smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(NCc1ccc2c(c1)OCO2)Nc1csc2ccccc12 154199 STIRRCKCRWPDQF-UHFFFAOYSA-N 326.377 3.952 0 30 EHAC CCOC(=O)[C@H](C)c1cc(C)c(C(=O)c2ccc(Cl)cc2)n1C 5857365 GYRBPBBVYDCYPC-GFCCVEGCSA-N 333.815 3.885 0 30 EHAC O=C(O)c1ccccc1OSSOc1ccccc1C(=O)O 34064261 KCCZGARGXZYYFY-UHFFFAOYSA-N 338.362 3.752 0 30 EHAC O=C1C[C@@H](COCc2ccccc2)c2c(-c3cccs3)n[nH]c2N1 67819220 SVFGJNVEXAAGCR-ZDUSSCGKSA-N 339.420 3.781 0 30 EHAC CC(C)(C)[C@H](O)/C(=[C]\c1ccc(Cl)cc1Cl)n1cncn1 223695662 ROQZLFXGFSZCBV-CQSZACIVSA-N 325.219 3.684 0 30 EHAC Cc1oc(-c2ccccc2)cc1C(=O)NCc1ccc2c(c1)OCO2 157689 YDVZXHSCDXFYHU-UHFFFAOYSA-N 335.359 3.914 0 30 EHAC Cc1cc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)no1 140891 SEUFTZADNPPDSS-UHFFFAOYSA-N 335.722 3.991 0 30 EHAC CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C 5167241 ARJWMUSCDIJFLB-GVVDHYSOSA-N 328.452 3.759 0 30 EHAC O=S(=O)(Cc1ccc(Br)cc1F)c1cccs1 168984 BFNSXJLNDMYGIO-UHFFFAOYSA-N 335.219 3.624 0 30 EHAC COC(=O)CSc1nccc(-c2ccc3c(c2)CCC(C)(C)O3)n1 149811 ZSAJNZHAIVHUEX-UHFFFAOYSA-N 344.436 3.512 0 30 EHAC Cc1c(-c2ccnn2S(C)(=O)=O)sc2ccc(Cl)cc12 172349 SIYVMPBOVHMIPR-UHFFFAOYSA-N 326.830 3.534 0 30 EHAC Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 148422 ZQRMZFWVOIQRDI-UHFFFAOYSA-N 342.439 3.974 0 30 EHAC CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1 39325948 IKKHJUNAQMPJBI-INIZCTEOSA-N 348.443 3.560 0 30 EHAC C[C@@H](CN(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 70915548 MFUQQBWVAGQSFP-ZDUSSCGKSA-N 339.391 3.588 0 30 EHAC CCCCNc1ccc(C(=O)OCCN(CC)CC)c(OCC)c1 4217377 PJAVBVIWGYXOMZ-UHFFFAOYSA-N 336.476 3.796 0 30 EHAC Cc1csc(NC(=O)CSc2ccc(Cl)cc2)c1C(N)=O 80407 YCHZNRCOACXJHM-UHFFFAOYSA-N 340.857 3.540 0 30 EHAC Brc1ccc(C=NNc2ncnc3ccccc23)cc1 4536742 RWQHDFJGYKJBEM-UHFFFAOYSA-N 327.185 3.838 0 30 EHAC CC(C)(C)OC(=O)N1Cc2c(cccc2C(F)(F)F)[C@@H](C(=O)O)C1 1535538953 MBBOXUAAZWHHAU-NSHDSACASA-N 345.317 3.624 0 30 EHAC Cc1cc(-c2nc(COc3ccc(Cl)cc3Cl)no2)no1 126737 XWBKRWSMMPIEHX-UHFFFAOYSA-N 326.139 3.919 0 30 EHAC O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1 123012 JCLVIRWHNBYVIN-UHFFFAOYSA-N 335.734 3.728 0 30 EHAC C[C@H](O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351550 FJXWUZSQIICOQY-UZAOIXBOSA-N 336.516 3.502 0 30 EHAC CON=CC(=NNc1ccc(OC)cc1)C(=O)c1ccc(Cl)cc1 254863569 VOUMECKMVDQSAS-UHFFFAOYSA-N 345.786 3.632 0 30 EHAC O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)o1)c1ccccc1 142183 ZNTNJSPNOBWBST-UHFFFAOYSA-N 349.358 3.703 0 30 EHAC CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 38494192 ANJGIFXUFSBZPX-WLCXVKOPSA-N 348.870 3.791 0 30 EHAC Cc1onc(-c2ccccc2)c1NC(=O)N(C)CCc1ccccn1 155192 KVBQZHAFDGTRTP-UHFFFAOYSA-N 336.395 3.751 0 30 EHAC CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 4343330 YZIXMRTYAMXILP-SGIREYDYSA-N 327.877 3.833 0 30 EHAC Cc1ccc(-n2nnnc2/C=C/Nc2ccc(F)c(Cl)c2)cc1 100138157 CPDUKBMTLIWROV-CMDGGOBGSA-N 329.766 3.846 0 30 EHAC Cc1c(C)c(C)c(CNS(=O)(=O)c2ccc(F)cc2)c(C)c1C 144494 ZXWODLIUEOHMJH-UHFFFAOYSA-N 335.444 3.846 0 30 EHAC CSc1nc(N)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 164495 UBGNMZBOJNNFED-UHFFFAOYSA-N 342.268 3.609 0 30 EHAC CCN(CC)CCOc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 33608048 RDTVBXDHEWPPHT-UHFFFAOYSA-N 327.424 3.652 0 30 EHAC C[C@@H](CCc1ccc(COc2ccccc2)cc1)N1CCOCC1 31561898 PNYQWRHHDDMYKX-SFHVURJKSA-N 325.452 3.919 0 30 EHAC FC(F)(F)Oc1ccc(-c2nc(Cl)c3c(n2)CCOC3)cc1 97758393 MIKZVQITXIYCOB-UHFFFAOYSA-N 330.693 3.768 0 30 EHAC O=C(O)COc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 1166 TVQRUKZAWSJVRX-UHFFFAOYSA-N 340.162 3.709 0 30 EHAC in-man C[C@@H](COc1ccccc1)N(C)CCOC(=O)Nc1ccccc1 2020379 KLUAXGSTENYMFR-INIZCTEOSA-N 328.412 3.634 0 30 EHAC C[C@H](CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 106001 KSWFLSGWDPIART-GFCCVEGCSA-N 337.828 3.531 0 30 EHAC C=COCCCCOC(=O)CCCCC(=O)OCCCCOC=C 4979079 BRIBAUTYNMWEHP-UHFFFAOYSA-N 342.432 3.514 0 30 EHAC CC(C)(C)OC(=O)NCCNC(=O)Nc1cccc(Cl)c1Cl 4299419 IOTOICKUHIRXOI-UHFFFAOYSA-N 348.230 3.640 0 30 EHAC CC(C)(C)OC(=O)N1CCN[C@@H](c2cccc(C(F)(F)F)c2)C1 95642312 IWJOMTDAZHNCEF-CYBMUJFWSA-N 330.350 3.587 0 30 EHAC O=C1c2ccccc2C(=O)N1N1[C@H](c2ccccc2)[C@H]1c1ccccc1 4521451 AADFBKFELOITOB-WOJBJXKFSA-N 340.382 3.996 0 30 EHAC Cc1ccc([C@H]2SCC(=O)N2c2ccc(Br)cc2)cn1 1045893 VSQZPQSHOFMKJN-OAHLLOKOSA-N 349.253 3.931 0 30 EHAC Cc1ccc2nc(C(F)(F)F)cc(N3CCC(C(=O)O)CC3)c2c1 171509 FGKADKFNTDBPEL-UHFFFAOYSA-N 338.329 3.863 0 30 EHAC O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1 4364840 MBPGRIVYEDPPTM-UHFFFAOYSA-N 348.449 3.563 0 30 EHAC COc1cc([C@@H]2c3cc(OC)c(O)cc3C(=O)[C@H](C)[C@@H]2C)ccc1O 14726844 PSFZYOUCEGTRJM-ZDCWMAILSA-N 342.391 3.715 0 30 EHAC biogenic CCN(CC)CCOC(=O)[C@@H](Cc1ccco1)Cc1cccs1 38636319 HVEZHHPYLWIAIY-HNNXBMFYSA-N 335.469 3.628 0 30 EHAC CCn1c(C)csc1=Nc1ccc(N2C[C@H](C)O[C@H](C)C2)cc1 334157449 KTLNWZQHGPTYBE-GASCZTMLSA-N 331.485 3.724 0 30 EHAC COc1ccc(C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1 5992368 SIKWFYGKLRLLER-UHFFFAOYSA-N 333.796 3.687 0 30 EHAC CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12 13676138 WOADNNTWYZOWNV-UHFFFAOYSA-N 342.468 3.968 0 30 EHAC in-vitro CCOC(=O)c1ncoc1-c1cc(Cl)cc(Br)c1 233719776 XGHKAESCDIXPRQ-UHFFFAOYSA-N 330.565 3.934 0 30 EHAC CN(C)CCC[C@@]1(O)c2ccccc2OCc2c1oc1ccccc21 38612017 APUUXJMNFYPFOE-OAQYLSRUSA-N 337.419 3.903 0 30 EHAC CC1=C(C)C[C@@H](C(=O)NCc2csc3ccccc23)[C@@H](C(=O)O)C1 69841 VWDPEQJAESBSCA-CVEARBPZSA-N 343.448 3.965 0 30 EHAC Cc1noc(C)c1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 112361 RWJXZNRRUORKIW-UHFFFAOYSA-N 325.246 3.907 0 30 EHAC CCN(CC)C[C@H](C)OC(=O)[C@@H]1CCCC[C@@]1(O)C1CCCCC1 1846351 XPYLKZZOBVLVHB-XKGZKEIXSA-N 339.520 3.762 0 30 EHAC in-man COc1ccc(Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)cc1 90547841 LXGSMTAOXORMQX-UHFFFAOYSA-N 345.376 3.544 0 30 EHAC CC(C)(C)OC(=O)N1C[C@@H]2CCN(Cc3ccccc3)CC[C@H]2C1 80828502 NFCCHLCFZOMAIC-ROUUACIJSA-N 330.472 3.766 0 30 EHAC CC(C)(C)OC(=O)N1CCC([C@H]2CC[C@H](C(F)(F)F)CN2)CC1 382049619 MCKLXFLNVFDODR-QWHCGFSZSA-N 336.398 3.564 0 30 EHAC O[C@H](CCc1ccccc1)CN1CC=C(c2c[nH]c3ncccc23)CC1 273338052 SGWAUABSFCSCHO-LJQANCHMSA-N 347.462 3.646 0 30 EHAC CCCC[C@@H](CC)COC(=O)CCCCC(=O)OCCCOC 33609229 HDPFFQNSADQKPZ-MRXNPFEDSA-N 330.465 3.886 0 30 EHAC O=C(O)C[C@H](NC(=O)C1CC1)c1cccc(Oc2ccccc2)c1 757120797 BPAGKXKOHWQZRE-KRWDZBQOSA-N 325.364 3.521 0 30 EHAC Cc1nc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2o1 172224 PIAZIPKECWRBEP-UHFFFAOYSA-N 340.763 3.730 0 30 EHAC O=C1OC(=O)c2ccccc2C1=NNc1ccc(Cl)cc1Cl 254836058 MTAYQCFCBPYKRH-UHFFFAOYSA-N 335.146 3.507 0 30 EHAC COC(=S)Nc1c(Br)cc(C)cc1Br 172802 IQWGAYQPTAXQNI-UHFFFAOYSA-N 339.052 3.863 0 30 EHAC CC[C@H](Oc1ccc(Cl)cc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C 100043060 WTPAXDRULIZRDJ-ABFRBSLYSA-N 337.847 3.666 0 30 EHAC CN1CCC(c2nn(C(=O)c3ccccc3)c3cc(F)ccc23)CC1 3870 UXBIUHMLYHBPRT-UHFFFAOYSA-N 337.398 3.673 0 30 EHAC Cc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1 30690658 JBHUBOISLBWHAR-UHFFFAOYSA-N 330.432 3.578 0 30 EHAC in-man O=C(NN1CCC(c2noc3ccccc23)CC1)Oc1ccccc1 604970779 KFOIRHADQLRMBJ-UHFFFAOYSA-N 337.379 3.711 0 30 EHAC CC1(C)[C@H]2CC[C@@]13CSN(C(=O)c1ccccc1C(=O)O)[C@@H]3C2 44075863 WQQBUPWCENQXFU-FVMIAERFSA-N 331.437 3.684 0 30 EHAC Cc1cc(-c2ccc(Br)cn2)cnc1Br 238790613 VABYGKRRNBNCRP-UHFFFAOYSA-N 328.007 3.977 0 30 EHAC CCOC(=O)c1cnn2c(C)c(CC=Cc3ccccc3)c(C)nc12 2265270048 FANCKMJGOISFBQ-UHFFFAOYSA-N 335.407 3.779 0 30 EHAC COc1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)cc1OC 148429 ZKDHZJWXDOFGEQ-UHFFFAOYSA-N 331.412 3.833 0 30 EHAC c1ccc2c(c1)C[C@@H]1OC(CC3=N[C@H]4c5ccccc5C[C@H]4O3)=N[C@@H]21 163280 BDHSVQLSNIGJNC-JWWGGVBKSA-N 330.387 3.566 0 30 EHAC C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33903020 SCPADBBISMMJAW-XGIYEJFYSA-N 336.516 3.502 0 30 EHAC CCCCOC(=O)N1CCC(C)(NC(=O)OCc2ccccc2)CC1 95743732 UWCLGPXPKJJCRO-UHFFFAOYSA-N 348.443 3.704 0 30 EHAC C[C@H](NC(=O)[C@H](C)Cc1ccc([C@H](C)C(=O)O)cc1)c1ccccc1 205418374 GWHQDTKBLUGTBE-PMPSAXMXSA-N 339.435 3.931 0 30 EHAC O=C(CSCc1ccco1)Nc1c(F)c(F)c(F)c(F)c1F 2143962 UKIXXDNWAHKDJS-UHFFFAOYSA-N 337.269 3.847 0 30 EHAC O=C(O)[C@@H]1CC[C@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 117967 OIDOYFPJSCJXLV-RNFRBKRXSA-N 342.829 3.574 0 30 EHAC CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@@H](c2ccc(Cl)cc2)C1 140424300 PFUUNKWBKRROEO-ZIAGYGMSSA-N 339.819 3.765 0 30 EHAC Cc1ccc(I)cc1C(=O)c1cccs1 214497601 LMVORHXUBVBPIS-UHFFFAOYSA-N 328.174 3.892 0 30 EHAC COc1cc2c(cc1OC)C(=O)N(Cc1cccc(Cl)c1)CC2 82464 FMDYSUYAFOVRSN-UHFFFAOYSA-N 331.799 3.556 0 30 EHAC CC(C)(C)OC(=O)NC1(C=C(Br)Br)CC1 1774020856 ATMLYRPRBGRZHU-UHFFFAOYSA-N 341.043 3.675 0 30 EHAC O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1ccccc1 2148727 WHZFZQWCRCAVLD-UHFFFAOYSA-N 338.475 3.933 0 30 EHAC CCOC(=O)CCS[C@H](C(=O)OCC)c1cccc(Cl)c1 201152559 MKTDRUHLXDLEGF-AWEZNQCLSA-N 330.833 3.631 0 30 EHAC C/C=C/C(=O)OC[C@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1COC(=O)/C=C/C 256283742 CGPNCWMQLDKAML-SELQUXTDSA-N 332.440 3.523 0 30 EHAC OCCN1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccccc1Cl 13468798 SLPCVHWKYSDFHM-LPHOPBHVSA-N 326.827 3.656 0 30 EHAC CN(C)c1ccc(C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1 6025871 RMCDEBSJZWCSSH-UHFFFAOYSA-N 346.839 3.744 0 30 EHAC COc1cc(NC(=O)c2cccs2)ccc1N1C[C@H](C)O[C@@H](C)C1 36047508 MQRDHXXEKWMIOH-STQMWFEESA-N 346.452 3.623 0 30 EHAC CC(C)(C)OC(=O)Nc1cc2c(cc1Br)OCCO2 83501870 LTWDFSWTMFKGOP-UHFFFAOYSA-N 330.178 3.567 0 30 EHAC O=C(O)[C@@H](c1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1 888084815 YWIZKTHBGOUGKH-IBGZPJMESA-N 327.399 3.906 0 30 EHAC Cc1ccc(NC(=O)c2cc(Br)cc3c2OCC3)cc1 168828 XARUEIDYZKBMMY-UHFFFAOYSA-N 332.197 3.945 0 30 EHAC C=C(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1ccc(C(F)(F)F)cc1 604934888 IPJUQXPNDVJNOS-ZSHCYNCHSA-N 339.357 3.887 0 30 EHAC NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N 154450 CGPIULXVTMMIEP-UHFFFAOYSA-N 346.415 3.706 0 30 EHAC CC(C)(C)OC(=O)N1C[C@H]2c3c(cccc3C(F)(F)F)[C@H](N)[C@H]2C1 2265356058 DGPZDMLNSNZUOV-SUNKGSAMSA-N 342.361 3.669 0 30 EHAC CCN(CC)CCN(C)C(=O)C1c2ccccc2Oc2ccccc21 2162627 LLLMAZNQYCELAP-UHFFFAOYSA-N 338.451 3.724 0 30 EHAC CC(C)(C)OC(=O)N1C[C@H]2c3cc(C(F)(F)F)ccc3[C@@H](N)[C@H]2C1 2265356052 ABNDKBHGTUOIIN-MELADBBJSA-N 342.361 3.669 0 30 EHAC COc1ccc(CC(=O)NCc2cc3ccccc3s2)cc1OC 1025928 BMASDYKZWFBQLM-UHFFFAOYSA-N 341.432 3.777 0 30 EHAC CC(C)(C)OC(=O)N1CCC([C@@H]2CC[C@H](C(F)(F)F)CN2)CC1 382049623 MCKLXFLNVFDODR-STQMWFEESA-N 336.398 3.564 0 30 EHAC CN1CCC[C@@H]([C@@](C)(O)c2cccc(OCc3ccccc3)c2)C1 526059858 YEKLBLNXRJVOCU-CTNGQTDRSA-N 325.452 3.815 0 30 EHAC CC(=O)n1ccc(-c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)n1 125988 PDSCJCMGOJYBJZ-UHFFFAOYSA-N 340.330 3.691 0 30 EHAC O=C(c1ccccc1I)n1ccc2ccccc21 88350 WDSUBEXNDLUMLB-UHFFFAOYSA-N 347.155 3.934 0 30 EHAC CCOC(=O)Cc1csc(NC(=O)Nc2cc(C)cc(C)c2)n1 154968 JWZRSHQIXWZRQX-UHFFFAOYSA-N 333.413 3.510 0 30 EHAC COc1ccc(CCN[C@@H](C)COc2c(C)cccc2C)cc1OC 3790 MXFHZPNMOBHODH-KRWDZBQOSA-N 343.467 3.920 0 30 EHAC in-vitro CSc1ncccc1C(=O)N=[S@](C)(=O)c1ccc(Cl)cc1 13466093 FEKREAUJZDPKOL-OAQYLSRUSA-N 340.857 3.754 0 30 EHAC FC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2ccn[nH]2)c1 142414 MVMSATXAEOPGMH-UHFFFAOYSA-N 340.223 3.959 0 30 EHAC COc1cc([C@@H]2c3cc(OC)c(O)cc3C(=O)[C@H](C)[C@H]2C)ccc1O 14726848 PSFZYOUCEGTRJM-XCJKDKRRSA-N 342.391 3.715 0 30 EHAC biogenic,in-vitro O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1c1ccccc1 32286365 IQGRQQUZSSXOOL-UHFFFAOYSA-N 328.371 3.687 0 30 EHAC CSc1nccc(C(=NO)C(=O)c2ccc(Cl)c(Cl)c2)n1 254393464 WYJGZPFWIMFTRC-UHFFFAOYSA-N 342.207 3.567 0 30 EHAC Clc1ccc(-c2nc(-c3[nH]ncc3Br)no2)cc1 121604 FFWUAHPSQGNYKG-UHFFFAOYSA-N 325.553 3.543 0 30 EHAC Clc1ccc2c(c1)C[C@@H](N1CCNCC1)c1ccccc1S2 33866989 ZYUDAIAKGACNCP-MRXNPFEDSA-N 330.884 3.994 0 30 EHAC O=C1c2ccccc2-c2nc(O)c(Br)c3cccc1c23 38612158 FULFOKOOHYNUNC-UHFFFAOYSA-N 326.149 3.914 0 30 EHAC COc1ccc(OS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1 6500265 DCBQXNNJJSVPJI-UHFFFAOYSA-N 347.417 3.586 0 30 EHAC Clc1nc(-c2cc(Br)cc(Br)c2)no1 307087685 RXLSBLVAKJGHEH-UHFFFAOYSA-N 338.386 3.915 0 30 EHAC CC(=O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C 138860 QNHLITOMGGAMBG-UHFFFAOYSA-N 337.223 3.816 0 30 EHAC COc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1 1847841 SERHNKPMCYWTBI-UHFFFAOYSA-N 345.376 3.544 0 30 EHAC CCCc1nc(SCC(=O)c2ccccc2Cl)[nH]c(=O)c1C 13468432 GKECULSZPOPCEC-UHFFFAOYSA-N 336.844 3.659 0 30 EHAC CC(C)(C)OC(=O)n1cc(-c2ccnc(Cl)n2)c2ccncc21 150329858 XXWQTGNFTAENHX-UHFFFAOYSA-N 330.775 3.930 0 30 EHAC CCN(CC)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 88702 NJWXRIQHFJBABX-UHFFFAOYSA-N 329.274 3.652 0 30 EHAC COc1ccc(C2=NN=CC2=NNc2ccc(C(F)(F)F)cc2)cc1 254763363 IAKGZBIPXPZYRK-UHFFFAOYSA-N 346.312 3.971 0 30 EHAC O=C(NCc1ccc2c(c1)CCO2)Nc1cccc(C(F)(F)F)c1 113596 SOFALQUFZULUNT-UHFFFAOYSA-N 336.313 3.962 0 30 EHAC C[C@H](CCc1ccc(COc2ccccc2)cc1)N1CCOCC1 31561900 PNYQWRHHDDMYKX-GOSISDBHSA-N 325.452 3.919 0 30 EHAC COc1ccc(-c2cc(C(N)=O)nc3sc4cnccc4c23)cc1 138117876 NAQZGMVCADAKFA-UHFFFAOYSA-N 335.388 3.619 0 30 EHAC FC(F)c1cc(Br)ccc1I 238605539 DUKMYJFSDKBNQE-UHFFFAOYSA-N 332.913 3.991 0 30 EHAC CN(C)CCN(Cc1nc2ccc(Cl)cc2[nH]1)c1ccccc1 5957780 VFSSTMGMWLZGCO-UHFFFAOYSA-N 328.847 3.785 0 30 EHAC in-man COc1cc([C@@H]2c3cc(OC)c(O)cc3C(=O)[C@@H](C)[C@@H]2C)ccc1O 257515763 PSFZYOUCEGTRJM-ZHYXMNDGSA-N 342.391 3.715 0 30 EHAC biogenic O=C(c1ccccc1)c1ccc2ccc(OP(=O)(O)O)cc2c1 38636065 PBLBFBJOYDVPQD-UHFFFAOYSA-N 328.260 3.542 0 30 EHAC Cc1ccc([C@H](C(=O)O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 260085429 WGRSGHFDBAZMTQ-INIZCTEOSA-N 333.428 3.810 0 30 EHAC O=C(O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1 138595 HWYGQIJCKVFIJU-UHFFFAOYSA-N 333.269 3.651 0 30 EHAC COc1ccc2cc(/C=C/[N+](=O)[O-])c(Cl)nc2c1Br 32099824 IWBBXIJVMPXPAT-SNAWJCMRSA-N 343.564 3.907 0 30 EHAC CC(C)(C)OC(=O)N1C[C@H]2c3c(cccc3C(F)(F)F)[C@@H](N)[C@H]2C1 2265356059 DGPZDMLNSNZUOV-UHIISALHSA-N 342.361 3.669 0 30 EHAC Cc1csc2c(=O)sc(NC(=O)c3ccc(Cl)cc3)nc12 119614 WJGKXIKYHXCHAL-UHFFFAOYSA-N 336.825 3.932 0 30 EHAC O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)cs1 4693184 XBVYHAJNCKQOET-GHXNOFRVSA-N 334.194 3.855 0 30 EHAC CC(C)(C)OC(=O)N1CCCC[C@]12CCN(Cc1ccccc1)C2=O 79035160 QNLKWGHASDURSC-HXUWFJFHSA-N 344.455 3.579 0 30 EHAC COc1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C 147642 GWZUXEHEAITRAE-UHFFFAOYSA-N 332.310 3.504 0 30 EHAC CC(C)OC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 162082 HEUUPQGDXXMBGI-UHFFFAOYSA-N 329.240 3.662 0 30 EHAC O=C(Nc1ccc(Cl)cc1)Oc1cccc(N2CCOCC2)c1 141143 JTXJHAQNLDFYKP-UHFFFAOYSA-N 332.787 3.788 0 30 EHAC O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl 26401423 DRZFITWJHHNHAD-UHFFFAOYSA-N 328.151 3.775 0 30 EHAC in-vitro CON=C(CNC(=O)c1ccccc1Cl)c1ccc(Cl)cc1 254748661 DJPRXNWXQHJHSF-UHFFFAOYSA-N 337.206 3.774 0 30 EHAC CCO[P@@](=O)(C(NC(=O)OC)=C(Cl)Cl)c1ccccc1 2053433 SQIYRCGSGDRUIV-HXUWFJFHSA-N 338.127 3.587 0 30 EHAC CC(C)(C)OC(=O)N1CCCC[C@@]12CCN(Cc1ccccc1)C2=O 79035154 QNLKWGHASDURSC-FQEVSTJZSA-N 344.455 3.579 0 30 EHAC Cc1ccc(-n2cccc2)c(NC(=S)NC(=O)c2ccccc2)c1 112890 YFYKZPBTQXKNQS-UHFFFAOYSA-N 335.432 3.913 0 30 EHAC O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCc2ccccc2O1 82325 SZODZFAIMDFVAA-HNNXBMFYSA-N 337.297 3.918 0 30 EHAC CCn1c(C)csc1=Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)cc1 334157451 KTLNWZQHGPTYBE-HUUCEWRRSA-N 331.485 3.724 0 30 EHAC CC(C)(C)OC(=O)N1CCC[C@@H](NCc2c(F)cccc2Cl)C1 227022502 HHQSQUNVDRVNRM-GFCCVEGCSA-N 342.842 3.968 0 30 EHAC CN([C@@H]1C[C@H]2C=C[C@H]1C2)S(=O)(=O)c1cc(Cl)sc1Cl 100239629 XOTSIOMGFSNXCM-XHNCKOQMSA-N 338.281 3.640 0 30 EHAC CCOC(=O)N1CCc2c(sc3[nH]c(=S)[nH]c(=S)c23)C1 13658388 LEXVZKDZCWMBLR-UHFFFAOYSA-N 327.456 3.531 0 30 EHAC CCOC(=O)c1cc(Cl)c(NC(=O)C(F)(F)F)c(Cl)c1 166167 YSMIIHWFZPAJTF-UHFFFAOYSA-N 330.089 3.671 0 30 EHAC CN1CCN(C2=Nc3cc(Cl)ccc3Cc3sccc32)CC1 31490523 SKASXEDXLXEXKN-UHFFFAOYSA-N 331.872 3.631 0 30 EHAC in-man O=C(CSc1nc2ccccc2o1)N1CCC(n2cccc2)CC1 170767 IZRHDEOBTSNLNS-UHFFFAOYSA-N 341.436 3.585 0 30 EHAC Cc1ccc(SC(=O)CCn2cc(C(F)(F)F)ccc2=O)cc1 126919 ABWXJXZNQPEOSU-UHFFFAOYSA-N 341.354 3.885 0 30 EHAC COC(=O)c1ccc(-c2cn3cc(Br)ccc3n2)cc1 39325768 QEOCWXBQWJMNPP-UHFFFAOYSA-N 331.169 3.550 0 30 EHAC Cc1ccccc1NC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1 146282 FJAIAYCLWCNERA-UHFFFAOYSA-N 347.459 3.764 0 30 EHAC CCCc1nc(SCC(=O)NCc2ccco2)c2ccccc2n1 1342758 AUBUDVGIPRHBSG-UHFFFAOYSA-N 341.436 3.584 0 30 EHAC c1ccc(CC2(Cc3ccccc3)OC[C@@H]([C@H]3CCCCN3)O2)cc1 2038567 CQBMWKMHGYUARO-RTWAWAEBSA-N 337.463 3.726 0 30 EHAC CCOCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C 96346861 NHXAAAUUIOKQFM-UHFFFAOYSA-N 343.452 3.974 0 30 EHAC S=C(NNc1ncccc1-n1cccc1)Nc1ccc(Cl)cc1 110122 FYFIGNOYXDLUHM-UHFFFAOYSA-N 343.843 3.839 0 30 EHAC CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)C1 2265351619 OMHPLGFNDAFVRP-UPYGWULESA-N 333.516 3.895 0 30 EHAC CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265351594 NOEHXIHMVNEQCJ-GCBPXECTSA-N 331.500 3.815 0 30 EHAC O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccccc1 72816 ATBSVNAMZDJKGK-UHFFFAOYSA-N 344.366 3.957 0 30 EHAC COc1cc([C@H]2OC(=O)c3ccccc3S2)cc(OC)c1OC 98099 OMVXBNMLTNAIPZ-KRWDZBQOSA-N 332.377 3.674 0 30 EHAC CC(C)(C)OC(=O)NCCc1c[nH]c2ccc(Br)cc12 91302154 LBBYTSPEGLJUIK-UHFFFAOYSA-N 339.233 3.998 0 30 EHAC Cc1nn(-c2ccccc2)nc1-c1nnc(-c2ccc(Cl)cc2)o1 91992 WMBAHDJENNAAQK-UHFFFAOYSA-N 337.770 3.946 0 30 EHAC CCOC(=O)[C@@H](C)c1cc(C)c(C(=O)c2ccc(Cl)cc2)n1C 5856687 GYRBPBBVYDCYPC-LBPRGKRZSA-N 333.815 3.885 0 30 EHAC Cc1noc(C)c1-c1nnc(-c2ccc(OC(F)(F)F)cc2)o1 112216 LTESKXTWMPFRBS-UHFFFAOYSA-N 325.246 3.907 0 30 EHAC O=C(CN1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 73818 JXQDGDGUFNMCTL-UHFFFAOYSA-N 340.267 3.759 0 30 EHAC CCOc1cc2c(cc1OCC)[C@H](c1cnc3ccccc3n1)NCC2 38805246 DFUYBJQLDUANLT-OAQYLSRUSA-N 349.434 3.662 0 30 EHAC COc1c(C(C)C)cc(O)c2c1CC[C@H]1[C@]2(C)CCC(=O)[C@@]1(C)CO 33834111 XGRBHDJWRPUKMD-NDXORKPFSA-N 346.467 3.706 0 30 EHAC biogenic CCCC[C@@H](CC)C(=O)O[Sn](C)(C)Cl 196005071 YGRKITFOOIGFQG-GITXNKFESA-L 327.440 3.687 0 30 EHAC COc1ccc2c(c1)CCC1=C2NC(=S)N[C@H]1c1ccc(C)cc1 104962 DNCSHFCZNCMMJD-SFHVURJKSA-N 336.460 3.880 0 30 EHAC COc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1 104314 JKYWMLMIBHORIE-UHFFFAOYSA-N 325.437 3.892 0 30 EHAC CC(C)(C)OC(=O)C(C)(C)ONC(=O)Nc1ccc(Cl)cc1 4383017 LDLWODIRGXLKAD-UHFFFAOYSA-N 328.796 3.513 0 30 EHAC CC1=CC[C@@H]2C(=O)N(c3ccc(Br)c(C)c3)C(=O)[C@@H]2C1 69653 WYZSCVXTSXZUDU-QWHCGFSZSA-N 334.213 3.603 0 30 EHAC Cc1c(C(CSc2ccc(Cl)cc2)=NO)sc2ncnn12 254379079 LUZKASSMXZUVAK-UHFFFAOYSA-N 338.845 3.723 0 30 EHAC O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCc2ccccc2O1 82330 SZODZFAIMDFVAA-OAHLLOKOSA-N 337.297 3.918 0 30 EHAC COC(=O)c1c(C)nn(-c2ccc(F)c(Cl)c2)c1-c1cc(C)on1 122332 LKWBQQMJTWFEQZ-UHFFFAOYSA-N 349.749 3.723 0 30 EHAC O=C(NC(=O)c1ccccc1C(F)(F)F)Nc1ccc(F)cc1 120462 GTQCEPKRIOVTFW-UHFFFAOYSA-N 326.249 3.806 0 30 EHAC CC(C)(C)C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 20230230 NWEFCXBBBNLTMH-UHFFFAOYSA-N 334.463 3.947 0 30 EHAC COc1c(Br)c(C[C@H](C)O)c(OC)c2ccccc12 16697096 ZGZBVRRPMNQEDK-VIFPVBQESA-N 325.202 3.543 0 30 EHAC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)C(=O)O 13540532 IOLANHYQSJTGAC-AHGXXGQGSA-N 346.467 3.580 0 30 EHAC O=c1onc(-c2c(F)cccc2F)n1-c1ccc(C(F)(F)F)cc1 36050879 SQHORXRVRLOPJZ-UHFFFAOYSA-N 342.223 3.790 0 30 EHAC COC(=O)c1ccc2c(c1)CC[C@]1(CCCN(c3ccccc3)C1=O)C2 585164093 DICTVTBESHTTEL-JOCHJYFZSA-N 349.430 3.775 0 30 EHAC Cc1cc(NCC2CC2)n2nc(Nc3cc(Cl)ccc3C)nc2n1 90108 SAKPTCOFSJTGRK-UHFFFAOYSA-N 342.834 3.960 0 30 EHAC CCOC(=O)c1cnc(Nc2ccc(C)cc2)nc1C(F)(F)F 116074 UDQQKIFPZQGLAY-UHFFFAOYSA-N 325.290 3.724 0 30 EHAC C[S@](=O)CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 8648796 UCRPAYJRXYVEPQ-HXUWFJFHSA-N 329.248 3.608 0 30 EHAC CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NCc2c(F)cccc2Cl)C1 119089 GMZWWZZYRIUHQM-NWDGAFQWSA-N 339.794 3.543 0 30 EHAC NN=CC(=NNc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 254506105 JWTQIUBRZVPDAH-UHFFFAOYSA-N 335.194 3.589 0 30 EHAC Fc1ccc(CN2CCCN(C(=S)NC3CCCCC3)CC2)cc1 66332 VXNLRKZKVBIGCV-UHFFFAOYSA-N 349.519 3.541 0 30 EHAC Cc1onc(-c2c(F)cccc2Cl)c1C(=S)N=CN(C)C 254379708 VOBZLWZWFFWSRS-UHFFFAOYSA-N 325.796 3.708 0 30 EHAC C[S@@](=O)(=NC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1 100217854 HMTXJYBMWWBKRZ-QHCPKHFHSA-N 343.326 3.882 0 30 EHAC COc1ccc(-c2nnn(-c3ccc(Cl)cc3Cl)c2N)cc1 105731 YLZARLJSOWWBNL-UHFFFAOYSA-N 335.194 3.832 0 30 EHAC COc1cc(NC(=S)Nc2cccc(C)n2)c(OC)cc1Cl 137491 MRBRRKHIZLPJQD-UHFFFAOYSA-N 337.832 3.870 0 30 EHAC O=C(O)[C@H]1CC[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 117972 OIDOYFPJSCJXLV-BQBZGAKWSA-N 342.829 3.574 0 30 EHAC CC1=C(C)C[C@@H](C(=O)NCc2csc3ccccc23)[C@H](C(=O)O)C1 69833 VWDPEQJAESBSCA-HZPDHXFCSA-N 343.448 3.965 0 30 EHAC CC(C)(C)OC(=O)N1CCC([C@H]2CC[C@@H](C(F)(F)F)CN2)CC1 382049613 MCKLXFLNVFDODR-CHWSQXEVSA-N 336.398 3.564 0 30 EHAC CCn1nc(C)c(Br)c1-c1nc(-c2ccc(C)cc2)no1 114166 DFMJGFACXUQYMN-UHFFFAOYSA-N 347.216 3.999 0 30 EHAC O=C(c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1cccnc1 76975 DRGQXJKUNGFEFQ-UHFFFAOYSA-N 337.810 3.973 0 30 EHAC O=S(=O)(Nc1ccc2nsnc2c1)c1csc2ccccc12 12340916 OXCKWYLFBVMVLA-UHFFFAOYSA-N 347.446 3.707 0 30 EHAC CN1CCN([C@H]2Cc3ccccc3Sc3c(F)cccc32)CC1 22861872 XPIWEYABFZJECI-KRWDZBQOSA-N 328.456 3.822 0 30 EHAC Oc1ccc(CCc2nnc(S)n2-c2ccc(Cl)cc2)cc1 67499 IGDSMAJKVWYPLI-UHFFFAOYSA-N 331.828 3.700 0 30 EHAC CON=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21 254453103 WSFDVVJXFPOMOX-UHFFFAOYSA-N 335.190 3.891 0 30 EHAC C[C@H]1CCc2c(sc3[nH]c(=O)n(-c4cccc(Cl)c4)c(=O)c23)C1 154673 VWUNYBBDOHBLCN-VIFPVBQESA-N 346.839 3.519 0 30 EHAC COc1cc2c(cc1OC)[C@@H](C)N(C(=O)Nc1ccccc1)CC2 152631 YIBCCAIYQMLEMM-CYBMUJFWSA-N 326.396 3.855 0 30 EHAC O=S(=O)(Nc1n[nH]c2cccc(Cl)c12)c1ccc(Cl)cc1 142652 NPSYBDLSGBCIDW-UHFFFAOYSA-N 342.207 3.671 0 30 EHAC NC(=O)c1sc(-c2ccsc2)cc1NC(=O)c1cccs1 2142913 FSMMNDBZKIHYDO-UHFFFAOYSA-N 334.447 3.889 0 30 EHAC CCC[C@]1(C)CO[C@](Cn2cncn2)(c2cc3ccccc3o2)OC1 101108072 ITACZRXGTMPYNT-WGSAOQKQSA-N 341.411 3.731 0 30 EHAC CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCO)cc1 5885267 OLOHNJXENGJYTB-UHFFFAOYSA-N 338.488 3.805 0 30 EHAC biogenic Oc1c/c(=N/c2ccc(Cl)cc2)nc(COc2ccccc2)[nH]1 12369870 UAMYXSQUAJMIRF-UHFFFAOYSA-N 327.771 3.580 0 30 EHAC COC(=O)c1ccc(-c2cn3c(Br)cccc3n2)cc1 39325777 VIVGGTOKLXXUGB-UHFFFAOYSA-N 331.169 3.550 0 30 EHAC CC(C)(O)C(C)(C)OB(O)c1ccc(-c2ccc3ccccc3c2)cc1 604935095 RORSCBHGTRLVGR-UHFFFAOYSA-N 348.251 3.760 0 30 EHAC CCOC(=O)c1cc(Sc2ccccc2)cc(C(=O)OCC)n1 127746 WPYHHAFBYFNZJK-UHFFFAOYSA-N 331.393 3.586 0 30 EHAC Clc1ccc2c(c1)C[C@H](N1CCNCC1)c1ccccc1S2 33866990 ZYUDAIAKGACNCP-INIZCTEOSA-N 330.884 3.994 0 30 EHAC O=c1[nH]nc(Sc2ncccc2C(F)(F)F)n1C1CCCCC1 122192 HWMSWVJTHJLOTQ-UHFFFAOYSA-N 344.362 3.642 0 30 EHAC COC(=O)c1cc(Br)c(C(Cl)(Cl)Cl)cc1O 309216676 LFKXYEONXOEJSP-UHFFFAOYSA-N 348.407 3.768 0 30 EHAC Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c(=O)c2noc(C)c12 123471 WIJBWMHRKMWYAE-UHFFFAOYSA-N 343.692 3.663 0 30 EHAC O=S(=O)(Nc1ccc(Cl)cc1OC(F)(F)F)C(F)(F)F 4390114 MCNZIQBKNOEAAV-UHFFFAOYSA-N 343.632 3.500 0 30 EHAC O=C(O)CC1(CC(=O)Nc2ccccc2-n2cccn2)CCCCC1 129855 VNHXXIPMJRAAOV-UHFFFAOYSA-N 341.411 3.626 0 30 EHAC Cc1ccc(-n2nc(C)c(NC(=O)OCC(F)(F)F)c2C)cc1 71790914 QQBQASXVBJEZEH-UHFFFAOYSA-N 327.306 3.908 0 30 EHAC in-vitro CC(C)C(=O)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@H]1COC(=O)C(C)C 585139033 YJWUPTQDYZNFDR-WJWMFLMHSA-N 336.472 3.683 0 30 EHAC Cc1nc(-c2ccc(NC(=O)CC(C)(C)CC(=O)O)cc2)cs1 146845 DROZXTGSEBNGAM-UHFFFAOYSA-N 332.425 3.948 0 30 EHAC Cc1onc(-c2ccccc2Cl)c1C(=O)NCCc1ccncc1 166137 MYFLZJYLYDLPFF-UHFFFAOYSA-N 341.798 3.671 0 30 EHAC Cc1noc(C)c1NC(=O)NCc1csc(-c2cccs2)n1 1034919 FRNMTGFWQSTGTC-UHFFFAOYSA-N 334.426 3.798 0 30 EHAC CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@H]21 144531797 LCLMXOMQRUJOBB-RCCFBDPRSA-N 330.472 3.812 0 30 EHAC COc1ccc(-c2nnn(-c3cc(Cl)cc(Cl)c3)c2N)cc1 105728 STEJOBQPUBOWEJ-UHFFFAOYSA-N 335.194 3.832 0 30 EHAC Fc1ccc(N2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)cc1 15923356 WRSMRIOWGWHKGT-UHFFFAOYSA-N 336.414 3.538 0 30 EHAC CCOC(=O)c1cc2c(Cl)cc(Cl)cc2nc1C(=O)OCC 32099479 CECRYKISFOHKKT-UHFFFAOYSA-N 342.178 3.895 0 30 EHAC CCc1c(O)c(C(C)=O)c(=O)n(-c2ccccc2)c1-c1ccccc1 87808 BJGVMWXAKAXKGB-UHFFFAOYSA-N 333.387 3.975 0 30 EHAC CCSc1ncccc1C(=O)Oc1cc(C)nn1-c1ccccc1 93117 IKZOVINSAPOTMA-UHFFFAOYSA-N 339.420 3.907 0 30 EHAC CCc1cccc(C)c1N(C(=O)c1ccco1)C1=NCCC(=O)S1 90414 NVHVMUOOENHNKY-UHFFFAOYSA-N 342.420 3.817 0 30 EHAC Cc1ccc(CSc2n[nH]c(=O)n2-c2cccc(Cl)c2)cc1 95704528 VIQUPBDJLFURLE-UHFFFAOYSA-N 331.828 3.815 0 30 EHAC CCOC(=O)C(=Cc1cc2cc(C)ccc2nc1Cl)C(=O)OCC 32099774 VZLFAVAURYYLHV-UHFFFAOYSA-N 347.798 3.706 0 30 EHAC Cc1cc(C)c(C(=O)Nc2cccnc2)c(CC(C)(C)C(=O)O)c1 138637 OKPWSZBPWBDCAY-UHFFFAOYSA-N 326.396 3.604 0 30 EHAC C[C@H](O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265351549 FJXWUZSQIICOQY-UAGCYRGNSA-N 336.516 3.502 0 30 EHAC CC(C)(C)c1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 140498 ZVJLBQPEBJKODY-UHFFFAOYSA-N 330.862 3.895 0 30 EHAC O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC1 307280361 YWVNZDQHPYFHGS-UHFFFAOYSA-N 337.375 3.532 0 30 EHAC Cc1noc(C)c1C(=O)n1cc2c(n1)-c1cc(F)ccc1SC2 111324 ATPDXMXTVGJNBP-UHFFFAOYSA-N 329.356 3.588 0 30 EHAC O=C1CCCC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2147819 UNEXUMWHSWIHMY-UHFFFAOYSA-N 325.208 3.768 0 30 EHAC CN1CCN([C@@H]2Cc3ccccc3Sc3c(F)cccc32)CC1 22861846 XPIWEYABFZJECI-QGZVFWFLSA-N 328.456 3.822 0 30 EHAC CC(=O)Nc1nccc(-c2cc(-c3cccc(C(F)(F)F)c3)no2)n1 124106 CRHDIIYYWSVQIA-UHFFFAOYSA-N 348.284 3.776 0 30 EHAC COc1ccc(CCNC(=S)Nc2c(C)cccc2C)cc1OC 73150 ZDPLVSVLUMKEQJ-UHFFFAOYSA-N 344.480 3.850 0 30 EHAC CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(C(F)(F)F)c2)C(=O)C1 71790576 JAIKJLZAQPHIEO-ZDUSSCGKSA-N 343.345 3.999 0 30 EHAC CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]12C 253694308 BFZHCUBIASXHPK-VBANPHMBSA-N 330.468 3.694 0 30 EHAC CCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)OC(C)(C)C 725712287 TYCIOLORTOJSAI-UHFFFAOYSA-N 327.808 3.640 0 30 EHAC Cc1ccccc1NC(=O)N1CCN(CC=Cc2ccccc2)CC1 2265241345 YEISQUGEDDGVQW-UHFFFAOYSA-N 335.451 3.858 0 30 EHAC Cc1ccc(NC(=O)NC(=O)c2cnccc2C(F)(F)F)c(C)c1 77777 LMRFFPKUKHLYLJ-UHFFFAOYSA-N 337.301 3.679 0 30 EHAC COc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C)cc1 153685 OQPNKWOGRRMQRJ-UHFFFAOYSA-N 325.343 3.581 0 30 EHAC CC1=CC[C@H]2C(=O)N(c3ccc(Br)c(C)c3)C(=O)[C@@H]2C1 100207652 WYZSCVXTSXZUDU-CHWSQXEVSA-N 334.213 3.603 0 30 EHAC Cn1nc(C2CC2)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 126618 ZDEIYHYCYVKWPT-UHFFFAOYSA-N 340.305 3.840 0 30 EHAC O=C1CC(c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccco1 4371631 TZQSNMYGNMGTLI-UHFFFAOYSA-N 337.297 3.731 0 30 EHAC O=C(NCc1ccc(F)cc1F)Nc1cnccc1C(F)(F)F 77381 XVRFBHLDQAAEMF-UHFFFAOYSA-N 331.244 3.700 0 30 EHAC COc1cccc(NC(=O)NCc2c(-c3ccccc3)noc2C)c1 105535 PHSFWKCSUPXFRI-UHFFFAOYSA-N 337.379 3.980 0 30 EHAC CC(C)(C)OC(=O)N1CCN[C@H](c2cccc(C(F)(F)F)c2)C1 95642311 IWJOMTDAZHNCEF-ZDUSSCGKSA-N 330.350 3.587 0 30 EHAC CCCc1ccc(-c2nc(CS(=O)(=O)c3ccsc3)no2)cc1 4390775 NSRXBSYSTZZYPK-UHFFFAOYSA-N 348.449 3.725 0 30 EHAC C[C@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(Cl)s1 143649 SZRZFBKLROYZIZ-QMMMGPOBSA-N 333.887 3.771 0 30 EHAC CCOC(=O)C(=Cc1cc2cccc(C)c2nc1Cl)C(=O)OCC 32099776 OGRBJQUSGGEXAZ-UHFFFAOYSA-N 347.798 3.706 0 30 EHAC CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CO 5167149 QFNCSEWPJSDMED-OFELHODLSA-N 330.468 3.696 0 30 EHAC in-vitro O=C(O)[C@H]1[C@H](c2ccccc2)CCCN1C(=O)OCc1ccccc1 725262396 VRCLCIGJFXSJBZ-ZWKOTPCHSA-N 339.391 3.656 0 30 EHAC CC1(N)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 199618209 AZVIMWWMEVFNOX-UHFFFAOYSA-N 336.435 3.749 0 30 EHAC CC(C)(C)OC(=O)N1CC(=O)C[C@H]1c1ccc(Br)cc1 215116361 IGIAULHYWPPCLF-ZDUSSCGKSA-N 340.217 3.700 0 30 EHAC N=C(NC(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1 20230234 LYBHGKSVIASPID-UHFFFAOYSA-N 327.693 3.509 0 30 EHAC CON=C(C[S@@](=O)c1ccc(OC)cc1)c1ccc(Cl)cc1 254758330 DUYNFYDLMIOUNF-JOCHJYFZSA-N 337.828 3.507 0 30 EHAC CC(C)(C)OC(=O)N1CC[C@H](c2cccc(C(F)(F)F)c2)[C@H](N)C1 32629351 HJWKANOTVADDME-ZIAGYGMSSA-N 344.377 3.757 0 30 EHAC COc1ccc(Sc2ccccc2COC(C)=O)c(C(=O)O)c1 86255 UMQSRIXJBDFJKX-UHFFFAOYSA-N 332.377 3.608 0 30 EHAC CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C(C)C)c(C)s1 33828607 ZBDHWCXIVGLYHF-UHFFFAOYSA-N 343.452 3.622 0 30 EHAC O=C1C=C(c2ccccc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 102785 GEZBYRZNISBGCN-UHFFFAOYSA-N 333.265 3.542 0 30 EHAC C[C@@H]1CCc2c(sc3[nH]c(=O)n(-c4cccc(Cl)c4)c(=O)c23)C1 154675 VWUNYBBDOHBLCN-SECBINFHSA-N 346.839 3.519 0 30 EHAC CCOC(=O)c1cc(-c2csc(COc3ccccc3)n2)on1 123681 NRPBDWXEUOYCBT-UHFFFAOYSA-N 330.365 3.554 0 30 EHAC O=C(c1ccccc1)C1CCN(C(=O)c2c(F)cccc2F)CC1 110156 FYVUYCZFLNTZRN-UHFFFAOYSA-N 329.346 3.700 0 30 EHAC FC(F)(F)c1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 66419 MCRATZRHVDMHFS-UHFFFAOYSA-N 336.361 3.572 0 30 EHAC C[C@@H](CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 105999 KSWFLSGWDPIART-LBPRGKRZSA-N 337.828 3.531 0 30 EHAC C[C@H]1CCc2c(sc3[nH]c(=O)n(-c4ccc(Cl)cc4)c(=O)c23)C1 154677 DJUXUDAICCBNIY-VIFPVBQESA-N 346.839 3.519 0 30 EHAC CCCCC[C@H]1/C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O1 27641024 UTLCNJREJFJDLH-GCWHEDOASA-N 336.472 3.523 0 30 EHAC COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2)c1 138814 LWZYIJWRNUPYFW-UHFFFAOYSA-N 349.452 3.802 0 30 EHAC O=c1oc(-c2ccccc2Cl)nn1-c1ncccc1C(F)(F)F 77997 ULEQLSHQZQRAHM-UHFFFAOYSA-N 341.676 3.560 0 30 EHAC COc1ccc(Cl)cc1NC(=O)Nc1ccc(NC(C)=O)cc1 155588 AZJSAPBMSDQLPW-UHFFFAOYSA-N 333.775 3.951 0 30 EHAC CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2c(F)cccc2Cl)C1 730264841 UVYQWYPMDCRLEG-LLVKDONJSA-N 328.815 3.578 0 30 EHAC Cc1c(C2=NN[C@](O)(C(F)(F)F)C2)sc2ccc(Cl)cc12 171373 QPHBLSKOPBFUSS-GFCCVEGCSA-N 334.750 3.811 0 30 EHAC O=C1C[C@H](SCc2ccc(Cl)cc2)C(=O)N1c1ccccc1 100394445 CWIUWNSEMRYOEK-HNNXBMFYSA-N 331.824 3.905 0 30 EHAC O=C(O)c1c[nH]c2c(-c3ccccc3)c(C(F)(F)F)sc2c1=O 108972 OSOGPOOGYHPMNL-UHFFFAOYSA-N 339.294 3.974 0 30 EHAC COc1cc(/C=C2/Sc3ccccc3NC2=O)cc(OC)c1OC 42784398 XUQPYVJPEUQERA-MHWRWJLKSA-N 343.404 3.798 0 30 EHAC CCn1nc(C)c(Br)c1-c1nc(-c2ccccc2)no1 114275 CKHMGMSMTAQVNU-UHFFFAOYSA-N 333.189 3.691 0 30 EHAC CN1CCC[C@H]([C@](C)(O)c2cccc(OCc3ccccc3)c2)C1 526059860 YEKLBLNXRJVOCU-PZJWPPBQSA-N 325.452 3.815 0 30 EHAC CCOC(=O)c1cc(NC(C)=O)ccc1Oc1cncc(Cl)c1 93248 WZCXFXLXYKDCLE-UHFFFAOYSA-N 334.759 3.662 0 30 EHAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(C(=O)O)c1 151370 GWABUIDFZMRJTA-UHFFFAOYSA-N 340.257 3.927 0 30 EHAC CC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118912536 UQVIXFCYKBWZPJ-VIDVUAGHSA-N 330.468 3.647 0 30 EHAC CCCc1nc(SCC(=O)Nc2cc(C)on2)c2ccccc2n1 1342760 MQSYQADINVVTLN-UHFFFAOYSA-N 342.424 3.610 0 30 EHAC COc1nn2c(Br)csc2c1NC(=O)OC(C)(C)C 149485136 OAQDRHYEFXUOJZ-UHFFFAOYSA-N 348.222 3.514 0 30 EHAC Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(F)cc1F 3171152 PJELXVMDGVUHBW-UHFFFAOYSA-N 328.318 3.858 0 30 EHAC COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2 3870431 GWKIPRVERALPRD-ZDUSSCGKSA-N 340.470 3.531 0 30 EHAC investigational Cc1cn(CCC(=O)Nc2nn(C)c3ccccc23)c2ccccc12 119603 WTIRTVDWBPWHDC-UHFFFAOYSA-N 332.407 3.865 0 30 EHAC Clc1ccc(SCc2csc(N3CCOCC3)n2)cc1 109627 UPDSTVZBTFPJRC-UHFFFAOYSA-N 326.874 3.925 0 30 EHAC O=C(c1ccc(F)cc1F)C1CCN(C(=O)c2cccs2)CC1 111696 LRZIWLMUYDVRLF-UHFFFAOYSA-N 335.375 3.761 0 30 EHAC O=C(NC(=S)Nc1ccccc1Cl)c1ccc(F)cc1F 171827 FEDKTZAFUROMJK-UHFFFAOYSA-N 326.755 3.745 0 30 EHAC CC(C)C(=O)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1COC(=O)C(C)C 585139034 YJWUPTQDYZNFDR-ZCVDQKGDSA-N 336.472 3.683 0 30 EHAC CC(=O)N[C@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@H]2C1 2265351615 OMHPLGFNDAFVRP-BFOQGOHBSA-N 333.516 3.895 0 30 EHAC CC(C)(C)OC(=O)N[C@H]1CCc2cc(Br)ccc2NC1 1535543581 COMLCYYMCXKAQT-LBPRGKRZSA-N 341.249 3.701 0 30 EHAC O=C1O[C@H](COc2ccc(Br)cc2)CN1c1ccccc1 74136 GBEWSOSBUWGIPR-HNNXBMFYSA-N 348.196 3.853 0 30 EHAC COc1cc(I)ccc1NC(=O)OC(C)(C)C 149397440 UEMZDSPHGUAIEF-UHFFFAOYSA-N 349.168 3.647 0 30 EHAC c1ccc(CC2(Cc3ccccc3)OC[C@@H]([C@@H]3CCCCN3)O2)cc1 2038569 CQBMWKMHGYUARO-SFTDATJTSA-N 337.463 3.726 0 30 EHAC CN1CCC[C@H]([C@@](C)(O)c2cccc(OCc3ccccc3)c2)C1 526059859 YEKLBLNXRJVOCU-FPOVZHCZSA-N 325.452 3.815 0 30 EHAC CC(C)(C)OC(=O)NCCCNc1cccc(Br)c1 135259415 BEGXCOZYOILGDR-UHFFFAOYSA-N 329.238 3.776 0 30 EHAC C[n+]1ccc(/C=C2\Sc3ccccc3N2CC(=O)O)c2ccccc21 136793180 IAQWRYLXCXUYTF-UHFFFAOYSA-O 349.435 3.660 0 30 EHAC CCn1c(C)csc1=Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1 334157450 KTLNWZQHGPTYBE-GJZGRUSLSA-N 331.485 3.724 0 30 EHAC Cc1cc(N2C(=O)CS[C@H]2c2cccnc2)ccc1Br 69894 MJGBOJFVBAPFNH-HNNXBMFYSA-N 349.253 3.931 0 30 EHAC COc1ccccc1CC(=O)NCc1csc(-c2cccs2)n1 4389378 HGDLUUABXYNYJN-UHFFFAOYSA-N 344.461 3.739 0 30 EHAC O=c1oc(-c2ccccc2Cl)nn1-c1cc(C(F)(F)F)ccn1 78032 KVZLHDRLKWJVSV-UHFFFAOYSA-N 341.676 3.560 0 30 EHAC CC(=O)N[C@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1 2265351617 OMHPLGFNDAFVRP-FVKMIIMCSA-N 333.516 3.895 0 30 EHAC CCn1nc(C)cc1C(=O)Sc1cccc(Br)c1 121935 ROBJUGYLCFSDHA-UHFFFAOYSA-N 325.231 3.906 0 30 EHAC CC1=CC[C@H](C(=O)O)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 39632462 QVKSDHWLOJFLMX-QWHCGFSZSA-N 328.195 3.989 0 30 EHAC O=C(c1ccccc1)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21 33479665 DQUSUZKQVRQLKS-UZLBHIALSA-N 331.371 3.977 0 30 EHAC Brc1cc(C(Br)Br)ccn1 218992054 ALJYVMOESYZCBI-UHFFFAOYSA-N 329.817 3.633 0 30 EHAC O=C(NN=Cc1cnc(N2CCCCC2)s1)c1ccc(Cl)cc1 254516296 BXAPMVCILZEKLM-UHFFFAOYSA-N 348.859 3.551 0 30 EHAC O=C1CCC(N(Cc2ccccc2)C(=O)C(Cl)(Cl)Cl)CC1 196835495 QMHUBXANQQXZIC-UHFFFAOYSA-N 348.657 3.897 0 30 EHAC CCCCN1C(=O)c2ccccc2Sc2ccccc2S1(=O)=O 4343490 ALBREDDDKSKZIB-UHFFFAOYSA-N 347.461 3.782 0 30 EHAC Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)cc1-c1ccccc1 141036 NWQOQISTGZNBBU-UHFFFAOYSA-N 332.812 3.749 0 30 EHAC CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NC[C@@H]1CO 4214594 OOESZOOEEZGPST-GFCCVEGCSA-N 335.234 3.642 0 30 EHAC in-man Cc1cc(C)c2cc(C(=O)N3CCC(N4CCCCC4)CC3)[nH]c2c1 153735 OSJFRFJHJJCWJI-UHFFFAOYSA-N 339.483 3.875 0 30 EHAC O=c1onc(-c2cnccc2C(F)(F)F)n1-c1ccccc1Cl 78320 KICJKYYSQXLRRO-UHFFFAOYSA-N 341.676 3.560 0 30 EHAC Cc1cc(C)cc(NC(=O)Nc2ccccc2N2CCOCC2)c1 153634 DTMHBHVHLXHWDT-UHFFFAOYSA-N 325.412 3.784 0 30 EHAC COC(=O)c1ccc(-c2cn3cccc(Br)c3n2)cc1 39325761 FFMOLIRVOKLOCG-UHFFFAOYSA-N 331.169 3.550 0 30 EHAC CC(C)(C)OC(=O)N[C@H](CCc1cccc2ccccc12)C(=O)O 95749291 NJBRIISKLYUGBL-MRXNPFEDSA-N 329.396 3.750 0 30 EHAC COc1ccc(CC2CCC3(CC2)NC(=O)c2ccccc2O3)cc1 118297 SDDHENBOIXNMGK-UHFFFAOYSA-N 337.419 3.947 0 30 EHAC COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CC[C@H](C(=O)O)C1 574 ZNHCPKKNDKCPDG-AWEZNQCLSA-N 349.386 3.528 0 30 EHAC in-man O=C(Nc1ccc2c(c1)OCCO2)c1cncc(-c2cccs2)c1 4333076 OAUGMUAHELZNNE-UHFFFAOYSA-N 338.388 3.834 0 30 EHAC COc1ccc(SC[C@@H](O)CNCc2ccc(Cl)cc2)cc1 108747 VADJDVLFKQUAKK-HNNXBMFYSA-N 337.872 3.591 0 30 EHAC CC(=O)N1CCc2cc(NC(=S)NC3CCCCCC3)ccc21 4336004 QUTFZRSBYFUBQI-UHFFFAOYSA-N 331.485 3.605 0 30 EHAC CC1=C(C)C[C@H](C(=O)NCc2csc3ccccc23)[C@@H](C(=O)O)C1 69838 VWDPEQJAESBSCA-HOTGVXAUSA-N 343.448 3.965 0 30 EHAC CC(C)(C)OC(=O)Nc1ccsc1I 95775187 ZBMZUJNUBUFYFB-UHFFFAOYSA-N 325.171 3.700 0 30 EHAC CCC1(COCc2ccc(COCC3(CC)COC3)cc2)COC1 112980421 LMIOYAVXLAOXJI-UHFFFAOYSA-N 334.456 3.573 0 30 EHAC CCOC(=O)OCC[C@@H](C)c1ccc(I)cc1 2001219 UYQNCKPINNKFCP-SNVBAGLBSA-N 348.180 3.958 0 30 EHAC CCCC[C@H](CC)C(=O)O[Sn](C)(C)Cl 196005077 YGRKITFOOIGFQG-HEDVWWMMSA-L 327.440 3.687 0 30 EHAC Cc1onc(-c2ccccc2Cl)c1-c1nnnn1-c1ccccc1 97515 JHPPTRNNIJOELY-UHFFFAOYSA-N 337.770 3.946 0 30 EHAC Cc1c2c(=O)[nH]c3ccc(Cl)cc3c2nn1C(=O)OC(C)(C)C 95616882 PPELQPROYYSAGK-UHFFFAOYSA-N 333.775 3.623 0 30 EHAC O[C@@H](COc1ccc(-c2csnn2)cc1)CSc1ccccc1 108708 MLNBASJRYKRWQY-AWEZNQCLSA-N 344.461 3.737 0 30 EHAC Cc1ccc(-c2csc3ncnc(N4CCC(O)CC4)c23)cc1 118144 LNLYNYDBDSPMDN-UHFFFAOYSA-N 325.437 3.628 0 30 EHAC Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(n2cccc2)CC1 118398 ZNUROBIVTKYMNT-UHFFFAOYSA-N 337.345 3.688 0 30 EHAC CC(=O)N1CCc2cccc(NCc3ccc(C(F)(F)F)nc3)c21 19615527 KONVJSSRAMZADP-UHFFFAOYSA-N 335.329 3.622 0 30 EHAC CN(C)c1oc(/C=N/c2ccc3c(c2)OCO3)cc1Br 137941146 FDZVJGFLDMOOOV-FRKPEAEDSA-N 337.173 3.587 0 30 EHAC O=C(Nc1cccc(-n2cccc2)c1)c1cccc2c1OCCCO2 130088 DMXUVCYELHKPMX-UHFFFAOYSA-N 334.375 3.891 0 30 EHAC COc1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1 1743908 AGOSKLDLMXRQQO-UHFFFAOYSA-N 349.342 3.529 0 30 EHAC CCOC(=O)[C@@H](C)n1c(-c2ccc3c(c2)OCO3)cc2c1CCCC2 222809587 XPKFBRHXYFHTNL-CYBMUJFWSA-N 341.407 3.887 0 30 EHAC O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(F)cc1Cl 119625 FWRHYLUKECMZQH-UHFFFAOYSA-N 334.759 3.701 0 30 EHAC O=C(CSc1nc(C(F)(F)F)n[nH]1)c1ccc2ccccc2c1 115151 AJSXOTCVJCTFFZ-UHFFFAOYSA-N 337.326 3.952 0 30 EHAC Cc1ccccc1NC(=O)COc1ccc2c(c1)OC(C)(C)CC2=O 84897 LBRZAHMGYPSTCZ-UHFFFAOYSA-N 339.391 3.756 0 30 EHAC COc1ccc(C(=NO)c2ncc(C(F)(F)F)cc2Cl)cc1 254832758 LXICDQJULNKEHC-UHFFFAOYSA-N 330.693 3.989 0 30 EHAC CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 5167160 QLULPRPVLIPVFS-HUPPADNKSA-N 332.484 3.727 0 30 EHAC CC(C)(C)OC(=O)N[C@@H](CN)c1ccc(Cl)c(C(F)(F)F)c1 1535972017 HFAWZYCGPJLSJW-NSHDSACASA-N 338.757 3.883 0 30 EHAC C[C@@H]1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 100991 GHQDNHXBVPBMDK-ZCFIWIBFSA-N 325.208 3.624 0 30 EHAC CCCC[C@H](CC)COC(=O)CCCCC(=O)OCCCOC 33609231 HDPFFQNSADQKPZ-INIZCTEOSA-N 330.465 3.886 0 30 EHAC C=CC(=O)NCCCCCCCCCCCCCCS(=O)(=O)O 142147846 WWTCFWQBOOLMOL-UHFFFAOYSA-N 347.521 3.858 0 30 EHAC CC(=O)Oc1cccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)c1 71009 XCXSCKCDDGCZSK-OAVRUSMPSA-N 333.343 3.622 0 30 EHAC biogenic C[C@@H]1c2ccsc2CCN1C(=O)NC(=O)c1ccccc1Cl 143371 XSOORPXIVIOYDY-SNVBAGLBSA-N 334.828 3.871 0 30 EHAC CCNc1nc(SCC(C)=O)nc2sc3c(c12)CC[C@H](C)C3 157447 CJHQWTIGHYJZID-VIFPVBQESA-N 335.498 3.929 0 30 EHAC Cc1noc(-c2ccc(Cl)cc2)c1NC(=O)NN1CCCCC1 120866 QCQYDJNBRSOSRH-UHFFFAOYSA-N 334.807 3.826 0 30 EHAC O=C(NCc1ccc2c(c1)OCO2)c1cccnc1Oc1ccccc1 4324860 VGRYUWWPNTVXIP-UHFFFAOYSA-N 348.358 3.533 0 30 EHAC COc1ccc(CCNc2ccc(C(F)(F)F)cc2N)cc1OC 68282 QIHHVWJSMOCJNJ-UHFFFAOYSA-N 340.345 3.959 0 30 EHAC Cc1nn(-c2ccccc2)c2nc3ccccc3c(N3CCOCC3)c12 81362 DUZSPAXXEUUHQW-UHFFFAOYSA-N 344.418 3.719 0 30 EHAC COc1cc2c(cc1OC)[C@H](C)N(C(=O)Nc1ccccc1)CC2 152629 YIBCCAIYQMLEMM-ZDUSSCGKSA-N 326.396 3.855 0 30 EHAC Cc1cc(C)c(SCC(=O)NCc2ccc3c(c2)OCO3)c(C)c1 152034 AUJZXBQSHDSCPS-UHFFFAOYSA-N 343.448 3.749 0 30 EHAC CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1 3131808 QUTXMQDGPKEIDK-UHFFFAOYSA-N 347.436 3.710 0 30 EHAC COc1c(C)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C 108647081 SRDPSKMTIMHNAY-UHFFFAOYSA-N 346.390 3.989 0 30 EHAC CC(C)c1ccc(-c2nc(CSc3n[nH]c(N)n3)cs2)cc1 6607391 PZPRFKLPNAZSKO-UHFFFAOYSA-N 331.470 3.926 0 30 EHAC in-vitro COC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1Br)O2 22003032 VWHHWLMRPXKRKT-HNNXBMFYSA-N 333.181 3.912 0 30 EHAC Oc1nc2ccccc2nc1NN=Cc1cccc(C(F)(F)F)c1 254458503 RZHVYSUQGDQTST-UHFFFAOYSA-N 332.285 3.800 0 30 EHAC CCOC(=O)[C@@H]1C[C@H]1c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2 953019139 VGAWTMNVOQFXTL-DLBZAZTESA-N 345.439 3.646 0 30 EHAC COc1ccc2c(c1)CCC1=C2NC(=S)N[C@@H]1c1ccc(C)cc1 104965 DNCSHFCZNCMMJD-GOSISDBHSA-N 336.460 3.880 0 30 EHAC COc1ccc(C(=O)N2CCC(c3ccccc3OC)CC2)cc1 83422 VUPRIKMFVQMPLK-UHFFFAOYSA-N 325.408 3.724 0 30 EHAC S=C(NCCCNC1CCCCC1)Nc1ccc(Cl)cc1 3131665 OGVANQSRPQICLP-UHFFFAOYSA-N 325.909 3.939 0 30 EHAC O=C1Nc2ccccc2C1=Cc1ccccc1I 2265241352 IGTKYLFYBCCOAB-UHFFFAOYSA-N 347.155 3.784 0 30 EHAC CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 2218 DMNPCIKBNDKNTO-UHFFFAOYSA-N 334.297 3.737 0 30 EHAC in-man CC(C)(C)OC(=O)N[C@H]1CCN(Cc2c(F)cccc2Cl)C1 730264842 UVYQWYPMDCRLEG-NSHDSACASA-N 328.815 3.578 0 30 EHAC O=S(=O)(Nc1ccc2nsnc2c1)c1ccc2ccccc2c1 12340912 WQSGAMYKWMXTDZ-UHFFFAOYSA-N 341.417 3.645 0 30 EHAC Cc1ccc(-n2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)cc1 160554 GELYFXAYKMEYIN-UHFFFAOYSA-N 334.400 3.716 0 30 EHAC O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1 155420 NHMFOMAFQOAROG-UHFFFAOYSA-N 334.416 3.617 0 30 EHAC CCOP(=O)(OCC)C(CCCN)P(=O)(OCC)OCC 34549940 HNDLSFPAWVPPTH-UHFFFAOYSA-N 345.313 3.584 0 30 EHAC O=C(O)CC1(CC(=O)Nc2ccc3c(c2)OCCCO3)CCCCC1 129747 PTBVGJSQXBTRLJ-UHFFFAOYSA-N 347.411 3.602 0 30 EHAC CCC(CC)(c1ccc(OC(N)=O)cc1)c1ccc(OC(N)=O)cc1 96331847 UUTQCJFYXIJJNY-UHFFFAOYSA-N 342.395 3.708 0 30 EHAC CC(C)(C)OC(=O)N[C@H](CCc1cc(Cl)ccc1Cl)C(=O)O 95642258 FHXAYHHHENQHGB-GFCCVEGCSA-N 348.226 3.904 0 30 EHAC CCCCCCCCCCCC[C@@H](O)C[S@](=O)CCC(=O)O 111897061 YWKGUDHHIUFKAS-ZHRRBRCNSA-N 334.522 3.882 0 30 EHAC Cn1ccnc1Sc1cnc(S)nc1-c1ccc(Cl)cc1 123367 XGPPMFYWKCOWJI-UHFFFAOYSA-N 334.857 3.970 0 30 EHAC O=C(CSCc1c(F)cccc1Cl)NC1Cc2ccccc2C1 171433 XVKJLNDQGLXAMW-UHFFFAOYSA-N 349.858 3.996 0 30 EHAC COC(=O)c1cscc1OC(=O)c1ccc(C(F)(F)F)cc1 125344 LHYCWJHLDYYVSJ-UHFFFAOYSA-N 330.283 3.773 0 30 EHAC Cc1ccc(C(=O)C(C=NN)=NNc2cc(Cl)cc(Cl)c2)cc1 254616441 PLSCUBIDNBPERS-UHFFFAOYSA-N 349.221 3.897 0 30 EHAC Cc1nn(C)c(=O)c2noc(/C=C/c3ccc(Cl)c(Cl)c3)c12 132272 PVQAYSJROCUXLM-GQCTYLIASA-N 336.178 3.707 0 30 EHAC Cn1cc(Cl)c(-c2noc(-c3ccccc3C(F)(F)F)n2)n1 77578 STJQUZDGJQCCSR-UHFFFAOYSA-N 328.681 3.809 0 30 EHAC O=C(O)C[P@](=O)(COCc1ccccc1)OCc1ccccc1 306946396 LHUCTCVALCHCCC-HSZRJFAPSA-N 334.308 3.740 0 30 EHAC CCOC(=O)c1cc(C)n(N(C)c2cc(C(F)(F)F)ccn2)c1C 110258 XBQCSLQPTKBKTQ-UHFFFAOYSA-N 341.333 3.595 0 30 EHAC C[C@H](Cc1ccc([C@@H](C)C(=O)O)cc1)C(=O)N[C@H](C)c1ccccc1 585123341 GWHQDTKBLUGTBE-BZUAXINKSA-N 339.435 3.931 0 30 EHAC Cc1ccc(C=NNC(=O)[C@@H]2Cc3c(ccc4ccccc34)O2)cc1 6190078 BWHCVYXLVQGFNU-FQEVSTJZSA-N 330.387 3.602 0 30 EHAC O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc2nsnc12 12340944 VWIYVXDMRVWHBY-UHFFFAOYSA-N 346.415 3.929 0 30 EHAC CC(C)(C)OC(=O)N1CC[C@H](N)c2cc(Br)ccc21 238112245 DFNQXMOSEUPBIY-NSHDSACASA-N 327.222 3.594 0 30 EHAC CCN(CC)c1cnn(-c2ccc(C(F)(F)F)cc2)c(=O)c1Cl 114648 UWRKOPZPSKXQLM-UHFFFAOYSA-N 345.752 3.751 0 30 EHAC CC(C)(C)OC(=O)n1cc(CO)c2cccc(Br)c21 38305121 LUOSQOMFOAGNCL-UHFFFAOYSA-N 326.190 3.679 0 30 EHAC O=C(/C=C1\OC(=O)c2ccccc21)Oc1cccc(C(F)(F)F)c1 74555 SXXZQIYRLZDOTC-ZROIWOOFSA-N 334.249 3.822 0 30 EHAC C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CO 8603144 ZESRJSPZRDMNHY-TWYNJABESA-N 330.468 3.696 0 30 EHAC CC(C)(C)OC(=O)N1CCC[C@H](CNC(=O)OCc2ccccc2)C1 39325946 IKKHJUNAQMPJBI-MRXNPFEDSA-N 348.443 3.560 0 30 EHAC Cc1cc(N)c(O)cc1/N=N/c1ccc(Cl)c(S(=O)(=O)O)c1 38171739 IISWXNSPKOUXPH-WUKNDPDISA-N 341.776 3.598 0 30 EHAC CCOC(=O)CC(C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1 100483848 CCKCIGSYEVWQPL-UHFFFAOYSA-N 338.403 3.938 0 30 EHAC in-vitro C[C@@H]1c2ccsc2CCN1C(=O)NC(=O)c1ccc(Cl)cc1 143378 WGQINEYXJOMCCW-SNVBAGLBSA-N 334.828 3.871 0 30 EHAC COc1ccc(OC[C@H]2CN=C(Nc3ccc(C)cc3)S2)cc1 152703 INIZUOYVQYPTSN-QGZVFWFLSA-N 328.437 3.966 0 30 EHAC O=C(NC[C@@H]1COc2ccccc2O1)c1cc(Cl)sc1Cl 157821 LKIJTMPSPJSCEC-MRVPVSSYSA-N 344.219 3.625 0 30 EHAC CSc1nn(-c2ccccc2)cc1C(=O)Sc1ccccn1 170672 HWUKVIRMYJGCMT-UHFFFAOYSA-N 327.434 3.922 0 30 EHAC CN(C)c1cc(-c2ccc(Br)cc2)oc(=O)c1Cl 142387 VAJHKGKQGPAOTB-UHFFFAOYSA-N 328.593 3.789 0 30 EHAC CCN(CC)CCN(C(=O)c1cc(C)on1)c1c(C)cccc1C 33893628 GQCLMRCNOOVJGD-UHFFFAOYSA-N 329.444 3.588 0 30 EHAC O=C(Nc1ccccc1)c1csc([C@H]2COc3ccccc3O2)n1 168628 NYEPCARHAXEBDJ-MRXNPFEDSA-N 338.388 3.908 0 30 EHAC CC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C 6036525 WPOZMXNNOJHTDY-UTKZUKDTSA-N 325.452 3.885 0 30 EHAC COc1ccc(C=C2NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 2265276945 ZMVRRPONISZCSL-UHFFFAOYSA-N 344.823 3.611 0 30 EHAC COC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c(O)c1C 953034347 ZBIYEYNPCDZWNC-UHFFFAOYSA-N 349.427 3.602 0 30 EHAC C#CCOc1cc(-n2nc3c(c2C)C[C@@H](C#N)CC3)c(F)cc1Cl 141778491 LZCNVYSEMUZGEQ-LBPRGKRZSA-N 343.789 3.614 0 30 EHAC COc1cc(C(F)(F)F)c(C(=O)NCc2ccc(Cl)cc2)cn1 77715 YRBDCFHRCCCXLI-UHFFFAOYSA-N 344.720 3.692 0 30 EHAC CC1=C(C)C[C@H](C(=O)NCc2c(F)cccc2Cl)[C@@H](C(=O)O)C1 119097 GMZWWZZYRIUHQM-RYUDHWBXSA-N 339.794 3.543 0 30 EHAC CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CCC(=O)O 112938 UUBZROKNETVXIK-UHFFFAOYSA-N 330.167 3.669 0 30 EHAC in-vitro O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4 1619649 YMGOOHXUOWZQOE-UHFFFAOYSA-N 348.310 3.635 0 30 EHAC biogenic,in-vitro CCN(CC)CCn1c(C)[n+](CC)c2cc(Cl)c(Cl)cc21 5140349 HLUADCYYOUOJRX-UHFFFAOYSA-N 329.295 3.906 0 30 EHAC O=C(Nc1ccc(F)cc1F)Nc1ccccc1C(=O)NCC1CC1 151288 FXXPWJGJRMGFFR-UHFFFAOYSA-N 345.349 3.749 0 30 EHAC C[C@H](N(C(=O)c1ccc(O)cc1)c1ccc(O)cc1)C(F)(F)F 33902546 UJKSJSQTSDKXPD-JTQLQIEISA-N 325.286 3.695 0 30 EHAC FC(F)(F)c1ccc(-c2nnc3ccc(N4CCCCC4)nn23)cc1 78783 FJZNRGMMIYTGCG-UHFFFAOYSA-N 347.344 3.800 0 30 EHAC Cn1c(N2C(=O)c3cccc4cccc(c34)C2=O)nc2ccccc21 134117 HHSMBQZANVKVCS-UHFFFAOYSA-N 327.343 3.527 0 30 EHAC CC1(C)CCc2cc(CN3CCN(c4ccccn4)CC3)ccc2O1 4325156 NSKUGSOHXNHRAT-UHFFFAOYSA-N 337.467 3.507 0 30 EHAC Cc1nn(-c2ccc(F)cc2F)c(OCc2ccccc2)c1C=O 536555959 WAFAHPMHWIYVAK-UHFFFAOYSA-N 328.318 3.850 0 30 EHAC COc1ccc(CCNC(=O)c2cc3ccccc3s2)cc1OC 146152 XQLJHKLLLLQZDV-UHFFFAOYSA-N 341.432 3.891 0 30 EHAC CC(=O)c1ccc(Cl)c(-n2c(=S)[nH]c3ccccc3c2=O)c1 98838 XKSIBISQGQVTPJ-UHFFFAOYSA-N 330.796 3.904 0 30 EHAC Cc1cc(NC(=O)NCc2ccc3c(c2)OCO3)c(C(F)(F)F)o1 148076 UPDHEDDMLANEMN-UHFFFAOYSA-N 342.273 3.657 0 30 EHAC c1ccc(CC2(Cc3ccccc3)OC[C@H]([C@@H]3CCCCN3)O2)cc1 2038570 CQBMWKMHGYUARO-LEWJYISDSA-N 337.463 3.726 0 30 EHAC CCOC(=O)c1c(SC)nc2c(C(F)(F)F)cccc2c1O 13466479 HYKHMSOQDYMNMM-UHFFFAOYSA-N 331.315 3.858 0 30 EHAC CC(C)(C)OC(=O)N[C@H](CN)c1ccc(Cl)c(C(F)(F)F)c1 1535972016 HFAWZYCGPJLSJW-LLVKDONJSA-N 338.757 3.883 0 30 EHAC CC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C 6036527 WPOZMXNNOJHTDY-DYESRHJHSA-N 325.452 3.885 0 30 EHAC Fc1ccc(C2=NN(C(=S)NCc3ccccc3)CCC2)cc1 105043 BJKJOZUOLBDZAL-UHFFFAOYSA-N 327.428 3.700 0 30 EHAC COc1ccc(C(=O)COc2ncnc3cc(Cl)ccc23)cc1 154259 OQMCZMPCTFWXLW-UHFFFAOYSA-N 328.755 3.554 0 30 EHAC CCOC(=O)c1cc(CC)sc1NC(=O)C(Cl)(Cl)Cl 90989 JIWMHHLWABSHAE-UHFFFAOYSA-N 344.647 3.796 0 30 EHAC COc1ccc(C(NCCCO)(c2ccccc2)c2ccccc2)cc1 43163798 YLDIFIJXVOGQMU-UHFFFAOYSA-N 347.458 3.959 0 30 EHAC CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 1036889 YZIXMRTYAMXILP-HZUKXOBISA-N 327.877 3.833 0 30 EHAC O=C(CSC1=NN[C@H](c2ccccn2)S1)c1ccc(Cl)cc1 4365856 DGPIOMURSNGZJY-AWEZNQCLSA-N 349.868 3.957 0 30 EHAC COc1ccc(C(=O)NCc2csc(-c3cccs3)n2)cc1 131567 GSOZAYGUPACPQQ-UHFFFAOYSA-N 330.434 3.810 0 30 EHAC CC[C@@H](CC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1cccc(N)c1 90373065 RHHQJRJVLJCKLK-KBXCAEBGSA-N 338.407 3.873 0 30 EHAC Cc1nn(-c2cccc(Cl)c2)c2oc(=O)cc(C(F)(F)F)c12 92152 OQUWBBVOCYBVAK-UHFFFAOYSA-N 328.677 3.959 0 30 EHAC O=C(O)[C@@H]1[C@@H](c2ccccc2)CCCN1C(=O)OCc1ccccc1 725262393 VRCLCIGJFXSJBZ-MSOLQXFVSA-N 339.391 3.656 0 30 EHAC O=C(O)C[P@@](=O)(COCc1ccccc1)OCc1ccccc1 306946397 LHUCTCVALCHCCC-QHCPKHFHSA-N 334.308 3.740 0 30 EHAC O=C(c1cccs1)n1c2c(c3cc4c(cc31)OCO4)CCCC2 2005825 YZVRSLDSWQBCBD-UHFFFAOYSA-N 325.389 3.999 0 30 EHAC CN1CCN(c2c3c(nc4ccccc24)-c2ccccc2CC3)CC1 88000 PFBWYXUNYFYQKU-UHFFFAOYSA-N 329.447 3.752 0 30 EHAC CC(C)(C)OC(=O)N[C@H](CCc1c(Cl)cccc1Cl)C(=O)O 95642259 ZKPXAFPZANUSHE-GFCCVEGCSA-N 348.226 3.904 0 30 EHAC O=C(O)CCc1ccc(/C=C2/C=CC(c3cccs3)=N2)n1B(F)F 2265347461 VHXLDKZANAGLMY-KHPPLWFESA-N 346.167 3.739 0 30 EHAC CC(C)(C)OC(=O)N1CCC[C@H](NCc2c(F)cccc2Cl)C1 227022509 HHQSQUNVDRVNRM-LBPRGKRZSA-N 342.842 3.968 0 30 EHAC CCOP(=O)(OCC)c1ccccc1C(=O)Nc1ccccc1 1720563 AQZWOBCHOVJTRZ-UHFFFAOYSA-N 333.324 3.830 0 30 EHAC COC(=O)c1cn(C(=O)OCc2ccccc2)c2cc(OC)ccc12 22001146 SHACEZDXNVJBJJ-UHFFFAOYSA-N 339.347 3.621 0 30 EHAC N=C(N)Nc1ncc(Cl)c2ccc(-c3cccc(C(=O)O)c3)cc12 26964149 UXNWIRHZMHGOCE-UHFFFAOYSA-N 340.770 3.559 0 30 EHAC in-vitro Cc1ccc(SC(=O)CCn2cccc(C(F)(F)F)c2=O)cc1 126692 PARJUUWZSIRTKX-UHFFFAOYSA-N 341.354 3.885 0 30 EHAC O=C(NC(=O)c1ccc(-c2cccs2)s1)Nc1cccnc1 108420 FEMXMWRVJUXTDV-UHFFFAOYSA-N 329.406 3.834 0 30 EHAC O=S(=O)(Oc1cncc(Cl)c1)c1ccc(C(F)(F)F)cc1 2149243 VTCNEQFJHJXYBP-UHFFFAOYSA-N 337.706 3.522 0 30 EHAC CN(Cc1ccccc1I)C(=O)OC(C)(C)C 90624872 FCBKLDJSVKLIHO-UHFFFAOYSA-N 347.196 3.658 0 30 EHAC CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@@]21C 1669661 AHUAGQAMTIBPDR-ZNPKSIJOSA-N 330.468 3.935 0 30 EHAC biogenic Cc1cc(C(=O)N(C2=N[C@@H](C)CS2)c2ccc(Cl)cc2)no1 6553692 UNPILBPSNOWHHM-VIFPVBQESA-N 335.816 3.775 0 30 EHAC c1ccc(CC2(Cc3ccccc3)OC[C@H]([C@H]3CCCCN3)O2)cc1 31623171 CQBMWKMHGYUARO-NHCUHLMSSA-N 337.463 3.726 0 30 EHAC CC(C)c1ccc(N2C(=O)C[C@H](Sc3ccccc3N)C2=O)cc1 100396537 ABEHQWDSRQMUSQ-KRWDZBQOSA-N 340.448 3.816 0 30 EHAC CCOC(=O)OCC[C@H](C)c1ccc(I)cc1 2001220 UYQNCKPINNKFCP-JTQLQIEISA-N 348.180 3.958 0 30 EHAC Cc1ccc(Nc2ccc(S(=O)(=O)O)c3cccc(O)c23)cc1 201198668 DVEQDYXEDKPBNV-UHFFFAOYSA-N 329.377 3.844 0 30 EHAC Cc1nc(C(=O)Nc2ccccc2)sc1C(=O)Nc1ccccc1 110533 KHWJXMKDZLIGND-UHFFFAOYSA-N 337.404 3.956 0 30 EHAC Cc1ccc(-n2c(-c3cnccc3C(F)(F)F)noc2=O)c(C)c1 78328 DADBLABXFYXGKI-UHFFFAOYSA-N 335.285 3.523 0 30 EHAC O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccccc1 126051 FYOXHNAEMBJQEB-UHFFFAOYSA-N 347.383 3.666 0 30 EHAC CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1 117355924 WBCJCRHCNGJQOY-HZPDHXFCSA-N 348.443 3.749 0 30 EHAC CCN(CCC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 2386077 AREQXKGLQHHFSL-UHFFFAOYSA-N 339.391 3.732 0 30 EHAC O=C(Oc1ccccc1)c1csc([C@H]2COc3ccccc3O2)n1 168659 HEKHUTSUFJPTQY-MRXNPFEDSA-N 339.372 3.875 0 30 EHAC COc1ccc(OC[C@@H]2CN=C(Nc3ccc(C)cc3)S2)cc1 152698 INIZUOYVQYPTSN-KRWDZBQOSA-N 328.437 3.966 0 30 EHAC O=S(=O)(Oc1cncc(Cl)c1)c1cc(Cl)cc(Cl)c1 2149248 HXQAAZYGQGMZSJ-UHFFFAOYSA-N 338.599 3.810 0 30 EHAC CON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21 254545807 MMAGTPBFUDAEFG-UHFFFAOYSA-N 335.190 3.891 0 30 EHAC CC(C)=CC[C@@]1(CCC(C)C)C(=O)C(=O)[C@@H](C(=O)CC(C)C)C1=O 100054564 VGRWQGHARVEJOL-UZLBHIALSA-N 334.456 3.718 0 30 EHAC COC(=O)c1ccc(Cl)cc1NC(=O)c1c(F)cccc1F 40395215 WXFKZUKLHCWFBX-UHFFFAOYSA-N 325.698 3.657 0 30 EHAC O=C(O)CCc1ccc(/C=C2/C=CC(c3ccccc3)=N2)n1B(F)F 2265347462 VWPDELJHFBWUKL-OWBHPGMISA-N 340.138 3.677 0 30 EHAC COC(=O)c1cnc(SCc2c(Cl)cccc2Cl)n1C 149833 SVGFGFGVISDKCP-UHFFFAOYSA-N 331.224 3.806 0 30 EHAC OCCN1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1Cl 104789 SLPCVHWKYSDFHM-VQIMIIECSA-N 326.827 3.656 0 30 EHAC O=C(OCC1c2ccccc2-c2ccccc21)N1CC2(CCNCC2)C1 642881964 MMAQQFKSAZAUOZ-UHFFFAOYSA-N 348.446 3.621 0 30 EHAC Cc1ccc(N2C[S@@](=O)C(=CNc3ccc(Cl)cc3)C2=O)cc1 2265279099 ZZJBGMZUTMOOLH-HSZRJFAPSA-N 346.839 3.655 0 30 EHAC O=C(COc1ncnc2cc(Cl)ccc12)Nc1ccccc1Cl 153205 GMMZWHFJXLGZOX-UHFFFAOYSA-N 348.189 3.954 0 30 EHAC C#CCOc1cc(-n2nc3c(c2C)C[C@H](C#N)CC3)c(F)cc1Cl 141778278 LZCNVYSEMUZGEQ-GFCCVEGCSA-N 343.789 3.614 0 30 EHAC CC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H]1OC(=O)[C@H]1C 248201918 WOISDAHQBUYEAF-MCVFTRIUSA-N 338.488 3.769 0 30 EHAC biogenic O=C(NC(=S)Nc1ccc(Cl)cc1)c1c(F)cccc1F 76386 MYDYLEPOZXIEEH-UHFFFAOYSA-N 326.755 3.745 0 30 EHAC O=C(CCn1cccc(C(F)(F)F)c1=O)Sc1ccccc1 126688 XILWHUZQVGNTHL-UHFFFAOYSA-N 327.327 3.576 0 30 EHAC O=c1[nH]nc(SCc2ccc(Cl)cc2)n1[C@H]1C[C@H]2C=C[C@H]1C2 100310586 RXFGXLAWXKSNCZ-OBJOEFQTSA-N 333.844 3.654 0 30 EHAC O=C(O)CC1(CC(=O)Nc2ccc3ccccc3n2)CCCCC1 129724 CTVMNVAOPDCGDN-UHFFFAOYSA-N 326.396 3.989 0 30 EHAC O=c1oc(-c2ccccc2Cl)nn1-c1ccc(C(F)(F)F)cn1 77924 WAOPBUXOYQPQES-UHFFFAOYSA-N 341.676 3.560 0 30 EHAC O=C(OC[C@H]1CC(c2ccccc2)=NO1)c1ccc2ccccc2n1 156745 WJMKXKGECFDXDE-MRXNPFEDSA-N 332.359 3.585 0 30 EHAC O[C@@H](CCc1ccccc1)CN1CC=C(c2c[nH]c3ncccc23)CC1 273338048 SGWAUABSFCSCHO-IBGZPJMESA-N 347.462 3.646 0 30 EHAC COc1ccccc1C1CCN(C(=S)Nc2cccnc2)CC1 66478 AITFHSRWOOHPSS-UHFFFAOYSA-N 327.453 3.667 0 30 EHAC O=[N+]([O-])c1ccc(C(=NO)c2ncc(C(F)(F)F)cc2Cl)cc1 254379910 YQDJVBALVXPSBY-UHFFFAOYSA-N 345.664 3.889 0 30 EHAC CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NCc2csc3ccccc23)C1 69829 VWDPEQJAESBSCA-JKSUJKDBSA-N 343.448 3.965 0 30 EHAC COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)n1 111545 QBWOZTNPCCYEFB-UHFFFAOYSA-N 341.289 3.762 0 30 EHAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)O 536555947 IVWSXQZZKHVXOS-UHFFFAOYSA-N 347.758 3.836 0 30 EHAC CC(=NO)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)s1 254742206 MPVSCERGCGOTBY-UHFFFAOYSA-N 335.860 3.926 0 30 EHAC CC1=CC[C@@H](C(=O)O)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 39632468 QVKSDHWLOJFLMX-OLZOCXBDSA-N 328.195 3.989 0 30 EHAC O=c1oc(-c2ccc(F)cc2F)nc2ccc(Br)cc12 139672887 YUDFMCVLOHLKAP-UHFFFAOYSA-N 338.107 3.896 0 30 EHAC CC(C)c1nc(SCC(=O)NCc2ccco2)c2ccccc2n1 1342940 UGWIBWDKGCSRBN-UHFFFAOYSA-N 341.436 3.755 0 30 EHAC Cc1nn(C)c(Cl)c1C=NOC(=O)c1cccc(C(F)(F)F)c1 254836670 RWLIGWDJDFRFSH-UHFFFAOYSA-N 345.708 3.592 0 30 EHAC CCOC(=O)c1cnc2c(Br)ccc(F)c2c1Cl 228847035 CTZSVPFBWCXIOY-UHFFFAOYSA-N 332.556 3.967 0 30 EHAC COC(=O)c1ccc2c(c1)CC[C@@]1(CCCN(c3ccccc3)C1=O)C2 585164094 DICTVTBESHTTEL-QFIPXVFZSA-N 349.430 3.775 0 30 EHAC CCOC(=O)c1cnc(Nc2ccc(F)cc2)nc1C(F)(F)F 116057 WTPSEJNCOZVLOR-UHFFFAOYSA-N 329.253 3.555 0 30 EHAC CCOc1cc2c(cc1OCC)[C@@H](c1cnc3ccccc3n1)NCC2 38805247 DFUYBJQLDUANLT-NRFANRHFSA-N 349.434 3.662 0 30 EHAC CCc1cccc(C)c1NC(=O)Nc1c(Br)cnn1C 4324140 MYLIDLMLMSIDKM-UHFFFAOYSA-N 337.221 3.697 0 30 EHAC CN(CCOC(=O)C(C)(C)C)c1nc2cc(Cl)ccc2s1 3129690 AXBVBXYRGUZNMJ-UHFFFAOYSA-N 326.849 3.975 0 30 EHAC O=C(O)[C@@H]1[C@H](c2ccccc2)CCCN1C(=O)OCc1ccccc1 725262395 VRCLCIGJFXSJBZ-ROUUACIJSA-N 339.391 3.656 0 30 EHAC FC(F)(F)Oc1cccc(-c2nnc(Br)s2)c1 88675405 JOGXPTMBVJKSLR-UHFFFAOYSA-N 325.109 3.866 0 30 EHAC Cc1cc(NCn2ncc3ccccc3c2=O)ccc1Br 69761 DPXGTSCUURTYQM-UHFFFAOYSA-N 344.212 3.537 0 30 EHAC Clc1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1 144800 KLTHFVLDOAQTJF-UHFFFAOYSA-N 331.872 3.950 0 30 EHAC COCCCn1c(SC)nnc1-c1ccc(C(F)(F)F)cc1 2150491 UOYGPOGRSNTKGC-UHFFFAOYSA-N 331.363 3.722 0 30 EHAC CCOC(=O)c1c(C)noc1-c1csc(COc2ccccc2)n1 123822 IVBYUHUAAHCPIP-UHFFFAOYSA-N 344.392 3.862 0 30 EHAC CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H](c2ccc(Cl)cc2)C1 140423918 PFUUNKWBKRROEO-KBPBESRZSA-N 339.819 3.765 0 30 EHAC Cn1nc(-c2cc(S)c(Cl)cc2F)c(=O)cc1C(F)(F)F 2265385734 LTJDEVGNWKKZIF-UHFFFAOYSA-N 338.713 3.547 0 30 EHAC CC(C)(C)OC(=O)n1cc(CCO)c2c(Br)cccc21 14984939 CFFXZCCXUSVGPS-UHFFFAOYSA-N 340.217 3.722 0 30 EHAC NC(=O)c1ccc(-c2ncc3c(n2)-c2ccsc2SC3)cc1 107867 UFOIOFHCQRZNAN-UHFFFAOYSA-N 325.418 3.577 0 30 EHAC CCN(CC)C[C@H](C)OC(=O)[C@@H]1CCCC[C@]1(O)C1CCCCC1 5650149 XPYLKZZOBVLVHB-QRFRQXIXSA-N 339.520 3.762 0 30 EHAC in-man CON=C(C[S@](=O)c1ccc(OC)cc1)c1ccc(Cl)cc1 254758332 DUYNFYDLMIOUNF-QFIPXVFZSA-N 337.828 3.507 0 30 EHAC O=C(NC1CCN(Cc2c[nH]c3ccccc23)CC1)C1CCCCC1 83555 PAEWGUZGPXKTQY-UHFFFAOYSA-N 339.483 3.829 0 30 EHAC Cc1onc(-c2ccccc2)c1C(=O)N=[S@](C)(=O)c1ccccc1 13466069 GFIBMZQJUPSHCB-XMMPIXPASA-N 340.404 3.947 0 30 EHAC C[C@H](CN(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 70915553 MFUQQBWVAGQSFP-CYBMUJFWSA-N 339.391 3.588 0 30 EHAC CC1=CC[C@H]2C(=O)N(c3ccc(Br)c(C)c3)C(=O)[C@H]2C1 100207645 WYZSCVXTSXZUDU-OLZOCXBDSA-N 334.213 3.603 0 30 EHAC CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 123200501 FGDFFHLIMDMCJI-HEEAJRSSSA-N 334.500 3.566 0 30 EHAC C[C@]12Cc3c(O)n[nH]c3C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 96030229 SWPAIUOYLTYQKK-GEQRSZAKSA-N 344.499 3.824 0 30 EHAC in-vitro CC(C)(C)[C@@H](O)/C(=[C]\c1ccc(Cl)cc1Cl)n1cncn1 223695721 ROQZLFXGFSZCBV-AWEZNQCLSA-N 325.219 3.684 0 30 EHAC CCCC(CCC)C(=O)OCC(O)COC(=O)C(CCC)CCC 38634377 YNBUCIVBTUJAIT-UHFFFAOYSA-N 344.492 3.867 0 30 EHAC O=c1oc2ccccc2n1CCc1nnc(-c2cccc(Cl)c2)o1 121593 FZWOFUWQZHVZFJ-UHFFFAOYSA-N 341.754 3.541 0 30 EHAC O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1c(F)cccc1Cl 76720 VWKQQBIYJOHXRW-UHFFFAOYSA-N 347.194 3.789 0 30 EHAC COC(=O)c1ccccc1CSc1nccc(C(F)(F)F)n1 117443 SQWSKYQBBTVLAB-UHFFFAOYSA-N 328.315 3.574 0 30 EHAC O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCCC1 155498 GMLXQNUGDJLXFL-UHFFFAOYSA-N 332.407 3.560 0 30 EHAC Cc1ccc(C=NNC(=O)[C@H]2Cc3c(ccc4ccccc34)O2)cc1 6190079 BWHCVYXLVQGFNU-HXUWFJFHSA-N 330.387 3.602 0 30 EHAC Clc1ccc(-c2noc(CSC3=NC[C@H]4CCC[C@@H]4N3)n2)cc1 137818 SFJSSMLTPZMPFS-YPMHNXCESA-N 348.859 3.751 0 30 EHAC COC(=O)CCCCCCCC(=O)Nc1ccc(OC)cc1OC 4390355 RQBYYWZLMGJVSB-UHFFFAOYSA-N 337.416 3.546 0 30 EHAC O=Cc1cc(I)cc(Cl)c1Br 575674558 BUQYYUKMVFNPHH-UHFFFAOYSA-N 345.361 3.520 0 30 EHAC CC(C)(C)SCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1 3170810 XWGAMRQQWPHUKB-UHFFFAOYSA-N 342.313 3.803 0 30 EHAC CC(C)=CCc1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)ccc1O 14819214 PTZNBCJWCJFLPQ-AZUAARDMSA-N 326.392 3.644 0 30 EHAC biogenic c1ccc(CN(CCNCc2ccccn2)Cc2ccccc2)cc1 390760126 LVKVHXMSSJBEGU-UHFFFAOYSA-N 331.463 3.874 0 30 EHAC COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C=CN(C)C 33365495 VNGMJYMAXYGYOP-UHFFFAOYSA-N 341.194 3.967 0 30 EHAC Cc1ccc2nc(C(O)(c3ccccc3)c3ccccc3)oc(=O)c2c1 4377234 ALXPLGITJDSDTC-UHFFFAOYSA-N 343.382 3.781 0 30 EHAC Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1ccco1 148685 JOCIQUSZYSARMD-UHFFFAOYSA-N 335.285 3.951 0 30 EHAC Fc1ccc(NC(=S)NNc2c(Cl)cncc2Cl)cc1 75957 KUZXFGYHVJGRDB-UHFFFAOYSA-N 331.203 3.841 0 30 EHAC C[S@](=O)(=NC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1 13466211 HMTXJYBMWWBKRZ-HSZRJFAPSA-N 343.326 3.882 0 30 EHAC O=C1O[C@@H](COc2ccc(Br)cc2)CN1c1ccccc1 74141 GBEWSOSBUWGIPR-OAHLLOKOSA-N 348.196 3.853 0 30 EHAC O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1 119966 DBEZGKWMVQLTJZ-UHFFFAOYSA-N 326.249 3.806 0 30 EHAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=S(C)(C)=O 125398 XTMVBUXQFKKYQU-UHFFFAOYSA-N 347.223 3.825 0 30 EHAC CCCCCc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1 4299648 NAMOVRKMRVMPFM-UHFFFAOYSA-N 327.453 3.941 0 30 EHAC CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 100221971 ACAWGULOCOEAFW-PJODQICGSA-N 327.877 3.833 0 30 EHAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc(C2CC2)s1 147202 KTPKJPKUERZZLN-UHFFFAOYSA-N 344.318 3.958 0 30 EHAC CC(C)CN(C)c1ccccc1C[S@@](=O)c1nc2ccccc2[nH]1 5076 PSIREIZGKQBEEO-DEOSSOPVSA-N 341.480 3.963 0 30 EHAC investigational CC(C)Sc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1 128038 VWYZGLNPMZQINU-UHFFFAOYSA-N 341.436 3.640 0 30 EHAC CC1(C)[C@H]2CC[C@@]13CSN(C(=O)c1ccccc1C(=O)O)[C@H]3C2 101167473 WQQBUPWCENQXFU-MIUNTBIASA-N 331.437 3.684 0 30 EHAC CCO/C=C1\C(=O)N(c2ccc(C)cc2)C(=O)c2cc(OC)ccc21 4343520 XWGZMZLMGZUXCE-PDGQHHTCSA-N 337.375 3.568 0 30 EHAC O=S(=O)(Nc1ccccn1)c1ccc(C(F)(F)F)cc1Cl 107023 SIVSDSCNQXXWEB-UHFFFAOYSA-N 336.722 3.555 0 30 EHAC CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@H](C(=O)OC)C1)[C@@H]32 34646743 BOAFIDYFQWIRTC-DSKINZAPSA-N 338.451 3.849 0 30 EHAC in-vitro CCOC(=O)CCS[C@@H](C(=O)OCC)c1cccc(Cl)c1 201152594 MKTDRUHLXDLEGF-CQSZACIVSA-N 330.833 3.631 0 30 EHAC C[C@H]1c2ccsc2CCN1C(=O)NC(=O)c1ccccc1Cl 143368 XSOORPXIVIOYDY-JTQLQIEISA-N 334.828 3.871 0 30 EHAC Cc1cc(C)c(NC(=S)NCCNCc2ccccc2)c(C)c1 3086656 CSYJNKKVMXLDHG-UHFFFAOYSA-N 327.497 3.688 0 30 EHAC CCCC[C@@H]1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OC(C)(C)C 31597318 PRGMGHRCXVBSGZ-CQSZACIVSA-N 337.460 3.849 0 30 EHAC COC(=O)c1nn(Cc2ccccc2)c2ccc(Br)cc12 115559734 VGYZQQRYOLJCPT-UHFFFAOYSA-N 345.196 3.634 0 30 EHAC O=C(NC(=O)c1ccccc1Cl)Nc1ccc(-c2cnco2)cc1 143384 PMIHPIMQRDAGJW-UHFFFAOYSA-N 341.754 3.957 0 30 EHAC COc1cc(C(F)(F)F)c(C(=O)NCc2ccccc2Cl)cn1 77726 QWABLGPNQLWNBE-UHFFFAOYSA-N 344.720 3.692 0 30 EHAC C[C@@H](Cc1ccc([C@H](C)C(=O)O)cc1)C(=O)N[C@@H](C)c1ccccc1 205418385 GWHQDTKBLUGTBE-JYJNAYRXSA-N 339.435 3.931 0 30 EHAC CCCCc1ccc(NC=C(C(=O)OCC)C(=O)OCC)c(C)c1 3138584 PFKIEJLPBBJLIV-UHFFFAOYSA-N 333.428 3.760 0 30 EHAC Cc1n[nH]c(C)c1CNC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 725712464 ZSQKABXCQBDYLU-UHFFFAOYSA-N 328.803 3.605 0 30 EHAC CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1CC1CC1 89986 SWKNORXBFNCKCT-UHFFFAOYSA-N 330.453 3.514 0 30 EHAC CC(C)(C)OC(=O)N1CCC(c2cnc(-c3ccncc3)[nH]2)CC1 44601939 PLMSDXSDQSVKQR-UHFFFAOYSA-N 328.416 3.586 0 30 EHAC CCCCNC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 4324526 ZPMLDXVANWTUCU-UHFFFAOYSA-N 346.862 3.520 0 30 EHAC c1ccc2c(c1)C[C@H]1OC(CC3=N[C@@H]4c5ccccc5C[C@H]4O3)=N[C@@H]21 163282 BDHSVQLSNIGJNC-DGQTTZFYSA-N 330.387 3.566 0 30 EHAC Cc1c(C2=NN[C@@](O)(C(F)(F)F)C2)sc2ccc(Cl)cc12 171372 QPHBLSKOPBFUSS-LBPRGKRZSA-N 334.750 3.811 0 30 EHAC COc1ccc2[nH]cc(C=C(C#N)S(=O)(=O)c3ccccc3)c2c1 4089537 TXDZUWYZMUYKEZ-UHFFFAOYSA-N 338.388 3.515 0 30 EHAC O=C(Nc1ccc(NC(=O)c2ccccc2O)cc1)c1ccccc1 155151 YQCRZDRLWFUVIW-UHFFFAOYSA-N 332.359 3.897 0 30 EHAC CCNc1nc(SCC(C)=O)nc2sc3c(c12)CC[C@@H](C)C3 157448 CJHQWTIGHYJZID-SECBINFHSA-N 335.498 3.929 0 30 EHAC Cc1ccc(C(=O)CSc2nnnn2-c2cccc(Cl)c2)cc1 25793811 SRKYECTYZWETKQ-UHFFFAOYSA-N 344.827 3.599 0 30 EHAC Sc1nnc(CSCCOc2ccc(Cl)cc2Cl)o1 15919728 UHSRBUVMLVJEMW-UHFFFAOYSA-N 337.253 3.977 0 30 EHAC O=C(Cc1cccc(F)c1)Nc1ccc(-n2cnc3ccccc32)nc1 40069939 OBJUPUVFOQTOAS-UHFFFAOYSA-N 346.365 3.741 0 30 EHAC COc1cc([C@@H]2OC(=O)c3ccccc3S2)cc(OC)c1OC 98101 OMVXBNMLTNAIPZ-QGZVFWFLSA-N 332.377 3.674 0 30 EHAC CCCC(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 100220391 WVBDYZQCWMMUAG-UHFFFAOYSA-N 334.456 3.552 0 30 EHAC C[C@H](O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265351548 FJXWUZSQIICOQY-FTUSIEGKSA-N 336.516 3.502 0 30 EHAC COc1cc(NC(=O)c2cccs2)ccc1N1C[C@H](C)O[C@H](C)C1 36047507 MQRDHXXEKWMIOH-BETUJISGSA-N 346.452 3.623 0 30 EHAC COC(=O)c1ccc(-c2cn3ccc(Br)cc3n2)cc1 39325766 LNBBLQIJXDAHML-UHFFFAOYSA-N 331.169 3.550 0 30 EHAC CN(C)C(=O)Oc1ccnc(SCc2c(F)cccc2Cl)n1 164713 HADWOFMJVIXOCR-UHFFFAOYSA-N 341.795 3.622 0 30 EHAC CC1=CC[C@@H](C(=O)O)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 39632464 QVKSDHWLOJFLMX-CHWSQXEVSA-N 328.195 3.989 0 30 EHAC CCOC(=O)[C@H]1C[C@@H]1c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2 953019142 VGAWTMNVOQFXTL-SJORKVTESA-N 345.439 3.646 0 30 EHAC COc1ccc(Br)c(-c2nc3ccccc3c(=O)o2)c1 8945 VHYTVSSUVKUYOG-UHFFFAOYSA-N 332.153 3.626 0 30 EHAC COc1ccc(OC(=O)c2cn(-c3ccccc3)nc2SC)cc1 170678 ZKLOIJODGAAGBK-UHFFFAOYSA-N 340.404 3.822 0 30 EHAC CC1=C(C)C[C@@H](C(=O)NCc2c(F)cccc2Cl)[C@@H](C(=O)O)C1 119100 GMZWWZZYRIUHQM-NEPJUHHUSA-N 339.794 3.543 0 30 EHAC O[C@H](COc1ccc(-c2csnn2)cc1)CSc1ccccc1 108704 MLNBASJRYKRWQY-CQSZACIVSA-N 344.461 3.737 0 30 EHAC O=S(=O)(ON=C1CCCc2ccccc21)c1ccc(Cl)cc1 254341246 CQDVKBWDSVCDFL-UHFFFAOYSA-N 335.812 3.786 0 30 EHAC CCOC(=O)c1c(C)n[nH]c1Nc1ccc(Br)cc1C 113253 RAJITYPTKLDQHP-UHFFFAOYSA-N 338.205 3.709 0 30 EHAC Cc1ccc2sc(C3=NN(C)[C@@](O)(C(F)(F)F)C3)c(C)c2c1 114987 JTGUHEKNUCMFHZ-AWEZNQCLSA-N 328.359 3.809 0 30 EHAC O=S(=O)(Nc1ccc(OC(F)(F)F)cc1Cl)C(F)(F)F 4390076 SGNMBPSXSHRFPT-UHFFFAOYSA-N 343.632 3.500 0 30 EHAC Cc1ccc(N2C[S@](=O)C(=CNc3ccc(Cl)cc3)C2=O)cc1 2265279100 ZZJBGMZUTMOOLH-QHCPKHFHSA-N 346.839 3.655 0 30 EHAC CC(C)C(=O)OC[C@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1COC(=O)C(C)C 585139032 YJWUPTQDYZNFDR-WEVKCVHISA-N 336.472 3.683 0 30 EHAC COc1ccc(Cl)cc1NC(=O)NCCSCc1ccco1 4364703 HOQPMGZFAWWSQC-UHFFFAOYSA-N 340.832 3.997 0 30 EHAC CN(Cc1ccc(I)cc1)C(=O)OC(C)(C)C 98181433 UQJLVALLUYIDLO-UHFFFAOYSA-N 347.196 3.658 0 30 EHAC Cc1c(-c2ccnn2C(=O)c2cccs2)cnn1-c1ccccc1 114740 NXSVNDGCTDNCBW-UHFFFAOYSA-N 334.404 3.794 0 30 EHAC Oc1ccc(Br)c(Br)c1Br 2013506 OUCSIUCEQVCDEL-UHFFFAOYSA-N 330.801 3.680 0 30 EHAC biogenic CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 4721066 HHUZGDMRRLQZIQ-PXWUZWBYSA-N 334.500 3.566 0 30 EHAC in-vitro CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C1 2265351618 OMHPLGFNDAFVRP-LWWSSTOXSA-N 333.516 3.895 0 30 EHAC Cc1cc(C(=O)N(C2=N[C@H](C)CS2)c2ccc(Cl)cc2)no1 6553691 UNPILBPSNOWHHM-SECBINFHSA-N 335.816 3.775 0 30 EHAC Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C 157997 YSVSEQZDPUQCGF-UHFFFAOYSA-N 327.306 3.554 0 30 EHAC Cc1ccc(-c2nc(SCC(=O)NC3CC3)c3ccccc3n2)cc1 1367603 PAYLVYAMDMWACM-UHFFFAOYSA-N 349.459 3.976 0 30 EHAC O=c1c2ccccc2nc(C=Cc2cccnc2)n1-c1ccccc1 2265253646 DLFPOODQJJMTHD-UHFFFAOYSA-N 325.371 3.951 0 30 EHAC NCCc1c[nH]c2ccc(OC(=O)Nc3cccc(Cl)c3)cc12 1995734 DUTIJWPHHLUGEX-UHFFFAOYSA-N 329.787 3.933 0 30 EHAC COc1cc(CCc2nnc(-c3cccs3)o2)cc(OC)c1OC 109944 AJLJXCGVGIFMRX-UHFFFAOYSA-N 346.408 3.609 0 30 EHAC CC(C)n1cc(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c2ccccc21 952985880 AYEDYQSKQANSJI-SHTZXODSSA-N 342.439 3.843 0 30 EHAC COc1c(CNC2CCCCC2)c(C)nn1-c1ccc(F)cc1F 536555956 PYFJPBATBQMMDA-UHFFFAOYSA-N 335.398 3.890 0 30 EHAC O=C(Nc1ccccc1)Nc1ccccc1C(=O)N[C@@H]1CCSC1 141803 MBGYCKUMRFFRSJ-CQSZACIVSA-N 341.436 3.566 0 30 EHAC CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccc(Cl)cc1 76995 AMZUCKSNNVOOGV-OQLLNIDSSA-N 343.839 3.837 0 30 EHAC COc1ccc(Br)c(-c2nc(-c3ccccn3)no2)c1 114101 XUZXZGGCOASVTJ-UHFFFAOYSA-N 332.157 3.570 0 30 EHAC Fc1cc(Cl)c(I)cc1Br 575674369 ABUUPUXKNYPIAF-UHFFFAOYSA-N 335.341 3.846 0 30 EHAC COc1ccc(CC(=O)Nc2ccc(-c3cnco3)cc2)cc1OC 1025922 HQZZCEFNLIIRMQ-UHFFFAOYSA-N 338.363 3.540 0 30 EHAC Cc1cc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)n1 148091 HOJHJCROGNNQFF-UHFFFAOYSA-N 336.395 3.952 0 30 EHAC O=C(NCc1cccs1)NC(=O)c1c(Cl)cccc1Cl 150967 KTZPQXLKANKEAY-UHFFFAOYSA-N 329.208 3.695 0 30 EHAC CC(=C/I)/C(C)=C\I 83292064 BVNNYDAXKZOWPG-GLIMQPGKSA-N 333.938 3.664 0 30 EHAC O=NCNC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1 105430080 BWFAXYPBHCHERA-UHFFFAOYSA-N 330.750 3.674 0 30 EHAC Cc1ccc(NC(=O)c2sc3nc(C(F)(F)F)nn3c2C)cc1 124292 NZVLCTOLMQOOAY-UHFFFAOYSA-N 340.330 3.679 0 30 EHAC C[n+]1ccc(CN=c2scc(-c3ccccc3)n2C(C)(C)C)cc1 254350638 QGBCYGZFIOVJKW-UHFFFAOYSA-N 338.500 3.897 0 30 EHAC CN(C)c1cccc(N(C)C)c1CNC(=O)Nc1ccc(Cl)cc1 141076 NAHCETCUNLJMIC-UHFFFAOYSA-N 346.862 3.794 0 30 EHAC O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(F)(F)F 110242 BWKNGHXSEAOHIK-CQSZACIVSA-N 332.325 3.978 0 30 EHAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCSCC1 140254 IGLUJAYQSWPWLH-UHFFFAOYSA-N 340.807 3.632 0 30 EHAC CCOCCOCCN1c2cc(NC(C)=O)ccc2[C@H](C)CC1(C)C 135879832 YZQNQZZRLALPOT-OAHLLOKOSA-N 348.487 3.790 0 30 EHAC C[C@H]1CC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 100294780 GHQDNHXBVPBMDK-LURJTMIESA-N 325.208 3.624 0 30 EHAC ClC1(Cl)[C@]2(Cl)[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@@]1(Cl)[C@]5(Cl)[C@@]42Cl 299754802 TXBPSDUMKMYDHT-KXUGIGSUSA-N 338.876 3.994 0 30 EHAC Fc1cc(Cl)c(Br)cc1I 575676331 PZDDFFBRALAQJI-UHFFFAOYSA-N 335.341 3.846 0 30 EHAC CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](C(=O)OC)C1)[C@@H]32 5422756 BOAFIDYFQWIRTC-QFUCXCTJSA-N 338.451 3.849 0 30 EHAC in-vitro COc1ccc(Cc2nnc(Nc3ccc(C)cc3)o2)cc1OC 100511 CDRZWFCTOYIQCZ-UHFFFAOYSA-N 325.368 3.730 0 30 EHAC CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1 25973757 APOMSSAGEAOUGO-UHFFFAOYSA-N 326.831 3.723 0 30 EHAC in-vivo O=C(COc1ncnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1 153209 DQDSJBUYUHHKKV-UHFFFAOYSA-N 348.189 3.954 0 30 EHAC CN(CCc1ccccn1)C(=O)c1cccnc1Oc1ccccc1 154911 RZLJPQAIUINCDM-UHFFFAOYSA-N 333.391 3.584 0 30 EHAC C=C(C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1ccc(C(F)(F)F)cc1 604934882 IPJUQXPNDVJNOS-MUJYYYPQSA-N 339.357 3.887 0 30 EHAC O=C(O)[C@H](c1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1 888084816 YWIZKTHBGOUGKH-LJQANCHMSA-N 327.399 3.906 0 30 EHAC CCc1nn(C)c(C(=O)NCc2ccc(CC(C)C)cc2)c1Cl 103189213 CLKLRWGDAMVIDF-UHFFFAOYSA-N 333.863 3.764 0 30 EHAC C=CC[C@]1(c2ccccc2)C(=O)N(Cc2ccccc2)C(=O)N=C1O 1855464 OSAVECUEMKXBPU-HXUWFJFHSA-N 334.375 3.619 0 30 EHAC Cc1onc(-c2ccccc2)c1C(=O)N=[S@@](C)(=O)c1ccccc1 100218626 GFIBMZQJUPSHCB-DEOSSOPVSA-N 340.404 3.947 0 30 EHAC O=C(CC=NOCc1ccc([N+](=O)[O-])cc1)Oc1ccc(Cl)cc1 4089998 FWDHJKODFVODIL-UHFFFAOYSA-N 348.742 3.746 0 30 EHAC O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2ccccn2)s1 146960 NLTFMVKXRAVQQW-UHFFFAOYSA-N 338.388 3.834 0 30 EHAC CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C 253694302 BFZHCUBIASXHPK-CZUPSRJTSA-N 330.468 3.694 0 30 EHAC O=C(NC[C@H]1COc2ccccc2O1)c1cc(Cl)sc1Cl 157824 LKIJTMPSPJSCEC-QMMMGPOBSA-N 344.219 3.625 0 30 EHAC CCO[P@](=O)(C(NC(=O)OC)=C(Cl)Cl)c1ccccc1 2053432 SQIYRCGSGDRUIV-FQEVSTJZSA-N 338.127 3.587 0 30 EHAC CCOC(=O)c1c(C)csc1NC(=O)C(Cl)(Cl)Cl 80325 HVWBKCUADSKPTJ-UHFFFAOYSA-N 330.620 3.542 0 30 EHAC O=C(NC[C@H]1COc2ccccc2O1)Nc1csc2ccccc12 159406 YWCWLTIWCCBBMT-LBPRGKRZSA-N 340.404 3.863 0 30 EHAC CCOC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1 142110442 OTBPAPPKVWKVIE-UHFFFAOYSA-N 332.356 3.865 0 30 EHAC Cc1ccc(NC(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1 2265241342 PPLZYUFXKXIMSK-UHFFFAOYSA-N 335.451 3.858 0 30 EHAC CC(C)(C)CNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O 4300015 STBVFBMESWSCDY-UBKPWBPPSA-N 334.272 3.543 0 30 EHAC COc1cc(C(F)(F)F)c(C(=O)NCc2cccc(Cl)c2)cn1 77732 FAXYSSFCIQNMRY-UHFFFAOYSA-N 344.720 3.692 0 30 EHAC O=C(O)CC1(CC(=O)Nc2cc3ccccc3cn2)CCCCC1 129665 LNYUQSODHLBDFH-UHFFFAOYSA-N 326.396 3.989 0 30 EHAC C[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(Cl)s1 143651 SZRZFBKLROYZIZ-MRVPVSSYSA-N 333.887 3.771 0 30 EHAC C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO 5200055 ZESRJSPZRDMNHY-KBAFEORJSA-N 330.468 3.696 0 30 EHAC CC(C)(C)OC(=O)N[C@@H]1CCc2cc(Br)ccc2NC1 1535543579 COMLCYYMCXKAQT-GFCCVEGCSA-N 341.249 3.701 0 30 EHAC C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)C=CN(C)C 6928855 TXIBBFYUMFHCKG-QMMMGPOBSA-N 338.782 3.879 0 30 EHAC CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351593 NOEHXIHMVNEQCJ-FYBDHJHVSA-N 331.500 3.815 0 30 EHAC O=C(O)C[C@H](CC(=O)Nc1ccc2ccccc2n1)c1ccccc1 152822 PLRALSVBRIVBCP-INIZCTEOSA-N 334.375 3.822 0 30 EHAC COc1ccc2nc(Cl)c(/C=C/[N+](=O)[O-])cc2c1Br 32099823 DSBKUGMAINZVKO-SNAWJCMRSA-N 343.564 3.907 0 30 EHAC CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265351595 NOEHXIHMVNEQCJ-VBANPHMBSA-N 331.500 3.815 0 30 EHAC CCCCCCCCCCCC[C@@H](O)C[S@@](=O)CCC(=O)O 111897057 YWKGUDHHIUFKAS-OPAMFIHVSA-N 334.522 3.882 0 30 EHAC CN(CCCCc1ccccc1)CCCOC(=O)c1ccc(N)cc1 1855301 VYSLVHOMSJUOBX-UHFFFAOYSA-N 340.467 3.770 0 30 EHAC O=C(Nc1ccc(C2=NCCO2)cc1)c1ccc(C(F)(F)F)cc1 74640 BSAKRDZEZRSYNE-UHFFFAOYSA-N 334.297 3.735 0 30 EHAC O=C(Nc1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1 66448 TWLMQLVMZJZCAZ-UHFFFAOYSA-N 327.403 3.566 0 30 EHAC CN([C@H]1C[C@H]2C=C[C@H]1C2)S(=O)(=O)c1cc(Cl)sc1Cl 100239630 XOTSIOMGFSNXCM-CIUDSAMLSA-N 338.281 3.640 0 30 EHAC COc1ccc(OC)c(NC(=O)c2csc(Cl)c2OC)c1 165802 SZNLJVSBWDBXSV-UHFFFAOYSA-N 327.789 3.680 0 30 EHAC CC(=O)N[C@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1 2265351616 OMHPLGFNDAFVRP-COWJDMPJSA-N 333.516 3.895 0 30 EHAC CNC(=S)N(Cc1cccnc1)Cc1ccc(Cl)cc1Cl 77115 DBYZHBOQBOWJIG-UHFFFAOYSA-N 340.279 3.895 0 30 EHAC CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45C=CC(=O)[C@H]4[C@@]5(C)[C@H]3CC[C@]12C 263590018 WDDGURCCZNRQDK-JCGLPCRQSA-N 328.452 3.916 0 30 EHAC O=C(CSc1cc(C(F)(F)F)ccn1)c1cccc([N+](=O)[O-])c1 96330795 XLOFZNLMHOTJLN-UHFFFAOYSA-N 342.298 3.984 0 30 EHAC CCn1nc(C)cc1-c1nnc(SCC(=O)c2ccc(C)cc2)o1 121431 ZTFQSSKNBPCFDZ-UHFFFAOYSA-N 342.424 3.545 0 30 EHAC COc1ccc(OCCNC(=O)c2ccccc2C(F)(F)F)cc1 4394996 YDYFNXVSGLBVFP-UHFFFAOYSA-N 339.313 3.523 0 30 EHAC O=C(NCc1cccc(Cl)c1)c1ccc(-c2csnn2)cc1 107132 CKEZANKMKFXADP-UHFFFAOYSA-N 329.812 3.789 0 30 EHAC O=C(Nc1ccccc1)c1csc([C@@H]2COc3ccccc3O2)n1 168630 NYEPCARHAXEBDJ-INIZCTEOSA-N 338.388 3.908 0 30 EHAC OCCCN1CC[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccc(O)cc1 2265362246 SIYNZLKFXPAKEL-SFTDATJTSA-N 339.479 3.640 0 30 EHAC CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@@H]21 95347729 LCLMXOMQRUJOBB-OKZBNKHCSA-N 330.472 3.812 0 30 EHAC CC(=O)NC(Nc1ccccc1Cl)(C(F)(F)F)C(F)(F)F 3138657 KHPDMVULMPTXOG-UHFFFAOYSA-N 334.647 3.709 0 30 EHAC CCOC(=O)c1cc(Sc2ccc(C)cc2)cc(C(=O)OCC)n1 127742 UJAKLBZSGLNZIC-UHFFFAOYSA-N 345.420 3.895 0 30 EHAC Cc1ccc(S(=O)(=O)NNC2CCC(c3ccccc3)CC2)cc1 96032357 COQCMRVMQPCNIG-UHFFFAOYSA-N 344.480 3.504 0 30 EHAC COc1cc(Br)c(C(F)(F)F)cc1C1OCCO1 2048485859 FZXUAMRTTODFPB-UHFFFAOYSA-N 327.096 3.522 0 30 EHAC CC(C)(c1ccc(OCCCO)cc1)c1ccc(OCCCO)cc1 5357653 CPHURRLSZSRQFS-UHFFFAOYSA-N 344.451 3.535 0 30 EHAC CC(C)(C)OC(=O)N1CC(=O)C[C@@H]1c1ccc(Br)cc1 137063620 IGIAULHYWPPCLF-CYBMUJFWSA-N 340.217 3.700 0 30 EHAC Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)o1 88495 UNFDCRIDJOHUHP-UHFFFAOYSA-N 337.770 3.825 0 30 EHAC Clc1ccc(OCCCN2CCN(Cc3ccccc3)CC2)cc1 19925065 JMWCESZJOOQZKW-UHFFFAOYSA-N 344.886 3.927 0 30 EHAC CCN(CC)C[C@@H](OC(=O)COc1ccccc1)c1ccccc1 1851678 CVCXIYCXWCQXPZ-LJQANCHMSA-N 327.424 3.692 0 30 EHAC COc1cc(/C=C/c2ccc3ccccc3[n+]2C)cc(OC)c1OC 4377399 PKAYWNWAGJBXDY-PKNBQFBNSA-N 336.411 3.861 0 30 EHAC O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)C1CC1 93845 FPPWULYAUOLBDU-UHFFFAOYSA-N 337.857 3.687 0 30 EHAC CC(C)(C)OC(=O)N1CC(Cc2cccc(Br)c2)C1 521399452 JHGYSADJWWUTJH-UHFFFAOYSA-N 326.234 3.859 0 30 EHAC COC(CNC(=S)Nc1cc(Cl)c(Cl)cc1Cl)OC 71752 GTUCZNNRFYKGMT-UHFFFAOYSA-N 343.663 3.552 0 30 EHAC O=C(NCc1ccc(Cl)cc1)c1csc(-c2cccnc2)n1 172447 MUHHFOKRZDQJBW-UHFFFAOYSA-N 329.812 3.789 0 30 EHAC O=C(O)c1ccc(Oc2ccc(I)cc2)cc1 21989522 MRSFBOVGCCIXLS-UHFFFAOYSA-N 340.116 3.782 0 30 EHAC Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2nc1Cl 2265360985 NFTOTMVANMFNIL-UHFFFAOYSA-N 336.778 3.993 0 30 EHAC CN(c1ccc(Br)cc1)c1nc(=O)c2cccnc2s1 93480 GEKSHLINUWCODV-UHFFFAOYSA-N 348.225 3.582 0 30 EHAC COc1cc(NC(=O)c2cccs2)ccc1N1C[C@@H](C)O[C@H](C)C1 36047510 MQRDHXXEKWMIOH-CHWSQXEVSA-N 346.452 3.623 0 30 EHAC O=C(O)C[C@@H](NC(=O)C1CC1)c1cccc(Oc2ccccc2)c1 757120800 BPAGKXKOHWQZRE-QGZVFWFLSA-N 325.364 3.521 0 30 EHAC Cc1cc(C)c(C(=O)NC(=O)Nc2c(F)cc(F)cc2F)c(C)c1 93013 YMQUINZOUFWXGW-UHFFFAOYSA-N 336.313 3.991 0 30 EHAC CCN(CC)C[C@H]1COC(Cc2ccccc2)(Cc2ccccc2)O1 1855090 CLWITICGDCEUFI-NRFANRHFSA-N 339.479 3.925 0 30 EHAC CC(C)[C@H](Cc1ccc(I)cc1)OC(=O)O 604934876 GSAHUYHJQSJOPP-NSHDSACASA-N 334.153 3.553 0 30 EHAC CCn1nc(C)cc1-c1nnc(SC)n1-c1ccc(Cl)cc1 121115 SPLAEKMWCLOSIZ-UHFFFAOYSA-N 333.848 3.834 0 30 EHAC O=C(NC[C@@H]1COc2ccccc2O1)Nc1csc2ccccc12 159407 YWCWLTIWCCBBMT-GFCCVEGCSA-N 340.404 3.863 0 30 EHAC CCCCOc1ccc(NC(=O)CN2CCCCC2)c2cccnc12 3622900 BPWVZCGHAURXML-UHFFFAOYSA-N 341.455 3.838 0 30 EHAC CCOC(=O)C[C@@H](OC(C)=O)c1ccc(OCc2ccccc2)cc1 47844248 XXLMHBSEKREMAQ-LJQANCHMSA-N 342.391 3.823 0 30 EHAC in-vitro CSc1nc(-c2cc(Cl)cc(Cl)c2)nn1C(=O)N(C)C 115379 JEDGLXVLYVPACX-UHFFFAOYSA-N 331.228 3.504 0 30 EHAC COCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C 29477688 OMCUCKUXYIWGMU-UHFFFAOYSA-N 329.425 3.584 0 30 EHAC CCN(CC)CCOC(=O)[C@H](Cc1ccco1)Cc1cccs1 38636321 HVEZHHPYLWIAIY-OAHLLOKOSA-N 335.469 3.628 0 30 EHAC CC(C)(C)OC(=O)N1CCC([C@@H]2CC[C@@H](C(F)(F)F)CN2)CC1 382049616 MCKLXFLNVFDODR-OLZOCXBDSA-N 336.398 3.564 0 30 EHAC CSC1=N/C(=C\Nc2ccc(Cl)cc2)C(=O)N1Cc1ccco1 77144 SDMAPUKOVDLWBM-ZROIWOOFSA-N 347.827 3.948 0 30 EHAC CCN(CC)C[C@H](C)OC(=O)[C@H]1CCCC[C@@]1(O)C1CCCCC1 1846348 XPYLKZZOBVLVHB-ILZDJORESA-N 339.520 3.762 0 30 EHAC in-man COC(=O)c1c(-c2ccccc2Cl)noc1CBr 39119869 VUNUUQQZWPCQFI-UHFFFAOYSA-N 330.565 3.677 0 30 EHAC CCOC(=O)c1ccc(N2C(=O)CS[C@@H]2c2ccccc2)cc1 99459 YNSZYLIDXTVJKN-QGZVFWFLSA-N 327.405 3.642 0 30 EHAC COC(=O)c1ccc(CNC(=O)Nc2cccc(SC)c2)cc1 171298 DXCNJBWZXCCPDA-UHFFFAOYSA-N 330.409 3.517 0 30 EHAC O=C(Nc1ccc(Cl)cc1)c1cccnc1OCC(F)(F)F 77985 SJYRSMPPTVZQQB-UHFFFAOYSA-N 330.693 3.928 0 30 EHAC N=C(N)NC(=N)Nc1ccccc1Oc1ccc(Cl)cc1Cl 20459058 CSOHMLLWJOYILW-UHFFFAOYSA-N 338.198 3.615 0 30 EHAC CC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 32164826 OXKSBDHHJOPFAH-UHFFFAOYSA-N 340.442 3.886 0 30 EHAC CCOC(=O)c1ccc(N2C(=O)CS[C@H]2c2ccccc2)cc1 99461 YNSZYLIDXTVJKN-KRWDZBQOSA-N 327.405 3.642 0 30 EHAC Cc1cc(Br)cc(F)c1N1C(=O)c2ccccc2C1=O 2265356039 SZCSCHXXSYRCDN-UHFFFAOYSA-N 334.144 3.697 0 30 EHAC CCN(CC)C[C@H](C)OC(=O)[C@H]1CCCC[C@]1(O)C1CCCCC1 5650151 XPYLKZZOBVLVHB-HQRMLTQVSA-N 339.520 3.762 0 30 EHAC in-man COc1ccc(SC[C@H](O)CNCc2ccc(Cl)cc2)cc1 108743 VADJDVLFKQUAKK-OAHLLOKOSA-N 337.872 3.591 0 30 EHAC O=C1OC(=CN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21 2265279288 FMKCIMZZEQYCMM-UHFFFAOYSA-N 340.810 3.631 0 30 EHAC CC(C)S(=O)(=O)c1cscc1NC(=O)c1ccccc1Cl 96369 RHLPZNWDJPGZRC-UHFFFAOYSA-N 343.857 3.836 0 30 EHAC CCOC(=O)c1c(Nc2ccc(C)cc2)c2ccccc2n(C)c1=O 33872373 NKGZTIUJGNWZKX-UHFFFAOYSA-N 336.391 3.767 0 30 EHAC O=C1C[C@H](COCc2ccccc2)c2c(-c3cccs3)n[nH]c2N1 67819221 SVFGJNVEXAAGCR-CYBMUJFWSA-N 339.420 3.781 0 30 EHAC CC(C)C(=O)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 95848 ITMXLUCSANYJSL-UHFFFAOYSA-N 343.857 3.829 0 30 EHAC COc1ccccc1C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 135248 WCCVRWPCRFCDMR-UHFFFAOYSA-N 345.464 3.572 0 30 EHAC C[C@@]1(CN2CCCCC2)C(=O)N(Cc2ccccc2)c2ccccc21 2009448 XDCVNPVMSKURFC-QFIPXVFZSA-N 334.463 3.977 0 30 EHAC C[C@@H](Cc1ccc([C@@H](C)C(=O)O)cc1)C(=O)N[C@H](C)c1ccccc1 585123340 GWHQDTKBLUGTBE-ARFHVFGLSA-N 339.435 3.931 0 30 EHAC CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351796 SEPTUUZCQJZKSS-BGILOXMBSA-N 333.516 3.895 0 30 EHAC COc1c(C(C)C)cc(O)c2c1CC[C@@H]1[C@@](C)(CO)C(=O)CC[C@]21C 39137781 XGRBHDJWRPUKMD-ORYQWCPZSA-N 346.467 3.706 0 30 EHAC biogenic O=C(O)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 66504 IOORWIDBOQBHEY-UHFFFAOYSA-N 339.420 3.659 0 30 EHAC S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2[nH]ccc2c1 81240 OHBNCZCEIRFRIH-UHFFFAOYSA-N 325.393 3.748 0 30 EHAC CCOC(=O)C1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1 154878 DBFOHVWMAATMLJ-UHFFFAOYSA-N 332.444 3.791 0 30 EHAC COc1ccc2c(SCc3nn[nH]n3)c(-c3ccccc3)[nH]c2c1 5733898 LWINWUPFKQISOL-UHFFFAOYSA-N 337.408 3.649 0 30 EHAC C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Nc1ccc(F)cc1F 155881 NZRUYAXFMIVBDN-JTQLQIEISA-N 331.322 3.734 0 30 EHAC CCOC(=O)c1c(N2C(=O)CCC2=O)sc(C)c1-c1ccccc1 66525 ZYSWPWARZSDHNH-UHFFFAOYSA-N 343.404 3.554 0 30 EHAC C/C(=C\CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 692412922 UGOBZCCKLVQFSV-JLHYYAGUSA-N 337.375 3.556 0 30 EHAC CON=CC(=NNc1ccc(C)cc1)C(=O)c1ccc(Cl)cc1 254754804 ROMJTUCDKSVTCV-UHFFFAOYSA-N 329.787 3.931 0 30 EHAC CN(C)c1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C 152568 KWKYFQMJGFPMTR-UHFFFAOYSA-N 345.353 3.562 0 30 EHAC CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 117355922 WBCJCRHCNGJQOY-HOTGVXAUSA-N 348.443 3.749 0 30 EHAC Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)s2)cs1 66259 HZQASMURIVHYIG-UHFFFAOYSA-N 342.511 3.745 0 30 EHAC CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc(F)c(F)c2)cs1 113924 BZCWDGPKVWUEAE-UHFFFAOYSA-N 331.409 3.802 0 30 EHAC O=C(Nc1ccccc1)Nc1ccccc1C(=O)N[C@H]1CCSC1 141800 MBGYCKUMRFFRSJ-AWEZNQCLSA-N 341.436 3.566 0 30 EHAC CC(C)(C)OC(=O)N1C[C@H]2CCN(Cc3ccccc3)CC[C@@H]2C1 80828496 NFCCHLCFZOMAIC-QZTJIDSGSA-N 330.472 3.766 0 30 EHAC Cc1cccc(NN=C(C=O)C(=O)c2ccc(Br)cc2)c1 254498311 AFWHSCXDFCWFOK-UHFFFAOYSA-N 345.196 3.607 0 30 EHAC C[C@@H](NC(=O)OC(C)(C)C)c1cn2cccc(Br)c2n1 2265385054 SWXAZDNRJYCGAW-SECBINFHSA-N 340.221 3.683 0 30 EHAC COC(OC)c1ccc2c(N)c(C(=O)c3ccc(C)cc3)sc2n1 123529 RCLKPIZQUZLHDO-UHFFFAOYSA-N 342.420 3.709 0 30 EHAC Clc1ccc(-c2noc(CSC3=NC[C@@H]4CCC[C@@H]4N3)n2)cc1 137824 SFJSSMLTPZMPFS-AAEUAGOBSA-N 348.859 3.751 0 30 EHAC C[C@@H](N(C(=O)c1ccc(O)cc1)c1ccc(O)cc1)C(F)(F)F 33902547 UJKSJSQTSDKXPD-SNVBAGLBSA-N 325.286 3.695 0 30 EHAC O=C(O)c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)(F)Cl 82160229 CNQOGLFQRUQWHK-UHFFFAOYSA-N 340.635 3.877 0 30 EHAC in-vitro C=CC[C@@]1(c2ccccc2)C(=O)N(Cc2ccccc2)C(=O)N=C1O 1855468 OSAVECUEMKXBPU-FQEVSTJZSA-N 334.375 3.619 0 30 EHAC O=C(NC(=O)c1ccc(Cl)cc1)Nc1ccc(-c2cnco2)cc1 143387 UKQHTPOPLWVRHI-UHFFFAOYSA-N 341.754 3.957 0 30 EHAC Cc1ccc(F)cc1NC(=O)N1c2ccccc2NC(=O)C[C@H]1C 155870 YJSDYMAQRHEBGF-GFCCVEGCSA-N 327.359 3.903 0 30 EHAC CC[C@H](CC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1cccc(N)c1 98091953 RHHQJRJVLJCKLK-RDTXWAMCSA-N 338.407 3.873 0 30 EHAC CCOC(=O)C1CCN(Cc2csc(-c3cccs3)n2)CC1 154140 CMOYLLGMIOZGPU-UHFFFAOYSA-N 336.482 3.647 0 30 EHAC COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)/C=C/c1ccccc1 4212527 NKPPORKKCMYYTO-DHZHZOJOSA-N 349.386 3.939 0 30 EHAC in-man O=C(NC(=O)N1CCc2ccccc21)c1c(Cl)cccc1Cl 167735 GSUBFBSOORRCIH-UHFFFAOYSA-N 335.190 3.906 0 30 EHAC COc1ccc(Cl)cc1NC(=O)C(=S)NC1CCCCC1 172889 KSJVWHWSZUFQFC-UHFFFAOYSA-N 326.849 3.537 0 30 EHAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(c2ccc(Br)cc2)C1 100183820 WOQMCSFUXGBWJV-LRDDRELGSA-N 338.245 3.958 0 30 EHAC Cn1nc(C2CC2)cc1NC(=O)COc1ccc(Cl)cc1Cl 4334577 HITCWNFMKDWJCI-UHFFFAOYSA-N 340.210 3.622 0 30 EHAC COC(=O)CCCCCCCC(=O)Nc1ccc(OC)c(OC)c1 4390357 SKJOXLYSPIGDLM-UHFFFAOYSA-N 337.416 3.546 0 30 EHAC COc1ccc(-n2ncc(C(=O)Nc3ccc(F)cc3)c2C)cc1 148080 BXQCCQODFPYUHY-UHFFFAOYSA-N 325.343 3.581 0 30 EHAC CSc1cc(C(C)(C)C)nn1S(=O)(=O)c1ccc(Cl)cc1 142013 PPYFCOYOIOVYSV-UHFFFAOYSA-N 344.889 3.793 0 30 EHAC CC(C)(C)OC(=O)/N=c1/[nH]cc(-c2ccc(Br)cc2)[nH]1 1438941 LAVSOIYMEDMSIM-UHFFFAOYSA-N 338.205 3.608 0 30 EHAC Fc1ccc(-c2nnnn2-c2ccccc2C(F)(F)F)c(F)c1 77816 GKNMBVODJBOFNW-UHFFFAOYSA-N 326.228 3.626 0 30 EHAC CN1CCC[C@@H]([C@](C)(O)c2cccc(OCc3ccccc3)c2)C1 526059861 YEKLBLNXRJVOCU-TZIWHRDSSA-N 325.452 3.815 0 30 EHAC CC(C)c1ccc(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)cc1 97259 ABEHQWDSRQMUSQ-QGZVFWFLSA-N 340.448 3.816 0 30 EHAC COc1cccc(Cc2nnc(S)n2-c2ccc(Cl)cc2)c1 158358 ZYUUGRITPKVYDQ-UHFFFAOYSA-N 331.828 3.809 0 30 EHAC O=C(O)c1ccccc1Nc1cc(C(F)(F)F)ccc1C(=O)O 3630932 OFIKQKCNUVWFGP-UHFFFAOYSA-N 325.242 3.845 0 30 EHAC S=C(NCCCn1ccnc1)Nc1cc(Cl)ccc1Cl 3046821 XMJNRTDSBPHWBY-UHFFFAOYSA-N 329.256 3.567 0 30 EHAC COC(=O)c1snc(-c2c(Cl)cccc2Cl)c1C(=O)OC 76417 JHGVZWXNSZFNPX-UHFFFAOYSA-N 346.191 3.690 0 30 EHAC CNC(=O)n1ccc(-c2sc(SC)c3c2CC(C)(C)CC3=O)n1 36048348 RBFGJJCCPRYCRN-UHFFFAOYSA-N 349.481 3.676 0 30 EHAC O=C(c1ccccc1)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3 136038799 DGJJSADMDWUKOJ-UHFFFAOYSA-N 345.398 3.723 0 30 EHAC O=C(O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1 45259884 WAYZFSAJPAKLSW-UHFFFAOYSA-N 342.358 3.899 0 30 EHAC CCCCCCCCCCCC[C@H](O)C[S@](=O)CCC(=O)O 111897059 YWKGUDHHIUFKAS-AOMKIAJQSA-N 334.522 3.882 0 30 EHAC C[C@H](O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351621 FJXWUZSQIICOQY-WMHPJPTMSA-N 336.516 3.502 0 30 EHAC Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(C)o1 148141 GYGZOFRWARSBHX-UHFFFAOYSA-N 334.803 3.639 0 30 EHAC COc1cc2c(cc1OC)[C@@H](C)N(C(=O)Nc1ccc(F)cc1)CC2 152625 IIGTWKHFWCOYGP-GFCCVEGCSA-N 344.386 3.994 0 30 EHAC CC(C)(C)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 127234 NSNDLPGVKNDSNR-UHFFFAOYSA-N 337.876 3.644 0 30 EHAC C[C@]1(CN2CCCCC2)C(=O)N(Cc2ccccc2)c2ccccc21 2009446 XDCVNPVMSKURFC-JOCHJYFZSA-N 334.463 3.977 0 30 EHAC CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C1 136764595 OMHPLGFNDAFVRP-LWYCANNGSA-N 333.516 3.895 0 30 EHAC Cc1nnsc1-c1onc(C)c1C(=O)Nc1ccc(Cl)cc1 122442 WRRDAWNZADTWBV-UHFFFAOYSA-N 334.788 3.716 0 30 EHAC C[C@H]1c2ccsc2CCN1C(=O)NC(=O)c1ccc(Cl)cc1 143373 WGQINEYXJOMCCW-JTQLQIEISA-N 334.828 3.871 0 30 EHAC Cc1ccc([C@@H]2SCC(=O)N2c2ccc(Br)cc2)cn1 1045892 VSQZPQSHOFMKJN-HNNXBMFYSA-N 349.253 3.931 0 30 EHAC Cc1nc2ccc(NC(=O)c3cccc4nsnc34)cc2s1 12340982 KJJJVVFRAOKGAD-UHFFFAOYSA-N 326.406 3.862 0 30 EHAC COc1ccc(NC(=O)c2cc(OC)ccc2Br)cc1 75292 OCBVZNKABRNWBR-UHFFFAOYSA-N 336.185 3.719 0 30 EHAC NC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cccs1 117141 GUSJRDILRJKIRO-UHFFFAOYSA-N 328.418 3.828 0 30 EHAC CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21 95347731 LCLMXOMQRUJOBB-FGTMMUONSA-N 330.472 3.812 0 30 EHAC COc1ccc(CCN[C@H](C)COc2c(C)cccc2C)cc1OC 6071740 MXFHZPNMOBHODH-QGZVFWFLSA-N 343.467 3.920 0 30 EHAC in-vitro CC(C)=CCC(=O)[C@H](C)CCC[C@@]1(C)O[C@H]1CC/C(=C/CO)CO 223754153 HAEAVKBVZVAUFR-VUSGZAGNSA-N 338.488 3.567 0 30 EHAC CCOC(=O)c1sc2nc(-c3ccccc3OCC)cn2c1C 40437604 CPHYUPHUVLDPPU-UHFFFAOYSA-N 330.409 3.947 0 30 EHAC OCCCN1CC[C@@H](Cc2ccccc2)C[C@H]1Cc1ccc(O)cc1 2265362245 SIYNZLKFXPAKEL-LEWJYISDSA-N 339.479 3.640 0 30 EHAC Cc1nc2ccccn2c1-c1ccnn1C(=O)c1ccc(Cl)cc1 123937 KARQHSNUAMRUHN-UHFFFAOYSA-N 336.782 3.848 0 30 EHAC O=C(O)[C@H]1[C@@H](c2ccccc2)CCCN1C(=O)OCc1ccccc1 725262394 VRCLCIGJFXSJBZ-QZTJIDSGSA-N 339.391 3.656 0 30 EHAC O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1 15919707 MRLIOQZNRWLXQD-UHFFFAOYSA-N 348.276 3.943 0 30 EHAC CCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)OCCN 111902164 ZAWTZNFCJOLJOO-SIFUEBAJSA-N 327.465 3.666 0 30 EHAC C[C@]12Cc3c(O)n[nH]c3C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 96030230 SWPAIUOYLTYQKK-PREMSHHXSA-N 344.499 3.824 0 30 EHAC in-vitro CC(C)=CC[C@]1(CCC(C)C)C(=O)C(=O)[C@H](C(=O)CC(C)C)C1=O 100054567 VGRWQGHARVEJOL-OXJNMPFZSA-N 334.456 3.718 0 30 EHAC CCOc1ccc(C=CC(=O)NCCc2c[nH]c3ccccc23)cc1 2265279656 NLRZDTXWIAIDEC-UHFFFAOYSA-N 334.419 3.939 0 30 EHAC CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265351799 SEPTUUZCQJZKSS-YQYWIAHVSA-N 333.516 3.895 0 30 EHAC O=C1c2ccccc2C(=O)N1c1snnc1-c1ccc(Cl)cc1 158048 GMSOBKCDZYRSCS-UHFFFAOYSA-N 341.779 3.659 0 30 EHAC CC(C)(C)OC(=O)NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1 224913913 IHQSWPOUPYXQNN-ZGUYJTEBSA-N 330.472 3.968 0 30 EHAC O=C(COc1ccc(C2=NCCS2)cc1)Nc1ccc(Cl)cc1 121064 YZFIDOYQJCESPN-UHFFFAOYSA-N 346.839 3.851 0 30 EHAC CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 5167152 BOZZHCVRWNSXMR-QOJGXCKPSA-N 330.468 3.694 0 30 EHAC biogenic CC(C)(C)OC(=O)N1CCN[C@H](c2ccccc2C(F)(F)F)C1 95642309 KAFAVBCMBMIRBY-ZDUSSCGKSA-N 330.350 3.587 0 30 EHAC FC(F)(F)c1cnc(NN2[C@@H]3CS[C@@H]2CS3)c(Cl)c1 100374249 VLZOWCSSZQQTMU-OCAPTIKFSA-N 327.784 3.529 0 30 EHAC CCN(CC)C[C@@H]1COC(Cc2ccccc2)(Cc2ccccc2)O1 1855091 CLWITICGDCEUFI-OAQYLSRUSA-N 339.479 3.925 0 30 EHAC CCN(C)CCN(Cc1ccc(Br)cc1)c1ccccn1 2009951 CVDWZZYMAPXHMF-UHFFFAOYSA-N 348.288 3.802 0 30 EHAC O=C(Cn1ccc(C(F)(F)F)n1)Nc1cccc(C(F)(F)F)c1 117305 JYJGPUXMYOMYTD-UHFFFAOYSA-N 337.223 3.559 0 30 EHAC Cc1cc(C)cc(NC(=O)N(CCC(=O)O)Cc2ccccc2)c1 152589 GMXJXVXIBCKKHE-UHFFFAOYSA-N 326.396 3.812 0 30 EHAC CN(Cc1cc2cccnc2s1)C(=O)c1cccc2nsnc12 12366649 QUGLFBPYYHEGMV-UHFFFAOYSA-N 340.433 3.573 0 30 EHAC Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=[N+]([O-])C2 22054580 FIDBLKWFRFIVLJ-UHFFFAOYSA-N 341.773 3.835 0 30 EHAC in-vitro CC[C@@]12C=C(C(=O)OC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 30726751 OZDNDGXASTWERN-CTNGQTDRSA-N 336.435 3.758 0 30 EHAC biogenic,in-man CN1[C@H]2CC[C@H]1CC(NC(=O)CSc1ccc(C(C)(C)C)cc1)C2 100243925 QXYGTAJSFXFZEM-IRXDYDNUSA-N 346.540 3.818 0 30 EHAC S=C(Nc1ccccc1)N1CCN(CC=Cc2ccccc2)CC1 2265241344 TZTGPKPSFAHZFS-UHFFFAOYSA-N 337.492 3.714 0 30 EHAC CCOC(=O)[C@H]1C[C@H]1c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2 953019141 VGAWTMNVOQFXTL-IRXDYDNUSA-N 345.439 3.646 0 30 EHAC O=C(OC[C@@H]1CC(c2ccccc2)=NO1)c1ccc2ccccc2n1 156748 WJMKXKGECFDXDE-INIZCTEOSA-N 332.359 3.585 0 30 EHAC Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)cc1F 129861 NLPSIBIGCGHVDC-UHFFFAOYSA-N 331.412 3.612 0 30 EHAC O=C(OCc1ccccc1)n1ccc2c(Br)ccnc21 230817506 BKGBIPRQGVMMKN-UHFFFAOYSA-N 331.169 3.984 0 30 EHAC O=c1[nH]nc(Sc2ccc(C(F)(F)F)cn2)n1C1CCCCC1 122201 FVWMZFJNAPUQSY-UHFFFAOYSA-N 344.362 3.642 0 30 EHAC Brc1ccc(N/C=C\c2nnnn2-c2ccccc2)cc1 100056636 XVZQODOGNWLPID-KHPPLWFESA-N 342.200 3.508 0 30 EHAC Cc1cc(N2CCN(CC(=O)c3ccccc3)CC2)c2ccccc2n1 35590070 PJGNPPUPBSZDLY-UHFFFAOYSA-N 345.446 3.548 0 30 EHAC CC(C)(C)OC(=O)N1CC[C@H](c2cccc(C(F)(F)F)c2)C(=O)C1 71790575 JAIKJLZAQPHIEO-CYBMUJFWSA-N 343.345 3.999 0 30 EHAC C/C=C(/C)C(=O)O[C@@H]1C=C(C)CC[C@]2(O)[C@@H](C(C)C)CC(=O)[C@]12C 95618492 IVSKJBHOJBAMEK-PLZRYLHISA-N 334.456 3.587 0 30 EHAC endogenous,in-man Cn1ncc(Br)c1NC(=O)Nc1cccc2ccccc12 4324141 UDYRMIMHZZTECC-UHFFFAOYSA-N 345.200 3.980 0 30 EHAC OCCN1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1Cl 13468796 SLPCVHWKYSDFHM-APWZRJJASA-N 326.827 3.656 0 30 EHAC CC(=NNc1ccc(Cl)cc1)C(=NO)C(=O)Nc1ccccc1 254683027 OCSXNUCRKIXDNA-UHFFFAOYSA-N 330.775 3.597 0 30 EHAC O=C(O)C[C@@H](CC(=O)Nc1ccc2ccccc2n1)c1ccccc1 152826 PLRALSVBRIVBCP-MRXNPFEDSA-N 334.375 3.822 0 30 EHAC CC[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)c3ccccc3)ccc21 5955467 HPMVTNFKTQNABE-UHFFFAOYSA-N 328.457 3.935 0 30 EHAC FC(F)(F)c1ccc(CN2CCCN(Cc3ccccc3)CC2)cn1 19615556 SPOOITWAPWSPRX-UHFFFAOYSA-N 349.400 3.808 0 30 EHAC O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@H]1CC[C@H]1C(=O)O 117963 OIDOYFPJSCJXLV-NKWVEPMBSA-N 342.829 3.574 0 30 EHAC O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CC=CCC1 79136 VZMLPZUKGUNZEM-UHFFFAOYSA-N 326.632 3.597 0 30 EHAC CCOC(=O)C1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 154277 OYDQFMWVDZRDMW-UHFFFAOYSA-N 345.226 3.800 0 30 EHAC Cc1cc(N2C(=O)CS[C@@H]2c2cccnc2)ccc1Br 69889 MJGBOJFVBAPFNH-OAHLLOKOSA-N 349.253 3.931 0 30 EHAC O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(F)cc1Cl 119622 ORUNDBNCQYLJHJ-UHFFFAOYSA-N 340.788 3.763 0 30 EHAC CCOC(=O)c1c(C)cc(F)c(Br)c1Br 238856603 WLNCTJKDEHMFRH-UHFFFAOYSA-N 339.986 3.836 0 30 EHAC CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265351797 SEPTUUZCQJZKSS-CYQKWTRHSA-N 333.516 3.895 0 30 EHAC CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 13547902 NFVCQZNBRFPYOP-SVCXGJEXSA-N 334.500 3.566 0 30 EHAC Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(N)n1 121334 SVUIYNKSDCANAY-UHFFFAOYSA-N 332.816 3.723 0 30 EHAC O=C(N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cncc(Br)c1 2265340010 ZZAVMUUVTVJDNX-BZQOWKENSA-N 335.245 3.543 0 30 EHAC CCOC(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C)ccc1O 3602570 WCOUDZCAJTZYGJ-UHFFFAOYSA-N 333.771 3.783 0 30 EHAC Cc1cccc(Nc2c(C(=O)N3CCOCC3)cnc3ccccc23)c1 17135412 QQAFXPLUSPGLHQ-UHFFFAOYSA-N 347.418 3.759 0 30 EHAC CC(C)(C)OC(=O)N1CCC(CC(=O)O)(Cc2ccccc2)CC1 38329976 LXSVICVAQUQKMB-UHFFFAOYSA-N 333.428 3.721 0 30 EHAC CC(C)=CC[C@@]1(CCC(C)C)C(=O)C(=O)[C@H](C(=O)CC(C)C)C1=O 100054569 VGRWQGHARVEJOL-JXFKEZNVSA-N 334.456 3.718 0 30 EHAC C[S@@](=O)CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 74751 UCRPAYJRXYVEPQ-FQEVSTJZSA-N 329.248 3.608 0 30 EHAC CCCc1c(C(=O)NC2Cc3ccccc3C2)cnn1-c1ccccc1 147300 SGRDESXKYWGZFD-UHFFFAOYSA-N 345.446 3.722 0 30 EHAC C=Cc1c(S(C)(=O)=O)sc(NC(=O)Nc2ccccc2)c1C 125896 YJCQZQKTKRPGEZ-UHFFFAOYSA-N 336.438 3.747 0 30 EHAC Clc1ccc(-c2noc(CSC3=NC[C@@H]4CCC[C@H]4N3)n2)cc1 137822 SFJSSMLTPZMPFS-WCQYABFASA-N 348.859 3.751 0 30 EHAC O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1ccccc1 118276 VGIUPJLKPHUSBX-UHFFFAOYSA-N 347.296 3.685 0 30 EHAC COc1ccc(N=Cc2cc(Br)cc(OC)c2O)cc1 254734058 QBLMGXPPMFLDIT-UHFFFAOYSA-N 336.185 3.923 0 30 EHAC COCc1cc(C(=O)Nc2ccc(Cl)cc2)cc2c1OCOC2 109601 CTQLFDYNXJDBKW-UHFFFAOYSA-N 333.771 3.605 0 30 EHAC O=C(c1ccc(Cl)cc1)N1CCN(CC=Cc2ccccc2)CC1 2265241341 NKOTUQPBTKXMQO-UHFFFAOYSA-N 340.854 3.811 0 30 EHAC Cc1cc(C)c(-n2nnnc2SCC(=O)c2cccs2)c(C)c1 66274 JEHXXULPAFQKFK-UHFFFAOYSA-N 344.465 3.624 0 30 EHAC O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C(F)(F)F 110246 BWKNGHXSEAOHIK-AWEZNQCLSA-N 332.325 3.978 0 30 EHAC CC(C)(C)OC(=O)N1CCN[C@@H](c2ccccc2C(F)(F)F)C1 95642310 KAFAVBCMBMIRBY-CYBMUJFWSA-N 330.350 3.587 0 30 EHAC Cc1ccc2sc(C3=NN(C)[C@](O)(C(F)(F)F)C3)c(C)c2c1 114988 JTGUHEKNUCMFHZ-CQSZACIVSA-N 328.359 3.809 0 30 EHAC CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(c2ccc(Br)cc2)C1 90549396 WOQMCSFUXGBWJV-WBMJQRKESA-N 338.245 3.958 0 30 EHAC O=C(NC(=S)Nc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 119963 AYHGTLPYZSNTJU-UHFFFAOYSA-N 342.317 3.971 0 30 EHAC COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCO 2048464836 ANLIWBJMRQBWBM-UHFFFAOYSA-N 348.446 3.815 0 30 EHAC CCOC(=O)CCS[C@@H](C(=O)OCC)c1ccccc1Cl 201152774 SEZKIPMURWIDNT-CQSZACIVSA-N 330.833 3.631 0 30 EHAC CNC(=O)c1cc(C)ccc1Sc1ccccc1COC(C)=O 86248 TVZDNXDTJHBLIJ-UHFFFAOYSA-N 329.421 3.569 0 30 EHAC FC(F)c1ccc(Br)cc1I 238694537 LPPYTKKTMBAPJR-UHFFFAOYSA-N 332.913 3.991 0 30 EHAC COC(=O)c1sccc1NC(=S)Nc1ccccc1Cl 80295 CINHQPIIFBCDPC-UHFFFAOYSA-N 326.830 3.997 0 30 EHAC Cc1nc2c(=O)n(-c3c(Cl)cccc3Cl)nc(C)c2s1 123838 DLEGIJYNEUMSCE-UHFFFAOYSA-N 326.208 3.766 0 30 EHAC O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1F 171828 SWGPFXPNNUJSBJ-UHFFFAOYSA-N 326.755 3.745 0 30 EHAC CCOC(=O)C(=Cc1cc2ccc(C)cc2nc1Cl)C(=O)OCC 32099775 PUCDDTPPIVZLDL-UHFFFAOYSA-N 347.798 3.706 0 30 EHAC CC(C)(C)OC(=O)N[C@@H](CCc1cccc2ccccc12)C(=O)O 59902265 NJBRIISKLYUGBL-INIZCTEOSA-N 329.396 3.750 0 30 EHAC COc1ccc(-c2nc(-c3ccc(-c4csnn4)cc3)no2)cc1 106775 HEYFDVJKAAFUDQ-UHFFFAOYSA-N 336.376 3.931 0 30 EHAC C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@]3(F)C(=O)C[C@@]21C 96327853 JCWFUXZGBIJXTA-IUQYBBCHSA-N 336.447 3.620 0 30 EHAC COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccc(F)cc1)CC2 152611 BBLLCCNALDOTPE-GFCCVEGCSA-N 329.371 3.602 0 30 EHAC COc1cc(/C=C/C(=O)Nc2ccc(F)cc2)cc(OC)c1OC 164761 ZAIXVXSJMDSANC-RUDMXATFSA-N 331.343 3.503 0 30 EHAC CCCCc1ccc(NC(=O)CSc2nnc(N)s2)c(C)c1 3138530 IUUBAKBTPHZCAO-UHFFFAOYSA-N 336.486 3.502 0 30 EHAC O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1ccccc1 4336806 YERUUUCANGADLI-UHFFFAOYSA-N 328.843 3.734 0 30 EHAC O=C(N[C@@H](CC1CCCCC1)[P@@H](=O)O)OCc1ccccc1 59797715 HABFEGVPNIRRSB-OAHLLOKOSA-N 325.345 3.676 0 30 EHAC COc1ccc2[nH]c(-c3ccccc3)c(SCc3nn[nH]n3)c2c1 5733904 WEQMYCFJMCFAAT-UHFFFAOYSA-N 337.408 3.649 0 30 EHAC COc1c(C(C)C)cc(O)c2c1CC[C@@H]1[C@@](C)(CO)C(=O)CC[C@@]21C 14774523 XGRBHDJWRPUKMD-ZLGUVYLKSA-N 346.467 3.706 0 30 EHAC biogenic C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Nc1ccc(F)cc1F 155882 NZRUYAXFMIVBDN-SNVBAGLBSA-N 331.322 3.734 0 30 EHAC COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CC[C@@H](C(=O)O)C1 2008674 ZNHCPKKNDKCPDG-CQSZACIVSA-N 349.386 3.528 0 30 EHAC in-man C[C@@H]1CCc2c(sc3[nH]c(=O)n(-c4ccc(Cl)cc4)c(=O)c23)C1 154678 DJUXUDAICCBNIY-SECBINFHSA-N 346.839 3.519 0 30 EHAC CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]2OC(=O)CCC/C=C\C[C@@H]21 223540976 ZVWMOTMHZYWJPF-JZFBHDEDSA-N 336.472 3.523 0 30 EHAC CC(C)(C)OC(=O)N1CC(n2nccc2-c2cc(Cl)ccc2O)C1 115223487 LLPJRGJXEDIULM-UHFFFAOYSA-N 349.818 3.701 0 30 EHAC CCCC[C@H]1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OC(C)(C)C 31597323 PRGMGHRCXVBSGZ-AWEZNQCLSA-N 337.460 3.849 0 30 EHAC CC(C)(C)OC(=O)N1CC[C@@H](N)c2cc(Br)ccc21 238102792 DFNQXMOSEUPBIY-LLVKDONJSA-N 327.222 3.594 0 30 EHAC O=C(CSc1nc2ccccc2c(=O)[nH]1)c1cc2ccccc2o1 70064 WREXXVBJCLSNOB-UHFFFAOYSA-N 336.372 3.644 0 30 EHAC CSc1ccc(OS(=O)(=O)c2ccc(C)c(F)c2C)cc1 3170812 NZILBYMPUBUCKW-UHFFFAOYSA-N 326.414 3.932 0 30 EHAC O=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 150859 GJVICDICBOISAR-UHFFFAOYSA-N 329.196 3.528 0 30 EHAC CCOC(=O)/C=C(\C)Nc1cccc(N/C(C)=C/C(=O)OCC)c1C 3078910 UZKBPCLGDZMOHE-PHEQNACWSA-N 346.427 3.753 0 30 EHAC COC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)C(F)(F)F 81901 YRKMNJMCAVVOAR-UHFFFAOYSA-N 347.289 3.842 0 30 EHAC O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1F 155396 JIPIFKSKAOFQMK-UHFFFAOYSA-N 334.416 3.617 0 30 EHAC COc1ccc(-n2ncc(NC(=O)NCc3cccs3)c2C)cc1 159412 FKZDIGXCEHWNBK-UHFFFAOYSA-N 342.424 3.573 0 30 EHAC OCCN1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl 4389018 SLPCVHWKYSDFHM-QFBILLFUSA-N 326.827 3.656 0 30 EHAC CCn1nc(C)c(Br)c1-c1nc(-c2cccs2)no1 114305 KYNHDBSRKVXKDU-UHFFFAOYSA-N 339.218 3.752 0 30 EHAC O=C(Nc1ccccc1)OCCOc1cc(C(F)(F)F)ccn1 3119143 BCPQCNDFFAWFGH-UHFFFAOYSA-N 326.274 3.728 0 30 EHAC Cc1cc(Cl)c(S(=O)(=O)O)cc1/N=N/c1ccc(O)cc1O 111906351 PSQSFDFICIWXQA-FOCLMDBBSA-N 342.760 3.722 0 30 EHAC CCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)OCCN 111902161 ZAWTZNFCJOLJOO-OFAQMXQXSA-N 327.465 3.666 0 30 EHAC CCN(CC)C[C@H](OC(=O)COc1ccccc1)c1ccccc1 1851677 CVCXIYCXWCQXPZ-IBGZPJMESA-N 327.424 3.692 0 30 EHAC COC(=O)c1ccc2c(c1)C[C@H](c1ccccc1Br)O2 22003028 VWHHWLMRPXKRKT-OAHLLOKOSA-N 333.181 3.912 0 30 EHAC O=C1c2ccccc2C(=O)N1CCc1cc(Cl)c(O)c(Cl)c1 90660381 RUKPJKCJRIKFSV-UHFFFAOYSA-N 336.174 3.538 0 30 EHAC CCOP(=O)(OCC)C(CCCO)P(=O)(OCC)OCC 34549939 UADQNGBXPIXCSQ-UHFFFAOYSA-N 346.297 3.617 0 30 EHAC Nc1ccccc1CNC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 725712357 ADULPQPLEFQDBA-UHFFFAOYSA-N 325.799 3.847 0 30 EHAC Cc1ccc([C@@H](C(=O)O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 260085469 WGRSGHFDBAZMTQ-MRXNPFEDSA-N 333.428 3.810 0 30 EHAC O=C1C[C@@H](SCc2ccc(Cl)cc2)C(=O)N1c1ccccc1 100971 CWIUWNSEMRYOEK-OAHLLOKOSA-N 331.824 3.905 0 30 EHAC S=C(NCCc1ccncc1)Nc1cc(Cl)ccc1Cl 151109 NHYYQGVSUSPLJG-UHFFFAOYSA-N 326.252 3.918 0 30 EHAC Cc1ccc(OC(=O)c2sc3nc(C(F)(F)F)nn3c2C)cc1 124291 RXARJAXBSMERJU-UHFFFAOYSA-N 341.314 3.646 0 30 EHAC Cc1nc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2o1 172221 LUOADOODLAMDRT-UHFFFAOYSA-N 329.743 3.752 0 30 EHAC O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1Oc1ccccc1 153804 RHXHQPNVXBHYHZ-UHFFFAOYSA-N 348.358 3.897 0 30 EHAC C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1 159357 WFFRNIYLBFTANS-JTQLQIEISA-N 343.254 3.561 0 30 EHAC O=C(NC(=O)c1sc2ccccc2c1Cl)c1ccccc1O 157013 PMEDFKUWHPTEAE-UHFFFAOYSA-N 331.780 3.831 0 30 EHAC Cc1nc(NCC2CCCCC2)c2nnn(Cc3ccccc3)c2n1 33904774 ZQNLTUMGJYYUBS-UHFFFAOYSA-N 336.443 3.570 0 30 EHAC O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccc(F)cc1 172915 YLIVNGWZDYQKEV-UHFFFAOYSA-N 330.306 3.970 0 30 EHAC CN(C(=O)OC(C)(C)C)[C@H](Cc1ccc2ccccc2c1)C(=O)O 2569510 WTGCDTYRZPRKIL-MRXNPFEDSA-N 329.396 3.702 0 30 EHAC CC(C)=CCC(=O)[C@H](C)CCC[C@]1(C)O[C@H]1CC/C(=C/CO)CO 223754269 HAEAVKBVZVAUFR-GAANJUGWSA-N 338.488 3.567 0 30 EHAC COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/C=C/[N+](=O)[O-] 91297024 CCYVRDYAEDJRRD-VVLLFNJHSA-N 338.407 3.789 0 30 EHAC Oc1ccc(CCc2n[nH]c(=S)n2CCc2ccccc2)cc1 150168 XTVRLXINWABNSK-UHFFFAOYSA-N 325.437 3.674 0 30 EHAC O=C(NC1(C(=O)O)CC=CC1)OCC1c2ccccc2-c2ccccc21 113262272 RZFNMRYHBVHKKF-UHFFFAOYSA-N 349.386 3.699 0 30 EHAC Cc1cc(C)cc(NC(=S)NCCCNC(=O)OC(C)(C)C)c1 3078873 PDKRCVZAXAKULW-UHFFFAOYSA-N 337.489 3.505 0 30 EHAC CC1=C(C)C[C@@H](C(=O)NCc2c(F)cccc2Cl)[C@H](C(=O)O)C1 119094 GMZWWZZYRIUHQM-VXGBXAGGSA-N 339.794 3.543 0 30 EHAC Brc1ncccc1C(Br)Br 218991845 AMBNNMHUQYTFNR-UHFFFAOYSA-N 329.817 3.633 0 30 EHAC CC(C)c1ccc(NC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1 126969 KRHSIRWKVLUHBT-UHFFFAOYSA-N 338.329 3.629 0 30 EHAC O=C(CSc1nccc(-c2ccco2)n1)Nc1ccc(F)cc1F 172384 JLKLKQCWLQTSAK-UHFFFAOYSA-N 347.346 3.746 0 30 EHAC Clc1cc2nc(Cl)c(I)n2cc1Cl 44138828 VJLMFIOCNLMYFY-UHFFFAOYSA-N 347.370 3.899 0 30 EHAC CCNC(=O)c1ccccc1Sc1ccccc1COC(C)=O 133965 SKUPOSXCSDDOMD-UHFFFAOYSA-N 329.421 3.651 0 30 EHAC Clc1ccc(-c2noc(CSC3=NC[C@H]4CCC[C@H]4N3)n2)cc1 3126495 SFJSSMLTPZMPFS-DGCLKSJQSA-N 348.859 3.751 0 30 EHAC CC(C)(C)OC(=O)c1cc(Br)cnc1N1CCCCC1 725328077 VUPBSEIUWNVQKP-UHFFFAOYSA-N 341.249 3.790 0 30 EHAC O=C(c1ccccc1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21 33479662 DQUSUZKQVRQLKS-JXFKEZNVSA-N 331.371 3.977 0 30 EHAC COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)(C)C 96347677 ZCVLTLFECSNCOP-LJQANCHMSA-N 336.435 3.903 0 30 EHAC O=C(CSc1nnc(-c2cnccn2)s1)c1ccc(Cl)cc1 127613 RGCRCAVFSFVMGT-UHFFFAOYSA-N 348.840 3.624 0 30 EHAC COc1ccc(-c2[nH]c3ccccc3c2SCc2nn[nH]n2)cc1 5733546 ICFDLMBBOSYVGG-UHFFFAOYSA-N 337.408 3.649 0 30 EHAC CC(C)C(=O)OC[C@@H]1[C@H](COC(=O)C(C)C)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 585139031 YJWUPTQDYZNFDR-SJUNHDGSSA-N 336.472 3.683 0 30 EHAC O=C(Nc1ccc2c(c1)OCCO2)c1csc(-c2cccs2)n1 153814 SBNJUYSMHHWRNF-UHFFFAOYSA-N 344.417 3.895 0 30 EHAC CN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccccn2)s1 154850 ZOXPTDZGTVHLDO-UHFFFAOYSA-N 336.482 3.763 0 30 EHAC CN(C)c1cccc2c(S(=O)(=O)Oc3ccccc3)cccc12 32209633 YWDZXOMXNXGRJS-UHFFFAOYSA-N 327.405 3.674 0 30 EHAC CCN(CC)CCOc1c(C)cccc1C(=O)Nc1ccccc1 33650111 MUZXRBSINZLKEF-UHFFFAOYSA-N 326.440 3.968 0 30 EHAC CC(=O)S[C@@H](CNC(=O)OCc1ccccc1)c1ccccc1 38854175 OODWPFAMSOHECP-KRWDZBQOSA-N 329.421 3.934 0 30 EHAC CC1=CC[C@H](C(=O)O)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 39632466 QVKSDHWLOJFLMX-STQMWFEESA-N 328.195 3.989 0 30 EHAC CN(C)CCC[C@]1(O)c2ccccc2OCc2c1oc1ccccc21 38612016 APUUXJMNFYPFOE-NRFANRHFSA-N 337.419 3.903 0 30 EHAC CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1 115247246 RUKNPFBJQDRKIS-JKSUJKDBSA-N 333.428 3.590 0 30 EHAC O=C(C=Cc1ccccc1)NCCCCN1CCc2ccccc2C1 2265279526 GQPJBOOQHWEOKT-UHFFFAOYSA-N 334.463 3.655 0 30 EHAC CC(=O)Oc1ccccc1/C=C1/N=C(/C=C/c2ccccc2)OC1=O 70945 SIFXNNGHUHKEOY-AETJLUGGSA-N 333.343 3.622 0 30 EHAC CON=CC(=NNc1ccc(C)c(C)c1)C(=O)c1ccc(F)cc1 254737946 ABPSDKFOSSSAPG-UHFFFAOYSA-N 327.359 3.726 0 30 EHAC CSc1nc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1 110942 VRNCYTQULYTDQO-UHFFFAOYSA-N 343.161 3.897 0 30 EHAC O=C(CSC1=NN[C@@H](c2ccccn2)S1)c1ccc(Cl)cc1 4365852 DGPIOMURSNGZJY-CQSZACIVSA-N 349.868 3.957 0 30 EHAC CCCCCCCCCCCC[C@H](O)C[S@@](=O)CCC(=O)O 111897056 YWKGUDHHIUFKAS-KSFYIVLOSA-N 334.522 3.882 0 30 EHAC CNC(=S)N(Cc1cccnc1)Cc1cccc(Cl)c1Cl 77014 JQFVTZHGHZQXMI-UHFFFAOYSA-N 340.279 3.895 0 30 EHAC COc1ccc(-c2cc(C(=O)O)c3c(OC)cc(OC)cc3n2)cc1 12941683 FVQDITLBXMQADM-UHFFFAOYSA-N 339.347 3.626 0 30 EHAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(c2ccc(Br)cc2)C1 35304030 WOQMCSFUXGBWJV-BLLLJJGKSA-N 338.245 3.958 0 30 EHAC Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CC(C)(C)CC(=O)O 154954 ZTTZBWMFYNGJFG-UHFFFAOYSA-N 349.818 3.570 0 30 EHAC CC(C)(C)C(=O)OCc1nc(-c2ccc3c(c2)OCCO3)cs1 156534 NUMVDKJUAHFBSR-UHFFFAOYSA-N 333.409 3.671 0 30 EHAC O=C(NC(=O)c1ccc(F)c(Cl)c1)Nc1ccc(F)cc1F 166388 PSLFXOMWFJSLGV-UHFFFAOYSA-N 328.677 3.719 0 30 EHAC CSc1ncccc1C(=O)N=[S@@](C)(=O)c1ccc(Cl)cc1 100218563 FEKREAUJZDPKOL-NRFANRHFSA-N 340.857 3.754 0 30 EHAC O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(-c2ccno2)s1 12368964 FWIAEYQNEQAYLM-UHFFFAOYSA-N 341.797 3.824 0 30 EHAC CC[C@@H](Oc1ccc(Cl)cc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C 100043064 WTPAXDRULIZRDJ-YQFWSFKMSA-N 337.847 3.666 0 30 EHAC CCOc1ccc(C=CC(=O)Nc2ccc(OC)cc2OC)cc1 2265279579 AQVHZNFMKIMZIK-UHFFFAOYSA-N 327.380 3.754 0 30 EHAC Cc1cc(OS(=O)(=O)c2ccc(Cl)cc2)n(-c2ccccc2)n1 2158545 HICNGSDHWBTWLC-UHFFFAOYSA-N 348.811 3.602 0 30 EHAC CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 96085296 RCFJDVCRANOZEL-CEGNMAFCSA-N 330.468 3.838 0 30 EHAC in-vitro Cc1ccc(-c2oncc2C(=O)N2CCN(c3ccccc3)CC2)cc1 62632300 ASVMIGNYACWHPN-UHFFFAOYSA-N 347.418 3.612 0 30 EHAC CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CN(Cc3ccccc3)C[C@H]21 144531379 LCLMXOMQRUJOBB-KZNAEPCWSA-N 330.472 3.812 0 30 EHAC CCOC(=O)CCS[C@H](C(=O)OCC)c1ccccc1Cl 201152741 SEZKIPMURWIDNT-AWEZNQCLSA-N 330.833 3.631 0 30 EHAC O=C(Nc1ccc(OC(F)(F)F)cc1)NC1Cc2ccccc2C1 171401 IOAAWUOHCBSIGS-UHFFFAOYSA-N 336.313 3.874 0 30 EHAC Cc1cc(N2C(=O)CC3(CCCC3)CC2=O)ccc1Br 4371724 NXWDTVZWGXECDV-UHFFFAOYSA-N 336.229 3.971 0 30 EHAC CSc1ncccc1C1=N/C(=C\c2ccc(Cl)cc2)C(=O)O1 4693238 PVUIZIQROYZPHL-LCYFTJDESA-N 330.796 3.801 0 30 EHAC Cc1ccc(OC(=O)c2cc(Br)cc3c2OCC3)cc1 169134 OCNNWCNKMULWBT-UHFFFAOYSA-N 333.181 3.912 0 30 EHAC Cc1ccc2cccc(OS(=O)(=O)c3ccc(F)cc3F)c2n1 6500220 FIGNRNPLEWAPGZ-UHFFFAOYSA-N 335.331 3.589 0 30 EHAC CC(C)[C@H](C/C=C/Cl)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 26522416 NWTCPOLSDXHJJC-DAASWOGBSA-N 335.831 3.991 0 30 EHAC CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(N)c2)nc1C 40442817 RQDZYELGFUZPQX-UHFFFAOYSA-N 334.441 3.912 0 30 EHAC Cc1cccc(C)c1N(CCN1CCCC1)C(=O)Cc1ccccc1 2017421 BVJQBGAPSXRSRX-UHFFFAOYSA-N 336.479 3.975 0 30 EHAC O=C(COc1ccccc1)Nc1c(F)cc(Br)cc1F 138749 AWNGENYSRMUOOV-UHFFFAOYSA-N 342.139 3.745 0 30 EHAC O=c1oc2ccccc2n1CCc1nnc(-c2ccc(Cl)cc2)o1 4394494 GFIPQXLXPVCOJQ-UHFFFAOYSA-N 341.754 3.541 0 30 EHAC CC1(C)[C@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 100221960 ACAWGULOCOEAFW-PEYYIBSZSA-N 327.877 3.833 0 30 EHAC CCOC(=O)C1(c2ccccc2)CCN(CCc2ccccc2)CC1 1921 IUNKCJPURQMGKG-UHFFFAOYSA-N 337.463 3.826 0 30 EHAC in-man CCn1nc(C)c(Br)c1-c1nc(-c2cccc(C)c2)no1 114243 CVERACWNGFZGAJ-UHFFFAOYSA-N 347.216 3.999 0 30 EHAC O=C(CCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1 3613451 VRMXLTBRJQANCL-UHFFFAOYSA-N 337.463 3.758 0 30 EHAC CC(C)=CC[C@]1(CCC(C)C)C(=O)C(=O)[C@@H](C(=O)CC(C)C)C1=O 100054557 VGRWQGHARVEJOL-OXQOHEQNSA-N 334.456 3.718 0 30 EHAC CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)C(C)(C)C)cc2)c1C 109963 JUIPLTQWFBXKEJ-UHFFFAOYSA-N 343.427 3.650 0 30 EHAC COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2SC)cc1 170666 DOWAIIHZTWPTOC-UHFFFAOYSA-N 339.420 3.855 0 30 EHAC CC(C)[C@@H](Cc1ccc(I)cc1)OC(=O)O 604934874 GSAHUYHJQSJOPP-LLVKDONJSA-N 334.153 3.553 0 30 EHAC C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6037057 SCPADBBISMMJAW-OYMMSLOLSA-N 336.516 3.502 0 30 EHAC endogenous,in-man O=C(CC=NOCc1nnsc1Cl)c1sccc1Cl 254509319 SISQPWRSPHUKBX-UHFFFAOYSA-N 336.225 3.682 0 30 EHAC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NCCCO 6067728 FRZIQVNLLGECCX-MJCUULBUSA-N 329.484 3.589 0 30 EHAC CC(=O)Nc1ccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 70701 LRKRFOROSFQQLS-MHWRWJLKSA-N 340.766 3.643 0 30 EHAC CC1=CC[C@@H]2C(=O)N(c3ccc(Br)c(C)c3)C(=O)[C@H]2C1 100207648 WYZSCVXTSXZUDU-STQMWFEESA-N 334.213 3.603 0 30 EHAC CN1c2ccc(Cl)cc2C(c2ccccc2Cl)=NC[C@H]1CO 820 OOESZOOEEZGPST-LBPRGKRZSA-N 335.234 3.642 0 30 EHAC in-man O=C1OC(c2c(F)cccc2Cl)=N/C1=C/c1ccc2c(c1)OCO2 1045769 UNVRAJDARQYWOD-WUXMJOGZSA-N 345.713 3.552 0 30 EHAC O=c1cc(C(F)(F)F)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12 100232446 NTHFNFTWFOCLDZ-UHFFFAOYSA-N 347.218 3.727 0 30 EHAC CCN(C(=O)c1cc(F)ccc1Oc1cncnc1Cl)C(C)C 2265384450 DDNXKTJTQXVOLM-UHFFFAOYSA-N 337.782 3.932 0 30 EHAC COCCN(Cc1cc2cc(C)c(C)cc2nc1Cl)C(=O)C1CC1 4880975 FGKUNHULIAFUOI-UHFFFAOYSA-N 346.858 3.890 0 30 EHAC CCCCCCOc1cc(N)ccc1C(=O)OCCN(CC)CC 5315349 JWHVJDDFSZNRDE-UHFFFAOYSA-N 336.476 3.727 0 30 EHAC COc1ccc(Br)c(-c2nnc(-c3ccccc3N)o2)c1 26342857 LUEIKOBKCRYXBE-UHFFFAOYSA-N 346.184 3.757 0 30 EHAC Cc1ccc(F)cc1NC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 155872 YJSDYMAQRHEBGF-LBPRGKRZSA-N 327.359 3.903 0 30 EHAC CC(C)(C)OC(=O)N1C[C@H]2C[C@]2(c2ccc(Br)cc2)C1 100183818 WOQMCSFUXGBWJV-MLGOLLRUSA-N 338.245 3.958 0 30 EHAC CCOC(=O)[C@@H]1C[C@@H]1c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2 953019140 VGAWTMNVOQFXTL-IAGOWNOFSA-N 345.439 3.646 0 30 EHAC O=C(Oc1ccccc1)c1csc([C@@H]2COc3ccccc3O2)n1 168662 HEKHUTSUFJPTQY-INIZCTEOSA-N 339.372 3.875 0 30 EHAC O=C(O)CC1(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CCCC1 69287 BWDAUPODJWCQRG-UHFFFAOYSA-N 345.317 3.949 0 30 EHAC C=Cc1cnc2ccccc2c1Nc1ccc(NS(C)(=O)=O)cc1 5138688 ZZNIKXANNWHDKQ-UHFFFAOYSA-N 339.420 3.993 0 30 EHAC COc1c(C(C)C)cc(O)c2c1CC[C@@H]1[C@](C)(CO)C(=O)CC[C@@]21C 5761547 XGRBHDJWRPUKMD-DQLDELGASA-N 346.467 3.706 0 30 EHAC biogenic,in-vitro CCCCO[Sn](Cl)(Cl)OCCCC 196004949 LGXWTBCZNQFBEL-UHFFFAOYSA-L 335.847 3.533 0 30 EHAC CC[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H]1OC(=O)[C@@H]1C 248201920 WOISDAHQBUYEAF-ZKXVBQGESA-N 338.488 3.769 0 30 EHAC biogenic O=C(c1ccccc1)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21 1385606 DQUSUZKQVRQLKS-OXQOHEQNSA-N 331.371 3.977 0 30 EHAC O=C(CC(CC(=O)c1cccnc1)c1cccnc1)c1cccnc1 22067398 QJZCWKXSMMCGNW-UHFFFAOYSA-N 331.375 3.501 0 30 EHAC in-vitro CC(C)(C)OC(=O)N1Cc2c(cccc2C(F)(F)F)[C@H](C(=O)O)C1 1535538952 MBBOXUAAZWHHAU-LLVKDONJSA-N 345.317 3.624 0 30 EHAC Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1cccnc1 148680 ZYPOFINDIYVBKM-UHFFFAOYSA-N 346.312 3.753 0 30 EHAC O=C(CSc1ccc(F)cc1)NCCSCc1ccco1 4364862 HYJHNLSVPLEMQX-UHFFFAOYSA-N 325.430 3.560 0 30 EHAC O=C(CSc1nc(O)cc(C(F)(F)F)n1)c1ccc(Cl)cc1 13468234 POMZDSBVVWODBE-UHFFFAOYSA-N 348.733 3.829 0 30 EHAC CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351798 SEPTUUZCQJZKSS-UPYGWULESA-N 333.516 3.895 0 30 EHAC CCOC(=O)c1noc(C)c1-c1csc(COc2ccccc2)n1 122446 NWNCHQTXLJSOQA-UHFFFAOYSA-N 344.392 3.862 0 30 EHAC O=C(NCc1ccc(Cl)cc1)c1cccnc1OCC(F)(F)F 78050 ASFPOSBFPAVAES-UHFFFAOYSA-N 344.720 3.606 0 30 EHAC O=C(CNC(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)cc1 120406 SWBNJECGUZTQTK-UHFFFAOYSA-N 341.716 3.972 0 30 EHAC N=C(NC(=O)c1cnccc1C(F)(F)F)c1ccc(Cl)cc1 20230403 ZQYJLFMMNAJYFV-UHFFFAOYSA-N 327.693 3.509 0 30 EHAC COc1ccc(Br)cc1C=NOC(=O)c1ccc(C)cc1 254823519 MLJXOWZLBRLFEE-UHFFFAOYSA-N 348.196 3.957 0 30 EHAC O=c1[nH]nc(SCc2ccc(Cl)cc2)n1[C@@H]1C[C@H]2C=C[C@H]1C2 100310584 RXFGXLAWXKSNCZ-SGMGOOAPSA-N 333.844 3.654 0 30 EHAC C[C@H](COc1ccccc1)N(C)CCOC(=O)Nc1ccccc1 2020378 KLUAXGSTENYMFR-MRXNPFEDSA-N 328.412 3.634 0 30 EHAC C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)C(=O)O 31539375 IOLANHYQSJTGAC-WGKOQXAXSA-N 346.467 3.580 0 30 EHAC CNC(=O)c1cc(Cl)ccc1Sc1ccccc1COC(C)=O 86231 ATQRNQONPLFEOV-UHFFFAOYSA-N 349.839 3.914 0 30 EHAC O=C(O)[C@H]1CC[C@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 117976 OIDOYFPJSCJXLV-RQJHMYQMSA-N 342.829 3.574 0 30 EHAC Cc1cccc(C)c1-n1nnnc1SCc1cc(F)cc(F)c1 66211 BBLOSFSNBPSGCV-UHFFFAOYSA-N 332.379 3.850 0 30 EHAC CC(C)CN(C)c1ccccc1C[S@](=O)c1nc2ccccc2[nH]1 4626804 PSIREIZGKQBEEO-XMMPIXPASA-N 341.480 3.963 0 30 EHAC investigational O=C(Nc1ccc(F)cc1)N1CCCN(CCc2ccccc2)CC1 119875 TUEJZIKGGSARDM-UHFFFAOYSA-N 341.430 3.608 0 30 EHAC CC(=O)N[C@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@H]2C1 4726323 OMHPLGFNDAFVRP-SKANNELPSA-N 333.516 3.895 0 30 EHAC O=S(=O)(Nc1ccc2[nH]c(C3CCC3)nc2c1)c1ccccc1F 176581825 RNCGESUAFOAOBJ-UHFFFAOYSA-N 345.399 3.770 0 30 EHAC CON=C(CNC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1 254556089 AITUALPDYRTPLB-UHFFFAOYSA-N 337.206 3.774 0 30 EHAC C[C@H](NC(=O)OC(C)(C)C)c1cn2cc(Br)ccc2n1 2265385542 IKWMUFFVMVVQES-VIFPVBQESA-N 340.221 3.683 0 30 EHAC CSC1=NCCCN1C(=O)c1c(-c2ccccc2Cl)noc1C 166284 GTVQLFUTUIBSSP-UHFFFAOYSA-N 349.843 3.868 0 30 EHAC COc1ccc(Br)c(C(=O)Nc2ccc(F)cc2F)c1 99837 IQTMSERSWXOPFT-UHFFFAOYSA-N 342.139 3.988 0 30 EHAC CC(C)OC(=O)N[C@H]1Cc2[nH]c3ccc(Br)cc3c2C1 98025450 SOEQTVSZOBRUER-SNVBAGLBSA-N 337.217 3.532 0 30 EHAC O=C(NCc1csc(-c2cccs2)n1)c1ccc2c(c1)CCO2 131577 IULGDVJDZPMVRV-UHFFFAOYSA-N 342.445 3.737 0 30 EHAC CC(C)(C)OC(=O)NC1(COc2ccc(Br)cc2)CC1 606304497 YTNGNHTYMCMXIC-UHFFFAOYSA-N 342.233 3.885 0 30 EHAC CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351592 NOEHXIHMVNEQCJ-FAXLKHNMSA-N 331.500 3.815 0 30 EHAC O=C(/C=C/c1cccs1)Nc1ccc(N2CCCC2)c(C(=O)O)c1 139268 GSRKALOFKGAFPZ-SOFGYWHQSA-N 342.420 3.698 0 30 EHAC COc1cc2c(cc1OC)[C@H](C)N(C(=O)Nc1ccc(F)cc1)CC2 152623 IIGTWKHFWCOYGP-LBPRGKRZSA-N 344.386 3.994 0 30 EHAC CN(C)c1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1 118423 STKXYENOJZUOLC-UHFFFAOYSA-N 345.859 3.674 0 30 EHAC O=C(c1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1 135885 YFRXAUMSFWLIKW-UHFFFAOYSA-N 339.826 3.784 0 30 EHAC O=S(=O)(Nc1n[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1 140400 YLUUEMYTRCVSBA-UHFFFAOYSA-N 342.207 3.671 0 30 EHAC CCc1cccc(C)c1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 66554 ZYSQSDPOGCHKPE-UHFFFAOYSA-N 347.459 3.642 0 30 EHAC C[C@@H](NC(=O)OC(C)(C)C)c1cn2cc(Br)ccc2n1 2265384937 IKWMUFFVMVVQES-SECBINFHSA-N 340.221 3.683 0 30 EHAC CCO/N=C/c1c(Br)cnn1Cc1ccc(Cl)cc1 2148150 LUDMEJPOWLNLIW-CAOOACKPSA-N 342.624 3.718 0 30 EHAC CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 12496517 BISQPGCQOHLHQK-HDNPQISLSA-N 334.456 3.934 0 30 EHAC endogenous,in-man