 NDCOXSXZKLKPOA-SFHVURJKSA-N 432.593 4.572 0 50 IJAA COc1ccc([C@@H](CNC(=O)c2nc(-c3cccs3)no2)Cc2ccccc2)cc1OC 12371226 UZCPHAZHUHUVRN-GOSISDBHSA-N 449.532 4.572 0 50 IJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCC[C@@H](c2nncn2C)C1 14974294 HZGMBOUTXUFDRL-GOSISDBHSA-N 448.521 4.634 0 50 IJAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1cccc(-n2cccn2)c1 14985797 JLAAJVRIGVJLBV-OAQYLSRUSA-N 442.485 4.562 0 50 IJAA O=C([C@@H]1C[C@@H]1c1cccnc1)N(Cc1cccc(Br)c1)CC1(O)CCCCC1 170607639 KMGOHDMFTZAZMT-NHCUHLMSSA-N 443.385 4.672 0 50 IJAA CCCC[Sn](CCCC)(CCCC)c1ccnc(C(=O)OC)c1 196683407 MCUWIXCWQPYIMC-UHFFFAOYSA-N 426.189 4.924 0 50 IJAA CCNC(=O)c1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccc(OC)cc1 1775964914 LJPXWBGUSXXBHO-UHFFFAOYSA-N 429.472 4.797 0 50 IJAA C[C@@H]1CCc2nc(Cl)[nH]c(=NC[C@H]3CCCN(C(=O)C4CC(C)(C(C)(C)C)C4)C3)c2C1 1875337981 LCYDRKHOHYMVON-BNJHMYSUSA-N 447.067 4.790 0 50 IJAA C[C@H]1CCc2nc(Cl)[nH]c(=NC[C@H]3CCCN(C(=O)C4CC(C)(C(C)(C)C)C4)C3)c2C1 1875337984 LCYDRKHOHYMVON-XLEKKICBSA-N 447.067 4.790 0 50 IJAA O=C(Nc1nc2c(s1)CC1(CCOCC1)CC2)[C@@H]1CCCN1Cc1ccc(Cl)cc1 1875357259 YSMGDSMWPXGKMP-IBGZPJMESA-N 446.016 4.685 0 50 IJAA Cc1ncnc(-c2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)c1Br 2325820077 ZPRKJQRYBHRNMQ-NWDGAFQWSA-N 436.107 4.631 0 50 IJAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1 1105775 RMYXDHJUWXSPPI-UHFFFAOYSA-N 432.428 4.996 0 50 IJAA aggregator,biogenic Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 1112359 ITGAAGWTXOSHQF-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1ccc(Cl)c(Cl)c1 1125320 AUUKHLXGGUEYKK-UHFFFAOYSA-N 427.243 4.922 0 50 IJAA CC1=CC[C@H](C(=O)O)[C@@H](C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)C1 1137430 IHPUGLFJETVAQS-IRXDYDNUSA-N 446.425 4.953 0 50 IJAA CCSc1nnc2c(n1)O[C@H](/C=C/c1ccco1)Nc1ccc(Br)cc1-2 1160129 LASOUKDWMDXYFN-PMGBHYCQSA-N 431.315 4.850 0 50 IJAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1Cc1ccc(F)cc1 1446143 BYRFKRUGSJPDKV-FGZHOGPDSA-N 425.843 4.739 0 50 IJAA CCCCOc1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1Br 1777613 GTMOHWQRMMKYOS-UHFFFAOYSA-N 438.318 4.906 0 50 IJAA CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1Cl)Nc1ccccc1-2 2978310 ONDRQHUOBZNJHU-SFHVURJKSA-N 430.917 4.824 0 50 IJAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1 3129825 GAZDTGKGMIXORS-CQSZACIVSA-N 437.179 4.753 0 50 IJAA O=C(N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1 3130853 RZEMEMIAHXQSJQ-AWEZNQCLSA-N 437.179 4.753 0 50 IJAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCCc3cccc(F)c3)CC2)cc1 11912460 CTCZIWZISOIHKU-UHFFFAOYSA-N 447.554 4.644 0 50 IJAA O=C(c1cccnc1)[C@H]1CCCN(C(=O)c2ccc3oc(CCc4ccccc4)nc3c2)C1 12481853 KKAOPPHSEQFRPV-QFIPXVFZSA-N 439.515 4.743 0 50 IJAA CCC(=O)N[C@H](c1nnc2n1CCN(Cc1cccc(-c3ccccc3C)c1)CC2)C(C)C 14988815 GTDVXILVRKNINQ-SANMLTNESA-N 445.611 4.535 0 50 IJAA C[C@]1(Cc2ccccc2)OC(=O)N2CCN3C(=O)O[C@](C)(Cc4ccccc4)[C@@]3(C)C=C21 15319092 CFNIYDDQVPAUMY-TWJOJJKGSA-N 432.520 4.550 0 50 IJAA COc1ccc(-c2noc(CN3CCC[C@H](c4ccc(Cl)cc4)C3)n2)c(OC)c1OC 20777963 QCVBKHFIMVZMTL-INIZCTEOSA-N 443.931 4.795 0 50 IJAA CC(C)NC[C@H](O)COc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 96028161 YAYVVEOANXNJHP-DEOSSOPVSA-N 427.548 4.944 0 50 IJAA O=C(CCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 239159561 MIUNNSDNXBZMPS-RMTNWFQTSA-N 447.362 4.545 0 50 IJAA CCOC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 245227671 SHYRRKJDDPPDAL-JQJKNKOQSA-N 435.998 4.779 0 50 IJAA COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC3(CCOCC3)C2)cc1 461016073 WZLMFUCUGDYOJL-UHFFFAOYSA-N 445.563 4.640 0 50 IJAA Cc1ccc(S(C)(=O)=O)c(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c1 2325709534 LNTVFRSPQVEHFY-UHFFFAOYSA-N 447.512 4.733 0 50 IJAA C[C@@H]1CC[C@H](NC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)[C@@H](C)N1 2325850316 URXAWBPLIDJWPQ-LPMFXHHGSA-N 434.462 4.608 0 50 IJAA Cc1cc(S(=O)(=O)Nc2ccccc2C)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 808531 YZMGTZSINMYRHA-UHFFFAOYSA-N 449.981 4.899 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(Cl)cc3)n2)cc1OC 1156543 VDXOMPZJJSKSNQ-UHFFFAOYSA-N 433.942 4.608 0 50 IJAA O=C(c1cccs1)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 2761519 FYAXBRKGBQGUMH-UHFFFAOYSA-N 425.362 4.868 0 50 IJAA CSc1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 2843614 GWAIWHSWFGUMNP-UHFFFAOYSA-N 440.590 4.935 0 50 IJAA CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 2872225 JZTCSPIWSRLPDH-UHFFFAOYSA-N 438.549 4.684 0 50 IJAA COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F 8437911 CNGCLFKQCUQPLB-UHFFFAOYSA-N 431.305 4.861 0 50 IJAA O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2ccc([C@H]3CCCCO3)o2)CC1 12302286 MHBRFHLZHOMHJG-HSZRJFAPSA-N 434.540 4.762 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1 12315404 ASMJXIDKPABPIX-SNAWJCMRSA-N 434.515 4.633 0 50 IJAA COc1cc(OC)c(NC(=O)[C@H](c2ccccc2)N2Cc3ccccc3C2=O)cc1Cl 13809665 LVXMRBGVLHVBKT-QFIPXVFZSA-N 436.895 4.693 0 50 IJAA CCn1nc(C(=O)N2CCCC2)c2c1CCN(Cc1ccc(-c3ccccc3Cl)o1)C2 14755544 UUBOBPVDMYPHLH-UHFFFAOYSA-N 438.959 4.611 0 50 IJAA Cc1cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1Cl 55535525 OSBCKVWSHVNSJA-UHFFFAOYSA-N 449.982 4.988 0 50 IJAA C[C@H]1CN(C(=O)Nc2cnn(-c3cccc(C(F)(F)F)c3)c2)C[C@@H](c2ccccc2)O1 170638260 IOALYDHLWDOGPW-YWZLYKJASA-N 430.430 4.885 0 50 IJAA C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1 230840051 MZPVEMOYADUARK-UHFFFAOYSA-N 427.504 4.532 0 50 IJAA CC(=O)Nc1cccc([C@H](C)OC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)c1 252516101 QCRINRPYCNDIIK-IWMITWMQSA-N 434.458 4.560 0 50 IJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(OCc2ccccc2)c1 626962 FVNNNEAERJOBMH-UHFFFAOYSA-N 435.520 4.627 0 50 IJAA CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)nc2c1 718533 FQAGITIKASSYGN-UHFFFAOYSA-N 427.860 4.860 0 50 IJAA COc1ccc(Cl)cc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1119115 GVNMRLDFUWZYFG-UHFFFAOYSA-N 429.895 4.886 0 50 IJAA O=S(=O)(c1ccccc1)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1 6161615 VQYATVNWIKJTTI-UHFFFAOYSA-N 434.605 4.585 0 50 IJAA COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2ccc(C)cc2C)CC1 8599794 SCBHSXJHWCNAPB-UHFFFAOYSA-N 425.916 4.725 0 50 IJAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1OC 12193223 LZDMZYNUJSSQGG-IBVKSMDESA-N 446.503 4.963 0 50 IJAA O=C(Nc1ccc2c(c1)CN(C(=O)Nc1ccc3c(c1)OCO3)CC2)c1ccccc1Cl 12373798 YFDFHWVMIVQKTN-UHFFFAOYSA-N 449.894 4.911 0 50 IJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CSc3ccccc3)cc2)c1 16194105 ZRJJXMYUBGUEBE-UHFFFAOYSA-N 435.501 4.804 0 50 IJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CC3(CC(=O)O)CCCC3)c2C(N)=O)C1 17099177 XORXROQYLMEZPP-AWEZNQCLSA-N 434.602 4.752 0 50 IJAA COCCCN(Cc1cc2ccc(SC)cc2nc1N(C)C)C(=O)c1cccc(F)c1 20601731 IRRLQOCUSZJOFC-UHFFFAOYSA-N 441.572 4.841 0 50 IJAA COc1cc(CNC(=O)CCCCCCC(C)C)c(I)cc1O 27644862 WPVUDCLXIKWQHK-UHFFFAOYSA-N 433.330 4.618 0 50 IJAA in-vitro Cc1noc(C)c1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 77351967 IKJJLXBFQRNKTR-HXUWFJFHSA-N 442.519 4.931 0 50 IJAA CCn1ccnc1[C@@H]1CCCCN1c1nc(-c2cnccn2)nc2sc3c(c12)CCCC3 225478907 YRGZMJSWRIVEPT-SFHVURJKSA-N 445.596 4.975 0 50 IJAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1cccnc1)CC(=O)O3 254870166 NQPLFOMDCWKAHF-JXFKEZNVSA-N 449.503 4.710 0 50 IJAA biogenic 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]4CC(=O)[C@@]23C)O[C@]12CC[C@@H](C)CO2 257357880 QOLRLLFJMZLYQJ-VLESBSSRSA-N 430.629 4.973 0 50 IJAA CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc3cccnc13)c1cn(C(C)C)c3cccc(c13)N2 263585413 IHWNONWYHAKRGW-QHCPKHFHSA-N 436.515 4.971 0 50 IJAA biogenic Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 755863749 ANCDAPCFJRNJQB-UHFFFAOYSA-N 430.570 4.641 0 50 IJAA O=C(NC[C@@H](O)c1cc2ccccc2s1)[C@@H](c1ccccc1)n1cnc2ccccc21 1875261194 VESWWUQUSSHOEF-ZJSXRUAMSA-N 427.529 4.690 0 50 IJAA O=C(Nc1ccc(C(F)(F)F)nc1O)N1CCC[C@@H]1c1ccc(Br)s1 1875391805 KLJCBKCFNLSASM-SECBINFHSA-N 436.253 4.999 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 866525 KXKLLPGYCJYKGF-MLGOLLRUSA-N 436.415 4.586 0 50 IJAA COC(=O)c1c(N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 2666991 VVUHGIQMPCZDHE-MRXNPFEDSA-N 441.808 4.684 0 50 IJAA CCOC(=O)N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3130871 YHBOZYFBKLJSRQ-SECBINFHSA-N 439.579 4.722 0 50 IJAA CCOc1ccccc1N1C(=O)c2ccc(-c3nc4cc(Cl)ccc4c(=O)o3)cc2C1=O 9428088 DRIRWMSRUVGJGK-UHFFFAOYSA-N 446.846 4.708 0 50 IJAA COc1cccc(CNCc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)c1 11663324 NCBVXMTUFBVERE-UHFFFAOYSA-N 440.975 4.692 0 50 IJAA Cc1ccc2nc(CN3CCCC[C@@H]3c3nccs3)nc(N3CCSCC3)c2c1 12079162 SJYRLKLQODEVNO-LJQANCHMSA-N 425.627 4.675 0 50 IJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccccn2)CC1 12152598 AZOVAZFQBWILAZ-XMMPIXPASA-N 437.584 4.878 0 50 IJAA Cc1ccccc1CN1C[C@@H]2C[C@@H](C3=Cc4cc(Cl)ccc4OC3)N3CCC[C@@]23C1=O 12587851 YKXPTGYOGVSDDI-KJOQGJGQSA-N 434.967 4.690 0 50 IJAA COc1ccccc1OCC(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 16285870 CWNBJHZAKJDOKR-UHFFFAOYSA-N 434.536 4.868 0 50 IJAA Cc1scc(C(=O)Nn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)c1C 17095570 LPERHAVPOPMWFB-UHFFFAOYSA-N 427.576 4.774 0 50 IJAA CN(C[C@H]1CCCCO1)C(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 20859722 YXBFCDACZSHYAS-OAQYLSRUSA-N 435.008 4.767 0 50 IJAA CN(C)c1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(Cl)c3)C2)c1 252499128 RVUUCOZPKMBINH-HSZRJFAPSA-N 439.968 4.946 0 50 IJAA Cc1nc([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)[nH]c1C(=O)O 958748794 QZSNQECPIQVKGK-MRXNPFEDSA-N 431.492 4.545 0 50 IJAA NS(=O)(=O)c1ccc(N2N=C(/C=C/c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)cc1 861726 QWDYXQDOUWVAGM-NVFKUSHMSA-N 439.487 4.633 0 50 IJAA COc1ccc(C)cc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 1129276 YHDVQFYNVQYPBX-UHFFFAOYSA-N 438.549 4.531 0 50 IJAA CC[C@H]1CCc2c(sc3ncn4nc(-c5c(Cl)c(C(F)(F)F)nn5C)nc4c23)C1 2789529 NKDISOGYGSKRBU-QMMMGPOBSA-N 440.882 4.927 0 50 IJAA CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)Cc1ccccc1 2982998 UUPIFJZSLDRLQG-PXLXIMEGSA-N 441.483 4.886 0 50 IJAA O=C(CCc1ccccc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 11842958 OVFHYDSDPXEXLW-VWLOTQADSA-N 438.587 4.678 0 50 IJAA Cc1cc(N2CCN(C3CCCC3)CC2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 15839986 HRJFJIIEVCYDTO-UHFFFAOYSA-N 447.480 4.927 0 50 IJAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)no2)cc1 15859985 CJHKRMISPOKNCN-FQEVSTJZSA-N 425.554 4.615 0 50 IJAA COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4ccc(F)c(Cl)c4)ccc23)cc1 19962646 GMPVYEMSOYXSTD-UHFFFAOYSA-N 434.858 4.810 0 50 IJAA Cn1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c1C(=O)Nc1ccc(F)c(Cl)c1 20616270 QGUKHPCTIXPBGB-UHFFFAOYSA-N 425.222 4.510 0 50 IJAA CCC(CC)C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1 23429151 FUNVUVSTDAXOCE-VWLOTQADSA-N 442.623 4.586 0 50 IJAA CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21 59062597 NXTBLPPTZRPJCA-IBGZPJMESA-N 439.519 4.868 0 50 IJAA in-vivo FC(F)(F)c1cc(Br)ccc1N1CCN(c2ncnc3ccccc23)CC1 1458156336 IEMMJWMPACLXKX-UHFFFAOYSA-N 437.263 4.738 0 50 IJAA CC(C)c1ccc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)c1 1875343655 PSSPHDOYIGOIKQ-PZJWPPBQSA-N 443.531 4.746 0 50 IJAA COc1cccc(OC(F)(F)F)c1CNCc1c(OC)cccc1OC(F)(F)F 2325817140 SIPDRYINHMFMRO-UHFFFAOYSA-N 425.325 4.791 0 50 IJAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 673796 ARVDWRGCGHWDGE-UHFFFAOYSA-N 438.549 4.739 0 50 IJAA CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1141749 PGQMGQIPEKHDBO-UHFFFAOYSA-N 448.894 4.634 0 50 IJAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)cc(OC)c1OC 1420859 DSMBQMULATTZDV-OAHLLOKOSA-N 441.524 4.751 0 50 IJAA CCCCc1cc(=O)oc2c(C)c(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc12 2200254 VXJSXNWAVHKKLK-UHFFFAOYSA-N 426.465 4.689 0 50 IJAA Clc1ccccc1[C@H]1OCCOCCOCCOCCO[C@@H]1c1ccccc1Cl 4577030 ZWBDHJPYSSIFKP-FGZHOGPDSA-N 441.351 4.872 0 50 IJAA O=c1c2c3c(sc2ncn1CCc1ccccc1)C[C@H](N1CCc2ccccc2C1)CC3 11882341 GTVXKXNITAKNBP-JOCHJYFZSA-N 441.600 4.616 0 50 IJAA Cc1nc(NCc2ccc3c(c2)OCCO3)sc1-c1ccn(Cc2ccccc2F)n1 12150212 QQHMNOFYJKUPJU-UHFFFAOYSA-N 436.512 4.886 0 50 IJAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C(C)C 12152364 UOZACAMHNSCUDQ-UHFFFAOYSA-N 444.514 4.649 0 50 IJAA COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1ccnc2ccc(C)cc12 12574943 GRTKGIZSYGXBOW-UHFFFAOYSA-N 449.570 4.683 0 50 IJAA Cc1cc(C(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)no1 14956743 AGFBUZZYRGCGPJ-HXUWFJFHSA-N 439.519 4.830 0 50 IJAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(OC(C)C)c(CO)c3)C2)c1 15080660 IEGZOVGJSYYZCF-QFIPXVFZSA-N 425.569 4.848 0 50 IJAA CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1 95616591 KVQOGDQTWWCZFX-UHFFFAOYSA-N 429.612 4.620 0 50 IJAA in-vitro CC[S@](=O)c1ccccc1C(=O)Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1 195586078 AYQZAEXHZTVKKC-PMERELPUSA-N 425.460 4.888 0 50 IJAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]2C1 239358375 NEDSRNYMOAIJTG-COXVUDFISA-N 430.426 4.883 0 50 IJAA C[C@]12Cc3cnc4c5cccnc5nn4c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O 334162485 VDSIEYXGIAUGSQ-PQIVJZPRSA-N 430.596 4.986 0 50 IJAA O=C(NC[C@@H](O)c1ccc2ccccc2c1)N[C@@H](c1c[nH]c2ccccc12)C(F)(F)F 1875257913 CVNCKNRMERBBIN-RTWAWAEBSA-N 427.426 4.957 0 50 IJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NC[C@H](O)c1cccc(C(F)(F)F)c1 2325740706 RLZAVLASTPBCMJ-JCOOBLOPSA-N 446.400 4.895 0 50 IJAA CC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](C(=O)O)c3csc(Br)c3)o2)cc1 2325877626 WAMYNCVXUYCHTK-QGZVFWFLSA-N 448.294 4.529 0 50 IJAA C[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O 640212 WDYRQFPFHBBJBW-INIZCTEOSA-N 444.940 4.926 0 50 IJAA COc1ccc(-c2csc3ncn(Cc4ccc(Br)cc4)c(=O)c23)cc1 951914 JXPYMSTXCKVFSG-UHFFFAOYSA-N 427.323 4.944 0 50 IJAA Cc1cc(-c2noc(COc3ccc(I)cc3)n2)c2ccccc2n1 1426803 UYGLRHJBSBSBLW-UHFFFAOYSA-N 443.244 4.777 0 50 IJAA CCOC(=O)c1c(NC(=S)N[C@@H](C)c2ccc3c(c2)OCO3)sc2c1CCCCC2 2858779 UGLNRSBERQPRSV-ZDUSSCGKSA-N 446.594 4.970 0 50 IJAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@@H](NCc1cc(-c2ccccc2)on1)CC3 14996457 FMAJGLAGBZCWRK-KRWDZBQOSA-N 446.576 4.875 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(Cl)c(F)c2)CC1 15074663 HXTBINFYDJTDKP-UHFFFAOYSA-N 442.922 4.774 0 50 IJAA CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3F)c3ccccc32)cc1 16426226 KHOFQCHBUPRPFW-UHFFFAOYSA-N 444.462 4.827 0 50 IJAA O[C@@H](CN1CCN(Cc2ccc(Cl)cc2)CC1)Cn1c2ccccc2c2ccccc21 19865734 MEFLBDDXWJTFIR-QFIPXVFZSA-N 433.983 4.627 0 50 IJAA Cn1c(COC(=O)Cc2csc3ccc(Br)cc23)nnc1-c1ccccc1 225467326 OHZOIWXPUUELEX-UHFFFAOYSA-N 442.338 4.745 0 50 IJAA 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[C@]3(C)[C@@H]1[C@H]2C 257357941 QVZULXNXCIFMTL-GPQSFZFMSA-N 430.629 4.973 0 50 IJAA CCOc1ccc([C@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)cc1OC 494726757 JIOMOZHPKYUSOS-INIZCTEOSA-N 439.487 4.981 0 50 IJAA COc1cc(-c2nc(-c3cccc4[nH]ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526568 MIVBJKOLLOCLLB-UHFFFAOYSA-N 429.432 4.573 0 50 IJAA Cc1nc(-c2cc(C(=O)N[C@@H](c3ccccc3)c3ccc4nc[nH]c4c3)n(C)c2)cs1 2325729514 ZBZMVFPUXWRBRX-QHCPKHFHSA-N 427.533 4.853 0 50 IJAA O=C1Nc2ccccc2SC[C@@H]1CC(=O)N1c2ccccc2C[C@@H]1Cc1ccccc1 2325862466 UZWMJEWQUFNJNN-SFTDATJTSA-N 428.557 4.938 0 50 IJAA CC(C)N(C(=O)CSc1nc(=O)c2ccccc2n1-c1ccccc1)c1ccccc1 623997 UOZSYOVZQPFXCC-UHFFFAOYSA-N 429.545 4.919 0 50 IJAA O=C(c1ccccc1)c1ccc(OC(=O)c2ccccc2I)cc1 725194 WDJAMXNHIGIVTC-UHFFFAOYSA-N 428.225 4.741 0 50 IJAA CC(C)C[C@H](c1nc2c3c4c(sc3ncn2n1)CCCC4)N1C(=O)c2ccccc2C1=O 1061882 GDEZANJLINCVFP-QGZVFWFLSA-N 445.548 4.601 0 50 IJAA CCSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)N(C(C)=O)c1ccccc1-2 1120783 DKXFGKHTDPFQAA-LJQANCHMSA-N 430.892 4.887 0 50 IJAA COC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Cl 1185931 GQHPXRGKEGBAKT-DHDCSXOGSA-N 438.288 4.786 0 50 IJAA O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1cc(C(F)(F)F)ccc1Cl 9235721 OPSLZNRCKGICGF-UHFFFAOYSA-N 441.862 4.648 0 50 IJAA COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)Nc2ccc(C(C)=O)cc2)cc1 12380115 HDAUWXATGQEROV-HZHRSRAPSA-N 448.906 4.961 0 50 IJAA CCCc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C)c(-c3ccccc3)c2n1 54284485 ZHTXKZDEAWDEOR-UHFFFAOYSA-N 425.580 4.979 0 50 IJAA Cc1ccc(C23C[C@H]4C[C@@H](CC(NC(=O)N[C@@H](Cc5ccccc5)C(=O)O)(C4)C2)C3)cc1 100970200 BUVCHKAYHGCCLS-AEOZJRAESA-N 432.564 4.581 0 50 IJAA O=C(Nc1nnc2nc[nH]n12)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 816656144 HHBVSGJXUVTXLD-UHFFFAOYSA-N 431.459 4.587 0 50 IJAA CCCc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(Cn4ccnc4)c3)c12 1875254135 OVWXNOUREVKSBI-UHFFFAOYSA-N 427.464 4.932 0 50 IJAA C[S@](=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C4CC4)c23)cc1F 2325715666 DZKLXUFGOAKMEN-HKBQPEDESA-N 435.480 4.896 0 50 IJAA CC(C)c1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1 656159 CSOHRVMPFYWPLJ-UHFFFAOYSA-N 448.588 4.590 0 50 IJAA O=S(=O)(Cc1ccccc1)c1nc2ccccc2n1Cc1ccc(Br)cc1 1151405 WBPFHELBCWOMGF-UHFFFAOYSA-N 441.350 4.821 0 50 IJAA Cc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)no1 2261982 RKURDFRODCNZDK-JSGCOSHPSA-N 425.798 4.746 0 50 IJAA O=C(O)C(CCCCOCc1ccccc1)(CCCCOCc1ccccc1)C(=O)O 4532539 JCJOQHYCYDUHQR-UHFFFAOYSA-N 428.525 4.916 0 50 IJAA CC[C@H](NC(=O)[C@@]1(C)CC1(Br)Br)C12CC3CC(CC(C3)C1)C2 8454316 VSGHKYNDRFWKGI-QCDFSEFNSA-N 433.228 4.994 0 50 IJAA CCCN1CCC(N2CCC[C@H](C(=O)Nc3ccc(-c4cccc(OC)c4)cc3)C2)CC1 11933697 CMGGAJCRTYIQHR-QHCPKHFHSA-N 435.612 4.887 0 50 IJAA COc1ccc(-c2noc(CN3CCCC[C@H]3c3cccc(F)c3)n2)c(OC)c1OC 12577297 ZNYOKAHMKJGTGE-SFHVURJKSA-N 427.476 4.629 0 50 IJAA COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Cl 13880741 WLIMEABDPIMALC-VCHYOVAHSA-N 430.913 4.640 0 50 IJAA COc1ccc(-n2c(CNC(=O)C3CCCCC3)nnc2SCc2ccccc2)cc1 14992796 DTLMFCGQMUQXKV-UHFFFAOYSA-N 436.581 4.765 0 50 IJAA CCOc1cc(CNCCc2ccc(F)cc2)cc(Cl)c1OCC(=O)NC(C)(C)C 19922709 AAMIRHDJAQEQOF-UHFFFAOYSA-N 436.955 4.504 0 50 IJAA Cc1cc(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)cc(C)c1Cl 239235487 WBHQJCHHXFAAQF-PCPGVINSSA-N 447.918 4.734 0 50 IJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2C)c(OC)c1 328600773 ZRSTXFYDLNHQMC-JOCHJYFZSA-N 436.533 4.552 0 50 IJAA O=C(Nc1cccc(-c2ccc3c(c2)CCO3)n1)c1c[nH]c2ncc(Br)cc12 472093834 LQNWZAOZOIWTBN-UHFFFAOYSA-N 435.281 4.575 0 50 IJAA COc1cc([C@H]2CC(=O)n3nc(-c4ccc(Cl)cc4)nc3S2)cc(OC)c1OC 935562 VZQMOSYWGCPMKB-MRXNPFEDSA-N 431.901 4.502 0 50 IJAA Cc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1C 1163470 SJANNUSBKWTZCG-UHFFFAOYSA-N 434.989 4.919 0 50 IJAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 1249423 JLFUOEBWWCNGHK-UHFFFAOYSA-N 445.548 4.686 0 50 IJAA CC(C)c1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccccc2)cc1 2985530 HBFROKBBCRBXSX-UHFFFAOYSA-N 430.614 4.802 0 50 IJAA CC(C)c1cc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)no1 11965910 OSNFEYMVGFRZDU-RUZDIDTESA-N 446.595 4.789 0 50 IJAA CCN1CCC(N2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)CC1 12073254 ZNOARGBCJUXHQM-UHFFFAOYSA-N 425.548 4.753 0 50 IJAA COCc1cc(CN2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3C)C2)ccc1OC 12706494 WRXXGQSDVFDZGI-FQEVSTJZSA-N 440.584 4.790 0 50 IJAA COc1ccc(-c2cc(C(=O)O)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)cc1 13645479 JXQRYTLVHIDPEV-UHFFFAOYSA-N 428.370 4.548 0 50 IJAA CN(CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1 20536078 YBUCRLYWDWRUMG-XMMPIXPASA-N 432.564 4.885 0 50 IJAA COCCN(Cc1cc2c(OC)ccc(OC)c2nc1-c1ccc(Cl)cc1)C(C)=O 299766511 JLUIUWLPPQTOJY-UHFFFAOYSA-N 428.916 4.567 0 50 IJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCc2ccc(-c3nccs3)cc2)CC1 1775942419 KUJSDTCQGHJZGD-MXVIHJGJSA-N 445.588 4.889 0 50 IJAA CC(C)[C@H](CNC(=O)N=c1cc(C2CCOCC2)o[nH]1)Cc1ccc(Cl)cc1Cl 1875320737 WPIBEIWLUZTCND-INIZCTEOSA-N 440.371 4.934 0 50 IJAA Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCc2ccc(Oc3cccnc3)cc2)cc1 2325719739 GRRXPODKHOKRFG-GOSISDBHSA-N 436.533 4.986 0 50 IJAA C[C@H](Nc1ncnc2[nH]c3ccccc3c12)c1ccc(Br)cc1OCCCO 2325839952 KEPFLHQMSPTGNW-ZDUSSCGKSA-N 441.329 4.808 0 50 IJAA O=C(Cc1ccc([S@@](=O)C2CC2)cc1)Nc1cccc(NC(=O)Nc2ccccc2)c1 2325878260 JGKNBENHQMNVNZ-WJOKGBTCSA-N 433.533 4.782 0 50 IJAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 789862 XVHLXKHSOVXCPM-UHFFFAOYSA-N 447.944 4.633 0 50 IJAA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 861145 RUKMOBHMYCMLCR-RUZDIDTESA-N 442.515 4.679 0 50 IJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1nc(C)cc(C)n1 1117377 PSWLDVXZINMYPH-UHFFFAOYSA-N 426.567 4.731 0 50 IJAA CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccccc1 1138851 OGNBUDOGNJCCAM-MBSDFSHPSA-N 429.520 4.722 0 50 IJAA COc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1171154 IPORIHSEUKMTEK-UHFFFAOYSA-N 439.924 4.728 0 50 IJAA CC(C)(C)OC(=O)NCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 1776159 BWJQJMRLXWKBMU-UHFFFAOYSA-N 429.856 4.544 0 50 IJAA COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 2838480 ISKZTDFXKCJTTR-GOSISDBHSA-N 430.295 4.521 0 50 IJAA Cc1cc2nc(N3CCC(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)nc(C)c2cc1C 11782633 NAGAWZJPQHIPHR-UHFFFAOYSA-N 432.612 4.856 0 50 IJAA COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc3ccccc3c2)cc1OC 11786155 VYLOCKUVOOXANK-UHFFFAOYSA-N 448.544 4.643 0 50 IJAA Cc1ccccc1-c1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCCn2ccnc2)cc1 11789594 MVKZWYOVAKQKMG-AREMUKBSSA-N 442.607 4.667 0 50 IJAA COCc1ccc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4nc5ccccc5s4)c3O2)o1 12031119 FATYYBGGZYQDTR-KRWDZBQOSA-N 434.517 4.745 0 50 IJAA O=C(CC[C@@H]1CCCN(Cc2ccc3nsnc3c2)C1)NCc1ccccc1Cl 12387622 DMBWACWAIQWEDH-INIZCTEOSA-N 428.989 4.653 0 50 IJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2)cc1 14166236 MABNWBMTLSAMOK-UHFFFAOYSA-N 446.528 4.682 0 50 IJAA CCOc1ccccc1NC(=O)c1c(NC(=O)CN2CCC[C@H](C)C2)sc2c1CCC2 16193249 MKVGNWWKDKNZET-INIZCTEOSA-N 441.597 4.558 0 50 IJAA CCN1/C(=C/C=c2/sc3nc4ccccc4n3c2=O)N(c2ccccc2)c2ccccc21 19910461 LURHHECSUNIPHR-ZNLNQYBNSA-N 436.540 4.928 0 50 IJAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCCCCC1)C(=O)c1ccco1 39412652 FCPDYZVPXPUQLI-UHFFFAOYSA-N 425.504 4.636 0 50 IJAA O=C1C[C@@H](SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 100155440 PJXDGPNTHNOIQZ-OAHLLOKOSA-N 439.846 4.800 0 50 IJAA CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239073292 GWUDJFDDNGZWMP-DFEHZGFQSA-N 443.496 4.581 0 50 IJAA O=C1N[C@]2(CCC[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]32)NN1c1ccccc1 248006851 UBLXJJQOWTZNHB-JAYJDBRPSA-N 426.520 4.779 0 50 IJAA O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)Nc1ccc(CCc2nnn[nH]2)cc1 263588805 YOSGAYSBTVTHRQ-DEOSSOPVSA-N 436.519 4.558 0 50 IJAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(SC)cc5)no4)cc3CO2)cc1 263618117 RHRQBHYAUBHQNO-OAQYLSRUSA-N 434.521 4.992 0 50 IJAA Cc1nc(C(=O)N2CCC[C@H]2C[C@H](O)c2ccc(F)cc2)nn1-c1ccccc1C(C)C 746251528 MCINLQNSQCCUAD-REWPJTCUSA-N 436.531 4.567 0 50 IJAA O=C(c1ccc(-n2cnc3ccccc32)nc1)N1CC(Cc2cccc(C(F)(F)F)c2)C1 816871825 UZRDAUXFEADGOC-UHFFFAOYSA-N 436.437 4.754 0 50 IJAA O=C(c1cn(Cc2ccc(Cl)cc2Cl)nn1)N(Cc1ccsc1)c1cccnc1 1351998063 QJHACBMZSOKNHN-UHFFFAOYSA-N 444.347 4.937 0 50 IJAA O=C(Nc1nc(-c2ccccc2OC(F)F)n[nH]1)c1ccc(-n2cnc3ccccc32)cc1 1875255176 CVTZQFXXULVKCO-UHFFFAOYSA-N 446.417 4.664 0 50 IJAA O=C(O)[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)c1cc(Br)cc2ccccc12 2325877455 RLBYRTSOVIJOON-IBGZPJMESA-N 446.247 4.705 0 50 IJAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 648827 SSNBYXNMCAECQM-UHFFFAOYSA-N 445.548 4.767 0 50 IJAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 789581 YAQYUVNXJDRSPW-UHFFFAOYSA-N 436.533 4.518 0 50 IJAA COc1ccccc1-c1coc2cc(O[C@H](C)C(=O)OCc3ccccc3)ccc2c1=O 942667 IEUADZUOWWWUAQ-QGZVFWFLSA-N 430.456 4.979 0 50 IJAA biogenic CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1008549 ULMOADDRVVEPTQ-UHFFFAOYSA-N 440.540 4.526 0 50 IJAA COc1ccccc1C(=O)Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1 1137444 VWOVLWHPDOUDRS-UHFFFAOYSA-N 435.530 4.927 0 50 IJAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)cc1 1179956 UZYGHMFLELVKHG-UHFFFAOYSA-N 445.548 4.563 0 50 IJAA CCOc1cccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 8606616 UUAQZTPYRRDRNU-XMMPIXPASA-N 429.476 4.828 0 50 IJAA aggregator COc1ccccc1CC(=O)NC[C@@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 12125522 ACCYYLSIRZBTNI-NRFANRHFSA-N 447.506 4.675 0 50 IJAA COc1ccccc1[C@H]1CCCN1C(=O)[C@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)C1 12162582 IXLLIMGRBARQMH-GBXCKJPGSA-N 444.579 4.835 0 50 IJAA C/C=C(\C)CN1CCC(c2nnc(SC[C@H]3CCCO3)n2-c2cccc(OC)c2)CC1 12164676 DSRLCGCKYZBRQL-GFJJVLISSA-N 442.629 4.693 0 50 IJAA CCOCc1cc(CN2CCC(Cc3ccccc3)(C(=O)OCC)CC2)ccc1OC 12583134 GXBIBXKNCDLHDN-UHFFFAOYSA-N 425.569 4.620 0 50 IJAA Cc1noc(C)c1C(=O)N1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1 14952434 LSZQPWCOIUQMIG-UHFFFAOYSA-N 442.519 4.931 0 50 IJAA Cc1ccnc2c(NC(=O)/C=C/c3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)cccc12 105252993 SFDQEHALKCEBSP-USXRKDEOSA-N 449.510 4.507 0 50 IJAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)c3CO2)cc1 263616021 GNPLQIYCRSOESB-GOSISDBHSA-N 442.397 4.899 0 50 IJAA NC(=O)[C@@]1(c2ccccc2)CCN(C(=O)N[C@@H](CCCc2ccccc2)c2ccccc2)C1 1311594596 UGVDAIASVRJFTH-LSYYVWMOSA-N 441.575 4.589 0 50 IJAA C[C@H](NC(=O)c1cnc(-c2ccc3c(c2)CCO3)s1)c1nc(-c2cccnc2)cs1 2325748276 YYZYWPWKMPNUGG-ZDUSSCGKSA-N 434.546 4.755 0 50 IJAA COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5OC)CC4)c23)cc1 628339 BGXBASVKZMVIMZ-UHFFFAOYSA-N 432.549 4.702 0 50 IJAA CC(=O)Nc1cccc(O[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 971215 YHGIKVYNGDTYJS-MRXNPFEDSA-N 436.122 4.804 0 50 IJAA O=C(OCc1ccc(Br)cc1)c1ccccc1N1C(=O)c2ccccc2C1=O 987257 OIHZOBBFFUIFEP-UHFFFAOYSA-N 436.261 4.607 0 50 IJAA O=C(COc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(Br)cc1 1155240 IVVQFQBBDZFSNE-UHFFFAOYSA-N 436.261 4.511 0 50 IJAA CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1770180 BGKKQTVQVCCZNC-QGZVFWFLSA-N 426.465 4.549 0 50 IJAA Cc1ccc(C2(c3noc(CN4CCC[C@H](OCc5ccccn5)C4)n3)CCCC2)cc1 12301188 MYDZTWBIOMJHCA-QHCPKHFHSA-N 432.568 4.814 0 50 IJAA CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 13507461 ZQTAMPRZFOOEEP-RISUCRHXSA-N 434.510 4.813 0 50 IJAA Cc1cccc(OCCCOc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)c1 13897681 DVTINMBDOAJNKF-ULJHMMPZSA-N 442.540 4.613 0 50 IJAA COc1ccc(-n2c(CNC(=O)c3ccc(C)cc3)nnc2SCc2ccccc2)cc1 14977684 DMLWFAYDRWMGFX-UHFFFAOYSA-N 444.560 4.807 0 50 IJAA COc1cc(NC(=O)c2cc(Br)ccc2OC)ccc1NC(=O)c1ccco1 15746294 RDCNPANKXVFDJG-UHFFFAOYSA-N 445.269 4.564 0 50 IJAA CCOc1ccccc1NC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)n2)CC1 65365409 OMKXNHVVFNVQPO-UHFFFAOYSA-N 446.555 4.590 0 50 IJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccs2)C(=O)N1c1cccc2ccccc12 137846288 QJAIQSRXULGGAZ-RJGXRXQPSA-N 426.497 4.952 0 50 IJAA O=c1c(Cl)c(NCC2(c3ccccc3)CCOCC2)cnn1-c1ccc(Cl)cc1 170632740 SNTPKOMKZAIHAA-UHFFFAOYSA-N 430.335 4.700 0 50 IJAA CCOc1cc(C(N)=O)cc(I)c1OCc1cccc2ccccc12 226325321 QHNKLKDKWKMEEX-UHFFFAOYSA-N 447.272 4.521 0 50 IJAA C[C@@H](CCc1ccc(O)cc1)NC(=O)c1cc(Br)sc1Br 230354021 YEZHPUVCNZNRLR-VIFPVBQESA-N 433.165 4.730 0 50 IJAA CCCN(CCC)C(=O)c1cccc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)c1 728462833 UHRIGHQGSIOGCU-NOZRDPDXSA-N 433.596 4.705 0 50 IJAA Cc1ncsc1-c1nc2ccccc2n1CC(=O)NC[C@H]1[C@H]2c3ccccc3CC[C@H]21 1875263960 JNEVBCUCSCIWPD-YYDVJCTNSA-N 428.561 4.560 0 50 IJAA C[C@@H]1Cc2cc([C@@H](C)Nc3ncnc4sc(I)cc34)ccc2O1 1875337274 VLWDZVWYVOQMIH-NXEZZACHSA-N 437.306 4.792 0 50 IJAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(NS(C)(=O)=O)cc1 1088929 KCIJVZDZECUOJA-JTSKRJEESA-N 435.549 4.650 0 50 IJAA C[C@@H](C(=O)Nc1ccc(F)cc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1157307 JVKAVRNLNWORFJ-HNNXBMFYSA-N 446.475 4.550 0 50 IJAA CCCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 1163700 KMIBCILARNAPNM-QHCPKHFHSA-N 444.369 4.964 0 50 IJAA O=C(NCc1ccco1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 1217186 YDIPILJZWNOAFA-UHFFFAOYSA-N 438.768 4.731 0 50 IJAA COc1cc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl 8666937 SOINLPPCOULWLA-UHFFFAOYSA-N 440.809 4.548 0 50 IJAA CSCc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)o1 12027018 SKVPTTHGAUMYMS-MRXNPFEDSA-N 434.989 4.745 0 50 IJAA Cc1ccc(C[C@]2(CCC(=O)N3CCC[C@H]3c3nc4ccccc4s3)CCC(=O)N2)cc1 12338053 NYFNIGKKBLNPBS-HFZDXXHNSA-N 447.604 4.940 0 50 IJAA COc1cc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)ccc1OCc1ccccc1 12380102 VWNOEMDVRJBRAW-UHFFFAOYSA-N 430.548 4.799 0 50 IJAA CC[C@H](C)NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 19642729 BHKYXJZGXBVITE-ZBINZKHDSA-N 445.283 4.834 0 50 IJAA CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3n2)CC1 20108668 BNXZTKURBIUJKE-UHFFFAOYSA-N 442.485 4.956 0 50 IJAA Cc1ccccc1CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 55244628 JTFGJFXFTQRMMR-UHFFFAOYSA-N 443.591 4.828 0 50 IJAA COc1ccc([C@@H]2[C@@H](c3nc(CC4CC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 749905761 JOURPJZYZZAMRF-NBGIEHNGSA-N 447.535 5.000 0 50 IJAA COc1ccc([C@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C(C)C)cc1 886025718 XMWGZGZHKRWCFG-FUZIDMDMSA-N 437.628 4.997 0 50 IJAA Cc1cc(C)n(-c2cccc(CN3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c2)n1 1506411240 HLFSJJUHEIPBGX-UHFFFAOYSA-N 429.486 4.992 0 50 IJAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 1857525331 STPSRYKELIQVSH-MEMOJIQCSA-N 432.645 4.909 0 50 IJAA CCn1ncc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2c(C)cc(Cl)cc2C)n1 1875336049 QZNGLXCTWVJTKC-UHFFFAOYSA-N 441.340 4.815 0 50 IJAA O=C(Cc1cccnc1)Nc1ccc(C(=O)Nc2ccc3nc(-c4ccccc4)cn3c2)cc1 1875352819 QIZIOHFDHUXUMW-UHFFFAOYSA-N 447.498 4.830 0 50 IJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(Br)cc2)NC(=O)N1 1218649 LETVJRRSAVFCEP-KRWDZBQOSA-N 434.721 4.678 0 50 IJAA COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1220302 UKIKTSYACHZLKW-UHFFFAOYSA-N 438.549 4.653 0 50 IJAA COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2cccc(OC)c2oc1=O 2768220 BWLHKKZYJMWQHD-UHFFFAOYSA-N 441.486 4.631 0 50 IJAA Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)n1 11784943 QURPJPSQDARNIY-HSZRJFAPSA-N 437.547 4.581 0 50 IJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cn3ccccc3n2)C1 11820446 LTCNULFQTGUSMH-HXUWFJFHSA-N 425.488 4.862 0 50 IJAA Cc1c(CN(C)C(=O)c2cc(COc3cccc4cnccc34)on2)[nH]c2ccccc12 12198394 PHUGNDAKRZVHQZ-UHFFFAOYSA-N 426.476 4.864 0 50 IJAA O=C(O)c1cccc(COc2ccc(/C=C3/NC(=O)N(c4ccccc4)C3=O)cc2Cl)c1 16213353 BYSFXKVTWFYQEO-DEDYPNTBSA-N 448.862 4.715 0 50 IJAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)[C@H](C)Oc1cccc(Br)c1 16400395 YTZXSXPUESMJRJ-HNNXBMFYSA-N 446.320 4.856 0 50 IJAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)s1 20603776 KXZHVNDREYJPHW-JTQLQIEISA-N 441.500 4.943 0 50 IJAA CC(C)(C)OC(=O)NCc1cc(NC(=O)[C@@H]2CSCCS2)cc(C(F)(F)F)c1 225629238 MCTYGLBXCBYIAK-AWEZNQCLSA-N 436.521 4.517 0 50 IJAA O=C(CC1(n2cccc2)CCSCC1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 253409825 MMQMICJUIQBJJJ-QHCPKHFHSA-N 430.577 4.883 0 50 IJAA COc1ccc(C2(C(=O)N[C@H](c3ccccc3)c3nc4ccccc4[nH]3)CCOCC2)cc1 334160622 ITQABRVTPCGRGK-XMMPIXPASA-N 441.531 4.526 0 50 IJAA CC[C@H](NC(=O)C(=O)Nc1ccc(-n2ncc3ccccc32)cc1)c1cc(C)cc(OC)c1 1875327744 JELNECBGDPWSRR-QHCPKHFHSA-N 442.519 4.549 0 50 IJAA O=C(N[C@H](c1ccccc1)[C@H]1CCCO1)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 2325703694 NJIULTHAKWVCII-FYYLOGMGSA-N 440.503 4.812 0 50 IJAA O=C(c1cccc(-c2c(F)cccc2F)c1)N1CCN(c2ncnc3ccsc23)CC1 2325873502 JDDCKIIASGANFW-UHFFFAOYSA-N 436.487 4.599 0 50 IJAA O=C(OCc1cccc(F)c1)c1cccc(-n2nnnc2SCc2ccccc2F)c1 1060861 CQWZJXBFPZJABZ-UHFFFAOYSA-N 438.459 4.590 0 50 IJAA COc1ccc2oc(=O)c(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2c1 4006682 JQOIEJFZWFPOHV-UHFFFAOYSA-N 436.533 4.978 0 50 IJAA COC(=O)c1c(-c2ccc(Cl)cc2)c(C=O)n(CCc2ccc(OC)c(OC)c2)c1C 4237701 PPRBNIQOQLEPHK-UHFFFAOYSA-N 441.911 4.976 0 50 IJAA COc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccc(Cl)cc4)c(C)s3)CC2=O)cc1 9226947 WAAHWBBIEMTZNK-HNNXBMFYSA-N 441.940 4.772 0 50 IJAA COc1cc(C[C@@]2(CCC(=O)N[C@H](C)c3cccc4ccccc34)CCC(=O)N2)ccc1F 11974270 FRCWBTBVCXOJNK-DNOBIOAJSA-N 448.538 4.836 0 50 IJAA Fc1cc(F)cc(-n2ncc3c2CCC[C@@H]3NCc2ccc(Oc3ncccn3)cc2)c1 12208977 SJWNHYWEDISMFB-QFIPXVFZSA-N 433.462 4.900 0 50 IJAA COc1cccc(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1 12386818 SGXOHEWODGPBQX-UHFFFAOYSA-N 448.607 4.809 0 50 IJAA O=C(Nc1ccnn1C1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccccc1Cl 12708953 RQYLKHPNZXTINU-UHFFFAOYSA-N 436.943 4.561 0 50 IJAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1cccs1 14887156 OLCJOHUSVOEOQC-ZDUSSCGKSA-N 429.567 4.771 0 50 IJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)c(OC)c1 14981203 CNHVINHEHSSBOY-LAEWNIMASA-N 440.559 4.665 0 50 IJAA CC(=O)Nc1cc(-c2ccc(=O)n([C@H](C)C(=O)Nc3cccc4ccccc34)n2)ccc1C 16661350 JWBQZIOYWOMXIZ-QGZVFWFLSA-N 440.503 4.530 0 50 IJAA CCOc1cc(CNc2nnc(C(F)(F)F)o2)ccc1OCCOc1ccc(C)cc1 225568357 VUMOWXKYLRBXPF-UHFFFAOYSA-N 437.418 4.865 0 50 IJAA O=C(c1cccnc1Nc1ccc(Cl)c(Cl)c1)N1CCC(Oc2cnccn2)CC1 427814691 XVLXCEIBWXKQSB-UHFFFAOYSA-N 444.322 4.606 0 50 IJAA Cn1c(=O)c(CNC(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)cc2ccccc21 487535397 HOORIXMCZGFMIO-ZKOIANSBSA-N 449.554 4.635 0 50 IJAA CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3)CC2)c2ccccc12 1775971394 PEOIQLJTVUMKMV-UHFFFAOYSA-N 438.593 4.838 0 50 IJAA CN1C(=O)C[C@H](C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)[C@H]1c1ccccc1 1875257957 IYWMQZUTAVTQBE-VMODYCNZSA-N 437.543 4.636 0 50 IJAA Cc1cc(-c2nc(-c3cnn(CCO)c3)nn2-c2cccc3ccccc23)nc2ccccc12 1875348500 SVVJEPXWXONAAS-UHFFFAOYSA-N 446.514 4.800 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(C)c(C)c2)cc1 1112245 JQYPIUOLUUXOSA-UHFFFAOYSA-N 444.503 4.724 0 50 IJAA CCc1ccc(OCC(=O)Nc2ccc(I)cc2C(F)(F)F)cc1 1115955 OXHYBUBKBWKIKM-UHFFFAOYSA-N 449.210 4.890 0 50 IJAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 1134524 VDJYYPSFPRQYER-AWEZNQCLSA-N 435.387 4.849 0 50 IJAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 1144533 XDBMLKXRSOBQOI-UHFFFAOYSA-N 436.474 4.991 0 50 IJAA CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1 1163458 LVHIMVPJVHNUDT-UHFFFAOYSA-N 429.929 4.899 0 50 IJAA O=C(Cc1ccccc1)N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 1232898 UVGIHQWBAFAVPG-OAHLLOKOSA-N 437.548 4.883 0 50 IJAA CCOC(=O)c1cc(-c2ccc(F)cc2)nn1CC(=O)c1ccc(Br)cc1 2520643 JPDMKQVQGSPLAU-UHFFFAOYSA-N 431.261 4.511 0 50 IJAA O=C(CSc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)Nc1nccs1 2846896 DYUVMASTQFZABP-UHFFFAOYSA-N 435.538 4.546 0 50 IJAA CN(Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12)C(C1CC1)C1CC1 11819503 BAXVLUDDVQJEOT-UHFFFAOYSA-N 448.998 4.807 0 50 IJAA Cc1nc(NCc2ccc3c(c2)OCO3)sc1-c1ccn(C2Cc3ccccc3C2)n1 12041881 GPPRPKGSBPYNSW-UHFFFAOYSA-N 430.533 4.996 0 50 IJAA COc1ccc(-c2cn3c(C(=O)N4CCC[C@H]4c4nccs4)csc3n2)cc1F 12307398 ZIZGUMQRVNBQTO-HNNXBMFYSA-N 428.514 4.644 0 50 IJAA CCSc1ncc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cn1 12314914 TXSIVWHNMPTYKC-QFIPXVFZSA-N 449.580 4.769 0 50 IJAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 12701608 IUFOGMMIGOSOAQ-HXUWFJFHSA-N 431.463 4.957 0 50 IJAA CC(C)c1nc(CNCc2ccccc2OC[C@H](O)CN(C)C2CCCCC2)cs1 12710310 PDWDBDJXESJOFX-JOCHJYFZSA-N 431.646 4.561 0 50 IJAA Cc1occc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 13329767 FNGMJAWYQDJLBF-UHFFFAOYSA-N 425.293 4.948 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCC3)[C@@H](C(=O)O)C1 17102530 LWPBGIQHUQPKBU-ROUUACIJSA-N 438.549 4.875 0 50 IJAA COc1ccc(NC(=O)c2cc(C(C)C)n(C)n2)cc1NC(=O)c1ccc(Cl)cc1F 471354849 LTMFXLKZGFQZDF-UHFFFAOYSA-N 444.894 4.849 0 50 IJAA COc1ccc(-c2csc3nc(CCc4ccc5c(c4)CCO5)nc(O)c23)cc1OC 477820811 DXTBYYNYVSMNRQ-UHFFFAOYSA-N 434.517 4.801 0 50 IJAA CC[C@H](C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N1CCC(Cc2ccccc2)CC1 1360040111 NVNYAKPGCWQTPQ-FNZWTVRRSA-N 443.591 4.861 0 50 IJAA Cc1nc(-c2cc(C(=O)N[C@H](c3ccccc3)c3ccc4nc[nH]c4c3)n(C)c2)cs1 2325729513 ZBZMVFPUXWRBRX-HSZRJFAPSA-N 427.533 4.853 0 50 IJAA Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1 812971 KACVWHUTXHCUFE-UHFFFAOYSA-N 426.851 4.885 0 50 IJAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1114375 KTGQFSUQKXEJHD-OAHLLOKOSA-N 426.866 4.783 0 50 IJAA Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(OCc5ccccc5)cc4)cc3)nn12 1116238 CNHBOZTZSUDHBY-UHFFFAOYSA-N 441.516 4.993 0 50 IJAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 1124842 UZVQWJNGRKBDDJ-UHFFFAOYSA-N 438.292 4.561 0 50 IJAA O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 1196660 HPXZWBSTCFPXTM-UHFFFAOYSA-N 431.311 4.502 0 50 IJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 1293907 VJQAOZVEVXXFFJ-UHFFFAOYSA-N 439.903 4.853 0 50 IJAA Cc1oc2c(C)c(OCc3ccccc3)ccc2c(=O)c1N1C(=O)c2ccccc2C1=O 2855865 WKHKOYHMSAWGNU-UHFFFAOYSA-N 425.440 4.789 0 50 IJAA COc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1OC 2867677 YBSAPEMNCJKLQZ-UHFFFAOYSA-N 428.444 4.900 0 50 IJAA COC(=O)N[C@H](c1cc(C)ccc1C)C(Br)(Br)Br 3138932 ZBZOTTINRCHTRT-SNVBAGLBSA-N 443.961 4.539 0 50 IJAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 3864223 VRDMGVKMBHCNRY-IAGOWNOFSA-N 427.522 4.814 0 50 IJAA COc1ccc(OC)c(S(=O)(=O)Nc2cccc([C@@H]3OCC(C)(C)[C@@H](C(C)C)O3)c2)c1 8706600 KHFIPJYPRSYWPQ-FGZHOGPDSA-N 449.569 4.601 0 50 IJAA COc1ccc(CC(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cc1 12223762 PQCYIQFGBFMMNV-OAQYLSRUSA-N 448.529 4.670 0 50 IJAA CN(Cc1ccccc1)C(=O)c1cc(-c2csc3ccccc23)cc(-n2cnnn2)c1 12456893 LLKXQYAAHXRJNZ-UHFFFAOYSA-N 425.517 4.816 0 50 IJAA COCc1cc(O)nc(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)n1 17781976 DMFCBICKUOFMKI-UHFFFAOYSA-N 425.897 4.642 0 50 IJAA CSc1ccc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)n2)cc1 169759004 AAZWZQDWLNTTCG-QGZVFWFLSA-N 425.901 4.642 0 50 IJAA COc1cccc(N[C@H](CNC(=O)c2ccc(NC(=O)C3CC3)cc2)c2ccccc2)c1 170599984 VIILTMYGQYNUQL-XMMPIXPASA-N 429.520 4.627 0 50 IJAA CC(C)[C@H](CCNC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O)c1ccc(Cl)cc1 252571556 YGDXEJHDGFFAEW-GHTZIAJQSA-N 441.959 4.766 0 50 IJAA Cc1nc(N2CCn3c(Cc4ccccc4)nnc3C2)c2c(-c3ccccc3)csc2n1 1318849183 YLEGBXWQHZJKJW-UHFFFAOYSA-N 438.560 4.869 0 50 IJAA O=C(NCc1ccc(OCCOc2ccc(Cl)cc2)cc1)c1cn(-c2ccccc2)cn1 1352453444 BBDZZOZDYISGMN-UHFFFAOYSA-N 447.922 4.914 0 50 IJAA Cc1ccc(Nc2nc(CN3CCC[C@H]3c3c(Cl)cccc3Cl)nc(=N)[nH]2)cc1 1875334504 QJWCBFKZJDUSAE-KRWDZBQOSA-N 429.355 4.980 0 50 IJAA CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1Cc1cccc2ccccc12 1875358274 PTMCTUFESJZZNV-UHFFFAOYSA-N 428.941 4.537 0 50 IJAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 945358 SEZDIETWRFKMEL-UHFFFAOYSA-N 427.353 4.810 0 50 IJAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2c(Cl)cccc2Cl)cc1 1158099 QAUZTYLIMUNJFD-GOSISDBHSA-N 436.364 4.824 0 50 IJAA C[C@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)(F)F)cc5C5CC5)nc4c23)C1 2789636 JSQDIVUOXJJSNC-JTQLQIEISA-N 432.475 4.605 0 50 IJAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2854980 HFSWPNJHIPABEY-UHFFFAOYSA-N 439.002 4.636 0 50 IJAA COc1ccc(Cl)cc1NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 8396935 IWLDCYWEPFIEBP-UHFFFAOYSA-N 447.804 4.724 0 50 IJAA Cc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c23)cc1 8433025 SGYWURKPPHQJNF-UHFFFAOYSA-N 444.560 4.718 0 50 IJAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 12385116 HTRJOAJSWQTQDS-QZTJIDSGSA-N 438.572 4.879 0 50 IJAA O=C([C@H]1CCCO1)N(Cc1ccco1)Cc1cc2ccc(Cl)cc2nc1N1CCCC1 19111472 BQINGJUOQVUSIY-JOCHJYFZSA-N 439.943 4.789 0 50 IJAA COc1ccccc1CC(=O)N1CC[C@H]2[C@@H](CCCN2C/C(Cl)=C/c2ccccc2)C1 43609349 BDCSRUPFNVSCRY-FKZTVDTHSA-N 438.999 4.831 0 50 IJAA O=C([C@H]1C[C@H]1c1c(F)cccc1F)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1 225407839 LTQYAJOUISOBGQ-FFUKXMTKSA-N 435.474 4.699 0 50 IJAA O=C1C[C@@H](CNC(=O)[C@H](Oc2ccc(F)c(Cl)c2)c2ccccc2)c2ccccc2N1 1875257392 BDPYQQSKVATRJH-QMHKHESXSA-N 438.886 4.841 0 50 IJAA CC[C@](C)(NC(=O)c1cccc(Nc2ccc(C)cn2)c1)c1nc(O)c2c(n1)CCCC2 1875350801 ATOMQAKPEUDYQZ-VWLOTQADSA-N 431.540 4.563 0 50 IJAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)OC[C@H]1CSc2ccccc2O1 2325875223 KIOSQWCDAWZXKH-SFHVURJKSA-N 428.941 4.912 0 50 IJAA CCn1c(SCC(=O)Nc2ccc3c4c(cccc24)CC3)nnc1-c1ccc(N)cc1 1019429 CAIYSMNDOYHLKS-UHFFFAOYSA-N 429.549 4.530 0 50 IJAA COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1C 1152482 SWFFXGJMANDAJQ-HSZRJFAPSA-N 431.561 4.897 0 50 IJAA COc1ccc(C(=O)N[C@@H](Oc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1OC 1187841 UGMUWONBGCOCGN-INIZCTEOSA-N 439.122 4.862 0 50 IJAA COC(=O)c1sc2cc(NC(=S)Nc3ccc4c(c3)OCCO4)ccc2c1Cl 2852577 GJQSGPHXQKYZOB-UHFFFAOYSA-N 434.926 4.921 0 50 IJAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 12183378 XNFBXYZTPUTZJW-UHFFFAOYSA-N 444.579 4.542 0 50 IJAA O=C(/C=C/c1ccc(F)cc1)NC[C@H]1CCC2(CCN(CCCc3ccccc3)CC2)O1 12281926 AUXLPJOTFUKTLH-BQJUAITNSA-N 436.571 4.602 0 50 IJAA Cc1cccc(-n2cc(CN3CCC(CN4CCCC4=O)CC3)c(-c3cccc(F)c3)n2)c1 12704860 IYIYNGCGUQNHKI-UHFFFAOYSA-N 446.570 4.821 0 50 IJAA O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)C1 241862568 SREJVGJTNDXEFG-INIZCTEOSA-N 447.388 4.630 0 50 IJAA COc1ccc(C2(C(=O)N[C@@H](c3ccccc3)c3nc4ccccc4[nH]3)CCOCC2)cc1 253406206 ITQABRVTPCGRGK-DEOSSOPVSA-N 441.531 4.526 0 50 IJAA O=C(c1cnc2c(cnn2Cc2cccnc2)c1)N1CC[C@@H](Sc2cccc(Cl)c2)C1 1875257437 XZGHAQDOSAIARH-OAQYLSRUSA-N 449.967 4.535 0 50 IJAA O=C(Nc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)c1cc(Cl)c(Br)[nH]1 2325727017 RUYGYJCWZNABKD-UHFFFAOYSA-N 435.496 4.775 0 50 IJAA CCn1cc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c(C2CC2)n1 2325820175 CULUQLBQLZIOMY-UHFFFAOYSA-N 428.385 4.531 0 50 IJAA O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCN(c2ccccc2)CC1 3236131 YXUSLNGFPNPQGB-UHFFFAOYSA-N 445.544 4.501 0 50 IJAA O=C(NCc1ccccc1F)c1ccc(N2CCC(NCCc3cccs3)CC2)cc1 11841987 VUSQLAAPWNQKKX-UHFFFAOYSA-N 437.584 4.618 0 50 IJAA Cc1ncc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1 12464802 IUJJQVMZDBVPHR-JOCHJYFZSA-N 425.536 4.784 0 50 IJAA Cc1cc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl 19823450 DBVGSVAMFRNNMV-UHFFFAOYSA-N 434.967 4.961 0 50 IJAA COc1ccc(-c2nc(CN3CCN(c4cc(Cl)ccc4C)CC3)c(C)o2)cc1OC 55228063 BGQNTEZVMGPNBP-UHFFFAOYSA-N 441.959 4.951 0 50 IJAA O=C(N[C@@H]1CCN2CCC[C@H]2C1)c1ccc(Oc2ccc(Br)cc2)c(F)c1 252511565 HZHFQRYOWFJABM-SJORKVTESA-N 433.321 4.737 0 50 IJAA CN1CCC[C@@H](c2nnc3sc(-c4ccc(OCc5ccccc5Cl)cc4)nn23)C1 951726629 FTPBKWPWGKNTCL-MRXNPFEDSA-N 439.972 4.894 0 50 IJAA O=C1Nn2c(nc3c(sc4ccccc43)c2=O)SC1(c1ccccc1)c1ccccc1 1857528514 ILXVVAOSEUXTNB-UHFFFAOYSA-N 441.537 4.731 0 50 IJAA COc1cc(CN(C)C(=O)c2ccc(Oc3cccc(F)c3)cc2)cc(OC)c1OC 1875252492 IAXWCEUSAPKPHX-UHFFFAOYSA-N 425.456 4.916 0 50 IJAA O=C(NC[C@H](O)c1cc2ccccc2s1)[C@@H](c1ccccc1)n1cnc2ccccc21 1875261193 VESWWUQUSSHOEF-XUZZJYLKSA-N 427.529 4.690 0 50 IJAA CCC[C@@H]1CCc2c(sc(NC(=O)Cc3ccc(Br)cc3)c2C(N)=O)C1 679904 ZLMKQTPPLKQDFE-GFCCVEGCSA-N 435.387 4.696 0 50 IJAA O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)c1ccccc1 1062141 YWACYKLNIFBKNK-UHFFFAOYSA-N 425.487 4.742 0 50 IJAA Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)c(C)c2)c1 1146131 GSHSQDYWBMSDAH-UHFFFAOYSA-N 431.359 4.686 0 50 IJAA O=C(NCc1cccs1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1 1148953 AWPZMANRLYTZIW-UHFFFAOYSA-N 425.579 4.941 0 50 IJAA O=C(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 2530813 NTQQMWZNOTYXHU-ZEQRLZLVSA-N 437.536 4.700 0 50 IJAA in-vitro CCOc1ccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc1Br 2886244 WKAZBUWRZCIDTM-UHFFFAOYSA-N 445.338 4.833 0 50 IJAA C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 9260917 ASJZNKZNABXZGR-RXVVDRJESA-N 436.581 4.633 0 50 IJAA Cc1ccn(CCC(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccc5[nH]ccc5c4)c3O2)n1 12077973 IGJAWZGOFYELDC-HXUWFJFHSA-N 434.927 4.503 0 50 IJAA CCOc1ccc([C@H](CC(=O)O)NC(=O)C(c2ccccc2)c2ccccc2)cc1OC 12412040 SOLHNVOLXPNRDC-NRFANRHFSA-N 433.504 4.558 0 50 IJAA Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(C)C)n2)cc1NC(=O)C(C)C 16649919 LMJFJUFWXQUCRT-UHFFFAOYSA-N 446.551 4.575 0 50 IJAA CC[C@@H]1CCCCN1C(=O)c1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C 23619954 WZGZOHCHXIPODQ-MRXNPFEDSA-N 438.553 4.745 0 50 IJAA CN(c1ccc(C(=O)Nc2nncs2)cn1)[C@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 252512591 SQGACVKCRVWJJH-IRXDYDNUSA-N 447.486 4.977 0 50 IJAA COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC(Cc3ncc[nH]3)CC2)cc1 408516500 AIWXLWFHMVHGHW-UHFFFAOYSA-N 442.563 4.981 0 50 IJAA O=C(Nc1ccc(Oc2ccc(F)cc2)c2ccncc12)[C@@H]1CCN(CC(F)(F)F)C1 1352453401 AGOXDHOUJWGHTE-CQSZACIVSA-N 433.405 4.989 0 50 IJAA CCC(C)(C)C1CCC(C(=O)N[C@@H]2CCC[C@H]2NC(=O)[C@]2(COC)CC=CCC2)CC1 2325828714 PDHDFPRUUFHOKW-NSQFWZPASA-N 432.649 4.755 0 50 IJAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1 1056789 QVELRJUQUGHVPL-UHFFFAOYSA-N 440.590 4.628 0 50 IJAA Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1 1059503 GHPMEUIGIZKPGZ-UHFFFAOYSA-N 426.563 4.911 0 50 IJAA COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1 1167293 IDAKZXSVUJVNHN-UHFFFAOYSA-N 435.505 4.850 0 50 IJAA Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1C 8666886 CQJONPYCQJWGPO-IWIPYMOSSA-N 443.572 4.976 0 50 IJAA COc1cccc(C[C@H](C2CCN(C/C=C/C(C)C)CC2)N(C)C(=O)c2ccccn2)c1 11787618 UVKGSRLGSSNSGI-ZPLOFBHDSA-N 435.612 4.698 0 50 IJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN([C@H]2CCSC2)CC1 11881438 XNYMGECCKLJTOT-FPOVZHCZSA-N 432.630 4.788 0 50 IJAA O=C(NCCCc1ccccc1)[C@@H]1CC12CCN(C(=O)c1cccc3ccccc13)CC2 12052780 BQHWLSPAKBLLOT-VWLOTQADSA-N 426.560 4.831 0 50 IJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1cccc(F)c1)CC3 15001493 PBOQQJZVMZWFEX-NRFANRHFSA-N 447.579 4.877 0 50 IJAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C[C@H]2CCC(=O)N2)C(C)C)c(C)s1 15064283 ZXCBUWGXWAPCJV-LJQANCHMSA-N 440.588 4.846 0 50 IJAA CCc1cccc(CC)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 16162339 WGBUHXRHGZVJEG-UHFFFAOYSA-N 440.540 4.785 0 50 IJAA CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 16448498 GVFNPRKUADTQOW-UHFFFAOYSA-N 437.927 4.911 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)C[C@H](C)CC(=O)O)c2C(=O)NC2CCCCC2)C1 17099166 IDECLVYFZUWTPH-LSDHHAIUSA-N 434.602 4.765 0 50 IJAA COc1ccc(-n2cc(CN(C)CCc3c(C)n[nH]c3C)c(-c3cccc(F)c3)n2)cc1 19535158 DOFSHEAEWYKQMH-UHFFFAOYSA-N 433.531 4.701 0 50 IJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1 19912990 MTQPKXXLQKUAQY-OAHLLOKOSA-N 434.751 4.547 0 50 IJAA C[C@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)on1 20783567 BLYLGOOEQJTQRX-MRXNPFEDSA-N 445.475 4.677 0 50 IJAA CCc1ccc(OCc2nnc(S[C@@H]3C[C@@H](C)OC3=O)n2[C@H](C)c2ccccc2)cc1 239761412 CJVCLAWJWVRISO-CBGDNZLLSA-N 437.565 4.825 0 50 IJAA CN(CCN(Cc1ccccc1)C(=O)N[C@H]1CCc2cc(O)ccc2C1)Cc1ccccc1 1469997620 OMPMUZXEFDLNCB-SANMLTNESA-N 443.591 4.593 0 50 IJAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 1064781 FKZVKPUZYFGREV-UHFFFAOYSA-N 428.897 4.596 0 50 IJAA Cc1ccc(Cl)cc1N(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1 1133600 MRNOCZJICCRIIA-UHFFFAOYSA-N 434.989 4.683 0 50 IJAA CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1 1160914 XDWJLEIIEFPHRV-RUZDIDTESA-N 435.907 4.746 0 50 IJAA CCc1cc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C)oc2cc1OCC(N)=O 2882941 QYLSEAFODMSFIG-UHFFFAOYSA-N 429.472 4.987 0 50 IJAA Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 2963893 XCDDESXMGPMCON-NFJKTXFASA-N 444.328 4.898 0 50 IJAA biogenic CC(=O)c1cccc(CN2CCC(C(=O)Nc3cccc(-c4nnc(C)s4)c3)CC2)c1 12200399 GLEHKPYFWBBNDF-UHFFFAOYSA-N 434.565 4.567 0 50 IJAA COCCN(Cc1cccc2cccnc12)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 12719116 MPXAWGIETKTTSX-JOCHJYFZSA-N 429.608 4.563 0 50 IJAA O=C(Nc1ccc(Cl)cc1)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCC2 19642489 UEJWMNPFZLNAEQ-HUUCEWRRSA-N 444.940 4.748 0 50 IJAA C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 101648701 RJVQLNZDMQEKTD-IJQMPONISA-N 445.518 4.771 0 50 IJAA O=C1C[C@@H](c2cccc(O)c2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253396165 AVKNTZRIJBHQFS-INIZCTEOSA-N 434.831 4.966 0 50 IJAA biogenic COc1ccc(OC)c(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCCO)c1 334163512 VJZMPCDZTVFSDX-SANMLTNESA-N 442.515 4.780 0 50 IJAA CS(=O)(=O)Nc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1 1875346321 ABPTWEHDLFGNPH-UHFFFAOYSA-N 444.969 4.995 0 50 IJAA Cc1ccc(NC(=O)CSC2=N/C(=C/c3cccs3)C(=O)N2CC(C)C)c(C)c1 2785716 LJBPFLIZPBBDCF-YBFXNURJSA-N 427.595 4.932 0 50 IJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccsc2)O3)c1 14989843 NAUPYHULKAZTLI-KRWDZBQOSA-N 429.925 4.819 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(Br)cn2)cc1 20191781 KFHIQNFNFDGOKB-UHFFFAOYSA-N 432.343 4.565 0 50 IJAA aggregator O=C(N[C@@H]1CCSc2c(F)cccc21)c1cc(S(=O)(=O)C2CCCC2)ccc1F 225477713 ZENVMSJMIXAZHS-LJQANCHMSA-N 437.533 4.648 0 50 IJAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2C)cc1 238900001 HPEUIIQOVQZUHQ-ZLNRFVROSA-N 448.906 4.708 0 50 IJAA Cc1cc(-c2ncccc2NC(=O)C(=O)Nc2cccc(Oc3ccncc3)c2)cs1 473799317 IXWNTMDKKUITGN-UHFFFAOYSA-N 430.489 4.883 0 50 IJAA C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CNC(=O)c3ccc(F)cc3)ccc2O1 1775964803 DLOABURGUKQDOF-QGZVFWFLSA-N 427.479 4.932 0 50 IJAA C[C@@H]1c2ccc(F)cc2CCN1C(=O)c1ccnc(N2CCC[C@H](Cc3cccnc3)C2)c1 1875356215 KTASPNDJRFXWTE-TZIWHRDSSA-N 444.554 4.834 0 50 IJAA CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325729646 IRMIEHUAORFBKA-KAMXEHQASA-N 448.450 4.799 0 50 IJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc(C(=O)N(C)C)c1C 657201 PPMVAVAVZJKOEX-JLHYYAGUSA-N 428.554 4.710 0 50 IJAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N1CCCCCC1 1174173 PTNKYEMZRFJLKU-UHFFFAOYSA-N 441.380 4.591 0 50 IJAA COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)cc1OC 1219047 NITCRVAWMVFPFS-UHFFFAOYSA-N 448.426 4.746 0 50 IJAA CCc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1 2929623 OCHJBAQBIRMWRT-HSZRJFAPSA-N 449.934 4.670 0 50 IJAA Cc1ccc(C)c(-n2cc(CN3CCC(N4CCC[C@H](O)C4)CC3)c(-c3ccccc3)n2)c1 12056781 LRYUOAJMZGOJPV-SANMLTNESA-N 444.623 4.577 0 50 IJAA Cn1cc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c2ccccc21 12154632 FXPCWUGKXAVKEV-FQEVSTJZSA-N 435.641 4.536 0 50 IJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)Cc1c(F)cc(F)cc1F 12430124 ILPGJTBZCGRPKT-UHFFFAOYSA-N 438.921 4.713 0 50 IJAA CC(C)c1nc(C(=O)N(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cs1 12448836 RPYOGSGOAXASSH-UHFFFAOYSA-N 426.630 4.959 0 50 IJAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)Nc2ccccc2)C1 17102441 SKHQUMWPLOVAFG-PVAVHDDUSA-N 438.549 4.731 0 50 IJAA CC(=O)c1cc(C(=O)c2ccc(I)cc2)n2cnc3ccccc3c12 25584486 OKRGHAOFHYGWQF-UHFFFAOYSA-N 440.240 4.526 0 50 IJAA Cc1cccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1C 55545174 ISDLRUNUFYYZPS-UHFFFAOYSA-N 429.564 4.643 0 50 IJAA Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F 205156403 JDCYIMQAIKEACU-HNAYVOBHSA-N 436.491 4.535 0 50 IJAA in-vitro Cc1noc2nc(-c3ccccc3)cc(C(=O)N3C[C@@H](n4cccn4)Cc4ccccc43)c12 464409556 KYONWBNGWPLLBS-FQEVSTJZSA-N 435.487 4.839 0 50 IJAA Cc1cccc(C2(O)CCN(C(=O)[C@H](C)Cc3ccc(OC(F)(F)F)cc3)CC2)c1C 857455609 LOPSWUASGWIOME-QGZVFWFLSA-N 435.486 4.891 0 50 IJAA Cc1noc2nc(-c3ccco3)cc(C(=O)N[C@H](C)c3ccc(-n4cccn4)c(F)c3)c12 1875317827 JXBNESRRXWVZDD-CYBMUJFWSA-N 431.427 4.607 0 50 IJAA O=S(=O)(Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1csc2ccc(F)cc12 2325738063 SYGICNHDNNEFQL-UHFFFAOYSA-N 443.403 4.910 0 50 IJAA CC1(C)CCC(C)(C)c2cc(S(=O)(=O)N=c3nc(-c4ccc(Cl)cc4)o[nH]3)ccc21 2325817557 AFTBGHNPCUHOEL-UHFFFAOYSA-N 445.972 4.962 0 50 IJAA COC(=O)c1ccccc1NC(=O)COc1ccc(Oc2ncc(Cl)cc2Cl)cc1 1425910 HLPJTTLVRNGTQI-UHFFFAOYSA-N 447.274 4.985 0 50 IJAA O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccc(F)cc2)c2ccc(F)cc12 2692064 RPHARLQSEQIZBG-UHFFFAOYSA-N 445.874 4.814 0 50 IJAA COCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccccc1 2838462 LTBSOFNLKOBBAT-UHFFFAOYSA-N 437.352 4.629 0 50 IJAA COC(=O)N[C@@H](c1cc(C)ccc1C)C(Br)(Br)Br 3138931 ZBZOTTINRCHTRT-JTQLQIEISA-N 443.961 4.539 0 50 IJAA O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1cccc(F)c1 8603877 DMSHEUWVNUNEED-UHFFFAOYSA-N 449.507 4.605 0 50 IJAA CC1=C(C(=O)OCCCc2ccccc2)[C@@H](c2ccccc2Br)CC(=O)N1 8893206 HUNMRBBJTRHNPF-GOSISDBHSA-N 428.326 4.503 0 50 IJAA C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3ncccc13)CCO2 12027053 JECNSOJTSSJEHB-NDEPHWFRSA-N 440.543 4.916 0 50 IJAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)Nc2ccccc2Cl)CC1 12073679 KBEJJUDCDCSBSL-UHFFFAOYSA-N 430.932 4.986 0 50 IJAA O=C(Cc1cscn1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12279425 KYXBWEXYGRGJBU-FQEVSTJZSA-N 441.560 4.611 0 50 IJAA COc1ccc(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)cc1OC 14958771 XAZJKHDGYMBFAL-HXUWFJFHSA-N 433.552 4.570 0 50 IJAA CN(C(=O)Nc1cccc(-c2nccn2C)c1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 170609730 JTNSKHAINFCOIW-MOPGFXCFSA-N 431.323 4.516 0 50 IJAA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]2CCCN21 230081748 PGYPRCDEEGWUJY-HLPJKERBSA-N 438.527 4.604 0 50 IJAA Brc1cccc(C2(CNc3nnc(-c4ccccn4)s3)CCOCC2)c1 302160572 PAEBGDUGIKRFBL-UHFFFAOYSA-N 431.359 4.523 0 50 IJAA COC12CC3C[C@@H](C1)C(NC(=O)c1cc(C)nc4ccc(Br)cc14)[C@@H](C3)C2 1875252140 IGCPFBDHBRZLBD-WOOLHTOMSA-N 429.358 4.629 0 50 IJAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2NC[C@@H]2CCCO2)cc1 1052944 PEXFORJUIUBVIG-HNNXBMFYSA-N 432.929 4.727 0 50 IJAA Cc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1C 1132010 PBAOXKVVNHMTSQ-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA COc1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1206178 DNXMMDSVBLTGLL-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA O=C(Cc1ccccc1)[C@H]1CCCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C1 11772903 ADERLLFOCACEPU-SFHVURJKSA-N 429.442 4.779 0 50 IJAA CC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@H](C)C(=O)c1ccc(Cl)cc1 12383364 CMORVICBSKYKGU-RWRYZHGASA-N 435.701 4.829 0 50 IJAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CC[C@@H]2CCCC[C@H]2C1 12434660 JWLSZPGZKUQZIX-GMAHTHKFSA-N 433.596 4.777 0 50 IJAA COC(=O)c1ccc(CN2CCC(n3c(-c4ccccn4)nc4ccccc43)CC2)cc1 14982046 JQYWYVAGSAHVBB-UHFFFAOYSA-N 426.520 4.722 0 50 IJAA Cc1c([C@H](C)NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cnn1C 20615935 ANBFFLLNFSVNIG-NSHDSACASA-N 433.459 4.639 0 50 IJAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)N(C)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 170609672 KFFSCMFDNHWOML-CTNGQTDRSA-N 445.350 4.918 0 50 IJAA C[C@@H](NC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)c1nc(C(C)(C)C)cs1 170623334 WATOAHNUQDJIFQ-GFCCVEGCSA-N 429.567 4.826 0 50 IJAA c1ccc(-n2c(Cc3cccs3)nnc2SCc2cnc(C3OCCO3)s2)cc1 253425806 IHZFBMCMWRFMAU-UHFFFAOYSA-N 442.591 4.714 0 50 IJAA c1ccc(SCc2nc(N3CCC[C@@H](c4nc[nH]n4)C3)c3c4c(sc3n2)CCC4)cc1 1875262977 UNZXIGXCIFKNFM-OAHLLOKOSA-N 448.621 4.974 0 50 IJAA CC[C@H](C)NS(=O)(=O)Cc1cccc(NC(=O)c2coc3c(F)c(Cl)ccc23)c1 2325875625 YBWGOXKOUGORRY-LBPRGKRZSA-N 438.908 4.696 0 50 IJAA C=CC(=O)Nc1ccc(C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 2325882725 WDUVXSIIFXCZCO-GOSISDBHSA-N 427.504 4.897 0 50 IJAA Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1Cl 2732497 XENSZKHRRYARTD-UHFFFAOYSA-N 448.383 4.889 0 50 IJAA Cc1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 2918322 URMTUELYSJHQMR-UHFFFAOYSA-N 434.323 4.589 0 50 IJAA O=C(N[C@@H](Cc1cc(F)c(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 4241924 YAHKXQSXDLBLDX-QFIPXVFZSA-N 441.405 4.638 0 50 IJAA CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc(COC)s2)C1 11878816 FIOBRSLEGPLKNW-QFIPXVFZSA-N 435.973 4.576 0 50 IJAA Cc1ccc(C[C@@H](C)N2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cc1 11933973 NZGXEEAKSGODSZ-JOCHJYFZSA-N 446.595 4.867 0 50 IJAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)NCCc3ccncc3)cc2Cl)CC1 11937398 QGBJFNSZMYYARN-UHFFFAOYSA-N 429.992 4.597 0 50 IJAA Cc1cccc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)c1C 12457584 LEUSMTBUFYZCIN-UHFFFAOYSA-N 447.667 4.577 0 50 IJAA O=C(N[C@H]1CCc2ccccc21)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12708168 AOSFJARPQUPBHE-VWLOTQADSA-N 438.575 4.652 0 50 IJAA Cc1nn2c(N3CCN(c4ccccn4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(F)cc1 15839990 MKKVJIQWWKJSDA-UHFFFAOYSA-N 444.558 4.863 0 50 IJAA COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cc(Cl)ccc3C)n2)cc1F 169754423 VFDIGHJVXYRFSR-UHFFFAOYSA-N 440.862 4.953 0 50 IJAA C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccco1)CC(=O)O3 254816831 RWCVMLCYBFWAQS-CRAIPNDOSA-N 438.476 4.908 0 50 IJAA FC(F)(F)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccccc3)OC4)n2)cc1 263619182 XIXQAESJHNHDAX-SFHVURJKSA-N 428.370 4.770 0 50 IJAA CC(C)[C@@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 390832750 YJLIOOYMVZHWAN-XZOQPEGZSA-N 448.494 4.503 0 50 IJAA CCCCNc1ccc(S(N)(=O)=O)cc1NC(=O)c1csc(C2CCCCC2)c1 2325840655 KHHFDDAWKVZUCE-UHFFFAOYSA-N 435.615 4.908 0 50 IJAA COc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 840145 RYEGOFJMBKANDJ-UHFFFAOYSA-N 438.549 4.531 0 50 IJAA CC(C)(C)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(N)=O)ccc3c2=O)cc1 945061 GWTKKMIOGLHIEG-UHFFFAOYSA-N 435.398 4.766 0 50 IJAA O=C(NCc1cccnc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 1214139 XELMLWONEGVQNO-GJZGRUSLSA-N 435.837 4.522 0 50 IJAA Cc1ccc(-c2csc3ncnc(SCC(=O)NCc4ccc5c(c4)OCO5)c23)cc1 2861442 IRTLKKIYSSVQED-UHFFFAOYSA-N 449.557 4.804 0 50 IJAA C[C@H](NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)c1nccs1 12042912 VVDBKMTYEQXVEN-BVZFJXPGSA-N 433.577 4.659 0 50 IJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2coc3c2C(=O)CCC3)C1 12372745 CLHBPJOIHQMEAH-INIZCTEOSA-N 426.488 4.517 0 50 IJAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1cccc2ccccc12 13124822 LGFAZDVUSBOXKR-LFVJCYFKSA-N 436.467 4.948 0 50 IJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCCC(C)C)cnc2n1CC(C)C 14537112 RKIXGBPWKGJMQU-UHFFFAOYSA-N 426.517 4.782 0 50 IJAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccc4ccccc4c3)CC2)O1)c1cccc(F)c1 14888678 XYCZXFGGTDIDFP-VWLOTQADSA-N 432.539 4.923 0 50 IJAA COc1ccccc1CN(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 14978316 DBBLDKCWMBZUHA-MHZLTWQESA-N 434.624 4.556 0 50 IJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)Cc2ccc(F)c(F)c2)C3)s1 14981475 QCUHTAGGUNAUTM-INIZCTEOSA-N 445.462 4.697 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(CC[C@@H](C)c3ccccc3)CC2)c1 15077163 LSKNLYPYSNYYHQ-OAQYLSRUSA-N 436.596 4.968 0 50 IJAA O=C(Nc1ccc(Br)cc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccco1 15775493 UQDSNRDCGFYGIF-ATVHPVEESA-N 429.245 4.591 0 50 IJAA CC1=C(C)C[C@H](C(=O)Nc2scc(-c3ccc(C)c(C)c3)c2C(N)=O)[C@@H](C(=O)O)C1 17094924 NNCIMAJJANOBSR-IRXDYDNUSA-N 426.538 4.517 0 50 IJAA CN1CCC(N2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)CC1 20293679 GQVZRROVNCUSAH-GDLZYMKVSA-N 442.603 4.841 0 50 IJAA COc1ccc2c(C)cc(N3CCC(O)(c4ccc(Br)cc4)CC3)nc2c1 23634753 NKKHTHWIZQISTO-UHFFFAOYSA-N 427.342 4.802 0 50 IJAA CC(C)N(C(=O)n1cnn(-c2ccc(Cl)cc2Cl)c1=O)c1ccc(F)cc1F 34559885 DHYXNIKICPUXJI-UHFFFAOYSA-N 427.238 4.502 0 50 IJAA O=C(CCc1ccccc1)N1CC[C@H]2[C@@H](CCCN2C(=O)c2scc3c2CCCC3)C1 43620228 ARVVNVDZUPDPPF-REWPJTCUSA-N 436.621 4.713 0 50 IJAA CN(C)c1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(Cl)c3)C2)cc1 170615273 OZLLCLWSLGNENJ-QHCPKHFHSA-N 439.968 4.946 0 50 IJAA COc1ccccc1Oc1ccc(NC(=O)NC/C=C/CNC(=O)OC(C)(C)C)cc1 170618481 MWUVFZFFSVVYDS-BQYQJAHWSA-N 427.501 4.690 0 50 IJAA Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3c(C)[nH]c4ccccc34)N(c3ccccc3)O[C@H]2C1=O 226830351 YPXKOARMYJJBTQ-ISJGIBHGSA-N 437.499 4.836 0 50 IJAA COc1ccc([C@H]2[C@H](c3nc(CC4CC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 749905762 JOURPJZYZZAMRF-NLFFAJNJSA-N 447.535 5.000 0 50 IJAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1ccc(I)cc1 1776004520 TXHJBPNKOLPDLE-UHFFFAOYSA-N 442.105 4.707 0 50 IJAA O=S(=O)(N[C@@H]1c2ccccc2CC1(F)F)c1ccc(OCC(F)F)c2ccccc12 1875343250 GSDMXAMVJYOVNN-HXUWFJFHSA-N 439.430 4.695 0 50 IJAA CCOC(=O)c1sc(NC(=O)Cc2c(Cl)cccc2Cl)c(C(=O)OCC)c1C 648330 NFAHTNNJFIOMQU-UHFFFAOYSA-N 444.336 4.898 0 50 IJAA CSc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 1133503 MUKYCLCQHMQOGJ-UHFFFAOYSA-N 444.553 4.690 0 50 IJAA COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2Br)cc(OC)c1OC 1149023 JMZGBRPWNJVQOI-UHFFFAOYSA-N 434.208 4.746 0 50 IJAA C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O 8417709 IMCULZLDMUOSGK-CYBMUJFWSA-N 448.862 4.648 0 50 IJAA Cc1ncc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)cn1 12464806 IUJJQVMZDBVPHR-QFIPXVFZSA-N 425.536 4.784 0 50 IJAA Cc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 14989599 NGSSZVGRHJFFIJ-SANMLTNESA-N 444.623 4.632 0 50 IJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N[C@@H]3CCC[C@H](C)[C@H]3C)cc2)cc1 35907747 YAJYPWFLDBNJMO-GCKMJXCFSA-N 447.626 4.607 0 50 IJAA O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)nc2ccccc12 100266582 SYRKOPHMPLPLPQ-UHFFFAOYSA-N 428.469 4.809 0 50 IJAA aggregator C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C(=O)NC2CCCCC2)C1 239165135 NNGYGBWIDHQRIL-DJIMGWMZSA-N 446.613 4.765 0 50 IJAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)N[C@@H]2CCCc3c(O)cccc32)c1 1875262415 JJVLKXOEWILQRI-RSXGOPAZSA-N 446.547 4.724 0 50 IJAA CCOC(=O)c1cnc(N[C@@H]2CC23CCC(NC(=O)[C@@H]2CCCC[C@@H]2C2CC2)CC3)s1 1875336781 MOZAFEQYHBNHGL-ANHIWTPHSA-N 445.629 4.766 0 50 IJAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccccc4Br)c3)nn12 1067006 GNHUKIOKGUHFTA-UHFFFAOYSA-N 442.342 4.738 0 50 IJAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1OC(C)C 1074705 GSXRDSQZTXQEJZ-JOCHJYFZSA-N 430.545 4.766 0 50 IJAA COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@H]1C[C@H]1c1ccccc1 1088141 QMMRCBRSMGMPBW-IRXDYDNUSA-N 437.517 4.961 0 50 IJAA COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 1088144 QMMRCBRSMGMPBW-IAGOWNOFSA-N 437.517 4.961 0 50 IJAA COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 1548097 XMXHEBAFVSFQEX-UHFFFAOYSA-N 426.488 4.827 0 50 IJAA biogenic,fda Cc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)no1 2261983 RKURDFRODCNZDK-OCCSQVGLSA-N 425.798 4.746 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2ccccc2F)c1C 2776138 UWEHDWLEJQJVMV-UHFFFAOYSA-N 426.469 4.877 0 50 IJAA COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1cccc(C)c1 2848259 BUDHNLJQRZYMAE-UHFFFAOYSA-N 430.533 4.982 0 50 IJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2c(C)cccc2C)cc1 2853006 YZSITBXWQHYDCV-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA COc1ccc(C(=O)CSc2nnc(CSCc3ccccc3Cl)n2C)cc1 2882091 RJKQWNPLOXCLFT-UHFFFAOYSA-N 433.986 4.886 0 50 IJAA CCCN(c1ccccc1CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1 6866847 ZXSVIVDBLRCPSD-QGZVFWFLSA-N 426.582 4.542 0 50 IJAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)C3CCOCC3)CC2)c1 11814652 XADXGIJBXKXGQH-UHFFFAOYSA-N 442.563 4.647 0 50 IJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CCc1[nH]nc2c1CCCC2 12430066 CIDRVLZZSDLBFR-QFIPXVFZSA-N 431.584 4.545 0 50 IJAA Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3C(=O)CCCc3ccccc3)cc2)n1 12438129 LKPXJHSWCJUGNL-RUZDIDTESA-N 444.579 4.832 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(C)c2C(=O)NC2CCCCC2)[C@H](C(=O)O)C1 17098092 DEHQHRZNOXNJIQ-QZTJIDSGSA-N 432.586 4.813 0 50 IJAA CCCCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1 22258431 DWEZGLCCKZKEIN-WQRHYEAKSA-N 446.359 4.851 0 50 IJAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 224757955 PGTZHAPAGRMNGR-RPLLJCPNSA-N 427.287 4.557 0 50 IJAA CCOC(=O)/C=C1\N[C@]2(C)CCCC[C@@H]2[C@@]12C=C(C)[C@H](c1cc(C)ccc1OC)CC2=O 230288770 WQVSDWDDNOWAJV-YMBHNFRISA-N 437.580 4.992 0 50 IJAA CC1(C)OC(=O)C2(Cc3ccc(Cl)cc3N3CC[C@H](Cc4ccccc4)C[C@H]32)C(=O)O1 247940756 GGWQNCHYUDPHSC-UTKZUKDTSA-N 439.939 4.546 0 50 IJAA Cc1cnc(O)n1-c1ccc(-c2noc([C@H]3CCCN3Cc3ccc(Cl)cc3)n2)cc1 1875353014 UKMCGVUPIVFJCC-HXUWFJFHSA-N 435.915 4.927 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 844974 KTXVGXNBZJXIMD-UHFFFAOYSA-N 444.344 4.535 0 50 IJAA COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 1060358 AQNWCORHMQGEQM-QHCPKHFHSA-N 438.487 4.751 0 50 IJAA CCOC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 1120921 SWJTYZQEWVQLQL-UHFFFAOYSA-N 428.444 4.937 0 50 IJAA CCOc1cc(C(=O)NC(=S)Nc2nc3ccccc3s2)cc(OCC)c1OCC 1174354 DUEJYIZNLBAMAY-UHFFFAOYSA-N 445.566 4.619 0 50 IJAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(F)cc1 2796680 AYOITSJSZKSRSR-UHFFFAOYSA-N 443.902 4.973 0 50 IJAA O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Br)o1 2812929 LEIHYBBQFFGBFH-UHFFFAOYSA-N 429.339 4.759 0 50 IJAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 2836658 CPOKSEIDPCAKDX-UHFFFAOYSA-N 434.315 4.547 0 50 IJAA Cc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(CN4CCCCC4)s3)N3CCC[C@@]23C1=O 11816970 XKUFNBZSMYHVML-DPPGTGKWSA-N 449.664 4.980 0 50 IJAA COc1cc(C[C@]2(CCC(=O)N[C@@H](C)c3cccc4ccccc34)CCC(=O)N2)ccc1F 11974263 FRCWBTBVCXOJNK-MYUZEXMDSA-N 448.538 4.836 0 50 IJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccc2[nH]cnc2c1 12197722 KUJKDALOPLHGIN-SFHVURJKSA-N 444.501 4.608 0 50 IJAA COc1cc([C@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1cccc(F)c1 12419457 WCSNOFXUZSABQV-LJQANCHMSA-N 445.446 4.696 0 50 IJAA O=c1/c(=C/c2ccccc2OCc2c(F)cccc2Cl)sc2nc3ccccc3n12 15012083 GCFLXUVOVPXYDZ-MTJSOVHGSA-N 436.895 4.828 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2cc(CC(C)C)[nH]n2)C1 15072521 YSUDIRJMLMCPPX-KRWDZBQOSA-N 432.996 4.901 0 50 IJAA O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2ccccc2C(F)(F)F)CC1 23159642 DGDRVMKROYKGNN-UHFFFAOYSA-N 428.458 4.742 0 50 IJAA COc1cc(C(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@H]2C)nn1C 475489984 XHHVKUVZXRNUHT-WMLDXEAASA-N 434.927 4.912 0 50 IJAA Cc1ccc(S(=O)(=O)C(NC(=O)c2ccc(Br)cc2)=C(Cl)Cl)cc1 1857800073 CUUCDODAIIQJDA-UHFFFAOYSA-N 449.153 4.565 0 50 IJAA C[C@]1(c2c(F)cccc2F)C[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1875260298 AWDWTSMQBSOCEG-QKKBWIMNSA-N 440.412 4.737 0 50 IJAA Cc1cc(C)c(CC(=O)N=[S@](C)(=O)C2CCN(C(=O)CC(C)(C)C3CC3)CC2)c(C)c1 2332238975 SERONOSOEBVJLW-WJOKGBTCSA-N 446.657 4.596 0 50 IJAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)CCc1ccccc1 1126177 JPYBGZHKWPMVCI-UHFFFAOYSA-N 449.967 4.828 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(F)cc2)cc1 1167962 PXLINZDXNFOALZ-UHFFFAOYSA-N 426.513 4.585 0 50 IJAA O=C(O)CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1 2657838 CAJZLKKHVFKGMV-UHFFFAOYSA-N 445.544 4.994 0 50 IJAA O=C(CN1CCCCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 8441397 ZLYPXKYAVPZGFR-UHFFFAOYSA-N 435.749 4.758 0 50 IJAA O=C(c1ccco1)N1CC[C@H]2[C@H](CCC(=O)N2CC(c2ccccc2)c2ccccc2)C1 12001610 PGJAFEJQHKZQFS-VWNXMTODSA-N 428.532 4.565 0 50 IJAA Cn1c(SCc2ccccc2F)nnc1[C@H](Cc1ccccc1)NC(=O)c1ccoc1 12244832 LJKUQJRHEYKKER-FQEVSTJZSA-N 436.512 4.553 0 50 IJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cc(C(C)C)[nH]n2)CC1 12305547 LYDTZDSTNFCNMK-UHFFFAOYSA-N 437.506 4.940 0 50 IJAA CC(C)N(Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)C[C@H]1CCC(=O)N1 12385350 UBWFSLLRPORAQB-HSZRJFAPSA-N 442.563 4.834 0 50 IJAA O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)c1)c1ccco1 13942702 ZEARZRPAUZXVTE-UHFFFAOYSA-N 440.411 4.830 0 50 IJAA Cc1ccc2nc(C)cc(C(=O)N3CCC[C@H](N4CCN(c5ccccc5C)CC4)C3)c2c1 15074224 YWFLWLKDSWNFJN-QHCPKHFHSA-N 442.607 4.587 0 50 IJAA COc1ccc2c(c1)C1=C([C@@H](c3ccccc3F)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=N1 25783921 ANMWZQSRUSFVKA-BJKOFHAPSA-N 444.441 4.778 0 50 IJAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C2CCN(c3ccccc3)CC2)CC1 77381090 SPVHKSUWMSMRNX-UHFFFAOYSA-N 436.596 4.552 0 50 IJAA Cc1c(CNc2cc(C(=O)N[C@@H](C(C)C)C3(CO)CC=CC3)ccn2)oc2ccccc12 1875360682 FVAONGRCZMSAAT-DEOSSOPVSA-N 433.552 4.831 0 50 IJAA COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1 623012 OGWXVJWMIHRRFB-UHFFFAOYSA-N 430.533 4.598 0 50 IJAA CC(C)c1ccc(OCc2cccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2)cc1 653958 OZEKAVSUJBHDDW-QFIPXVFZSA-N 438.421 4.810 0 50 IJAA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 725791 UDPGHBMLPMRGPN-RUZDIDTESA-N 442.515 4.679 0 50 IJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccccc2C(F)(F)F)o1 1044293 GHSWYBPREWWVJA-UHFFFAOYSA-N 435.398 4.546 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C(N)=O)c1C 1200814 GRRXVHXJZJVDHF-UHFFFAOYSA-N 443.356 4.588 0 50 IJAA COc1ccc([C@H]2OC(=O)N(CCc3ccc(C)cc3)[C@@]2(O)c2ccc(OC)cc2)cc1 1428121 YNHZDVCUKAUOMS-AOYPEHQESA-N 433.504 4.594 0 50 IJAA COc1ccc(C(=O)/N=c2\sc3c(n2CC(=O)c2ccc(Cl)cc2)CCCC3)cc1 2546768 ARGSSJMRSMCMTJ-BZZOAKBMSA-N 440.952 4.714 0 50 IJAA COc1ccc(C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 2891177 ININJKDDCJFYSR-UHFFFAOYSA-N 438.549 4.982 0 50 IJAA COc1cccc([C@H]2CCCN2C(=O)c2cc(COc3cccc4cccnc34)on2)c1 14978933 YDUXXXHVGYLRFP-JOCHJYFZSA-N 429.476 4.788 0 50 IJAA COc1cccc(C(=O)N2CCN(Cc3nc(-c4ccc5ccccc5c4)oc3C)CC2)c1 19839426 UZKFWLZCKPWCGR-UHFFFAOYSA-N 441.531 4.770 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCCOc1ccccc1Cl 23128382 YTRQXIAFEWXSLY-UYRXBGFRSA-N 432.929 4.725 0 50 IJAA COc1ccccc1N1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1 36352306 ALKQWEGPTSIZLI-UHFFFAOYSA-N 431.561 4.647 0 50 IJAA CC[C@H](NC(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 100118909 DMFZBFSDPYBGJX-CNNODRBYSA-N 437.584 4.926 0 50 IJAA C[C@@H]1CCc2c(sc3nc(COC(=O)C45C[C@H]6C[C@@H](CC(Cl)(C6)C4)C5)[nH]c(=O)c23)C1 222010854 IYYPIDPMBVKJBD-UGALGDQCSA-N 447.000 4.730 0 50 IJAA C/C=C(\C)C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@@H](OC(=O)C(C)=C(C)C)[C@H]21 252428376 AVECJVSAHPKONZ-SGXYLOHQSA-N 442.552 4.751 0 50 IJAA CCOC(=O)c1sc(NC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C 1002812 IHFWLQWWIRVQKN-UHFFFAOYSA-N 444.336 4.898 0 50 IJAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)c(OC)c2)cc1 1123773 NEEQKVFQGFNQDG-OAHLLOKOSA-N 443.569 4.594 0 50 IJAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C(=O)/C=C/c1ccccc1)CC2 12129049 FOOZEUFOQDJGBU-AKNQKSQZSA-N 442.603 4.957 0 50 IJAA CCCn1cc(CN(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)c(C)n1 12710487 BOZTYSDTRWVXGT-MHZLTWQESA-N 438.660 4.803 0 50 IJAA COc1cccc([C@H]2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC 101032076 HUNRMRVXJJPMKT-OAHLLOKOSA-N 434.830 4.606 0 50 IJAA CC(C)c1c2cc(-c3ccnc(NC4CCC(NC5CCOCC5)CC4)n3)ccc2nn1C 214463289 LHIUZPIDLZYPRL-UHFFFAOYSA-N 448.615 4.645 0 50 IJAA COCCc1nc2cc(NC(=O)Nc3ccc(N4CCSCC4)c(C)c3)ccc2o1 753541564 NTNLQZHLRSAEAZ-UHFFFAOYSA-N 426.542 4.522 0 50 IJAA C[C@]1(c2c(F)cccc2F)C[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1875260300 AWDWTSMQBSOCEG-SZNDQCEHSA-N 440.412 4.737 0 50 IJAA O=C(Nc1cccc(CSC2CCCC2)c1)C(=O)Nc1ccccc1Cn1ccnc1 1875264787 VHZYHYLNMBBXBX-UHFFFAOYSA-N 434.565 4.684 0 50 IJAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1C 1059862 GFTOQNYXPTZIEE-UHFFFAOYSA-N 432.505 4.642 0 50 IJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccccc2Br)NC(=S)N1 1191389 PJZSUVXENFOWJW-MRXNPFEDSA-N 436.762 4.534 0 50 IJAA Cc1nn(Cc2ccc(C(=O)Nc3ccc(Cl)cc3F)o2)c(C)c1Br 2761064 LEIQQOMUPMCOIO-UHFFFAOYSA-N 426.673 4.949 0 50 IJAA CSCC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 2816769 MAEJLATWBATNFV-JOCHJYFZSA-N 448.544 4.542 0 50 IJAA CCOC(=O)c1sc(NC(=S)Nc2ccc3c(c2)CCC3)c(C(=O)OCC)c1C 2858197 OUOXLXAEOGJAGS-UHFFFAOYSA-N 432.567 4.708 0 50 IJAA CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3784334 BFVNEYDCFJNLGN-UHFFFAOYSA-N 438.535 4.533 0 50 IJAA investigational COc1cccc2c1OC[C@@H](N1CCC(C(O)(c3ccccc3)c3ccccc3)CC1)C2 12459644 QJGMOCICYQTLQN-VWLOTQADSA-N 429.560 4.647 0 50 IJAA COc1ccc(C(=O)c2sc(CCn3ccc(C)n3)nc2-c2ccc(OC)cc2)cc1 20605991 QGFSVOXQNKIJSJ-UHFFFAOYSA-N 433.533 4.806 0 50 IJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@H]3C=C(CCCCCCC1)[C@@H]34)C2 257358182 SADZDTGPIAWMDY-YWLIXFEYSA-N 435.612 4.935 0 50 IJAA Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)SCC(=O)N4)c12 1462323835 PRFLYTJOVQQBHX-UHFFFAOYSA-N 437.569 4.915 0 50 IJAA CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)c2ccc3c(Br)cncc3c2)c1 2325840157 RIOUIXBBIYCNPF-CQSZACIVSA-N 440.341 4.912 0 50 IJAA CC1(C)O[C@@H]2[C@H]3C[C@H](C(=O)N=c4cc[nH]c5ccc(Oc6ccccc6)cc45)[C@@H](C3)[C@H]2O1 2325840354 YVSMLOJODLWROD-JERDQVGFSA-N 430.504 4.564 0 50 IJAA CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cccc(-c2ccc(O)nc2)c1 2325854215 SHOAYNYSBVJATM-JOCHJYFZSA-N 447.535 4.919 0 50 IJAA Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C 685832 DIIXVTZTPVTPIZ-UHFFFAOYSA-N 437.521 4.830 0 50 IJAA Cc1nn(C[C@@H](O)CN2c3ccccc3Sc3ccccc32)c(C)c1Br 706993 GPGOSCYGHUNOLB-HNNXBMFYSA-N 430.371 4.926 0 50 IJAA Cc1ccccc1OCC(=O)Nc1ccc(NC(=O)COc2ccccc2C)c(Cl)c1 1146892 BWUMWYUIYADRKE-UHFFFAOYSA-N 438.911 4.992 0 50 IJAA CCOc1ccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)cc1 2225447 WYVQYIWAEGRDOK-UHFFFAOYSA-N 433.331 4.934 0 50 IJAA C[C@]12C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 9371722 AILZYYFTVCEUHR-WOVMPUMLSA-N 443.886 4.825 0 50 IJAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@H]4C)c3C)C2)cc(OC)c1OC 9559812 GYNIGXQVEMIMCO-WTANOLMUSA-N 441.524 4.607 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccccc3Cl)C2)c(OC)c1 12002144 FLZUVPOWPMCSJB-SFHVURJKSA-N 430.976 4.666 0 50 IJAA Cc1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)sc2ncnc(NC3CCCC3)c12 12217372 QRXNWOQGFAMGAP-INIZCTEOSA-N 435.475 4.783 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)sc3c2CCCC3)cc1 17102376 ZROXTFIPEZYKFD-DLBZAZTESA-N 438.549 4.793 0 50 IJAA CCCCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)cc2)cc1 36410591 XORVAHQXRDLSFT-DEOSSOPVSA-N 445.519 4.786 0 50 IJAA in-vitro CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239212561 SYCWZYNGUUMWOW-DFEHZGFQSA-N 443.496 4.582 0 50 IJAA C[C@@H](CC(=O)NCc1cccc(OC(F)F)c1)C1CCN(C(=O)OC(C)(C)C)CC1 241124250 JGRVPHOYMHYVLY-HNNXBMFYSA-N 426.504 4.578 0 50 IJAA O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CCn3c(cc4ccccc43)C2)C1 462843952 KLRMMCBJPCKAAI-QFIPXVFZSA-N 437.543 4.689 0 50 IJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)ccc21 900727839 HGSLWIHJSALCSH-RUZDIDTESA-N 449.510 4.947 0 50 IJAA Cc1cc(OC[C@@H](O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)c(C(C)C)cc1Cl 917641002 VBQLZDFAXQVSTD-AWEZNQCLSA-N 444.881 4.665 0 50 IJAA CN(C(=O)c1ccccc1-c1ncc(-c2ccccc2)o1)[C@@H]1CS(=O)(=O)c2ccccc21 1875252271 WCWRCGGFTSGMGT-OAQYLSRUSA-N 444.512 4.609 0 50 IJAA CC(C)Oc1ccc([C@@H](O)CNC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325740414 MQDWYKCDQSVGQV-JHKHSNKQSA-N 436.483 4.663 0 50 IJAA Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)c1 644491 SJTOYQUGZJUGMO-UHFFFAOYSA-N 433.788 4.775 0 50 IJAA CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(OCC)cc3)cc12 944071 ZMEGPWOXBJLOOJ-UHFFFAOYSA-N 437.901 4.771 0 50 IJAA CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 1127078 UWMZVUAPLFIDCQ-UHFFFAOYSA-N 434.546 4.929 0 50 IJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1 1149780 JUQZLHBQDHJNFH-UHFFFAOYSA-N 438.549 4.536 0 50 IJAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1CCCO 2866539 YTTIFYMXCLNINY-HSZRJFAPSA-N 427.456 4.513 0 50 IJAA COc1cc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)ccc1OCc1ccccc1 4426285 SGZQGFJOSQGOJW-UHFFFAOYSA-N 426.557 4.597 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cccnc3SC)C2)cc1Cl 11767439 VMDAQGOZUQQKLA-HNNXBMFYSA-N 447.988 4.737 0 50 IJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)Cc1csc(C)n1)C2 12080273 WNBDXLVQYWNEEW-KRWDZBQOSA-N 435.574 4.699 0 50 IJAA O=C(NC1(c2ccccc2)CC1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12195603 BHBMMXFWIPMUFM-UHFFFAOYSA-N 438.575 4.654 0 50 IJAA COc1ccc(F)c(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c1 12281633 XWRUXVUUXXTFPV-SANMLTNESA-N 437.511 4.515 0 50 IJAA Cc1ccc2c(CC(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccccn3)cc(=O)oc2c1 12307817 KMSZDGUKUUAADS-MUUNZHRXSA-N 449.510 4.695 0 50 IJAA COc1ccc2c(c1)O[C@@H](C)CN(CCC(=O)NC(c1ccccc1)c1ccccc1)C2 14879737 SDRJUUJIQSHYLU-FQEVSTJZSA-N 430.548 4.574 0 50 IJAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 16426367 SIDFGEYTUXEGGJ-UHFFFAOYSA-N 447.579 4.787 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C(=O)NC2CC2)C1 19641681 LCPISKHTZASENC-OLMNPRSZSA-N 444.597 4.541 0 50 IJAA Cc1cccc(Cn2nc(NC(=O)c3ccccc3OCc3c(C)noc3C)cc2C)c1 20616467 CIHAIBMBYGLDTF-UHFFFAOYSA-N 430.508 4.984 0 50 IJAA O=C(N[C@H](Cc1cccc2[nH]ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 95831049 DJVFXTSCQFAXNM-XMMPIXPASA-N 426.472 4.702 0 50 IJAA in-vitro O=C(Nc1ccccc1)NC1CCN(CCCC(=O)c2ccc(Br)cc2)CC1 253428397 JQBDVEPIGPXFBB-UHFFFAOYSA-N 444.373 4.698 0 50 IJAA CC1(C)CCc2nc(O)c(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)cc2C1 1319450174 UNOMILZVFAWKSO-UHFFFAOYSA-N 449.530 4.678 0 50 IJAA COc1nnc(-c2ccc(C)c(S(=O)(=O)N[C@@H](C)c3ccccc3)c2)c2ccccc12 1137587 IPAYWBRVWMVVMK-KRWDZBQOSA-N 433.533 4.653 0 50 IJAA Fc1ccccc1Cn1cc(C(=S)N2CCOCC2)c2cc(Br)ccc21 1161604 MJPJQJCCDDSBCT-UHFFFAOYSA-N 433.346 4.599 0 50 IJAA O[C@@H](COc1ccc(Br)cc1)Cn1c(Cc2ccccc2)nc2ccccc21 1172172 SJOUZAPTFMAFBJ-LJQANCHMSA-N 437.337 4.830 0 50 IJAA Cc1nc2sc(C(=O)Nc3ccccc3I)c(N)c2c(C)c1C 1428488 WVQHRRHLJPQOBZ-UHFFFAOYSA-N 437.306 4.661 0 50 IJAA Brc1c(Br)c(Br)c2[nH]cnc2c1Br 2528524 LOEIRDBRYBHAJB-UHFFFAOYSA-N 433.723 4.613 0 50 IJAA in-vivo COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1 9059175 FCCAQBKRBRBOQV-UHFFFAOYSA-N 437.297 4.752 0 50 IJAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1ccc(-n2cccn2)cc1 12161917 SOLMDSGFPJXJLQ-OAQYLSRUSA-N 442.485 4.562 0 50 IJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc3ccccc3n2)CC1 12307494 AWLHEJUVLREYNZ-UHFFFAOYSA-N 441.535 4.529 0 50 IJAA O=C(c1csc2nc(-c3ccccc3)cn12)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 12430993 BHXQECRFBGIOTF-KRWDZBQOSA-N 427.533 4.959 0 50 IJAA O=C(Nc1ccccc1)c1c(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)sc2c1CCC2 17102383 CNINJAOIYFFPCM-AREIWFIDSA-N 438.549 4.565 0 50 IJAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(OCCO)c2)ccc1F 20206412 SACJOSGWZRMHJC-MHZLTWQESA-N 446.522 4.834 0 50 IJAA COc1cc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)cc2c1OCO2 20515816 RQHPJOUGGLDOHI-INIZCTEOSA-N 447.491 4.908 0 50 IJAA C[S@@](=O)CCNC(=O)NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 745269964 GSAYUXPQTWZHOL-APYJYERMSA-N 445.588 4.645 0 50 IJAA C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(=O)NC2CC2)c(Cl)c1 1875253376 JSGQIYAENCACRQ-LLVKDONJSA-N 426.822 4.657 0 50 IJAA C[C@@H](NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)c1ccccc1 843093 FINRMUJBVRWREE-QGZVFWFLSA-N 442.968 4.797 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc3c2=O)cc1 1088886 MEBYHFPDCVDLSA-UHFFFAOYSA-N 449.507 4.654 0 50 IJAA CSc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c1 1163423 FHMXCVDFTGIAKT-UHFFFAOYSA-N 436.574 4.510 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccncc2)cc1 1474829 PSXMHUDSYFSAJZ-UHFFFAOYSA-N 429.549 4.985 0 50 IJAA C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 2988980 JYVGCJPIZXPWBX-OAHLLOKOSA-N 430.526 4.746 0 50 IJAA CCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1cn(CC)c2ccccc12 4758605 XUMARZGDLSOHEI-UHFFFAOYSA-N 425.602 4.871 0 50 IJAA COc1cccc(C[C@H](C2CCN(C(=O)C3CCCCC3)CC2)N(C)C(=O)CC(C)C)c1 11786735 ZNOKMTJDWCYXSF-RUZDIDTESA-N 442.644 4.930 0 50 IJAA COc1ccc2cc(-c3n[nH]cc3CN3CCC(OCc4cccnc4)CC3)ccc2c1 12447172 KOAWFJSVJFQLAB-UHFFFAOYSA-N 428.536 4.815 0 50 IJAA O=C(COc1ccc(Br)cc1)Nc1cccc(NC(=O)c2ccccc2)c1 13631894 VYFHBOOXIZQJBB-UHFFFAOYSA-N 425.282 4.719 0 50 IJAA CCn1c(SCCOc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 13944977 NAOMSYJGNHFDEO-OAHLLOKOSA-N 430.961 4.614 0 50 IJAA CC(C)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@@H](C(=O)NCCc2ccccc2)C1 14744982 LSJOYZOBHVOJSZ-JYFHCDHNSA-N 434.624 4.507 0 50 IJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cn(CC)nc2C)CC1 15064020 DVSJEOODZGOWIM-UHFFFAOYSA-N 437.506 4.618 0 50 IJAA O=C(NC[C@H]1CCCN2CCCC[C@@H]12)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 170613666 LZZAOCRBQCFRGS-KOSHJBKYSA-N 449.982 4.638 0 50 IJAA CCCCN(CCN1C[C@H]2CC(Cl)=CC[C@H]2C1)CN1C[C@@H]2CC=C(Cl)C[C@H]2C1 253487151 FUPHRLAFWMRUCX-BURNTYAHSA-N 426.476 4.975 0 50 IJAA 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[C@]3(C)[C@@H]1[C@H]2C 253598813 FWCXELAAYFYCSR-QKKIGMCMSA-N 432.645 4.765 0 50 IJAA biogenic,in-vitro CCC1(CC)CN(S(=O)(=O)c2cc(Br)c(F)cc2F)c2ccccc21 1463373643 CXUCSUPIOOQBSF-UHFFFAOYSA-N 430.314 4.994 0 50 IJAA Cc1ccc([C@@H](OC[C@H](O)CNC2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 1875258622 OXSCQEPFKAZKIV-IZLXSDGUSA-N 448.582 4.860 0 50 IJAA CSc1ccc(Cl)cc1NS(=O)(=O)c1c[nH]c2ncc(Br)cc12 1875349438 WZGDYYYCLBEPTF-UHFFFAOYSA-N 432.752 4.502 0 50 IJAA Cc1ccc(C)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 660952 YKGLUOBTQNEHQT-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CCOC(=O)c1sc(NC(=O)COc2cc(C)ccc2C(C)C)c(C(=O)OCC)c1C 846878 LAOSSFUXEWRMHX-UHFFFAOYSA-N 447.553 4.859 0 50 IJAA COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1C 1152483 SWFFXGJMANDAJQ-QHCPKHFHSA-N 431.561 4.897 0 50 IJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2ccncc2)cc1 2374372 XAOQORDOGWCWMM-UHFFFAOYSA-N 437.475 4.647 0 50 IJAA O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OCC1c2ccccc2-c2ccccc21 2568205 IHHULIKSMJSELI-RUZDIDTESA-N 438.483 4.928 0 50 IJAA in-vitro Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1Cl 2878279 NLAUWWLETIWXLJ-UHFFFAOYSA-N 439.899 4.583 0 50 IJAA Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2963891 XCDDESXMGPMCON-ZKKFKWFVSA-N 444.328 4.898 0 50 IJAA biogenic CCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 8443160 HVOPBSHRQXQJNP-UHFFFAOYSA-N 443.547 4.690 0 50 IJAA O=C(NCc1cc2ccccc2s1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 12431676 RPPSHDGVNAWTBO-UHFFFAOYSA-N 434.561 4.611 0 50 IJAA COc1cc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc(OC)c1 15071862 VZRTTXLLMQBWSE-FQEVSTJZSA-N 438.597 4.504 0 50 IJAA COc1cccc(NC(=O)CCC2CCN(C(=O)Nc3ccc(OC)cc3C)CC2)c1 15074002 PULBWDGPQVDBBK-UHFFFAOYSA-N 425.529 4.675 0 50 IJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc3nccnc23)c1 20109897 JBRITMCUWHAYNJ-AREMUKBSSA-N 434.499 4.908 0 50 IJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1 55252943 PJNUYSBJNMQOPN-FQEVSTJZSA-N 443.469 4.950 0 50 IJAA O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1 84758479 ZKIAIYBUSXZPLP-UHFFFAOYSA-N 433.577 4.724 0 50 IJAA fda COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc2c1OCO2 253399668 DEKIJAHTYGAYRE-QGZVFWFLSA-N 442.423 4.638 0 50 IJAA biogenic O=C(C1CC1)N1CCC[C@@H](CNCc2ccccc2OCc2c(F)cccc2Cl)C1 952965849 CXSBPQFRRYRQBO-KRWDZBQOSA-N 430.951 4.796 0 50 IJAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3cc(C)n(-c4cccc(F)c4)n3)c12 1776004898 QLKNLUBEVKAJAN-UHFFFAOYSA-N 440.482 4.829 0 50 IJAA Cc1ccccc1N(CC(=O)NC(C)C)C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 1875374280 IHDQVVJERVPUNO-UHFFFAOYSA-N 446.576 4.875 0 50 IJAA CCc1ccc([C@H]2CCN(C(=O)c3ccccc3NS(=O)(=O)c3cccs3)C2)cc1 2325727097 OAJAZHNAICRZLC-IBGZPJMESA-N 440.590 4.741 0 50 IJAA C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1)c1ccccc1 980276 SCFNNSSXPVARLK-QGZVFWFLSA-N 442.968 4.797 0 50 IJAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 991817 QOFXJHDKQFETEV-UHFFFAOYSA-N 428.366 4.908 0 50 IJAA CC(C)(C)NC(=O)COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)cc1 1095634 UDNLEBURFMEQBL-UHFFFAOYSA-N 439.737 4.648 0 50 IJAA CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 1143113 UKEVWAJCTXTIHD-AWNIVKPZSA-N 441.578 4.893 0 50 IJAA Cc1ccccc1S(=O)(=O)Nc1cc(Br)c2oc3c(c2c1)C(=O)CCC3 1208147 XDUSKJPPQCWKKK-UHFFFAOYSA-N 434.311 4.824 0 50 IJAA Cc1cc(=O)oc2cc(OCC(=O)c3ccccc3)cc(OCC(=O)c3ccccc3)c12 1215602 XXJAIXJZFOIOFD-UHFFFAOYSA-N 428.440 4.625 0 50 IJAA CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 2320486 BXIRFNUOFLMUSX-LOSJGSFVSA-N 440.543 4.798 0 50 IJAA CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 2704447 PGICWMAQYOLGFS-MOSHPQCFSA-N 449.919 4.678 0 50 IJAA C[C@@H](Cc1ccccn1)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12460182 ISHAJITUHDTGNJ-NRFANRHFSA-N 431.584 4.508 0 50 IJAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 14536949 ZNWBXRXMZCJHIM-LOSJGSFVSA-N 446.566 4.702 0 50 IJAA Cc1cccc2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(-c3cccnc3)nc12 17100550 GAJBLHVNBWYGSI-UHFFFAOYSA-N 436.559 5.000 0 50 IJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CCCC3)C1 19641673 MDZNQBAQTNSFBQ-ZWKOTPCHSA-N 444.597 4.685 0 50 IJAA CC(=O)CC[C@H]1C(=O)c2c(O)cc(O[C@H](C)CCCc3ccccc3)cc2N(C=O)[C@@H]1C 71769538 RJCHLQZXSWIIAI-WOIUINJBSA-N 437.536 4.715 0 50 IJAA Cc1cccc(N2CCN(Cc3cc(-c4cccs4)ccc3OCC(=O)O)CC2)c1C 299782873 JOCMDQDHOLJTIH-UHFFFAOYSA-N 436.577 4.818 0 50 IJAA CC(C)n1ncc2c1C[C@H](N[C@H](c1cccc(Br)c1)C1CCOCC1)CC2 478319189 ZHKSTBQZLGPART-IRLDBZIGSA-N 432.406 4.841 0 50 IJAA CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc2c1CCC2 729801 GKNWYRMNPKAHPE-UHFFFAOYSA-N 438.343 4.502 0 50 IJAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccccc2Br)NC(=S)N1 1188842 ILSXYFANNGQOFW-INIZCTEOSA-N 436.762 4.534 0 50 IJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Oc1ccccc1 2735031 YGGIPMASWJQUIG-UHFFFAOYSA-N 436.533 4.906 0 50 IJAA Cc1cccc(-n2ccnc2CN2CCC[C@H](CNC(=O)c3cccc4ccccc34)C2)c1 11663507 IIHHYAIOQRLJQJ-JOCHJYFZSA-N 438.575 4.976 0 50 IJAA COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)c3ccncc3)CC2)cc1OC 12149672 NLGRXFOAJZVVNC-UHFFFAOYSA-N 442.519 4.593 0 50 IJAA Cc1cc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)nc(C)n1 12573812 XINMSGYWRUIZCR-UHFFFAOYSA-N 434.628 4.741 0 50 IJAA N=c1n(CC(=O)c2ccc(Br)s2)c2ccccc2n1Cc1ccccc1 13154801 HHZKBYQABQRWDJ-UHFFFAOYSA-N 426.339 4.677 0 50 IJAA O=C1[C@H]2[C@@H](c3cccc(Br)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 138429098 GNQZNWLVJIDMTL-PWRODBHTSA-N 449.304 4.500 0 50 IJAA CCCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(-c2ccc(Cl)cc2)n1 169756971 MJSMUHNOVMCLFI-UHFFFAOYSA-N 446.334 4.817 0 50 IJAA O=C(NCc1coc(-c2ccccc2)n1)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 438120662 WQUUNASZKATEJO-UHFFFAOYSA-N 429.358 4.732 0 50 IJAA O=c1cc(CN2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c2cc3c(cc2o1)CCC3 726598896 BBDNLOCROOOERK-LJQANCHMSA-N 445.494 4.850 0 50 IJAA Cc1cc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c(C)n1CCC1=CCCCC1 745883449 DETUQCCGGPJBHG-UHFFFAOYSA-N 433.508 4.684 0 50 IJAA CCOc1cc(-c2nnc(-c3ccc(OC)c(OC)c3)o2)cc(Br)c1OC 1875254098 DHAJYPNWWCOWOI-UHFFFAOYSA-N 435.274 4.591 0 50 IJAA Cc1cc(-n2ccnc2)ccc1C(=O)N[C@H]1C[C@H](c2ccc(F)c(Br)c2)C1 2325747762 ZCCZUOQRWPFCNW-WKILWMFISA-N 428.305 4.758 0 50 IJAA CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 633430 WSEZWDSYYPQFQC-UHFFFAOYSA-N 445.544 4.824 0 50 IJAA CCOc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc(OCC)c1OCC 724552 FPBCPDYDRZLHEI-UHFFFAOYSA-N 436.961 4.971 0 50 IJAA COc1cc(C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc(OC)c1OC 959506 YTURASJIVQLGJS-UHFFFAOYSA-N 441.867 4.837 0 50 IJAA CCOC(=O)c1sc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)c(C(=O)OCC)c1C 1009447 KWZQKZOPUGFUBB-GXFFZTMASA-N 448.368 4.940 0 50 IJAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)OC2(CCCCC2)[C@]1(C)O 1097606 SQSBTVGPWOKGNJ-IBGZPJMESA-N 426.435 4.781 0 50 IJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1 1181724 PXGOMGIXCYJMKV-UHFFFAOYSA-N 445.500 4.821 0 50 IJAA Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 1215037 LSMUFSNEUYKRBE-UHFFFAOYSA-N 428.941 4.791 0 50 IJAA CC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1cccc(C(C)=O)c1 2746304 LZRSWSZLTWOQHU-QHCPKHFHSA-N 430.504 4.890 0 50 IJAA CCOc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OCC)c1OCC 4056113 CGGYYSGTOMVSFS-UHFFFAOYSA-N 429.513 4.948 0 50 IJAA CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CCCc2cccs2)C3)n1 12150467 RPLUXBQYAMXILK-MRXNPFEDSA-N 443.569 4.509 0 50 IJAA COC(=O)c1sc2nc(CN3CCCCCC3)ccc2c1NC(=O)c1ccsc1 12247140 ZHJCTCKAFCUMFB-UHFFFAOYSA-N 429.567 4.773 0 50 IJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2F)CC1 15064101 JZTCXVYOMKVPIK-QHCPKHFHSA-N 442.550 4.807 0 50 IJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2cc(C3CC3)n[nH]2)c(F)c1 15068402 AUCYGXRPNJRHNZ-UHFFFAOYSA-N 431.515 4.920 0 50 IJAA O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1C[C@H](O)c1ccccc1C(F)(F)F 170652033 DXXZLVMEBWUZIW-FQEVSTJZSA-N 437.421 4.725 0 50 IJAA O=C(Nc1cccc2ccccc12)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239439977 ZZTIUBVCIBVSPX-IJPOMDLSSA-N 434.495 4.650 0 50 IJAA O=C(c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O)N1CCC[C@@H](c2ccncc2)C1 328591993 LFYNKCRVOLDLME-OAHLLOKOSA-N 425.891 4.544 0 50 IJAA COc1cc(CNC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)c2ccccc2n1 460514482 QWRKAEKZWBFDOA-UHFFFAOYSA-N 449.532 4.623 0 50 IJAA O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCCC1)c1cccc(Nc2ccccc2)c1 1875259308 QURPEJOQCUSAFE-RUZDIDTESA-N 427.548 4.784 0 50 IJAA Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1c2ccccc2C[C@H]2CCCC[C@@H]21 2325862143 KIQIWOHYOMCULA-XXBNENTESA-N 440.609 4.834 0 50 IJAA COc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(OC)c1 724294 VJTLAXWGXWQSJQ-UHFFFAOYSA-N 445.338 4.746 0 50 IJAA C[C@@H](NC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)c1ccccc1 1130505 SZTHHFJJKORWKU-QGZVFWFLSA-N 431.923 4.984 0 50 IJAA COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 1143179 FFIVUXRRUCSBEK-UHFFFAOYSA-N 427.526 4.820 0 50 IJAA O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccccc1 1431703 BUWFHWWMDLYXET-UHFFFAOYSA-N 435.349 4.711 0 50 IJAA Cc1cccn2c(CN(C)C(C3CC3)C3CC3)c(C(=O)N(C)CCc3ccccc3)nc12 12446546 PDSKSQGQNWLXAN-UHFFFAOYSA-N 430.596 4.578 0 50 IJAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]12 15223509 ACFOJLAQJKRVIR-ZCOIRKDISA-N 441.914 4.788 0 50 IJAA COCCn1cc(C(=O)N[C@@H]2CCCc3c2[nH]c2c(Cl)cccc32)c2ccccc2c1=O 169774032 OUWVYQKXEAGOJK-OAQYLSRUSA-N 449.938 4.590 0 50 IJAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC(N(C)C(=O)[C@@H]3C[C@H]3c3ccc(C)s3)CC2)s1 252518034 XSICOPGTPYACDA-WTGUMLROSA-N 442.650 4.783 0 50 IJAA CC(C)(C)c1ccc(-n2nc(CCOC3CCCCC3)nc2CCn2ccccc2=O)cc1 1875347356 MACBNNXFJSSPGJ-UHFFFAOYSA-N 448.611 4.861 0 50 IJAA CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CC(C)(C)OC2 752939 LCYQNLDWQPJOTP-UHFFFAOYSA-N 438.343 4.791 0 50 IJAA CCOc1ccc(N[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1052984 MGLGSAPUSSYHFS-QFIPXVFZSA-N 430.957 4.870 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 1067943 PEZVDUHFMOGEAN-PKOBYXMFSA-N 443.429 4.590 0 50 IJAA CN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1112871 MTPIQBWJFOXQIF-UHFFFAOYSA-N 448.903 4.531 0 50 IJAA COc1ccc(Cc2nnc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)s2)cc1 1133406 MPJREFIOUQCZQM-NSHDSACASA-N 438.336 4.850 0 50 IJAA OC[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2sc(N3CCCC3)nc2Cl)C1 12613175 CLZYVPWFMUHSAU-NRFANRHFSA-N 440.440 4.867 0 50 IJAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2sccc2C)O3)n1 14881606 MCQZQBQLJGBFAI-AWEZNQCLSA-N 431.970 4.622 0 50 IJAA CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCOCC2)cc1 15859643 HUDIIASPFBCNHX-HXUWFJFHSA-N 439.581 4.504 0 50 IJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CC3(CC(=O)O)CCCC3)c2C(N)=O)C1 17099176 XORXROQYLMEZPP-CQSZACIVSA-N 434.602 4.752 0 50 IJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2nc3c(s2)CCCC3)CC1 19789699 PJHPHNKOJAGOGU-UHFFFAOYSA-N 428.598 4.636 0 50 IJAA O=C(Nc1ccc(F)cc1)C1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)CC1 301396831 GOJQKZUMNZTKCA-UHFFFAOYSA-N 445.420 4.552 0 50 IJAA Cc1cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)o3)CC2)c(C)o1 431438983 QTEPXJKHBPBBMQ-UHFFFAOYSA-N 446.425 4.773 0 50 IJAA COc1ccccc1-c1cnc(COC(=O)c2cc3cc(Br)ccc3[nH]2)o1 1875260975 YWZUHJVUIWDHSV-UHFFFAOYSA-N 427.254 4.951 0 50 IJAA O=C(c1cc(-c2ccc3ccccc3c2)[nH]n1)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1 1875332179 JWYHCPVJBOVHPF-GOSISDBHSA-N 439.441 4.923 0 50 IJAA Cc1cc(-c2nnc(N(C)[C@@H]3[C@H]4CCC[C@H]43)n2C[C@H](C)CN2CCCC2)c2ccccc2n1 1875335218 WZYYDNSELPJNSB-AQHVHYGPSA-N 444.627 4.768 0 50 IJAA C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 1073029 CPLUWDCDXQERKX-INIZCTEOSA-N 428.941 4.656 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(CSCc2ccccc2)n1C 1109708 HSEJMZINFANQRJ-UHFFFAOYSA-N 449.001 4.641 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(Br)c3)n2)cc1 1157489 YLOOYFKNOLHYJD-UHFFFAOYSA-N 448.367 4.708 0 50 IJAA CCOc1cc(C=O)cc(Br)c1OCC(=O)Nc1cccc2ccccc12 2766874 MDLJOZYFUMEEOH-UHFFFAOYSA-N 428.282 4.831 0 50 IJAA CCOc1cc(NC(=O)CSc2nccc(-c3cccs3)n2)ccc1OC(F)F 2792239 CDVFZEBVIIXHED-UHFFFAOYSA-N 437.493 4.936 0 50 IJAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc(Cl)cc1 2954701 YXIFQWIFFKUENO-UHFFFAOYSA-N 434.304 4.966 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C/C(C)=C/c3ccco3)C2)c(OC)c1 11844312 OWNUHMTZOAKPJX-SSUIOBEFSA-N 426.557 4.509 0 50 IJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccco2)c1OC 12112272 NKVFLFUIZFGDPX-VWLOTQADSA-N 430.504 4.885 0 50 IJAA CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cs1 12200083 RRRWGVVMWAFXFJ-UHFFFAOYSA-N 442.972 4.890 0 50 IJAA O=C(c1nc2sccn2c1CN1CCC[C@@H]1c1nccs1)N1CCCCCCC1 12305347 WRGBVZOKCJTTCW-MRXNPFEDSA-N 429.615 4.596 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccccc1F 13568068 QEUKSXZKBFWGPV-UHFFFAOYSA-N 443.478 4.787 0 50 IJAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cc1 20603765 AFAUPTYEODSIIE-AWEZNQCLSA-N 435.471 4.881 0 50 IJAA CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 34250576 DJVKHGGGJZLGII-FPCALVHFSA-N 434.532 4.745 0 50 IJAA in-vitro Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 55526911 ZRSPJQYYKRGLBT-UHFFFAOYSA-N 449.982 4.988 0 50 IJAA O=C(Nc1cccc(Cl)c1Cl)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 100769288 QVDWPEGCZKVFHN-SCQHRIRCSA-N 435.351 4.522 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1cc(C)ccc1C 137507352 TUIANXONBNCETF-STEAMIEHSA-N 441.549 4.812 0 50 IJAA Cc1cc(C)nc(SCc2ccc(C(=O)NC[C@H]3CCN(c4ccccc4C)C3)o2)n1 825130610 CJYAADIORIDOSY-LJQANCHMSA-N 436.581 4.543 0 50 IJAA COc1ccc2cc([C@@H]3CN(C(=O)c4cccc(NC(=O)C(C)C)c4)CCO3)ccc2c1 952972635 VQUMADVXJKEEJW-DEOSSOPVSA-N 432.520 4.657 0 50 IJAA O=C(Nc1ccc(Br)c2cccnc12)c1ccc(Cn2cc(Cl)cn2)o1 659159 CPKYQFBAOTXYCM-UHFFFAOYSA-N 431.677 4.741 0 50 IJAA COc1ccccc1NC(=O)c1sc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1C 791232 LQTPXMVFFMBGCQ-UHFFFAOYSA-N 439.924 4.729 0 50 IJAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1 860865 JTNXADANTWLGDK-MZLPPYGWSA-N 430.475 4.631 0 50 IJAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc(F)c1 2845141 RVDVPJDQHARNIH-UHFFFAOYSA-N 437.902 4.694 0 50 IJAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3ccc5nsnc5c3)CC4)ccc2s1 12029631 ZSZWINOWQWFTDQ-KRWDZBQOSA-N 449.605 4.850 0 50 IJAA Cc1c(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)sc2ncnc(NCc3ccco3)c12 12247353 OXOCEFOIQBEWMS-INIZCTEOSA-N 447.442 4.633 0 50 IJAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)c4ccccc4Cl)cc3C2)c1 12583467 OLFRANUENQNOJR-UHFFFAOYSA-N 434.923 4.728 0 50 IJAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)cc(OC)c1 15077471 OQQZZTVBFIPUMC-KRWDZBQOSA-N 448.510 4.936 0 50 IJAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 17098435 VAFLIWGNGCIQOP-HOTGVXAUSA-N 433.501 4.951 0 50 IJAA Cc1ccc(NC(=O)c2cc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2N2CCCCC2)cc1 18206982 JSAZXLHCIXZYIC-VXKWHMMOSA-N 445.563 4.917 0 50 IJAA Cc1sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 19632172 BDRNUQZEXBLGHR-IRXDYDNUSA-N 440.565 4.725 0 50 IJAA O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21 19939643 HIBRYEGCZPXHAA-UHFFFAOYSA-N 445.544 4.956 0 50 IJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)ccc2Cl)c(C)c1 101929589 AWFDGFKVNMUOJG-FTRWYGJKSA-N 432.973 4.676 0 50 IJAA COc1cccc(N[C@@H](CNC(=O)c2ccc(NC(=O)C3CC3)cc2)c2ccccc2)c1 170599983 VIILTMYGQYNUQL-DEOSSOPVSA-N 429.520 4.627 0 50 IJAA CCCN1Cc2cccc(NS(=O)(=O)c3cccc(Cl)c3Br)c2C1 252497946 QRTHMFOCBDULTQ-UHFFFAOYSA-N 429.767 4.629 0 50 IJAA Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)NC1CCC(O)(c2ccccc2)CC1 857484761 HEWIWRDAVLSJNY-UHFFFAOYSA-N 443.469 4.964 0 50 IJAA Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)cc1C 655538 SNYVAIVACJFSEV-QHCPKHFHSA-N 445.416 4.939 0 50 IJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C)cc1Cl 678942 AZSVFGYHKHLWGM-UHFFFAOYSA-N 427.751 4.936 0 50 IJAA CCn1c(COc2ccccc2C)nnc1SCC(=O)c1ccc(Br)cc1 1050821 DOJOBGUQWFSJGM-UHFFFAOYSA-N 446.370 4.923 0 50 IJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)cc1 1063067 OCUMWHOVWZZUKA-UHFFFAOYSA-N 429.524 4.593 0 50 IJAA CC(C)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)cc1 1122184 XMEJOIQBQILLOU-UHFFFAOYSA-N 430.961 4.902 0 50 IJAA COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)c1 1122295 VSAFJWPYCKXIPE-UHFFFAOYSA-N 449.938 4.563 0 50 IJAA CCOc1ccc(-c2nnc(Nc3ccc(OCC(=O)NC)cc3)c3ccccc23)cc1 1126713 IISMXWHBGATYLI-UHFFFAOYSA-N 428.492 4.564 0 50 IJAA COc1ccc(OCCSCc2nnc(NC(=O)Nc3cccc(OC)c3)s2)cc1 2824403 FCLYPDWPOZEIKA-UHFFFAOYSA-N 446.554 4.512 0 50 IJAA COc1cc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc(OC)c1OC 2880701 WDNOARHBIZGNCY-UHFFFAOYSA-N 448.850 4.511 0 50 IJAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1cccc(C)c1 2985594 NRFPBNOWGZYGBO-JWGURIENSA-N 429.472 4.806 0 50 IJAA CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc(F)cc3)c2=O)CCCC4)cc1 8593260 OSTFDQIKTWUIDJ-UHFFFAOYSA-N 434.536 4.843 0 50 IJAA COc1ccc(-n2ccnc2CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 11663803 YLNYIRMTDWZBGB-OAQYLSRUSA-N 433.552 4.763 0 50 IJAA Cn1cc(CN2CCC(C(=O)N3CCCC3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 12074080 SBGSYJZYBLTWPU-UHFFFAOYSA-N 434.628 4.969 0 50 IJAA Cn1cc(CN2CCN(c3ccccc3O)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 55060911 ZVIGOMHHCGPFSK-UHFFFAOYSA-N 440.547 4.907 0 50 IJAA COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccccc3Cl)n2)cc1F 169754421 DGDCEBLMWKFDRC-UHFFFAOYSA-N 426.835 4.645 0 50 IJAA O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@H](c3ccccc3)[C@@H]12 170623188 WZXSHYSANSVRRC-SOUVJXGZSA-N 446.347 4.713 0 50 IJAA CCN(C(=O)CCc1nc(-c2ccncc2)no1)[C@H](C)Cc1ccccc1C(F)(F)F 241409052 NEEVPIBZPUCINO-OAHLLOKOSA-N 432.446 4.563 0 50 IJAA CC(=O)Nc1cccc([C@H](C)OC(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C(F)(F)F)c1 252516102 QCRINRPYCNDIIK-ONGXBYRLSA-N 434.458 4.560 0 50 IJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1onc2c1CCCC2 426361311 YDJFHBGFJLXGOP-GOSISDBHSA-N 449.517 4.599 0 50 IJAA Cc1ccc(N(C)C(=O)[C@@H]2CCCN(C(=O)c3ccc(Br)cc3C)C2)cc1 742611889 FJGIMXLNQPUSDZ-QGZVFWFLSA-N 429.358 4.581 0 50 IJAA Cc1nc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)[nH]c1C(=O)O 958748798 UTWXTCXQLIVGJS-UHFFFAOYSA-N 431.492 4.545 0 50 IJAA C[S@@](=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3onc(C4CC4)c23)cc1F 2325715665 CRMYPMDIDGDNKJ-SSEXGKCCSA-N 441.509 4.958 0 50 IJAA Cc1ccc(NC(=O)NCc2cccc(CN3C[C@H](C)O[C@H](C)C3)c2)cc1OC(F)F 2325730801 BVYMGNZOZWZFTP-CALCHBBNSA-N 433.499 4.527 0 50 IJAA O=C(Nc1ccccc1Br)[C@@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1 643362 LXGYWFFKKYMJOG-MRXNPFEDSA-N 435.321 4.693 0 50 IJAA O=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1ccc(Br)cc1 910850 VKMKEGZFNXBAMR-UHFFFAOYSA-N 438.277 4.704 0 50 IJAA COC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc2c1CC[C@@H](c1ccccc1)C2 1019068 CYQJLJOJGXZAGM-DPCFLFMUSA-N 435.549 4.501 0 50 IJAA O=C(CSCc1c(F)cccc1Cl)Nc1ccc(I)cc1 1111108 QRCQUTVHBUWVFD-UHFFFAOYSA-N 435.689 4.956 0 50 IJAA COc1cc(CO)cc(I)c1OCc1ccc(Cl)cc1Cl 1112822 DBBHKCZZWPXBSP-UHFFFAOYSA-N 439.076 4.678 0 50 IJAA CCc1ccccc1N(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1172574 GJRUWZWNRAIBDV-UHFFFAOYSA-N 426.513 4.531 0 50 IJAA COc1ccc(C(=O)NC(=S)Nc2ccc(Br)c3ccccc23)cc1OC 1182523 NNTGIVMWDYPCJT-UHFFFAOYSA-N 445.338 4.746 0 50 IJAA CC[C@@H](C)NC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 11868850 WHZVBWOBUPBGSG-MRXNPFEDSA-N 438.597 4.688 0 50 IJAA CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2cc(C)c(C)cc2C)CC1)c1ccccc1 12713910 OQPHMFQSXXCWLU-AREMUKBSSA-N 446.595 4.972 0 50 IJAA O=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 13959890 JMHPAPVXRPBWIY-UHFFFAOYSA-N 449.436 4.869 0 50 IJAA O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 14979100 JZKCGDZNFJSNQO-RUZDIDTESA-N 441.506 4.662 0 50 IJAA CC[C@@H](Nc1ncnc2sc(C(=O)N(C)C3CCN(C)CC3)c(C)c12)c1cccs1 15004953 SWFPRIJWBWMVHR-MRXNPFEDSA-N 443.642 4.791 0 50 IJAA CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)CC2)cn1 19148994 RRZADQGPHOPWJO-UHFFFAOYSA-N 427.552 4.902 0 50 IJAA CCCCc1nc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c[nH]1 20776201 YPWYYDVXMRMLFK-JOCHJYFZSA-N 449.565 4.558 0 50 IJAA COc1ccc(C(=O)[C@@H]2CCCN(Cc3cnc(-c4cccc(C)c4)nc3)C2)c(OC)c1 55182494 RSTXVVJWGVDSGZ-OAQYLSRUSA-N 431.536 4.564 0 50 IJAA O=C(c1ccc(F)c(Cl)c1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 64166418 RKKQTUDCZVSKMH-IBGZPJMESA-N 436.358 4.559 0 50 IJAA C[C@@H](NC(=O)c1ccc(-n2ncc3ccccc32)cc1Cl)c1ccc2c(c1)CC(=O)N2 435533166 HXNIKQQFHFCDEX-CQSZACIVSA-N 430.895 4.665 0 50 IJAA CN1C[C@@]2(CCCN(Cc3cccc(OCc4c(F)cccc4Cl)c3)CC2)OC1=O 823753951 FMYTZBGAEICKHZ-QHCPKHFHSA-N 432.923 4.865 0 50 IJAA CO[C@H](C)c1nc(-c2ccc3[nH]c4c(c3c2)CN(C)CC4)n(-c2cccc3c2CCCC3)n1 1875348382 OSTDDELAXUDMOE-QGZVFWFLSA-N 441.579 4.990 0 50 IJAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 839733 NQHOXNPUOYBXGT-UHFFFAOYSA-N 448.466 4.924 0 50 IJAA COc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCc1ccccc1 1113767 QMLCFPJSTJSWEV-UHFFFAOYSA-N 436.552 4.911 0 50 IJAA COc1ccccc1N1CCN(C(=O)c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2)CC1 1230620 UYLOTFIFRHNBLY-UHFFFAOYSA-N 442.559 4.814 0 50 IJAA Cc1ccccc1-n1c(SC(C)C)nc2ccc(I)cc2c1=O 2861930 KXSRRIQKDZZVBL-UHFFFAOYSA-N 436.318 4.799 0 50 IJAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1nccs1 2972196 REAZKQYVYCDKFA-UHFFFAOYSA-N 426.548 4.736 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1 12112103 GAQXFRYMVMGMBT-KRWDZBQOSA-N 444.959 4.751 0 50 IJAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cn(C)nc3C)CC2)cc1 12128310 MOUWLLCWSPSWAS-NDEPHWFRSA-N 446.639 4.692 0 50 IJAA CCCCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1 20572699 IXZZWRXXHITHKO-UHFFFAOYSA-N 428.642 4.833 0 50 IJAA O=C(c1cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)o2)ccn1)N1CCC(O)CC1 170598165 FRSIAVUWWKOGHT-UHFFFAOYSA-N 445.441 4.569 0 50 IJAA COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(N3CCSCC3)c(Cl)c1)CC2 170606289 KOHIOWYSJIALPD-UHFFFAOYSA-N 447.988 4.501 0 50 IJAA O=C(c1cnc2c(Cl)cccc2c1O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 252515508 KOHKTTQBTBLOLG-RKOCDCBOSA-N 437.971 4.629 0 50 IJAA biogenic Cc1cc(Oc2ccc(Oc3ncc(Br)cn3)cc2)nc(-c2cccnc2)n1 302778773 QGXQBRWHLASJSX-UHFFFAOYSA-N 436.269 4.984 0 50 IJAA COc1cccc(-c2[nH]c(-c3cccn3-c3ccccn3)nc2-c2oc(C)cc(=O)c2O)c1 1857526341 BPUHXHPWLALFCD-UHFFFAOYSA-N 440.459 4.572 0 50 IJAA COc1ccc(Cl)cc1Cc1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1 2325863427 JFWDCNRVNMYTEV-UHFFFAOYSA-N 446.688 4.593 0 50 IJAA CCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc12 623652 OFNHSCVYAKYRJX-UHFFFAOYSA-N 447.281 4.803 0 50 IJAA biogenic COc1ccccc1NC(=O)c1c(F)c(F)c(F)c(C(=O)Nc2ccccc2OC)c1F 637109 QOZQSEUKXOLROZ-UHFFFAOYSA-N 448.372 4.765 0 50 IJAA COc1ccccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1 1436738 CTZTVEDKZURXHC-QFIPXVFZSA-N 429.476 4.515 0 50 IJAA Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2865814 ZBCYCGJUSWDFQW-UHFFFAOYSA-N 446.907 4.870 0 50 IJAA CC[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C1 4177298 ONGSQTSYOTZFPL-SNVBAGLBSA-N 427.353 4.686 0 50 IJAA Cc1nc(N2CCC(C(=O)NC[C@@H](C)c3ccccc3)CC2)nc2cc3c(cc12)CCC3 11789063 UYFNDMKAAOVNRF-GOSISDBHSA-N 428.580 4.563 0 50 IJAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1cc(F)ccc1F 12149984 PIXNYNJGMKBLPM-MHZLTWQESA-N 448.513 4.920 0 50 IJAA CC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@@H](C)C(=O)c1ccc(Cl)cc1 12383365 CMORVICBSKYKGU-YZOQQBSESA-N 435.701 4.829 0 50 IJAA O=c1c2c3c(sc2ncn1CC1CCCCC1)C[C@@H](NCCc1ccccc1F)CC3 12508896 VJVOSDWHUBGLJX-IBGZPJMESA-N 439.600 4.867 0 50 IJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(SC)cc3)C2)c(OC)c1 14980628 CDZYXALUPXBIJU-IBGZPJMESA-N 442.625 4.734 0 50 IJAA COc1ccc(-n2ccc(-c3sc(NCc4c(C)nn(C)c4Cl)nc3C)n2)cc1 14987120 MRVWIHCBOQLCKX-UHFFFAOYSA-N 428.949 4.620 0 50 IJAA COc1ccc(C[C@]2(CCC(=O)NC(c3ccccc3)c3ccccc3)CCC(=O)N2)cc1 14989313 VCWIFCKTEAUDPQ-NDEPHWFRSA-N 442.559 4.573 0 50 IJAA O=C(Cc1cccc2ccccc12)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 954624 PSHXAKYCMUSLGT-IBGZPJMESA-N 448.588 4.870 0 50 IJAA Cc1ccc(CN(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1144223 FKYZWVRWSREJHN-UHFFFAOYSA-N 436.577 4.750 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(Cl)c3)n2)cc1OC 1157923 IOIBXRGZZHXVLM-UHFFFAOYSA-N 433.942 4.608 0 50 IJAA CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccccc2F)c1C 2758349 YMXFVZVTZMZHOE-UHFFFAOYSA-N 440.496 4.806 0 50 IJAA Cc1cc(Br)c(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1C 2836680 BNZQLUTVAYHANT-UHFFFAOYSA-N 432.343 4.771 0 50 IJAA COc1ccc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1Br 2850301 GBYWMPQRZYZION-UHFFFAOYSA-N 440.293 4.972 0 50 IJAA Cc1cc(Cl)ccc1S(=O)(=O)NC[C@H]1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)O 4423257 VVEXPDRCGCQELD-CFDZEDGGSA-N 440.005 4.790 0 50 IJAA in-vitro CC(C)NC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(C(C)C)cc1 12154414 MFRCGQRUJQCISI-OFNKIYASSA-N 436.625 4.946 0 50 IJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(C)c(C)c2)CC3)cc1Cl 12158238 CSYHUFPAOHFFIX-IBGZPJMESA-N 426.944 4.846 0 50 IJAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2cccs2)CC1 14959991 SOXHEYGHOKGROX-RUZDIDTESA-N 440.632 4.884 0 50 IJAA CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(C)cc3C)c3ccccc23)ccc1C 16946522 YOQZNCSIJACTGS-UHFFFAOYSA-N 432.549 4.874 0 50 IJAA COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100630677 UEOIPQHQHZSPQF-QMMBQJITSA-N 433.913 4.541 0 50 IJAA Cc1nsc(N2CCCN(C(=O)c3c(C)c(-c4ccccc4)nc4ccccc34)CC2)n1 225751070 BKEQKBWEXUQCOL-UHFFFAOYSA-N 443.576 4.723 0 50 IJAA Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccccc5Br)no4)c3CO2)cc1 263616870 KZMQHGPBWDGQJM-KRWDZBQOSA-N 441.260 4.773 0 50 IJAA COc1cccc([C@H](NS(=O)(=O)c2ccc(Cl)cc2)c2c[nH]c3ccccc23)c1 1772769652 NQNPRAYMBOPHEH-QFIPXVFZSA-N 426.925 4.898 0 50 IJAA Cn1c(=O)ccc2ccc(NC(=O)N[C@H]3c4ccc(Br)cc4CC3(C)C)cc21 1875341218 LIWNBDMQKDNMOZ-FQEVSTJZSA-N 440.341 4.746 0 50 IJAA CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CC(C)(C)OC3 751988 VKPYKGAUHWEAFN-UHFFFAOYSA-N 437.384 4.783 0 50 IJAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2cccc(OC)c2)c1C 2059628 KAQOVKHQCROQMZ-UHFFFAOYSA-N 444.534 4.808 0 50 IJAA CCOc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)c(Cl)cc1OCC(=O)O 16448447 URWRISUMYZRPAQ-INIZCTEOSA-N 425.868 4.829 0 50 IJAA O=C(Nc1ccccc1)c1c(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)sc2c1CCC2 17102378 CNINJAOIYFFPCM-BDHCGPDFSA-N 438.549 4.565 0 50 IJAA CCN(CC)C(=S)SCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(OC)cc1 45067854 UDCLQCNLGWSQMG-NRFANRHFSA-N 441.622 4.733 0 50 IJAA O=C(Nc1cnc(C2CCCC2)nc1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820471 YOZPZKIGFPQLPD-UHFFFAOYSA-N 447.366 4.661 0 50 IJAA O=C(O)[C@H](Cc1ccccc1Cl)NC(=O)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)F)(C3)C2 2325839438 SYYHGXNWZNEDJS-BUTYHMDQSA-N 429.866 4.601 0 50 IJAA O=C(Nc1ccccc1Br)[C@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1 643361 LXGYWFFKKYMJOG-INIZCTEOSA-N 435.321 4.693 0 50 IJAA CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2ccccc2F)c1C 861339 NIWGYFSNRQTVLY-UHFFFAOYSA-N 446.525 4.867 0 50 IJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)cc1 1088266 YCELKXMYOIRAEB-UHFFFAOYSA-N 445.544 4.824 0 50 IJAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4)n3N)ccc21 2403479 BSYUXYHLKQBFCD-UHFFFAOYSA-N 442.548 4.518 0 50 IJAA O=C(NCc1ccc2c(c1)OCO2)c1cccc(COc2ccc(Br)cc2)c1 2761944 MTPIUPQOFLGCEH-UHFFFAOYSA-N 440.293 4.687 0 50 IJAA Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2O)c(C)c1 2884830 RJYNZQAAPCKUTH-UHFFFAOYSA-N 436.581 4.798 0 50 IJAA Nn1c(CSc2nc3ccccc3s2)nnc1CSc1nc2ccccc2s1 3624800 IFFDSRHSEIMHTN-UHFFFAOYSA-N 442.620 4.796 0 50 IJAA COc1ccc(CN2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)cc1OC 11908829 HOYRANAPKXARTD-XMMPIXPASA-N 433.548 4.765 0 50 IJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(OC(F)F)cc3)C2)c1 13596144 QLLNDHAHOPYCSL-GOSISDBHSA-N 432.511 4.605 0 50 IJAA CC(C)CNC(=O)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1 15067611 IJRNORDWKDJGTR-UHFFFAOYSA-N 440.971 4.956 0 50 IJAA O=C(O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 15721633 XGFMHBUVVWZBFT-CLOONOSVSA-N 443.499 4.680 0 50 IJAA in-vitro COc1cc2c(cc1OC)C1(CCCC1)CCN(C)[C@H]2c1cc(OC)c(OC)c(OC)c1 22589398 CYYLCMOFLYTNBW-DEOSSOPVSA-N 441.568 4.966 0 50 IJAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 137507152 MGMHBWAUAKEYAO-UOVPBQLFSA-N 427.522 4.504 0 50 IJAA COc1ccc(OC)c(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(C)cc3)C2)c1 252499445 SARXMECLSKCADA-HSZRJFAPSA-N 436.533 4.552 0 50 IJAA Cc1cc(C[C@@H](C)NC(=O)Nc2cc3c(cc2Cl)OCCCO3)n(-c2ccccc2)n1 448383109 OJYBSUQFQYKXKP-OAHLLOKOSA-N 440.931 4.748 0 50 IJAA CCC(=O)Nc1cc(Cl)ccc1C(=O)N(Cc1ccc(OC)cc1)C[C@@H]1CCCO1 952871654 AGISIWZVLYCONE-IBGZPJMESA-N 430.932 4.519 0 50 IJAA C[C@H]1CCC[C@H](OCc2cccc(NC(=O)C(=O)Nc3cn(C)nc3-c3ccccc3)c2)C1 1875317078 OLIKUQWJUUMBAB-AVRDEDQJSA-N 446.551 4.760 0 50 IJAA Cc1ccc(C(=O)Nc2ccccc2Cc2cccnc2)cc1NC(=O)Cc1ccncc1 2325741210 ZMFOVSHBWOGVQT-UHFFFAOYSA-N 436.515 4.809 0 50 IJAA CC[C@@H](Nc1noc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(S(C)(=O)=O)cc1 2356144104 JHICEUUERNXBIW-MRXNPFEDSA-N 434.901 4.660 0 50 IJAA Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)N(c2ccccc2)c2ccccc2)c1 1121839 UKLBKOPWZFJWFY-UHFFFAOYSA-N 442.544 4.580 0 50 IJAA O=C(Nc1ccc(F)c(F)c1)c1ccn(COc2ccc(Cl)cc2Br)n1 2794806 FHXAHLMZCQCRMW-UHFFFAOYSA-N 442.647 4.866 0 50 IJAA C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 2988979 JYVGCJPIZXPWBX-HNNXBMFYSA-N 430.526 4.746 0 50 IJAA CCCSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccc(Br)cc1-2 9557711 ZGIBXDQYXQOWEV-INIZCTEOSA-N 430.331 4.701 0 50 IJAA CC(C)C(=O)Nc1cccc(C(=O)N[C@H](CC(=O)O)c2ccc(OC3CCCC3)cc2)c1 12401210 BTYQEGOFQSMOPE-JOCHJYFZSA-N 438.524 4.548 0 50 IJAA C[C@@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)c4cc5c(s4)CCCCC5)c(=O)c23)C1 19643993 ADMXNVRNWAWYFR-LLVKDONJSA-N 445.635 4.960 0 50 IJAA COC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 263585125 FIPZHMYULRBOHA-SFHVURJKSA-N 436.847 4.504 0 50 IJAA biogenic CN1CCN(S(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)[C@@H](c2ccccc2)C1 1309017044 LTMHCUIFIFIVPL-JOCHJYFZSA-N 442.968 4.810 0 50 IJAA CNC(=O)C[C@@H](NC(=O)N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)c1ccccc1 1875338763 LATIPMCSDGETTD-XUVXKRRUSA-N 433.474 4.518 0 50 IJAA C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)[C@H](C)C1CCCCC1 1875343273 VYSXRUWORMXLER-RBUKOAKNSA-N 434.646 4.975 0 50 IJAA CO[C@@H](C)c1nc(-c2ccc3[nH]c4c(c3c2)CN(C)CC4)n(-c2cccc3c2CCCC3)n1 1875348381 OSTDDELAXUDMOE-KRWDZBQOSA-N 441.579 4.990 0 50 IJAA CC(C)[C@H](c1ccccc1)S(=O)(=O)NC(=O)c1cc2ccccc2n1CC(F)(F)F 2325861985 FGHDBBSBQUSVHY-LJQANCHMSA-N 438.471 4.661 0 50 IJAA O=C(Cc1ccc([S@](=O)C2CC2)cc1)Nc1cccc(NC(=O)Nc2ccccc2)c1 2325878259 JGKNBENHQMNVNZ-HKBQPEDESA-N 433.533 4.782 0 50 IJAA O=C(CSc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 623556 KLEMPWFZNULUSH-UHFFFAOYSA-N 430.879 4.926 0 50 IJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc(Br)c2)NC(=S)N1 845543 QDJUNSNTZOIWLQ-INIZCTEOSA-N 436.762 4.534 0 50 IJAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3F)cc2)S(C)(=O)=O)cc1C 880273 SLVFENUFZRCODP-UHFFFAOYSA-N 426.513 4.661 0 50 IJAA CCOc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 1169036 FQEYFBVWGWMDBB-QGZVFWFLSA-N 445.342 4.925 0 50 IJAA O=C(/C=C/c1cccc(Br)c1)Nc1cccc(I)c1 2546444 WAFLTSFCIIEOIC-BQYQJAHWSA-N 428.067 4.706 0 50 IJAA CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1CC 3000035 UWSCVWQEPQAQJU-HXUWFJFHSA-N 437.492 4.664 0 50 IJAA Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1 9291004 WXZZKFYPDGJTQG-UHFFFAOYSA-N 428.561 4.960 0 50 IJAA C[C@H](Cc1cccnc1)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 11820959 UYVPZNWTKYYVDR-GOSISDBHSA-N 442.003 4.882 0 50 IJAA CCCc1ncc(CN2CCC[C@H](C(=O)Nc3ccc(-c4cccc(OC)c4)cc3)C2)cn1 12022063 PVOMHWQKAKFWDU-QHCPKHFHSA-N 444.579 4.955 0 50 IJAA Cc1ccc(OCCN(C)C(=O)[C@@H]2CC23CCN(Cc2cc4ccccc4o2)CC3)cc1 14993237 CLTMQULBRYLLKQ-DEOSSOPVSA-N 432.564 4.881 0 50 IJAA Cc1ccc(NC(=O)c2c(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc3c2CCC3)cc1 17094928 BAMMETVZPNZHSN-HOTGVXAUSA-N 426.538 4.627 0 50 IJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OCCO)cc2)c(F)c1 20869444 XPXPAQYHWZIMEM-HHHXNRCGSA-N 446.522 4.834 0 50 IJAA COc1cc(OC)c(CN2CCC[C@@H](c3[nH]ncc3-c3cc(F)ccc3F)C2)c(OC)c1 42475848 XUTHZNMWCPORAD-OAHLLOKOSA-N 443.494 4.760 0 50 IJAA COc1cc(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)ccc1O 55133422 NLCXYBYOMZRXHQ-HXUWFJFHSA-N 436.518 4.806 0 50 IJAA COc1cc(C(=O)Nc2ccc(-n3cnnc3)cc2)ccc1OCc1ccc(Cl)cc1 170614390 XCNYVSFRLKPMGG-UHFFFAOYSA-N 434.883 4.761 0 50 IJAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239308970 HCEUSCFZBUZVRP-UWXQAFAOSA-N 439.515 4.652 0 50 IJAA CC1=C(c2ccccc2)[C@]2(C)[C@@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248331504 HJIBMEMUSZKZAV-KCNYUROKSA-N 443.591 4.974 0 50 IJAA C[C@H](CCC(=O)NC1CC1)[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@]12C 253535778 DYVCWIDNNCVUOG-PAPRIIJXSA-N 431.661 4.672 0 50 IJAA Cc1cccc(C)c1N(C[C@H](C)N(C)C)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 1436638197 NWVBZDPRMKZGJO-INIZCTEOSA-N 446.473 4.969 0 50 IJAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c1C 653506 UIDFXQNXQLETSW-UHFFFAOYSA-N 425.842 4.515 0 50 IJAA O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCCc1ccccc1 937476 ZSMKSXRQELDSJL-UHFFFAOYSA-N 428.970 4.562 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1 2846618 PRQTZBSZZOKDNY-CYBMUJFWSA-N 434.924 4.961 0 50 IJAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 3864224 VRDMGVKMBHCNRY-IRXDYDNUSA-N 427.522 4.814 0 50 IJAA Cc1ccc2c(c1)-c1c(c(C(=O)N3CCN(c4cc(C)ccc4C)CC3)nn1C)CS2 8609237 YQCRIRBARGHBQB-UHFFFAOYSA-N 432.593 4.580 0 50 IJAA O=C1CC[C@@](CCC(=O)N2CCC(Sc3ccc(F)cc3)CC2)(Cc2ccccc2)N1 11840681 GUMUEHZBQHUBDZ-RUZDIDTESA-N 440.584 4.581 0 50 IJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2ccc3nsnc3c2)C1 12074120 MTNBVOZYQAWOBU-OAHLLOKOSA-N 444.988 4.984 0 50 IJAA O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1c1cccc(Cl)c1 14970023 KDUBWOGOUHDLPR-UHFFFAOYSA-N 437.952 4.524 0 50 IJAA COc1ccc(OCc2cc(C(=O)NCc3ccccc3C(F)(F)F)no2)c(Cl)c1 15073520 WHDFMRVHDSWCCJ-UHFFFAOYSA-N 440.805 4.864 0 50 IJAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 15800421 YFPZQLISHDZBIT-UNOMPAQXSA-N 446.956 4.952 0 50 IJAA CCOc1cc(C(=O)O)cc(Br)c1OCc1ccc(Br)cc1 226329109 VPNLVLSDGARSFT-UHFFFAOYSA-N 430.092 4.888 0 50 IJAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCC[C@@]4(C3)OCc3ccccc34)c12 482470445 MWXJZXPBDMSVOV-MHZLTWQESA-N 438.531 4.605 0 50 IJAA Cc1ccc(CN(Cc2cccc3c2CCNC3)C[C@H]2CCCO2)c(Br)c1 1875345366 WZDWHLOEVHWEFF-OAQYLSRUSA-N 429.402 4.584 0 50 IJAA O=C(NCc1cccnc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865894 FDYAFRSSEFXQOM-DGCLKSJQSA-N 441.866 4.583 0 50 IJAA O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Br)c1 1122246 KPHCPLXDDOHICO-UHFFFAOYSA-N 448.320 4.855 0 50 IJAA Cc1cc(OCC(=O)Nc2ccccc2Br)c2c3c(c(=O)oc2c1)CCCC3 1131571 OZNWGPNUZYVYLU-UHFFFAOYSA-N 442.309 4.760 0 50 IJAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2)C3=O)cc1 1173060 ZUNBOGFCIUJAIU-QGZVFWFLSA-N 427.456 4.532 0 50 IJAA C[C@H]1CCc2c(sc3ncn4nc(-c5c(Cl)c(C(F)(F)F)nn5C)nc4c23)C1 2788878 JQBYHCUDPZYISU-ZETCQYMHSA-N 426.855 4.537 0 50 IJAA CCn1cc(-c2cc(C(=O)N(C)Cc3c(Cl)cnn3CC)c3ccccc3n2)c(C)n1 2808411 RFXNPGNNLAPNMK-UHFFFAOYSA-N 436.947 4.569 0 50 IJAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)Oc1ccccc1 2846619 PRQTZBSZZOKDNY-ZDUSSCGKSA-N 434.924 4.961 0 50 IJAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3)C2)n1 11784391 VAGXGOKVUWLMKF-FQEVSTJZSA-N 441.510 4.797 0 50 IJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1Cl 12076781 XREHOWRBGQVBJU-OAHLLOKOSA-N 433.936 4.731 0 50 IJAA CCN1C[C@@H](CN(C)Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1=O 12223773 RZFVNWOUCKZLIS-OAQYLSRUSA-N 442.563 4.645 0 50 IJAA Cc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nc3c(=O)[nH]cnc32)cc1 12462150 QJBBYQCPYXBWEO-UHFFFAOYSA-N 435.534 4.734 0 50 IJAA biogenic,in-vitro CCc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2C)cc1 13848125 QTUNHCHWQDTVDK-UHFFFAOYSA-N 430.961 4.649 0 50 IJAA Cn1nc(C2CC2)c2c(C(=O)Nc3ccc(Cn4cc(Cl)cn4)cc3)cc(C3CC3)nc21 13960963 GJVFCAMUOZQNEH-UHFFFAOYSA-N 446.942 4.874 0 50 IJAA CN(Cc1cnc(N(C)C)s1)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 14969817 XCCWRJTVLFHPMW-GOSISDBHSA-N 440.579 4.614 0 50 IJAA O=C(c1cccc(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20470465 UQROPZAEWVKAMF-UHFFFAOYSA-N 435.365 4.997 0 50 IJAA O=C(NCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)OCc1ccccc1 71769513 DOXTWHWKPFHVMB-UHFFFAOYSA-N 429.561 4.507 0 50 IJAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2cccc(C)c2C)c1 1775965048 SDCWENJTVZFQMJ-UHFFFAOYSA-N 441.531 4.860 0 50 IJAA CCc1cccc(Oc2cc(-c3noc([C@@H]4CCCN(c5cnccn5)C4)n3)ccn2)c1 1875260404 VUGVTGXHRGWBFD-LJQANCHMSA-N 428.496 4.660 0 50 IJAA NC[C@H]1CCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 1875342568 XVPYGZSEDDTOBF-ZSNJSTEGSA-N 434.543 4.779 0 50 IJAA Cc1ccc(NC(=O)NC[C@@H]2CCCN(c3nnc(-c4cccc(Cl)c4)o3)C2)cc1 1875352382 DSMXRFBJUZCIMR-INIZCTEOSA-N 425.920 4.737 0 50 IJAA O=C(N[C@H](c1ccccc1)C1(CO)CC=CC1)c1cc2scc(Br)c2[nH]1 2325860653 OQXNUTLAZBKFSQ-GOSISDBHSA-N 431.355 4.792 0 50 IJAA O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F 866524 KXKLLPGYCJYKGF-LRDDRELGSA-N 436.415 4.586 0 50 IJAA CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3 1088251 IGBPACVZCRGTKI-UHFFFAOYSA-N 441.622 4.595 0 50 IJAA C[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccccc1)S(C)(=O)=O 1150885 XGBBXCOWJXDVCA-SFHVURJKSA-N 440.590 4.772 0 50 IJAA COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 1171018 GDYFJYLANHVAOW-UHFFFAOYSA-N 431.517 4.927 0 50 IJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2ccccc2)cc1 1177173 UOFYEIYWHCJYOY-UHFFFAOYSA-N 442.968 4.786 0 50 IJAA CC(C)CCNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2853709 PXSDGYQLNLYCQW-UHFFFAOYSA-N 436.577 4.858 0 50 IJAA CC(C)Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)cc1 11843601 ZGBAVZIJMPESEV-UHFFFAOYSA-N 448.542 4.950 0 50 IJAA Cc1ncc(Cc2ccccc2)c(C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1 14999724 DWTDFOPTOGHRKX-UHFFFAOYSA-N 448.013 4.659 0 50 IJAA C[C@H](NC(=O)CSc1nnc(-c2ccc(OC3CCCC3)cc2)n1C)c1ccccc1 17100678 HZKTZBBFMAXFHC-KRWDZBQOSA-N 436.581 4.773 0 50 IJAA CC1=C(C)C[C@@H](C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCC3)[C@@H](C(=O)O)C1 17102528 LWPBGIQHUQPKBU-MSOLQXFVSA-N 438.549 4.875 0 50 IJAA COc1cc2c(cc1OC)[C@@H](CC(=O)Nc1ccccc1)C(=O)N(c1ccccc1)N=C2C 22018001 INXFNAMHGOLSER-JOCHJYFZSA-N 443.503 4.587 0 50 IJAA O=C(NCCc1ccco1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772751 LFCUHEACIIQUOB-XMMPIXPASA-N 428.532 4.691 0 50 IJAA C[C@@H]1CN(C(=O)NCC2(c3ccccc3Cl)CCOCC2)C[C@@H](c2ccccc2)O1 170621983 SYEWSJFGGTWCTH-GCJKJVERSA-N 428.960 4.560 0 50 IJAA COc1cccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)c1OC 263586507 VCDAGMUHMLASJP-QGZVFWFLSA-N 438.863 4.735 0 50 IJAA biogenic COc1ccc(-n2c(CSc3nncn3-c3cccc(OC)c3)nc3ccccc32)cc1 1875257939 ZFGHMROGEXHYMM-UHFFFAOYSA-N 443.532 4.916 0 50 IJAA O=C(c1ccc(Cn2cc(-c3cccs3)nn2)cc1)N1CCc2cccc(Cl)c2C1 1875330134 PHTGNGLOPXUCTP-UHFFFAOYSA-N 434.952 4.907 0 50 IJAA Cn1c(=O)ccc2c(NC(=O)N[C@H]3c4cccc(Br)c4CC3(C)C)cccc21 1875341294 NWPOVDDTMMZLOI-FQEVSTJZSA-N 440.341 4.746 0 50 IJAA O=S(=O)(N[C@H]1c2ccccc2CC1(F)F)c1ccc(OCC(F)F)c2ccccc12 1875343249 GSDMXAMVJYOVNN-FQEVSTJZSA-N 439.430 4.695 0 50 IJAA C[C@H](NC(=O)N[C@@H]1C[C@@H]1Cc1ccc(C(F)(F)F)cc1)c1cccc(N2CCOC2=O)c1 2325739483 DIMAVURGPFLBJR-GZRFBZBPSA-N 447.457 4.653 0 50 IJAA COc1cc(CCCCNC(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc(OC)c1O 2325866140 BKCMQNDGOBINIM-UAPYVXQJSA-N 432.948 4.631 0 50 IJAA CC(C)(C)Sc1c(Br)cccc1CNC[C@H](Cc1ccccn1)C(=O)O 2325876939 FLQKZTRBGPJAGA-HNNXBMFYSA-N 437.403 4.768 0 50 IJAA Cc1nc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1I 1119693 XBWMTZYQLVHHPL-UHFFFAOYSA-N 444.272 4.826 0 50 IJAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)c1 1170720 DJFRLMKOHKSBKK-MRXNPFEDSA-N 448.778 4.855 0 50 IJAA CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccc(C)s1)C2 14889518 JMCZZIGEGWBUTE-IBGZPJMESA-N 430.982 4.918 0 50 IJAA COC(=O)c1sc2nc(CN3CCC[C@@H](C)C3)ccc2c1NC(=O)c1ccccc1C 15068776 OOUUXRGIEMMYGF-OAHLLOKOSA-N 437.565 4.876 0 50 IJAA CCOc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC)cc1 19638384 NETAIGRLCRCOII-IRXDYDNUSA-N 443.521 4.514 0 50 IJAA C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCC(C(=O)N5CCc6ccccc65)CC4)cc3c2C1 195687914 ABHQOLCQDXEVAC-SFHVURJKSA-N 441.575 4.734 0 50 IJAA COc1ccc(-c2cc(C(=O)N[C@H](c3nc(-c4ccccc4)no3)C(C)(C)C)no2)cc1 334163355 ZDJFMXFNKSONLM-HXUWFJFHSA-N 432.480 4.917 0 50 IJAA O=C(/C=C/c1cccc(-c2ccc(Cl)cc2)c1)N[C@@H](Cc1ccccc1)c1nc(O)n[nH]1 1454666094 FLYVQMFRRCUOAY-UNJYKCMZSA-N 444.922 4.944 0 50 IJAA COc1ccccc1S(=O)(=O)N(C)[C@H](c1ccccc1)c1ccccc1Br 1464433342 NJYUDCALOCISBB-OAQYLSRUSA-N 446.366 4.868 0 50 IJAA Cc1ccc2oc(C(=O)Nc3cc(-c4ccc(NC(=O)[C@H]5CCCOC5)cc4)[nH]n3)cc2c1 1875387313 BMFMAWMPQQPITB-KRWDZBQOSA-N 444.491 4.749 0 50 IJAA O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccc2c(c1)OCCCO2 2084329447 FGPPETGQZFWMQN-UHFFFAOYSA-N 444.439 4.589 0 50 IJAA CCOc1c(Br)cc(Br)cc1C(=O)Nc1nc2ccccc2[nH]1 624994 XCTWXFVXWUXSLF-UHFFFAOYSA-N 439.107 4.739 0 50 IJAA CCN(CC)C(=O)c1sc(NC(=O)c2c(F)cccc2F)c(C(=O)OC(C)C)c1C 709292 CLOKCJBOEUXQPR-UHFFFAOYSA-N 438.496 4.634 0 50 IJAA COc1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1 1058113 USCQYPZCXAXOQJ-UHFFFAOYSA-N 434.496 4.813 0 50 IJAA Cc1cccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2-c2ccccc2)c1 1119142 UFSDTYWHLBFMCL-UHFFFAOYSA-N 428.561 4.694 0 50 IJAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 1420971 AUDKSZMCXFYEIG-FGZHOGPDSA-N 439.870 4.797 0 50 IJAA CCCCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 2192282 FCYHYCRHITVYIR-UHFFFAOYSA-N 425.333 4.667 0 50 IJAA CC(C)=CCC[C@@H](C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 12373210 TTWDEIYULUKQGR-LJQANCHMSA-N 438.572 4.884 0 50 IJAA CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2ccccc2c1 13005542 HCIZVZADGBWZPX-UHFFFAOYSA-N 436.455 4.508 0 50 IJAA Cc1ccc(-n2cc(CN3CCC(N4CCC[C@@H](O)C4)CC3)c(-c3cccc(C)c3)n2)cc1 14976541 FHZNOCAAHZAGNR-HHHXNRCGSA-N 444.623 4.577 0 50 IJAA COc1ccc(F)c(-c2nc(CN3CCN(c4nc5ccccc5s4)CC3)c(C)o2)c1 15072042 XBDKARKHHYOPLF-UHFFFAOYSA-N 438.528 4.730 0 50 IJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 137507237 MGMHBWAUAKEYAO-CWLKWCNXSA-N 427.522 4.504 0 50 IJAA CSc1nc2ccc(N3C(=O)[C@@H](c4cccc(Br)c4)N(C)C3=O)cc2s1 771804014 HDGQKLXBOPJKQD-OAHLLOKOSA-N 448.367 4.920 0 50 IJAA CCOc1cc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)cc(OCC)c1OCC 624263 NDIWDCCSNDBIGA-UHFFFAOYSA-N 448.947 4.625 0 50 IJAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)[C@](C)(CC)Cc1ccccc1-2 1108762 XLHLXMJYWRZVJU-RUZDIDTESA-N 434.561 4.779 0 50 IJAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(NC(=O)C(C)C)c2)cc1 1121442 GSRGRUZJBGIHRD-UHFFFAOYSA-N 431.492 4.794 0 50 IJAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NCc1ccccc1 1144135 XWSKNNUAYSIQEB-UHFFFAOYSA-N 434.952 4.996 0 50 IJAA COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(OC)cc3)C2)cc1 1192090 KLASFXIYWGYPHP-DEOSSOPVSA-N 436.533 4.552 0 50 IJAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N(C)C)cc1)S(=O)(=O)c1ccccc1 1220277 HIURNAGLIRFKQN-UHFFFAOYSA-N 442.968 4.746 0 50 IJAA COC(=O)CSc1nnc2c3c4c(sc3nc(-c3ccccc3Cl)n12)CCCC4 2221803 NNDXTCPDGUNIOL-UHFFFAOYSA-N 444.969 4.803 0 50 IJAA COc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 2585876 QSMAODFWAGUNGQ-QFIPXVFZSA-N 447.487 4.758 0 50 IJAA CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 2851019 GGBFQXYAFHRASY-UHFFFAOYSA-N 434.989 4.722 0 50 IJAA Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2963895 XCDDESXMGPMCON-YCIYHOANSA-N 444.328 4.898 0 50 IJAA biogenic CCOc1cc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)ccc1OC(=O)c1ccco1 2979743 QSFOKOPQGASCBE-CIMKDXRFSA-N 429.428 4.907 0 50 IJAA CC(=O)c1cc(CC(=O)N(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)cs1 11662294 LPQXZQCQSMGEAM-LJQANCHMSA-N 433.017 4.560 0 50 IJAA CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14538634 NAWICQXBQIRZNT-VQTJNVASSA-N 449.517 4.534 0 50 IJAA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(Cc1cn(C)c3ccccc13)CCO2 14996732 RYDJDWXCCWEYHD-UHFFFAOYSA-N 440.591 4.642 0 50 IJAA O=C(CCC(=O)c1ccc2c(c1)CCC2)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1 303420493 UNKXXVRHBRPGKG-RUZDIDTESA-N 440.543 4.504 0 50 IJAA Cc1ccc(-c2ocnc2C(=O)N2CCC[C@H](NC(=O)c3ccc4ccccc4c3)C2)cc1 446640737 YUDPYCMOVLNSAM-QHCPKHFHSA-N 439.515 4.838 0 50 IJAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)NCc2ccc3ncccc3c2)c1 792319502 CDKFZVITUUKILA-AREMUKBSSA-N 441.531 4.689 0 50 IJAA CC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2nc(C(F)(F)F)n[nH]2)c(C(C)C)c1 1309427957 VGBHTBBVOUDJIW-UHFFFAOYSA-N 432.512 4.672 0 50 IJAA C[C@H](Cc1cccs1)C(=O)N[C@@H](c1cccc(S(C)(=O)=O)c1)c1ccc(F)c(F)c1 2325737681 BMCIEIBTITYOCV-SZNDQCEHSA-N 449.544 4.514 0 50 IJAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 1220396 TWYQZLNZPYSJNE-UHFFFAOYSA-N 434.492 4.813 0 50 IJAA COc1cccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1 2798790 HFCYTRFBQQRHNP-UHFFFAOYSA-N 436.693 4.596 0 50 IJAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1 8721682 HJFYFTVLVFKPAH-UHFFFAOYSA-N 445.548 4.726 0 50 IJAA Cc1ccc(O)c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1 8829120 BPRURHQGQIZUEX-UHFFFAOYSA-N 438.409 4.780 0 50 IJAA Cc1ccc(CCC(=O)N(Cc2cc3ccc(F)cc3nc2N2CCOCC2)C2CC2)cc1 14884241 PVSKERDPPJEHLJ-UHFFFAOYSA-N 447.554 4.643 0 50 IJAA CCOc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(OC)c(Cl)c2)cc1 14993769 NBZSZMAYVMPTCA-FQEVSTJZSA-N 428.960 4.988 0 50 IJAA CC[C@H]1CCc2c(sc(NC(=O)C[C@H](C)CC(=O)O)c2C(=O)NC2CCCCC2)C1 17099167 IDECLVYFZUWTPH-GJZGRUSLSA-N 434.602 4.765 0 50 IJAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1C 20394799 GJAKFAJDILBBOV-UHFFFAOYSA-N 437.590 4.864 0 50 IJAA COc1ccc(-n2c(/C=C3/C(=O)N(C(C)C)c4ccccc43)nc3ccccc3c2=O)cc1 31857535 NEQDLRNEOMPZCA-CJLVFECKSA-N 437.499 4.690 0 50 IJAA Cc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5cccc(C)c5)[C@@H](C)C4)nc23)cc1 169757210 ZEPVAZHGPGNHOJ-SFHVURJKSA-N 430.577 4.984 0 50 IJAA CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)c1c(O)cc(F)cc1F 170597493 LKCCJZWOGNKPIG-UHFFFAOYSA-N 425.460 4.857 0 50 IJAA CCOc1ccc(NC(=O)C(=O)Nc2cc(C(C)C)nn2C(C)C)c(C(F)(F)F)c1 408519037 UPOIVKZXHRCUEW-UHFFFAOYSA-N 426.439 4.582 0 50 IJAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(NC(=O)CCn2ccnc2)c1 2325699959 YVEGZLFAPAVFCV-GOSISDBHSA-N 434.540 4.615 0 50 IJAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccccc2F)cc1 853239 FQTVGDUWNKXDGF-UHFFFAOYSA-N 432.904 4.698 0 50 IJAA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)cc2)n2nc(-c3ccccc3)nc2N1 950563 CMZAKTONFMCKBX-OAQYLSRUSA-N 442.910 4.921 0 50 IJAA Cc1cc(-c2ccccc2)n(-c2ccc3nnc(-c4ccc(Br)cc4)n3n2)n1 1170345 KWTRKZHXWMFNER-UHFFFAOYSA-N 431.297 4.715 0 50 IJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)c1 1440764 NWGLNYVKNABOHM-KRWDZBQOSA-N 425.525 4.990 0 50 IJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2N)cc1Cl 2842234 KUXZQALOHULIEP-UHFFFAOYSA-N 442.759 4.658 0 50 IJAA COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1 2979112 LLVQHHJRMFUPEC-JWJKVXABSA-N 425.440 4.924 0 50 IJAA O=C(CCC1CCN(Cc2cccc(-n3cccn3)c2)CC1)NCc1cccc(Cl)c1 12386808 NDQHGTIAKQGZSD-UHFFFAOYSA-N 436.987 4.834 0 50 IJAA O=C(Nc1ccc(-c2cscn2)cc1)[C@@H]1CCCN(C(=O)/C=C/c2ccccc2F)C1 14979620 LQJGWHIFRLRJMU-VSRDTVRMSA-N 435.524 4.840 0 50 IJAA CC[C@H](C)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 36007365 BHKYXJZGXBVITE-PSOPSSQASA-N 445.283 4.834 0 50 IJAA COc1ccc(CC[C@H](C)N2CCC[C@@H]3CN(C(=O)Cc4cccs4)CC[C@@H]32)cc1 299758659 LSHMBRYLGKWWSB-LEEZEASISA-N 426.626 4.633 0 50 IJAA Cc1ccc(-c2ccc(CN3CC[C@H](O)[C@](CO)(Cc4ccccc4)C3)o2)cc1Cl 1529180606 MAOMLVZDNQIESZ-LOSJGSFVSA-N 425.956 4.696 0 50 IJAA CC(C)(c1ccc(OC(F)(F)F)cc1)c1noc(-c2cccc(C(=O)NC3CC3)c2)n1 1875334900 JOCRHTUCNRXXGU-UHFFFAOYSA-N 431.414 4.853 0 50 IJAA Cc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)no1 2261980 RKURDFRODCNZDK-GXTWGEPZSA-N 425.798 4.746 0 50 IJAA COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1O 2704577 JUBGXCAXRSGTSG-HSZRJFAPSA-N 427.456 4.561 0 50 IJAA CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccccc1OC 2884992 VMJFVAGCHBSYSW-UHFFFAOYSA-N 446.573 4.610 0 50 IJAA COc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1Cl 2978491 IQFHRNQEAPLPDP-UHFFFAOYSA-N 444.940 4.567 0 50 IJAA CCn1cc([C@H](C)NC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c(C)n1 17096105 KVVGMVLBTMJLDI-ZDUSSCGKSA-N 428.583 4.774 0 50 IJAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 18276934 VDGHBABJLAMNGG-GTNJKRJXSA-N 444.575 4.683 0 50 IJAA CC(=O)c1cccc(CN2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 19954083 ACYPPMWNYDPXTR-XMMPIXPASA-N 445.529 4.695 0 50 IJAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)N(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 170609671 KFFSCMFDNHWOML-TZIWHRDSSA-N 445.350 4.918 0 50 IJAA C[C@H]1CN(Cc2ccccn2)CC[C@@H]1NC(=O)c1ccc2c(ccn2Cc2ccccc2)c1 2325738850 JCGIBIIIBFVKAL-LVXARBLLSA-N 438.575 4.725 0 50 IJAA COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 803447 JWXNJYIQJVBOBC-UHFFFAOYSA-N 446.459 4.720 0 50 IJAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)OC2(CCCCC2)[C@@]1(C)O 1097607 SQSBTVGPWOKGNJ-LJQANCHMSA-N 426.435 4.781 0 50 IJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)cc3n2)cc1 1216621 CWSZBDGMKYMUIA-UHFFFAOYSA-N 440.425 4.696 0 50 IJAA O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(F)c(Cl)c1 2853032 FNGRJYXWBAATCC-UHFFFAOYSA-N 446.931 4.529 0 50 IJAA C[C@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 2859526 FANZPRFWQZKWQE-JTQLQIEISA-N 427.382 4.967 0 50 IJAA CCCCc1nc(CN2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)c[nH]1 11820012 LAHQFGNLZXCKEH-IBGZPJMESA-N 433.556 4.790 0 50 IJAA COc1ccc(CN(C(=O)c2cnn3cccnc23)C2CC2)cc1OC1CCCCCC1 12197148 LOVXKTYEDUMFNO-UHFFFAOYSA-N 434.540 4.644 0 50 IJAA Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 149387856 YIDDLAAKOYYGJG-UHFFFAOYSA-N 445.502 4.684 0 50 IJAA in-man CCOc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(F)cc3)no2)cc1OCC 263617606 ORQXKZPNGRMBDB-GOSISDBHSA-N 425.460 4.650 0 50 IJAA COc1ccc(Cn2c(=O)c(CN[C@@H]3CCOC(C)(C)C3)cc3cc4c(cc32)CCC4)cc1 299761906 BMDZRJJQKDSJPF-XMMPIXPASA-N 446.591 4.594 0 50 IJAA COc1ccc(NC2(C(=O)N[C@H](C)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CCCCC2)cc1 824678551 OHELHYVMNMCHFP-OSDHMMTFSA-N 426.601 4.646 0 50 IJAA O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CC2CCC1CC2 1319881812 SGPZPUJXOLKEBL-UHFFFAOYSA-N 426.442 4.968 0 50 IJAA COc1ccccc1[C@@H](O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 1875336056 RASFPGIGXDVHJD-NRFANRHFSA-N 433.533 4.681 0 50 IJAA Cn1ccnc1N1CCC(NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3)s2)CC1 2325746664 JMTLZJMKPQRQOP-SOFGYWHQSA-N 426.973 4.600 0 50 IJAA O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2)c1ccc(Cl)cc1Cl 1130211 UTRZNXPIVMVEPB-LBPRGKRZSA-N 439.364 4.705 0 50 IJAA Cc1ccc(Cc2cnc(NC(=O)c3ccccc3I)s2)cc1 1180875 LBTAYBAKALCSRY-UHFFFAOYSA-N 434.302 4.899 0 50 IJAA Cc1c(Cl)cccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 1204732 QEKZNDSTAGCDIR-UHFFFAOYSA-N 428.941 4.867 0 50 IJAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1CCc1ccc(F)cc1 1446134 KMOLZGDAQJBCPU-PKTZIBPZSA-N 439.870 4.781 0 50 IJAA COc1cccc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)c1 11719852 ZPPKATPWVKYOKJ-UHFFFAOYSA-N 434.502 4.741 0 50 IJAA Cc1nc2cc(C(=O)N3CCC[C@@](CO)(Cc4ccccc4)C3)ccc2n1-c1ccccc1 12305406 KZOXEKSOXHPWMR-MUUNZHRXSA-N 439.559 4.791 0 50 IJAA Cc1ccc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)c(O)n1 12463467 LMRQPCXICSCPES-UHFFFAOYSA-N 435.612 4.744 0 50 IJAA CCCc1cc(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)no1 12470179 CYYSHXZNYGEWKF-UHFFFAOYSA-N 427.589 4.646 0 50 IJAA CCn1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)NCc2ccccc2)n1 17097045 XWYOOEADDAGEFL-UHFFFAOYSA-N 430.533 4.814 0 50 IJAA COC(=O)c1cc(C)sc1NC(=S)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 17097184 ZMXHIMWWUYBPQW-UHFFFAOYSA-N 430.599 4.774 0 50 IJAA COc1ccccc1NC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1CC[C@H](C)C2 19641212 YCRJYYBXMGFPJX-KBPBESRZSA-N 444.553 4.573 0 50 IJAA O=S(=O)(c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cnc2ccccc2n1 225506044 GZSFYWJFSMIIIM-QHCPKHFHSA-N 448.935 4.823 0 50 IJAA Cc1ccc(-c2noc(Cc3noc([C@@H]4CCCN(Cc5cccc(F)c5)C4)n3)n2)cc1 761392132 ILJVJHPOMFAWAK-LJQANCHMSA-N 433.487 4.538 0 50 IJAA Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc12 627691 LLJRITVCYCZUAD-FQEVSTJZSA-N 443.883 4.611 0 50 IJAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(NS(C)(=O)=O)cc1 1088927 KCIJVZDZECUOJA-HTAPYJJXSA-N 435.549 4.650 0 50 IJAA Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1 1108467 XPZGXXMKPXQXAD-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA O=C(Nc1ccc(Br)cc1)c1cc(Br)c(O)c(Br)c1 1606588 QFHDNMYMVCBKPA-UHFFFAOYSA-N 449.924 4.932 0 50 IJAA CCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 2846047 QXUOCIAZAXGGGW-UHFFFAOYSA-N 436.318 4.883 0 50 IJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cc(C)c(C)cc3C)CC2)c1 12438073 IDCZKWZJFBVULL-UHFFFAOYSA-N 436.596 4.900 0 50 IJAA N=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1 19757254 DPSUUQSPWPRETJ-LJQANCHMSA-N 442.346 4.717 0 50 IJAA CC(C)(C)c1ccc(OCc2nn(CN3CCOCC3)c(=S)n2-c2ccccc2)cc1 25761852 HGSTTYMEHDLTEH-UHFFFAOYSA-N 438.597 4.569 0 50 IJAA CCN1c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C(=O)N2CCCCC[C@@H]21 169766279 JFDWLNLWVHYQEW-HXUWFJFHSA-N 442.357 4.884 0 50 IJAA CC(=O)N/C(=C/c1ccccc1)c1nc(-c2cccc(Cn3cnc4ccccc43)c2)no1 904494092 GWOCWYALJSQBEQ-HZHRSRAPSA-N 435.487 4.769 0 50 IJAA CCOC(=O)c1cnc(N[C@@H]2CC23CCC(NC(=O)[C@@H]2CCCC[C@H]2C2CC2)CC3)s1 1875336785 MOZAFEQYHBNHGL-RDIYMMNHSA-N 445.629 4.766 0 50 IJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)cc3Cl)n2)cc1OC 1158356 HUSMFAFCWKSUIP-UHFFFAOYSA-N 447.969 4.916 0 50 IJAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)c1 2875603 SFGAZTMBZNMMPT-WBVHZDCISA-N 436.459 4.544 0 50 IJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccc(OC)cc2)cc1 2902229 JYALWYLBCOEKCC-HAVVHWLPSA-N 434.492 4.877 0 50 IJAA C[C@H](O)c1cccc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1 8444427 JFAOHFRJMNEERR-MJXNMMHHSA-N 430.430 4.849 0 50 IJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 8603413 SSBVQXUSJXNGQG-HSZRJFAPSA-N 449.551 4.892 0 50 IJAA O=C(NC[C@H]1CCC2(CCN(Cc3cccc4ccccc34)CC2)O1)c1cccc(F)c1 12099471 HJGPUKUQROOTGK-XMMPIXPASA-N 432.539 4.923 0 50 IJAA CC(C)CN[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 14992625 GRCJMZNTIWYAJH-MRXNPFEDSA-N 435.515 4.628 0 50 IJAA O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)Cc1ccccc1-2 16447916 PISKVMZCFKMDOM-UHFFFAOYSA-N 438.512 4.768 0 50 IJAA CC1(C)C[C@@]2(CCCN(Cc3nc4c(c(=O)[nH]3)C3(CCCC3)Cc3ccccc3-4)C2)CCO1 18122919 UFYFORFRKLSCCV-HHHXNRCGSA-N 447.623 4.976 0 50 IJAA biogenic Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1 33814641 SDLLYTRBUXKMAV-SFHVURJKSA-N 429.636 4.848 0 50 IJAA CCOc1ccc(NC(=O)N2CCN(c3cc(C)nc(Nc4ccc(C)cc4)n3)CC2)cc1 64800272 LSKOHWUXPINCEB-UHFFFAOYSA-N 446.555 4.590 0 50 IJAA Cc1oc(-c2ccsc2)nc1CC(=O)NCC[C@@H](O)c1ccc(Cl)c(Cl)c1 225448289 NYMXAECXXVKESD-QGZVFWFLSA-N 425.337 4.801 0 50 IJAA CC[C@H](NC(=O)N[C@@H](C)c1csc(C2CC2)n1)[C@H](O)c1ccc(C(F)(F)F)cc1 1875258014 KKJHLAPYGNJODE-XNJJOIOASA-N 427.492 4.912 0 50 IJAA COc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1 2431609 LOPZFOQSDMRHNU-UHFFFAOYSA-N 432.545 4.830 0 50 IJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cc(Cl)ccc1Cl 2881188 QIJVRYBLCJYVSR-UHFFFAOYSA-N 444.318 4.801 0 50 IJAA CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1ccc(Cl)cc1 2984737 MFOOUPKJASXBAL-NRFANRHFSA-N 429.944 4.818 0 50 IJAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 4089548 NGMISRQRDFEARR-UHFFFAOYSA-N 437.521 4.838 0 50 IJAA COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)cc1 9296282 WTXUNXGESIHQPL-UHFFFAOYSA-N 430.533 4.982 0 50 IJAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(C)n2)n1 11665334 UPAUMDDIHRQCCJ-SANMLTNESA-N 439.563 4.956 0 50 IJAA COc1ccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)cc1 12315561 GUQSNGNSISJFJN-SANMLTNESA-N 436.596 4.537 0 50 IJAA CC(C)c1csc(CN2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)n1 12597597 BFIIQFBCPOFQGH-QGZVFWFLSA-N 432.033 4.980 0 50 IJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)COc3ccc(C)cc3)C2)cc1Cl 12702600 ZDNHFRPSNWPEMX-SFHVURJKSA-N 444.959 4.693 0 50 IJAA COc1cccc(CCC(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)c1 14987846 WCVWXUVUZHAZLU-QHCPKHFHSA-N 429.516 4.617 0 50 IJAA O=C(c1nc2sccn2c1CN1CC[C@@H](c2ccc(F)cc2)C1)N1CCCCCCC1 23340170 YQBUVQXLLUXCKT-LJQANCHMSA-N 440.588 4.931 0 50 IJAA O=C(c1cccc(-c2ccco2)c1)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 55281114 PWMKISURJSQCLO-XMMPIXPASA-N 433.527 4.513 0 50 IJAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1CO 409415451 JKBFPLPWBBSCFA-FQEVSTJZSA-N 430.479 4.804 0 50 IJAA biogenic C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 1848443689 QMQIQBOGXYYATH-BWCDDULDSA-N 430.629 4.685 0 50 IJAA Cn1c(Cc2ccccc2)nc2cc(C(=O)N(CC(=O)OC(C)(C)C)C3CCC3)ccc21 2325827124 VXWHPAWBVLNYOP-UHFFFAOYSA-N 433.552 4.501 0 50 IJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(N)=O)C1 998690 IARCXXDYKUQNOI-AWEZNQCLSA-N 438.549 4.747 0 50 IJAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 1061550 XEJDTNCBWSRFQA-UHFFFAOYSA-N 432.904 4.622 0 50 IJAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)N1CCCCC1 1109060 HDWUTRFUPTWAJT-BUHFOSPRSA-N 425.488 4.671 0 50 IJAA O=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1 2827927 MQWXIBTWGQKQSB-UHFFFAOYSA-N 447.299 4.774 0 50 IJAA CCc1n[nH]c(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)c1C 12301972 FHVDKSHPWIYPFK-UHFFFAOYSA-N 436.644 4.928 0 50 IJAA CCCCN(C)C(=O)c1nc2ccccn2c1CNCc1c(OC)ccc2ccccc12 12434059 NZXQPSBKQHCYBL-UHFFFAOYSA-N 430.552 4.658 0 50 IJAA COc1ccc(-c2csc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 19638347 UYKPHAGTWYTKIT-IRXDYDNUSA-N 443.521 4.594 0 50 IJAA COc1ccc(Cn2c(=O)c(CN[C@H]3CCOC(C)(C)C3)cc3cc4c(cc32)CCC4)cc1 299761902 BMDZRJJQKDSJPF-DEOSSOPVSA-N 446.591 4.594 0 50 IJAA C[C@@]1(c2c(F)cccc2F)C[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1875260297 AWDWTSMQBSOCEG-LHSJRXKWSA-N 440.412 4.737 0 50 IJAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 1095258 NCDOTURQIPDXEB-UHFFFAOYSA-N 434.492 4.813 0 50 IJAA O=c1oc2ccc(Br)cc2cc1-c1ccc(I)cc1 2912777 ZQMIYDFZXXIDKY-UHFFFAOYSA-N 427.035 4.827 0 50 IJAA COc1cc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(F)cc2)ccc1O 8590020 QZINTYDNAUQPGJ-XMMPIXPASA-N 429.451 4.988 0 50 IJAA CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCC)CCCC3)n1 8612107 OAWCVOHWNKYECD-UHFFFAOYSA-N 439.006 4.574 0 50 IJAA O[C@H](c1ccccn1)C1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 11662625 SIGFGBAKBXSJBR-SANMLTNESA-N 440.547 4.590 0 50 IJAA COCc1ccc(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)o1 14979082 WVABBHQRCASVHT-UHFFFAOYSA-N 446.975 4.749 0 50 IJAA C[C@H](Oc1ccccc1)C(=O)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 14993607 WYQYKNVQCOWYCS-IBGZPJMESA-N 426.520 4.729 0 50 IJAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccsc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 17103084 LJLLSOGOAZKNQU-KBPBESRZSA-N 439.320 4.913 0 50 IJAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(O)cc3)nc21 20615112 DMBDYVRNIKMRAF-UHFFFAOYSA-N 445.422 4.843 0 50 IJAA C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1 23129309 MVVONSATKJJIOY-FOZGUINQSA-N 428.536 4.745 0 50 IJAA C[C@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)COc4ccccc4)ccc32)C1 55551706 FSNOBVVHWRVNFJ-LJQANCHMSA-N 426.520 4.631 0 50 IJAA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 136625119 AYRFJQUKJWQLHI-PWRODBHTSA-N 449.304 4.500 0 50 IJAA O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 170613664 LZZAOCRBQCFRGS-UUOWRZLLSA-N 449.982 4.638 0 50 IJAA Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H](C[S@@](C)=O)c2ccccc2)c1 485408296 DUXUYBGLQCOEQJ-PLTNMMHCSA-N 438.597 4.720 0 50 IJAA CCOC(=O)C1=C(CNc2ccc(C)c(Cl)c2)NC(=O)N[C@H]1c1cc(C)ccc1C 1423288 BGPUZZZKKFICPH-NRFANRHFSA-N 427.932 4.548 0 50 IJAA COc1cc(OC)cc(C(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)c1 2799807 RBRROSVDUIABCU-UHFFFAOYSA-N 433.430 4.837 0 50 IJAA COCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(Cl)cc1 2837665 GJIJOQYPUAWIMI-UHFFFAOYSA-N 444.988 4.901 0 50 IJAA COC(=O)c1cccc(C(=O)N2CCC[C@@H](c3nc(C)ncc3-c3cccc(C)c3)C2)c1 11784378 WRWRDHABPMVCQH-JOCHJYFZSA-N 429.520 4.567 0 50 IJAA O=C(c1ccc2ccccc2n1)N(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 11874698 UBBKVHAOCAJQJA-HSZRJFAPSA-N 448.655 4.818 0 50 IJAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NC[C@H]3CCCO3)CC2)cc1 12167848 QBXLNWPXDUDIMF-AREMUKBSSA-N 435.612 4.776 0 50 IJAA O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(Cc2cccn2-c2cccnc2)C1 12314705 IHUAIJGQLQFRIJ-NRFANRHFSA-N 426.520 4.983 0 50 IJAA Cc1cccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1 13478189 XWMMDWNLNSEVAS-HNNXBMFYSA-N 446.787 4.904 0 50 IJAA Cc1ccc(OCCN(C)C(=O)[C@@H]2CC23CCN(Cc2nc4ccccc4s2)CC3)cc1 14995606 KHFOZJNKLZVJBU-NRFANRHFSA-N 449.620 4.744 0 50 IJAA O=c1c(Cl)c(/C=C/c2cc(-n3ccnc3)cs2)nc2ccc(Br)cn12 328593147 IVWJLBXHJYNTGD-NSCUHMNNSA-N 433.718 4.528 0 50 IJAA O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cccc(I)c1 644321 ZUNYGVCCXFXAQB-UHFFFAOYSA-N 439.256 4.858 0 50 IJAA COc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccccc3)c2C)cc1 719270 QZNSOPRNUCRXRZ-UHFFFAOYSA-N 439.533 4.918 0 50 IJAA COc1ccc(O[C@@H]2C(=O)N(c3cc(C)ccc3C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 729391 XUJZOPWPXQIPOU-RPBOFIJWSA-N 433.504 4.865 0 50 IJAA O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2 918017 DNQKACXGGJANJU-UHFFFAOYSA-N 437.399 4.605 0 50 IJAA CSc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 1118654 KYHNYPWDXGFJMU-UHFFFAOYSA-N 426.563 4.627 0 50 IJAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2)C3=O)cc1 1173061 ZUNBOGFCIUJAIU-KRWDZBQOSA-N 427.456 4.532 0 50 IJAA CCOc1ccc(OCc2ccc(-c3nnc(S)n3CCCN(CC)CC)cc2)cc1 2793301 AEIPXMPTWOIZHK-UHFFFAOYSA-N 440.613 4.943 0 50 IJAA CC(=O)c1ccc(OCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)cc1 12194398 LXRCIFKMNZJMRV-QHCPKHFHSA-N 431.536 4.592 0 50 IJAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1ccc(Br)cc1 16677720 NQNVBKMOPBGPLE-QFIPXVFZSA-N 448.368 4.955 0 50 IJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20605598 KVELUJRCVHRKER-UHFFFAOYSA-N 435.540 4.896 0 50 IJAA CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 100885527 WPTOZASBYJFDHP-IZBOUPIGSA-N 428.532 4.765 0 50 IJAA CCOc1ccc(N2C(=O)C[C@H](n3c(CCc4ccccc4)nc4ccccc43)C2=O)cc1 100972000 QAJZIVDGALEBQY-DEOSSOPVSA-N 439.515 4.725 0 50 IJAA Cc1noc2nc(-c3ccccc3)cc(C(=O)NCc3cc(Cl)cc4c3OCOC4)c12 888105483 CRFUGOVXIWLDKP-UHFFFAOYSA-N 435.867 4.648 0 50 IJAA O=C(Nc1ccc2c(c1)COC2)[C@H]1CC[C@@H](n2cc(-c3ccc4cnccc4c3)nn2)C1 1875353097 JOAAMJFOIXKASK-FDDCHVKYSA-N 425.492 4.503 0 50 IJAA Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1 823226 NMDBVEZHEGHUIB-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA COc1cc(C(=O)NCc2ccccc2)cc(Br)c1OCc1ccccc1 1071769 ITKLFGBCLKZFHH-UHFFFAOYSA-N 426.310 4.967 0 50 IJAA CC1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(Br)c2)CC1 1115721 VUGWYYUFNCPWGL-UHFFFAOYSA-N 432.387 4.812 0 50 IJAA COc1ccc(/C=C/C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1 1125000 SZZUZUGWVFPPIQ-SDNWHVSQSA-N 432.476 4.617 0 50 IJAA O=C(COc1c(F)c(F)cc(F)c1F)Nc1nc2ccc(Br)cc2s1 2747111 LQLCUOUNTFSLOR-UHFFFAOYSA-N 435.196 4.633 0 50 IJAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1Br 2857565 KKRKFJKOJMBTPP-UHFFFAOYSA-N 445.338 4.811 0 50 IJAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc2nc(C(F)F)cc(C(F)F)n2n1 8455241 BXZAFVGDKZOHBR-UHFFFAOYSA-N 435.425 4.843 0 50 IJAA O=C(c1cccc(Cn2cccn2)c1)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21 12154806 MSNKROXWCMSUHR-YZMCIJTKSA-N 440.591 4.571 0 50 IJAA C[C@@H](CNC(=O)c1cncs1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 12202352 IDJADEXKCHNDOE-IBGZPJMESA-N 435.593 4.720 0 50 IJAA CC(C)NS(=O)(=O)c1cc(NC2CCCCC2)cc(C(=O)N[C@@H](C)c2ccccc2)c1 14542106 CUDGGBWHZVLDLC-SFHVURJKSA-N 443.613 4.609 0 50 IJAA COc1ccc(CC(=O)NC[C@H]2CCCN(Cc3ccc(C4CCCC4)s3)C2)cc1 14976554 WZSSGCJRLAAPMX-HXUWFJFHSA-N 426.626 4.985 0 50 IJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1ccc(F)cc1)CC3 19743632 GXMLFYNQWYSLFF-OAQYLSRUSA-N 447.579 4.877 0 50 IJAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100625445 WJEMLNCWKCTCDS-BIPCEHGGSA-N 427.287 4.557 0 50 IJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(F)c4)[C@H]3C2=O)cc1 245312620 WMNHFELYSHGHNV-WXFUMESZSA-N 446.478 4.666 0 50 IJAA