smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 135632757 OFAZPSYXUKIJIK-ZEMYGLBYSA-N 308.462 2.722 0 30 DFAC O=C1C(=Cc2ccccc2)N=C(S)N1C(=O)c1ccccc1 5865619 QGEFLPAGQLANGH-UHFFFAOYSA-N 308.362 2.996 0 30 DFAC O=C(O)c1cc(Cl)ccc1[S@](=O)c1ccccc1CO 4336631 BLWWXHCUDIYKHV-FQEVSTJZSA-N 310.758 2.697 0 30 DFAC Cc1noc(C)c1[C@@H](O)c1cc2cc(CC(=O)O)ccc2o1 150089535 IVVVZJZHGOWIBG-INIZCTEOSA-N 301.298 2.746 0 30 DFAC COc1ccc(C2=C3OC(=O)C(c4ccccc4)=C3OC2=O)cc1 32285488 QCZWOMHJXFJJBU-UHFFFAOYSA-N 320.300 2.931 0 30 DFAC Cc1cc(C(=O)NCc2csc(-c3cccs3)n2)nn1C 1025833 AOJWWSXIJMBFGV-UHFFFAOYSA-N 318.427 2.844 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(Cl)n2)C1 95084539 IXZHFYGAWONORV-SNVBAGLBSA-N 312.801 2.941 0 30 DFAC CCCCC[C@H](O)CC(=O)CC[C@@H]1CC[C@H](O)[C@@H](OC)C1 263637641 ONQQLFWDTJJQKU-OHFALNGGSA-N 300.439 2.843 0 30 DFAC CCOC(=O)c1cc(CSc2nnc(SC)s2)on1 2157641 WMSYFVFZQPSZHD-UHFFFAOYSA-N 317.417 2.717 0 30 DFAC Oc1ccc2c3c1O[C@H]1C=CC=C4[C@@H](C2)N(CC2CC2)CC[C@]431 2265352280 ZIYPNZGGZNOXTR-OXFYSEKESA-N 307.393 2.928 0 30 DFAC CN(C(=O)C[C@@H]1C[C@H]1Cc1ccccc1)C1CCC(N)CC1 911864167 HUVVAABWWKAHJF-VEZWFGLTSA-N 300.446 2.984 0 30 DFAC CCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C 38853437 KGQHQXHMFHBUGW-CQSZACIVSA-N 305.374 2.912 0 30 DFAC CCCC[C@@H](CC)CNC(=O)C[C@H](C)OC(=O)CCC(=O)O 3812924 CQONVBIGUJWUFE-QWHCGFSZSA-N 315.410 2.506 0 30 DFAC in-man CCOC(=O)C(=C/C=C(/c1ccccc1)N(C)C)C(=O)OCC 4336282 UWJIZZYERQHINP-SSZFMOIBSA-N 317.385 2.642 0 30 DFAC CC(C)(C)OC(=O)N1CCCN(c2ccnc(Cl)n2)CC1 125029609 VKTKLTOSNPCHSZ-UHFFFAOYSA-N 312.801 2.577 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](CSCC1CCCC1)C(=O)O 69561260 MVXYZRZXIIFVPO-NSHDSACASA-N 303.424 2.888 0 30 DFAC C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)C(=O)CC[C@H]12 2265351424 JQYPLKSNAOVINA-JLGDXNGRSA-N 304.430 2.850 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1Cc1ccccc1 309958607 VYYQPGBIKIFJCF-HRCADAONSA-N 302.418 2.684 0 30 DFAC Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CCCC(=O)O 154958 VZHRYXBYVOCNCH-UHFFFAOYSA-N 321.764 2.934 0 30 DFAC COc1ccc(C)c2c1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 669377547 SYLPWBVTEHHJHJ-LLVKDONJSA-N 307.346 2.754 0 30 DFAC COc1ccc(CN[C@@H](C)[C@H](O)c2ccccc2)cc1OC 31771198 VVQHUKVVWXNUGL-UGSOOPFHSA-N 301.386 2.916 0 30 DFAC NC(=O)N1C(=O)[C@@H](C(=O)c2cccs2)c2cc(Cl)ccc21 100058938 IGPDWKCUDHIIRL-LLVKDONJSA-N 320.757 2.793 0 30 DFAC in-vitro Fc1ccc(Br)nc1I 306162037 HLFVDGPBZNIAAD-UHFFFAOYSA-N 301.884 2.588 0 30 DFAC CCCNc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 96327819 AHEHSSRHLXDEAI-UHFFFAOYSA-N 320.437 2.961 0 30 DFAC O=C(Nc1ccc2nsnc2c1)[C@H]1COc2ccccc2C1 12340865 ZEQFUNYERYPVOD-LLVKDONJSA-N 311.366 2.881 0 30 DFAC C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(=O)O 22065518 FDESQZBVTKLIQN-QPSDCTRZSA-N 317.429 2.984 0 30 DFAC in-vitro Cc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(C)n2n1 96242 RUNCSEKMZNVSGF-UHFFFAOYSA-N 321.789 2.832 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@H](Nc2cncc(Cl)n2)C1 72233706 WSLQUFJVWLWMKM-JTQLQIEISA-N 312.801 2.941 0 30 DFAC CC(C)(C)c1nc(CC(=O)N[C@H]2CCCC[C@H]2CN)cs1 236629578 IJTFYOUIAGKPGY-AAEUAGOBSA-N 309.479 2.617 0 30 DFAC COc1ccc(CN[C@H](C)[C@@H](O)c2ccccc2)cc1OC 31771197 VVQHUKVVWXNUGL-FZKQIMNGSA-N 301.386 2.916 0 30 DFAC CCCS(=O)(=O)Nc1cc(C(=O)c2ccccc2)ccc1N 33610025 ANPFMRPEXKODMN-UHFFFAOYSA-N 318.398 2.652 0 30 DFAC CCC(=O)c1cccc(N[C@@H](CC(C)C)C(=O)O)c1C(=O)O 35024371 XAPOPSQDCLWKOB-LBPRGKRZSA-N 307.346 2.889 0 30 DFAC CCn1c(O)nc2ccccc2c1=NC(=O)c1ccc(C)cc1 253498078 VHCVLZQSAXIGMS-UHFFFAOYSA-N 307.353 2.811 0 30 DFAC C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](F)C2=O)[C@@H](O)C=C1C[C@H](O)CC[C@@]13C 38476868 SSZIYHKWAOUYCI-AIFYEBACSA-N 322.420 2.798 0 30 DFAC CC(C)(C)OC(=O)N1C[C@H](C[C@@H]2COCCN2)c2ccccc21 675050863 VFOIMBYWNMLAAF-UONOGXRCSA-N 318.417 2.904 0 30 DFAC O[C@@H](CNCc1ccc2c(c1)OCO2)CSc1ccccc1 119048 MZMCHLCKMBZNSQ-AWEZNQCLSA-N 317.410 2.658 0 30 DFAC COC(=O)C1=C(Nc2ccccc2NC(=O)C(C)C)CSC1 124733 VLBPWEAJKJQKPT-UHFFFAOYSA-N 320.414 2.867 0 30 DFAC O=C1NC2=CC=C3N=N[C@H](C(F)F)N3[C@H]2C[C@H]1c1ccccc1 299806237 BFWKNUSSJVHBGV-WBIUFABUSA-N 316.311 2.757 0 30 DFAC COC(CNC(=S)Nc1cccc(Cl)c1Cl)OC 72582 WKXKWFKNCSVQII-UHFFFAOYSA-N 309.218 2.899 0 30 DFAC O=[S@@](c1ccc(Br)cc1)[C@H]1CCCC[C@H]1O 2265352146 SGDWOKHOJLSUOL-WQGACYEGSA-N 303.221 2.860 0 30 DFAC COc1ccc(SCCC(=O)NCc2ccncc2)cc1 153082 MTLLGLKTMLNOGS-UHFFFAOYSA-N 302.399 2.889 0 30 DFAC COc1ccc(-c2cc(=O)oc3cc(OC)c(O)cc23)cc1O 13340179 XZOXEPMJIGHPMG-UHFFFAOYSA-N 314.293 2.888 0 30 DFAC biogenic CC(=O)c1ccccc1N/C=C/c1nnnn1-c1ccccc1 100247307 JNDHXHVEFLHIQQ-VAWYXSNFSA-N 305.341 2.948 0 30 DFAC CCCOC(=O)c1ccc(O)c(I)c1 66325914 GEFATVANQYOXLC-UHFFFAOYSA-N 306.099 2.564 0 30 DFAC CC(=O)NC1CCN(C(=S)Nc2ccccc2Cl)CC1 67368 HCXWOJLKNKGWDF-UHFFFAOYSA-N 311.838 2.637 0 30 DFAC CC(C)(C)OC(=O)N[C@H](CN)c1ccccc1Br 258574842 LNVIRRHSAVJUJU-LLVKDONJSA-N 315.211 2.974 0 30 DFAC Fc1c(I)ccnc1Br 306333102 QUDJPMAKMNDEDI-UHFFFAOYSA-N 301.884 2.588 0 30 DFAC O=S(=O)(Oc1ccc2nonc2c1)c1ccc(Cl)s1 2142644 ANQOVTHMOIDIDT-UHFFFAOYSA-N 316.747 2.705 0 30 DFAC O=C(c1ccc(F)cc1)C1CCN(C[C@@H](O)C(F)(F)F)CC1 4389285 RGXKEGBLLCRLAL-CYBMUJFWSA-N 319.298 2.644 0 30 DFAC NC1(CNC(=O)[C@@H]2CCc3ccccc3C2)CCCCCC1 570936987 BCIOAAIYWKWNBV-QGZVFWFLSA-N 300.446 2.959 0 30 DFAC CC[C@@H](CCCC(=O)O)COC(=O)c1ccccc1C(=O)O 5922877 XFGRNAPKLGXDGF-NSHDSACASA-N 308.330 2.823 0 30 DFAC biogenic,in-man O=C(Nc1ccc(-c2cnco2)cc1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 215794454 LEGPXZBIINJATO-GVAFMPQTSA-N 324.336 2.803 0 30 DFAC O=C1[C@@H]2SCCN2C(=S)N1c1cccc(C(F)(F)F)c1 170717 ICTHHAHARRRIFZ-JTQLQIEISA-N 318.345 2.712 0 30 DFAC Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)o1 154028 BWHATOJYDWARIE-UHFFFAOYSA-N 305.252 2.544 0 30 DFAC COc1ccc(CCc2cc(=O)c3c(O)ccc(O)c3o2)cc1 6018238 PCLFEHAPITXKJL-UHFFFAOYSA-N 312.321 2.998 0 30 DFAC biogenic,in-vitro Cc1c(C)c(C)c(S(=O)(=O)N2CCSCC2)c(C)c1C 140216 PYFQDYUADTYQSD-UHFFFAOYSA-N 313.488 2.966 0 30 DFAC COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cc(C)on1)CC2 151244 YFWJSBRLEGMTPQ-LLVKDONJSA-N 316.357 2.760 0 30 DFAC CC1=C(C#N)[C@@H](C=NOCc2ccc(F)cc2Cl)CC(=O)N1 254828402 LWKMXUGZGKPHSI-LLVKDONJSA-N 321.739 2.915 0 30 DFAC O=C1CC[C@@H](C(=O)Oc2c(Cl)cc(Cl)cc2Cl)N1 6091214 AXAMGQGRJNJYQZ-QMMMGPOBSA-N 308.548 2.831 0 30 DFAC Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc2nccnc2c1 131544 IZTYDJZWOIFOLG-UHFFFAOYSA-N 309.373 2.913 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@H]2[C@@H]1Cc1ccccc1 309958609 VYYQPGBIKIFJCF-XHSDSOJGSA-N 302.418 2.684 0 30 DFAC CC(C)[C@@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@@H]1C)c1ccccc1 5736095 MLORIUYYKBHBAX-BJZITVGISA-N 317.429 2.556 0 30 DFAC CNCc1cccc(Br)c1OC[C@@H]1CCCO1 42411552 SDUGUUNNOHJYHX-NSHDSACASA-N 300.196 2.726 0 30 DFAC in-vitro COC(=O)[C@@]12C=C[C@@H](c3ccccc31)N2C(=O)OC(C)(C)C 605705435 YSTSNXFQWRQCSK-SUMWQHHRSA-N 301.342 2.917 0 30 DFAC COCc1cc(OC(=O)N(C)C)nc(-c2cccc(C)c2)n1 89560 WWMCPYNXNQZBSK-UHFFFAOYSA-N 301.346 2.659 0 30 DFAC CC(=O)S[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 100975 ZDUSYCBQIRZXAI-SNVBAGLBSA-N 318.181 2.905 0 30 DFAC CSc1ncc(C(F)(F)F)c(I)n1 95803715 MRQBAKPLSDWZQK-UHFFFAOYSA-N 320.077 2.822 0 30 DFAC Cc1ccsc1CNC(=O)Nc1ccc(O)c(C(=O)O)c1 94881214 NSNBTGTVLXDLTB-UHFFFAOYSA-N 306.343 2.782 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@H](Nc2ccnc(Cl)n2)C1 38579770 XEXLWJLNAAYBLU-JTQLQIEISA-N 312.801 2.941 0 30 DFAC NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 725343497 UBALGHTZVJKYHK-UHFFFAOYSA-N 312.369 2.806 0 30 DFAC COC(=O)C=Cc1cccc(S(=O)(=O)Nc2ccccc2)c1 2265347464 DHTBNYJTBNLKDO-UHFFFAOYSA-N 317.366 2.674 0 30 DFAC COc1cc(OC)cc(C(=O)OCC(=O)c2ccccc2)c1 72807 GLUHXWPMFWOZIW-UHFFFAOYSA-N 300.310 2.744 0 30 DFAC CC(C)c1ccc(NC(=O)Cn2c(=O)oc3cccnc32)cc1 127075 LZIPYNJQHIWHOA-UHFFFAOYSA-N 311.341 2.752 0 30 DFAC CCOC(=O)/C=C1/CC[C@H](NC(=O)OCc2ccccc2)C1 888084843 DQJOZRQVIIHUIH-SZGZABIGSA-N 303.358 2.955 0 30 DFAC CC(C)(C)OC(=O)NC[C@@H]1OCCc2sc(C(=O)O)cc21 2265384509 NAVRFCNEWQZUSF-VIFPVBQESA-N 313.375 2.585 0 30 DFAC O[C@@H](CNCc1csc(-c2cccs2)n1)C(F)(F)F 4389313 LJLJQLZBZCLECQ-VIFPVBQESA-N 308.350 2.884 0 30 DFAC CN(C)CCCN1c2ccccc2[S@@](=O)c2cccnc21 65748552 BKBKPQMXDHFVLU-NRFANRHFSA-N 301.415 2.652 0 30 DFAC in-vitro C[C@@H]1CCc2c(sc3[nH]c(=O)n(-c4ccccc4)c(=O)c23)C1 154665 DHIOJGJKPRANAJ-SNVBAGLBSA-N 312.394 2.865 0 30 DFAC CCOC(=O)c1cnc(N2CCCCC2)nc1C(F)(F)F 96331721 RRECFHZKSPQKEL-UHFFFAOYSA-N 303.284 2.662 0 30 DFAC O=C1c2nccnc2C(=O)N1C(c1ccccc1)c1ccccc1 69579 FNKGQBQVONMEGG-UHFFFAOYSA-N 315.332 2.862 0 30 DFAC COC1=C(c2ccc(OC)cc2)OC2=C[C@@H](O)C=C(O)C2=C1 6484231 XIQIMUVAMJIXOJ-NSHDSACASA-N 300.310 2.667 0 30 DFAC CC(C)(C)OC(=O)NC1CCN(c2ccc(C=O)cc2)CC1 498050231 DCPISEWQHVPSMO-UHFFFAOYSA-N 304.390 2.993 0 30 DFAC Cc1cccc(C)c1NCCNC[C@H](O)COc1ccccc1 33865915 JSOYIECVDDNOMT-KRWDZBQOSA-N 314.429 2.745 0 30 DFAC C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O 6067627 GUGSXATYPSGVAY-DHKQUUGRSA-N 306.446 2.642 0 30 DFAC endogenous,in-man CC(C)(C)OC(=O)[C@H](c1ccc2ccccc2c1)[C@@H](N)C(=O)O 90615548 RAAOJBPMIFSDGA-HUUCEWRRSA-N 315.369 2.677 0 30 DFAC CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cl)cc1 128813 IZWJJDAFDSBMNF-UHFFFAOYSA-N 309.774 2.996 0 30 DFAC CC(C)CNC(=O)[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 4335003 ICMCCDHDSGHMQO-VIFPVBQESA-N 317.216 2.884 0 30 DFAC O=C1C[C@H](NC(=O)C(F)(F)F)c2cc(Br)ccc21 34195896 OVYUPRLEYYYZQH-QMMMGPOBSA-N 322.080 2.755 0 30 DFAC CC(C)c1ccccc1NC(=S)NCCCN1CCOCC1 20223373 PCVXTRMISSDZPL-UHFFFAOYSA-N 321.490 2.819 0 30 DFAC Cn1cnnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 129101 APRDVCNOBLILKY-UHFFFAOYSA-N 304.419 2.843 0 30 DFAC O=C(CCCC(=O)NCc1cccs1)NCc1cccs1 3170178 ORXZPJGKVRHDNR-UHFFFAOYSA-N 322.455 2.913 0 30 DFAC COC(=O)[C@@H]1CCC(Br)=CN1C(=O)OC(C)(C)C 725343534 WADAXDGWUDMBBC-VIFPVBQESA-N 320.183 2.795 0 30 DFAC CCN1C(=O)/C(=C(C)\C=C2/SCCN2C)SC1=S 5650368 LOQHVCVQRNEXDJ-FKJILZIQSA-N 300.474 2.661 0 30 DFAC CC(C)(C)OC(=O)NCC1[C@@H]2CN(Cc3ccccc3)C[C@@H]12 145203306 PZLROGVCOKZEST-HOTGVXAUSA-N 302.418 2.889 0 30 DFAC Cn1nccc1NC(=O)NC(=O)c1c(Cl)cccc1Cl 116369 USIOQFJPSCXDLF-UHFFFAOYSA-N 313.144 2.689 0 30 DFAC Oc1ccnc(SCc2cc(Cl)cc3c2OCOC3)n1 12339158 PFUJFWGPDONLLF-UHFFFAOYSA-N 310.762 2.994 0 30 DFAC CN(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccnc1 59858001 RDSSTGAPSSAUGL-UHFFFAOYSA-N 324.833 2.641 0 30 DFAC CC(C)(C)OC(=O)[C@@H](c1ccc2ccccc2c1)[C@H](N)C(=O)O 90615533 RAAOJBPMIFSDGA-GJZGRUSLSA-N 315.369 2.677 0 30 DFAC O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2csnn2)cc1 100382598 MBZOSRVLGGPQGI-LWWSYDQCSA-N 323.377 2.517 0 30 DFAC CC(=O)N1N=C(c2cccnc2)O[C@H]1c1ccccc1Cl 66905 AHZPLNVIFLTGLU-HNNXBMFYSA-N 301.733 2.974 0 30 DFAC CCCC[C@H](CC)CNC(=O)C[C@@H](C)OC(=O)CCC(=O)O 3871807 CQONVBIGUJWUFE-OLZOCXBDSA-N 315.410 2.506 0 30 DFAC in-man CCOC(=O)c1cn2nc(Oc3ccc(OC)cc3)ccc2n1 4334851 FJHHOYYOUAKNQS-UHFFFAOYSA-N 313.313 2.707 0 30 DFAC Cc1oc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1C(=O)O 2265381434 ZTOOAZJVSFCTMW-UHFFFAOYSA-N 310.350 2.796 0 30 DFAC Cn1c(CCNC(=O)OC(C)(C)C)nnc1-c1ccccc1 95348254 NUMZVDFOFFPBSW-UHFFFAOYSA-N 302.378 2.549 0 30 DFAC in-vitro CCCCC/C=C\CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094870 OQWOHRPOYAVIOK-FJVVXJACSA-O 314.446 2.996 0 30 DFAC in-vitro O=C(O)[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)cc1 21517483 YSKDXWQGOWKETP-AWEZNQCLSA-N 301.729 2.996 0 30 DFAC Cc1cc(=O)n(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)[nH]1 1535641600 INIFBXWDTYKQQK-UHFFFAOYSA-N 320.274 2.950 0 30 DFAC COc1ccc(-n2nc(C(F)(F)F)cc2COC(C)=O)cc1 95752006 OCBXEFXIHRFOOL-UHFFFAOYSA-N 314.263 2.963 0 30 DFAC CC1=C(c2ccc(S(N)(=O)=O)cc2)N(c2ccccc2)CO1 607717253 UTXXJHRGFZXKTJ-UHFFFAOYSA-N 316.382 2.517 0 30 DFAC CN(C)C[C@@H]1COC2(O1)c1ccccc1CCc1ccccc12 3649810 QZYFQEXKWXCXJQ-QGZVFWFLSA-N 309.409 2.963 0 30 DFAC in-man CC(=O)N1CCC(C(=O)Nc2ccc(-c3cnco3)cc2)CC1 105575 OYQSAIZAZOYJSR-UHFFFAOYSA-N 313.357 2.539 0 30 DFAC O=C(OCCCCCOC(=O)c1cccnc1)c1cccnc1 1852625 QXAAJEOJGGACLR-UHFFFAOYSA-N 314.341 2.661 0 30 DFAC CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 34363507 LVVZIICHFJJLNA-AWEZNQCLSA-N 306.406 2.852 0 30 DFAC CC(C)n1cc(C(=O)NCCc2cn(C)c3ccccc23)cn1 618544056 URZGLJQPSLQLJO-UHFFFAOYSA-N 310.401 2.928 0 30 DFAC C[C@H](CC(=O)O)CC(=O)Nc1ccc(Br)cc1 100915 KYHQKPJHAUNXTJ-QMMMGPOBSA-N 300.152 2.889 0 30 DFAC CC1(C)CC(=O)C(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1 100083738 IFOJKBXDKDBZHM-UHFFFAOYSA-N 303.314 2.742 0 30 DFAC CCOc1cccc(OCC)c1C(=O)NC[C@H]1CCCN1CC 2021789 VNUJTHGUDBHRKM-CQSZACIVSA-N 320.433 2.698 0 30 DFAC CCOC(=O)c1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1 69783 ZTYCXUYVDKHUKH-UHFFFAOYSA-N 307.346 2.693 0 30 DFAC COc1ccc(OC)c2sc(I)nc12 238388977 YLPCHYIVIDNDFR-UHFFFAOYSA-N 321.139 2.918 0 30 DFAC CON=C[C@H](C(C)=O)C(=O)Nc1ccc(Cl)cc1Cl 254834559 DKNRIMBNVMLKHV-SECBINFHSA-N 303.145 2.769 0 30 DFAC COC1=C(c2ccc(OC)cc2)OC2=C[C@H](O)C=C(O)C2=C1 6484233 XIQIMUVAMJIXOJ-LLVKDONJSA-N 300.310 2.667 0 30 DFAC COc1ccc(Br)c(C(=O)Nc2ncccn2)c1 1045870 YSQFCNFZDWNATF-UHFFFAOYSA-N 308.135 2.500 0 30 DFAC O=C(NC(=O)N1CCCCC1)c1ccc(-c2csnn2)cc1 106839 CZOYTOUHZUPVJE-UHFFFAOYSA-N 316.386 2.541 0 30 DFAC O=C(Nc1ccc2nsnc2c1)c1ccc2nccnc2c1 12340860 WDYSPSQEKLRFMM-UHFFFAOYSA-N 307.338 2.887 0 30 DFAC CCOC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 151660 QSWSZXYGHJKUCA-UHFFFAOYSA-N 309.341 2.568 0 30 DFAC CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1 238164031 NWQKHDRDYBXXBP-KGLIPLIRSA-N 305.374 2.686 0 30 DFAC Cc1ccc(-n2nnnc2SCC(=O)C(C)(C)C)c(C)c1 146077 MLVKOWSSNUDPTC-UHFFFAOYSA-N 304.419 2.986 0 30 DFAC Cc1c(C)c2cc(C(=O)C=CN(C)C)c(O)c(C)c2oc1=O 95904869 ZWFCTGPTYBCYPB-UHFFFAOYSA-N 301.342 2.682 0 30 DFAC COc1ccc2c3c(cccc13)C(=O)N(c1c(C)n[nH]c1C)C2=O 38642882 FYKXTNSLMJWQBE-UHFFFAOYSA-N 321.336 2.989 0 30 DFAC COC(=O)c1sccc1NC(=O)C(Cl)(Cl)Cl 140681 NVYMVBNVJKNQHG-UHFFFAOYSA-N 302.566 2.843 0 30 DFAC in-vitro O=C1NC2(CCN(Cc3ccccc3)CC2)Oc2ccccc21 103657 NMFAHOKVZJFMHP-UHFFFAOYSA-N 308.381 2.801 0 30 DFAC CC(C)(C)OC(=O)NC[C@H](N)c1cccc(Br)c1 83428813 GYXPOVYGRXGVBV-NSHDSACASA-N 315.211 2.974 0 30 DFAC Cc1cc(Br)ccc1NC(=S)N1CCOCC1 13658773 NFMADILNSMEYRV-UHFFFAOYSA-N 315.236 2.787 0 30 DFAC CC(C)(C)OC(=O)NC[C@H]1OCCc2sc(C(=O)O)cc21 2265384508 NAVRFCNEWQZUSF-SECBINFHSA-N 313.375 2.585 0 30 DFAC O=C1c2cccnc2C(=O)N1c1ccccc1OC(F)(F)F 102779 JBMYULONSQEPDH-UHFFFAOYSA-N 308.215 2.781 0 30 DFAC O=S(=O)(NCc1ccc2c(c1)CCO2)c1ccc(Cl)cc1 113548 ILNJBAHGDQWDEL-UHFFFAOYSA-N 323.801 2.753 0 30 DFAC Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)CCO2 131657 AFFFIVLEKNAGHG-UHFFFAOYSA-N 313.401 2.583 0 30 DFAC Brc1ccccc1-c1nn[nH]c1Br 694788877 JHZFRUXFUGFELQ-UHFFFAOYSA-N 302.957 2.997 0 30 DFAC CC[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1C(=O)OC 72233160 NCQLOQVVFDLORH-HUUCEWRRSA-N 305.374 2.844 0 30 DFAC CCOC(=O)[C@@H](CNC(=O)OC(C)(C)C)c1cccc(OC)c1 309677297 XOZJCMCSTKNHJJ-AWEZNQCLSA-N 323.389 2.867 0 30 DFAC CC(C)(C)OC(=O)N(CCn1cccn1)c1ccnc(Cl)n1 1565504881 ZLMZLCBTMUZARF-UHFFFAOYSA-N 323.784 2.768 0 30 DFAC COc1cc2c(cc1O)-c1c(OC)c(O)cc3c1[C@@H](C2)NCC3 85997239 URQAEFLEDPPPFX-GFCCVEGCSA-N 313.353 2.525 0 30 DFAC O=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)N1 34151355 MFIIHRQDCJVGET-UHFFFAOYSA-N 306.409 2.850 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H]2CN(Cc3ccccc3)C[C@H](C1)O2 97758944 HEPYIFPOBWDZNC-IYBDPMFKSA-N 318.417 2.507 0 30 DFAC CC(C)[C@@H]1CN(C(=O)C(F)(F)F)CCN1Cc1ccccc1 95347672 CXFOHHXNTOKXHA-AWEZNQCLSA-N 314.351 2.918 0 30 DFAC in-vitro O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1 653743780 QZNGFWQWWSECMG-HUUCEWRRSA-N 320.458 2.512 0 30 DFAC O=C1CS[C@@H](c2cccnc2)N1Cc1ccc2c(c1)OCO2 99759 PDGFEZSVXMHFFO-INIZCTEOSA-N 314.366 2.585 0 30 DFAC COc1ccc(Cn2ncc3c(Cl)c(C=O)cnc32)cc1 95774475 FILCWHBXRWMCRY-UHFFFAOYSA-N 301.733 2.954 0 30 DFAC O=C(NC1CCN(C(=O)c2cccs2)CC1)c1ccccc1 87283 OTMSJQQBVFVSCN-UHFFFAOYSA-N 314.410 2.783 0 30 DFAC CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccnc(Cl)n2)C1 95083850 OVQBSJARYHXFQW-JTQLQIEISA-N 312.801 2.799 0 30 DFAC Cc1ccc(SCC(=O)NC2C[C@@H]3CC[C@H](C2)N3C)cc1 136053 VHAKNVSFJRCYOX-GOOCMWNKSA-N 304.459 2.829 0 30 DFAC C[C@](CO)(COCc1ccccc1)C(=O)OCc1ccccc1 198576745 YBXFUNREBPGFOE-IBGZPJMESA-N 314.381 2.945 0 30 DFAC CNC(=O)c1ccc2cc([C@@]3(O)CCn4cccc43)ccc2c1 575319715 ZPAHSSJLRJFTLZ-IBGZPJMESA-N 306.365 2.641 0 30 DFAC CC(C)(CC(=O)O)CC(=O)Nc1ccc2c(c1)OCCCO2 4324262 XQGANRLSJPVRFR-UHFFFAOYSA-N 307.346 2.677 0 30 DFAC Brc1ccnc2c(I)c[nH]c12 44712997 FLEOBAJJCXKANA-UHFFFAOYSA-N 322.931 2.930 0 30 DFAC CC1=C(C#N)[C@@H](C=NOCc2ccc(Cl)cc2)CC(=O)N1 254876972 SOGBADBYQLNDFU-GFCCVEGCSA-N 303.749 2.776 0 30 DFAC CCN(CC)CC(=O)N(CC)[C@@H](C)COc1ccc(OC)cc1 95865643 BRZCERNUJPBMHV-HNNXBMFYSA-N 322.449 2.653 0 30 DFAC CC(C)(C)OC(=O)N[C@H](C(=O)O)C(F)(F)c1ccccc1 685945267 MRQJRQRMAWZNTO-SNVBAGLBSA-N 301.289 2.756 0 30 DFAC COc1ccc2c(c1)C(=O)C(Br)(Br)C2 2578785 QILPNBPBCDOCJU-UHFFFAOYSA-N 319.980 2.920 0 30 DFAC CCOC(=O)NC(=S)NCc1ccc(Br)cc1 95347862 CUQGYWYUYZSEAY-UHFFFAOYSA-N 317.208 2.570 0 30 DFAC in-vitro Cc1ccc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)cc1 124530 FLFSTUKJNWSWOU-UHFFFAOYSA-N 307.337 2.958 0 30 DFAC COc1cc(OC)cc(N2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C2=O)c1 13467579 PFZVUVJZKBLUBO-IYBDPMFKSA-N 315.369 2.940 0 30 DFAC Clc1cccc(Cl)c1-c1noc(CN2CCOCC2)n1 20224163 XZNUONVYFXJXMV-UHFFFAOYSA-N 314.172 2.876 0 30 DFAC CC[C@H]1CN(C(=O)CCOc2cc(C)cc(C)c2)CC[C@H]1N 648125511 QEKKCYVRHVLPGH-DOTOQJQBSA-N 304.434 2.658 0 30 DFAC O=C(O)[C@@H]1COC2(CCCCC2)N1C(=O)OCc1ccccc1 669371634 LKYLECLZDIUADR-AWEZNQCLSA-N 319.357 2.769 0 30 DFAC CCOc1ccnc(C[S@@](=O)c2nc3ccccc3[nH]2)c1C 13603880 FFCVPILAAMEZHO-QFIPXVFZSA-N 315.398 2.973 0 30 DFAC Cc1nccn1C[C@@H]1CCc2c(c3cccc(O)c3n2C)C1=O 44699633 XVDKMEPUFIAQFH-LBPRGKRZSA-N 309.369 2.834 0 30 DFAC in-vitro O=C(N[C@H]1CCCn2c(Cl)nnc21)OCc1ccccc1 307650573 HREBKOSIVAARIE-NSHDSACASA-N 306.753 2.693 0 30 DFAC O=C1NC2=CC=C3N=N[C@H](C(F)F)N3[C@@H]2C[C@@H]1c1ccccc1 299806235 BFWKNUSSJVHBGV-HCKVZZMMSA-N 316.311 2.757 0 30 DFAC CC(C)(C)OC(=O)N1C=C(Br)C[C@@H](C(=O)O)C1 2265383717 WGYHKBNRRRGWLB-SSDOTTSWSA-N 306.156 2.564 0 30 DFAC Nc1ccccc1S[C@@H]1CC(=O)N(c2cccc(F)c2)C1=O 100396050 LNZSCSIQWZFWGV-CQSZACIVSA-N 316.357 2.832 0 30 DFAC O=C1NC2=CC=C3N=N[C@H](C(F)F)N3[C@@H]2C[C@H]1c1ccccc1 299806236 BFWKNUSSJVHBGV-NVBFEUDRSA-N 316.311 2.757 0 30 DFAC CC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 122618 BCPWZOSEIWMKKH-UHFFFAOYSA-N 315.803 2.973 0 30 DFAC CC(C)[C@H]1CC[C@@H](C)C[C@H]1Oc1c(O)ccc([C@H](O)CN)c1N 200551204 JOSGXPMTWBPDQD-CZPYZCIJSA-N 322.449 2.806 0 30 DFAC O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCCCC1 162815 FSMQCKKYWTUPCK-UHFFFAOYSA-N 304.390 2.581 0 30 DFAC CN(C)CCOCCOC(=O)C1(c2ccccc2)CCCC1 1842997 XZUULFZXNSIACY-UHFFFAOYSA-N 305.418 2.620 0 30 DFAC in-man COC(=O)c1cc(C#N)c2c(c1)CCN(C(=O)OC(C)(C)C)C2 223587343 AKTNXAJWBLAVGX-UHFFFAOYSA-N 316.357 2.638 0 30 DFAC Cc1nnsc1C(=O)NC(=O)Nc1ccc(F)c(Cl)c1 139637 JTWOMRHHCDSHHR-UHFFFAOYSA-N 314.729 2.601 0 30 DFAC C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC1=NCCS1 66708 BOMJEBAWXZLDMP-ZETCQYMHSA-N 319.213 2.980 0 30 DFAC NC[C@H]1CC[C@H](NC(=O)CCc2ccc(Cl)s2)CC1 638947850 OCKDCFXHHNYYFM-XYPYZODXSA-N 300.855 2.968 0 30 DFAC CCc1cc2c(C(C)=O)ccc(OC[C@@H](O)CNC(C)C)c2o1 2007484 BRVULYXDWZNOSX-ZDUSSCGKSA-N 319.401 2.936 0 30 DFAC COc1ccc(C2=NO[C@H](CNC(=O)OC(C)(C)C)C2)cc1 238854013 MBUCCJCLSMDFLE-ZDUSSCGKSA-N 306.362 2.713 0 30 DFAC Cc1cc(NC(=S)N2CCOCC2)ccc1Br 72397 FYBGYZXMEMJYGW-UHFFFAOYSA-N 315.236 2.787 0 30 DFAC Cc1onc(-c2ccccc2)c1CNC(=O)c1cc(C)n(C)n1 1025822 OSTSRSQYIBKLCJ-UHFFFAOYSA-N 310.357 2.622 0 30 DFAC C[C@@H]1CC[C@H]2C(=O)N(C3CC(C)(C)NC(C)(C)C3)C(=O)[C@@H]2C1 33606873 WWHKCKYSXZTSEP-MRVWCRGKSA-N 306.450 2.717 0 30 DFAC O=C(O)CCC(=O)C(=O)OC(c1ccccc1)c1ccccc1 34601859 RQSAPGZHSFIDRQ-UHFFFAOYSA-N 312.321 2.753 0 30 DFAC COC(=O)[C@H](CC1CCCC1)c1ccc(S(C)(=O)=O)cc1 72266926 JZGAQEVYHMXQQF-OAHLLOKOSA-N 310.415 2.927 0 30 DFAC CCOC(=O)c1cc2c(N(C)C)nccc2nc1C(F)(F)F 4394626 VFNZENRXAKYSSE-UHFFFAOYSA-N 313.279 2.891 0 30 DFAC CC(C)(C)c1cc(NC(=S)NC(=O)c2ccccc2)[nH]n1 165760 OIYYBMUWZWSZAZ-UHFFFAOYSA-N 302.403 2.834 0 30 DFAC O=C(Nc1ccc(F)cc1)N1CCN(c2ccncc2)CC1 152484 CQAVOTBCFMRONG-UHFFFAOYSA-N 300.337 2.575 0 30 DFAC COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C=C1Br 757122850 YBZXSENWFWLQPZ-QMMMGPOBSA-N 320.183 2.653 0 30 DFAC COc1ccc(C=CS(=O)(=O)NCc2cccs2)cc1 2265272000 ZLCCJQDMEHTUNZ-UHFFFAOYSA-N 309.412 2.847 0 30 DFAC CC(C)[C@H](ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C 34092499 JSUWPTFAHGCIFF-ZDUSSCGKSA-N 319.357 2.581 0 30 DFAC CC(C)(C)OC(=O)N1[C@H]2CCC[C@H]1[C@@H](Br)C(=O)C2 114842860 WVPWFWLOIKDMAW-ATZCPNFKSA-N 318.211 2.881 0 30 DFAC COC(=O)c1cc(C)nc(Sc2ccccc2NC(C)=O)n1 126908 ZSZSZBCALPVXDI-UHFFFAOYSA-N 317.370 2.681 0 30 DFAC COc1cccc(OC)c1NC(=O)c1c(OC)cccc1OC 4322652 LBSZTIFICWDEOL-UHFFFAOYSA-N 317.341 2.973 0 30 DFAC COc1cc(OC)cc(N2C(=O)[C@H]3CC(C)=CC[C@H]3C2=O)c1 69618 SLQDSYFKKTXFED-CABCVRRESA-N 301.342 2.550 0 30 DFAC O=C(O)c1cn([C@H]2C[C@@H]2F)c2c(Cl)c(F)c(F)cc2c1=O 114939767 HYNVUCYYHOBXLB-XPUUQOCRSA-N 317.650 2.914 0 30 DFAC COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cn1 157923 BHRDCLCQKRWPDI-UHFFFAOYSA-N 304.780 2.606 0 30 DFAC O=C(O)/C=C/C(=O)Nc1ccc(Br)c(Cl)c1 12367997 GFBRARZNPGXCKF-ONEGZZNKSA-N 304.527 2.682 0 30 DFAC CCOc1ccnc(C[S@](=O)c2nc3ccccc3[nH]2)c1C 13603882 FFCVPILAAMEZHO-JOCHJYFZSA-N 315.398 2.973 0 30 DFAC COc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1 2560259 GZQGUYVURISNFJ-UHFFFAOYSA-N 309.325 2.979 0 30 DFAC CN1C(=O)C(=NNc2ccc(Cl)cc2)c2ccccc2C1=O 254812936 HRQQMKGYDJPTPR-UHFFFAOYSA-N 313.744 2.768 0 30 DFAC COc1ccc(C(=O)c2c(N)sc3c2CCN(C)C3)cc1 155021 HTGDDQHLBJKQSV-UHFFFAOYSA-N 302.399 2.558 0 30 DFAC CCOC(=O)C=CCOc1ccc(Br)cc1C=O 2265240985 JCNHOGWWRJDWGS-UHFFFAOYSA-N 313.147 2.760 0 30 DFAC COc1ccc(C[C@@](C)(NC(=O)c2ccccc2)C(=O)O)cc1 22049759 VNUUAMGAOMITRA-GOSISDBHSA-N 313.353 2.511 0 30 DFAC in-vitro O[C@H](CN1CCC(O)(c2ccc(Cl)cc2)CC1)C(F)(F)F 4389257 MWSXDWORDBFMGH-GFCCVEGCSA-N 323.742 2.547 0 30 DFAC COc1cc(OC)cc(N2C(=O)[C@H]3CC(C)=C(C)C[C@@H]3C2=O)c1 100207666 PFZVUVJZKBLUBO-HOTGVXAUSA-N 315.369 2.940 0 30 DFAC Cc1cccc([C@H]2NN=C(c3ccc(C(F)(F)F)cn3)N2)c1 127261 XHZJGDUJVNEGNC-CYBMUJFWSA-N 306.291 2.962 0 30 DFAC CCCCNC(=O)NCCNc1ccc(C(F)(F)F)cn1 19834483 DNRLPORTYWAHJM-UHFFFAOYSA-N 304.316 2.612 0 30 DFAC N=C(N)NCCCCCCCCCCCCCCNC(=N)N 5178611 UIGIBHJVBMMODV-UHFFFAOYSA-N 312.506 2.634 0 30 DFAC COc1ccc(C(=O)C(C=NO)=NNc2ccc(F)cc2)cc1 263622103 IFBNDHARSZMOMG-UHFFFAOYSA-N 315.304 2.945 0 30 DFAC CS(C)(=O)=Nc1nnc(-c2ccc(Br)cc2)[nH]1 1535543419 KSKLCLYOGLTEOF-UHFFFAOYSA-N 315.196 2.593 0 30 DFAC Cc1nc(-c2ccc(S(=O)(=O)NCC3CC3)s2)cs1 66306 FEDPWRGAATVKBX-UHFFFAOYSA-N 314.457 2.868 0 30 DFAC CC(=NNc1ncc(C)cc1Cl)c1c(O)cc(C)oc1=O 254487598 GOTZSYCPIOVFIK-UHFFFAOYSA-N 307.737 2.847 0 30 DFAC CNC(=S)N(C)NC(=S)Nc1cc(Cl)cc(Cl)c1 172761 JCWJTYCBKPAUEF-UHFFFAOYSA-N 323.274 2.631 0 30 DFAC Cc1nc(CSc2n[nH]c(=O)n2-c2cccc(F)c2)cs1 15924120 XHKNSWCFGWXMRK-UHFFFAOYSA-N 322.390 2.757 0 30 DFAC C[C@@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1 3429081 MWDVCHRYCKXEBY-GFCCVEGCSA-N 316.788 2.947 0 30 DFAC c1ccc2c(c1)N1CC3(CCCCC3)CN[C@@H]1C21OCCO1 59606986 CLGWYEIHVYRXAM-INIZCTEOSA-N 300.402 2.586 0 30 DFAC COC(=O)c1cn2cc(Br)cc(C(F)(F)F)c2n1 116586439 ODFVXLIVKPXGCE-UHFFFAOYSA-N 323.068 2.902 0 30 DFAC COCCCOc1c(C=O)c(C)nn1-c1ccc(F)cc1F 536555945 GDIQHKIGHKFMGW-UHFFFAOYSA-N 310.300 2.687 0 30 DFAC Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nn1C(C)(C)C 158454 DMXNQEWPPDGKGK-UHFFFAOYSA-N 315.373 2.970 0 30 DFAC CC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccccc2)NC(=O)N1C 87149 ZZPCEDGZCIXQQR-CQSZACIVSA-N 302.374 2.998 0 30 DFAC COC(=O)c1ccc(O)c(C(=O)Nc2c(F)cccc2F)c1 214476384 QJQCLBBKRPEVLI-UHFFFAOYSA-N 307.252 2.709 0 30 DFAC O=C1C[C@@H](N2CCCCC2)C(=O)N1c1ccc(F)c(Cl)c1 4377697 YRMAWOLLCQPOQK-CYBMUJFWSA-N 310.756 2.597 0 30 DFAC C[C@@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 2265351425 JQYPLKSNAOVINA-PLKNOBPVSA-N 304.430 2.850 0 30 DFAC CSc1nsc(SC)c1C(=O)N1CCSCC1 105827 VZWVIIOKMGVHTL-UHFFFAOYSA-N 306.503 2.776 0 30 DFAC C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC1=NCCS1 66710 BOMJEBAWXZLDMP-SSDOTTSWSA-N 319.213 2.980 0 30 DFAC Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3 4217226 STBZIDOIKQNFCQ-HSALFYBXSA-N 313.441 2.976 0 30 DFAC in-man CCOc1cc(NC(=O)c2ccc(N)cc2)c(OCC)cc1N 33605905 NRCOFIYEWYNLRL-UHFFFAOYSA-N 315.373 2.901 0 30 DFAC CC1=C(C#N)[C@H](C=NOCc2ccc(Cl)cc2)CC(=O)N1 254876975 SOGBADBYQLNDFU-LBPRGKRZSA-N 303.749 2.776 0 30 DFAC O=Cc1c2c(cc3c1=Nc1ccc(O)cc1-3)=Nc1c(O)cccc1-2 504261910 QDHLBZNEHCVUFD-UHFFFAOYSA-N 314.300 2.774 0 30 DFAC CN(C[C@@H](O)CNC(=O)c1ccccc1Cl)c1ccccc1 39206298 MOJAPVMKZBMFTP-AWEZNQCLSA-N 318.804 2.567 0 30 DFAC CN(C(=O)Cc1ccc2c(c1)CCCC2)C1CCC(N)CC1 237218425 JQJYOYIQHILBNR-UHFFFAOYSA-N 300.446 2.836 0 30 DFAC O=C(O)[C@H]1COC2(CCCCC2)N1C(=O)OCc1ccccc1 669371635 LKYLECLZDIUADR-CQSZACIVSA-N 319.357 2.769 0 30 DFAC CC(C)S(=O)(=O)c1cnc(-c2ccc(Cl)cc2)nc1N 124896 HQBPIIBNGLOOHV-UHFFFAOYSA-N 311.794 2.561 0 30 DFAC Brc1nc(Br)n(-c2ccccc2)n1 2265385257 XFWRWQQKVGWENR-UHFFFAOYSA-N 302.957 2.792 0 30 DFAC O[C@H](CNCc1ccc2c(c1)OCO2)CSc1cccs1 119187 IIOFITWNHKWOMB-GFCCVEGCSA-N 323.439 2.720 0 30 DFAC Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1 149042146 NTRMVYTYDOLCRU-DLBZAZTESA-N 310.401 2.528 0 30 DFAC CC1(C)CN(CCN2CCN(c3cccc(Cl)c3)C2=O)C1 2252 AHDBQMJRRXVRDY-UHFFFAOYSA-N 307.825 2.924 0 30 DFAC in-man CC(=O)O[C@@H]1C(=O)c2ccccc2N(C(N)=O)c2ccccc21 35636188 ZKWJEEHQNGPADU-INIZCTEOSA-N 310.309 2.704 0 30 DFAC in-vitro O=S(=O)(c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 36451624 OTTOUOKAVIJSMY-QGZVFWFLSA-N 301.411 2.735 0 30 DFAC CNCCC(NC)(NC)N1c2ccccc2CCc2ccccc21 96333897 FBOGDCTWUJDSEK-UHFFFAOYSA-N 324.472 2.625 0 30 DFAC CC(C)(C)OC(=O)[C@@H](c1ccc2ccccc2c1)[C@@H](N)C(=O)O 90615542 RAAOJBPMIFSDGA-LSDHHAIUSA-N 315.369 2.677 0 30 DFAC Cn1nccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 116537 AEYHODPQCVJHNO-UHFFFAOYSA-N 300.240 2.963 0 30 DFAC Cc1nn(-c2ccccc2)nc1C(=O)Oc1cncc(Cl)c1 92955 SHXWFZHFCNLGQI-UHFFFAOYSA-N 314.732 2.843 0 30 DFAC CC[C@@H](C)NC[C@@H](O)COc1cccc2cc(C(C)=O)oc12 2007489 GTROMCBCQWPZHN-BXUZGUMPSA-N 305.374 2.763 0 30 DFAC O=C1[C@H]2SCCN2C(=O)N1c1cc(Cl)cc(Cl)c1 170743 ICHFZOOTFOGOQL-SNVBAGLBSA-N 303.170 2.835 0 30 DFAC CC[C@@H](C(=O)O)C(=O)c1ccccc1I 95934067 QRONKOHIQRRFOP-SSDOTTSWSA-N 318.110 2.585 0 30 DFAC CNc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 144240 XHBDDQSFXFSUQQ-UHFFFAOYSA-N 314.385 2.718 0 30 DFAC Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H](C)C(=O)O)cc1 71791779 TWADEBCIPVNACR-ZDUSSCGKSA-N 319.382 2.663 0 30 DFAC Cc1nc(C(=O)NCC(=O)c2ccccc2)c(C(F)(F)F)o1 77633 CWJPUXMYVLFMOR-UHFFFAOYSA-N 312.247 2.615 0 30 DFAC Cc1ccc(Oc2ncccc2C2=N/C(=C\N(C)C)C(=O)O2)cc1 4693243 WZZZOPBXQDVNDB-PTNGSMBKSA-N 323.352 2.889 0 30 DFAC COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cccnc1 396158797 VYUMEEOXOUUJKK-QWHCGFSZSA-N 306.362 2.553 0 30 DFAC O=C1c2ccccc2C(=O)N1Cc1cnc(Br)s1 90660370 JSYVNFCZYZQFRD-UHFFFAOYSA-N 323.171 2.702 0 30 DFAC CCOC(=O)[C@@H](F)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1 950757335 VFBMYPLSVDZKSE-RYUDHWBXSA-N 303.374 2.925 0 30 DFAC CC(=O)N[C@@H](CSc1ccc(Cl)c(Cl)c1)C(=O)O 5438598 JYWAYDDGOPHFIS-JTQLQIEISA-N 308.186 2.675 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)[C@@H]2O 215489917 GRAJURNOTRFHKZ-XJIZNKBASA-N 300.398 2.834 0 30 DFAC CC(=O)c1cc(Oc2ccccc2)c(NS(C)(=O)=O)cc1O 34425145 CMYTTYZJZGQZMC-UHFFFAOYSA-N 321.354 2.759 0 30 DFAC O=C1Nc2ccc(Br)cc2[C@@]12OCCCS2 15042526 WJJDNGXDTCTXFG-NSHDSACASA-N 300.177 2.708 0 30 DFAC COc1ccc(F)c2c1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 669377030 FAYGBWOTMOTJNG-JTQLQIEISA-N 311.309 2.585 0 30 DFAC CCOC(=O)c1cnc2c(F)cc(F)cc2c1N1CCOCC1 166465 HOLXMCMJJOEOOT-UHFFFAOYSA-N 322.311 2.526 0 30 DFAC CC(C)(CC(=O)O)CC(=O)Nc1cc(-c2ccccc2)n[nH]1 155679 ZWXLRFGRQXAUOF-UHFFFAOYSA-N 301.346 2.906 0 30 DFAC O=S(=O)(Cl)c1cc(Cl)c(O)c(Br)c1 225210853 LJYZXDHRIYPKKC-UHFFFAOYSA-N 305.964 2.736 0 30 DFAC CCC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O 1686737 HATZUBANODUZEQ-UHFFFAOYSA-N 312.325 2.986 0 30 DFAC O=Cc1sc(-c2scc3c2OCCO3)c2c1OCCO2 39953778 HPMLDCNGCAXENG-UHFFFAOYSA-N 310.352 2.832 0 30 DFAC COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1c1cccnc1 396158800 VYUMEEOXOUUJKK-STQMWFEESA-N 306.362 2.553 0 30 DFAC CC(C)(C)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1 19880063 RPUROLJDHBACJK-UHFFFAOYSA-N 315.339 2.795 0 30 DFAC COc1cccc([C@@H]2[C@H]3CNC[C@@H]3CN2C(=O)OC(C)(C)C)c1 379476724 VSNKIQYMAGITKE-VNQPRFMTSA-N 318.417 2.823 0 30 DFAC O=C(c1cccs1)N1CCN(C(=O)C2CCCCC2)CC1 162847 GEKPOZYSBMLBMQ-UHFFFAOYSA-N 306.431 2.613 0 30 DFAC O=C(O)c1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1 173194 VVDOVOBSWFHMEW-UHFFFAOYSA-N 318.306 2.932 0 30 DFAC O=C1OC(=O)c2ccccc2C1=NNc1ccc(Cl)cc1 254570646 KMHIUYDAEVHZNS-UHFFFAOYSA-N 300.701 2.853 0 30 DFAC COc1c(/C=C(\NC(C)=O)C(=O)O)cccc1OC1CCCC1 4710230 HXLHMIZTOIUOCA-UVTDQMKNSA-N 319.357 2.578 0 30 DFAC O=C1c2cc(Br)ccc2OC[C@@H]1Br 44603751 OPJSANVIILOWKZ-ZETCQYMHSA-N 305.953 2.788 0 30 DFAC COc1ccc(C(=O)[C@@H](C)CC(=O)O)cc1Br 43369413 DXVKFXOVYSYLOR-ZETCQYMHSA-N 301.136 2.751 0 30 DFAC CC(=O)N(C[C@@H]1CCc2cc(C)ccc2N1C(C)=O)C(C)C 6071315 VBLMGOZZZOXCTC-KRWDZBQOSA-N 302.418 2.920 0 30 DFAC COc1ccccc1CN1CCN(C(=O)OC(C)(C)C)CC1 108651831 NWOMHGCDCSSYDD-UHFFFAOYSA-N 306.406 2.748 0 30 DFAC CC(C)(C)OC(=O)N1CCC([C@H](CN)c2cccnc2)CC1 390767993 JFAGLBVVIOGBJB-HNNXBMFYSA-N 305.422 2.771 0 30 DFAC CC(C)(C)OC(=O)N[C@H]1CCCN(c2cncc(Cl)n2)C1 149322943 RHSAHPRXBZTVRM-JTQLQIEISA-N 312.801 2.624 0 30 DFAC O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2 2265239637 ZQAHKDUZHISWBE-UHFFFAOYSA-N 311.293 2.796 0 30 DFAC COC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H](O1)c1ccccc12 503853227 VSEYBKVOSUXBFC-MJGOQNOKSA-N 309.365 2.642 0 30 DFAC C[C@@H]1c2[nH]nc(Br)c2CN1C(=O)OC(C)(C)C 1565504874 XVEZFRRCNYVNFX-ZCFIWIBFSA-N 302.172 2.984 0 30 DFAC NC(=O)c1sc(Br)c(Br)c1F 514265688 BDJIGAYVTWZYTG-UHFFFAOYSA-N 302.950 2.511 0 30 DFAC CC(C)(C)OC(=O)N1C=C(Br)CC[C@@H]1C(=O)O 1531864984 GAVKWICCZPSJSU-MRVPVSSYSA-N 306.156 2.707 0 30 DFAC O=C(Nc1ccc(F)cc1OC(F)(F)F)N1CCC(O)CC1 66341 RIKVKXNSZMEWMF-UHFFFAOYSA-N 322.258 2.713 0 30 DFAC CCOC(=O)c1c(C)ccc(C(C)C)c1OC[C@H](O)CN(C)C 33649614 SNFZSVZRZFZVIV-CQSZACIVSA-N 323.433 2.596 0 30 DFAC CCOC(CCS(=O)(=O)c1ccccc1)(OCC)OCC 2570094 GDPIOMYIYYWSES-UHFFFAOYSA-N 316.419 2.614 0 30 DFAC Clc1cccc(N2CCN(CC[C@H]3CO3)CC2)c1Cl 139667775 IQNYAHZIEDTZPY-NSHDSACASA-N 301.217 2.904 0 30 DFAC Cc1nc(Br)c(I)s1 2265381486 NZHBOMYGAAQVRU-UHFFFAOYSA-N 303.950 2.819 0 30 DFAC O=C(Cc1ncon1)Nc1cc(C(F)(F)F)ccc1Cl 90587 ABSMUEVVABEPCN-UHFFFAOYSA-N 305.643 2.923 0 30 DFAC CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1 13657890 COJVLRRXDZMXMS-UHFFFAOYSA-N 315.398 2.951 0 30 DFAC O=C(c1ccccc1)N1CCN(CCOc2ccccc2)CC1 19880186 WQGNJTXLUGHSHO-UHFFFAOYSA-N 310.397 2.523 0 30 DFAC CCN1CN=C(SCc2ccc(Br)cc2)NC1 144777 PWEGALMGXUMFLR-UHFFFAOYSA-N 314.252 2.878 0 30 DFAC C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C1C=CC=C1 1855593 SIPKIHWUIZUHLU-UHFFFAOYSA-N 315.369 2.835 0 30 DFAC CC(C)(C)OC(=O)N1CCN(c2c(F)cc(O)cc2F)CC1 216447241 FOHWFCWXVHLMBO-UHFFFAOYSA-N 314.332 2.728 0 30 DFAC Cn1c(SCC(=O)c2ccccc2)nnc1C(F)(F)F 123320 QZTGFRXMQQUKMZ-UHFFFAOYSA-N 301.293 2.809 0 30 DFAC O=C(Cc1cccc(Br)c1)N1CCSCC1 15042269 SGZGOGQIQDBUQN-UHFFFAOYSA-N 300.221 2.567 0 30 DFAC CCCCN(CCCCS(=O)(=O)O)c1ccc(N)c(C)c1 5424217 QTAOWEXRKVVCES-UHFFFAOYSA-N 314.451 2.852 0 30 DFAC FC(F)(F)C(F)(F)COc1cnc(Br)cn1 393834810 IQOYYBNUZJUVKJ-UHFFFAOYSA-N 307.016 2.816 0 30 DFAC Cc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 146287 DOCBLXGXFXBUDJ-UHFFFAOYSA-N 323.345 2.706 0 30 DFAC COc1ccc(CN2C(=O)CS[C@H]2c2cccnc2)cc1 104085 VEYHKJABWTVRDT-INIZCTEOSA-N 300.383 2.864 0 30 DFAC O=C(NC1CCN(C(=O)C2CCCCC2)CC1)c1ccccc1 87275 SMZSFUAYJUUOHT-UHFFFAOYSA-N 314.429 2.988 0 30 DFAC Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)O 118725405 NQACFNIHDULWSY-UHFFFAOYSA-N 312.116 2.791 0 30 DFAC C=CC(=O)OC[C@H]1[C@H]2C[C@H]([C@H]3CCC[C@H]23)[C@H]1COC(=O)C=C 196293609 PHBAKVPDAOWHDH-WGGGBPLMSA-N 304.386 2.743 0 30 DFAC CC(C)[C@H]1CC[C@@H](C)C[C@H]1Oc1c(O)ccc([C@@H](O)CN)c1N 263584085 JOSGXPMTWBPDQD-AVRGHOLYSA-N 322.449 2.806 0 30 DFAC CC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)s1 54861656 QGGITSLWJYVVBM-UHFFFAOYSA-N 301.415 2.668 0 30 DFAC COC(=O)CCCCCN1CCN(c2ccc(C)cc2)CC1 4336085 MIBRCZYMDCPSGA-UHFFFAOYSA-N 304.434 2.850 0 30 DFAC CON=CC(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 254619687 WNSRKTPTOZBWLN-UHFFFAOYSA-N 311.341 2.512 0 30 DFAC CC(C)(C)c1nc(CC(=O)N[C@H]2CCCC[C@@H]2CN)cs1 236629552 IJTFYOUIAGKPGY-YPMHNXCESA-N 309.479 2.617 0 30 DFAC CON=CC(C=NOC)=C(O)c1ccc(Br)cc1 254631027 OJDXSPTVZLXTJM-UHFFFAOYSA-N 313.151 2.983 0 30 DFAC CC1=C(C#N)[C@H](C=NOCc2ccc(F)cc2Cl)CC(=O)N1 254828403 LWKMXUGZGKPHSI-NSHDSACASA-N 321.739 2.915 0 30 DFAC S=C(NCc1ccco1)Nc1ccc(C2=NCCO2)cc1 66215 DMWFVLCXGPMCBZ-UHFFFAOYSA-N 301.371 2.543 0 30 DFAC CCOC(=O)[C@H](F)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1 950757334 VFBMYPLSVDZKSE-NWDGAFQWSA-N 303.374 2.925 0 30 DFAC Cn1cc(S(=O)(=O)Cl)c2cccc(Br)c21 118228298 ZCIVZOSXUQYNEQ-UHFFFAOYSA-N 308.584 2.868 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]2[C@@H]1Cc1ccccc1 309958608 VYYQPGBIKIFJCF-JYJNAYRXSA-N 302.418 2.684 0 30 DFAC CC(=O)CCC(=O)OCC(=O)c1ccc(C(F)(F)F)cc1 4382804 MKRFMZHGVUTSTO-UHFFFAOYSA-N 302.248 2.801 0 30 DFAC CN(CCn1cc(Br)cn1)C(=O)OC(C)(C)C 116582858 YLXHVJPCPLQZLE-UHFFFAOYSA-N 304.188 2.513 0 30 DFAC CCOc1cccc(OCC)c1C(=O)NC[C@@H]1CCCN1CC 2021787 VNUJTHGUDBHRKM-AWEZNQCLSA-N 320.433 2.698 0 30 DFAC CC(C)(C)C(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1 105899 YWRSPSAXTBGPHL-UHFFFAOYSA-N 312.295 2.974 0 30 DFAC CN(C(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1Cc1noc(O)n1 96330725 KJMOTNYHLQDYEP-MNOVXSKESA-N 311.382 2.743 0 30 DFAC NN=CC(=NNc1ccccc1)C(=O)c1ccc(Cl)cc1 254559078 VVRLWWQRSHQBDB-UHFFFAOYSA-N 300.749 2.935 0 30 DFAC O=C(c1ccc(F)cc1)C1CCN(C[C@H](O)C(F)(F)F)CC1 4389283 RGXKEGBLLCRLAL-ZDUSSCGKSA-N 319.298 2.644 0 30 DFAC Cc1ccc(NS(=O)(=O)c2c(C)nn(C)c2Cl)c(C)c1 141690 MJVUESRSLFWWKR-UHFFFAOYSA-N 313.810 2.800 0 30 DFAC N=C(NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccccc1 15924044 ZDMPSAPHXKVSDW-UHFFFAOYSA-N 323.274 2.778 0 30 DFAC Cc1ccc(OC[C@H](O)CNC2Cc3ccccc3C2)cc1C 119200 ZDNVKJORSKCXID-LJQANCHMSA-N 311.425 2.800 0 30 DFAC CCNC(=S)Nc1cccc(NC(=O)c2ccccc2O)c1 13657892 LQJWEDDWWRQTQX-UHFFFAOYSA-N 315.398 2.951 0 30 DFAC COC(Cn1c(SC)nnc1-c1ccc(Cl)cc1)OC 123931 ZKRWAPYKMZDVEN-UHFFFAOYSA-N 313.810 2.939 0 30 DFAC CCOC(=O)c1[nH]c2ccc(C(C)=O)cc2c1CCN(C)C 1854961 HZAKRLXAOMLYBB-UHFFFAOYSA-N 302.374 2.651 0 30 DFAC O=S(=O)(Nc1cccc(C(F)(F)F)n1)c1ccccc1 116600952 VEBRKBQTEDYHGI-UHFFFAOYSA-N 302.277 2.901 0 30 DFAC CC[C@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1C(=O)OC 72233161 NCQLOQVVFDLORH-LSDHHAIUSA-N 305.374 2.844 0 30 DFAC CCOC(=O)[C@H](F)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 950757336 VFBMYPLSVDZKSE-VXGBXAGGSA-N 303.374 2.925 0 30 DFAC CS(=O)(=O)Oc1c(-c2ccccc2)oc2ccccc2c1=O 3129283 NUBLNDHJCKLONX-UHFFFAOYSA-N 316.334 2.798 0 30 DFAC CON=C[C@@H](C(C)=O)C(=O)Nc1ccc(Cl)cc1Cl 254834561 DKNRIMBNVMLKHV-VIFPVBQESA-N 303.145 2.769 0 30 DFAC O=C1CCN(Cc2ccccc2)C(=O)N1c1ccc2c(c1)CCO2 152885 YBULIGWWPANTBU-UHFFFAOYSA-N 322.364 2.980 0 30 DFAC O=c1oc2cc(OP(=O)(O)O)ccc2cc1-c1ccccc1 2386950 NYXQWPGNUNKHMM-UHFFFAOYSA-N 318.221 2.932 0 30 DFAC Cc1noc(C)c1C(=O)NCc1ccc(-c2csnn2)cc1 106472 BKBWZKZVVXHAHE-UHFFFAOYSA-N 314.370 2.740 0 30 DFAC CSc1c(-c2ccccn2)c(N)nn1C(=O)c1cccs1 130033 JKOSYNPIOQOIGG-UHFFFAOYSA-N 316.411 2.999 0 30 DFAC CSc1nc(N)n(-c2ncc(C(F)(F)F)cc2Cl)n1 4394790 ITMMTGGKWDWORQ-UHFFFAOYSA-N 309.704 2.639 0 30 DFAC COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)cc2)c1OC 198659075 SZGNXFGJMDIUTD-UHFFFAOYSA-N 302.282 2.767 0 30 DFAC COCOc1ccc(C(=O)CC(=O)c2ccccc2O)cc1 100223128 ZCDBKUORDNRCKB-UHFFFAOYSA-N 300.310 2.831 0 30 DFAC CCOC(=O)c1cc2cc(OC)ccc2nc1C(=O)OCC 32099223 BMDXCKCYORWXPC-UHFFFAOYSA-N 303.314 2.597 0 30 DFAC O=C1CN(Cc2ccccc2)CC[C@H]1C(=O)OCc1ccccc1 113637999 CLACVADEAABMRD-GOSISDBHSA-N 323.392 2.821 0 30 DFAC CC(=O)Oc1ccccc1C(=O)O[C@@H]1OC(=O)c2ccccc21 1846468 SHCYQUDTKWHARF-KRWDZBQOSA-N 312.277 2.638 0 30 DFAC in-man CCOC(=O)C(=CNc1c(F)cccc1Cl)C(=O)OCC 3137879 HXSXGVSSVUDTRA-UHFFFAOYSA-N 315.728 2.901 0 30 DFAC O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]1c1cccnc1 129641 FXBHMBPJGTXZIR-OAHLLOKOSA-N 306.362 2.747 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@H](CCO[C@H]2CCCNC2)C1 1535991296 RZLSJAJJDFKGMZ-CABCVRRESA-N 312.454 2.792 0 30 DFAC CC(C)(C)OC(=O)N1CC2(C1)CC(CN)(c1ccccc1)C2 1535645033 PUWPLSLIDDCWTN-UHFFFAOYSA-N 302.418 2.914 0 30 DFAC CCOC(=O)/C=C1/CC[C@@H](NC(=O)OCc2ccccc2)C1 888084842 DQJOZRQVIIHUIH-QKXCFHHRSA-N 303.358 2.955 0 30 DFAC COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)SCC[C@]314 205158887 UCZIVGAXOYDXIF-ZPNMRXEQSA-N 302.395 2.735 0 30 DFAC CN(C)C[C@@H]1CO[C@]2(O1)c1ccccc1COc1ccccc12 1846394 CMEBTCWURHMCEE-BEFAXECRSA-N 311.381 2.757 0 30 DFAC in-man O=S(=O)(O)SCCNCCCCCc1ccccc1 31333116 WIOLAWBMDVBVDE-UHFFFAOYSA-N 303.449 2.525 0 30 DFAC CN(C)CCCN1c2ccccc2[S@](=O)c2cccnc21 65748553 BKBKPQMXDHFVLU-OAQYLSRUSA-N 301.415 2.652 0 30 DFAC in-vitro CC(C)(C)OC(=O)N1CC[C@@](Nc2ccccc2)(C(=O)O)C1 953089909 KTMWARWOMZWWRJ-INIZCTEOSA-N 306.362 2.563 0 30 DFAC CCCc1cnc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc1 66635 GGFSJAVOKOQKKM-UHFFFAOYSA-N 320.437 2.876 0 30 DFAC Cc1nccn1C[C@H]1CCc2c(c3cccc(O)c3n2C)C1=O 44699635 XVDKMEPUFIAQFH-GFCCVEGCSA-N 309.369 2.834 0 30 DFAC in-vitro CCOc1cc(N)ccc1C(=O)OCCCN1CCCCC1 2020398 CRTSEPNNNCQTLG-UHFFFAOYSA-N 306.406 2.700 0 30 DFAC COc1cccc([C@@H]2[C@@H]3CNC[C@@H]3CN2C(=O)OC(C)(C)C)c1 379476722 VSNKIQYMAGITKE-FVQBIDKESA-N 318.417 2.823 0 30 DFAC O=C1[C@H]2SCCN2C(=S)N1c1cccc(C(F)(F)F)c1 170716 ICTHHAHARRRIFZ-SNVBAGLBSA-N 318.345 2.712 0 30 DFAC O=C(Nc1nc2cccc(-c3ccoc3)n2n1)c1cccnc1 149617854 VKYDNISWSILHSL-UHFFFAOYSA-N 305.297 2.637 0 30 DFAC CCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 171642 SMCUMUSHPASMPO-UHFFFAOYSA-N 303.793 2.947 0 30 DFAC Cc1cc(S(=O)(=O)NCc2ccc3c(c2)CCO3)c(C)s1 131682 BDEKPVZQOVWDTF-UHFFFAOYSA-N 323.439 2.778 0 30 DFAC COC(=O)c1ccc(I)c2ncccc12 205696832 YVPNRNIXFJEMCP-UHFFFAOYSA-N 313.094 2.626 0 30 DFAC CN(C)C[C@H]1COC2(O1)c1ccccc1CCc1ccccc12 4626628 QZYFQEXKWXCXJQ-KRWDZBQOSA-N 309.409 2.963 0 30 DFAC in-man O=C(O)CSCc1ccccc1I 95934841 CMVSBSVJANUWRF-UHFFFAOYSA-N 308.140 2.609 0 30 DFAC CN(C)c1ncc(Br)cc1C(=O)OC(C)(C)C 725328002 FIEHFDOIPYPJRB-UHFFFAOYSA-N 301.184 2.865 0 30 DFAC O[C@@H](CNC1Cc2ccccc2C1)COc1ccc(Cl)cc1 119224 CDTISHZHBRKFIN-KRWDZBQOSA-N 317.816 2.837 0 30 DFAC Cc1cc(Br)c([C@H](O)c2cc(C)n(C)n2)s1 334163814 IUZDNDBCJNHDQH-SNVBAGLBSA-N 301.209 2.943 0 30 DFAC CN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1 125241 XHKAHVBJKZYPHW-UHFFFAOYSA-N 303.309 2.869 0 30 DFAC CN1CCN(CCN[C@@H](Cc2ccccc2)c2ccccc2)CC1 22036101 DMNHKFGNEACKMZ-NRFANRHFSA-N 323.484 2.807 0 30 DFAC CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C1=N[C@@H](O)CS1 212326129 DVOBNZJJTUONTL-OLZOCXBDSA-N 322.430 2.586 0 30 DFAC CC[C@@H]1CN(C(=O)CCOc2cc(C)cc(C)c2)CC[C@H]1N 648125512 QEKKCYVRHVLPGH-NVXWUHKLSA-N 304.434 2.658 0 30 DFAC CCCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(F)c(Cl)c2)n1 18155090 GJYXOINLXWSBDM-UHFFFAOYSA-N 323.759 2.573 0 30 DFAC CC(C)(C)OC(=O)N1C=C(Br)CC[C@H]1C(=O)O 1531864985 GAVKWICCZPSJSU-QMMMGPOBSA-N 306.156 2.707 0 30 DFAC CC(C)(C)OC(=O)NC[C@@H](O)c1ccc2c(c1)COC(C)(C)O2 137711361 XBKHRWZUBFHWJU-CYBMUJFWSA-N 323.389 2.890 0 30 DFAC COc1ccc(CN[C@H](C)[C@H](O)c2ccccc2)cc1OC 31771199 VVQHUKVVWXNUGL-ACJLOTCBSA-N 301.386 2.916 0 30 DFAC CCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CCO3)cc1 131677 OLQUWACOFAFKFP-UHFFFAOYSA-N 317.410 2.662 0 30 DFAC O[C@H](CNC1Cc2ccccc2C1)COc1ccc(Cl)cc1 119228 CDTISHZHBRKFIN-QGZVFWFLSA-N 317.816 2.837 0 30 DFAC CN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@@H]1Cc1noc(O)n1 96330724 KJMOTNYHLQDYEP-GHMZBOCLSA-N 311.382 2.743 0 30 DFAC CCOC(=O)[C@@H](Cc1cc(Cl)sc1Cl)NC(C)=O 2265362287 YKHNJHPAUGRFFR-MRVPVSSYSA-N 310.202 2.665 0 30 DFAC Cc1nnsc1C(=O)NCc1csc(-c2cccs2)n1 4389379 RRSJKFAOQQMASE-UHFFFAOYSA-N 322.440 2.962 0 30 DFAC CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C1=N[C@H](O)CS1 212326047 DVOBNZJJTUONTL-CHWSQXEVSA-N 322.430 2.586 0 30 DFAC COC(=O)Cc1cc(Br)cc(Br)c1O 196130457 XDOIIYQCWBRFOY-UHFFFAOYSA-N 323.968 2.633 0 30 DFAC O=C(O)C=CC(=O)Nc1ccc(Sc2ccccn2)cc1 2265279832 WRKYAWARUKETGX-UHFFFAOYSA-N 300.339 2.812 0 30 DFAC C[C@@H]1CC[C@H]2C(=O)N(C3CC(C)(C)NC(C)(C)C3)C(=O)[C@H]2C1 256009984 WWHKCKYSXZTSEP-BNOWGMLFSA-N 306.450 2.717 0 30 DFAC CC(C)[C@H]1CC[C@@H](C)C[C@@H]1Oc1c(O)ccc([C@@H](O)CN)c1N 263584087 JOSGXPMTWBPDQD-MPTQWLOMSA-N 322.449 2.806 0 30 DFAC CN1C(=O)[C@@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc21 2005018 RMFYWNFETXNTIQ-OAHLLOKOSA-N 318.735 2.611 0 30 DFAC in-man CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(F)(F)c1ccccc1 685945266 MRQJRQRMAWZNTO-JTQLQIEISA-N 301.289 2.756 0 30 DFAC COCc1cc(O)n2nc(Nc3cc(Cl)ccc3C)nc2n1 12368409 WMRCVPJPTHPELM-UHFFFAOYSA-N 319.752 2.682 0 30 DFAC COC(=O)CN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(O)cc1 35323016 OVYPCEDGOOVVTQ-NSHDSACASA-N 309.362 2.863 0 30 DFAC Cc1nn(C)c2ncc(C(N)=O)c(Oc3ccc(Cl)cc3)c12 149626 SJZZXLIAMAIGRA-UHFFFAOYSA-N 316.748 2.821 0 30 DFAC COc1ccc(-c2nc(COc3ccc4nonc4c3)no2)cc1 169353 FMYNNERBLJZHLT-UHFFFAOYSA-N 324.296 2.860 0 30 DFAC COc1cccc(C(=O)CCN[C@H](C)[C@@H](O)c2ccccc2)c1 2018342 GDYUVHBMFVMBAF-AUUYWEPGSA-N 313.397 2.980 0 30 DFAC CC[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)OC 72233158 NCQLOQVVFDLORH-CABCVRRESA-N 305.374 2.844 0 30 DFAC O=C(O)[C@H]1Cc2ccccc2N1C(=O)c1ccc(F)c(F)c1 238790496 UFUFMEROYINHLZ-CQSZACIVSA-N 303.264 2.621 0 30 DFAC COc1ccc(Cl)cc1NC(=O)C(=S)NCc1ccco1 172883 GVWGYBACTWDLEM-UHFFFAOYSA-N 324.789 2.997 0 30 DFAC Cn1ncc(Br)c1NC(=O)Nc1ccc(F)cc1 116842 NVBYPTLZDGOIHS-UHFFFAOYSA-N 313.130 2.966 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@H](CCOC2CCNCC2)C1 1535990996 PLGDEDYUPHERMC-CQSZACIVSA-N 312.454 2.792 0 30 DFAC CON=C[C@@H](c1ccc(Cl)nc1)S(=O)(=O)c1ccccc1 254625024 VLFSTQVOPVPJMF-ZDUSSCGKSA-N 324.789 2.882 0 30 DFAC Cn1nc(OC(C)(C)C(=O)NC(C)(C)C)cc1C(F)(F)F 4300728 VHAHXJNLZVTJSK-UHFFFAOYSA-N 307.316 2.511 0 30 DFAC CC1(C)N=C(N)N=C(N)N1c1cc(Cl)c(Cl)cc1Cl 16981838 IQDMZFSZJBZPLO-UHFFFAOYSA-N 320.611 2.832 0 30 DFAC CC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncccc12 79034114 IZDJVKWDKOLGAV-UHFFFAOYSA-N 314.366 2.784 0 30 DFAC Cn1nc(-c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=S 12370053 SKRGMYVVMPOHOZ-UHFFFAOYSA-N 301.293 2.534 0 30 DFAC OC1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1 66319 ATPBVXLVGOPOSI-UHFFFAOYSA-N 304.337 2.859 0 30 DFAC Nc1cnc(-c2cc(Br)c(Br)o2)nc1 50358849 XNUFHDBKSLZMNW-UHFFFAOYSA-N 318.956 2.844 0 30 DFAC in-vitro Cc1ccc(S(=O)(=O)C[C@H](C)NC(=O)OC(C)(C)C)cc1 95883403 FMERURXULXGLNC-LBPRGKRZSA-N 313.419 2.682 0 30 DFAC Cc1cc(-c2ccc(I)s2)nc(N)n1 95935474 HOYXBBCWVHDVLZ-UHFFFAOYSA-N 317.155 2.700 0 30 DFAC NCc1ccc(CNC(=O)[C@@H]2CCc3cc(F)ccc32)c(F)c1 659329954 ZJYDBZIDJYYJDM-MRXNPFEDSA-N 316.351 2.770 0 30 DFAC CCOC(=O)c1nc(COc2ccccc2Cl)nc(O)c1C 127556 WTKPUPGQVOSSAH-UHFFFAOYSA-N 322.748 2.900 0 30 DFAC Cc1cccc(C)c1NCCNC[C@@H](O)COc1ccccc1 33865916 JSOYIECVDDNOMT-QGZVFWFLSA-N 314.429 2.745 0 30 DFAC Cc1nn(C)c(Cl)c1C=NOC(=O)c1c(F)cccc1F 254758927 KDIQISJCGYDGDX-UHFFFAOYSA-N 313.691 2.851 0 30 DFAC CN(CCc1ccccn1)S(=O)(=O)c1cccc(Cl)c1 156229 FNOCDWYHXFYQKD-UHFFFAOYSA-N 310.806 2.598 0 30 DFAC CCN(CC)c1ccc2cc(C(=O)n3ccnc3)c(=O)oc2c1 25758936 HFXKNJHVXQURHV-UHFFFAOYSA-N 311.341 2.524 0 30 DFAC CCOC(=O)C(=O)c1c(NC(=O)OC(C)(C)C)cccc1OC 113473834 MSHAIANGYWUQCF-UHFFFAOYSA-N 323.345 2.788 0 30 DFAC CON=C[C@H](c1ccc(Cl)nc1)S(=O)(=O)c1ccccc1 254625021 VLFSTQVOPVPJMF-CYBMUJFWSA-N 324.789 2.882 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](CO)c1ccc(C(F)(F)F)nc1 393901771 AJQCSYVUJBNVRS-VIFPVBQESA-N 306.284 2.659 0 30 DFAC CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C 39641558 YVTXGMUWKRUQFM-CZUORRHYSA-N 315.479 2.830 0 30 DFAC c1ccc2c(c1)N1CC3(CCCCC3)CN[C@H]1C21OCCO1 59606988 CLGWYEIHVYRXAM-MRXNPFEDSA-N 300.402 2.586 0 30 DFAC COc1cccc(NC(=O)c2cc(OC)c(OC)cc2OC)c1 496866 RHBIITRQPJEXQX-UHFFFAOYSA-N 317.341 2.973 0 30 DFAC CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 95698684 HGOBPXNSFFBBQZ-AWEZNQCLSA-N 304.390 2.702 0 30 DFAC CCn1c(Cn2ccnc2-c2nccs2)nc2ccncc21 86860304 FFLKHPQXHSKFLS-UHFFFAOYSA-N 310.386 2.820 0 30 DFAC O=S(=O)(Nc1ccc(C(F)(F)F)cn1)c1ccccc1 158481 NSXKYUJNYQTJLA-UHFFFAOYSA-N 302.277 2.901 0 30 DFAC COc1ccc2c(c1)[C@@]1(CC=CCC1)[C@H](N1CCOCC1)O2 223462280 DKCIZLOHMRLCFV-MSOLQXFVSA-N 301.386 2.724 0 30 DFAC C[C@@H]1CC[C@@H]2C(=O)N(C3CC(C)(C)NC(C)(C)C3)C(=O)[C@H]2C1 256009985 WWHKCKYSXZTSEP-XBFCOCLRSA-N 306.450 2.717 0 30 DFAC CN[C@H]1[C@H](O)C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 267329013 PPPXYPPFQFAPMY-LHIBYTEYSA-N 301.430 2.807 0 30 DFAC O=C(O)CCN1CCN(Cc2cc(Cl)sc2Cl)CC1 308351788 BLUSWXCOCWOWGO-UHFFFAOYSA-N 323.245 2.647 0 30 DFAC CC(C)[C@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@@H]1C)c1ccccc1 31283719 MLORIUYYKBHBAX-LSBZLQRGSA-N 317.429 2.556 0 30 DFAC Fc1ccccc1-n1nnnc1-c1cnccc1C(F)(F)F 77794 FXXFKILDMUTTGV-UHFFFAOYSA-N 309.226 2.882 0 30 DFAC C=CC(=O)OC[C@H]1[C@H]2C[C@H]([C@@H]3CCC[C@H]23)[C@H]1COC(=O)C=C 2577050 PHBAKVPDAOWHDH-SQNSNAQRSA-N 304.386 2.743 0 30 DFAC COc1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1 238855288 RGTVWKKHWZDFNK-QZTJIDSGSA-N 311.381 2.995 0 30 DFAC O=C(CCN1CCOCC1)Nc1cc(Cl)cc(Cl)c1 20421125 AFZWMCQTSRNBIA-UHFFFAOYSA-N 303.189 2.654 0 30 DFAC O=C(C(=O)N1CCCC1)c1c[nH]c2ccc(Br)cc12 40448685 WDCRWMFQABHAKT-UHFFFAOYSA-N 321.174 2.736 0 30 DFAC Cc1ccc(S[C@@H]2O[C@@H](C)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)cc1 139143028 PNBWYCHINJWQQT-MQFWEAQZSA-N 310.415 2.713 0 30 DFAC O=C(O)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 28973446 XDDJGVMJFWAHJX-AWEZNQCLSA-N 314.728 2.583 0 30 DFAC fda O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(-c2cnco2)cc1 100382438 LEGPXZBIINJATO-RKLWJJNISA-N 324.336 2.803 0 30 DFAC COC(=O)c1c(C(=O)OCc2ccccc2F)[nH]c(C)c1C 45235341 LUPIOGBJUOXSJJ-UHFFFAOYSA-N 305.305 2.914 0 30 DFAC COC(=O)c1c(C)ccc(C(C)C)c1OCCN1CCOCC1 31982794 STLWFARPOWOHSM-UHFFFAOYSA-N 321.417 2.616 0 30 DFAC Cc1ccc(-n2ncc(N(C)n3cccc3)c(Cl)c2=O)cc1 132071 LTCKCYJSLCHKPS-UHFFFAOYSA-N 314.776 2.895 0 30 DFAC C[C@@H]1CC[C@@H]2C(=O)N(C3CC(C)(C)NC(C)(C)C3)C(=O)[C@@H]2C1 103834363 WWHKCKYSXZTSEP-KWCYVHTRSA-N 306.450 2.717 0 30 DFAC O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(F)(F)F 136382871 HGRWZNXUNKVNMS-JTQLQIEISA-N 305.252 2.709 0 30 DFAC CC[C@H](C)NC[C@H](O)COc1cccc2cc(C(C)=O)oc12 2007488 GTROMCBCQWPZHN-FZMZJTMJSA-N 305.374 2.763 0 30 DFAC COc1cc(-c2cc(OC)c3c(c2)OCO3)cc2c1OCO2 2265351741 JYMSJLZMHCBWAG-UHFFFAOYSA-N 302.282 2.828 0 30 DFAC CC(=O)S[C@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O 100394084 DHQLMIMAFIJCGZ-JTQLQIEISA-N 317.288 2.617 0 30 DFAC COc1ccc(-c2c(O)c3ccc(OC)cc3n(C)c2=O)cc1 100293614 NYKDZWDLFSDERX-UHFFFAOYSA-N 311.337 2.928 0 30 DFAC CN(c1cncc(Cl)n1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 278821048 JFDSJGTZIZCLEL-SNVBAGLBSA-N 312.801 2.576 0 30 DFAC O=C(NC1Cc2ccccc2C1)c1nnc(-c2ccccc2)o1 154741 UHJWCMLGXRFXBE-UHFFFAOYSA-N 305.337 2.634 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@H]2[C@H]1Cc1ccccc1 309958606 VYYQPGBIKIFJCF-ARFHVFGLSA-N 302.418 2.684 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H](C[C@H]2COCCN2)c2ccccc21 675050862 VFOIMBYWNMLAAF-KGLIPLIRSA-N 318.417 2.904 0 30 DFAC COc1ccc2c(c1)[C@]1(CC=CCC1)[C@@H](N1CCOCC1)O2 223462332 DKCIZLOHMRLCFV-ZWKOTPCHSA-N 301.386 2.724 0 30 DFAC Cc1c(C(=O)Oc2cc(Cl)cc(Cl)c2)n(C)oc1=O 121814 JDLOCKCNUUNXCQ-UHFFFAOYSA-N 302.113 2.813 0 30 DFAC Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2 53151333 MMCMKWDIEUZMQB-UHFFFAOYSA-N 307.401 2.773 0 30 DFAC in-vivo CCCC[C@@H](CC)CNC(=O)C[C@@H](C)OC(=O)CCC(=O)O 3871806 CQONVBIGUJWUFE-CHWSQXEVSA-N 315.410 2.506 0 30 DFAC in-man Brc1n[nH]c2c(I)cccc12 40448374 CSVJSYJEYYTJPV-UHFFFAOYSA-N 322.931 2.930 0 30 DFAC O=C(O)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 28973441 XDDJGVMJFWAHJX-CQSZACIVSA-N 314.728 2.583 0 30 DFAC fda CC[C@H](C)[C@@H]([C@H](CC(=O)O)OC)N(C)C(=O)OC(C)(C)C 309623224 GFPJDRFAAIJFSY-GVXVVHGQSA-N 303.399 2.758 0 30 DFAC O=C(NC(=O)c1ccccc1O)c1ccc(C(F)(F)F)cc1 155893 UHQHSGCKGVRYHM-UHFFFAOYSA-N 309.243 2.981 0 30 DFAC O=C(O)c1c(Br)ccc(Br)c1C(=O)O 91365361 CRPLMCJJHHCGRP-UHFFFAOYSA-N 323.924 2.608 0 30 DFAC Clc1ccc(-c2cc(I)on2)cn1 669371636 LPFSOYKYLSJFBJ-UHFFFAOYSA-N 306.490 2.995 0 30 DFAC O=S(=O)(NCc1ccc(F)cc1F)c1ccc(F)cc1F 142083 NDMHFVZRVCBJDK-UHFFFAOYSA-N 319.279 2.722 0 30 DFAC O=C1OC(=CN2CCN(c3ccccc3)CC2)c2ccccc21 2265279030 AUZZAWWMAVSJOU-UHFFFAOYSA-N 306.365 2.978 0 30 DFAC CCOC(=O)c1sc(COc2ccc3nonc3c2)nc1C 169235 XURNXRYQXHWJFQ-UHFFFAOYSA-N 319.342 2.743 0 30 DFAC COc1ccc(C2=NO[C@@H](CNC(=O)OC(C)(C)C)C2)cc1 238854012 MBUCCJCLSMDFLE-CYBMUJFWSA-N 306.362 2.713 0 30 DFAC CNC(=O)c1cc(Oc2ccc(N=c3cc[nH]cc3)cc2)ccn1 1173883537 LWQGKRITLBVBCU-UHFFFAOYSA-N 320.352 2.794 0 30 DFAC COc1ccc(CN[C@@H](CO)c2ccccc2)c(OC)c1OC 128381 FRVAXXFBVSBURE-HNNXBMFYSA-N 317.385 2.536 0 30 DFAC CSc1nc(N)c(N(C=O)Cc2ccccc2)c(SC)n1 1599204 PEDGFXUVZZLFSH-UHFFFAOYSA-N 320.443 2.666 0 30 DFAC Cc1nc(Br)c2n1CCN(C(=O)OC(C)(C)C)C2 238479923 UHCJBZVVKGIHAS-UHFFFAOYSA-N 316.199 2.705 0 30 DFAC CC[C@]1(Br)C(=O)N(c2ccccc2)C(=O)N=C1O 21986396 MYZGLFDNZRJAMY-GFCCVEGCSA-N 311.135 2.653 0 30 DFAC CC(C)(C)OC(=O)N1CCC(NCc2ccccc2)=CC1=O 91353271 WWBYQOACZOSPDK-UHFFFAOYSA-N 302.374 2.828 0 30 DFAC COc1ccc(CCNc2ncnc3ncccc23)cc1OC 41472878 XIPORNAGQOVIKV-UHFFFAOYSA-N 310.357 2.697 0 30 DFAC COc1ccc(CN[C@@H](C)[C@@H](O)c2ccccc2)cc1OC 31771196 VVQHUKVVWXNUGL-SCLBCKFNSA-N 301.386 2.916 0 30 DFAC O=C(O)[C@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)cc1 21517484 YSKDXWQGOWKETP-CQSZACIVSA-N 301.729 2.996 0 30 DFAC COc1cc(OC)cc(N2C(=O)[C@@H]3CC(C)=C(C)C[C@H]3C2=O)c1 100207659 PFZVUVJZKBLUBO-HZPDHXFCSA-N 315.369 2.940 0 30 DFAC CC(C)(O)C(C)(C)OB(O)c1cccc(Cc2ccccc2)c1 200331857 HMARQOXNKXTQEK-UHFFFAOYSA-N 312.218 2.531 0 30 DFAC O=C1C[C@H](N2CCCCC2)C(=O)N1c1ccc(F)c(Cl)c1 20223490 YRMAWOLLCQPOQK-ZDUSSCGKSA-N 310.756 2.597 0 30 DFAC Ic1ccc(OCCN2CCCC2)cc1 42224319 CWRJPBXIVVHQOC-UHFFFAOYSA-N 317.170 2.766 0 30 DFAC O=C(O)CSCC(=O)NC(c1ccccc1)c1ccccc1 4371557 GCIKWCTYFPKGBB-UHFFFAOYSA-N 315.394 2.710 0 30 DFAC O=S(=O)(CCN1CCC(C(F)(F)F)CC1)c1ccccc1 63598809 KVARKJRRTJSZTP-UHFFFAOYSA-N 321.364 2.735 0 30 DFAC CCOC(=O)c1c(CO)csc1NC(=O)OC(C)(C)C 90464036 RXTQNEAXBKTRJY-UHFFFAOYSA-N 301.364 2.764 0 30 DFAC CN(C(=O)c1c(O)n(C)c2ccccc2c1=O)c1ccccc1 5783605 ONCYIVQBAJEKOT-UHFFFAOYSA-N 308.337 2.521 0 30 DFAC CCOC(=O)[C@@H](F)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 950757333 VFBMYPLSVDZKSE-NEPJUHHUSA-N 303.374 2.925 0 30 DFAC Cc1c(O)c(C(=O)C=CN(C)C)cc2c3c(c(=O)oc12)CCC3 95904863 MYCJCNUDEFYYGK-UHFFFAOYSA-N 313.353 2.554 0 30 DFAC Cc1nc2c3c(ccn2c1C)[C@H](O)[C@H](O)[C@@H](c1ccccc1)N3 3823389 FHHGNULEXOWEKU-HYVNUMGLSA-N 309.369 2.512 0 30 DFAC CC(C)(C(=O)O)c1ncc(Br)cc1Br 307293010 LKIBSECSMOAIFG-UHFFFAOYSA-N 322.984 2.969 0 30 DFAC CSc1cccc(NC(=O)C(=O)NCc2ccccc2)c1 4344531 IYDDZLXNDVJJGW-UHFFFAOYSA-N 300.383 2.663 0 30 DFAC Brc1ccc(-c2nc(C3CCNCC3)no2)cc1 62253534 YSRFYZQPMNBUSK-UHFFFAOYSA-N 308.179 2.966 0 30 DFAC CC(=O)c1ccc(Cl)cc1OS(=O)(=O)C(F)(F)F 201859283 WZUVAQGBZDTUQV-UHFFFAOYSA-N 302.657 2.771 0 30 DFAC CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=S 144356120 XKAUHHTXJNCNME-UHFFFAOYSA-N 302.396 2.759 0 30 DFAC Cc1nc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c1C(=O)O 958748781 KDARDKGBHKPSFX-SNVBAGLBSA-N 309.366 2.531 0 30 DFAC O=C(NC(=O)N1CCSC1)c1c(Cl)cccc1Cl 166257 QMELANXOYVRQTA-UHFFFAOYSA-N 305.186 2.850 0 30 DFAC Oc1ccc(-n2nnnc2SCc2cc(F)cc(F)c2)cc1 119177 JPEYLJRXDVIZEN-UHFFFAOYSA-N 320.324 2.938 0 30 DFAC Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccccc3)ccc12 153350 NUWZWXYSZGAPCD-UHFFFAOYSA-N 315.350 2.902 0 30 DFAC O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCCCC1 126058 FAGMSFIMWXMWOE-UHFFFAOYSA-N 308.428 2.985 0 30 DFAC COc1ccc([C@H](C)Cn2cc[nH]c2=O)cc1OCC1CC1 24222 ACBYRQONKZKIIY-GFCCVEGCSA-N 302.374 2.778 0 30 DFAC in-man Cc1ccc(S(=O)(=O)C[C@@H](C)NC(=O)OC(C)(C)C)cc1 95883402 FMERURXULXGLNC-GFCCVEGCSA-N 313.419 2.682 0 30 DFAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCO 3170135 OHNZBTSJKHUGGA-UHFFFAOYSA-N 315.156 2.679 0 30 DFAC O=S(=O)(C=Cc1ccc2c(c1)OCO2)Nc1ccccc1 2265279486 UBTVFRCAISEUPB-UHFFFAOYSA-N 303.339 2.828 0 30 DFAC c1ccc(-c2n[nH]cc2CN2CCN(c3ccccn3)CC2)cc1 151967 RNOAVQOHYLYODA-UHFFFAOYSA-N 319.412 2.794 0 30 DFAC CCOC(=O)c1cn2nc(Oc3cccc(F)c3)ccc2n1 158088 IKPHJIMTRJYQSP-UHFFFAOYSA-N 301.277 2.837 0 30 DFAC Cc1ccc(S(=O)(=O)N2CCC(=O)c3ccccc3C2)cc1 504737092 PPPMRLNCMGMKOI-UHFFFAOYSA-N 315.394 2.772 0 30 DFAC COc1cc2c(cc1OC)[C@H]1c3ccccc3NC(=O)CN1CC2 173405 LZRKPTHNNRMZMS-LJQANCHMSA-N 324.380 2.603 0 30 DFAC O=Cc1c(F)c(I)nc2ccccc12 2506572 MVGALWRZKWOXFY-UHFFFAOYSA-N 301.058 2.791 0 30 DFAC COc1ccccc1-c1cc(=O)c2c(O)cc(OC)c(O)c2o1 105740820 BDFXMYWHFMODCU-UHFFFAOYSA-N 314.293 2.888 0 30 DFAC biogenic O=C(OCc1ccccc1)N1C[C@@H](CO)CC[C@H]1C(F)(F)F 390773981 NCKZYIHLZZGRGW-STQMWFEESA-N 317.307 2.958 0 30 DFAC C[C@@H](N[S@@](=O)C(C)(C)C)c1cc(N)ncc1-c1ccccn1 669333257 KRTPXBYZUQFOTH-XFNZEKPQSA-N 318.446 2.839 0 30 DFAC CCn1nc(C)cc1C(=O)OCC(=O)c1ccc(Cl)cc1 119659 VGKYYBXQYCAQPI-UHFFFAOYSA-N 306.749 2.905 0 30 DFAC Cn1nc(NC(=O)CC(C)(C)CC(=O)O)c2c(F)cccc21 118989 RAFXCXZNMSSQNX-UHFFFAOYSA-N 307.325 2.542 0 30 DFAC CC(C)(C)OC(=O)N1CCC(Nc2ccnc(Cl)n2)CC1 38579769 OQEUJMDPPLHAEV-UHFFFAOYSA-N 312.801 2.941 0 30 DFAC CCOC(=O)c1cc(S(=O)(=O)C(C)C)c(SC)s1 126046 YBIIEFZTNCMEHF-UHFFFAOYSA-N 308.446 2.829 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](CO)Cc1cc(F)c(F)cc1F 1885089683 JIHNFKLLIFSCHO-SECBINFHSA-N 305.296 2.532 0 30 DFAC COc1cc2c(cc1OC)[C@@H]1c3ccccc3NC(=O)CN1CC2 173402 LZRKPTHNNRMZMS-IBGZPJMESA-N 324.380 2.603 0 30 DFAC CCC(=O)c1cccc(N[C@H](CC(C)C)C(=O)O)c1C(=O)O 35024373 XAPOPSQDCLWKOB-GFCCVEGCSA-N 307.346 2.889 0 30 DFAC Fc1ccc(Br)c(I)n1 306231522 BEZIQHCXKAEIMB-UHFFFAOYSA-N 301.884 2.588 0 30 DFAC CN(C[C@H](O)CNC(=O)c1ccccc1Cl)c1ccccc1 39206297 MOJAPVMKZBMFTP-CQSZACIVSA-N 318.804 2.567 0 30 DFAC Cn1cc(CCCC(=O)N2CCc3nc[nH]c3C2)c2ccccc21 1565524632 PVFFISHEEWVJJK-UHFFFAOYSA-N 322.412 2.809 0 30 DFAC Cc1nc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)oc1C(=O)O 399521191 JWUUWQWFUAOIQP-SNVBAGLBSA-N 310.350 2.796 0 30 DFAC O=C(O)CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 150338 VUAVCABCAVQEGO-UHFFFAOYSA-N 315.169 2.539 0 30 DFAC CC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccc(F)cc1 71372325 IIFVYKFVFDAQKR-CYBMUJFWSA-N 310.369 2.918 0 30 DFAC CSc1ccc(NN=C(C#N)S(=O)(=O)C(C)(C)C)cc1 254559237 RZYWHOPOHRFRMI-UHFFFAOYSA-N 311.432 2.871 0 30 DFAC Cc1ccc(C(=O)Nc2ccc3c(c2)CS(=O)(=O)C3)cc1 169487 FAVHQDGQDZNREP-UHFFFAOYSA-N 301.367 2.676 0 30 DFAC O=S(=O)(Cc1ccc(F)cc1)Cc1noc(C2CCC2)n1 114215 WEQWZFXZAHQVSI-UHFFFAOYSA-N 310.350 2.591 0 30 DFAC CCCCOc1cc(N)ccc1C(=O)OCCN(CC)CC 2018952 ZLMQPGUWYWFPEG-UHFFFAOYSA-N 308.422 2.946 0 30 DFAC in-man NC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 130660 DCKYXXJKJFMWFZ-UHFFFAOYSA-N 317.185 2.668 0 30 DFAC COC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1 143534 GXOUBLOGWVCJCB-UHFFFAOYSA-N 320.395 2.662 0 30 DFAC CC(C)(C)OC(=O)COc1cc(Br)cc(C=O)c1 2265385291 DQRJWNNZVIRTQC-UHFFFAOYSA-N 315.163 2.982 0 30 DFAC O=S(=O)(c1ccc2c(c1)CCO2)N1CCCc2ccccc21 157270 NJBGXNQIAXXITR-UHFFFAOYSA-N 315.394 2.763 0 30 DFAC O=S(=O)(NCc1cccs1)c1cccc2cccnc12 118390 IZQHRMJMTFIXTK-UHFFFAOYSA-N 304.396 2.775 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O 669371018 OFAZPSYXUKIJIK-WFJNFBTDSA-N 308.462 2.722 0 30 DFAC CCOC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1 157718 JVJUSBNRIJFGQD-UHFFFAOYSA-N 310.781 2.691 0 30 DFAC CCCCOC(=O)c1ccc(O)c(I)c1 66325918 LDGUZTFKHIQDJC-UHFFFAOYSA-N 320.126 2.954 0 30 DFAC CC(C)(C)OC(=O)N[C@H](CO)Cc1cc(F)c(F)cc1F 1885089684 JIHNFKLLIFSCHO-VIFPVBQESA-N 305.296 2.532 0 30 DFAC O=C1C(=CNc2ccc(Cl)cc2)CCN1c1ncccn1 2265279047 IKAZGXGHKFOFAH-UHFFFAOYSA-N 300.749 2.863 0 30 DFAC CC[C@@]1(Br)C(=O)N(c2ccccc2)C(=O)N=C1O 21986397 MYZGLFDNZRJAMY-LBPRGKRZSA-N 311.135 2.653 0 30 DFAC O=C(CC(=O)Nc1ccc(O)c(F)c1)Nc1ccc(F)cc1 115315186 RMQKLNLIYHNYQP-UHFFFAOYSA-N 306.268 2.638 0 30 DFAC CCn1c(CN2C(=O)CSc3ccccc32)n[nH]c1=S 13658546 RIXNZRSXYOLEOW-UHFFFAOYSA-N 306.416 2.599 0 30 DFAC O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2csnn2)cc1 247713815 MBZOSRVLGGPQGI-UOVKNHIHSA-N 323.377 2.517 0 30 DFAC CC[C@H]1CN(C(=O)C2(Cc3ccccc3)CCC2)CC[C@H]1N 647013520 KKESKBBYVAGEPE-DLBZAZTESA-N 300.446 2.985 0 30 DFAC COc1ccc([C@H]2Oc3cc(OC)cc(OC)c3C[C@@H]2O)cc1 9186843 NMLBREXWQRPOJH-MAUKXSAKSA-N 316.353 2.750 0 30 DFAC biogenic NC(=O)N1C(=O)[C@H](C(=O)c2cccs2)c2cc(Cl)ccc21 100058941 IGPDWKCUDHIIRL-NSHDSACASA-N 320.757 2.793 0 30 DFAC in-vitro C[C@@H](C[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)O 221299766 JPGBDVDTFLFHIS-WCQYABFASA-N 323.389 2.939 0 30 DFAC CCOC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccccc1 114468 WVZFTOUIWPRAAU-UHFFFAOYSA-N 323.370 2.874 0 30 DFAC CN1CCN2c3cc(F)ccc3C(c3cccs3)=NC[C@@H]2C1 775 ICHHTOMWWAMJQP-CYBMUJFWSA-N 315.417 2.859 0 30 DFAC in-man COCCc1cc(Br)cc(Br)c1N 96034546 SWLGYBAQLZOOFJ-UHFFFAOYSA-N 309.001 2.983 0 30 DFAC COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cccnc1 396165526 VYUMEEOXOUUJKK-CHWSQXEVSA-N 306.362 2.553 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@H]1C2=O 334163706 IYCDFUCBUZDDIU-DBJUKPMHSA-N 316.441 2.706 0 30 DFAC COc1ccc(CN2C(=O)CS[C@@H]2c2ccncc2)cc1 104099 XEGXYRNAXNCAMM-MRXNPFEDSA-N 300.383 2.864 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O 669371017 OFAZPSYXUKIJIK-VKFNVQGBSA-N 308.462 2.722 0 30 DFAC CC(C)(C)OC(=O)NCC1(NCc2ccccc2)CCOCC1 705622653 GNTSALQTILPMLD-UHFFFAOYSA-N 320.433 2.850 0 30 DFAC O=C(N[C@@H](Cc1ccccc1)[P@@H](=O)O)OCc1ccccc1 34317799 JEFFINAXGSNNQU-OAHLLOKOSA-N 319.297 2.949 0 30 DFAC CC[C@H](C)[C@H]([C@@H](CC(=O)O)OC)N(C)C(=O)OC(C)(C)C 196369258 GFPJDRFAAIJFSY-DMDPSCGWSA-N 303.399 2.758 0 30 DFAC C[C@]1(Cc2ccc(I)cc2)CCCN1 85698426 SDWMJIVZLCXGGR-GFCCVEGCSA-N 301.171 2.976 0 30 DFAC Cc1noc(C)c1[C@H](O)c1cc2cc(CC(=O)O)ccc2o1 150089330 IVVVZJZHGOWIBG-MRXNPFEDSA-N 301.298 2.746 0 30 DFAC CCc1cc(=O)oc2c(C)c(O)c(C(=O)C=CN(C)C)cc12 95904859 SWPVQWUMQJYFQX-UHFFFAOYSA-N 301.342 2.627 0 30 DFAC COc1ccccc1OC(Oc1ccccc1OC)C(=O)O 2011425 NYNXOFWTDABETP-UHFFFAOYSA-N 304.298 2.572 0 30 DFAC O=C(NC(=O)c1ccccc1C(F)(F)F)NN1CCCCC1 120459 AYTNCLHGGZGVEF-UHFFFAOYSA-N 315.295 2.546 0 30 DFAC CN(c1ccnc(Cl)n1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 95074108 KCORFBVKPRLOFF-SNVBAGLBSA-N 312.801 2.576 0 30 DFAC CCOC(=O)c1nc2c(Cl)cc(C(F)(F)F)cn2c1N 36222261 MWOLLZCKXDGYNK-UHFFFAOYSA-N 307.659 2.765 0 30 DFAC CC(C)(O)C(C)(C)OB(O)c1ccc(Cc2ccccc2)cc1 203998647 GCYWUGONTNKQCG-UHFFFAOYSA-N 312.218 2.531 0 30 DFAC C[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O 135699699 JQYPLKSNAOVINA-MAAVVYDCSA-N 304.430 2.850 0 30 DFAC C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 33967798 YQDZGFAYWGWSJK-JCTPFYOHSA-N 304.430 2.850 0 30 DFAC O=C(OCc1ccccc1)N1CC[C@](O)(C(F)(F)F)[C@@H](F)C1 321563343 QQNQSSRECRSPPM-WCQYABFASA-N 321.270 2.660 0 30 DFAC Cc1ccc([S@@](=O)c2ccccc2N2CCNCC2)c(C)c1 221837607 QMCUMUZLZIXOII-JOCHJYFZSA-N 314.454 2.880 0 30 DFAC CC(C)(C)OC(=O)N1CCCN(C(=O)c2cccs2)CC1 66237 IORDBNGODLTISU-UHFFFAOYSA-N 310.419 2.831 0 30 DFAC CC(C)[C@H]1CC[C@@H](C)C[C@@H]1Oc1c(O)ccc([C@H](O)CN)c1N 263584086 JOSGXPMTWBPDQD-BHTHQVBYSA-N 322.449 2.806 0 30 DFAC COC(=O)c1c(NS(=O)(=O)c2ccccc2)csc1C 82681 PJLIQZJJFXCZPW-UHFFFAOYSA-N 311.384 2.644 0 30 DFAC O=C(O)c1nnn(-c2ccc(F)cc2F)c1-c1ccccc1 139399 PEQPBMQAGNDGRX-UHFFFAOYSA-N 301.252 2.911 0 30 DFAC CCOC(=O)c1cnc2c(Br)cnn2c1C(C)C 953019325 QWQBZYDCPASMJC-UHFFFAOYSA-N 312.167 2.792 0 30 DFAC COC(=O)c1c[nH]c2c(I)cccc12 89204142 PFDZYKQIHMNZRG-UHFFFAOYSA-N 301.083 2.559 0 30 DFAC O=C(Nc1ncccc1O)c1cc(Br)ccc1O 90549010 FPDUGGRAEQHWRU-UHFFFAOYSA-N 309.119 2.508 0 30 DFAC O=C(NC1Cc2ccccc2C1)c1cncc(Br)c1 171408 GYMDCRHQVFOAAR-UHFFFAOYSA-N 317.186 2.741 0 30 DFAC CC(C)(C)OC(=O)N1[C@H]2CCC[C@H]1[C@H](Br)C(=O)C2 203774465 WVPWFWLOIKDMAW-QXEWZRGKSA-N 318.211 2.881 0 30 DFAC CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@](C(=O)O)(C1)C2(F)F 91303068 SWMZHBGHKMHCJT-RNCFNFMXSA-N 305.321 2.744 0 30 DFAC C[C@H]1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O 2040036 IFXAQRYOAKJCMN-LBPRGKRZSA-N 300.358 2.951 0 30 DFAC CCOC(=O)C1CCN(C(=O)Nc2cc(F)ccc2C)CC1 154882 MQMIWHRYASMXHI-UHFFFAOYSA-N 308.353 2.941 0 30 DFAC O[C@H](CNCc1csc(-c2cccs2)n1)C(F)(F)F 4389314 LJLJQLZBZCLECQ-SECBINFHSA-N 308.350 2.884 0 30 DFAC CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2F)CC1 113645929 IWLCZGWTYSNELA-UHFFFAOYSA-N 324.352 2.581 0 30 DFAC CCOC(=O)CSc1nc2cc(C(F)(F)F)cnc2n1C 123221 SBZJQYIQBBWHEK-UHFFFAOYSA-N 319.308 2.642 0 30 DFAC COc1ccc(C)c2c1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 669377548 SYLPWBVTEHHJHJ-NSHDSACASA-N 307.346 2.754 0 30 DFAC CCOC(=O)Cc1csc(NC(=O)Nc2cccs2)n1 154963 DSVBNAQOEYXDTJ-UHFFFAOYSA-N 311.388 2.954 0 30 DFAC O[C@@H](CN1CCC(O)(c2ccc(Cl)cc2)CC1)C(F)(F)F 4389256 MWSXDWORDBFMGH-LBPRGKRZSA-N 323.742 2.547 0 30 DFAC C[C@H](N)C1CCN(C(=O)[C@@]2(C)CCc3ccccc3C2)CC1 428900023 ALACQZHJMXASGP-LIRRHRJNSA-N 300.446 2.767 0 30 DFAC CN1CCN2c3cc(F)ccc3C(c3cccs3)=NC[C@H]2C1 4214455 ICHHTOMWWAMJQP-ZDUSSCGKSA-N 315.417 2.859 0 30 DFAC O=C(Sc1ccc(Cl)cc1)c1cnc2n(c1=O)CCS2 2150333 KOLHCDBCSGRVSA-UHFFFAOYSA-N 324.814 2.935 0 30 DFAC O=[S@](c1ccc(Br)cc1)[C@H]1CCCC[C@H]1O 2265352144 SGDWOKHOJLSUOL-BFQNTYOBSA-N 303.221 2.860 0 30 DFAC O=C(O)CCCNC(=S)Nc1cccc(C(F)(F)F)c1 3134159 WSFHPYDJDVCFCY-UHFFFAOYSA-N 306.309 2.857 0 30 DFAC CN[C@H]1[C@H](O)C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 26502985 PPPXYPPFQFAPMY-IDOBQSHNSA-N 301.430 2.807 0 30 DFAC CCc1cc2c(C(C)=O)ccc(OC[C@H](O)CNC(C)C)c2o1 2007482 BRVULYXDWZNOSX-CYBMUJFWSA-N 319.401 2.936 0 30 DFAC CC[C@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)OC 72233159 NCQLOQVVFDLORH-GJZGRUSLSA-N 305.374 2.844 0 30 DFAC CN1CCN(c2ccccc2/C=C2/C(=O)Nc3ccccc32)CC1 7027 GVZDDZHOCZYDBT-SAPNQHFASA-N 319.408 2.931 0 30 DFAC O=C(NC1Cc2ccccc2C1)c1ccc2c(c1)OCCCO2 156201 RPOQNFMDNHUFSR-UHFFFAOYSA-N 309.365 2.745 0 30 DFAC O=S(=O)(c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 36451623 OTTOUOKAVIJSMY-KRWDZBQOSA-N 301.411 2.735 0 30 DFAC CN(c1cncc(Cl)n1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 278821045 JFDSJGTZIZCLEL-JTQLQIEISA-N 312.801 2.576 0 30 DFAC O=c1c2ccccc2sn1CN(CCO)C1CCCCC1 38634974 BSADNVUPCPLKGY-UHFFFAOYSA-N 306.431 2.648 0 30 DFAC COc1cc2c(=O)oc(-c3cccs3)nc2c(OC)c1OC 90771 SOXNPSYNYBAQAJ-UHFFFAOYSA-N 319.338 2.942 0 30 DFAC O=c1c2ccccc2nnn1-c1ccc(Br)cc1 71308 CXBNGMLYZXDWOG-UHFFFAOYSA-N 302.131 2.543 0 30 DFAC COC(=O)c1sc(-c2cccs2)cc1N1C(=O)C=CC1=O 119318 OCJSEDSTCFVYNC-UHFFFAOYSA-N 319.363 2.693 0 30 DFAC Brc1ccc(-c2cn[nH]n2)cc1Br 13671895 QWOZQCRUQWZVGU-UHFFFAOYSA-N 302.957 2.997 0 30 DFAC COc1ccc(NC(=O)c2cc(F)cc3c2OCOC3)cc1 130135 UFQHEYVJEZVUCE-UHFFFAOYSA-N 303.289 2.953 0 30 DFAC OCCCCC(c1ccc(O)cc1O)c1ccc(O)cc1O 6092097 INPTVGAWRSNOSM-UHFFFAOYSA-N 304.342 2.804 0 30 DFAC COCCCN1CN=C(SCc2ccc(Cl)cc2)NC1 3138700 FBWLHKXJTOMTOW-UHFFFAOYSA-N 313.854 2.786 0 30 DFAC CC(C)(C)c1nc(CC(=O)N[C@@H]2CCCC[C@@H]2CN)cs1 236629048 IJTFYOUIAGKPGY-DGCLKSJQSA-N 309.479 2.617 0 30 DFAC Cc1cc(=O)oc2cc(NS(=O)(=O)c3cccs3)ccc12 153357 CUPBHHHVNDDJRD-UHFFFAOYSA-N 321.379 2.964 0 30 DFAC CC(=O)O[C@H]1C(=O)c2ccccc2N(C(N)=O)c2ccccc21 35636187 ZKWJEEHQNGPADU-MRXNPFEDSA-N 310.309 2.704 0 30 DFAC in-vitro Cc1nccn1C[C@H]1CCc2c(c3ccc(O)cc3n2C)C1=O 44699631 DTJUCZWBHDEFRB-GFCCVEGCSA-N 309.369 2.834 0 30 DFAC in-vitro COc1ccc2cccc(CC(=O)NCC3(N)CCCC3)c2c1 662648268 HWQCCDSYNHQRQN-UHFFFAOYSA-N 312.413 2.779 0 30 DFAC CCOC(=O)c1c(C)csc1NC(=O)CC(=O)C(F)(F)F 3179881 JBFSMUUSCGWUQW-UHFFFAOYSA-N 323.292 2.693 0 30 DFAC CC[C@@H]1CN(C(=O)CCOc2cc(C)cc(C)c2)CC[C@@H]1N 648125514 QEKKCYVRHVLPGH-WBVHZDCISA-N 304.434 2.658 0 30 DFAC NC(=O)C1CCN(C(=O)Nc2csc3ccccc23)CC1 159373 DIUJUKDDAKDFSF-UHFFFAOYSA-N 303.387 2.631 0 30 DFAC COc1cc(N)c(C)cc1NS(=O)(=O)c1ccc(C)cc1 98089994 CGYSECDGLSGHNT-UHFFFAOYSA-N 306.387 2.695 0 30 DFAC CC(C)(C)OC(=O)NC1(C(=O)O)CC(C)(C)OC(C)(C)C1 958717062 PSEYSJWUEGNDLI-UHFFFAOYSA-N 301.383 2.702 0 30 DFAC Cc1ccc(S(=O)(=O)Nc2ccc3nsnc3c2)cc1 12340910 BGAXIVSNSHZJRD-UHFFFAOYSA-N 305.384 2.801 0 30 DFAC COC(=O)c1cc(=O)nc(Nc2ccccc2)n1-c1ccccc1 96332306 VQNABARTZURKIZ-UHFFFAOYSA-N 321.336 2.763 0 30 DFAC Cc1cccc([C@@H]2NN=C(c3ccc(C(F)(F)F)cn3)N2)c1 127256 XHZJGDUJVNEGNC-ZDUSSCGKSA-N 306.291 2.962 0 30 DFAC CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccccc2)NC(=O)N1C 87152 ZZPCEDGZCIXQQR-AWEZNQCLSA-N 302.374 2.998 0 30 DFAC CC(C)(C)OC(=O)NC[C@@H](N)c1cccc(Br)c1 83428814 GYXPOVYGRXGVBV-LLVKDONJSA-N 315.211 2.974 0 30 DFAC COc1cccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1OC 6019125 XFPZNWPCVJNOKC-UHFFFAOYSA-N 314.293 2.888 0 30 DFAC Clc1ccc(C2=NN[C@@H](c3ccc4c(c3)OCO4)N2)cc1 144339 NJLHTDYYTHEKRO-HNNXBMFYSA-N 301.733 2.622 0 30 DFAC Cc1nn(-c2cc(Cl)ccc2Cl)c(N)c1C(N)=S 126798 HQWVYPJZHVFJCG-UHFFFAOYSA-N 301.202 2.704 0 30 DFAC Cc1oc2ccc3c(C)cc(=O)oc3c2c1NC(=O)CN(C)C 33872546 BBSCJDZERJUATN-UHFFFAOYSA-N 314.341 2.656 0 30 DFAC Cc1ccc(C(C)(SCC(=O)O)SCC(=O)O)cc1 2160627 ZAPDKGQNLIZUEU-UHFFFAOYSA-N 300.401 2.803 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@@H](CCO[C@@H]2CCCNC2)C1 1535991299 RZLSJAJJDFKGMZ-LSDHHAIUSA-N 312.454 2.792 0 30 DFAC Clc1cccc(Cl)c1OCCOCCN1CCOCC1 35606276 OEZPMPMZIKFSEQ-UHFFFAOYSA-N 320.216 2.721 0 30 DFAC CCNc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 95935421 MLMFCRUWVHXHIL-UHFFFAOYSA-N 306.410 2.571 0 30 DFAC CC(C)Sc1nnc(OC(=O)N(C)C)n1-c1ccccc1 115685 PKEZJVLDTBNBGM-UHFFFAOYSA-N 306.391 2.828 0 30 DFAC Brc1ccccc1OCCN1CCSCC1 179586676 VHAHJBYXFOTKEX-UHFFFAOYSA-N 302.237 2.877 0 30 DFAC COc1ccc(F)c2c1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 669377031 FAYGBWOTMOTJNG-SNVBAGLBSA-N 311.309 2.585 0 30 DFAC OCc1ccc(-c2ccc(I)cc2)nc1 39927646 PRFJTVPCLJRLOZ-UHFFFAOYSA-N 311.122 2.846 0 30 DFAC CCOC(=O)C1CCN(C(=O)c2sccc2Cl)CC1 153284 SNSFMSPEOBEHJS-UHFFFAOYSA-N 301.795 2.817 0 30 DFAC C[C@H](C[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)O 1848349928 JPGBDVDTFLFHIS-DGCLKSJQSA-N 323.389 2.939 0 30 DFAC Brc1ccc(-c2nnnn2[C@@H]2CCCCO2)cc1 35323428 BNFBKKOLZFCBLQ-NSHDSACASA-N 309.167 2.802 0 30 DFAC CC(=O)c1cc(-c2cc(C(C)=O)nc(C(C)=O)c2)c(C(C)=O)cn1 238809424 SJWSKLDTPPOHRZ-UHFFFAOYSA-N 324.336 2.954 0 30 DFAC O=C(O)CC1(CC(=O)Nc2cccc3nonc23)CCCCC1 129697 HBGRWHSYBOTRHY-UHFFFAOYSA-N 317.345 2.977 0 30 DFAC O=C(O[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccno1 1361111 PVVQWFNUWJKFID-HNNXBMFYSA-N 314.341 2.632 0 30 DFAC COc1ccc(C[C@](C)(NC(=O)c2ccccc2)C(=O)O)cc1 22049764 VNUUAMGAOMITRA-SFHVURJKSA-N 313.353 2.511 0 30 DFAC in-vitro CC(C)(C)OC(=O)N1CCC[C@H](CCO[C@@H]2CCCNC2)C1 1535991298 RZLSJAJJDFKGMZ-HUUCEWRRSA-N 312.454 2.792 0 30 DFAC O=C(N[C@@H]1CCCn2c(Cl)nnc21)OCc1ccccc1 307650571 HREBKOSIVAARIE-LLVKDONJSA-N 306.753 2.693 0 30 DFAC COC(=O)CNC(=O)C1CCC(c2ccc(Cl)cc2)CC1 157149 MNENHYIRXBPVQT-UHFFFAOYSA-N 309.793 2.903 0 30 DFAC CC(C)(C)OC(=O)[C@H](c1ccc2ccccc2c1)[C@H](N)C(=O)O 90615539 RAAOJBPMIFSDGA-CABCVRRESA-N 315.369 2.677 0 30 DFAC CC(=O)N[C@@H]1c2c(ccc3ccccc23)OC[C@H]1COC(C)=O 6761387 BUBFQPZBFCTNKK-KDOFPFPSSA-N 313.353 2.589 0 30 DFAC CC(=O)OC[C@H](CO[C@@H]1C[C@H](C)CC(C)(C)C1)OC(C)=O 6066608 SRXIDOKQJSNPIT-NILFDRSVSA-N 300.395 2.713 0 30 DFAC CN(C)C=Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1 254383694 HGGUMWLIMQYMLC-UHFFFAOYSA-N 300.753 2.666 0 30 DFAC O=[S@](c1ccc(Br)cc1)[C@@H]1CCCC[C@H]1O 2265352147 SGDWOKHOJLSUOL-XHBSWPGZSA-N 303.221 2.860 0 30 DFAC Cc1nnsc1C(=O)N1CCC(C(=O)c2ccccc2)CC1 110197 KDQVVEKONAPEMW-UHFFFAOYSA-N 315.398 2.582 0 30 DFAC O=C(O)C(F)(F)Oc1c(F)cc(Br)cc1F 725262418 UBBWSRZEGDIEGU-UHFFFAOYSA-N 303.005 2.784 0 30 DFAC CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccccc1 2144219 PRXSPMDGSZSBGA-MRXNPFEDSA-N 312.369 2.983 0 30 DFAC O=S(=O)(c1ccc(F)cc1)N1CCC[C@H]1c1cccnc1 129646 FXBHMBPJGTXZIR-HNNXBMFYSA-N 306.362 2.747 0 30 DFAC Clc1ccc(-c2nnc(N3CCOCC3)o2)cc1Cl 80462 IENHWKHSRKWOJO-UHFFFAOYSA-N 300.145 2.880 0 30 DFAC CC(C)(C)OC(=O)N1C[C@H](C[C@H]2COCCN2)c2ccccc21 675050861 VFOIMBYWNMLAAF-KBPBESRZSA-N 318.417 2.904 0 30 DFAC Cn1nc(-c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=S 12370050 FRBBPHXDAAJFDW-UHFFFAOYSA-N 302.186 2.822 0 30 DFAC C[C@](OCCN1CCOCC1)(c1ccccc1)c1ccccn1 33868098 HSURIGMVPOSTGG-IBGZPJMESA-N 312.413 2.694 0 30 DFAC O=C(CN1CCOCC1)Nc1ccc(C(F)(F)F)cc1Cl 20421694 ZRGPKWOREULXQA-UHFFFAOYSA-N 322.714 2.630 0 30 DFAC Cc1nc(C(F)(F)F)ccc1C(=O)NC[C@H](O)c1ccccc1 152708 BQKGMVZAUNILPD-ZDUSSCGKSA-N 324.302 2.872 0 30 DFAC Cc1nc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c1C(=O)O 958748780 KDARDKGBHKPSFX-JTQLQIEISA-N 309.366 2.531 0 30 DFAC C[C@@H](N)C1CCN(C(=O)[C@@]2(C)CCc3ccccc3C2)CC1 428900021 ALACQZHJMXASGP-KUHUBIRLSA-N 300.446 2.767 0 30 DFAC COc1cc(C2OCCO2)c(Br)c(OC)c1OC 21298106 YZRUCLIDVRHJSW-UHFFFAOYSA-N 319.151 2.520 0 30 DFAC CC1(C)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)O1 33874551 SULKUAAIRXGOQJ-SNVBAGLBSA-N 301.264 2.529 0 30 DFAC O=C(O)c1cc(Cl)ccc1[S@@](=O)c1ccccc1CO 86440 BLWWXHCUDIYKHV-HXUWFJFHSA-N 310.758 2.697 0 30 DFAC C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)C2=O 33985709 QQIVKFZWLZJXJT-HLUDHZFRSA-N 304.430 2.850 0 30 DFAC CC(C)(C)OC(=O)N1CC2(c3ccccc3)CC1(C(=O)O)C2 2265360974 AYIGRRCAXSIPNC-UHFFFAOYSA-N 303.358 2.792 0 30 DFAC COc1c(Br)cc(Br)c2c1OCCO2 173258 CLISGSVQASMXAZ-UHFFFAOYSA-N 323.968 2.991 0 30 DFAC COc1c(C(C)=O)c(OCCN(C)C)c(OC)c2occc12 33985937 KDDOADRHLRPEJZ-UHFFFAOYSA-N 307.346 2.593 0 30 DFAC NCc1ccc(CNC(=O)[C@H]2CCc3cc(F)ccc32)c(F)c1 659329951 ZJYDBZIDJYYJDM-INIZCTEOSA-N 316.351 2.770 0 30 DFAC O=C(O)COc1ccc(Sc2ccccc2C(=O)O)cc1 33607366 OWYGKJBADUJXDE-UHFFFAOYSA-N 304.323 2.999 0 30 DFAC C[C@@](OCCN1CCOCC1)(c1ccccc1)c1ccccn1 33868097 HSURIGMVPOSTGG-LJQANCHMSA-N 312.413 2.694 0 30 DFAC COc1cc(OC)cc(N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)c1 100207691 SLQDSYFKKTXFED-GJZGRUSLSA-N 301.342 2.550 0 30 DFAC Nc1ncc(Br)nc1-c1nc2ccc(F)cc2[nH]1 40435145 YQUPVXOGAIWOGQ-UHFFFAOYSA-N 308.114 2.504 0 30 DFAC COC(=O)c1c(N)cc(Br)cc1Br 95830074 KKUJRXVOGICGEM-UHFFFAOYSA-N 308.957 2.580 0 30 DFAC NC(=O)C1CCN(C(=O)Nc2cc3ccccc3s2)CC1 147674 WJTKPRBSYWRLBB-UHFFFAOYSA-N 303.387 2.631 0 30 DFAC CN(C)C=C1CCN(c2ccc(OC(F)(F)F)cc2)C1=O 12861346 WYAHUEXFOXIAHY-UHFFFAOYSA-N 300.280 2.767 0 30 DFAC COC(=O)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1 118446439 CKSHXYXABZKYKS-UHFFFAOYSA-N 315.350 2.665 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](Cc1coc2ccccc12)C(=O)O 230143579 GIXKBPRQCICSHS-LBPRGKRZSA-N 305.330 2.953 0 30 DFAC COc1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1OC 139669289 GZSKHUWRTGRKHG-UHFFFAOYSA-N 318.325 2.940 0 30 DFAC COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)cc1 83434138 RGTVWKKHWZDFNK-ZWKOTPCHSA-N 311.381 2.995 0 30 DFAC COc1ccc2c(c1)CC[C@@H]([C@@H]1CC[C@H](O)[C@@]1(C)CCO)C2 5750838 VMOFEKZMARXKQM-BVBHFADKSA-N 304.430 2.960 0 30 DFAC COc1cccc(C(=O)CCN[C@@H](C)[C@@H](O)c2ccccc2)c1 2018341 GDYUVHBMFVMBAF-IFXJQAMLSA-N 313.397 2.980 0 30 DFAC O=C(O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1C(=O)O 2524986 RBNSAWMGWRVKGL-UHFFFAOYSA-N 321.292 2.602 0 30 DFAC O=C(COc1ccc(Cl)cc1)NCCN1CCCCCC1 33891642 MCRVNHOAPABZCT-UHFFFAOYSA-N 310.825 2.711 0 30 DFAC Cc1c(C(=O)NCC2(N)CCCCCC2)cnn1C(C)(C)C 122330570 CIJIVLDWPNYGAI-UHFFFAOYSA-N 306.454 2.728 0 30 DFAC CCCCC[C@H](O)CC(=O)CC[C@@H]1CC[C@@H](O)[C@H](OC)C1 263637642 ONQQLFWDTJJQKU-YALNPMBYSA-N 300.439 2.843 0 30 DFAC SCCNCCCCCOc1cccc(Br)n1 149567923 SCWIHMNSJMSYPW-UHFFFAOYSA-N 319.268 2.913 0 30 DFAC FC(F)Oc1ccc2c(I)n[nH]c2c1 89195974 UTZCYQWJTRLHRA-UHFFFAOYSA-N 310.041 2.769 0 30 DFAC CC(=O)OC[C@H](CO[C@@H]1C[C@@H](C)CC(C)(C)C1)OC(C)=O 6031483 SRXIDOKQJSNPIT-KCPJHIHWSA-N 300.395 2.713 0 30 DFAC O=C(CSc1nnc(-c2cnccn2)s1)c1ccccc1 127608 GNRWBRPSGXZVKU-UHFFFAOYSA-N 314.395 2.970 0 30 DFAC Cc1ccc(OC[C@@H](O)CNC2Cc3ccccc3C2)cc1C 119204 ZDNVKJORSKCXID-IBGZPJMESA-N 311.425 2.800 0 30 DFAC in-vitro O=S(=O)(Oc1ccc(-c2csnn2)cc1)c1ccccc1 3119735 UTQHGMLKACOYHB-UHFFFAOYSA-N 318.379 2.973 0 30 DFAC COc1ccc(CN2C(=O)CS[C@H]2c2ccncc2)cc1 104103 XEGXYRNAXNCAMM-INIZCTEOSA-N 300.383 2.864 0 30 DFAC CCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C 38853435 KGQHQXHMFHBUGW-AWEZNQCLSA-N 305.374 2.912 0 30 DFAC O=C(O)CN(C(=O)OCc1ccccc1)c1ccc(O)cc1 70109192 SKNFUEVYVFXWTP-UHFFFAOYSA-N 301.298 2.620 0 30 DFAC Clc1cccc(N2CCN(CC[C@@H]3CO3)CC2)c1Cl 139667613 IQNYAHZIEDTZPY-LLVKDONJSA-N 301.217 2.904 0 30 DFAC CC[C@H]1CN(C(=O)CCOc2cc(C)cc(C)c2)CC[C@@H]1N 648125513 QEKKCYVRHVLPGH-RDJZCZTQSA-N 304.434 2.658 0 30 DFAC CC(=O)S[C@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O 100207999 VKKGGGCJBJIMEI-ZDUSSCGKSA-N 305.399 2.896 0 30 DFAC CCOC(=O)C1CCN(C(=O)c2c(F)cccc2Cl)CC1 153286 CMJKJXWYDONROE-UHFFFAOYSA-N 313.756 2.894 0 30 DFAC CC(C)(C)NC(=O)c1cc(S(=O)(=O)C(C)(C)C)ccc1F 607717267 IBIOIVISSHZGRA-UHFFFAOYSA-N 315.410 2.926 0 30 DFAC O[C@H](CN[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)COc1ccccc1 2265291695 OVHWFGPUZGJWAI-FSNPWBFUSA-N 301.430 2.985 0 30 DFAC CSc1ncccc1C(=O)Nc1ccc2c(c1)C(=O)OC2 146631 JPZAJNOSLNHIFC-UHFFFAOYSA-N 300.339 2.726 0 30 DFAC COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC 5091860 JEYDRCKHKAQDDS-UHFFFAOYSA-N 312.325 2.616 0 30 DFAC C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C(=O)O)CC[C@H]12 226432115 FDESQZBVTKLIQN-TYNPMHHRSA-N 317.429 2.984 0 30 DFAC CC(C)(CN)C1CCN(C(=O)C[C@H]2OCc3ccccc32)CC1 1575310710 MYNDLOVOCGEYON-QGZVFWFLSA-N 316.445 2.872 0 30 DFAC CCCC[C@H](CC)CNC(=O)C[C@H](C)OC(=O)CCC(=O)O 3871808 CQONVBIGUJWUFE-STQMWFEESA-N 315.410 2.506 0 30 DFAC in-man COc1ccc(C=CS(=O)(=O)NCc2ccc(F)cc2)cc1 2265279407 UMMLIYUQYNGFPV-UHFFFAOYSA-N 321.373 2.925 0 30 DFAC C[C@H](C(=O)O[C@H](C)CO)c1cccc(C(=O)c2ccccc2)c1 669371546 FYNTXLVRERRBDV-KGLIPLIRSA-N 312.365 2.945 0 30 DFAC CC(C)(C)[C@](O)(COc1ccc(Cl)cc1)Cn1cncn1 5354393 OCQPZTCGZAFWSG-OAHLLOKOSA-N 309.797 2.788 0 30 DFAC in-man COC(=O)CN(C(=O)OC(C)(C)C)[C@H](C)c1ccc(O)cc1 35323019 OVYPCEDGOOVVTQ-LLVKDONJSA-N 309.362 2.863 0 30 DFAC O=C(O)c1nnn(-c2c(F)cccc2F)c1-c1ccccc1 42782931 JFHIBGAGUNDTFP-UHFFFAOYSA-N 301.252 2.911 0 30 DFAC Cn1nc2ccccc2c1C(=O)Nc1ccc2nsnc2c1 12340871 XAJOJABJSOGPLF-UHFFFAOYSA-N 309.354 2.830 0 30 DFAC O=C(O[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccno1 1361112 PVVQWFNUWJKFID-OAHLLOKOSA-N 314.341 2.632 0 30 DFAC c1ccc(CN[C@@H]2CCOC23CCC2(CC3)OCCO2)cc1 953126750 NAJQPCBAZQEMBM-MRXNPFEDSA-N 303.402 2.621 0 30 DFAC O=C(C=CN(CCO)Cc1ccccc1)C(F)(F)C(F)(F)F 33372068 SNRGSMMXURPXPG-UHFFFAOYSA-N 323.261 2.761 0 30 DFAC CC(C)[C@@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)c1ccccc1 5736023 MLORIUYYKBHBAX-LJHODMEESA-N 317.429 2.556 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1=N[C@H](O)CS1 38882918 DVOBNZJJTUONTL-QWHCGFSZSA-N 322.430 2.586 0 30 DFAC COC(=O)[C@@H](CC1CCCC1)c1ccc(S(C)(=O)=O)cc1 72266925 JZGAQEVYHMXQQF-HNNXBMFYSA-N 310.415 2.927 0 30 DFAC CN(c1cc(C(F)(F)F)ccn1)N1C(=O)c2ccccc2C1=O 109765 WKKJQUFNQDZUDS-UHFFFAOYSA-N 321.258 2.748 0 30 DFAC O=C1NC(=O)C(CC=C2CCCCC2)(c2ccccc2)C(=O)N1 1844419 FKOWNCWHGSPKPZ-UHFFFAOYSA-N 312.369 2.571 0 30 DFAC C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 35284419 FNICIUSFFWRLFW-YZFISVISSA-N 308.462 2.722 0 30 DFAC OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1 1320 UUCMDZWCRNZCOY-UHFFFAOYSA-N 324.380 2.800 0 30 DFAC world CSC1=NCCN1C(=O)c1c(-c2ccccc2)noc1C 166276 IIXQJKKWRXLNGB-UHFFFAOYSA-N 301.371 2.825 0 30 DFAC C[C@H](O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 22001170 XQILEIGQLCNNHX-LBPRGKRZSA-N 301.367 2.932 0 30 DFAC CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cncc(Cl)n2)C1 149322708 RHSAHPRXBZTVRM-SNVBAGLBSA-N 312.801 2.624 0 30 DFAC C[C@@]1(Cc2ccc(I)cc2)CCCN1 85698429 SDWMJIVZLCXGGR-LBPRGKRZSA-N 301.171 2.976 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O 136400268 IYCDFUCBUZDDIU-GWNPOQPZSA-N 316.441 2.706 0 30 DFAC CNCc1cccc(NC(=O)c2cc(Br)c[nH]2)c1 36282737 ZMOGEZRTUVBOCM-UHFFFAOYSA-N 308.179 2.749 0 30 DFAC in-vitro CN(C)C=C(C(=O)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 6182976 MABXWBSJQBPTMD-UHFFFAOYSA-N 322.213 2.624 0 30 DFAC CC[C@H](C(=O)O)C(=O)c1ccccc1I 95934066 QRONKOHIQRRFOP-ZETCQYMHSA-N 318.110 2.585 0 30 DFAC O=C(NCC(F)(F)C(=O)O)c1cc(Cl)sc1Cl 310429865 PZQDXUWKNKURHA-UHFFFAOYSA-N 304.101 2.505 0 30 DFAC CC(=O)S[C@@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O 69339 VKKGGGCJBJIMEI-CYBMUJFWSA-N 305.399 2.896 0 30 DFAC O=S(=O)(C=Cc1cccs1)NCc1ccc2c(c1)OCO2 2265356137 IXCZRKHDTQBFHF-UHFFFAOYSA-N 323.395 2.567 0 30 DFAC S=C1SCN(Cc2cccnc2)CN1Cc1cccnc1 20223583 ZOQSXBXNFXEJQF-UHFFFAOYSA-N 316.455 2.728 0 30 DFAC CCOC(=O)CN1N=C(C=Cc2ccc(C)cc2)CCC1=O 2265276218 WKXLKYCKUWMZRX-UHFFFAOYSA-N 300.358 2.550 0 30 DFAC O=c1c(N2CCCC2)c(O)c2cccnc2n1-c1ccccc1 100369897 ULGABHCZIJXUFO-UHFFFAOYSA-N 307.353 2.692 0 30 DFAC in-man Cc1cccc(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)c1 125041 XLNPSXWMJVBIAX-UHFFFAOYSA-N 305.403 2.606 0 30 DFAC O[C@H](CNCc1ccc2c(c1)OCO2)CSc1ccccc1 119045 MZMCHLCKMBZNSQ-CQSZACIVSA-N 317.410 2.658 0 30 DFAC CC(C)(C)OC(=O)N1CC[C@](Nc2ccccc2)(C(=O)O)C1 953089910 KTMWARWOMZWWRJ-MRXNPFEDSA-N 306.362 2.563 0 30 DFAC O=C(Nc1ccc2c(c1)COCO2)c1cc2ccccc2oc1=O 68273 VGGAKTQFWFMBIX-UHFFFAOYSA-N 323.304 2.912 0 30 DFAC CC(=O)c1cc2c(OC[C@@H](O)CNC(C)(C)C)cccc2o1 2007495 QKWGJWSWCIYETM-LBPRGKRZSA-N 305.374 2.763 0 30 DFAC COc1ccc2c(c1)[C@]1(CC=CCC1)[C@H](N1CCOCC1)O2 223462226 DKCIZLOHMRLCFV-QZTJIDSGSA-N 301.386 2.724 0 30 DFAC CN(C)c1cccc(N(C)C)c1CNC(=O)c1ccccc1F 141253 LKJHHAZVJAGAEP-UHFFFAOYSA-N 315.392 2.888 0 30 DFAC COc1ccc(C(=O)[C@H](C)CC(=O)O)cc1Br 43369414 DXVKFXOVYSYLOR-SSDOTTSWSA-N 301.136 2.751 0 30 DFAC CC[C@H]1CN(C(=O)C2(Cc3ccccc3)CCC2)CC[C@@H]1N 647013522 KKESKBBYVAGEPE-IRXDYDNUSA-N 300.446 2.985 0 30 DFAC O=C(COc1ccc(Cl)cc1Cl)NC1=NCCS1 66706 AHHJRDFNNQBLCO-UHFFFAOYSA-N 305.186 2.591 0 30 DFAC O=C(NCc1ccc2c(c1)CCO2)C1=Cc2ccccc2OC1 131653 AOUZDOWIKMPDLS-UHFFFAOYSA-N 307.349 2.714 0 30 DFAC COc1cccc(OC)c1C(=O)OCC(=O)c1ccccc1 72871 SWWKAORXHHDLJN-UHFFFAOYSA-N 300.310 2.744 0 30 DFAC O=C1c2ccccc2C(=O)N1C1CCN(Cc2ccccc2)CC1 69754 XPUWHXSSIPSLLP-UHFFFAOYSA-N 320.392 2.947 0 30 DFAC CCCCOc1cccc(C)c1C(=O)NCCN1CCCC1 1855585 JNNJDHMUGSZIGL-UHFFFAOYSA-N 304.434 3.000 0 30 DFAC O=C1C[C@@H](NC(=O)C(F)(F)F)c2cc(Br)ccc21 34195895 OVYUPRLEYYYZQH-MRVPVSSYSA-N 322.080 2.755 0 30 DFAC O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(-c2cnco2)cc1 247390134 LEGPXZBIINJATO-YXAMBPQSSA-N 324.336 2.803 0 30 DFAC COc1cc(OC)cc(N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)c1 100207686 SLQDSYFKKTXFED-HUUCEWRRSA-N 301.342 2.550 0 30 DFAC COC(=O)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12 1038717 VKKZHUJSTVFDJJ-UHFFFAOYSA-N 313.157 2.554 0 30 DFAC Cc1cc(C)cc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)c1 4325120 VREBOAHUOHPHMW-UHFFFAOYSA-N 319.386 2.595 0 30 DFAC Cc1cc(S(=O)(=O)Nc2ccnn2C)c(Cl)cc1Cl 116809 UXBHRBBWNZNLES-UHFFFAOYSA-N 320.201 2.836 0 30 DFAC CC(C)(C)OC(=O)N1C=C(Br)C[C@H](C(=O)O)C1 2265383718 WGYHKBNRRRGWLB-ZETCQYMHSA-N 306.156 2.564 0 30 DFAC COC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl 1535538981 WZBMWPSSWFZDHG-UHFFFAOYSA-N 305.643 2.726 0 30 DFAC CN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@H]1Cc1noc(O)n1 96330726 KJMOTNYHLQDYEP-WDEREUQCSA-N 311.382 2.743 0 30 DFAC C[C@H](N)C1CCN(C(=O)[C@]2(C)CCc3ccccc3C2)CC1 428900018 ALACQZHJMXASGP-IFXJQAMLSA-N 300.446 2.767 0 30 DFAC CCCCC/C=C\CCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 96094869 OQWOHRPOYAVIOK-KVPUOBJLSA-O 314.446 2.996 0 30 DFAC in-vitro O=S(=O)(NC1Cc2ccccc2C1)c1cccc(Cl)c1 171432 QTMBDNACOSWELJ-UHFFFAOYSA-N 307.802 2.786 0 30 DFAC O=c1onc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 78248 AKIGBSUGVHYQGW-UHFFFAOYSA-N 307.231 2.906 0 30 DFAC O=c1c2ccccc2nc2n1[C@@H](O)Cc1c-2[nH]c2ccccc12 14689116 DPDVXGJNOSVWGA-HNNXBMFYSA-N 303.321 2.592 0 30 DFAC biogenic CCOc1ccc2nc(NC(=O)CSC(C)=O)sc2c1 9320293 VACOUTTXFKATCV-UHFFFAOYSA-N 310.400 2.913 0 30 DFAC CC(C)Cc1ccc(CC(=O)N2[C@H]3CC[C@H]2CN(C)C3)cc1 223580363 NEAUUNBQQPLQGJ-ROUUACIJSA-N 300.446 2.733 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@H](O)CC[C@]34C)[C@@H]1[C@H]1C[C@H]1C2=O 334163708 IYCDFUCBUZDDIU-SBOBOJOQSA-N 316.441 2.706 0 30 DFAC C[C@@H]1CN(C(=O)OC(C)(C)C)Cc2cnc(Br)n21 575624512 JQGCQQDLLCDFCU-MRVPVSSYSA-N 316.199 2.957 0 30 DFAC CCOC(=O)[C@@H](C)N1N=C(C=Cc2ccc(C)cc2)CCC1=O 2265276226 YFIMQHNRIVWKBG-CQSZACIVSA-N 314.385 2.938 0 30 DFAC CN(C)N1C(=O)c2cccc3c(Br)ccc(c23)C1=O 71100 URFCZQCWOYQZPX-UHFFFAOYSA-N 319.158 2.675 0 30 DFAC C[C@@H](CO)OC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 669371545 FYNTXLVRERRBDV-KBPBESRZSA-N 312.365 2.945 0 30 DFAC CC(C)(C)OC(=O)NC1(CO)CCN(Cc2ccccc2)CC1 307461501 FUTPZUMYPODEDE-UHFFFAOYSA-N 320.433 2.538 0 30 DFAC C[C@@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccs1 155815 RSJGUPQHZSEGLT-SNVBAGLBSA-N 322.411 2.674 0 30 DFAC CC(C)(C)OC(=O)N[C@H](Cc1c(F)ccc(F)c1F)C(=O)O 44295939 COISSJSWFVCMNG-SNVBAGLBSA-N 319.279 2.624 0 30 DFAC C=CC(=O)OC[C@H]1[C@H]2C[C@@H]([C@H]1COC(=O)C=C)[C@@H]1CCC[C@@H]21 299803422 PHBAKVPDAOWHDH-FWXGHANASA-N 304.386 2.743 0 30 DFAC CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)[C@]2(CCC(=O)N2)C1 381311800 OUZUSOIECSXBAV-KDOFPFPSSA-N 316.401 2.670 0 30 DFAC Cc1nc(CSc2n[nH]c(=O)n2Cc2ccccc2)cs1 120774 KAANABIBCPVXIC-UHFFFAOYSA-N 318.427 2.677 0 30 DFAC O=S(=O)(Cc1noc(-c2cccs2)n1)c1ccc(F)cc1 170482 ZDQZUHSSQHCPIC-UHFFFAOYSA-N 324.358 2.911 0 30 DFAC CN(C)C=CC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1 12340107 ICVMMSHWXIIREX-UHFFFAOYSA-N 315.394 2.777 0 30 DFAC CCSc1ncc(C=NNc2ccc([N+](=O)[O-])cc2)n1C 15923942 IAQVBWXRZHNXAM-UHFFFAOYSA-N 305.363 2.886 0 30 DFAC C[Si](C)(C)CCOCn1cnc2c(-c3cn[nH]c3)ncnc21 725448677 KFQZCICYQHGFHE-UHFFFAOYSA-N 316.441 2.529 0 30 DFAC COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1cccnc1 544 DDQOEXWUZHRSOZ-UHFFFAOYSA-N 324.336 2.669 0 30 DFAC in-man COC(=O)C(=CNc1cc(Cl)cc(Cl)c1)n1cncn1 2265269953 AIECWDXYPFRFRY-UHFFFAOYSA-N 313.144 2.668 0 30 DFAC CC(C)(C)OC(=O)NC1(c2ncc(Br)cn2)CC1 142050523 GNXMOPWLBKTBTB-UHFFFAOYSA-N 314.183 2.753 0 30 DFAC CCOC(=O)c1cc(-c2ccc(Br)cn2)n(CC)n1 2265356068 IKAANZLHPPGTMM-UHFFFAOYSA-N 324.178 2.904 0 30 DFAC C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 73221509 FNICIUSFFWRLFW-DMNAVFTESA-N 308.462 2.722 0 30 DFAC COc1c2ccoc2c(OC[C@H](O)C(C)C)c2oc(=O)ccc12 14650620 XRBMPACVVNZLIO-LBPRGKRZSA-N 318.325 2.944 0 30 DFAC biogenic CCOC(=O)CCc1cc(OC)c(OC)cc1Br 106490594 VUFQQEANWUHYKZ-UHFFFAOYSA-N 317.179 2.962 0 30 DFAC CSCC[C@@H](NC(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(=O)O 2265289688 DLCLYUTWBTWFSL-ZUSNOYAUSA-N 311.447 2.525 0 30 DFAC O=c1onc(-c2cccnc2)n1-c1ccccc1C(F)(F)F 78245 FOJNHYXIADRXTG-UHFFFAOYSA-N 307.231 2.906 0 30 DFAC COc1cccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)OC(C)(C)C)c1 379476721 VSNKIQYMAGITKE-CWRNSKLLSA-N 318.417 2.823 0 30 DFAC C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 6067625 GUGSXATYPSGVAY-KHOSGYARSA-N 306.446 2.642 0 30 DFAC biogenic CN[C@H]1[C@H](O)C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 267329017 PPPXYPPFQFAPMY-QMROVXIMSA-N 301.430 2.807 0 30 DFAC O=C(O)CCSC1=CCS(=O)(=O)c2ccc(Cl)cc21 108131 KFCQQKQZENGBPG-UHFFFAOYSA-N 318.803 2.676 0 30 DFAC COc1ccccc1NC(=O)Nc1ccc([N+](=O)[O-])cc1O 3994882 KNPLCJZGNRGZAN-UHFFFAOYSA-N 303.274 2.953 0 30 DFAC COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2N)cc1 32629307 GVRAUYZWZUTUAO-GJZGRUSLSA-N 306.406 2.747 0 30 DFAC C[C@H]1c2[nH]nc(Br)c2CN1C(=O)OC(C)(C)C 1565504873 XVEZFRRCNYVNFX-LURJTMIESA-N 302.172 2.984 0 30 DFAC Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)(C)CO 130888 VSQAEMBNAYYWTO-UHFFFAOYSA-N 308.765 2.804 0 30 DFAC O=[N+]([O-])c1cc(I)c(F)c(F)c1F 137033995 LIIHMNZPZCXYNS-UHFFFAOYSA-N 302.977 2.617 0 30 DFAC O=S(=O)(CCNCc1cccs1)c1ccc(Cl)cc1 59857998 PFQFZCFNQQOYBU-UHFFFAOYSA-N 315.847 2.965 0 30 DFAC Cn1ccsc1=NS(=O)(=O)c1ccc(C(C)(C)C)cc1 254759508 UBCMUKWYLUOVTQ-UHFFFAOYSA-N 310.444 2.674 0 30 DFAC CSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1 128033 DUEZZJAXBWBVRN-UHFFFAOYSA-N 313.382 2.862 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)[C@H]2O 215489966 GRAJURNOTRFHKZ-VHBIRMJSSA-N 300.398 2.834 0 30 DFAC Cc1nc(C(F)(F)F)ccc1C(=O)NC[C@@H](O)c1ccccc1 152710 BQKGMVZAUNILPD-CYBMUJFWSA-N 324.302 2.872 0 30 DFAC CCOc1ccc(NC(=O)CN(CC)CC)c2cccnc12 3622908 WIYCLEKPONRODO-UHFFFAOYSA-N 301.390 2.914 0 30 DFAC Cc1ccc([S@](=O)c2ccccc2N2CCNCC2)c(C)c1 221837661 QMCUMUZLZIXOII-QFIPXVFZSA-N 314.454 2.880 0 30 DFAC Cc1nn2c(c1Br)CN(C(=O)OC(C)(C)C)CC2 238537856 BVATZBMUEYNPHQ-UHFFFAOYSA-N 316.199 2.705 0 30 DFAC O=C(O)CC(CC(=O)O)c1ccc(Br)cc1F 584648882 RXUZJLHFTVMVBS-UHFFFAOYSA-N 305.099 2.621 0 30 DFAC Cc1cc(C)c(OCC(=O)N[C@H]2CC[C@H](CN)CC2)c(C)c1 638943660 DOWABHRBBGDLLD-WKILWMFISA-N 304.434 2.624 0 30 DFAC C[C@H]1CCc2c(sc3[nH]c(=O)n(-c4ccccc4)c(=O)c23)C1 154662 DHIOJGJKPRANAJ-JTQLQIEISA-N 312.394 2.865 0 30 DFAC O[C@@H](CNCc1ccc2c(c1)OCO2)CSc1cccs1 4324466 IIOFITWNHKWOMB-LBPRGKRZSA-N 323.439 2.720 0 30 DFAC Cc1ccc(N2C(=O)Cc3ccc(S(C)(=O)=O)cc32)cc1C 953103082 XMTMOPSBPSNSRI-UHFFFAOYSA-N 315.394 2.928 0 30 DFAC COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O 4098740 NUNFZNIXYWTZMW-LLVKDONJSA-N 302.326 2.834 0 30 DFAC endogenous,in-man COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C=C1Br 757122848 YBZXSENWFWLQPZ-MRVPVSSYSA-N 320.183 2.653 0 30 DFAC Cc1nc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)oc1C(=O)O 399521190 JWUUWQWFUAOIQP-JTQLQIEISA-N 310.350 2.796 0 30 DFAC COc1ccc2c(c1)N(CCN(C)C)C(=O)c1ccccc1N2 2039353 ZELWYXSIOKOBDF-UHFFFAOYSA-N 311.385 2.961 0 30 DFAC COc1cc(O)cc2c1C(=O)[C@H](Cc1ccc(O)cc1)CO2 13327499 COVYMSXAVAIXCI-LLVKDONJSA-N 300.310 2.540 0 30 DFAC biogenic COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c(OC)c1O 1620772 KVSCSPAYYVSPTI-UHFFFAOYSA-N 314.293 2.888 0 30 DFAC biogenic CC[C@@H]1CN(C(=O)C2(Cc3ccccc3)CCC2)CC[C@H]1N 647013521 KKESKBBYVAGEPE-IAGOWNOFSA-N 300.446 2.985 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](CCSC(F)(F)F)C(=O)O 1896669 SXGHUJFMBJJFEU-LURJTMIESA-N 303.302 2.607 0 30 DFAC O=C(CSCCOc1ccccc1)NCc1ccccn1 8395117 ASXKJJWBRJJWJA-UHFFFAOYSA-N 302.399 2.510 0 30 DFAC CC(C)(C)OC(=O)n1c(=O)[nH]c2ccc(Br)cc21 72232963 RJGRJBMPQWSZKL-UHFFFAOYSA-N 313.151 2.875 0 30 DFAC CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccc(F)cc1 71372324 IIFVYKFVFDAQKR-ZDUSSCGKSA-N 310.369 2.918 0 30 DFAC COC(=O)Cc1ccc(Br)cc1Br 34118940 YZPNYLPAGHAAPJ-UHFFFAOYSA-N 307.969 2.927 0 30 DFAC CN(c1ccnc(Cl)n1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 95074189 KCORFBVKPRLOFF-JTQLQIEISA-N 312.801 2.576 0 30 DFAC C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 35284416 FNICIUSFFWRLFW-JKMQGDIUSA-N 308.462 2.722 0 30 DFAC Cc1cc(Br)c([C@@H](O)c2cc(C)n(C)n2)s1 334163813 IUZDNDBCJNHDQH-JTQLQIEISA-N 301.209 2.943 0 30 DFAC Cc1cc(-c2nnc(SCC(=O)c3ccccc3)n2C)no1 126860 MHCSLFLRLHVOCM-UHFFFAOYSA-N 314.370 2.754 0 30 DFAC CC1(N(Cc2ccccc2)Cc2ccccc2)CS(=O)(=O)C1 307356929 CDPZOFFVZMYGEU-UHFFFAOYSA-N 315.438 2.876 0 30 DFAC Cc1c(Br)cc(C(=O)O)c(N)c1Br 115764775 WPKLQGZUEKZVKQ-UHFFFAOYSA-N 308.957 2.800 0 30 DFAC C[C@@H]1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O 2040037 IFXAQRYOAKJCMN-GFCCVEGCSA-N 300.358 2.951 0 30 DFAC C[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 2265351426 JQYPLKSNAOVINA-QEBHPFHLSA-N 304.430 2.850 0 30 DFAC O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)O)cc1 38643873 WRSKRHBACBNALX-IZZDOVSWSA-N 303.339 2.585 0 30 DFAC Cc1nccn1C[C@@H]1CCc2c(c3cc(O)ccc3n2C)C1=O 44699625 LMMFEGYKXLPLFC-LBPRGKRZSA-N 309.369 2.834 0 30 DFAC in-vitro Cc1cc(CCNCc2ncc(Br)s2)on1 309892943 DKCPYRWIBSKPAY-UHFFFAOYSA-N 302.197 2.534 0 30 DFAC O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(O)CC1 66338 RUAPIWAZKHHKDF-UHFFFAOYSA-N 304.268 2.574 0 30 DFAC CC(C)(C)OC(=O)NCC1[C@H]2CN(Cc3ccccc3)C[C@H]12 145203515 PZLROGVCOKZEST-HZPDHXFCSA-N 302.418 2.889 0 30 DFAC COc1ccnc2c1ccn2S(=O)(=O)c1ccc(C)cc1 79034100 QSMZBAXXKPHQDQ-UHFFFAOYSA-N 302.355 2.590 0 30 DFAC CCCOC[C@@H](CNC(=O)Nc1ccccc1)N(CC)CC 33890294 KIQIGQOPBDMNQR-MRXNPFEDSA-N 307.438 2.945 0 30 DFAC CN(C)c1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl 2015053 CYQMVKQKBFFDOO-UHFFFAOYSA-N 317.698 2.971 0 30 DFAC Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c(C)o1 148121 KRRMZCKGZBNRMQ-UHFFFAOYSA-N 300.358 2.985 0 30 DFAC CC(C)(C)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20224069 WIEXGUMXPLMJEH-UHFFFAOYSA-N 315.339 2.795 0 30 DFAC O=[N+]([O-])c1cccc2c1ccn2S(=O)(=O)c1ccc(F)cc1 145204680 WVXXQMUNVPTZNZ-UHFFFAOYSA-N 320.301 2.926 0 30 DFAC CCC(=O)Nc1nc(NC(=O)CC)nc(-c2ccccc2C)n1 90375 VOOOPDPHYSVXKF-UHFFFAOYSA-N 313.361 2.544 0 30 DFAC CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1C(=O)N2 379444975 SXIPQAKGHJILBH-UHFFFAOYSA-N 316.401 2.742 0 30 DFAC Cc1cc2c(NC(=O)CC(C)(C)CC(=O)O)cccc2nn1 156444 JHBBDTLCCBBULO-UHFFFAOYSA-N 301.346 2.768 0 30 DFAC Cc1nc(CSc2n[nH]c(=O)n2-c2ccccc2)cs1 15924122 MJIOPPGRGOBORP-UHFFFAOYSA-N 304.400 2.618 0 30 DFAC CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C 34092500 JSUWPTFAHGCIFF-CYBMUJFWSA-N 319.357 2.581 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@@]2(CCC(=O)N2)C1 381311799 OUZUSOIECSXBAV-KBXCAEBGSA-N 316.401 2.670 0 30 DFAC Cc1noc(C)c1NC(=O)NCc1cc(F)cc2c1OCOC2 1034918 FVWRIPYNZAXDSM-UHFFFAOYSA-N 321.308 2.619 0 30 DFAC COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1O 14757314 FIERIMLAOJMXIK-UHFFFAOYSA-N 314.293 2.888 0 30 DFAC biogenic CCOC(=O)c1c(C)ccc(C(C)C)c1OC[C@@H](O)CN(C)C 33649616 SNFZSVZRZFZVIV-AWEZNQCLSA-N 323.433 2.596 0 30 DFAC O=C(C1CC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1 1349534 RGCUINWEZKHMOA-UHFFFAOYSA-N 313.426 2.869 0 30 DFAC Cc1noc(C)c1NC(=O)N1CCN(Cc2ccccc2)CC1 19924834 MDGJQIRKBQHAMK-UHFFFAOYSA-N 314.389 2.641 0 30 DFAC COC(=O)/C=C(/Nc1ccc(Cl)c(Cl)c1)C(=O)OC 100251616 OZMFGQQNNWNJMS-UXBLZVDNSA-N 304.129 2.635 0 30 DFAC Cc1nc2c3c(ccn2c1C)[C@@H](O)[C@H](O)[C@@H](c1ccccc1)N3 3823395 FHHGNULEXOWEKU-DJIMGWMZSA-N 309.369 2.512 0 30 DFAC C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)C2=O 59789317 QQIVKFZWLZJXJT-BNSUEQOYSA-N 304.430 2.850 0 30 DFAC CCOC(=O)c1ccc(-n2nc(C)c(C(=O)OCC)c2C)cc1 110966 BLWZWXVLDXRAPW-UHFFFAOYSA-N 316.357 2.843 0 30 DFAC CCOC(=O)[C@H](CNC(=O)OC(C)(C)C)c1cccc(OC)c1 309677298 XOZJCMCSTKNHJJ-CQSZACIVSA-N 323.389 2.867 0 30 DFAC O=C1CN(Cc2ccccc2)CC[C@@H]1C(=O)OCc1ccccc1 113638000 CLACVADEAABMRD-SFHVURJKSA-N 323.392 2.821 0 30 DFAC C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3[nH]c2ccc(O)cc12 56871301 VTVQHYQGTTVKDE-CCUKBNNFSA-N 310.397 2.730 0 30 DFAC in-vitro Cc1nn(C)c(Cl)c1C=NOC(=O)c1ccc(Cl)nc1 254518446 NJVPIULSAGMWNY-UHFFFAOYSA-N 313.144 2.621 0 30 DFAC CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Oc1ccccc12 149287071 LHANULHYECCYLN-UHFFFAOYSA-N 303.358 2.874 0 30 DFAC CC(C)[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)c1ccccc1 2011837 MLORIUYYKBHBAX-DKSSEZFCSA-N 317.429 2.556 0 30 DFAC CC[C@@H](C)NC[C@H](O)COc1cccc2cc(C(C)=O)oc12 2007485 GTROMCBCQWPZHN-RISCZKNCSA-N 305.374 2.763 0 30 DFAC CN(C)C[C@H]1CO[C@@]2(O1)c1ccccc1COc1ccccc12 1846391 CMEBTCWURHMCEE-HNAYVOBHSA-N 311.381 2.757 0 30 DFAC in-man S=C1SCN(Cc2ccncc2)CN1Cc1ccncc1 20223582 SFWHHWXVRUDRKK-UHFFFAOYSA-N 316.455 2.728 0 30 DFAC COC(=O)c1scc(S(=O)(=O)C(C)C)c1-n1cccc1 96193 CRWUDNGHPDMEES-UHFFFAOYSA-N 313.400 2.508 0 30 DFAC CCOC(=O)[C@H]1C(=O)c2ccccc2CN1Cc1ccccc1 31829642 PFNJNATXIZKLCR-QGZVFWFLSA-N 309.365 2.817 0 30 DFAC O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCCO2 12340855 YZBSIKDBNLVWRY-UHFFFAOYSA-N 313.338 2.715 0 30 DFAC CCCCNc1ccc2c(c1)C(=O)N(CCN(CC)CC)C2=O 33884908 SSESQBSCMXUBEG-UHFFFAOYSA-N 317.433 2.836 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@H](O)CC[C@]34C)[C@@H]1[C@H]1C[C@@H]1C2=O 334163707 IYCDFUCBUZDDIU-RXIWJUBQSA-N 316.441 2.706 0 30 DFAC O=C1c2cc(Br)ccc2OC[C@H]1Br 44603748 OPJSANVIILOWKZ-SSDOTTSWSA-N 305.953 2.788 0 30 DFAC CCCCC[C@H](O)CC(=O)CC[C@@H]1CC[C@H](O)[C@H](OC)C1 5513253 ONQQLFWDTJJQKU-YQFWSFKMSA-N 300.439 2.843 0 30 DFAC biogenic,in-vitro CC(=O)S[C@@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O 101690 DHQLMIMAFIJCGZ-SNVBAGLBSA-N 317.288 2.617 0 30 DFAC COc1ccc(CN2C(=O)CS[C@@H]2c2ccccn2)cc1 104107 UEUCSBQSAFAKDS-MRXNPFEDSA-N 300.383 2.864 0 30 DFAC CCOC(=O)[C@H](Cc1cc(Cl)sc1Cl)NC(C)=O 2265362288 YKHNJHPAUGRFFR-QMMMGPOBSA-N 310.202 2.665 0 30 DFAC COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1c1cccnc1 396165532 VYUMEEOXOUUJKK-OLZOCXBDSA-N 306.362 2.553 0 30 DFAC COc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccccc2)cc1 12339441 JTSQBZYNQXFSLS-UHFFFAOYSA-N 318.340 2.728 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](Cc1c(F)ccc(F)c1F)C(=O)O 44295935 COISSJSWFVCMNG-JTQLQIEISA-N 319.279 2.624 0 30 DFAC CCOC(=O)c1cc2ccc(OC)cc2nc1C(=O)OCC 32099643 QNHKVZYRNDSNIX-UHFFFAOYSA-N 303.314 2.597 0 30 DFAC CC(C)(C)OC(=O)N1CCC=C(I)C1 95761476 BMBFDGHIPTYBJW-UHFFFAOYSA-N 309.147 2.946 0 30 DFAC O=Cc1c2c(cc3c1=Nc1c(O)cccc1-3)=Nc1ccc(O)cc1-2 504773838 DXFNZXUEAUJUTB-UHFFFAOYSA-N 314.300 2.774 0 30 DFAC CN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1 125225 GXSZBUCLTOSZQN-UHFFFAOYSA-N 303.309 2.869 0 30 DFAC CC(C)NC[C@H](COc1cccc2ccccc12)OCCO 149387138 ZYGUDRQTTNOGQX-MRXNPFEDSA-N 303.402 2.594 0 30 DFAC O=C(NC(=O)N1CCSCC1)c1c(Cl)cccc1Cl 1040656 MUXFSMOAUIBJDU-UHFFFAOYSA-N 319.213 2.892 0 30 DFAC Clc1ccc(C2=NN[C@H](c3ccc4c(c3)OCO4)N2)cc1 4323614 NJLHTDYYTHEKRO-OAHLLOKOSA-N 301.733 2.622 0 30 DFAC CCOC(=O)c1cc2cc(OCC)ccc2nc1C(=O)OCC 32099576 YMKZGXICWLXRTL-UHFFFAOYSA-N 317.341 2.987 0 30 DFAC C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O 71766841 PIXFHVWJOVNKQK-DVGQRDSXSA-N 306.446 2.930 0 30 DFAC CC(=O)N[C@H]1c2c(ccc3ccccc23)OC[C@H]1COC(C)=O 3133122 BUBFQPZBFCTNKK-RDTXWAMCSA-N 313.353 2.589 0 30 DFAC C[C@H](CO)OC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 669371548 FYNTXLVRERRBDV-ZIAGYGMSSA-N 312.365 2.945 0 30 DFAC COC(=O)c1cnc(Sc2ccccn2)nc1C(F)(F)F 82410 IVJVQAJBSGKNFR-UHFFFAOYSA-N 315.276 2.828 0 30 DFAC Cc1nccn1C[C@@H]1CCc2c(c3ccc(O)cc3n2C)C1=O 44699629 DTJUCZWBHDEFRB-LBPRGKRZSA-N 309.369 2.834 0 30 DFAC in-vitro CC(=O)c1cc2c(OC[C@H](O)CNC(C)(C)C)cccc2o1 2007494 QKWGJWSWCIYETM-GFCCVEGCSA-N 305.374 2.763 0 30 DFAC CN1C(=O)[C@H](O)N=C(c2ccccc2F)c2cc(Cl)ccc21 2005015 RMFYWNFETXNTIQ-HNNXBMFYSA-N 318.735 2.611 0 30 DFAC in-man CC(=O)OC[C@H](CO[C@H]1C[C@H](C)CC(C)(C)C1)OC(C)=O 6037945 SRXIDOKQJSNPIT-TUKIKUTGSA-N 300.395 2.713 0 30 DFAC CC(C)(C)C(=O)N1CCC2(CC1)C(=O)N[C@H]2c1ccccc1 514278578 BIQBIDVUYQTNLJ-AWEZNQCLSA-N 300.402 2.512 0 30 DFAC CCOC(=O)c1cnc2c(c(C)nn2C)c1NCc1ccco1 20442520 PNEQUUIYULDIBA-UHFFFAOYSA-N 314.345 2.659 0 30 DFAC COc1cccc(CC(=O)Oc2ccc(OC)c(OC)c2)c1 139669434 AIIMMPRHKNZUJA-UHFFFAOYSA-N 302.326 2.861 0 30 DFAC NC[C@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 95938075 IIRWNGPLJQXWFJ-QGZVFWFLSA-N 313.788 2.925 0 30 DFAC COc1cc(OC)cc(N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)c1 100207689 SLQDSYFKKTXFED-LSDHHAIUSA-N 301.342 2.550 0 30 DFAC CCCOC[C@H](CNC(=O)Nc1ccccc1)N(CC)CC 33890296 KIQIGQOPBDMNQR-INIZCTEOSA-N 307.438 2.945 0 30 DFAC Nc1ccccc1S[C@H]1CC(=O)N(c2cccc(F)c2)C1=O 98411 LNZSCSIQWZFWGV-AWEZNQCLSA-N 316.357 2.832 0 30 DFAC OCCCN[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 34239031 MGJRKFUSQGGVSS-AWEZNQCLSA-N 314.216 2.903 0 30 DFAC C[S@@](=O)(=NC(=O)c1ccc2nnsc2c1)c1ccccc1 100213436 FRTBVXSXQQGYMC-NRFANRHFSA-N 317.395 2.988 0 30 DFAC CC1=NCCN1CCNC(=O)Nc1ccc(C(C)(C)C)cc1 100228457 RUTKZPPUJKXOMM-UHFFFAOYSA-N 302.422 2.840 0 30 DFAC O=C(NCCc1ccncc1)c1cc(Br)ccc1O 139695 IJMWFIFHVRFIPW-UHFFFAOYSA-N 321.174 2.522 0 30 DFAC CCOC(=O)C1CCN(C(=S)Nc2cccc(OC)c2)CC1 66999 NXWZHNMCVABKBY-UHFFFAOYSA-N 322.430 2.667 0 30 DFAC CC(=O)N1CCC(C(=O)NCc2cc3ccccc3s2)CC1 105569 MTNUBGQBWGEKEN-UHFFFAOYSA-N 316.426 2.776 0 30 DFAC Cn1nc(-c2ccccc2)cc1NS(=O)(=O)c1ccccc1 157313 UEBODCZKOQEBED-UHFFFAOYSA-N 313.382 2.888 0 30 DFAC O=C(OCc1ccccc1)c1ccc(N2CCNCC2)cc1F 146762606 TZIXNQHBTNSTNE-UHFFFAOYSA-N 314.360 2.592 0 30 DFAC NC1(CNC(=O)c2ccn(-c3ccccc3)n2)CCCCCC1 237782193 DNXAUVHTQDCVDJ-UHFFFAOYSA-N 312.417 2.654 0 30 DFAC CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(N)c2)CC1 95932536 QKGFJTFDZAXGIG-UHFFFAOYSA-N 319.405 2.854 0 30 DFAC CN(C(=O)O)c1ccc(Br)c(Cl)c1C(=O)O 263583953 GHCGXZCWNXEJPU-UHFFFAOYSA-N 308.515 2.915 0 30 DFAC COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12 386421 BXGZMUUNHAVVAU-UHFFFAOYSA-N 306.325 2.768 0 30 DFAC CN[C@H]1[C@H](O)C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 238790484 PPPXYPPFQFAPMY-YCOHNSLCSA-N 301.430 2.807 0 30 DFAC FC(F)(F)c1cccnc1N1CCN(Cc2ccc[nH]2)CC1 95725781 GDXAEWTZKKTMLK-UHFFFAOYSA-N 310.323 2.751 0 30 DFAC CC(C)(C)NC(=S)NC1CCN(Cc2ccccc2)CC1 128555 RHYJFJQTXCWGOX-UHFFFAOYSA-N 305.491 2.914 0 30 DFAC O=C1CS(=O)(=O)N(Cc2ccccc2)c2cc(Cl)ccc21 92283 JAMAMUUBXCPSDU-UHFFFAOYSA-N 321.785 2.873 0 30 DFAC CCOC(=O)CNC(=O)Nc1ccc(OC)c2ccccc12 2016704 VIXFGFBLLFBNRO-UHFFFAOYSA-N 302.330 2.533 0 30 DFAC COC(=O)c1scc(C)c1N1C(=O)c2ccccc2C1=O 81986 BKYBLQKUFHIREE-UHFFFAOYSA-N 301.323 2.644 0 30 DFAC CN(C)C=Nc1nc2nccc(-c3cccc(Cl)c3)n2n1 254346653 PLWUUAKZHPPLRJ-UHFFFAOYSA-N 300.753 2.666 0 30 DFAC CC[C@@H]1CN(C(=O)C2(Cc3ccccc3)CCC2)CC[C@@H]1N 647013523 KKESKBBYVAGEPE-SJORKVTESA-N 300.446 2.985 0 30 DFAC COC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C 2300464 AKNVDWPMQBNVTK-UHFFFAOYSA-N 305.305 2.914 0 30 DFAC CCOC(=O)c1ccc(NC(=S)Nc2cccc(N)n2)cc1 13659007 CYASIZHAXKVEFY-UHFFFAOYSA-N 316.386 2.649 0 30 DFAC Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C(C)C 154175 BFZANJDIGFUGSZ-UHFFFAOYSA-N 308.403 2.891 0 30 DFAC Cc1c(Nc2ccccc2C(=O)O)c(=O)n(-c2ccccc2)n1C 71703032 NFGTXZCLIWNGRJ-UHFFFAOYSA-N 323.352 2.926 0 30 DFAC COC(=O)[C@H]1CCC(Br)=CN1C(=O)OC(C)(C)C 725343533 WADAXDGWUDMBBC-SECBINFHSA-N 320.183 2.795 0 30 DFAC C[C@@H](CO)OC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1 669371547 FYNTXLVRERRBDV-UONOGXRCSA-N 312.365 2.945 0 30 DFAC Cn1ccc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)n1 80556 ZXMXESDTODNPLZ-UHFFFAOYSA-N 313.144 2.689 0 30 DFAC Brc1ccc2c(I)c[nH]c2n1 44713376 VLQWUUMCZJJXFT-UHFFFAOYSA-N 322.931 2.930 0 30 DFAC in-vitro CC[C@H](C)NC[C@@H](O)COc1cccc2cc(C(C)=O)oc12 2007490 GTROMCBCQWPZHN-SMDDNHRTSA-N 305.374 2.763 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@]2(CCC(=O)N2)C1 381311801 OUZUSOIECSXBAV-KSSFIOAISA-N 316.401 2.670 0 30 DFAC O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(-c3csnn3)cc1)[C@H]1C=C[C@H]2C1 100382603 MBZOSRVLGGPQGI-GVARAGBVSA-N 323.377 2.517 0 30 DFAC NN=CC(=NNc1ccc(Cl)cc1)C(=O)c1cccs1 254770618 CQMXINOPEJKXDZ-UHFFFAOYSA-N 306.778 2.997 0 30 DFAC CC(=O)Nc1cccc(OCCCNC(=O)c2cccs2)c1 4344426 RTQKSAZONAVYIG-UHFFFAOYSA-N 318.398 2.905 0 30 DFAC CNCc1cccc(Br)c1OC[C@H]1CCCO1 42411553 SDUGUUNNOHJYHX-LLVKDONJSA-N 300.196 2.726 0 30 DFAC in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccnc(Cl)n2)C1 38579771 XEXLWJLNAAYBLU-SNVBAGLBSA-N 312.801 2.941 0 30 DFAC CC(C)(C)OC(=O)N1CCCN(c2cncc(Cl)n2)CC1 53575854 WZBWPFKXNKAUFJ-UHFFFAOYSA-N 312.801 2.577 0 30 DFAC COC[C@]1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 6032018 FTCOKXNKPOUEFH-LBPRGKRZSA-N 304.129 2.882 0 30 DFAC in-vitro CN(C)C[C@H]1CO[C@]2(O1)c1ccccc1COc1ccccc12 4626693 CMEBTCWURHMCEE-KXBFYZLASA-N 311.381 2.757 0 30 DFAC in-man Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1 118154 GGJKFCGFPZUTGH-UHFFFAOYSA-N 311.384 2.864 0 30 DFAC Cc1ccc(NC(=O)c2ccsc2)cc1NS(C)(=O)=O 147908 XOXKVNBJMGTXCY-UHFFFAOYSA-N 310.400 2.680 0 30 DFAC O=C(Nc1n[nH]c(=S)n1C(=O)c1ccccc1)c1ccccc1 136298803 QQDVLOBKDOIASU-UHFFFAOYSA-N 324.365 2.881 0 30 DFAC Cn1cc(CCNC(=O)c2n[nH]c3c2CCCC3)c2ccccc21 618545592 SEXKKMHFEQAFPS-UHFFFAOYSA-N 322.412 2.753 0 30 DFAC O=S(=O)(Cc1noc(-c2ccccc2)n1)c1ccc(F)cc1 170469 ILUQIJGGZQVRLD-UHFFFAOYSA-N 318.329 2.850 0 30 DFAC Cn1cc([C@@H](O)c2cc(Cl)cc(Br)c2)cn1 236111856 WCLLNOLSTLLRFU-NSHDSACASA-N 301.571 2.918 0 30 DFAC CC(C)COC(=O)CSCSCC(=O)OCC(C)C 38637120 JTRYLXWWGAXJJN-UHFFFAOYSA-N 308.465 2.809 0 30 DFAC CC(C)(C)OC(=O)N1CC[C@H](CNc2ccnc(Cl)n2)C1 95083849 OVQBSJARYHXFQW-SNVBAGLBSA-N 312.801 2.799 0 30 DFAC CC(C)(C)OC(=O)N1C[C@H](OC(C)(C)C)C[C@H]1CC(=O)O 675078845 LVYLVWBUWLISBM-WDEREUQCSA-N 301.383 2.654 0 30 DFAC Cc1cc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2nn1 157076 BTMUKNBFSZJDDR-UHFFFAOYSA-N 317.345 2.878 0 30 DFAC Cc1nccn1C[C@H]1CCc2c(c3cc(O)ccc3n2C)C1=O 44699627 LMMFEGYKXLPLFC-GFCCVEGCSA-N 309.369 2.834 0 30 DFAC in-vitro CCOC(=O)[C@H](C)N1N=C(C=Cc2ccc(C)cc2)CCC1=O 2265276225 YFIMQHNRIVWKBG-AWEZNQCLSA-N 314.385 2.938 0 30 DFAC O=C(O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 113407588 FRUQDJUTGYPGNX-UHFFFAOYSA-N 321.376 2.617 0 30 DFAC Cc1cc(C)n(S(=O)(=O)c2ccc(-c3ccccn3)s2)n1 126109 ZRWHZHDMNANRKW-UHFFFAOYSA-N 319.411 2.860 0 30 DFAC O=C(O)/C=C/C(=O)Nc1ccc(Oc2cncc(Cl)c2)nc1 93190 FTCXDODWKMZHJK-DUXPYHPUSA-N 319.704 2.502 0 30 DFAC O=C1[C@@H]2SCCN2C(=O)N1c1cc(Cl)cc(Cl)c1 170744 ICHFZOOTFOGOQL-JTQLQIEISA-N 303.170 2.835 0 30 DFAC CC(C)(C)OC(=O)N[C@H](CCSC(F)(F)F)C(=O)O 1896670 SXGHUJFMBJJFEU-ZCFIWIBFSA-N 303.302 2.607 0 30 DFAC COc1cc(NC(=O)c2ccc3snnc3c2)cc(OC)c1 171477 RTIHUBVTPKGZSE-UHFFFAOYSA-N 315.354 2.961 0 30 DFAC C=CC(=O)OC[C@H]1[C@H]2C[C@H]([C@H]3CCC[C@@H]23)[C@H]1COC(=O)C=C 299803423 PHBAKVPDAOWHDH-ZMLDCZPUSA-N 304.386 2.743 0 30 DFAC CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(c1ccnc(Cl)n1)C2 219718650 OECIBZZKIXVOKZ-QWRGUYRKSA-N 324.812 2.718 0 30 DFAC Sc1ccc(N2CCN(c3ccccc3Cl)CC2)nn1 73666318 ZLBJAGAPQKFNEF-UHFFFAOYSA-N 306.822 2.745 0 30 DFAC in-vitro C[C@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cccs1 155810 RSJGUPQHZSEGLT-JTQLQIEISA-N 322.411 2.674 0 30 DFAC CC(=O)N[C@H]1c2c(ccc3ccccc23)OC[C@@H]1COC(C)=O 6761418 BUBFQPZBFCTNKK-KBXCAEBGSA-N 313.353 2.589 0 30 DFAC O=C(c1ccno1)n1nccc1-c1cc(-c2ccccc2)no1 124017 WLDDAEOGMNPNFV-UHFFFAOYSA-N 306.281 2.882 0 30 DFAC O=C1NC2=CC=C3N=N[C@H](C(F)F)N3[C@H]2C[C@@H]1c1ccccc1 299806234 BFWKNUSSJVHBGV-GMXABZIVSA-N 316.311 2.757 0 30 DFAC CC(C)(C)OC(=O)N1CCC([C@@H](CN)c2cccnc2)CC1 390767994 JFAGLBVVIOGBJB-OAHLLOKOSA-N 305.422 2.771 0 30 DFAC C[C@@H](CN)OC(=O)COc1cc(Cl)c(Cl)cc1Cl 299803312 HWPKNKGISPXJIY-LURJTMIESA-N 312.580 2.916 0 30 DFAC O=[S@@](c1ccc(Br)cc1)[C@@H]1CCCC[C@H]1O 2265352145 SGDWOKHOJLSUOL-HSMVNMDESA-N 303.221 2.860 0 30 DFAC Cc1cc(C)c(NC(=S)NCCCN2CCOCC2)c(C)c1 20458472 JLYLPBLETXOBNZ-UHFFFAOYSA-N 321.490 2.621 0 30 DFAC CC(=O)c1cc(-c2cc(C(C)=O)nc(C(C)=O)c2)cc(C(C)=O)n1 223597597 NLQNRUJNKBNPEL-UHFFFAOYSA-N 324.336 2.954 0 30 DFAC COc1ccc(NC2=CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 103726 SARAKEATHCEBCY-UHFFFAOYSA-N 324.336 2.573 0 30 DFAC COC(=O)c1cnc(Cl)cc1Nc1cnn(CC(F)F)c1 2265364032 BCBRSXURPOFJLE-UHFFFAOYSA-N 316.695 2.727 0 30 DFAC c1ccc(-c2nc(CN3CCN(c4ccccn4)CC3)c[nH]2)cc1 152913 RGUPPVFDUJOBQL-UHFFFAOYSA-N 319.412 2.794 0 30 DFAC COc1cc2c(=O)[nH]c(-c3cccs3)nc2c(OC)c1OC 45817621 CUWSSDIUTYXRKC-UHFFFAOYSA-N 318.354 2.677 0 30 DFAC COC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 162078 RENBDKRBBGBVGJ-UHFFFAOYSA-N 301.186 2.884 0 30 DFAC CC(=O)OC[C@H](CO[C@H]1C[C@@H](C)CC(C)(C)C1)OC(C)=O 6031341 SRXIDOKQJSNPIT-BYCMXARLSA-N 300.395 2.713 0 30 DFAC C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 669371016 OFAZPSYXUKIJIK-OPVHSXAWSA-N 308.462 2.722 0 30 DFAC COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)O)cc1 8699178 RGTVWKKHWZDFNK-ROUUACIJSA-N 311.381 2.995 0 30 DFAC COc1ccc2[nH]c(C(=O)NCc3ccc4c(c3)OCO4)cc2c1 119339 YTNRTJDRFDHHSV-UHFFFAOYSA-N 324.336 2.835 0 30 DFAC CC(C)(C)c1nc(CC(=O)N[C@@H]2CCCC[C@H]2CN)cs1 236629072 IJTFYOUIAGKPGY-WCQYABFASA-N 309.479 2.617 0 30 DFAC CN1[C@H]2CC[C@H]1CC(NC(=O)CSc1ccc(F)cc1)C2 100243957 HFTXOHSHEMJHBB-KBPBESRZSA-N 308.422 2.659 0 30 DFAC CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1 2144220 PRXSPMDGSZSBGA-INIZCTEOSA-N 312.369 2.983 0 30 DFAC C[C@@H](NC(=O)OC(C)(C)C)c1ncc(Br)cn1 95774486 IPNLCMNTVDRQNP-SSDOTTSWSA-N 302.172 2.825 0 30 DFAC O=C(O)c1c(F)ccc(I)c1Cl 72233149 XTZCQKSICWVALD-UHFFFAOYSA-N 300.454 2.782 0 30 DFAC in-vitro N=C(N)NC(=N)Nc1ccc(Oc2ccc(Cl)cc2)cc1 20459032 MMHVRLVMFXEFPN-UHFFFAOYSA-N 303.753 2.962 0 30 DFAC CC(C)c1ccc2[nH]c3nc(SCC(=O)O)nnc3c2c1 33940512 IEUVPMXMJWDKPA-UHFFFAOYSA-N 302.359 2.806 0 30 DFAC C[S@](=O)(=NC(=O)c1ccc2nnsc2c1)c1ccccc1 13466519 FRTBVXSXQQGYMC-OAQYLSRUSA-N 317.395 2.988 0 30 DFAC COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCNC[C@H]1C 55167433 URQFAVGDNQPJAB-BXUZGUMPSA-N 302.340 2.687 0 30 DFAC CC(=O)Oc1ccccc1C(=O)O[C@H]1OC(=O)c2ccccc21 735 SHCYQUDTKWHARF-QGZVFWFLSA-N 312.277 2.638 0 30 DFAC in-man CC(C)C(=O)c1ccc(O)c(I)c1O 117236228 MWOGNXZJWMLRTF-UHFFFAOYSA-N 306.099 2.541 0 30 DFAC O=C1NCCC2(CN(C(c3ccccc3)c3ccccc3)C2)O1 685945596 PIHWTSQDXQYGFO-UHFFFAOYSA-N 308.381 2.960 0 30 DFAC CC(C)(C)[S@](=O)N[C@@H]1c2ccccc2CC12CCNCC2 2265385800 WJMSINQARSIDBW-VFNWGFHPSA-N 306.475 2.705 0 30 DFAC Cc1c(C(=O)Oc2cccc(C(F)(F)F)c2)n(C)oc1=O 121818 BRFXGNXWQOCONZ-UHFFFAOYSA-N 301.220 2.525 0 30 DFAC c1ccc(CN[C@H]2CCOC23CCC2(CC3)OCCO2)cc1 953126749 NAJQPCBAZQEMBM-INIZCTEOSA-N 303.402 2.621 0 30 DFAC COc1ccc(C(=O)Cc2c(O)c3ccccc3oc2=O)cc1 70280 YMHUIUBTTQLZQA-UHFFFAOYSA-N 310.305 2.933 0 30 DFAC O=C1[C@H]2CN(Cc3ccccc3)C[C@@H]1CN(Cc1ccccc1)C2 2265360008 VDPCIZXWEQHOJC-BGYRXZFFSA-N 320.436 2.820 0 30 DFAC CS(=O)(=O)n1nccc1-c1ccc(-c2ccc(F)cc2F)o1 142191 MWZTVVRRGYNIJF-UHFFFAOYSA-N 324.308 2.896 0 30 DFAC Brc1ccnc2cc(I)[nH]c12 95920122 FEAILRZKPXARBT-UHFFFAOYSA-N 322.931 2.930 0 30 DFAC C[C@@](CO)(COCc1ccccc1)C(=O)OCc1ccccc1 2576344 YBXFUNREBPGFOE-LJQANCHMSA-N 314.381 2.945 0 30 DFAC CC(=O)N1N=C(c2cccnc2)O[C@@H]1c1ccccc1Cl 66903 AHZPLNVIFLTGLU-OAHLLOKOSA-N 301.733 2.974 0 30 DFAC Cc1c(C(=O)N2CCCCC2)sc2nc(C(F)(F)F)nn12 124284 JTJYOYJIHDDXGQ-UHFFFAOYSA-N 318.324 2.744 0 30 DFAC COc1cc(/C=C/c2nc3c(O)cccc3c(=O)[nH]2)cc(OC)c1 45817580 XDCRQZZXIDRECR-VOTSOKGWSA-N 324.336 2.816 0 30 DFAC CC(=O)S[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 100394438 ZDUSYCBQIRZXAI-JTQLQIEISA-N 318.181 2.905 0 30 DFAC COc1cccc(Nc2c(Nc3cccc(OC)c3)c(=O)c2=O)c1 100211975 VQTMXGBNBYBMOF-UHFFFAOYSA-N 324.336 2.787 0 30 DFAC O=C(C1CCC1)N1CCN(c2ncccc2C(F)(F)F)CC1 20223952 IDHUZVAUWGNVBA-UHFFFAOYSA-N 313.323 2.549 0 30 DFAC OCCCN[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 34239030 MGJRKFUSQGGVSS-CQSZACIVSA-N 314.216 2.903 0 30 DFAC O=S(=O)(C=Cc1ccc2c(c1)OCO2)NCc1cccs1 2265271974 SKCOYEGVUIOGGQ-UHFFFAOYSA-N 323.395 2.567 0 30 DFAC Cc1noc(C)c1NC(=O)Nc1ccccc1N1CCOCC1 1034928 ZHMPXZIIOCYLSD-UHFFFAOYSA-N 316.361 2.772 0 30 DFAC CCN(CC)CC(=O)N(CC)[C@H](C)COc1ccc(OC)cc1 95865644 BRZCERNUJPBMHV-OAHLLOKOSA-N 322.449 2.653 0 30 DFAC CCOC(=O)CCCN(CCC(=O)OCC)Cc1ccccc1 34120206 IHLYHKDNSYWZGY-UHFFFAOYSA-N 321.417 2.785 0 30 DFAC CN(C)c1ccc(OP(O)c2ccc(N(C)C)cc2)cc1 205000008 NCNWDLLNIHOQJP-UHFFFAOYSA-N 304.330 2.827 0 30 DFAC CNC(=O)c1ccc2cc([C@]3(O)CCn4cccc43)ccc2c1 575319716 ZPAHSSJLRJFTLZ-LJQANCHMSA-N 306.365 2.641 0 30 DFAC C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 4743422 FNICIUSFFWRLFW-SOLHUYMASA-N 308.462 2.722 0 30 DFAC Cc1cc(C(=O)O)ccc1N1CCN(C(=O)OC(C)(C)C)CC1 59939014 FLWDGGBZWCGVDV-UHFFFAOYSA-N 320.389 2.750 0 30 DFAC Cc1c(C(=O)NCc2ccncc2)cnn1-c1ccc(F)cc1 4307682 QZHOGWWRUKYDPZ-UHFFFAOYSA-N 310.332 2.645 0 30 DFAC CC(C)(C)[C@@](O)(COc1ccc(Cl)cc1)Cn1cncn1 5354882 OCQPZTCGZAFWSG-HNNXBMFYSA-N 309.797 2.788 0 30 DFAC in-man CC[C@H](C)[C@H]([C@H](CC(=O)O)OC)N(C)C(=O)OC(C)(C)C 309623222 GFPJDRFAAIJFSY-GMXVVIOVSA-N 303.399 2.758 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(Cl)n2)C1 95084460 IXZHFYGAWONORV-JTQLQIEISA-N 312.801 2.941 0 30 DFAC CCOc1cc(OCC)c2nc3n(c(=O)c2c1)CCCCC3 35995021 MCFSYEWJQOTORP-UHFFFAOYSA-N 302.374 2.920 0 30 DFAC Nc1nc(N)c(-c2cc(Cl)cc(Cl)c2Cl)nc1CO 35570162 GTPPBOVRISNFPC-UHFFFAOYSA-N 319.579 2.761 0 30 DFAC C[C@@H](N)C1CCN(C(=O)[C@]2(C)CCc3ccccc3C2)CC1 428900015 ALACQZHJMXASGP-AUUYWEPGSA-N 300.446 2.767 0 30 DFAC O=C1OCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21 170288 PKLWAXOWFHPGCK-UHFFFAOYSA-N 323.757 2.811 0 30 DFAC C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@H]12 97975658 FDESQZBVTKLIQN-KGGFRTGGSA-N 317.429 2.984 0 30 DFAC Cc1ccccc1-c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1 2265369631 RWIBWBFGZQFZEV-UHFFFAOYSA-N 312.218 2.916 0 30 DFAC CC(C)(C)OC(=O)N[C@H](CO)c1ccc(C(F)(F)F)nc1 393901770 AJQCSYVUJBNVRS-SECBINFHSA-N 306.284 2.659 0 30 DFAC CCOC(=O)C1=Cc2ccc(Br)cc2N=C(N)C1 96121187 GBRSPJSJVMGTLY-UHFFFAOYSA-N 309.163 2.788 0 30 DFAC CCOC(=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1 35287641 SWDVDDQIYQRMHZ-UHFFFAOYSA-N 323.393 2.632 0 30 DFAC COC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21 70915964 LNRZMDAFEJIQDM-UHFFFAOYSA-N 311.337 2.698 0 30 DFAC CC(=O)N(C[C@H]1CCc2cc(C)ccc2N1C(C)=O)C(C)C 6071314 VBLMGOZZZOXCTC-QGZVFWFLSA-N 302.418 2.920 0 30 DFAC NC(=O)c1ccc(OCc2ccccc2Br)nc1 952959225 MCJYAWMKUIAYLI-UHFFFAOYSA-N 307.147 2.522 0 30 DFAC C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O 12494021 GUGSXATYPSGVAY-CUZKMJQKSA-N 306.446 2.642 0 30 DFAC endogenous,in-man COc1c2ccoc2c(OC[C@@H](O)C(C)C)c2oc(=O)ccc12 14650617 XRBMPACVVNZLIO-GFCCVEGCSA-N 318.325 2.944 0 30 DFAC biogenic CCOC(=O)C1CCN(c2ncnc3scc(C)c23)CC1 118090 HNYGURNAOMFYCJ-UHFFFAOYSA-N 305.403 2.779 0 30 DFAC CC(C)(C)C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 93819 PQPBMRWVDBIROL-UHFFFAOYSA-N 312.295 2.974 0 30 DFAC CCCOC(=O)Nc1ccc(C(=O)NCCN(CC)CC)cc1 1851635 JQYAXXIELCOWNI-UHFFFAOYSA-N 321.421 2.717 0 30 DFAC CC(C)(C)OC(=O)N1CCC2(CC1)CNCc1ccccc1O2 685945673 WAZUIOYARMXCEQ-UHFFFAOYSA-N 318.417 2.938 0 30 DFAC O=C1CS[C@H](c2cccnc2)N1Cc1ccc2c(c1)OCO2 99763 PDGFEZSVXMHFFO-MRXNPFEDSA-N 314.366 2.585 0 30 DFAC O=S(=O)(NC1Cc2ccccc2C1)c1ccc(Cl)s1 171430 VEJVCVKCHGXQLS-UHFFFAOYSA-N 313.831 2.847 0 30 DFAC O=C1CC[C@@H](C(=O)Oc2cc(Cl)c(Cl)cc2Cl)N1 6091067 DEPSACIPTIZHFP-QMMMGPOBSA-N 308.548 2.831 0 30 DFAC CCc1nc(C)c(CN2CCN(c3ccc(F)cc3)CC2)[nH]1 4302829 BRAKBERKIDJPOM-UHFFFAOYSA-N 302.397 2.742 0 30 DFAC Nc1ncc(C(=O)Nc2c(F)cccc2F)c(C(F)(F)F)n1 82760 RUZOKMZLLSPHDG-UHFFFAOYSA-N 318.205 2.608 0 30 DFAC CC(C)(C)OC(=O)Nc1ccc(N[C@H]2CCCNCC2)cn1 98095658 RZVTXSHHLKXOPS-LBPRGKRZSA-N 306.410 2.983 0 30 DFAC COc1ccc([C@H](Sc2ccccc2N)[C@@H](O)C(=O)O)cc1 13885422 KHQWPNQLSKDWAR-CABCVRRESA-N 319.382 2.556 0 30 DFAC CN(C)C[C@@H]1CO[C@@]2(O1)c1ccccc1COc1ccccc12 1846392 CMEBTCWURHMCEE-DNVCBOLYSA-N 311.381 2.757 0 30 DFAC in-man CS(=O)(=O)c1ccc2nc(-c3cc(Cl)ccc3O)[nH]c2c1 50227428 FBVYXTFFVDEWMH-UHFFFAOYSA-N 322.773 2.992 0 30 DFAC CC(C)(C)OC(=O)NC1(C(=O)O)CCN(c2ccccc2)CC1 35630245 HOACXQRBBWSDNA-UHFFFAOYSA-N 320.389 2.635 0 30 DFAC C[C@H]1CN(C(=O)OC(C)(C)C)Cc2cnc(Br)n21 575624515 JQGCQQDLLCDFCU-QMMMGPOBSA-N 316.199 2.957 0 30 DFAC O=C(CSCCOc1ccccc1)NCc1cccnc1 8648460 DJEJXRPRYQAUIK-UHFFFAOYSA-N 302.399 2.510 0 30 DFAC CC(C)NC[C@@H](COc1cccc2ccccc12)OCCO 149386939 ZYGUDRQTTNOGQX-INIZCTEOSA-N 303.402 2.594 0 30 DFAC O[C@@H](CN[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)COc1ccccc1 2265291696 OVHWFGPUZGJWAI-OREBXVKISA-N 301.430 2.985 0 30 DFAC CCCCC[C@H](O)CC(=O)CC[C@@H]1CC[C@@H](O)[C@@H](OC)C1 31983706 ONQQLFWDTJJQKU-WTTBNOFXSA-N 300.439 2.843 0 30 DFAC OCCNCc1nc(-c2cccc(Br)c2)cs1 95883712 QBMJRVKNGHKVHS-UHFFFAOYSA-N 313.220 2.655 0 30 DFAC CCOC(=S)SCC(=O)CP(=O)(OCC)OCC 141835930 DBWSSQRNONMTEP-UHFFFAOYSA-N 314.365 2.876 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](CN)c1ccccc1Br 258574845 LNVIRRHSAVJUJU-NSHDSACASA-N 315.211 2.974 0 30 DFAC O=S(=O)(O)SCCNCCCCCCc1ccccc1 31391466 CHDCOQRRIRGECX-UHFFFAOYSA-N 317.476 2.915 0 30 DFAC CCOC(=O)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12 19834741 CMAUUISAJJXRBD-UHFFFAOYSA-N 313.401 2.761 0 30 DFAC COC(CNC(=S)Nc1cc(Cl)ccc1Cl)OC 71760 LEKWFAPKYZZLTG-UHFFFAOYSA-N 309.218 2.899 0 30 DFAC NC1(CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)CCC1 342619205 NDJVJGFKIDJLSP-UHFFFAOYSA-N 305.765 2.606 0 30 DFAC Brc1ccc(-c2nnnn2[C@H]2CCCCO2)cc1 35323431 BNFBKKOLZFCBLQ-LLVKDONJSA-N 309.167 2.802 0 30 DFAC NCc1ccc(I)c(Br)c1 98096527 FPWAQSHWFWIXPR-UHFFFAOYSA-N 311.948 2.512 0 30 DFAC O=c1n(Cc2ccc(F)cc2)nc2n1-c1ccccc1SC2 160591 LLYBAAWTZPTLKR-UHFFFAOYSA-N 313.357 2.827 0 30 DFAC COc1cc(Nc2ncccc2C(=O)O)cc(OC)c1OC 13090351 WZVSBGCAFFQRAN-UHFFFAOYSA-N 304.302 2.549 0 30 DFAC CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1=N[C@@H](O)CS1 38882920 DVOBNZJJTUONTL-STQMWFEESA-N 322.430 2.586 0 30 DFAC O=C(Nc1ccc2nsnc2c1)[C@@H]1COc2ccccc2C1 12340864 ZEQFUNYERYPVOD-NSHDSACASA-N 311.366 2.881 0 30 DFAC COc1c(O)c(C)c(O)c2c(=O)c(O)c(-c3ccccc3)oc12 14761203 YFIWRRATEOOANM-UHFFFAOYSA-N 314.293 2.894 0 30 DFAC biogenic COc1ccc(CN2C(=O)CS[C@H]2c2ccccn2)cc1 37868879 UEUCSBQSAFAKDS-INIZCTEOSA-N 300.383 2.864 0 30 DFAC [N-]=[N+]=NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)F 100104250 JOPPLORCSPYNQQ-UHFFFAOYSA-N 323.121 2.687 0 30 DFAC C[C@H](NC(=O)OC(C)(C)C)c1ncc(Br)cn1 95774484 IPNLCMNTVDRQNP-ZETCQYMHSA-N 302.172 2.825 0 30 DFAC NCc1ccc(Br)cc1I 98096513 BEFYWAIXVCCZAY-UHFFFAOYSA-N 311.948 2.512 0 30 DFAC CC(C)(C)OC(=O)N[C@H]1CNC[C@@H]1c1cc(F)c(F)cc1F 113211319 GFGKGVWIXYSGKW-RNCFNFMXSA-N 316.323 2.684 0 30 DFAC COC(=O)c1ccccc1N/C=C/c1nnnn1-c1ccccc1 100247221 JQEOCQVGWQTUSD-VAWYXSNFSA-N 321.340 2.532 0 30 DFAC COc1cccc([C@@H]2[C@@H]3CNC[C@H]3CN2C(=O)OC(C)(C)C)c1 379476723 VSNKIQYMAGITKE-NUEKZKHPSA-N 318.417 2.823 0 30 DFAC CC(C)(C)OC(=O)Nc1ccc(N[C@@H]2CCCNCC2)cn1 98095657 RZVTXSHHLKXOPS-GFCCVEGCSA-N 306.410 2.983 0 30 DFAC Ic1ccc(Oc2ncns2)cc1 83651710 TVQIWGTZUDLUPS-UHFFFAOYSA-N 304.112 2.935 0 30 DFAC COc1ccc(NS(=O)(=O)c2ccc(C)c(Cl)c2)cn1 157899 FXRDYOUWBIWBKU-UHFFFAOYSA-N 312.778 2.853 0 30 DFAC NC1(CNC(=O)[C@H]2CCc3ccccc3C2)CCCCCC1 570936986 BCIOAAIYWKWNBV-KRWDZBQOSA-N 300.446 2.959 0 30 DFAC CCC1(CCc2cccc3ccccc23)C(=O)NC(=O)NC1=O 95855509 AMXPHJQTIJQUPH-UHFFFAOYSA-N 310.353 2.535 0 30 DFAC CC[C@H](CCCC(=O)O)COC(=O)c1ccccc1C(=O)O 5925586 XFGRNAPKLGXDGF-LLVKDONJSA-N 308.330 2.823 0 30 DFAC biogenic,in-man Cc1cc([N+](=O)[O-])c(S(=O)(=O)Cl)cc1Br 396144969 RJBRXVRBLYAIQP-UHFFFAOYSA-N 314.544 2.593 0 30 DFAC C[C@@H](CC(=O)O)CC(=O)Nc1ccc(Br)cc1 100919 KYHQKPJHAUNXTJ-MRVPVSSYSA-N 300.152 2.889 0 30 DFAC CCOC(=O)c1c[nH]c2cc(F)c(Br)cc2c1=O 38882386 LMQDIXWMOUCVKZ-UHFFFAOYSA-N 314.110 2.606 0 30 DFAC COC(=O)c1cn2cc(Cl)cc(Cl)c2c1C(=O)OC 1761135 NWPZGDJERLZUHZ-UHFFFAOYSA-N 302.113 2.819 0 30 DFAC CCOC(=O)c1ccc(NC(=S)NCc2ccncc2)cc1 79329 QWEIPXHYNMYSLL-UHFFFAOYSA-N 315.398 2.745 0 30 DFAC COc1ccc(-c2csc3nc(C(=O)O)cn23)cc1OC 3749012 YFODOGGUJMYOFE-UHFFFAOYSA-N 304.327 2.778 0 30 DFAC O=C(CSCCOc1ccccc1)NCc1ccncc1 37866235 KNACKWVAAPQNQS-UHFFFAOYSA-N 302.399 2.510 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@@H](CCO[C@H]2CCCNC2)C1 1535991297 RZLSJAJJDFKGMZ-GJZGRUSLSA-N 312.454 2.792 0 30 DFAC C[C@H](CO)N(Cc1ccccc1)Cc1n[nH]cc1Br 498045310 MCSZGUCFYAPQQC-LLVKDONJSA-N 324.222 2.555 0 30 DFAC Cc1c(-c2ccnc(N)n2)nnn1-c1ccc(Cl)c(Cl)c1 36047524 NUOKYTRAHWXXAQ-UHFFFAOYSA-N 321.171 2.922 0 30 DFAC Cn1cc([C@H](O)c2cc(Cl)cc(Br)c2)cn1 236096406 WCLLNOLSTLLRFU-LLVKDONJSA-N 301.571 2.918 0 30 DFAC O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCSCC1 140212 GEJZXFVUVRAOQZ-UHFFFAOYSA-N 312.243 2.731 0 30 DFAC O=C1COc2c(Br)cc(Br)cc2N1 62563297 VINVOIWLCFTQKN-UHFFFAOYSA-N 306.941 2.543 0 30 DFAC Cc1cc(C)cc(C2(C(=O)N[C@H]3CC[C@H](CN)CC3)CC2)c1 638946994 IPULFFPTVUPVDS-JCNLHEQBSA-N 300.446 2.969 0 30 DFAC COc1ccc(CN2C(=O)CS[C@@H]2c2cccnc2)cc1 104079 VEYHKJABWTVRDT-MRXNPFEDSA-N 300.383 2.864 0 30 DFAC COc1ccc2c(c1)[C@@]1(CC=CCC1)[C@@H](N1CCOCC1)O2 223462391 DKCIZLOHMRLCFV-ROUUACIJSA-N 301.386 2.724 0 30 DFAC COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1cc(C)on1)CC2 151249 YFWJSBRLEGMTPQ-NSHDSACASA-N 316.357 2.760 0 30 DFAC O=C1Nc2ccc(Br)cc2[C@]12OCCCS2 15042523 WJJDNGXDTCTXFG-LLVKDONJSA-N 300.177 2.708 0 30 DFAC CCOc1c([C@@H](C)O)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1 219490058 RCQWEKFYYAZQPG-SFYZADRCSA-N 301.745 2.535 0 30 DFAC O=C(Nc1ccc(N2CCOCC2)nc1)c1ccccc1Cl 20374972 AGBSHBQUPMOKMY-UHFFFAOYSA-N 317.776 2.824 0 30 DFAC Cc1cc(CNC(=O)c2cc(C)n(C)n2)c(C(F)(F)F)o1 1025823 FVPAFQWDLDHDOV-UHFFFAOYSA-N 301.268 2.579 0 30 DFAC O=C(Nc1cccc(-n2nnnc2S)c1)Oc1ccccc1 22112616 OLYBCRXJXKDBNK-UHFFFAOYSA-N 313.342 2.562 0 30 DFAC CCOC(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)cc1 66495 JFCGNRBNJQYJMD-UHFFFAOYSA-N 301.342 2.687 0 30 DFAC CCn1c(O)nc2ccccc2c1=NC(=O)c1ccc(F)cc1 253498074 AZCZVJJMFOUNKQ-UHFFFAOYSA-N 311.316 2.642 0 30 DFAC CN1CCN(CCN[C@H](Cc2ccccc2)c2ccccc2)CC1 22036086 DMNHKFGNEACKMZ-OAQYLSRUSA-N 323.484 2.807 0 30 DFAC CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 5856142 BEBFRFMLVIJOSE-UHFFFAOYSA-N 323.780 2.776 0 30 DFAC C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 33967797 YQDZGFAYWGWSJK-WHZXTZRYSA-N 304.430 2.850 0 30 DFAC COC[C@@]1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 6067243 FTCOKXNKPOUEFH-GFCCVEGCSA-N 304.129 2.882 0 30 DFAC in-vitro C[C@H](CN)OC(=O)COc1cc(Cl)c(Cl)cc1Cl 299803313 HWPKNKGISPXJIY-ZCFIWIBFSA-N 312.580 2.916 0 30 DFAC CN(Cc1ncc(Br)cn1)C(=O)OC(C)(C)C 722145111 WZXJEWQBXSSNDY-UHFFFAOYSA-N 302.172 2.606 0 30 DFAC CC(C)(C)OC(=O)N1C[C@@H](C[C@@H]2COCCN2)c2ccccc21 675050864 VFOIMBYWNMLAAF-ZIAGYGMSSA-N 318.417 2.904 0 30 DFAC Fc1ccc(-n2nnnc2-c2cnccc2C(F)(F)F)cc1 4382994 CUZBPLWMSIFNSO-UHFFFAOYSA-N 309.226 2.882 0 30 DFAC CC(C)(C)C(=O)N1CCC2(CC1)C(=O)N[C@@H]2c1ccccc1 514278580 BIQBIDVUYQTNLJ-CQSZACIVSA-N 300.402 2.512 0 30 DFAC CC(C)(C)OC(=O)NCC(=O)c1ccc(Br)cn1 199697238 PHJGDBYUUNBPRZ-UHFFFAOYSA-N 315.167 2.552 0 30 DFAC O=C(O)c1ccc(I)c(OC(F)F)c1 236461452 XUDGTJHOJIRNAE-UHFFFAOYSA-N 314.025 2.591 0 30 DFAC COC(=O)Cc1cc(C)c(C(=O)c2ccc(Cl)cc2)n1C 32264981 YAYWCDAUKRECGZ-UHFFFAOYSA-N 305.761 2.933 0 30 DFAC COC(=O)c1cc(OCc2ccccc2)cc(C(=O)OC)c1 5348084 BOQCORYQJJYJTF-UHFFFAOYSA-N 300.310 2.839 0 30 DFAC O=S(=O)(NNc1ccc(F)cc1F)c1ccc(Cl)cc1 115332 VQGZGUMMOZUPEM-UHFFFAOYSA-N 318.732 2.924 0 30 DFAC CN(c1cnn(-c2ccccc2)c(=O)c1Cl)n1cccc1 132068 BKNGIFQBGPRAJR-UHFFFAOYSA-N 300.749 2.587 0 30 DFAC CC(C)[C@H]1CN(C(=O)C(F)(F)F)CCN1Cc1ccccc1 95347673 CXFOHHXNTOKXHA-CQSZACIVSA-N 314.351 2.918 0 30 DFAC in-vitro NCCCCCCNC(=O)CCCCCCCCC(=O)O 5178573 ZTBICKKYGNWYJO-UHFFFAOYSA-N 300.443 2.827 0 30 DFAC COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(OC)c1O 899889 NUNFZNIXYWTZMW-NSHDSACASA-N 302.326 2.834 0 30 DFAC endogenous,in-man O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(-c3cnco3)cc2)[C@H]2C=C[C@H]1C2 100382443 LEGPXZBIINJATO-APYUEPQZSA-N 324.336 2.803 0 30 DFAC O=C(O)[C@@H]1Cc2ccccc2N1C(=O)c1ccc(F)c(F)c1 238790495 UFUFMEROYINHLZ-AWEZNQCLSA-N 303.264 2.621 0 30 DFAC COc1cccc(C(=O)CCN[C@H](C)[C@H](O)c2ccccc2)c1 2018340 GDYUVHBMFVMBAF-KUHUBIRLSA-N 313.397 2.980 0 30 DFAC CC(=O)N1CCC(C(=O)Nc2ccc3nc(C)ccc3c2)CC1 105562 BEFUVROJWRMGMU-UHFFFAOYSA-N 311.385 2.740 0 30 DFAC C[C@@H](O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 22001166 XQILEIGQLCNNHX-GFCCVEGCSA-N 301.367 2.932 0 30 DFAC CSCC[C@H](NC(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(=O)O 2265289687 DLCLYUTWBTWFSL-AWYNBESOSA-N 311.447 2.525 0 30 DFAC CCOC(=O)c1cc(N)n(-c2nc3cc(Cl)ccc3s2)n1 118807 FYQCUCLERLYASG-UHFFFAOYSA-N 322.777 2.894 0 30 DFAC CCOC(=O)[C@@H]1C(=O)c2ccccc2CN1Cc1ccccc1 31829643 PFNJNATXIZKLCR-KRWDZBQOSA-N 309.365 2.817 0 30 DFAC CC(C)(CN)C1CCN(C(=O)C[C@@H]2OCc3ccccc32)CC1 1575310708 MYNDLOVOCGEYON-KRWDZBQOSA-N 316.445 2.872 0 30 DFAC CN(C(=O)OC(C)(C)C)[C@H]1CCCC[C@H]1Cc1noc(O)n1 96330727 KJMOTNYHLQDYEP-QWRGUYRKSA-N 311.382 2.743 0 30 DFAC CC(C)(C)OC(=O)NCCc1csc(Br)n1 98096570 XQIWDCFENCGYGA-UHFFFAOYSA-N 307.213 2.973 0 30 DFAC O=C(O)CNC(=O)c1cccnc1Sc1ccc(Cl)cc1 131991 CRXGGFJPZXDTTK-UHFFFAOYSA-N 322.773 2.701 0 30 DFAC CC1(C)C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)O1 33874549 SULKUAAIRXGOQJ-JTQLQIEISA-N 301.264 2.529 0 30 DFAC CC(C)(C)OC(=O)N[C@H](Cc1coc2ccccc12)C(=O)O 230143582 GIXKBPRQCICSHS-GFCCVEGCSA-N 305.330 2.953 0 30 DFAC CC(C)(C)OC(=O)N1CCC[C@@H](CCOC2CCNCC2)C1 1535990994 PLGDEDYUPHERMC-AWEZNQCLSA-N 312.454 2.792 0 30 DFAC Cc1ccc(SCC(=O)Nc2ccsc2C(N)=O)cc1 80621 DRAQABZYLDRNRC-UHFFFAOYSA-N 306.412 2.886 0 30 DFAC O=S(=O)(CCN1CCC(n2cccc2)CC1)c1ccccc1 58527400 LIZACXFQZIBSHI-UHFFFAOYSA-N 318.442 2.599 0 30 DFAC CNC(=O)c1cccc2cccc(I)c12 173176 SWEABWGWDCHGOF-UHFFFAOYSA-N 311.122 2.804 0 30 DFAC