smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1onc(-c2c(F)cccc2Cl)c1[C@H](O)c1ccc(F)cc1 140714 TZJWGMXPGXPUIS-QGZVFWFLSA-N 335.737 4.663 0 30 EJAC C[C@H]1c2ccsc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 143332 DJHBVHHVSXFAGV-JTQLQIEISA-N 325.355 4.526 0 30 EJAC Cc1ccn2c(C(CSc3ccc(Cl)cc3)=NO)c(C)nc2c1 254624295 ZQKNLUPXKAJHGP-UHFFFAOYSA-N 345.855 4.575 0 30 EJAC O=C(ON=CC1=C(Cl)c2ccccc2CC1)c1ccc(F)cc1 254397824 IXXTZXFVDRBURD-UHFFFAOYSA-N 329.758 4.565 0 30 EJAC Cc1cc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2nn1 156468 JGAWCNRAZKXCFF-UHFFFAOYSA-N 346.312 4.601 0 30 EJAC COCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 6566546 JQWNLAOFJMUGBT-ZKHIMWLXSA-N 332.484 4.507 0 30 EJAC COc1ccc(-c2csc(=NCc3ccco3)n2C(C)(C)C)cc1 254704884 XSQHENIJIDYMRV-UHFFFAOYSA-N 342.464 4.674 0 30 EJAC Clc1ccc(COc2ccc(-c3noc(C4CC4)n3)cc2)cc1 76306 MTGKEADPSAJAPP-UHFFFAOYSA-N 326.783 4.846 0 30 EJAC CCN1C(=O)SC(=Cc2cccc(Oc3ccccc3)c2)C1=O 2265279805 YVEOEHJYKRAPOC-UHFFFAOYSA-N 325.389 4.535 0 30 EJAC O=C(O)c1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1 6092747 ZFRWFIFVYRZJII-UHFFFAOYSA-N 329.566 4.576 0 30 EJAC FC(F)(F)c1ccc2nc(-c3cccc(Br)c3)cn2c1 39325708 TUESEQICTOKENP-UHFFFAOYSA-N 341.130 4.783 0 30 EJAC CCOC(=O)c1ccc([C@H](C)Nc2ccccc2Br)cc1 1772820838 GIPFZSMFQWLOFT-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC FC(F)(F)c1cccc(NC(=S)N2CCCc3ccccc32)c1 67402 NERFZHWEZNAAAP-UHFFFAOYSA-N 336.382 4.855 0 30 EJAC CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](C)[C@]4(C)[C@H]3CC[C@]12C 4886860 ZWCXCOXAEJHAHA-FVFBOZGUSA-N 346.511 4.776 0 30 EJAC CC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1 142967 BXDQTJOOVZLECZ-UHFFFAOYSA-N 326.248 4.781 0 30 EJAC ON=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 254293070 FAXRZDIWHUIJLR-UHFFFAOYSA-N 339.704 4.506 0 30 EJAC O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1ccco1 155321 LSWKAQQNAGNBPQ-UHFFFAOYSA-N 348.280 4.738 0 30 EJAC CC(C)CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO 5757968 NYBWZWSQGCROAE-IBGZPJMESA-N 344.536 4.610 0 30 EJAC biogenic,in-vitro CCn1c(CN2c3ccccc3Sc3ccccc32)n[nH]c1=S 13658293 SQJPIBBQPYVNGJ-UHFFFAOYSA-N 340.477 4.763 0 30 EJAC Cc1nc(CSc2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)cs1 120777 CBGUAMJWIUOZAZ-UHFFFAOYSA-N 344.509 4.826 0 30 EJAC O=C(OCc1ccc(Cl)cc1Cl)c1ccc2ccccc2n1 4334904 QAOIUGAAYORARA-UHFFFAOYSA-N 332.186 4.899 0 30 EJAC Cc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc1F 1565503796 AKRHBMVWDNJOFX-UHFFFAOYSA-N 325.380 4.811 0 30 EJAC CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CF 5923447 XVMNSRXVKUOGOY-BILPMHSYSA-N 346.486 4.919 0 30 EJAC COc1ccc2c(c1)CC[C@H]1C2=NN(C)[C@H]1c1ccc(C(C)C)cc1 4389087 IRIXLCSAIUEHPF-UNMCSNQZSA-N 334.463 4.772 0 30 EJAC CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)C(=O)/C=C/C(=O)O 135977345 NKMCVFGPISGASH-XNVVNFSMSA-N 339.520 4.889 0 30 EJAC O=C1CS[C@H](c2cccnc2)N1c1ccc(Oc2ccccc2)cc1 180255 XINIFEDCIUXAQE-HXUWFJFHSA-N 348.427 4.653 0 30 EJAC O[C@H](Cn1nc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1 6116675 UNTLCFHGKIUOLZ-HSZRJFAPSA-N 340.426 4.951 0 30 EJAC COc1cc2c(cc1C(C)C)CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C 13300661 DJRFNRVSOMFEMZ-UWJYYQICSA-N 328.452 4.834 0 30 EJAC biogenic,in-vitro COC(=O)c1sc(-c2cccs2)cc1NC(=O)c1cccs1 4324165 IGLJIXDJBWXGFR-UHFFFAOYSA-N 349.458 4.577 0 30 EJAC CC(=NOC(=O)c1ccccc1)c1cc(-c2ccc(Cl)cc2)no1 254400137 PNKFUNKBBABRLL-UHFFFAOYSA-N 340.766 4.576 0 30 EJAC Cc1ccc2cc(NC(=O)c3cccc4c3OC(C)(C)C4)ccc2n1 130010 ILQRTYFXSCOPSV-UHFFFAOYSA-N 332.403 4.509 0 30 EJAC CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CCCC[C@]4(C)[C@H]3CC[C@@]21C 6038020 GAIHSQSRHYQICG-DACBVQKSSA-N 330.512 4.905 0 30 EJAC O=C(CCSc1cccs1)Nc1cccc(C(F)(F)F)c1 107714 JECQPUZPVMKJEK-UHFFFAOYSA-N 331.384 4.888 0 30 EJAC CCN(CCCC(=O)C1CCCCC1)[C@H](C)Cc1ccc(OC)cc1 4214305 WAVYHSURRZBQKO-GOSISDBHSA-N 345.527 4.878 0 30 EJAC in-man S=C(Nc1cccc(Cl)c1)N1CCSC1=Nc1ccccc1 83310983 WJUWSYZBOGEZQJ-UHFFFAOYSA-N 347.896 4.773 0 30 EJAC CN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc(C(C)(C)C)cc2)c1 4105328 GBFLOXVGCYAQED-UHFFFAOYSA-N 348.446 4.928 0 30 EJAC CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cccc(C(F)(F)F)c1 4300880 JZLMMQSLSDGJJE-DAXOMENPSA-N 327.390 4.896 0 30 EJAC Cc1nc(C(=O)Nc2cccc(Cl)c2Cl)c(C(F)(F)F)o1 77853 MLHYLZRLVYSZDH-UHFFFAOYSA-N 339.100 4.561 0 30 EJAC CCOC(=O)c1c(C)csc1NC(=O)c1ccc(C(C)(C)C)cc1 80445 HAZDNYYYGOSXEL-UHFFFAOYSA-N 345.464 4.783 0 30 EJAC CC[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(Cl)cc1 83165 KIWOUZPXVHMFBH-GOSISDBHSA-N 338.838 4.971 0 30 EJAC CCC1=C(C(C)C)NC(C(C)C)=C([C@@H](C)O)[C@@H]1c1ccc(F)cc1O 223561328 DFUMBTGBUROVGN-YJYMSZOUSA-N 347.474 4.829 0 30 EJAC CON=Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 254293503 GSUVFSXDMIDSDM-UHFFFAOYSA-N 330.693 4.526 0 30 EJAC CCc1ccnc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 148384 PJFNIGHEWAOXOX-UHFFFAOYSA-N 347.418 4.867 0 30 EJAC CCOC(=O)c1cccc([C@H](C)Nc2cccc(Br)c2)c1 1772820880 YTKOOJLPULUDME-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC CCOC(=O)c1ccc([C@@H](C)Nc2ccc(Br)cc2)cc1 1772820841 IGKMQVWRVDSABW-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC CCOc1ccccc1NC(=O)c1cc2oc3ccccc3c2cc1O 5650980 XXETVWBJQXPSKM-UHFFFAOYSA-N 347.370 4.943 0 30 EJAC CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5O[C@H]5[C@H](C)[C@]4(C)[C@H]3CC[C@]12C 96328102 WCJQRKXHCHHOQD-SGPAORGBSA-N 346.511 4.584 0 30 EJAC O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1Cl 155357 LDUVCTYMNXWGNL-UHFFFAOYSA-N 332.806 4.722 0 30 EJAC CCCCCC[n+]1ccccc1C=Cc1ccc(OC)cc1OC 2265279717 ZGMIOXXOSWXXMP-UHFFFAOYSA-N 326.460 4.742 0 30 EJAC O=C(c1cccs1)n1cc2c(n1)-c1cc(Cl)ccc1SC2 107787 JIOJXFYEZGHISQ-UHFFFAOYSA-N 332.837 4.559 0 30 EJAC Cc1nccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 96462 MHGKQRJCERMRFU-UHFFFAOYSA-N 338.798 4.749 0 30 EJAC CN1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(C(F)(F)F)cc1 4377756 YFPVPRBVIUBSAI-AEFFLSMTSA-N 330.353 4.659 0 30 EJAC CCc1cccc([C@H](C)CC)c1NS(=O)(=O)c1ccc(C)cc1 139427 MXUJHFBSUNLXKE-OAHLLOKOSA-N 331.481 4.872 0 30 EJAC C[C@H](CN1c2ccccc2Sc2cccnc21)N1CCCCC1 33856419 SFOIYGRFPPJSRQ-OAHLLOKOSA-N 325.481 4.559 0 30 EJAC CC(C)(C)NC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1 108686 VNCDOHVYXCAGKL-UHFFFAOYSA-N 327.371 4.962 0 30 EJAC CC(=NO)c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 254860978 XGTIHTYQJAGVAD-UHFFFAOYSA-N 330.693 4.744 0 30 EJAC COc1ccc2c(c1)CC[C@@H]1C2=NN(C)[C@H]1c1ccc(C(C)C)cc1 4389086 IRIXLCSAIUEHPF-IRLDBZIGSA-N 334.463 4.772 0 30 EJAC COc1ccccc1C1CCN(C(=O)c2cccc3ccccc23)CC1 135246 JLQZEWNKJQCCMV-UHFFFAOYSA-N 345.442 4.868 0 30 EJAC O=C(Nc1cc(Cl)cc(Cl)c1)N1CCC(n2cccc2)CC1 170479 IHBONVBGYZXHEH-UHFFFAOYSA-N 338.238 4.664 0 30 EJAC Clc1ccc(-c2noc(-c3ccccc3CN3CCCC3)n2)cc1 36047505 DETGNIKKMVHNIQ-UHFFFAOYSA-N 339.826 4.653 0 30 EJAC COc1ccc2c(c1)CC[C@H]1C2=NN(C)[C@@H]1c1ccc(C(C)C)cc1 105098 IRIXLCSAIUEHPF-RBBKRZOGSA-N 334.463 4.772 0 30 EJAC Cc1ccc(N2N=C(C3=[N+](C)c4ccccc4C3(C)C)C[C@H]2C)cc1 38635716 LEWSDMPEMPPATF-MRXNPFEDSA-N 332.471 4.656 0 30 EJAC O=C(COC(=O)c1ccccc1Nc1ccccc1F)c1ccccc1 3131725 ZISBBNSXYPXIOR-UHFFFAOYSA-N 349.361 4.609 0 30 EJAC COc1ccc2c(c1)S/C(=C/C(=S)Nc1ccccc1)N2C 100071223 DOWNCJYKXRRKRN-GZTJUZNOSA-N 328.462 4.518 0 30 EJAC CC1CCC(OC(=O)CCCCC(=O)OC2CCC(C)CC2)CC1 33852260 UMHIOUCCNOWTEQ-UHFFFAOYSA-N 338.488 4.791 0 30 EJAC O=C(Nc1cccc(-c2cnco2)c1)c1ccc(C(F)(F)F)cc1 146009 TWAVYDRSRJZCEV-UHFFFAOYSA-N 332.281 4.613 0 30 EJAC CCSc1cc(C(F)(F)F)nc2c(Cl)c(C(C)(C)C)nn12 169357 OBZQBYAZBPDLOM-UHFFFAOYSA-N 337.798 4.811 0 30 EJAC CCOC(=O)c1cccc(N[C@@H](C)c2ccccc2Br)c1 37308141 SAOGKGLJHTXEPW-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC Cc1ccc(Sc2ncccc2NC(=O)Cc2ccccc2)cc1 84126 RATZYSDSQYWCLN-UHFFFAOYSA-N 334.444 4.722 0 30 EJAC Cc1c(-c2ccc(O)cc2)n(Cc2ccc(O)cc2)c2ccc(O)cc12 28768712 JPMOCTUKPAGCTC-UHFFFAOYSA-N 345.398 4.782 0 30 EJAC Cc1noc(NC(=O)Nc2c(-c3ccccc3Cl)noc2C)c1C 3126486 KBPLWHQEPJQCJU-UHFFFAOYSA-N 346.774 4.552 0 30 EJAC COc1c2c(cc(O)c1C(C)C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2 13480928 TZQODEMPJPONPQ-HRAATJIYSA-N 330.468 4.733 0 30 EJAC biogenic CC(C)(C)c1ccc(-c2cc(NC(=O)c3ccccc3F)[nH]n2)cc1 165809 XAJJEWKCJJWPMX-UHFFFAOYSA-N 337.398 4.766 0 30 EJAC CC(C)c1ccc(NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@@H]23)cc1 252428060 PBMKSBCBTDGDDZ-RXABAKJHSA-N 326.509 4.697 0 30 EJAC O=C(Nc1ccc(Cl)cc1)Nc1nsc(-c2ccccc2)n1 143318892 MJOMTMCSRYXMOP-UHFFFAOYSA-N 330.800 4.503 0 30 EJAC O=C(CC=NOCc1ccc(Cl)cc1Cl)Nc1ccccc1 254835543 CJPMJZUDIRCUIC-UHFFFAOYSA-N 337.206 4.525 0 30 EJAC CC(C)(C)c1ccc(-c2nnc(S)n2-c2cccc(F)c2)cc1 115474 ZUPJUFFIHHKZRO-UHFFFAOYSA-N 327.428 4.660 0 30 EJAC Cc1cc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc(C)c1F 3170814 UIQKTJHYCPFRNB-UHFFFAOYSA-N 349.210 4.517 0 30 EJAC CCc1c(Br)cc(Br)cc1Br 146669034 GXAJNAGLVPTPEH-UHFFFAOYSA-N 342.856 4.537 0 30 EJAC Cc1cc(Br)c(-n2cccc2)c(Br)c1Cl 167261 SGVZLZBCXVJEMG-UHFFFAOYSA-N 349.453 4.964 0 30 EJAC CCN(CC)[C@@H](C)C(=O)N1c2ccccc2Sc2ccccc21 2516046 QCEWCMMSOWEHFC-AWEZNQCLSA-N 326.465 4.546 0 30 EJAC in-vivo Cc1c(-c2ccn[nH]2)cnn1-c1c(Cl)cc(Cl)cc1Cl 141977 TXEVPVJJMGIDOE-UHFFFAOYSA-N 327.602 4.531 0 30 EJAC Clc1cccc(Oc2ccccc2I)c1 2265351245 OBMHKNRWCRDWJS-UHFFFAOYSA-N 330.552 4.737 0 30 EJAC S=C(Nc1ccc(-c2csnn2)cc1)Nc1ccccc1Cl 106365 NCIPUWHLTFDZEK-UHFFFAOYSA-N 346.868 4.667 0 30 EJAC c1ccc([C@@H]2[C@@H]3COc4ccccc4C3=NN2c2ccccc2)cc1 4376021 GFQFTTIQBCTWML-DENIHFKCSA-N 326.399 4.661 0 30 EJAC FC(F)(F)Oc1ccccc1-c1nnc(-c2ccccc2Cl)o1 122521 ZGVRGAOJKRODNQ-UHFFFAOYSA-N 340.688 4.956 0 30 EJAC CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1 103584 QWLKKAXXGMOLFS-INIZCTEOSA-N 333.796 4.813 0 30 EJAC Cc1ccc(C(=O)C=Cc2ccc(OC(=O)c3ccco3)cc2)cc1 4114059 SQTDGQOHRFSBJZ-UHFFFAOYSA-N 332.355 4.703 0 30 EJAC CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](N)C(=O)O 2558954 SYSLNQMKLROGCL-BCYUYYMPSA-N 325.518 4.551 0 30 EJAC endogenous,in-man Cc1ccc2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2n1 158491 IRIJRQVVHKFROB-UHFFFAOYSA-N 345.324 4.518 0 30 EJAC CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1 13464191 JZLMMQSLSDGJJE-WQVCFCJDSA-N 327.390 4.896 0 30 EJAC COc1ccc2c(c1)CC[C@@H]1C2=NN(C)[C@@H]1c1ccc(C(C)C)cc1 4389085 IRIXLCSAIUEHPF-IFMALSPDSA-N 334.463 4.772 0 30 EJAC FC(F)(F)c1cnc(NN=Cc2ccc(Cl)cc2)c(Cl)c1 254365579 ZQMJYWIDFWNNDG-UHFFFAOYSA-N 334.128 4.853 0 30 EJAC CCOC(=O)c1ccccc1N[C@H](C)c1ccccc1Br 36891591 CELAHTSOOCUHCB-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC O=C1CS[C@@H](c2ccc(Cl)c(Cl)c2)N1c1ccc(F)cc1 67291 OFOOYEPOQUIBTA-HNNXBMFYSA-N 342.222 4.911 0 30 EJAC CCC(C)(C)NC(=O)Nc1ccc(C)c(NC(=O)NC(C)(C)CC)c1 144510 FPHYKJBRLXVHTQ-UHFFFAOYSA-N 348.491 4.615 0 30 EJAC CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C/C=C\CCCC(=O)O 13527411 XBVVXCYNLAIXKD-YNNPMVKQSA-N 348.487 4.524 0 30 EJAC O=C(O)CC1(CC(=O)Nc2ccc3sccc3c2)CCCCC1 129694 PGPOKSLHDCLRLU-UHFFFAOYSA-N 331.437 4.655 0 30 EJAC CC(=O)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 124101 UPMQDLLEXARUQJ-UHFFFAOYSA-N 329.705 4.535 0 30 EJAC CSc1sc(C(=O)Oc2ccccc2)c2c1C(=O)CC(C)(C)C2 125631 VSLHHNFMBJEUAH-UHFFFAOYSA-N 346.473 4.844 0 30 EJAC O=S(=O)(Cc1cc(Cl)sc1Cl)c1ccc(Cl)cc1 142774 QDGVZKPKFLHUHR-UHFFFAOYSA-N 341.668 4.682 0 30 EJAC CCCc1cc(Br)c(-n2cccc2)c(Br)c1 167251 XEAOVTSAXNZMEH-UHFFFAOYSA-N 343.062 4.955 0 30 EJAC CCN(CC)C(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C 115051 VDTRROIIRFXDIU-UHFFFAOYSA-N 342.226 4.831 0 30 EJAC Cc1ccc(CSc2nccc(-c3c(C)nc4ccccn34)n2)cc1 123917 RGBKYRWJPNVWHR-UHFFFAOYSA-N 346.459 4.700 0 30 EJAC Fc1cc(Cl)c(OCc2noc(-c3ccsc3)n2)c(Cl)c1 107944 HXYDCYJEJGKGGI-UHFFFAOYSA-N 345.182 4.823 0 30 EJAC C[Si](C)(C)/C(Br)=C(\Br)[Si](C)(C)C 195756894 QUJFZVSMBVLZHG-BQYQJAHWSA-N 330.212 4.743 0 30 EJAC CC1(C)c2cc(Cl)ccc2-n2c1cc(O)c(-c1ccccc1)c2=O 15923717 FJNADZSPACHLFJ-UHFFFAOYSA-N 337.806 4.503 0 30 EJAC CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C2 100247791 BXPOLJAFDWDHFH-QEORTHHSSA-N 325.374 4.650 0 30 EJAC CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1 2265351599 NPFHYIGHBBBEHH-SAEBETIVSA-N 344.495 4.696 0 30 EJAC CCCC[C@@H](CC)COC(=O)/C(=C/C=C/c1ccccc1)C(C)=O 38643710 COGSJLDNUHGNQV-TUHBBLHSSA-N 328.452 4.975 0 30 EJAC CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1 2265351596 NPFHYIGHBBBEHH-CNOZFFSMSA-N 344.495 4.696 0 30 EJAC O=C(COC(=O)c1c(Cl)cccc1Cl)c1ccc(Cl)cc1 72781 SNMHVLVQWDCNTF-UHFFFAOYSA-N 343.593 4.687 0 30 EJAC FC(F)(F)Oc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1 122514 DUBLUUQIXDRRMU-UHFFFAOYSA-N 340.688 4.956 0 30 EJAC O=C(/C=C/c1ccc(OC(F)(F)F)cc1)Oc1ccc(Cl)cc1 4390612 XAFXIHXEXVIUCF-XCVCLJGOSA-N 342.700 4.857 0 30 EJAC CC(C)(C)c1cc(C(C)(C)C)c(O)c(NC(=O)c2ccccc2)c1O 3048 OOQFIQCHTIZCCX-UHFFFAOYSA-N 341.451 4.945 0 30 EJAC CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1 110150 LOUVUGFEHGEXFP-UHFFFAOYSA-N 349.474 4.719 0 30 EJAC CC(C)(C)c1ccc(-c2nc(CSc3ccccn3)no2)s1 3126843 LDMRJYAHIDSTDY-UHFFFAOYSA-N 331.466 4.783 0 30 EJAC O=c1cc(-c2ccccc2)nc2scc(-c3ccc(Cl)cc3)n12 73133 AWHIFVHUFKQMNB-UHFFFAOYSA-N 338.819 4.743 0 30 EJAC C[C@H]1CCCCN1CCCOC(=O)Nc1cccc2ccccc12 5751896 ROHRQKMUJHLVRA-INIZCTEOSA-N 326.440 4.653 0 30 EJAC Cc1oc2c(F)c(F)c(F)c(F)c2c1-c1noc(C(C)(C)C)n1 108423 YYTBATPCAYUJNN-UHFFFAOYSA-N 328.265 4.645 0 30 EJAC FC(F)(F)c1cnc(C=NNc2ccc(Cl)cc2)c(Cl)c1 254556452 QPPZMAVTPPOMMY-UHFFFAOYSA-N 334.128 4.853 0 30 EJAC COc1ccc(CSc2ccc(C(F)(F)F)cc2C(=O)O)cc1 59362676 DLPMFFKSQLMGTD-UHFFFAOYSA-N 342.338 4.705 0 30 EJAC CC(C)(C)C(=O)Nc1ccc(Cl)cc1-c1noc(C(C)(C)C)n1 115588 FFQJWMOKZQAXKB-UHFFFAOYSA-N 335.835 4.672 0 30 EJAC CSc1sc(-c2cc[nH]c(=S)n2)c2c1C(=O)CC(C)(C)C2 126008 WUHVOZKJVVTKFU-UHFFFAOYSA-N 336.507 4.745 0 30 EJAC CCOC(=O)c1ccc(N[C@H](C)c2cccc(Br)c2)cc1 37307780 BAVWZKDLBMWLOF-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)OCCO3 118912681 OCPDFDRDDCQKEV-TVWVXWENSA-N 348.527 4.523 0 30 EJAC CN(Cc1ccc(C(C)(C)C)cc1)/N=N/c1ccc(C(=O)O)cc1 1845126 YPWNPYJNMLENNZ-QZQOTICOSA-N 325.412 4.813 0 30 EJAC Cn1c(Cl)c(C=NOC(=O)c2ccccc2Cl)c2ccccc21 254557294 PMMKGYYYYJGQCO-UHFFFAOYSA-N 347.201 4.676 0 30 EJAC c1ccc([C@H]2[C@H]3COc4ccccc4C3=NN2c2ccccc2)cc1 4376025 GFQFTTIQBCTWML-UGKGYDQZSA-N 326.399 4.661 0 30 EJAC CCCCN1CCn2c3c(c4cc(Br)ccc42)CCC[C@@H]31 33872795 MLIOKFMQMNFVNI-KRWDZBQOSA-N 347.300 4.897 0 30 EJAC COc1ccc(-c2noc(-c3cccs3)n2)cc1OC1CCCC1 171017 IYPPVRPICIVUMC-UHFFFAOYSA-N 342.420 4.795 0 30 EJAC FC(F)(F)c1ccn2cc(-c3ccc(Br)cc3)nc2c1 39325716 VNLJYBKDRJKULM-UHFFFAOYSA-N 341.130 4.783 0 30 EJAC COc1ccccc1C1CCN(C(=S)Nc2cccc(C)c2)CC1 83289 VULYCOATTVTFAI-UHFFFAOYSA-N 340.492 4.580 0 30 EJAC c1ccc2c(-c3nnc(-c4ccc5nsnc5c4)o3)cccc2c1 156655 RWRANHGQWKHPPK-UHFFFAOYSA-N 330.372 4.562 0 30 EJAC C[S@@](=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 100218729 PLWHZOUUKPKARO-NRFANRHFSA-N 343.235 4.682 0 30 EJAC CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 2265351598 NPFHYIGHBBBEHH-QYLGYJGISA-N 344.495 4.696 0 30 EJAC CC1(C)CN=C(N(C(=O)Nc2ccccc2)c2ccccc2F)S1 162109 IHTIZRQXLNRVPB-UHFFFAOYSA-N 343.427 4.746 0 30 EJAC CCOC(=O)c1cccc([C@H](C)Nc2ccc(Br)cc2)c1 1772820864 QGJWRGQRJNXPIV-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC CC[C@@H](COC(=O)COc1ccc(Cl)cc1Cl)CC(C)C 1850409 FWXSAXJNSVIOLZ-GFCCVEGCSA-N 333.255 4.988 0 30 EJAC Cc1onc(-c2ccccc2)c1CNC(=O)Nc1cccc(Cl)c1 105526 YHONNHGZTNLOQR-UHFFFAOYSA-N 341.798 4.625 0 30 EJAC CCSc1ccc2c3c(cccc13)C(=O)N(Cc1ccccc1)C2=O 4381595 NHLFJRJMBGFUAY-UHFFFAOYSA-N 347.439 4.748 0 30 EJAC CN[C@]1(c2ccccc2Cl)CCCC(=Cc2ccccc2)C1=O 3394877 NMIRKZWCHKQRAV-FQEVSTJZSA-N 325.839 4.591 0 30 EJAC CC(C)Cn1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S 4336318 DGABRXZSMGQOCN-UHFFFAOYSA-N 336.464 4.753 0 30 EJAC CCOC(=O)c1c(/C=C/c2ccccc2)nn(-c2ccccc2)c1C 4334973 LPBXZWLUELJXBK-CCEZHUSRSA-N 332.403 4.528 0 30 EJAC Cc1ccc(OCc2n[nH]c(=S)n2C2CCCCC2)c2c1CCC2 80996 KUDQAAPHWVEDCR-UHFFFAOYSA-N 343.496 4.822 0 30 EJAC CC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N 154453 QVWUVMYMCDBBPT-UHFFFAOYSA-N 345.427 4.810 0 30 EJAC CC(=O)Nc1ccc(C)c(C(=O)N[C@@H](C)c2cccc3ccccc23)c1 43063883 KGPYBLOBHQLIET-HNNXBMFYSA-N 346.430 4.598 0 30 EJAC CC(=NOC(=O)c1cccs1)c1sc(-c2ccccc2)nc1C 254518213 MLLADFQZCUYNQI-UHFFFAOYSA-N 342.445 4.761 0 30 EJAC Cc1cccc(C(=O)C[C@@H](SCC(=O)O)c2ccc(Cl)cc2)c1 4321782 VHOONYHWBRAUKB-QGZVFWFLSA-N 348.851 4.780 0 30 EJAC FC(F)(F)c1ccnc(NCCc2cccc(Br)c2)c1 39325648 BAWZLEQFDYAHOU-UHFFFAOYSA-N 345.162 4.518 0 30 EJAC COc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C=O 198020236 JQXSSFHCFVMTLD-UHFFFAOYSA-N 332.520 4.881 0 30 EJAC S=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2csnn2)cc1 106371 CYPBTLYGNRCRSO-UHFFFAOYSA-N 346.868 4.667 0 30 EJAC CC(C)(C)c1ccc(NC(=O)NCCSCc2ccco2)cc1 4364698 KTBVLUUNEZQNNX-UHFFFAOYSA-N 332.469 4.632 0 30 EJAC CC[C@@H](C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl 33638744 CEAIEBOCMZRRGC-MRVPVSSYSA-N 325.619 4.615 0 30 EJAC Cc1ccc([S@@](C)(=O)=NC(=O)c2ccc(C(C)(C)C)cc2)cc1 100218643 FEVOAORZEWTBNQ-HSZRJFAPSA-N 329.465 4.590 0 30 EJAC CC(C)(C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 98732 IJLOFHQDALMYOZ-UHFFFAOYSA-N 328.256 4.644 0 30 EJAC CCOC(=O)C1=C(O)CC2=C(CCc3ccccc32)[C@H]1c1ccco1 6499485 OYNQXWBOEQFEBY-IBGZPJMESA-N 336.387 4.542 0 30 EJAC CC(C)N1C(=O)C(=NNc2ccc(Cl)cc2Cl)c2ccccc21 254312774 RWWUVCLMXWKBOA-UHFFFAOYSA-N 348.233 4.565 0 30 EJAC Cc1cc(=O)oc2cc(OCc3c(Cl)cccc3Cl)ccc12 140351 JGTBYDRYRSMJPX-UHFFFAOYSA-N 335.186 4.987 0 30 EJAC O=C(OCCOc1ccc(Cl)cc1Cl)c1ccccc1Cl 3119823 WUCHWAKRAZLRCS-UHFFFAOYSA-N 345.609 4.883 0 30 EJAC CC(C)(C)OC(=O)Nc1ncc(-c2ccc(Cl)cc2F)s1 230547344 DTVGFJYVQFRZOT-UHFFFAOYSA-N 328.796 4.950 0 30 EJAC CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN1CCCC1 2000606 ZPRSVXOVKPKZDL-IBGZPJMESA-N 335.491 4.684 0 30 EJAC CSc1ccc([C@H]2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1 103587 QWLKKAXXGMOLFS-MRXNPFEDSA-N 333.796 4.813 0 30 EJAC Cc1ccc(NC(=O)Nc2cc(-c3ccccc3)nn2C)cc1Cl 157701 MQOGXOGQVMRWEM-UHFFFAOYSA-N 340.814 4.693 0 30 EJAC CCOC(=O)c1cnc(-c2cccs2)nc1Sc1ccccc1 4394703 NBHVELTVXQSQGQ-UHFFFAOYSA-N 342.445 4.533 0 30 EJAC O=C(O)c1cccc2cccc([S@](=O)c3cccc4ccccc34)c12 173140 PESLEHVRMIGFDK-VWLOTQADSA-N 346.407 4.858 0 30 EJAC CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Oc2ccc(O)cc2)cc13 28233280 AYBKLSNGMJWPLR-MDNUFGMLSA-N 349.474 4.873 0 30 EJAC Fc1cccc(F)c1-c1nnc(-c2ccccc2OC(F)(F)F)o1 122591 LODHTWUKQPOKBX-UHFFFAOYSA-N 342.223 4.580 0 30 EJAC Cc1nn(-c2ccccc2)c(O)c1Cc1c(Cl)cccc1Cl 88724 FORCNTSOYUUEBC-UHFFFAOYSA-N 333.218 4.784 0 30 EJAC CCOC(=O)[C@@H](c1ccccc1)[C@@H](Nc1ccccc1)c1ccccn1 138259 IONRWHILWJCPNA-SFTDATJTSA-N 346.430 4.582 0 30 EJAC O=c1c(Cc2ccc(Br)cc2)csc2ccccc12 136105 KILUOERVQBIQLJ-UHFFFAOYSA-N 331.234 4.615 0 30 EJAC CC(C)CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl 5759077 NFRJTLQGBCZKIU-UHFFFAOYSA-N 325.619 4.615 0 30 EJAC CCOC(=O)C1=C(O)CC2=C(CCc3ccccc32)[C@@H]1c1ccco1 6499487 OYNQXWBOEQFEBY-LJQANCHMSA-N 336.387 4.542 0 30 EJAC O=C(CSc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1 121577 DRTDKAWYTWEYOH-UHFFFAOYSA-N 331.746 4.729 0 30 EJAC O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1c[nH]c2ccccc12 254874229 GFMANAJASCSHKO-UHFFFAOYSA-N 348.284 4.541 0 30 EJAC O=C(NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)c1ccccc1 171688 PNTSRRFLKISDEA-UHFFFAOYSA-N 341.819 4.639 0 30 EJAC CC[C@H](C)c1cc(OC)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2 32287821 PKUGPVDZCUYGKK-JTQLQIEISA-N 342.391 4.856 0 30 EJAC CC(C)N(CC(=O)c1c2c(cc3c1CCC3)CCC2)Cc1ccccc1 1996330 GSJUQXFRIAOSKK-UHFFFAOYSA-N 347.502 4.757 0 30 EJAC CC(C)(C)c1ccc(-c2nnnn2-c2cc(Cl)ccc2Cl)cc1 4377470 BYBUFJTZDMSGBI-UHFFFAOYSA-N 347.249 4.934 0 30 EJAC S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl 71617 GGZKBXVGDIISFQ-UHFFFAOYSA-N 325.264 4.523 0 30 EJAC CCN(CC)CCN(C(=O)c1cccc2ccccc12)c1ccccc1 2005784 XTVPVXPRVBJYPB-UHFFFAOYSA-N 346.474 4.828 0 30 EJAC CN1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccc(C(F)(F)F)cc1 248073690 YFPVPRBVIUBSAI-FUHWJXTLSA-N 330.353 4.659 0 30 EJAC C=CCN1C(=O)C(=Nc2ccc(Cl)c(Cl)c2)c2ccccc21 254417853 YHFSSVLGIARFQM-UHFFFAOYSA-N 331.202 4.647 0 30 EJAC C[C@H]1OC[C@]23CC[C@@H]4[C@H](CC[C@H]5C[C@@H](N(C)C)CC[C@@]54C)[C@H]2CC[C@H]13 5764072 GLSMSQKWWVUERQ-RVRQXRNKSA-N 345.571 4.974 0 30 EJAC Cc1cccc(Cl)c1NC(=O)CCN1CCC[C@H]2CCCC[C@@H]21 3602027 STIWJDAWNRMHAT-WBVHZDCISA-N 334.891 4.632 0 30 EJAC COc1ccc2[nH]c3c(C)c(CCNCc4ccccc4)ccc3c2c1 34647049 MUZUGIIVCXKCNC-UHFFFAOYSA-N 344.458 4.970 0 30 EJAC CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C 4217599 USXVMPAWZOOYDE-OAYGGAORSA-N 344.882 4.842 0 30 EJAC in-man Clc1ccc(Sc2c[nH]nc2-c2ccc3c(c2)OCCO3)cc1 128458 ZYGYGZWDRYFARC-UHFFFAOYSA-N 344.823 4.653 0 30 EJAC CCOC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 4369457 NEENANKXEGVTEO-UHFFFAOYSA-N 335.447 4.879 0 30 EJAC CC[C@H](COC(=O)COc1ccc(Cl)cc1Cl)CC(C)C 1850408 FWXSAXJNSVIOLZ-LBPRGKRZSA-N 333.255 4.988 0 30 EJAC C[C@@H](CN1c2ccccc2Sc2cccnc21)N1CCCCC1 33856417 SFOIYGRFPPJSRQ-HNNXBMFYSA-N 325.481 4.559 0 30 EJAC O=C(Nc1ccc(Cl)cc1)c1c(O)ccc2c1[nH]c1ccccc12 5935079 AIYBQVVTHZHPDG-UHFFFAOYSA-N 336.778 4.932 0 30 EJAC CC1(C)CCC[C@@]2(C)[C@@H]3C=C4C=C(O)C(=O)C=C4O[C@]3(C)CC[C@H]12 2384258 LOCMLXSTDCXZFJ-KOUHRCEDSA-N 328.452 4.853 0 30 EJAC biogenic Cc1cc(NC(=O)C=Cc2ccc(OC(F)(F)F)cc2)ccc1F 2265279704 WTELZODAOGHRJM-UHFFFAOYSA-N 339.288 4.685 0 30 EJAC CCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1 107488 IDDJHHRDUOLDPC-UHFFFAOYSA-N 335.734 4.659 0 30 EJAC CC(C)(C)C(=O)OCc1nc(-c2ccc(OC(F)F)cc2)cs1 114071 DKPXVZDBWSSLJF-UHFFFAOYSA-N 341.379 4.501 0 30 EJAC O=C(c1ccc(F)cc1)n1nccc1-c1csc(-c2ccccc2)n1 122588 RYDAWLGILLADSQ-UHFFFAOYSA-N 349.390 4.501 0 30 EJAC Cc1cc(Cl)cc2c1C(=O)/C(=N/c1ccc(N(C)C)cc1)S2 38637575 WMIXBYOQXRAJMV-ZPHPHTNESA-N 330.840 4.733 0 30 EJAC CC(C)(C)c1ccc(C=CC(=O)NCCc2c[nH]c3ccccc23)cc1 2265241356 XYIPOKICMMPCAH-UHFFFAOYSA-N 346.474 4.838 0 30 EJAC CCC1=C(C(C)C)NC(C(C)C)=C([C@H](C)O)[C@@H]1c1ccc(F)cc1O 263583891 DFUMBTGBUROVGN-DJJJIMSYSA-N 347.474 4.829 0 30 EJAC CCc1ccc(C(=O)Nc2cccnc2Oc2ccc(OC)cc2)cc1 83930 PZMVXAAAAISGLQ-UHFFFAOYSA-N 348.402 4.697 0 30 EJAC CCN(CC)CCO[C@@](C)(c1ccccc1)c1ccc(Cl)cc1 1843059 IKFQEQVEOQNTRJ-FQEVSTJZSA-N 331.887 4.962 0 30 EJAC in-man CC(C)(C)OC(=O)N1CCc2cc(Br)sc2C1(C)C 307459910 HZDQZAWSEUPAGM-UHFFFAOYSA-N 346.290 4.539 0 30 EJAC O=C(/C=C/c1ccccc1)Nc1cccnc1Oc1ccc(F)cc1 93393 OOSAYORJOOGOHV-MDWZMJQESA-N 334.350 4.665 0 30 EJAC COc1ccc(C[C@H]2C3=C(CCCC3)CCN2C(=O)C2CCC2)cc1 33637502 OOXMFCUTPBVMQD-NRFANRHFSA-N 339.479 4.509 0 30 EJAC FC(F)(F)c1cccc(-n2c(Cc3ccccc3)n[nH]c2=S)c1 159499 CFWNGZCINJXDFF-UHFFFAOYSA-N 335.354 4.539 0 30 EJAC CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1 212370104 BPMMYKAHRIEVDH-VOQZNFBZSA-N 329.528 4.719 0 30 EJAC CN[C@]1(c2ccccc2Cl)CCCC(=Cc2cccs2)C1=O 3243317 KQBLYDZKTIEVTF-SFHVURJKSA-N 331.868 4.653 0 30 EJAC CCN(CC)c1ccc(NC(=S)Nc2ccc(OC)cc2)c(C)c1 117704 DPXCNGZDMUCPQN-UHFFFAOYSA-N 343.496 4.659 0 30 EJAC CCOC(=O)c1ccc(N[C@H](C)c2ccccc2Br)cc1 37307764 BEBCRRHVUIYQFH-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC CCSc1nnc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)s1 363647 SXCFBZMHTQULEI-GFCCVEGCSA-N 349.525 4.591 0 30 EJAC Cc1cc(C(=O)Sc2cccc(C(F)(F)F)c2)nn1C(C)(C)C 127710 ZAFMVKZGXXEXDH-UHFFFAOYSA-N 342.386 4.898 0 30 EJAC O=C(NCc1csc(-c2cccs2)n1)Nc1cccc(Cl)c1 131599 ZGNCERZWDFVUNM-UHFFFAOYSA-N 349.868 4.847 0 30 EJAC O=C(Nc1ccc(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl 140368 ZROFAAMPTPFDFZ-UHFFFAOYSA-N 341.836 4.956 0 30 EJAC CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)C(=O)/C=C/C(=O)O 38642966 NKMCVFGPISGASH-BFRYPLHYSA-N 339.520 4.889 0 30 EJAC Cc1cccnc1NCc1ccc(Br)cc1C(F)(F)F 238855149 QPKGQLZTFXVEQV-UHFFFAOYSA-N 345.162 4.783 0 30 EJAC O=C1C[C@H](c2cccc(Br)c2)Sc2ccccc2N1 84998 RLDSBJDBRGYFHJ-CQSZACIVSA-N 334.238 4.625 0 30 EJAC Cc1ccc(SC(=O)c2c(C)noc2COc2ccccc2)cc1 126843 AWOBXEVJQCFAJR-UHFFFAOYSA-N 339.416 4.803 0 30 EJAC O=C(COC(=O)c1ccccc1Nc1cccc(F)c1)c1ccccc1 72672 VNEXEHYDQVWKSD-UHFFFAOYSA-N 349.361 4.609 0 30 EJAC CC(C)(C)OC(=O)c1ccc(NC(=O)OCc2ccccc2)cc1F 142813983 RHKMSCPBEQGOLG-UHFFFAOYSA-N 345.370 4.530 0 30 EJAC CC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(Cl)cc2C)c1 68030 WDOKGIDBXNNDAD-UHFFFAOYSA-N 347.871 4.724 0 30 EJAC C[C@@H]1CCCCN1CCCOC(=O)c1ccc(-c2ccccc2)cc1 5735641 YHUJWSLDSRQQKZ-GOSISDBHSA-N 337.463 4.775 0 30 EJAC CCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1ccccc1 131872 FERXSQVCCZAZAC-UHFFFAOYSA-N 345.370 4.841 0 30 EJAC CCCC[C@H](CC)C(=O)OC[C@H](C)OC(=O)[C@@H](CC)CCCC 38646411 RYKSMKFLIHUEBL-ULQDDVLXSA-N 328.493 4.894 0 30 EJAC CN[C@@]1(c2ccccc2Cl)CCCC(=Cc2ccccc2)C1=O 3394871 NMIRKZWCHKQRAV-HXUWFJFHSA-N 325.839 4.591 0 30 EJAC Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccccc1-c1ccccc1 148182 WYEQNZBVEFKWFB-UHFFFAOYSA-N 333.435 4.637 0 30 EJAC ON=Cc1cc2ccccc2nc1SCc1ccc(Cl)cc1 254708182 ZMFUNBANYCYMOW-UHFFFAOYSA-N 328.824 4.989 0 30 EJAC CC(C)(C)C(=O)OCc1nc(-c2cc(-c3ccccc3)no2)cs1 127125 RMFXHHSKBYAWOC-UHFFFAOYSA-N 342.420 4.554 0 30 EJAC CCCc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)cc3)ccc12 90172 DOGFUFGYWLRZJG-UHFFFAOYSA-N 342.778 4.618 0 30 EJAC S=C(Nc1ccc(Br)cc1Cl)N1CCCCCC1 99080 NXLJBTBBOPPQPV-UHFFFAOYSA-N 347.709 4.675 0 30 EJAC CC1(C)CCC(C)(C)NC(SCC(=O)c2ccc(Cl)cc2)=N1 150473 DDVPBQVXTSDSIC-UHFFFAOYSA-N 338.904 4.553 0 30 EJAC c1ccc2oc(-c3csc(-c4ccc5c(c4)OCCO5)n3)cc2c1 105592 ZWZSEMIVVKXHNL-UHFFFAOYSA-N 335.384 4.995 0 30 EJAC O=C1C[C@H](c2ccc(OC(F)(F)F)cc2)Sc2ccccc2N1 110169 XXHBVRLQDQVVAH-CQSZACIVSA-N 339.338 4.761 0 30 EJAC O=C(Oc1ccc(Oc2ccccc2)cc1)c1c(F)cccc1F 162051 LZTOAOLAYFTFOO-UHFFFAOYSA-N 326.298 4.976 0 30 EJAC CC(C)(C)OC(=O)Nc1ccc2c(ccn2C(=O)OC(C)(C)C)c1 89208990 QACPNNKWCCFVMC-UHFFFAOYSA-N 332.400 4.772 0 30 EJAC CC1(C)Cc2cccc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2O1 130000 BXLROIONMGMRBN-UHFFFAOYSA-N 336.218 4.959 0 30 EJAC Cc1cc(C)nc(Sc2ccc(NC(=O)OC(C)(C)C)cc2)n1 1495595 DUPRVQAQOUZVPX-UHFFFAOYSA-N 331.441 4.592 0 30 EJAC CCOC(=O)c1ccc(N[C@H](C)c2ccc(Br)cc2)cc1 37307782 VETCKICGDSAVOB-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC CC(C)(C)c1ccc(-c2nnnn2-c2ccccc2C(F)(F)F)cc1 77835 JZRBECDSRYKLQG-UHFFFAOYSA-N 346.356 4.646 0 30 EJAC CC(=O)Nc1ccccc1-c1nnc(-c2ccc(C(C)(C)C)cc2)o1 92305 JWBGKXPWXMAAOP-UHFFFAOYSA-N 335.407 4.660 0 30 EJAC CSc1sc(C(=O)Nc2ccc(F)cc2F)c2c1C=CCC2 125531 XJRRZCQQPATWBW-UHFFFAOYSA-N 337.416 4.960 0 30 EJAC COc1ccc(-c2cc(C(F)(F)F)n3nc(C(C)(C)C)cc3n2)cc1 171311 DBWTZTTTYLCFQP-UHFFFAOYSA-N 349.356 4.721 0 30 EJAC CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1ccc(Cl)cc1Cl 4343335 NIDKWOQSHBYSLA-GLZQIGESSA-N 326.267 4.938 0 30 EJAC O=C1C(=NNc2ccc(Cl)cc2)c2ccccc2N1c1ccccc1 254508917 BADVHJGHRGRNLD-UHFFFAOYSA-N 347.805 4.835 0 30 EJAC Clc1ccc(-c2nc(-c3ccc(-c4csnn4)cc3)no2)cc1 106771 NMZGRQWUHUFFRO-UHFFFAOYSA-N 340.795 4.576 0 30 EJAC C=C1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 3944690 BKWJSCFKITXBBM-NTNOATJHSA-N 326.480 4.890 0 30 EJAC Fc1ccc(-c2sc3ncnc(Cl)c3c2Br)cc1 953063736 HANITCXVWCBUEI-UHFFFAOYSA-N 343.608 4.913 0 30 EJAC O=C(Nc1csc(-c2cccs2)n1)Nc1ccc(F)cc1F 120788 IVPFHKYKVAXYEW-UHFFFAOYSA-N 337.376 4.794 0 30 EJAC CC(C)CCCCCCCCCCCCCC(=O)OC[C@H](O)CO 5757967 NYBWZWSQGCROAE-LJQANCHMSA-N 344.536 4.610 0 30 EJAC biogenic,in-vitro O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1 124527 ZNHDZMOBTIOYGZ-UHFFFAOYSA-N 340.267 4.512 0 30 EJAC Brc1ccc(-c2csc(Nc3ccncc3)n2)cc1 113038 SCZXSIZZVVWYBC-UHFFFAOYSA-N 332.226 4.711 0 30 EJAC COc1cc(Cl)c(C)cc1NC(=O)c1cc2ccccc2cc1O 1682077 COXPEQKIFMVQIO-UHFFFAOYSA-N 341.794 4.768 0 30 EJAC COc1cccc2cc(C(=NO)c3ccc(Cl)cc3Cl)oc12 254556177 GATCDWPPDNMFIN-UHFFFAOYSA-N 336.174 4.975 0 30 EJAC O=C(Cc1ccccc1)O[C@@H](c1ccccc1)C(Cl)(Cl)Cl 6096102 XBNCLGQQXMCUGV-HNNXBMFYSA-N 343.637 4.884 0 30 EJAC CCOC(=O)c1ccccc1[C@H](C)Nc1ccc(Br)cc1 1772820878 YDWBVMPDWITUPN-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC CCOC(=O)c1c(C(C)C)n(Cc2ccccc2)c2ccc(O)cc12 91306154 QLIGRPBNSPWSGK-UHFFFAOYSA-N 337.419 4.695 0 30 EJAC CCOC(=O)c1sc(SC)c2c1C[C@@H](c1ccccc1)CC2=O 125652 QQSDCLYLNUEVHU-GFCCVEGCSA-N 346.473 4.559 0 30 EJAC O=C(Nc1cccc(Cl)c1)Nc1ccccc1N1CCCCC1 155432 GOIBXOYLKDPDHC-UHFFFAOYSA-N 329.831 4.974 0 30 EJAC COc1ccc(C(=O)C[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1 103821 PILVPZIUEXBKLT-OAQYLSRUSA-N 344.410 4.935 0 30 EJAC CN(C)CCCN1c2cc(Cl)ccc2Sc2cccc(O)c21 5317492 RJZMRYXADVUWDN-UHFFFAOYSA-N 334.872 4.600 0 30 EJAC Clc1ccc(-c2csc(COc3ccc4nonc4c3)n2)cc1 169203 HPNIZYRJNHLUSL-UHFFFAOYSA-N 343.795 4.579 0 30 EJAC C[C@H]1OC[C@]23CC[C@H]4[C@@H](CC[C@H]5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13 6031861 GLSMSQKWWVUERQ-SVSIOWIPSA-N 345.571 4.974 0 30 EJAC CSC1=NC(C=Cc2ccc(C(F)(F)F)cc2)=CC(C)(C)N1 83291641 WJCVZEYPHBJNER-UHFFFAOYSA-N 326.387 4.703 0 30 EJAC CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1 115561 JNWLGNFBOAHIOJ-UHFFFAOYSA-N 327.453 4.606 0 30 EJAC Fc1cc(F)cc(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1 110651 DVOAFYWUVAKPKF-UHFFFAOYSA-N 340.251 4.624 0 30 EJAC Clc1cccc(-c2nc(-c3ccc(-c4ccno4)s3)no2)c1 12368975 CDYMUNICCBRYSL-UHFFFAOYSA-N 329.768 4.774 0 30 EJAC COC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1Cl 90536 VHDLDUXWVVATNG-UHFFFAOYSA-N 346.791 4.561 0 30 EJAC Clc1ccc(-c2csc([C@@H]3COc4ccccc4O3)n2)cc1 168512 UZCPHVULEHHXCP-INIZCTEOSA-N 329.808 4.976 0 30 EJAC CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1OCc1cccc(Cl)c1 503852978 PNMQHMCDGRXMPK-CVEARBPZSA-N 339.863 4.693 0 30 EJAC CCCCc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C)cc1 4325006 DABZHIJUHDNQNV-UHFFFAOYSA-N 328.460 4.704 0 30 EJAC O=C(Sc1ccc(Cl)cc1)c1csc(-c2cccnc2)n1 4365776 OINGAJSPTQSEEE-UHFFFAOYSA-N 332.837 4.791 0 30 EJAC Cc1c(Cc2ccc(Cl)c(Cl)c2)c(=O)oc2cc(O)ccc12 90384 VVGLWVPVTNZKPO-UHFFFAOYSA-N 335.186 4.705 0 30 EJAC CC(C)(C)C(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)cs1 76928 JMCXDONPICUASK-UHFFFAOYSA-N 343.370 4.918 0 30 EJAC CSc1nn(-c2ccccc2)cc1C(=O)Sc1cccs1 170671 WTWMQVTVZLRPDH-UHFFFAOYSA-N 332.475 4.588 0 30 EJAC O=C1CS[C@H](c2ccc(Cl)c(Cl)c2)N1c1ccc(F)cc1 67287 OFOOYEPOQUIBTA-OAHLLOKOSA-N 342.222 4.911 0 30 EJAC O=C(Nc1ccc2nsnc2c1)c1ccccc1-c1cccs1 12340870 QIEDWESHYKPWSL-UHFFFAOYSA-N 337.429 4.672 0 30 EJAC CCCCOC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl 5821411 VPXVRVAKKVBOLA-QMMMGPOBSA-N 325.619 4.757 0 30 EJAC Cc1c(Cl)nc2c(F)c(Br)c(F)cc2c1Cl 691803750 MBNMMSBVRAABSV-UHFFFAOYSA-N 326.955 4.891 0 30 EJAC C[C@H]1Cc2c(c(Cl)cc(F)c2-n2nc3c(c2Cl)CCCC3)O1 238790136 HYVBYSCNAJEYBV-QMMMGPOBSA-N 341.213 4.520 0 30 EJAC Cc1cccc(NC(=O)c2ccc(-c3ccccc3)s2)c1C(=O)O 152159 JEDVXRNPNXRCSA-UHFFFAOYSA-N 337.400 4.674 0 30 EJAC FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2cc(C3CC3)nn12 171356 SGTUJCBCUJLALA-UHFFFAOYSA-N 337.732 4.946 0 30 EJAC CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cccc(C(F)(F)F)c1 4300882 JZLMMQSLSDGJJE-UHOFOFEASA-N 327.390 4.896 0 30 EJAC Cc1ccc([S@](C)(=O)=NC(=O)c2ccc(C(C)(C)C)cc2)cc1 13466062 FEVOAORZEWTBNQ-QHCPKHFHSA-N 329.465 4.590 0 30 EJAC Cc1cccc(C(=O)O)c1N(C(=O)c1ccccc1)c1ccccc1F 223464264 PZVSMNRGKTUNTH-UHFFFAOYSA-N 349.361 4.811 0 30 EJAC CCCC[Sn](Cl)(CCCC)CC[C@@H](C)O 195753410 UDBASFPJVLLNSC-KWRROICRSA-M 341.511 4.542 0 30 EJAC O=C(NCCC1=CCCCC1)Nc1ccc(OC(F)(F)F)cc1 103419 ZTTDCYDDUGNZAM-UHFFFAOYSA-N 328.334 4.597 0 30 EJAC Cc1csc(NC(=O)C(F)(F)F)c1-c1nc2ccccc2s1 118132 SWRDCNYMEDNQMX-UHFFFAOYSA-N 342.367 4.834 0 30 EJAC CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1 3129605 CHVNFDHQTPIKSU-UHFFFAOYSA-N 340.235 4.615 0 30 EJAC COc1ccc(NC(=O)C=Cc2cccc3ccccc23)c(OC)c1 2265235826 MQFMURYZQQHMOL-UHFFFAOYSA-N 333.387 4.509 0 30 EJAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NC(C)(C)C 115059 ZJYZQODYPJLCAK-UHFFFAOYSA-N 342.226 4.877 0 30 EJAC CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O 1069 JBJASTVVFKIZBG-UHFFFAOYSA-N 334.419 4.500 0 30 EJAC in-man O=C(Nc1c(Cl)cccc1Cl)N1CCOC12CCCCC2 100099 FKZAAQOJOYAFOQ-UHFFFAOYSA-N 329.227 4.518 0 30 EJAC O=C(Nc1ccccc1)OCCSc1nc2ccccc2s1 3119446 QXYJGEQGDHJLMO-UHFFFAOYSA-N 330.434 4.637 0 30 EJAC COC(=O)c1sccc1Oc1cc(Cl)ccc1Br 2265356005 ABRAXSCXNBLJJY-UHFFFAOYSA-N 347.617 4.743 0 30 EJAC Fc1ccc(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)c(Cl)c1 114221 IGXLPBXDBOFVDD-UHFFFAOYSA-N 343.667 4.610 0 30 EJAC CC1(C)[C@H](C=C(F)F)[C@H]1C(=O)OCc1coc(Cc2ccccc2)c1 2002644 OCIBCNHLIPIOMR-AEFFLSMTSA-N 346.373 4.966 0 30 EJAC CCOC(=O)c1ccccc1[C@@H](C)Nc1cccc(Br)c1 1772820857 LLGJMAVVPCJFNL-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC O=C(Nc1cccnc1)c1cc(-c2ccccc2)oc1C(F)(F)F 119856 CFJUHYDQWTYQQH-UHFFFAOYSA-N 332.281 4.613 0 30 EJAC O=S(=O)(c1ccccc1)c1[nH]c2ccccc2c1Cc1ccccc1 536558971 ZVDGGDMFOCJODE-UHFFFAOYSA-N 347.439 4.592 0 30 EJAC Cc1noc(-c2ccccc2)c1NC(=O)Nc1ccc(Cl)cc1 129683 CQNJOAIQCPHLQJ-UHFFFAOYSA-N 327.771 4.947 0 30 EJAC CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1OCc1ccc(Cl)cc1 503852599 IBXGZPRXBKZDFT-HZPDHXFCSA-N 339.863 4.693 0 30 EJAC FC(F)(F)Oc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1 122529 WZPRCWUCPCXJQR-UHFFFAOYSA-N 340.688 4.956 0 30 EJAC CC(C)(C)c1ccc(-c2noc(CCOc3ccc(F)cc3)n2)cc1 107331 NDUVVLHZFOWOEE-UHFFFAOYSA-N 340.398 4.795 0 30 EJAC Fc1cc(Br)cc2c(Cl)cc(C(F)(F)F)nc12 36912955 OWBCVGVZBRRHTN-UHFFFAOYSA-N 328.490 4.809 0 30 EJAC in-vitro C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O)OCCO3 4369616 OCPDFDRDDCQKEV-LQDXZBFHSA-N 348.527 4.523 0 30 EJAC S=C(NCCc1ccccc1)Nc1cccc(Cl)c1Cl 71610 XGCLAUFHQPYCNA-UHFFFAOYSA-N 325.264 4.523 0 30 EJAC O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cccc2ccccc12 70920 SQHAMQHQTPQYCB-KIXDWZFYSA-N 325.367 4.849 0 30 EJAC O=C(Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 117517 KLRWOXLIDNJIEC-UHFFFAOYSA-N 335.112 4.660 0 30 EJAC CCCCCCOc1ccccc1NC(=O)OC1CCN(CC)CC1 5512237 YCYFSANQLUKBDJ-UHFFFAOYSA-N 348.487 4.679 0 30 EJAC Cc1noc(N)c1-c1nc(-c2ccc(Cl)cc2Cl)cs1 124252 VNRFRFJOFLCJAO-UHFFFAOYSA-N 326.208 4.663 0 30 EJAC Cc1cc(SCc2noc(-c3c(C)noc3C)n2)c(C)cc1Cl 36047222 SWIDYKBPTRHION-UHFFFAOYSA-N 349.843 4.904 0 30 EJAC CC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cccs1 117157 IXWGSLOMYRENGV-UHFFFAOYSA-N 327.430 4.932 0 30 EJAC Cc1cccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n1 153927 HCQQSEUFENMOFQ-UHFFFAOYSA-N 333.391 4.613 0 30 EJAC Cc1ccc(-c2n[nH]cc2Sc2ccc(C(F)(F)F)cn2)cc1 4338600 PGRZWHCWLACMMD-UHFFFAOYSA-N 335.354 4.950 0 30 EJAC CC(C)(C)c1ccc(N2C(=O)C[C@@H](C/C=C/c3ccccc3)C2=O)cc1 68898 MEGNIGYUTRHKTL-RUJXFNLJSA-N 347.458 4.967 0 30 EJAC Clc1ccc(-c2csc(-c3[nH]ncc3Br)n2)cc1 78558 GKIOUGFYVSHEDN-UHFFFAOYSA-N 340.633 4.616 0 30 EJAC O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(Cl)cc1 6091658 BTYQXKURSPAXLT-UHFFFAOYSA-N 343.597 4.609 0 30 EJAC N#Cc1ccc(Nc2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 139673466 IDSIYPALSUJYLT-UHFFFAOYSA-N 341.676 4.882 0 30 EJAC Cc1nnc(-c2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)o1 110843 YYEUCDCGCLFOCU-UHFFFAOYSA-N 328.677 4.977 0 30 EJAC Cc1ccccc1SN(C)C(=O)Oc1ccccc1OC(C)C 2005711 ABBHZMFFOYHEHY-UHFFFAOYSA-N 331.437 4.920 0 30 EJAC CCOC(=O)[C@H](c1ccccc1)[C@@H](Nc1ccccc1)c1ccccn1 138266 IONRWHILWJCPNA-RTWAWAEBSA-N 346.430 4.582 0 30 EJAC CCOC(=O)c1cccc([C@H](C)Nc2ccccc2Br)c1 1772820872 SZVCSXVUOHFJHY-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1cccnc1 76960 GDOHLQJUNBGBIN-UHFFFAOYSA-N 336.822 4.578 0 30 EJAC c1ccc([C@H]2[C@@H]3COc4ccccc4C3=NN2c2ccccc2)cc1 4376023 GFQFTTIQBCTWML-KNQAVFIVSA-N 326.399 4.661 0 30 EJAC O=C(c1ccccc1)C1(C(=O)c2ccccc2)C[C@@H]1c1ccccc1 1036734 OTUOAKGADZTGFV-HXUWFJFHSA-N 326.395 4.926 0 30 EJAC COc1ccc(-c2nnc(-c3ccc(OC)cc3)c3ccccc23)cc1 1577552 SXWJXIUDVYZJFA-UHFFFAOYSA-N 342.398 4.981 0 30 EJAC O=C1Nc2ccc(Cl)cc2/C1=C\c1cc(Cl)c(O)c(Cl)c1 16052830 ZJFMARHFPUZEKI-XCVCLJGOSA-N 340.593 4.845 0 30 EJAC Oc1ccc(-c2ccc(Br)cc2)cc1Br 1672498 IJJCARCIQRHVIS-UHFFFAOYSA-N 328.003 4.584 0 30 EJAC Cc1ccc(C(=O)N2CCC(C(=O)c3c(C)cc(C)cc3C)CC2)cc1 112753 PBVNYACRLQMXSD-UHFFFAOYSA-N 349.474 4.655 0 30 EJAC O=C(Nc1ccccc1)Nc1nc(-c2ccc(F)c(F)c2)cs1 146340 XXPSQSWBJGWDDJ-UHFFFAOYSA-N 331.347 4.732 0 30 EJAC Cc1cc(=O)oc2cc(/C=C/c3ccc4c(C)cc(=O)oc4c3)ccc12 141781668 SDPNUAZAUIUPLA-ONEGZZNKSA-N 344.366 4.687 0 30 EJAC CC(C)(C)OC(=O)N1CCC(c2cccc(C(F)(F)F)c2)CC1 309837181 IWGSISUPPHSGCH-UHFFFAOYSA-N 329.362 4.820 0 30 EJAC COc1ccccc1C(C(=O)O)=C(c1ccccc1)c1ccccc1 952 RHDBQQXIWBILRU-UHFFFAOYSA-N 330.383 4.739 0 30 EJAC in-man O=C(c1cc(-c2ccccc2)c(C(F)(F)F)s1)N1CCCC1 108688 ISYCGCNWSRFJKQ-UHFFFAOYSA-N 325.355 4.670 0 30 EJAC FC(F)(F)c1ccn(-c2ncnc3scc(-c4ccccc4)c23)n1 66442 TYJNSMKYRARRAW-UHFFFAOYSA-N 346.337 4.563 0 30 EJAC O=C(CSc1ncccc1C(F)(F)F)c1ccc(Cl)cc1 123079 WRZYMCORZYVUIW-UHFFFAOYSA-N 331.746 4.729 0 30 EJAC COc1ccc(-c2c(-c3ccccc3)oc3cc(O)ccc3c2=O)cc1 84909 SWPPYAOGXZXFBI-UHFFFAOYSA-N 344.366 4.841 0 30 EJAC Cc1nc(C(F)(F)F)ccc1NC(=O)c1ccc(C(F)(F)F)cc1 66380 RAIXNKJAGMYIRH-UHFFFAOYSA-N 348.246 4.680 0 30 EJAC CCCc1cc(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12 90195 OXWYEEDMIUFLHK-UHFFFAOYSA-N 342.778 4.618 0 30 EJAC CC(C)(C)OP(=O)(OC(C)(C)C)c1ccc(Br)cc1 585659253 SEDYQUWBQSLYPD-UHFFFAOYSA-N 349.205 4.898 0 30 EJAC Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2N)cc1C 114390 BJYKUXNBARGUMG-UHFFFAOYSA-N 347.340 4.637 0 30 EJAC CC(C)c1ccc(NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@@H]32)cc1 252428061 PBMKSBCBTDGDDZ-VINWQNLFSA-N 326.509 4.697 0 30 EJAC Cc1ccc(C=CC2=NN(Cc3ccccc3Cl)C(=O)CC2)cc1 2265276349 ZFEZVADMEJNJRQ-UHFFFAOYSA-N 338.838 4.840 0 30 EJAC O=C1CS[C@@H](c2cccnc2)N1c1ccc(Oc2ccccc2)cc1 180258 XINIFEDCIUXAQE-FQEVSTJZSA-N 348.427 4.653 0 30 EJAC Clc1cc(I)c(Cl)c(Cl)c1Cl 59593704 CSBMIAKSTBBXEN-UHFFFAOYSA-N 341.790 4.905 0 30 EJAC O=C(C=Cc1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)cc1 2265279646 MIVCMSICAPTAFE-UHFFFAOYSA-N 341.716 4.891 0 30 EJAC CCc1cccc(CC)c1N(C)C(=O)c1cnccc1C(F)(F)F 77760 MYUVSKVQNOUKGB-UHFFFAOYSA-N 336.357 4.502 0 30 EJAC N#CNC(=O)CCCCCCCCCCCCCCCCC(=O)O 141677406 IPSBBRJHRMAUJU-UHFFFAOYSA-N 338.492 4.910 0 30 EJAC CCOc1ccsc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 82854 LTBMWJPFLZAZFV-UHFFFAOYSA-N 346.330 4.689 0 30 EJAC S=C(Nc1cc(-c2cccs2)n[nH]1)Nc1ccccc1Cl 171128 RSGMWCKGTSWZFG-UHFFFAOYSA-N 334.857 4.601 0 30 EJAC S=C(Nc1ccccc1Cl)Nc1ccccc1-n1cccc1 117727 BBNQSRMAUHJRHO-UHFFFAOYSA-N 327.840 4.940 0 30 EJAC CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1 15924325 MGROXOQFKIDJDU-UHFFFAOYSA-N 339.822 4.987 0 30 EJAC CC[C@H](C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl 33638746 CEAIEBOCMZRRGC-QMMMGPOBSA-N 325.619 4.615 0 30 EJAC Cc1ccc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)cc1F 128402 BDSKNOFAAYKSHF-UHFFFAOYSA-N 327.380 4.696 0 30 EJAC CC(C)(C)C(=O)c1sc2sc(C(=O)C(C)(C)C)c(N)c2c1N 140620 HPWWLMVQIYHLNN-UHFFFAOYSA-N 338.498 4.585 0 30 EJAC Brc1ccc2c(c1)CCc1cc(Br)ccc1-2 173349 CZFAGVNUIFJWGE-UHFFFAOYSA-N 338.042 4.977 0 30 EJAC Cn1c(=O)c(Nc2ccccc2)c(-c2ccccc2)c2ccccc21 39140139 ZJZZFOBUOOIRGH-UHFFFAOYSA-N 326.399 4.949 0 30 EJAC C(=Cc1ccccc1)CSc1nc2nccc(-c3ccccc3)n2n1 2265279046 HNMHPWAJDNILDQ-UHFFFAOYSA-N 344.443 4.597 0 30 EJAC O=C(NCCSCc1ccco1)Nc1cc(Cl)cc(Cl)c1 4364712 YNGWGTOZIMTDTA-UHFFFAOYSA-N 345.251 4.641 0 30 EJAC FC(F)(F)Oc1ccc(/C=C/c2nc(-c3cccs3)no2)cc1 4390587 AUZYEMUIIOYODD-VMPITWQZSA-N 338.310 4.867 0 30 EJAC Cc1cc(C)cc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1 78842 BXVQZGVTJJTEGL-UHFFFAOYSA-N 332.432 4.559 0 30 EJAC CN(C)c1oc(/C=N/c2ccccc2Cl)cc1Br 39127161 FNXCPLTWZSYBRF-LZYBPNLTSA-N 327.609 4.512 0 30 EJAC COc1cc(OCC=C(C)CCC=C(C)C)c2ccc(=O)oc2c1 2265228132 WXUOSNJWDJOHGW-UHFFFAOYSA-N 328.408 4.873 0 30 EJAC COc1ccc(OC)c(CCCCCc2cc(OC)ccc2OC)c1 4321716 XECKJGJFKWALMC-UHFFFAOYSA-N 344.451 4.677 0 30 EJAC CCOC(=O)c1ccc(N[C@@H](C)c2ccc(Br)cc2)cc1 37307781 VETCKICGDSAVOB-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC O=C1O[C@@H](Nc2ccc(C(F)(F)F)cc2Cl)c2ccccc21 110548 QHTKZBNXSTZHRD-CYBMUJFWSA-N 327.689 4.640 0 30 EJAC CCN(CC)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 1843060 IKFQEQVEOQNTRJ-HXUWFJFHSA-N 331.887 4.962 0 30 EJAC in-man CCOC(=O)c1csc(-c2sccc2COc2ccccc2)n1 107638 BGGUVVZEZKVPGM-UHFFFAOYSA-N 345.445 4.627 0 30 EJAC COc1cc(NC(=O)c2ccc(Cl)cc2)cc(C(F)(F)F)c1 142290 ITQFDNCFKJHQSI-UHFFFAOYSA-N 329.705 4.620 0 30 EJAC O=C(O)c1cccc2cccc([S@@](=O)c3cccc4ccccc34)c12 12367587 PESLEHVRMIGFDK-RUZDIDTESA-N 346.407 4.858 0 30 EJAC Cc1cc(C)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1 154760 IRGRKPYVXWKOPX-UHFFFAOYSA-N 346.474 4.880 0 30 EJAC O=C(NCCCSCc1ccc(F)cc1)c1ccc(Cl)cc1 4390650 JYXQPDJJBYMSKG-UHFFFAOYSA-N 337.847 4.532 0 30 EJAC CCOC(=O)c1ccccc1[C@@H](C)Nc1ccc(Br)cc1 1772820877 YDWBVMPDWITUPN-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC COc1cc(OCC=C(C)C)c2ccc(=O)oc2c1CC=C(C)C 15114989 CHXXLEUCXDMIPM-UHFFFAOYSA-N 328.408 4.655 0 30 EJAC biogenic Cc1ccccc1N(C(=O)Nc1ccccc1)C1=NC[C@@H](C)S1 86433 SZUGYPKWIFIKEC-CQSZACIVSA-N 325.437 4.525 0 30 EJAC Cc1nc(-c2ccc(Cl)cc2Cl)sc1C(=O)C=CN(C)C 98025141 WLVAVNMPRNNXSJ-UHFFFAOYSA-N 341.263 4.683 0 30 EJAC O=S(=O)(c1ccccc1)n1cc(-c2ccccc2)c2ccccc21 22001205 IGXNNNXVKQSHAC-UHFFFAOYSA-N 333.412 4.545 0 30 EJAC CCOC(=O)c1ccc(NC(=N)SCc2ccc(Cl)cc2)cc1 4347962 VEVXYPKYXFKGPD-UHFFFAOYSA-N 348.855 4.797 0 30 EJAC COc1ccc(-c2noc(-c3ccccc3)n2)cc1OC1CCCC1 171014 MUQXDZLHLQGUAA-UHFFFAOYSA-N 336.391 4.734 0 30 EJAC CC(=O)Nc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1 155573 NJVRKXAODXLJCQ-UHFFFAOYSA-N 325.412 4.587 0 30 EJAC O=c1c(Cc2ccccc2OCc2ccccc2)coc2ccccc12 134617 MNDLRGBJTWVRDN-UHFFFAOYSA-N 342.394 4.963 0 30 EJAC CCc1ccc2[nH]c(C(=O)NCc3cc(Cl)ccc3Cl)cc2c1 171556 RHEPZFAYAHRRQZ-UHFFFAOYSA-N 347.245 4.967 0 30 EJAC CC(C)CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 172724 LMQPXOPPXVULCP-UHFFFAOYSA-N 344.324 4.667 0 30 EJAC Cc1ccc(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)cc1 3138553 ZCPWPWDWWKRTSN-UHFFFAOYSA-N 340.400 4.555 0 30 EJAC CCc1ccc(C=C2CN(C)CC(=Cc3ccc(CC)cc3)C2O)cc1 2265259429 OLLXKZAKKAXRMF-UHFFFAOYSA-N 347.502 4.585 0 30 EJAC O=C(Nc1ccc([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1)c1ccncc1 2265340034 XHERZGRNNGSAKE-OMOYSXNNSA-N 332.447 4.802 0 30 EJAC O=C(Oc1cc(Cl)cc(Cl)c1)c1cccc(C(F)(F)F)n1 126994 SXLPRAXFKCIXQY-UHFFFAOYSA-N 336.096 4.626 0 30 EJAC CC(C)(C)c1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1 92701 MVTVYHFGARENKA-UHFFFAOYSA-N 347.418 4.819 0 30 EJAC CC(=O)Nc1ccc(Nc2ccc(Nc3ccc(O)cc3)cc2)cc1 33608619 SJRVFAFOOJNKOI-UHFFFAOYSA-N 333.391 4.838 0 30 EJAC C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O)OCCO3 13466952 OCPDFDRDDCQKEV-NTHNXFDUSA-N 348.527 4.523 0 30 EJAC biogenic CCCCN1CCn2c3c(c4cc(Br)ccc42)CCC[C@H]31 33872798 MLIOKFMQMNFVNI-QGZVFWFLSA-N 347.300 4.897 0 30 EJAC CC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(Cl)cc1 83162 KIWOUZPXVHMFBH-SFHVURJKSA-N 338.838 4.971 0 30 EJAC C[C@@H]1CCCCN1CCCOC(=O)Nc1cccc2ccccc12 5735627 ROHRQKMUJHLVRA-MRXNPFEDSA-N 326.440 4.653 0 30 EJAC C[C@H]1CCCCN1CCCOC(=O)c1ccc(-c2ccccc2)cc1 5751916 YHUJWSLDSRQQKZ-SFHVURJKSA-N 337.463 4.775 0 30 EJAC Cc1ccc(C(=O)Sc2ncc(C(F)(F)F)cc2Cl)cc1 122938 PUSVSFICQINHGX-UHFFFAOYSA-N 331.746 4.995 0 30 EJAC FC(F)(F)c1cc(-c2cccs2)nc2cc(-c3ccco3)nn12 165701 OYYWDKCHDRQERF-UHFFFAOYSA-N 335.310 4.737 0 30 EJAC CCOC(=O)[C@@H](c1ccccc1)[C@H](Nc1ccccc1)c1ccccn1 138250 IONRWHILWJCPNA-LEWJYISDSA-N 346.430 4.582 0 30 EJAC COc1ccc(CNc2ccccc2-c2nc3ccccc3[nH]2)cc1 144625 SKMFRYDDUCVSTB-UHFFFAOYSA-N 329.403 4.851 0 30 EJAC CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC(=O)[C@]4(C)[C@H]3CC[C@@]21C 118912685 VRKZRMXFPPHWKJ-LHWNCXSESA-N 332.484 4.530 0 30 EJAC Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cc(Cl)cc(Cl)c1 170334 PGAOLCBUVAGNHE-UHFFFAOYSA-N 341.242 4.668 0 30 EJAC Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc(-c2cc[nH]n2)c1O 80867 GNTDIXSFVUOIDD-UHFFFAOYSA-N 349.217 4.977 0 30 EJAC COc1ccc(Oc2ncccc2NC(=O)c2cccc(C)c2C)cc1 83892 PNVXRXBEFATAQV-UHFFFAOYSA-N 348.402 4.752 0 30 EJAC CC(=NO)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 254697261 PYOMNTQHOYAXHS-UHFFFAOYSA-N 334.750 4.604 0 30 EJAC O=c1cc(OCCCCc2ccccc2)c2cc3ccoc3cc2o1 43277611 FNGFXWXIAKNNRV-UHFFFAOYSA-N 334.371 4.941 0 30 EJAC CNc1ccc(Cl)c(C(=O)NCc2ccc(Cl)cc2Cl)c1 557413520 XJADJZNIUGWOJE-UHFFFAOYSA-N 343.641 4.619 0 30 EJAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2ccccc2n1 152681 KBVJGEURLWSHRH-UHFFFAOYSA-N 347.296 4.777 0 30 EJAC CCOC(=O)c1ccccc1[C@@H](C)Nc1ccccc1Br 1772820861 OZHBRMZEHXBZSQ-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H]1c1cccnc1 141811 FZALOGZYUROWIZ-OAHLLOKOSA-N 336.222 4.757 0 30 EJAC C[C@H]1OC[C@]23CC[C@@H]4[C@@H](CC[C@H]5C[C@@H](N(C)C)CC[C@@]54C)[C@H]2CC[C@H]13 256291428 GLSMSQKWWVUERQ-ZMABONRSSA-N 345.571 4.974 0 30 EJAC O=C(c1ccc(Cl)cc1)n1cc2c(n1)-c1cc(F)ccc1SC2 111257 JVFMLFMRICBMMI-UHFFFAOYSA-N 344.798 4.637 0 30 EJAC Cc1cc(C(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)no1 155757 KMWYIMNUDFLIMJ-UHFFFAOYSA-N 347.827 4.629 0 30 EJAC CC1(C)C[C@@]2(C)C(=C(O)C1=O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 31418139 GASOXWYLNQSLDI-SVYLRGBCSA-N 330.468 4.609 0 30 EJAC CCOC(=O)c1ccc(N[C@@H](C)c2cccc(Br)c2)cc1 37307779 BAVWZKDLBMWLOF-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC Brc1cccc(-c2csc(Nc3cccnc3)n2)c1 108853 OWRODRHIURQRCD-UHFFFAOYSA-N 332.226 4.711 0 30 EJAC CCOC(=O)[C@H](c1ccccc1)[C@H](Nc1ccccc1)c1ccccn1 138255 IONRWHILWJCPNA-NHCUHLMSSA-N 346.430 4.582 0 30 EJAC O=C(c1ccccc1)C1(C(=O)c2ccccc2)C[C@H]1c1ccccc1 1036735 OTUOAKGADZTGFV-FQEVSTJZSA-N 326.395 4.926 0 30 EJAC Cc1cc(C)c(-c2ccn(C(=O)c3cc(-c4ccccc4)oc3C)n2)[nH]1 114658 XSZKXRNUSFGUBI-UHFFFAOYSA-N 345.402 4.752 0 30 EJAC O=C(CCCCCCCCCCN1CCCC1)NCc1ccccc1 38645502 LYAWISOLMKNQKO-UHFFFAOYSA-N 344.543 4.910 0 30 EJAC O=C(ON=C1CCCc2ccccc21)c1ccc(Cl)c(Cl)c1 254494883 QNHWOHNETIBWSW-UHFFFAOYSA-N 334.202 4.891 0 30 EJAC c1ccc2c(-c3csc(-c4ccc5c(c4)OCCO5)n3)coc2c1 105600 SNCDFQCPXXLTQP-UHFFFAOYSA-N 335.384 4.995 0 30 EJAC FC(F)(F)Oc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1 122506 GSPZOMKOGBYJMD-UHFFFAOYSA-N 340.688 4.956 0 30 EJAC O=C1Nc2ccccc2SC1=Cc1ccc(OC(F)(F)F)cc1 2265279754 MBSIQVLUNZYZOL-UHFFFAOYSA-N 337.322 4.671 0 30 EJAC CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1 4343317 OQOYXYMUECKCPW-YSVLISHTSA-N 325.374 4.650 0 30 EJAC CSc1nccc(-c2sc(-c3ccc(Cl)cc3)nc2C)n1 84352 HXORACJRKUGHCT-UHFFFAOYSA-N 333.869 4.951 0 30 EJAC O=C(CC(=O)c1ccc(OCc2ccccc2)cc1)c1ccccc1 100103011 IMICPPMXUFKEQQ-UHFFFAOYSA-N 330.383 4.721 0 30 EJAC CN(C)CCCN1c2cc(Cl)ccc2Sc2c(O)cccc21 2038235 SGVAWVKNKIMXPP-UHFFFAOYSA-N 334.872 4.600 0 30 EJAC Cc1nc(C(F)(F)F)nc(N2CCCCC2)c1Oc1ccccc1 4394675 LQWXGTJFTNNNLC-UHFFFAOYSA-N 337.345 4.586 0 30 EJAC FC(F)(F)c1cc(Cl)c2nc(-c3ccc(Cl)cc3)nn2c1 133174 UWHAXBNAQISAKS-UHFFFAOYSA-N 332.112 4.722 0 30 EJAC CNC(=S)N(Cc1cccs1)Cc1cccc(Cl)c1Cl 1042857 UEEQTMNECWYWRI-UHFFFAOYSA-N 345.320 4.561 0 30 EJAC CCOC(=O)c1ccccc1N[C@H](C)c1ccc(Br)cc1 36891600 MBZPUJLNNKJOGL-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC O=S(=O)(O)c1c2c(c3ccccc3c1-c1cccc3ccccc13)C2 223571213 SAXDVUPUPLWNGF-UHFFFAOYSA-N 346.407 4.811 0 30 EJAC O=C(O)c1c2c(nc3ccccc13)CSc1ccc(Cl)cc1-2 111000 DPZHWLAQUKZJDO-UHFFFAOYSA-N 327.792 4.859 0 30 EJAC Cc1ccc(N2N=C(C3=[N+](C)c4ccccc4C3(C)C)C[C@@H]2C)cc1 38635718 LEWSDMPEMPPATF-INIZCTEOSA-N 332.471 4.656 0 30 EJAC Cc1nn(C(=O)c2cccs2)c(C)c1Cc1c(F)cccc1Cl 139994 JFEUAVGYUNAVNW-UHFFFAOYSA-N 348.830 4.633 0 30 EJAC FC(F)(F)c1cccc2nc(-c3cccc(Br)c3)cn12 39325698 VTVQUDMTTDMDGP-UHFFFAOYSA-N 341.130 4.783 0 30 EJAC Cc1cccc(/N=c2\scc(-c3ccco3)n2-c2ccccc2)n1 100223335 VYKNWGRRALTPAT-VZCXRCSSSA-N 333.416 4.735 0 30 EJAC O=C1C(=NNc2ccccc2Cl)c2ccccc2N1c1ccccc1 254310938 KRPIUUMZVDVZEF-UHFFFAOYSA-N 347.805 4.835 0 30 EJAC Cc1cccc(C(=O)Nc2cc(F)c(Br)cc2F)c1C 74481 CITZQBLLBPMJKE-UHFFFAOYSA-N 340.167 4.596 0 30 EJAC O=C(Cc1ccccc1)O[C@H](c1ccccc1)C(Cl)(Cl)Cl 6096103 XBNCLGQQXMCUGV-OAHLLOKOSA-N 343.637 4.884 0 30 EJAC Cc1nc(-c2ccccn2)nc(SCc2ccccc2)c1Cl 74843 MAVZBFPQRABQFH-UHFFFAOYSA-N 327.840 4.793 0 30 EJAC CC1=C2CC[C@H]3[C@H]4CC[C@@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)Cc2cnoc21 575416632 AAHNYFCTPITCHA-IMSYYPLYSA-N 341.495 4.998 0 30 EJAC in-vitro CC(=NOC(=O)c1ccc(Cl)c(Cl)c1)c1sc(C)nc1C 254287413 CMEXNOSDRYFUHC-UHFFFAOYSA-N 343.235 4.648 0 30 EJAC O=C1Nc2ccc(Cl)cc2SC1=CNc1ccccc1Cl 2265279242 SVNUYJHNNAABGD-UHFFFAOYSA-N 337.231 4.991 0 30 EJAC Cc1cc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc(C)c1F 139114 CDWRIQCEIXNODU-UHFFFAOYSA-N 333.211 4.582 0 30 EJAC CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)no1 154248 ATDJLKUEHBBRRV-UHFFFAOYSA-N 328.199 4.923 0 30 EJAC Cn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(C(F)(F)F)c1 122043 LXKREMJNDBQFNM-UHFFFAOYSA-N 342.386 4.669 0 30 EJAC COc1cccc(C2CCN(C(=O)c3cccc4ccccc34)CC2)c1 83546 HWYQWLDHHREKGT-UHFFFAOYSA-N 345.442 4.868 0 30 EJAC CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2Cl)nc1C 107879 KPJFULMSFUENKO-UHFFFAOYSA-N 349.761 4.967 0 30 EJAC CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Cl)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 5167138 ICTXWOSKTZKFBH-XHOBZQISSA-N 348.914 4.941 0 30 EJAC O=C1SC(=CNc2ccc(Br)cc2)c2ccccc21 2265279501 YEPOLCIQLDYTDX-UHFFFAOYSA-N 332.222 4.747 0 30 EJAC CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 2265351597 NPFHYIGHBBBEHH-LUCGELGGSA-N 344.495 4.696 0 30 EJAC CCOC(=O)c1cnc(-c2ccc(Cl)cc2)nc1-c1ccccc1 140348 BEPUVOWUABWXQD-UHFFFAOYSA-N 338.794 4.641 0 30 EJAC CCOC(=O)c1ccc(N[C@@H](C)c2ccccc2Br)cc1 37307763 BEBCRRHVUIYQFH-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC CCOC(=O)c1sc(COc2ccc(C(C)(C)C)cc2)nc1C 120707 LPACAMROIDJVQQ-UHFFFAOYSA-N 333.453 4.505 0 30 EJAC Clc1cc(Br)cc(Br)c1Br 2386750 PUVQBKPFGQPQNU-UHFFFAOYSA-N 349.247 4.628 0 30 EJAC O=C(OCCN1CCCCCC1)[C@@H](c1cccs1)C1CCCCC1 38611260 NGFWHXSMZXRXOX-LJQANCHMSA-N 349.540 4.831 0 30 EJAC CCOC(=O)c1noc(C)c1-c1csc(-c2ccc(Cl)cc2)n1 122393 JVTGEOJRHWRJGL-UHFFFAOYSA-N 348.811 4.604 0 30 EJAC Cc1cccc(C2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)O2)c1 70859 XFUGWCBMKVOUFP-OQLLNIDSSA-N 332.186 4.646 0 30 EJAC O=C(Nc1cccc(-c2cccs2)c1)c1cccc2nsnc12 12340989 LHACOOMLDLZEJT-UHFFFAOYSA-N 337.429 4.672 0 30 EJAC CC(=O)c1oc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3 159533 JUFZSXFABTXAOS-UHFFFAOYSA-N 344.370 4.638 0 30 EJAC CC(C)(C)c1ccc(N2C(=O)C[C@H](C/C=C/c3ccccc3)C2=O)cc1 100208339 MEGNIGYUTRHKTL-HKMNZKMDSA-N 347.458 4.967 0 30 EJAC CCOC(=O)c1ccccc1[C@H](C)Nc1cccc(Br)c1 1772820858 LLGJMAVVPCJFNL-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1 142071 SRKVEIRNBKLZCE-UHFFFAOYSA-N 348.151 4.942 0 30 EJAC Cc1ccc(CSC2=NCN(C(C)(C)CC(C)(C)C)CN2)cc1 3138707 GADIUJVDEFFMIW-UHFFFAOYSA-N 333.545 4.619 0 30 EJAC COC(=O)[C@@]1(c2ccc(Cc3ccccc3)o2)[C@@H](C=C(C)C)C1(C)C 585138898 PNXSQKYUBBIDCY-AVRDEDQJSA-N 338.447 4.903 0 30 EJAC O=C(c1ccc(OC(F)(F)F)cc1)c1ccccc1C(F)(F)F 33609616 OBAIXSBKXHICFO-UHFFFAOYSA-N 334.215 4.835 0 30 EJAC Cc1cc(N=Cc2ccc(-n3ccnc3)cc2)ccc1Br 254496452 ZVYXDWKHRJEOFF-UHFFFAOYSA-N 340.224 4.694 0 30 EJAC CCOC(=O)c1ccc([C@H](C)Nc2cccc(Br)c2)cc1 1772820832 BTMLQOVZQARUCR-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC Cc1cc(Oc2cc(Cl)cc(Cl)c2)nc(-c2ccccn2)n1 74605 WXGWHMOTAKRYIU-UHFFFAOYSA-N 332.190 4.946 0 30 EJAC O=C1CS[C@H](c2cccnc2)N1c1ccc(C2CCCCC2)cc1 100212 IURNCOWZAUZFQF-HXUWFJFHSA-N 338.476 4.908 0 30 EJAC FC(F)(F)c1cc(N=c2ssnc2Cl)ccc1Cl 254846714 PLNSPIYZVNCDFH-UHFFFAOYSA-N 331.171 4.763 0 30 EJAC O=Cc1cccc(/C=C/c2ccc3ccc(Br)cc3n2)c1 35570394 FWCRMZVZNKJVJV-XBXARRHUSA-N 338.204 4.980 0 30 EJAC O=C1c2ccccc2-c2ncnc3c(NC4CCCCC4)ccc1c23 38647283 LITYGXHOWXYFMR-UHFFFAOYSA-N 329.403 4.586 0 30 EJAC Fc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1 139184 LTKNAMJHFJKCLP-UHFFFAOYSA-N 334.847 4.511 0 30 EJAC COC(=O)c1ccccc1N/C=C1\CCC=C(CCCC(C)(C)O)C1 604936287 OCOZBRVGPQXUFF-BMRADRMJSA-N 343.467 4.821 0 30 EJAC Clc1ccc2sc(Oc3cccc(N4CCOCC4)c3)nc2c1 91374 PVEDGSFGFGWVFQ-UHFFFAOYSA-N 346.839 4.579 0 30 EJAC CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(O)ccc12 90189 WGQGETDQJYTUHH-UHFFFAOYSA-N 346.785 4.834 0 30 EJAC Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1 165311 ULHUSUAWAKJXTF-UHFFFAOYSA-N 346.217 4.740 0 30 EJAC Cc1c(CNC(=S)Nc2ccc(F)cc2)sc2ccccc12 172502 WWAVKKMMRIWOFA-UHFFFAOYSA-N 330.453 4.835 0 30 EJAC FC(F)(F)Oc1ccccc1OCc1ccccc1Br 39325858 QGOPWPDVVNZLJK-UHFFFAOYSA-N 347.130 4.927 0 30 EJAC Cc1ccccc1N(C(=O)Nc1ccccc1)C1=NC[C@H](C)S1 86436 SZUGYPKWIFIKEC-AWEZNQCLSA-N 325.437 4.525 0 30 EJAC O=C(O)CCS[C@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1 4321783 UKQMJMJZZPAHRU-QGZVFWFLSA-N 348.851 4.862 0 30 EJAC CC(C)(C)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 150638 RSNSNNFLPIBEIB-UHFFFAOYSA-N 344.324 4.809 0 30 EJAC O=C(Nc1ccc2sccc2c1)Nc1ccc2nsnc2c1 12340893 PTYBQOTXVCGVBZ-UHFFFAOYSA-N 326.406 4.550 0 30 EJAC ON=C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 254761566 FYOHMKXNOOSMNU-UHFFFAOYSA-N 335.112 4.634 0 30 EJAC CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1 1038909 JZLMMQSLSDGJJE-KCXAZCMYSA-N 327.390 4.896 0 30 EJAC O=C(O)CCS[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1 3126295 MPMVCERSGGGPIQ-KRWDZBQOSA-N 348.851 4.862 0 30 EJAC CCOC(=O)c1ccccc1[C@H](C)Nc1ccccc1Br 1772820862 OZHBRMZEHXBZSQ-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC Cc1c(Cc2c(Cl)cccc2Cl)c(=O)oc2cc(O)ccc12 88721 CYMCQUQRZAYYLI-UHFFFAOYSA-N 335.186 4.705 0 30 EJAC OC1(c2ccccc2)CCN(C2(c3ccccc3)CCCCC2)CC1 6095978 QIFDQIWFDPDODM-UHFFFAOYSA-N 335.491 4.830 0 30 EJAC FC(F)(Br)C(F)(F)Oc1ccc(Cl)cc1Cl 197336550 GONVQQYTZYYLRL-UHFFFAOYSA-N 341.913 4.953 0 30 EJAC CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(C3CC3)cc12 95937858 GBNWAYRZTPPRCQ-UHFFFAOYSA-N 339.366 4.875 0 30 EJAC COC(=O)CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1 3138731 FOSUAKZKQLRKGY-UHFFFAOYSA-N 345.361 4.548 0 30 EJAC Cc1cc(C)cc(NC(=O)NCc2csc(-c3cccs3)n2)c1 4389384 MMXSUQCCAMQIME-UHFFFAOYSA-N 343.477 4.810 0 30 EJAC CCCCOc1ccccc1NC(=O)OC1CCN(CCCC)CC1 5513810 PMRBGFFZVZXLDI-UHFFFAOYSA-N 348.487 4.679 0 30 EJAC CCCCOC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl 5821404 VPXVRVAKKVBOLA-MRVPVSSYSA-N 325.619 4.757 0 30 EJAC C[S@](=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 13466052 PLWHZOUUKPKARO-OAQYLSRUSA-N 343.235 4.682 0 30 EJAC CCCCc1c(C)nc(SCc2c(F)cccc2Cl)[nH]c1=O 13463758 LBQCJWOAYNMZDJ-UHFFFAOYSA-N 340.851 4.506 0 30 EJAC CCC1=C(C(C)C)NC(C(C)C)=C([C@H](C)O)[C@H]1c1ccc(F)cc1O 263583892 DFUMBTGBUROVGN-ORAYPTAESA-N 347.474 4.829 0 30 EJAC CC[C@@H](Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1 34549366 NEKULYKCZPJMMJ-GFCCVEGCSA-N 327.762 4.603 0 30 EJAC in-vitro CN(C)C=C(Sc1ccccc1)C(=O)CSc1ccccc1 6605517 PCBSYWDZNGQTCF-UHFFFAOYSA-N 329.490 4.543 0 30 EJAC COC(=O)c1cccc(COc2ccc(C3SCCS3)cc2)c1 12369667 RQCPWPJZRRSCRI-UHFFFAOYSA-N 346.473 4.531 0 30 EJAC COC(=O)c1ccccc1CNc1ccccc1Oc1ccccc1 44138732 AOTAOVAVAWEHBL-UHFFFAOYSA-N 333.387 4.878 0 30 EJAC FC(F)(F)c1ccc(I)c(Cl)c1Cl 725343508 MEHCHUCAYWDJRW-UHFFFAOYSA-N 340.897 4.617 0 30 EJAC O=C(Oc1ccccc1)c1c(-c2ccccc2)nnc2ccccc12 170768 MXUUAEYSNQATFQ-UHFFFAOYSA-N 326.355 4.516 0 30 EJAC O=C1C[C@@H](c2ccc(OC(F)(F)F)cc2)Sc2ccccc2N1 110166 XXHBVRLQDQVVAH-AWEZNQCLSA-N 339.338 4.761 0 30 EJAC Cc1ccc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1 63598674 MTOCNFXSNMRTRH-UHFFFAOYSA-N 329.443 4.880 0 30 EJAC CC(C)(C)C(=O)C(Cc1c(F)cccc1Cl)C(=O)C(C)(C)C 113077 VFDRBKSQCJFFST-UHFFFAOYSA-N 326.839 4.868 0 30 EJAC CC(C)(CCCCCC(=O)CCCCCC(C)(C)C(=O)O)C(=O)O 28461516 NHVXRVOYVVPVDU-UHFFFAOYSA-N 342.476 4.678 0 30 EJAC O=C(c1ccccc1F)c1cc(Cl)ccc1NCC(F)(F)F 33506861 VGNVFAXJHFXDAT-UHFFFAOYSA-N 331.696 4.684 0 30 EJAC O=C(/C=C/c1ccccc1)Nc1ccc(Oc2ccc(F)cc2)nc1 93379 VSMDAKUBHMZYOK-WUXMJOGZSA-N 334.350 4.665 0 30 EJAC Fc1cccc(Cl)c1CNC(=S)Nc1ccc(Cl)cc1 139034 FDULXLDWNLKVOO-UHFFFAOYSA-N 329.227 4.619 0 30 EJAC O=C(/C=C/c1ccccc1)Nc1cccnc1Oc1ccccc1F 93384 NDIQUDOVPTXAKB-OUKQBFOZSA-N 334.350 4.665 0 30 EJAC Cc1cccc(-c2cc(NC(=O)OC(C)(C)C)c(C(=O)O)s2)c1 953097401 VAFCSWWZTYYSMO-UHFFFAOYSA-N 333.409 4.769 0 30 EJAC FC(F)(F)c1cc(-c2nccs2)nc2cc(-c3ccccc3)nn12 171352 DOZWXDNYDMKNKS-UHFFFAOYSA-N 346.337 4.539 0 30 EJAC C[C@H](N)[C@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 95938116 DURYFMRYDPSPRK-ZBEGNZNMSA-N 338.676 4.776 0 30 EJAC Cc1oc2ccccc2c1CC(=O)Nc1ccc(OC(F)(F)F)cc1 4389009 PARKJNQPOYGMSD-UHFFFAOYSA-N 349.308 4.821 0 30 EJAC COc1cc(Br)c(O)c(C=Nc2ccc(C)c(C)c2)c1 254313972 WEWIABSQOBHPSC-UHFFFAOYSA-N 334.213 4.531 0 30 EJAC O=C(Nc1ccccc1)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1 152806 HSBABDCPWMXWQN-UHFFFAOYSA-N 346.312 4.535 0 30 EJAC CCC(=O)O[C@]1(c2ccccc2)CCN(C/C=C/c2ccccc2)[C@@H]1C 33864863 ZPJXRHIWYVEEJC-VHHYPFNNSA-N 349.474 4.643 0 30 EJAC Cc1cc(-c2oc(=O)n3c2-c2c(C)sc(C)c2CC3)c(C)s1 38861199 YEODLKJPLGPRDR-UHFFFAOYSA-N 331.462 4.688 0 30 EJAC CC(C)CCCCCCCCCCOCCCNCCC(=O)O 38657129 PYPVEPQAMZXSPN-UHFFFAOYSA-N 329.525 4.624 0 30 EJAC O=c1cc(-c2ccccc2)nc(SCc2c(F)cccc2Cl)[nH]1 18028912 ZKPGOXQBDOUPII-UHFFFAOYSA-N 346.814 4.522 0 30 EJAC Cc1ccc(C2=NN=CC2=NNc2cc(Cl)cc(Cl)c2)cc1 254396483 UWSTYGOSISPKLF-UHFFFAOYSA-N 331.206 4.558 0 30 EJAC CC1(C(=O)O)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 888084782 SPZGNNHRPCWDJG-UHFFFAOYSA-N 337.463 4.722 0 30 EJAC O=c1nc(-c2ccccc2)c(Oc2ccccc2)c(-c2ccccc2)[nH]1 32250928 QYVNXRCFSSNQMR-UHFFFAOYSA-N 340.382 4.896 0 30 EJAC CSc1cc(C(F)(F)F)c(C(=O)Nc2c(C)cccc2C)cn1 77755 NVWNMEKMCNBWLA-UHFFFAOYSA-N 340.370 4.691 0 30 EJAC O=C(/C=C/c1ccccc1)Nc1ccc(Oc2ccccc2F)nc1 8626789 OYNPVOMRCKXGMO-ZRDIBKRKSA-N 334.350 4.665 0 30 EJAC CN(C)c1nc2ccc(Br)cc2cc1Cc1ccccc1 504386238 ONEVBCCEBMAQHF-UHFFFAOYSA-N 341.252 4.654 0 30 EJAC CCOC(=O)c1ccc(-n2nc(C(C)(C)C)cc2C(C)(C)C)cc1 112911 VVPSFJGABNYEDM-UHFFFAOYSA-N 328.456 4.644 0 30 EJAC COc1ccccc1NC(=S)NC(c1ccccc1)c1ccccc1 93869 KJBLTBXBCAPZHN-UHFFFAOYSA-N 348.471 4.771 0 30 EJAC Cc1cc(Nc2cc(C(F)(F)F)nc3c(Cl)cccc23)on1 171194 TUTWXZMCLLBXRV-UHFFFAOYSA-N 327.693 4.947 0 30 EJAC CCCCC/C=C\CC/C=C/C=C/C=C/CCCC(O)(O)C(=O)O 585671705 IYMNGPADAQKZPF-PBTWDAJLSA-N 336.472 4.508 0 30 EJAC Cc1c(CN2CCC(N3CCCCC3)CC2)sc2ccccc12 153853 MUIINZBOGQAMTQ-UHFFFAOYSA-N 328.525 4.660 0 30 EJAC Cc1ccc(NC(=O)c2c(C)noc2-c2ccc(Cl)cc2)cc1 120889 OVBSIERUVORTGY-UHFFFAOYSA-N 326.783 4.864 0 30 EJAC Cn1nc(-c2ccccc2)c(C=NO)c1Sc1ccccc1Cl 254565877 FJGLIUQNFBUQNF-UHFFFAOYSA-N 343.839 4.700 0 30 EJAC O=C(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CC1 66209 IMLQQVNHRCYHKI-UHFFFAOYSA-N 337.297 4.726 0 30 EJAC O=C(Nc1ccc(N2CCC(n3cccc3)CC2)cc1)c1ccccc1 170572 XEANRIVWGLWLLZ-UHFFFAOYSA-N 345.446 4.582 0 30 EJAC Cc1n[nH]c(NC(=O)Nc2cccc(Cl)c2)c1-c1ccc(F)cc1 1361043 QOHYQFCSMNWFLP-UHFFFAOYSA-N 344.777 4.822 0 30 EJAC O=C1C[C@@H](c2cccc(Br)c2)Sc2ccccc2N1 84996 RLDSBJDBRGYFHJ-AWEZNQCLSA-N 334.238 4.625 0 30 EJAC COc1cc(NC(=O)Nc2ccc(F)cc2F)cc(C(F)(F)F)c1 142303 SBLWZJDSROWEAZ-UHFFFAOYSA-N 346.255 4.636 0 30 EJAC O=C(OCCN1CCCCCC1)[C@H](c1cccs1)C1CCCCC1 38611261 NGFWHXSMZXRXOX-IBGZPJMESA-N 349.540 4.831 0 30 EJAC CC(C)c1ccc(NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@H]23)cc1 252428059 PBMKSBCBTDGDDZ-LZBKUMLDSA-N 326.509 4.697 0 30 EJAC CCOC(=O)c1cccc(N[C@H](C)c2ccc(Br)cc2)c1 37308160 OJPFYGNFFUWSMQ-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(O)cc1F 199379865 YNYHPPDKOFJEOD-UHFFFAOYSA-N 348.683 4.848 0 30 EJAC CCOC(=O)c1ccccc1N[C@@H](C)c1cccc(Br)c1 37308433 SLPXPIZDZZHNOF-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)c1c(Cl)cccc1Cl)C2 102925028 BRTBKJYYKUTGHA-SVKFGRERSA-N 326.267 4.938 0 30 EJAC C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O)OCCO3 253497929 OCPDFDRDDCQKEV-CAYFNDFTSA-N 348.527 4.523 0 30 EJAC O=C(NCCSCc1ccc(Cl)cc1Cl)c1cccs1 4390663 KNTXWENVFOQICX-UHFFFAOYSA-N 346.304 4.718 0 30 EJAC CCOC(=O)c1cccc(N[C@H](C)c2ccccc2Br)c1 37308142 SAOGKGLJHTXEPW-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC Cc1ccc(Sc2ncccc2NC(=O)c2cccs2)cc1 84094 LPWIYOWEWNOPME-UHFFFAOYSA-N 326.446 4.855 0 30 EJAC Cc1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)C2(Cl)Cl)c(C)c1 4379884 HXJOJPXOPOKLBC-HOTGVXAUSA-N 334.246 4.829 0 30 EJAC CCOc1ccsc1NC(=O)Nc1cccc(C(F)(F)F)c1 82857 JHHMHQAVTZIJKQ-UHFFFAOYSA-N 330.331 4.810 0 30 EJAC O[C@@H](Cn1nc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1 6116674 UNTLCFHGKIUOLZ-QHCPKHFHSA-N 340.426 4.951 0 30 EJAC COc1cc(Cl)c(NC(=O)c2ccc(Cl)cc2)c(Cl)c1 109694 PFSRNFABUKPDFY-UHFFFAOYSA-N 330.598 4.908 0 30 EJAC FC(F)(F)c1cc(-c2ccc3c(c2)CCC3)nc2cc(C3CC3)nn12 171440 SUBMRKNBCRSEKL-UHFFFAOYSA-N 343.352 4.781 0 30 EJAC CCCC[C@H](CC)C(=O)OC[C@@H](C)OC(=O)[C@@H](CC)CCCC 38646404 RYKSMKFLIHUEBL-IKGGRYGDSA-N 328.493 4.894 0 30 EJAC Cc1ccc(NC(=O)[C@H]2[C@H](c3ccccc3)C2(Cl)Cl)c(C)c1 4379885 HXJOJPXOPOKLBC-JKSUJKDBSA-N 334.246 4.829 0 30 EJAC O=[N+]([O-])c1cccc(-n2nnc(-c3ccccc3)c2-c2ccccc2)c1 32205558 LEJYDPYGVOSYIR-UHFFFAOYSA-N 342.358 4.510 0 30 EJAC CSc1nc(-c2ccc(Cl)cc2)nc(N)c1-c1ccccc1 4307165 FHBVEQXRGOFQFA-UHFFFAOYSA-N 327.840 4.768 0 30 EJAC CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN1CCCC1 2000607 ZPRSVXOVKPKZDL-LJQANCHMSA-N 335.491 4.684 0 30 EJAC CC(C)(C)c1ccc(-c2nnnn2-c2ccc(Cl)cc2Cl)cc1 4377469 XHDFZYBVMTXCMF-UHFFFAOYSA-N 347.249 4.934 0 30 EJAC Fc1cc2c(c(CSc3nc4ccccc4s3)c1)OCOC2 140579 RRVVTCHVWYAGJI-UHFFFAOYSA-N 333.409 4.594 0 30 EJAC CC(C)(C)c1ccc(-c2noc(CSc3ccccn3)n2)cc1 75620 WFHLJHXPPLMNFP-UHFFFAOYSA-N 325.437 4.721 0 30 EJAC O=C(CSc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1 155889 YTTVRYWNBSTIOJ-UHFFFAOYSA-N 337.231 4.845 0 30 EJAC C[C@H]1OC[C@]23CC[C@@H]4[C@H](CC[C@H]5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13 5764070 GLSMSQKWWVUERQ-OIFBJWAVSA-N 345.571 4.974 0 30 EJAC CN1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccc(C(F)(F)F)cc1 4377755 YFPVPRBVIUBSAI-SJLPKXTDSA-N 330.353 4.659 0 30 EJAC CC(C)(C)CN(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1 98090334 QIYWQAMAOFCDPE-UHFFFAOYSA-N 327.380 4.733 0 30 EJAC Cc1c(Br)sc2sc(-c3ccn(C)n3)c(C)c12 126359 SDVONOJPGGOZQP-UHFFFAOYSA-N 327.272 4.743 0 30 EJAC CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1c(Cl)cccc1Cl)C2 100399988 BRTBKJYYKUTGHA-GDKCJGSASA-N 326.267 4.938 0 30 EJAC CCOC(=O)c1ccc([C@@H](C)Nc2ccccc2Br)cc1 1772820837 GIPFZSMFQWLOFT-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC Clc1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1 78837 RAXHHYZQHCCDJP-UHFFFAOYSA-N 338.823 4.596 0 30 EJAC Cc1cc(C(=O)Sc2cccc(C(F)(F)F)c2)n(C(C)(C)C)n1 122017 KDIAJSIGLMDRAP-UHFFFAOYSA-N 342.386 4.898 0 30 EJAC FC(F)(F)c1cccc2nc(-c3ccc(Br)cc3)cn12 39325696 ASTKVGUKLTYNOP-UHFFFAOYSA-N 341.130 4.783 0 30 EJAC O=C(C=Cc1ccc(OC(=O)c2cccs2)cc1)c1ccccc1 4118213 JGWUANPEPDUDHO-UHFFFAOYSA-N 334.396 4.863 0 30 EJAC O=C(NCC[C@@H]1CC1(Cl)Cl)Nc1ccc(Cl)cc1Cl 142208 YXUKJPWWNDXVOT-SSDOTTSWSA-N 342.053 4.699 0 30 EJAC Cc1cccc(NC(=O)c2cnc(Cl)cc2C(F)(F)F)c1C 4382942 BFYKOBFNJCDCEG-UHFFFAOYSA-N 328.721 4.623 0 30 EJAC CCOC(=O)c1cccc([C@@H](C)Nc2ccc(Br)cc2)c1 1772820863 QGJWRGQRJNXPIV-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC Cc1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1 135936 GTLYKCTWULBMFA-UHFFFAOYSA-N 325.589 4.630 0 30 EJAC Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2ccccc2)n(C)n1 113628 XLYQYZYWVBUOOX-UHFFFAOYSA-N 337.423 4.538 0 30 EJAC CC(C)c1ccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 69493 BRSDOSAJBBRXQZ-GZTJUZNOSA-N 325.795 4.808 0 30 EJAC C[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCNCC3)c2O1 2265384502 MFEUCCKWSCOOHE-IBGZPJMESA-N 347.817 4.590 0 30 EJAC FC(F)(F)c1cnc2c(c1)[nH]c(=S)n2-c1ccc(Cl)cc1 15924089 KWSYAGJYCKWYCI-UHFFFAOYSA-N 329.734 4.755 0 30 EJAC CN(C)CCCN1c2cc(O)ccc2Sc2ccc(Cl)cc21 43986 UBUDVAYGFVRZCO-UHFFFAOYSA-N 334.872 4.600 0 30 EJAC in-vitro O=C(Nc1ccc(N2CCCCC2)cc1)Nc1ccc(F)cc1F 153857 SEJSZSZMJPVAML-UHFFFAOYSA-N 331.366 4.599 0 30 EJAC O=C1CS[C@@H](c2cccnc2)N1c1ccc(C2CCCCC2)cc1 100208 IURNCOWZAUZFQF-FQEVSTJZSA-N 338.476 4.908 0 30 EJAC O=C(CC=NOCc1c(Cl)cccc1Cl)Nc1ccccc1 254396608 SYRGTPSMZLIWPI-UHFFFAOYSA-N 337.206 4.525 0 30 EJAC Cc1ccc(C(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)cc1C 153700 MQWPJVROAFQUJZ-UHFFFAOYSA-N 349.459 4.525 0 30 EJAC CCCc1c(C(=O)Nc2ccc(F)cc2C)cnn1-c1ccccc1 147308 ZDSITHVXPMNCQS-UHFFFAOYSA-N 337.398 4.525 0 30 EJAC COC(=O)c1ccccc1Sc1nc2ccc(Cl)cc2s1 106988 OKFZHVMBIQFPSV-UHFFFAOYSA-N 335.837 4.888 0 30 EJAC Cc1ccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)C2(Cl)Cl)c(C)c1 4379888 HXJOJPXOPOKLBC-CVEARBPZSA-N 334.246 4.829 0 30 EJAC O=c1c(-c2ccccc2)c(-c2ccccc2)oc2cc(O)cc(O)c12 84913 CACAEUOJNKVOJD-UHFFFAOYSA-N 330.339 4.538 0 30 EJAC c1ccc(OCc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc1 127655 HHGNFOIUENXEGT-UHFFFAOYSA-N 339.416 4.550 0 30 EJAC O=C(Nc1ccc(N2CCCCC2)cc1)c1c(F)cccc1Cl 155345 DHXXGMXXLAXJKU-UHFFFAOYSA-N 332.806 4.722 0 30 EJAC CC(C)(C)c1cc(NC(=O)Nc2ccccc2OC(F)(F)F)no1 154916 RNFGMWUVMUYWDW-UHFFFAOYSA-N 343.305 4.515 0 30 EJAC FC(F)(F)c1cc(N2CCC(n3cccc3)CC2)c2ccccc2n1 20443745 KRSNSEHDNGRKOV-UHFFFAOYSA-N 345.368 4.897 0 30 EJAC CCOC(=O)c1cccc([C@@H](C)Nc2cccc(Br)c2)c1 1772820879 YTKOOJLPULUDME-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC Cc1cc(-c2noc(C(C)(C)C)n2)cc(-c2noc(C(C)(C)C)n2)c1 109805 DVXASGCXIRYBOX-UHFFFAOYSA-N 340.427 4.690 0 30 EJAC COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1OC1CCCC1 12340468 NDKLKNVQHMLSPP-ATVHPVEESA-N 335.403 4.509 0 30 EJAC CCCC[C@H](CC)C(=O)OC[C@@H](C)OC(=O)[C@H](CC)CCCC 209937245 RYKSMKFLIHUEBL-IXDOHACOSA-N 328.493 4.894 0 30 EJAC CCCc1ccc(-c2nc(-c3ccc(C(F)(F)F)cn3)no2)cc1 114129 QJOPFWLVTIQFEW-UHFFFAOYSA-N 333.313 4.770 0 30 EJAC C[C@@H](N)[C@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 95938117 DURYFMRYDPSPRK-BZNIZROVSA-N 338.676 4.776 0 30 EJAC O=C(Nc1ccc(Cl)cc1)Oc1ccccc1N1CCSCC1 100143 RTBOJJOZJCKEFC-UHFFFAOYSA-N 348.855 4.504 0 30 EJAC O=C1O[C@H](Nc2ccc(C(F)(F)F)cc2Cl)c2ccccc21 110544 QHTKZBNXSTZHRD-ZDUSSCGKSA-N 327.689 4.640 0 30 EJAC Cc1onc(-c2ccccc2Cl)c1NC(=O)NCc1cccs1 151009 JZFMEUOAZWYZIW-UHFFFAOYSA-N 347.827 4.687 0 30 EJAC C[C@H]1OC[C@]23CC[C@@H]4[C@@H](CC[C@H]5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13 31597366 GLSMSQKWWVUERQ-SFJYBAFTSA-N 345.571 4.974 0 30 EJAC c1ccc([C@@H]2[C@H]3COc4ccccc4C3=NN2c2ccccc2)cc1 4376024 GFQFTTIQBCTWML-SIKLNZKXSA-N 326.399 4.661 0 30 EJAC CCOC(=O)c1cc(C)ccc1NC(=S)Nc1cccc(Cl)c1 67347 FQGRNNZNDUAMJS-UHFFFAOYSA-N 348.855 4.634 0 30 EJAC Fc1cccc(CON=Cc2cccnc2Sc2ccccc2)c1 3105187 HTAMXKBHHITBHE-UHFFFAOYSA-N 338.407 4.923 0 30 EJAC Clc1ccc(-c2csc([C@H]3COc4ccccc4O3)n2)cc1 168517 UZCPHVULEHHXCP-MRXNPFEDSA-N 329.808 4.976 0 30 EJAC COC(=O)c1ccccc1NC(=S)Sc1ccc(Cl)cc1 75411 BJWBCPHMWSTSBQ-UHFFFAOYSA-N 337.853 4.616 0 30 EJAC C[C@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 34032906 XRYJULCDUUATMC-ZDUSSCGKSA-N 330.391 4.504 0 30 EJAC CCCCOCCOC(=O)CCCOc1ccc(Cl)cc1Cl 2010663 IRLJKGHTPKJLFX-UHFFFAOYSA-N 349.254 4.512 0 30 EJAC IC1=C(c2ccccc2)c2ccccc2CC1 96341950 ZDJFRKKPPVLIGG-UHFFFAOYSA-N 332.184 4.827 0 30 EJAC Oc1nnc(-c2cccs2)cc1Cc1ccc(Cl)c(Cl)c1 78896 HQWJZINUJMPQHB-UHFFFAOYSA-N 337.231 4.808 0 30 EJAC O=C(O)CCS[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1 4321784 UKQMJMJZZPAHRU-KRWDZBQOSA-N 348.851 4.862 0 30 EJAC O=C(NCC1CC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 155708 XIZBCNVDDOYDSQ-UHFFFAOYSA-N 326.179 4.519 0 30 EJAC COc1ccc(OCc2nc(-c3ccc(F)c(F)c3)cs2)cc1 113833 USLOOPUHVUCYFY-UHFFFAOYSA-N 333.359 4.676 0 30 EJAC CC(C)(C)CC(C)(C)NC(=O)c1cccc2c1-c1ccccc1C2=O 163596 RMHAFTGQACWCRN-UHFFFAOYSA-N 335.447 4.843 0 30 EJAC FC(F)(F)c1ccc(Cl)c(NC(=S)NC2CCCCC2)c1 99115 KSAKFUPQKMAALM-UHFFFAOYSA-N 336.810 4.978 0 30 EJAC CC1(C)Cc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2O1 130003 DTLKZFIWRSJGDP-UHFFFAOYSA-N 335.325 4.671 0 30 EJAC O=C(O)CCS[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1 3126296 MPMVCERSGGGPIQ-QGZVFWFLSA-N 348.851 4.862 0 30 EJAC CCOC(=O)c1noc(C)c1-c1csc(-c2cccc(Cl)c2)n1 122396 KVNLOHQQJMJUNA-UHFFFAOYSA-N 348.811 4.604 0 30 EJAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCC(C)(C)C 139692 MAMCRGYRSQFTBU-UHFFFAOYSA-N 341.238 4.733 0 30 EJAC Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc2ccccc2n1 153138 PGUGCMUZZYKGAS-UHFFFAOYSA-N 345.427 4.919 0 30 EJAC Cc1cc(C)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1 171620 PFIFGUVCYRNAOB-UHFFFAOYSA-N 348.324 4.936 0 30 EJAC CON(Cc1ccc(F)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 4290497 MKXUMSNLTJAWAD-UHFFFAOYSA-N 343.185 4.728 0 30 EJAC CCOC(=O)c1ccccc1N[C@@H](C)c1ccc(Br)cc1 36891599 MBZPUJLNNKJOGL-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC CCc1c(Br)sc(Br)c1Br 39291206 CHVCTERZCQTIGH-UHFFFAOYSA-N 348.885 4.598 0 30 EJAC CSc1sc(C(=O)c2ccc(Cl)cc2)c2c1C(=O)CCC2 125481 KKUYPORBHQIZOE-UHFFFAOYSA-N 336.865 4.873 0 30 EJAC O=C(Nc1ccc(F)cc1F)c1cccnc1Sc1cccs1 4344885 XCBPJGXKUSRTTD-UHFFFAOYSA-N 348.399 4.825 0 30 EJAC CCCC[C@H](CC)C(=O)OC[C@H](C)OC(=O)[C@H](CC)CCCC 209937307 RYKSMKFLIHUEBL-YESZJQIVSA-N 328.493 4.894 0 30 EJAC O=C(Nc1ccc(Cl)cc1Cl)c1cnccc1C(F)(F)F 77350 NWAHKFHEVPENAD-UHFFFAOYSA-N 335.112 4.660 0 30 EJAC FC(F)(F)c1ccc(CSc2nccc(-c3cccnc3)n2)cc1 172391 AYSWNBSFCMADOL-UHFFFAOYSA-N 347.365 4.850 0 30 EJAC CCCCCCOc1cccc(NC(=O)OC2CCN(CC)CC2)c1 5512195 HCZDLBZHUUXATM-UHFFFAOYSA-N 348.487 4.679 0 30 EJAC Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1 114336 KUDLBPCCRZZSBI-UHFFFAOYSA-N 334.297 4.627 0 30 EJAC COC(=O)c1ccccc1SC(=O)c1ccc(Cl)c(Cl)c1 171716 KTKZHSLFMWDRES-UHFFFAOYSA-N 341.215 4.713 0 30 EJAC CCCCc1ccc(NC(=O)NCCSCc2ccco2)cc1 4364702 UVGJRHTYZYHCHQ-UHFFFAOYSA-N 332.469 4.677 0 30 EJAC COC(=O)c1cc(Br)cc(SCc2ccccc2)c1 238855460 RXYQVBSVJIZVLI-UHFFFAOYSA-N 337.238 4.528 0 30 EJAC CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1OCc1cccc(Cl)c1 503852980 PNMQHMCDGRXMPK-JKSUJKDBSA-N 339.863 4.693 0 30 EJAC CCOC(=O)c1ccc([C@@H](C)Nc2cccc(Br)c2)cc1 1772820831 BTMLQOVZQARUCR-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC COc1cc2c(c3c1C(=O)C[C@@H](c1ccccc1)O3)C=CC(C)(C)O2 86470 ITOTUSMHIQFNHJ-INIZCTEOSA-N 336.387 4.586 0 30 EJAC biogenic,in-vitro CCOC(=O)c1sc(SC)c2c1C[C@H](c1ccccc1)CC2=O 125648 QQSDCLYLNUEVHU-LBPRGKRZSA-N 346.473 4.559 0 30 EJAC Cc1onc(-c2c(F)cccc2Cl)c1[C@@H](O)c1ccc(F)cc1 140718 TZJWGMXPGXPUIS-KRWDZBQOSA-N 335.737 4.663 0 30 EJAC Clc1ccc(OCc2noc(-c3ccsc3)n2)c(Cl)c1 107671 HPESDYMHRNVLMT-UHFFFAOYSA-N 327.192 4.684 0 30 EJAC O=C(NCc1ccc(-c2ccc(F)cc2F)o1)c1ccc(Cl)cc1 142178 ULKXHEBIUMFCCA-UHFFFAOYSA-N 347.748 4.808 0 30 EJAC CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C2 102931707 BXPOLJAFDWDHFH-JDFRZJQESA-N 325.374 4.650 0 30 EJAC CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CF 5954531 XVMNSRXVKUOGOY-YYFJKRLYSA-N 346.486 4.919 0 30 EJAC CCOC(=O)c1sc(SC)c2c1CCCC21SCCS1 149073 DQWHXSHPHYQJAW-UHFFFAOYSA-N 346.564 4.616 0 30 EJAC CC(C)N(Cc1ccccc1)C(=O)c1ccc(OC(F)(F)F)cc1 1033816 PNCFNJYFYGYAJJ-UHFFFAOYSA-N 337.341 4.636 0 30 EJAC C/C=C/C(/C=C/C)(C(=O)O)C(/C=C/C)(/C=C/C)C(=O)OCC(C)C 142128550 YWUWCPGSXROXQQ-DQVHGGFXSA-N 334.456 4.547 0 30 EJAC C=CCN1C(=O)C(=Nc2cc(Cl)cc(Cl)c2)c2ccccc21 254827122 XSOQXEYPILWLCT-UHFFFAOYSA-N 331.202 4.647 0 30 EJAC CCCC[C@H](CC)CN(C[C@H](CC)CCCC)C(=O)/C=C/C(=O)O 38642958 NKMCVFGPISGASH-DBERZORGSA-N 339.520 4.889 0 30 EJAC Cc1cc(C)cc(CN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)c1 2265279687 UFSFWLWVIPDPQP-UHFFFAOYSA-N 341.407 4.679 0 30 EJAC CCCCc1ccc(NC(=O)NC(=O)c2ccccc2Cl)c(C)c1 3125962 NBIOBPLMDUPDIZ-UHFFFAOYSA-N 344.842 4.953 0 30 EJAC COc1ccc(C(=O)C[C@H](C(=O)c2ccccc2)c2ccccc2)cc1 103818 PILVPZIUEXBKLT-NRFANRHFSA-N 344.410 4.935 0 30 EJAC Cc1oc2ccccc2c1CC(=O)Nc1ccc(C(F)(F)F)cc1 104761 ZAEHFLLUJKSJJN-UHFFFAOYSA-N 333.309 4.941 0 30 EJAC CC(C)(C)CC(C)(C)NC(=O)c1cccnc1Oc1ccccc1 150702 PCYQBAKWCZFBGL-UHFFFAOYSA-N 326.440 4.819 0 30 EJAC CC(C)c1ccc(NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@H]32)cc1 197180822 PBMKSBCBTDGDDZ-GYFISPQKSA-N 326.509 4.697 0 30 EJAC COc1cc(Br)cc(C=Nc2cccc(Cl)c2)c1O 254843530 ZFGDUQUWBSTUBM-UHFFFAOYSA-N 340.604 4.567 0 30 EJAC CC(C)N1C(=O)C(=NNc2ccc(Cl)c(Cl)c2)c2ccccc21 254302352 GFSWIGNYERLCAF-UHFFFAOYSA-N 348.233 4.565 0 30 EJAC Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cn2)cc1Cl 155618 WGDBSXCHRFPVSL-UHFFFAOYSA-N 329.709 4.706 0 30 EJAC CCC(=O)Oc1ccc(NC(=S)Nc2c(C)cc(C)cc2C)cc1 71558 XTHBIHIOKKLDRF-UHFFFAOYSA-N 342.464 4.736 0 30 EJAC CCN(CC)CC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1 2033453 LMTXLDZGQLPWBY-UHFFFAOYSA-N 348.899 4.772 0 30 EJAC Cc1c(C(=O)COC(=O)c2ccccc2Cl)sc2ccccc12 172258 IBDRYVLZMJAMPR-UHFFFAOYSA-N 344.819 4.903 0 30 EJAC Cc1cc(C)c(CSCCNC(=O)Nc2ccccc2)c(C)c1 4390604 KKUWDHFRCZOMNH-UHFFFAOYSA-N 328.481 4.667 0 30 EJAC COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2C(=O)C2CCC2)cc1 33637500 OOXMFCUTPBVMQD-OAQYLSRUSA-N 339.479 4.509 0 30 EJAC CC[C@H](Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1 34549365 NEKULYKCZPJMMJ-LBPRGKRZSA-N 327.762 4.603 0 30 EJAC in-vitro CCC1=C(C(C)C)NC(C(C)C)=C([C@@H](C)O)[C@H]1c1ccc(F)cc1O 100130112 DFUMBTGBUROVGN-BFUOFWGJSA-N 347.474 4.829 0 30 EJAC CC1=C2CC[C@H]3[C@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)Cc2cnoc21 575416636 AAHNYFCTPITCHA-YCEOIJQCSA-N 341.495 4.998 0 30 EJAC in-vitro O=c1oc(-c2cccc(C(F)(F)F)c2)nc2cccc(Cl)c12 167210 LHNREOJHTPAPPR-UHFFFAOYSA-N 325.673 4.527 0 30 EJAC CN1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(C(F)(F)F)cc1 13468634 YFPVPRBVIUBSAI-WMZOPIPTSA-N 330.353 4.659 0 30 EJAC COc1cc(Br)cc(C=Nc2ccccc2Cl)c1O 254508054 ZMLMMJMBSRGDFM-UHFFFAOYSA-N 340.604 4.567 0 30 EJAC Cc1ccc2c(c1)C(=NOC(=O)c1cccc(Cl)c1)CCS2 254757484 SSYUXXMZFDSZSY-UHFFFAOYSA-N 331.824 4.705 0 30 EJAC CC(C)CC(=O)ON=Cc1ccc(Sc2ccc(Cl)cc2)nc1 254792206 YPJJKFFHOQIJLO-UHFFFAOYSA-N 348.855 4.809 0 30 EJAC O=C(Nc1ccncc1)c1cc(-c2ccccc2)oc1C(F)(F)F 119865 YUTJHSOHNKPDDP-UHFFFAOYSA-N 332.281 4.613 0 30 EJAC O=C(CSc1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1F 172896 JVCWJINNUHFQTR-UHFFFAOYSA-N 347.308 4.714 0 30 EJAC Cn1nc(-c2ccccc2)c(C=NO)c1Sc1ccc(Cl)cc1 254736485 LJKODGDDYGBECZ-UHFFFAOYSA-N 343.839 4.700 0 30 EJAC O=C(Nc1cc(F)c(Br)cc1F)c1ccc(Cl)cc1 74480 ODOHWZUZGUDPTI-UHFFFAOYSA-N 346.558 4.633 0 30 EJAC COC(=O)C[C@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1 669371695 QNDYFFKFCBTDQM-INIZCTEOSA-N 346.515 4.731 0 30 EJAC FC(F)(F)c1cccc(OCc2ccc(-c3ncns3)cc2)c1 107905 ZSTGGZZJZMYPPI-UHFFFAOYSA-N 336.338 4.803 0 30 EJAC O=C(NCC[C@H]1CC1(Cl)Cl)Nc1ccc(Cl)cc1Cl 142206 YXUKJPWWNDXVOT-ZETCQYMHSA-N 342.053 4.699 0 30 EJAC CCSc1nnc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)s1 363646 SXCFBZMHTQULEI-LBPRGKRZSA-N 349.525 4.591 0 30 EJAC O=C(Nc1ccc2c(c1)OCCCO2)Nc1csc2ccccc12 159381 CEYPNHHGKWGPAR-UHFFFAOYSA-N 340.404 4.707 0 30 EJAC O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccc(F)c(Cl)c1 81596 PXCQXSIOQJFMMQ-UHFFFAOYSA-N 344.798 4.759 0 30 EJAC Cc1ccc(-c2c(I)c3ccccc3n2C)cc1 21995060 SFTSUJMQXFMWSM-UHFFFAOYSA-N 347.199 4.758 0 30 EJAC CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)[C@@H](C)C[C@]4(C)[C@@H]3CC[C@]12C 96031556 KYSIZRLLLZQVFF-HOAJFVKNSA-N 346.511 4.776 0 30 EJAC in-vitro O=C(Nc1ccc2c(c1)COCO2)c1sc2ccccc2c1Cl 67775 ZDUPAQPBFAIFQL-UHFFFAOYSA-N 345.807 4.674 0 30 EJAC Cc1ccc(CN2CSC(=S)N(Cc3ccc(C)cc3)C2)cc1 20223576 ABCJTGOKZIXSKT-UHFFFAOYSA-N 342.533 4.554 0 30 EJAC O=C(C=C1c2ccccc2C(=O)N1c1ccccc1)c1ccccc1 8643085 HNPPNMLFHDBYPJ-UHFFFAOYSA-N 325.367 4.571 0 30 EJAC CCOC(=O)c1ccc([C@H](C)Nc2ccc(Br)cc2)cc1 1772820842 IGKMQVWRVDSABW-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC Cc1cc(C)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1 96150 WILSAXVGQSMWPO-UHFFFAOYSA-N 345.324 4.518 0 30 EJAC CCOc1cc(N)ccc1N(Cc1ccccc1)Cc1ccccc1 33609430 AGKXGFQHIDJYGP-UHFFFAOYSA-N 332.447 4.874 0 30 EJAC CCc1cccc([C@@H](C)CC)c1NS(=O)(=O)c1ccc(C)cc1 139423 MXUJHFBSUNLXKE-HNNXBMFYSA-N 331.481 4.872 0 30 EJAC O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@H]1c1cccnc1 141814 FZALOGZYUROWIZ-HNNXBMFYSA-N 336.222 4.757 0 30 EJAC COc1ccc(C(C)=O)cc1COc1ccc(Cl)cc1Cl 137769 VHGFKBILBUAVHQ-UHFFFAOYSA-N 325.191 4.784 0 30 EJAC Cc1ccc(NC(=O)[C@H]2[C@@H](c3ccccc3)C2(Cl)Cl)c(C)c1 4379889 HXJOJPXOPOKLBC-HZPDHXFCSA-N 334.246 4.829 0 30 EJAC CCOC(=O)c1cccc(N[C@H](C)c2cccc(Br)c2)c1 37308158 BEDHCEDENUYXAK-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC O=C(Nc1ccc2nsnc2c1)c1ccccc1Oc1ccccc1 12340872 XDGQJXOLAJWQNL-UHFFFAOYSA-N 347.399 4.736 0 30 EJAC O=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2cccnc2)nc1 92730 UCFUIDAZEIFLQV-UHFFFAOYSA-N 340.770 4.566 0 30 EJAC CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC(=O)[C@]4(C)[C@H]3CC[C@]12C 118912686 VRKZRMXFPPHWKJ-HAFCSRAXSA-N 332.484 4.530 0 30 EJAC CCOC(=O)c1ccccc1N[C@@H](C)c1ccccc1Br 36891590 CELAHTSOOCUHCB-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(Oc3ccccc3)n2n1 169866 UZTGYYXTRDWUAK-UHFFFAOYSA-N 335.329 4.838 0 30 EJAC CCCCN(CCCC)CCOc1cc(C)nn1Cc1ccccc1 3641575 DLXRPQHTOHFQQW-UHFFFAOYSA-N 343.515 4.521 0 30 EJAC Cc1cccc(C)c1NC(=O)c1cnc(Cl)cc1C(F)(F)F 4382944 IBLLHZIFWPDZKB-UHFFFAOYSA-N 328.721 4.623 0 30 EJAC O=C(COC(=O)c1ccccc1Nc1ccc(F)cc1)c1ccccc1 72675 XRSXAKFSKZABBH-UHFFFAOYSA-N 349.361 4.609 0 30 EJAC COc1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2Cl)c1 82274 FTTHOQBHSJIODB-UHFFFAOYSA-N 341.194 4.655 0 30 EJAC CC(C)N1C(=O)C(=NNc2cc(Cl)ccc2Cl)c2ccccc21 254517663 MIBRJIMEQOEQSB-UHFFFAOYSA-N 348.233 4.565 0 30 EJAC CC(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 5138021 HQLFTQUBRWAEGR-UHFFFAOYSA-N 330.431 4.852 0 30 EJAC COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1 669371696 QNDYFFKFCBTDQM-MRXNPFEDSA-N 346.515 4.731 0 30 EJAC O=C(CSc1ccccn1)Nc1ccc(C2CCCCC2)cc1 172930 VJPQDMNKWLCJBJ-UHFFFAOYSA-N 326.465 4.860 0 30 EJAC CCC(=O)O[C@@]1(c2ccccc2)CCN(C/C=C/c2ccccc2)[C@@H]1C 33864865 ZPJXRHIWYVEEJC-NVPSQMSFSA-N 349.474 4.643 0 30 EJAC CCCC[Sn](Cl)(CCCC)CC[C@H](C)O 195753412 UDBASFPJVLLNSC-NDNWHDOQSA-M 341.511 4.542 0 30 EJAC C[C@@H]1c2ccsc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 143335 DJHBVHHVSXFAGV-SNVBAGLBSA-N 325.355 4.526 0 30 EJAC C[C@@H]1Cc2c(c(Cl)cc(F)c2-n2nc3c(c2Cl)CCCC3)O1 238790135 HYVBYSCNAJEYBV-MRVPVSSYSA-N 341.213 4.520 0 30 EJAC Cc1cc(C)cc(NC(=O)NCc2c(-c3ccccc3)noc2C)c1 105543 UPYFXFMMTMIQHP-UHFFFAOYSA-N 335.407 4.589 0 30 EJAC CCOP(=O)(CCCCCP(=O)(OCC)OCC)OCC 32232674 PXENFFWRESSVJC-UHFFFAOYSA-N 344.325 4.689 0 30 EJAC O=C(Nc1ccc2[nH]ccc2c1)c1cccnc1Sc1ccccc1 155935 XEDZTOZSBTWYOM-UHFFFAOYSA-N 345.427 4.966 0 30 EJAC Cc1cc2c(NC(=O)Nc3ccc(C(C)(C)C)cc3)cccc2nn1 156477 RGEQGYCLPZRNQP-UHFFFAOYSA-N 334.423 4.880 0 30 EJAC CC[C@@H](C)c1cc(OC)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2 32287820 PKUGPVDZCUYGKK-SNVBAGLBSA-N 342.391 4.856 0 30 EJAC CCOC(=O)c1cccc([C@@H](C)Nc2ccccc2Br)c1 1772820871 SZVCSXVUOHFJHY-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC CCOC(=O)c1cccc(N[C@@H](C)c2ccc(Br)cc2)c1 37308159 OJPFYGNFFUWSMQ-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC C[C@H](N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 95938114 DURYFMRYDPSPRK-MEDUHNTESA-N 338.676 4.776 0 30 EJAC CSc1cccc(N2C(=O)S/C(=C/c3ccc(C)cc3)C2=O)c1 1045737 GWZQRLLCVGTJPU-MHWRWJLKSA-N 341.457 4.958 0 30 EJAC CCOC(=O)c1cccc(N[C@@H](C)c2cccc(Br)c2)c1 37308157 BEDHCEDENUYXAK-LBPRGKRZSA-N 348.240 4.799 0 30 EJAC c1ccc2cc(CN3CCN(c4cccc5[nH]ccc45)CC3)ccc2c1 66325702 BPOFOALTXXGQMG-UHFFFAOYSA-N 341.458 4.643 0 30 EJAC CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1cccc(C(F)(F)F)c1 4343319 OQOYXYMUECKCPW-JLJPHGGASA-N 325.374 4.650 0 30 EJAC Cc1cccc(C(=O)C[C@H](SCC(=O)O)c2ccc(Cl)cc2)c1 4321779 VHOONYHWBRAUKB-KRWDZBQOSA-N 348.851 4.780 0 30 EJAC COC(=O)c1sc(SC)c(-c2ccccc2)c1-n1cccc1 95933065 WYYIEFPBBGALAG-UHFFFAOYSA-N 329.446 4.714 0 30 EJAC CC(C)(C)c1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1 12340903 NONJIDTXDFRDHI-UHFFFAOYSA-N 326.425 4.633 0 30 EJAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1ccc(F)cc1 140685 OHUFQPSFPZYAEV-UHFFFAOYSA-N 333.721 4.813 0 30 EJAC CC(=O)Nc1ccc(NC(=O)c2c(Cl)cccc2Cl)c(C)c1 67898 UKPFLZDFSBHXOL-UHFFFAOYSA-N 337.206 4.513 0 30 EJAC CCOC(=O)c1ccccc1N[C@H](C)c1cccc(Br)c1 37308434 SLPXPIZDZZHNOF-GFCCVEGCSA-N 348.240 4.799 0 30 EJAC Brc1ccc2c(c1)sc1nc(-c3ccccc3)cn12 5286443 HOKRDJRLNVVILQ-UHFFFAOYSA-N 329.222 4.979 0 30 EJAC Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 2265278987 OTBPYQYHGIVDQG-UHFFFAOYSA-N 338.410 4.865 0 30 EJAC Cc1ccc(OC(=O)c2c(-c3ccccc3)nnc3ccccc23)cc1 170769 XJVIWOHXYPQUPB-UHFFFAOYSA-N 340.382 4.824 0 30 EJAC O=C1OC(c2ccccc2)=N/C1=C/c1ccc(-c2cccs2)s1 114638 HCRSHCOIAVZYFL-SDNWHVSQSA-N 337.425 4.821 0 30 EJAC O=C(c1ccccc1)n1nccc1C(c1ccccc1)c1ccccc1 4323428 DPDWPDSLEWOIIS-UHFFFAOYSA-N 338.410 4.752 0 30 EJAC c1ccc(C(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 31555500 BJPNOKIBZZWAQW-UHFFFAOYSA-N 328.459 4.598 0 30 EJAC S=C1CN=C(c2ccccc2Cl)c2cc(Cl)sc2N1 3649849 HAESMHJWMGZEGN-UHFFFAOYSA-N 327.261 4.645 0 30 EJAC Nc1ccc(-c2nnc(Nc3ccccc3C(F)(F)F)s2)cc1 81448 IQXQCTIMZCFJIS-UHFFFAOYSA-N 336.342 4.550 0 30 EJAC COC(=O)c1c(Cl)c(Cl)c(C(=O)SC)c(Cl)c1Cl 31623257 KNDXZFMNQKSIHU-UHFFFAOYSA-N 348.034 4.590 0 30 EJAC CCC(=O)N(c1ccccc1)C1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 33902498 OKGVKWYKMWZDEL-CBQGHPETSA-N 348.490 4.625 0 30 EJAC CCC(=O)N([C@H]1CCc2c(cccc2OC)C1)[C@H](C)c1ccccc1 953007901 QDWYDQPKYXQFQK-APWZRJJASA-N 337.463 4.552 0 30 EJAC C[C@@H](N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 95938115 DURYFMRYDPSPRK-BDJLRTHQSA-N 338.676 4.776 0 30 EJAC CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Cl)cc1Cl 4343333 NIDKWOQSHBYSLA-UDTVLSCZSA-N 326.267 4.938 0 30 EJAC CC(C)(C)OC(=O)N1[C@H](c2ccccc2)C[C@]2(C)NCCCCC[C@H]12 1615672071 WJNPATJNWDVTAH-WFXMLNOXSA-N 344.499 4.659 0 30 EJAC COc1ccccc1C1CCN(Cc2c(C)[nH]c3ccccc23)CC1 153297 LIHDAALNSWSNQF-UHFFFAOYSA-N 334.463 4.865 0 30 EJAC CCN(CCCC(=O)C1CCCCC1)[C@@H](C)Cc1ccc(OC)cc1 4212898 WAVYHSURRZBQKO-SFHVURJKSA-N 345.527 4.878 0 30 EJAC in-man CC(C)(C)c1ccc(Cn2nc(C=Cc3ccccc3)ccc2=O)cc1 2265276510 PQQABOVENGOTSD-UHFFFAOYSA-N 344.458 4.760 0 30 EJAC Cc1ccc(Oc2ncccc2NC(=O)c2ccco2)c2c1CCC2 129550 RPJDSULOBHXADQ-UHFFFAOYSA-N 334.375 4.516 0 30 EJAC Cc1cc(C(=O)CSCC(=O)c2cc(C)sc2C)c(C)s1 96331770 GGKPFZZBWSPWTD-UHFFFAOYSA-N 338.519 4.842 0 30 EJAC